############################################# # Avant-garde Materials Simulation ############################################# data_1 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 4.0615782818 _cell_length_b 15.5416351507 _cell_length_c 18.5284155864 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.2092172797 0.9023922262 0.3464996928 S2 -0.0456008000 3 C8_0 C 1.1601247822 0.7969326915 0.3189181001 C3 0.4517458000 2 C11_0 C 0.9999467741 0.8851509491 0.4271321617 C3 0.0995224000 2 N0_0 N 1.2770874202 0.7592427321 0.2571202694 N -0.5066723000 2 C9_0 C 0.9802420201 0.7505489665 0.3706885062 C3 -0.4854364000 2 C1_0 C 0.9457212296 0.9561725680 0.4797347073 C4 -0.1639421000 3 C10_0 C 0.8930536179 0.8018608440 0.4316550015 C3 -0.1193350000 2 C2_0 C 1.4587253461 0.7906313085 0.2007452875 C3 0.4659746000 2 H0_0 H 1.2357639688 0.6936351249 0.2514113228 H 0.3325750000 0 C0_0 C 0.8889715810 0.6638511137 0.3613315362 C2 0.5043514000 1 H1_0 H 0.8163469333 1.0104738195 0.4545106080 H 0.0677642000 0 H2_0 H 1.1775673280 0.9806575494 0.5022183701 H 0.0677642000 0 H3_0 H 0.7963706847 0.9320309442 0.5247338430 H 0.0677642000 0 H8_0 H 0.7489262605 0.7773173240 0.4766575908 H 0.1201610000 0 C3_0 C 1.5679660606 0.7336558632 0.1446583544 C3 -0.3694294000 2 C7_0 C 1.5482017797 0.8781563133 0.1940612502 C3 -0.1393062000 2 N2_0 N 0.8094328370 0.5921217883 0.3524305179 N -0.4826460000 1 N1_0 N 1.4950724745 0.6434023087 0.1444807194 N 0.6580224000 2 C4_0 C 1.7527923555 0.7649923771 0.0860477950 C3 -0.0094750000 2 C6_0 C 1.7304348220 0.9074920198 0.1360436817 C3 -0.1201610000 2 H7_0 H 1.4699233068 0.9247891110 0.2342765257 H 0.1201610000 0 O0_0 O 1.3152827312 0.6118972493 0.1936580912 O1 -0.3770620000 2 O1_0 O 1.6097270198 0.5973503689 0.0952071416 O1 -0.3770620000 2 C5_0 C 1.8331960413 0.8510714281 0.0811637773 C3 -0.1201610000 2 H4_0 H 1.8311760975 0.7189974371 0.0452567333 H 0.1201610000 0 H6_0 H 1.7960503693 0.9754044515 0.1339386194 H 0.1201610000 0 H5_0 H 1.9759642081 0.8746371404 0.0354905697 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 4.1100672323 _cell_length_b 15.3455167486 _cell_length_c 18.5128665675 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7045470310 0.8974864205 0.6545488068 S2 -0.0456008000 3 C8_0 C 0.6486103442 0.7919576049 0.6847076277 C3 0.4517458000 2 C11_0 C 0.4950513263 0.8782099206 0.5744513344 C3 0.0995224000 2 N0_0 N 0.7646144319 0.7549070471 0.7469739086 N -0.5066723000 2 C9_0 C 0.4657600383 0.7441909054 0.6342823389 C3 -0.4854364000 2 C1_0 C 0.4467808578 0.9484737914 0.5199512631 C4 -0.1639421000 3 C10_0 C 0.3825159181 0.7943499425 0.5720595123 C3 -0.1193350000 2 C2_0 C 0.9504314597 0.7872431493 0.8021999401 C3 0.4659746000 2 H0_0 H 0.7219423630 0.6886979772 0.7536592107 H 0.3325750000 0 C0_0 C 0.3689432745 0.6574084121 0.6463566010 C2 0.5043514000 1 H1_0 H 0.6779062650 0.9722193654 0.4976925368 H 0.0677642000 0 H2_0 H 0.3186009053 1.0045811176 0.5433910568 H 0.0677642000 0 H3_0 H 0.3013286393 0.9228265280 0.4750145749 H 0.0677642000 0 H8_0 H 0.2376925910 0.7687037376 0.5276804412 H 0.1201610000 0 C3_0 C 1.0642470256 0.7301275869 0.8581486960 C3 -0.3694294000 2 C7_0 C 1.0391354427 0.8759325369 0.8077661575 C3 -0.1393062000 2 N2_0 N 0.2849648474 0.5857711032 0.6580449068 N -0.4826460000 1 N1_0 N 0.9901885494 0.6388357272 0.8596118310 N 0.6580224000 2 C4_0 C 1.2546726708 0.7623359440 0.9153750743 C3 -0.0094750000 2 C6_0 C 1.2263232931 0.9061328236 0.8645296475 C3 -0.1201610000 2 H7_0 H 0.9542584904 0.9230050792 0.7681429067 H 0.1201610000 0 O0_0 O 0.8039126903 0.6066990458 0.8121199705 O1 -0.3770620000 2 O1_0 O 1.1100418367 0.5925721344 0.9083997139 O1 -0.3770620000 2 C5_0 C 1.3354157659 0.8495238328 0.9191081094 C3 -0.1201610000 2 H4_0 H 1.3368877358 0.7161569335 0.9560518497 H 0.1201610000 0 H6_0 H 1.2897883445 0.9750002838 0.8658878053 H 0.1201610000 0 H5_0 H 1.4826183046 0.8738403093 0.9636949759 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_3 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.4425940749 _cell_length_b 3.8742891618 _cell_length_c 15.1849231348 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.0745916138 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8220596124 0.6887718851 -0.3980758587 S2 -0.0456008000 3 C8_0 C -0.8022701231 0.8063696157 -0.2974206305 C3 0.4517458000 2 C11_0 C -0.9045072954 0.8295501003 -0.3629435888 C3 0.0995224000 2 N0_0 N -0.7424691312 0.7585174185 -0.2725265110 N -0.5066723000 2 C9_0 C -0.8582070621 0.9556027103 -0.2391024190 C3 -0.4854364000 2 C1_0 C -0.9522667933 0.8003234205 -0.4237224552 C4 -0.1639421000 3 C10_0 C -0.9157902170 0.9645987234 -0.2776119825 C3 -0.1193350000 2 C2_0 C -0.6827588041 0.6185285112 -0.3174001770 C3 0.4659746000 2 H0_0 H -0.7410367535 0.8252030659 -0.2067945338 H 0.3325750000 0 C0_0 C -0.8556325675 1.0864059854 -0.1534864434 C2 0.5043514000 1 H1_0 H -0.9626547003 0.5301415391 -0.4377552428 H 0.0677642000 0 H2_0 H -0.9317988612 0.9254416579 -0.4889686043 H 0.0677642000 0 H3_0 H -0.9999015018 0.9256462555 -0.3920789377 H 0.0677642000 0 H8_0 H -0.9637317478 1.0730120653 -0.2430685189 H 0.1201610000 0 C3_0 C -0.6295995564 0.5663131377 -0.2709905552 C3 -0.3694294000 2 C7_0 C -0.6698186884 0.5196820141 -0.4092169854 C3 -0.1393062000 2 N2_0 N -0.8520430925 1.1986775792 -0.0830455183 N -0.4826460000 1 N1_0 N -0.6346087966 0.6693607376 -0.1790071936 N 0.6580224000 2 C4_0 C -0.5686676477 0.4146421586 -0.3154249641 C3 -0.0094750000 2 C6_0 C -0.6093163616 0.3720842698 -0.4516724510 C3 -0.1201610000 2 H7_0 H -0.7068191447 0.5663732596 -0.4493365535 H 0.1201610000 0 O0_0 O -0.6867677221 0.8254729265 -0.1368090206 O1 -0.3770620000 2 O1_0 O -0.5870138812 0.6070734369 -0.1423720582 O1 -0.3770620000 2 C5_0 C -0.5583300738 0.3160529670 -0.4047713300 C3 -0.1201610000 2 H4_0 H -0.5298290260 0.3788757815 -0.2777123978 H 0.1201610000 0 H6_0 H -0.6017354780 0.3013784474 -0.5226732273 H 0.1201610000 0 H5_0 H -0.5106832844 0.2004350513 -0.4378456205 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_4 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 12.9048066069 _cell_length_b 8.0806903371 _cell_length_c 22.7201175937 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6910326241 0.0560332884 0.5202968107 S2 -0.0456008000 3 C8_0 C -0.6219932257 -0.0806441853 0.5638707596 C3 0.4517458000 2 C11_0 C -0.6613695411 -0.0511427001 0.4559561185 C3 0.0995224000 2 N0_0 N -0.6173649430 -0.0798707993 0.6243171049 N -0.5066723000 2 C9_0 C -0.5788055319 -0.2057392949 0.5290869226 C3 -0.4854364000 2 C1_0 C -0.6975531382 0.0115080525 0.3978011268 C4 -0.1639421000 3 C10_0 C -0.6022655073 -0.1876752610 0.4678967795 C3 -0.1193350000 2 C2_0 C -0.6217545395 0.0498027637 0.6632327191 C3 0.4659746000 2 H0_0 H -0.6100653780 -0.1919742120 0.6458710706 H 0.3325750000 0 C0_0 C -0.5181509771 -0.3321093129 0.5543547542 C2 0.5043514000 1 H1_0 H -0.6671024276 0.1360800382 0.3887148655 H 0.0677642000 0 H2_0 H -0.7824489030 0.0189446886 0.3955367957 H 0.0677642000 0 H3_0 H -0.6708215781 -0.0730439144 0.3631529479 H 0.0677642000 0 H8_0 H -0.5756474309 -0.2742587153 0.4344497198 H 0.1201610000 0 C3_0 C -0.6249508317 0.0203885294 0.7254613212 C3 -0.3694294000 2 C7_0 C -0.6208783403 0.2162214933 0.6445250437 C3 -0.1393062000 2 N2_0 N -0.4679845494 -0.4335206014 0.5777398905 N -0.4826460000 1 N1_0 N -0.6257761520 -0.1434506915 0.7499371049 N 0.6580224000 2 C4_0 C -0.6270187708 0.1530376191 0.7654584697 C3 -0.0094750000 2 C6_0 C -0.6223751114 0.3448162479 0.6846245631 C3 -0.1201610000 2 H7_0 H -0.6149255119 0.2439852233 0.5977949086 H 0.1201610000 0 O0_0 O -0.6177834238 -0.2668851570 0.7157261801 O1 -0.3770620000 2 O1_0 O -0.6345155974 -0.1619085055 0.8039948293 O1 -0.3770620000 2 C5_0 C -0.6260419547 0.3145079401 0.7454532831 C3 -0.1201610000 2 H4_0 H -0.6277700906 0.1237156188 0.8121998788 H 0.1201610000 0 H6_0 H -0.6185415903 0.4715037139 0.6686255780 H 0.1201610000 0 H5_0 H -0.6270731167 0.4178210623 0.7761872793 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 79.8584829599 _cell_length_b 3.8691509373 _cell_length_c 15.2294004872 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.1806079973 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0446707736 -0.0517424672 -0.6001176144 S2 -0.0456008000 3 C8_0 C -0.0496862191 0.0634534995 -0.4947104291 C3 0.4517458000 2 C11_0 C -0.0240173924 0.0841096620 -0.5847825852 C3 0.0995224000 2 N0_0 N -0.0646842338 0.0160588568 -0.4554528769 N -0.5066723000 2 C9_0 C -0.0357003371 0.2088601993 -0.4498526200 C3 -0.4854364000 2 C1_0 C -0.0120430158 0.0545515857 -0.6570910140 C4 -0.1639421000 3 C10_0 C -0.0212525946 0.2158664058 -0.5021480317 C3 -0.1193350000 2 C2_0 C -0.0795489234 -0.1247871534 -0.4857988836 C3 0.4659746000 2 H0_0 H -0.0650970836 0.0805904739 -0.3894321633 H 0.3325750000 0 C0_0 C -0.0362527647 0.3362626109 -0.3634694787 C2 0.5043514000 1 H1_0 H -0.0100273338 -0.2155375245 -0.6762540949 H 0.0677642000 0 H2_0 H 0.0000929141 0.1656342851 -0.6358252744 H 0.0677642000 0 H3_0 H -0.0168094730 0.1920710274 -0.7159973398 H 0.0677642000 0 H8_0 H -0.0092066220 0.3161256923 -0.4783165593 H 0.1201610000 0 C3_0 C -0.0928276060 -0.1817894630 -0.4265022748 C3 -0.3694294000 2 C7_0 C -0.0827161159 -0.2202395932 -0.5744127197 C3 -0.1393062000 2 N2_0 N -0.0369807250 0.4459843664 -0.2919765013 N -0.4826460000 1 N1_0 N -0.0916139850 -0.0839943496 -0.3355765316 N 0.6580224000 2 C4_0 C -0.1079919168 -0.3340783183 -0.4561599685 C3 -0.0094750000 2 C6_0 C -0.0977640976 -0.3688849953 -0.6021830143 C3 -0.1201610000 2 H7_0 H -0.0734751952 -0.1699541894 -0.6234517404 H 0.1201610000 0 O0_0 O -0.1034556720 -0.1529417594 -0.2872322962 O1 -0.3770620000 2 O1_0 O -0.0786629451 0.0740515632 -0.3060598045 O1 -0.3770620000 2 C5_0 C -0.1105134346 -0.4290975300 -0.5429694480 C3 -0.1201610000 2 H4_0 H -0.1176953011 -0.3734996816 -0.4090444959 H 0.1201610000 0 H6_0 H -0.0995951875 -0.4371804042 -0.6712800072 H 0.1201610000 0 H5_0 H -0.1223693645 -0.5454531818 -0.5644826079 H 0.1201610000 0 H5_1 H -0.1278382566 0.0491847652 -0.6831850997 H 0.1201610000 0 C5_1 C -0.1397210787 -0.0663994764 -0.7045443506 C3 -0.1201610000 2 C4_1 C -0.1422699709 -0.1626345052 -0.7912536424 C3 -0.0094750000 2 C6_1 C -0.1524754246 -0.1245679133 -0.6452348960 C3 -0.1201610000 2 C3_1 C -0.1574686237 -0.3139276892 -0.8207333456 C3 -0.3694294000 2 H4_1 H -0.1325606554 -0.1250957867 -0.8384295969 H 0.1201610000 0 C7_1 C -0.1675633712 -0.2719253297 -0.6728443235 C3 -0.1393062000 2 H6_1 H -0.1506170913 -0.0555875321 -0.5761933553 H 0.1201610000 0 N1_1 N -0.1586868550 -0.4142237429 -0.9114864540 N 0.6580224000 2 C2_1 C -0.1707612910 -0.3683043952 -0.7613671222 C3 0.4659746000 2 H7_1 H -0.1768167902 -0.3204067729 -0.6237556676 H 0.1201610000 0 O0_1 O -0.1717173173 -0.5692550000 -0.9409527493 O1 -0.3770620000 2 O1_1 O -0.1467628196 -0.3505750621 -0.9596976497 O1 -0.3770620000 2 N0_1 N -0.1856513159 -0.5078997841 -0.7915411659 N -0.5066723000 2 C8_1 C -0.2006084860 -0.5565380869 -0.7519795231 C3 0.4517458000 2 H0_1 H -0.1852593688 -0.5733947700 -0.8575113259 H 0.3325750000 0 S0_1 S -0.2055908195 -0.4409957940 -0.6465489865 S2 -0.0456008000 3 C9_1 C -0.2145632595 -0.7049690996 -0.7964642355 C3 -0.4854364000 2 C11_1 C -0.2261660658 -0.5821750201 -0.6612753555 C3 0.0995224000 2 C0_1 C -0.2139042044 -0.8339195347 -0.8826669542 C2 0.5043514000 1 C10_1 C -0.2289552550 -0.7155621244 -0.7437570041 C3 -0.1193350000 2 C1_1 C -0.2380949689 -0.5555819113 -0.5886647955 C4 -0.1639421000 3 N2_1 N -0.2130039725 -0.9445272597 -0.9539838503 N -0.4826460000 1 H8_1 H -0.2409133618 -0.8240235798 -0.7664238636 H 0.1201610000 0 H1_1 H -0.2406983118 -0.2857065153 -0.5714381633 H 0.0677642000 0 H2_1 H -0.2499842288 -0.6806362603 -0.6085706434 H 0.0677642000 0 H3_1 H -0.2329772598 -0.6829488904 -0.5290417121 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_6 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4382597872 _cell_length_b 7.8242645403 _cell_length_c 12.0109698328 _cell_angle_alpha 105.2204897305 _cell_angle_beta 104.4334807423 _cell_angle_gamma 63.3695179487 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3960850514 0.2544710437 0.8500665133 S2 -0.0456008000 3 C8_0 C 0.3096030509 0.4696962968 0.7995890643 C3 0.4517458000 2 C11_0 C 0.3008201935 0.3718282763 0.9808033126 C3 0.0995224000 2 N0_0 N 0.3170554100 0.4842144161 0.6894400529 N -0.5066723000 2 C9_0 C 0.2089856896 0.6265302149 0.8821662933 C3 -0.4854364000 2 C1_0 C 0.3317672988 0.2577852669 1.0710969045 C4 -0.1639421000 3 C10_0 C 0.2048459548 0.5683100152 0.9846418307 C3 -0.1193350000 2 C2_0 C 0.4435008239 0.3489886734 0.6123887641 C3 0.4659746000 2 H0_0 H 0.1956518287 0.5915808924 0.6500239886 H 0.3325750000 0 C0_0 C 0.1217726272 0.8199212054 0.8635066571 C2 0.5043514000 1 H1_0 H 0.4942638671 0.1814772832 1.1037438251 H 0.0677642000 0 H2_0 H 0.2679951383 0.1483365185 1.0365124789 H 0.0677642000 0 H3_0 H 0.2557454195 0.3557726351 1.1451050524 H 0.0677642000 0 H8_0 H 0.1327139774 0.6713027455 1.0578213456 H 0.1201610000 0 C3_0 C 0.3879361747 0.3460349785 0.4892416667 C3 -0.3694294000 2 C7_0 C 0.6339762504 0.2070604740 0.6511461635 C3 -0.1393062000 2 N2_0 N 0.0526034408 0.9801208573 0.8471989723 N -0.4826460000 1 N1_0 N 0.2005798549 0.4857471013 0.4395637196 N 0.6580224000 2 C4_0 C 0.5146385040 0.2010095012 0.4111732679 C3 -0.0094750000 2 C6_0 C 0.7572709066 0.0668297633 0.5730488839 C3 -0.1201610000 2 H7_0 H 0.6875447717 0.2095788008 0.7443093284 H 0.1201610000 0 O0_0 O 0.0954016563 0.6329952755 0.5062792884 O1 -0.3770620000 2 O1_0 O 0.1444636739 0.4597283341 0.3320054443 O1 -0.3770620000 2 C5_0 C 0.6974644161 0.0608429560 0.4519840824 C3 -0.1201610000 2 H4_0 H 0.4636796818 0.2038708865 0.3183554197 H 0.1201610000 0 H6_0 H 0.9038834557 -0.0385450323 0.6069045284 H 0.1201610000 0 H5_0 H 0.7954754601 -0.0515478308 0.3915259022 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_7 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 27.0315695083 _cell_length_b 8.2180407212 _cell_length_c 21.3097648051 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.9647282307 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0690449484 0.2936829555 0.7574054968 S2 -0.0456008000 3 C8_0 C 0.0663574025 0.0895767798 0.7769607942 C3 0.4517458000 2 C11_0 C 0.1088635456 0.2584827369 0.6951969556 C3 0.0995224000 2 N0_0 N 0.0381299906 0.0177719279 0.8219191433 N -0.5066723000 2 C9_0 C 0.0964182530 -0.0015527719 0.7368008987 C3 -0.4854364000 2 C1_0 C 0.1267930075 0.3944875218 0.6554473267 C4 -0.1639421000 3 C10_0 C 0.1196833332 0.0964033847 0.6904361476 C3 -0.1193350000 2 C2_0 C 0.0099506102 0.0799966064 0.8689819153 C3 0.4659746000 2 H0_0 H 0.0376132996 -0.1085090794 0.8224927931 H 0.3325750000 0 C0_0 C 0.1026636788 -0.1704711186 0.7446815236 C2 0.5043514000 1 H1_0 H 0.0962134815 0.4678417509 0.6359754559 H 0.0677642000 0 H2_0 H 0.1481883600 0.3437970944 0.6167946590 H 0.0677642000 0 H3_0 H 0.1505343705 0.4783905571 0.6824644344 H 0.0677642000 0 H8_0 H 0.1435103523 0.0483129069 0.6542125107 H 0.1201610000 0 C3_0 C -0.0203363089 -0.0262121456 0.9054929562 C3 -0.3694294000 2 C7_0 C 0.0083705463 0.2473274541 0.8838937048 C3 -0.1393062000 2 N2_0 N 0.1075599972 -0.3102166248 0.7539179052 N -0.4826460000 1 N1_0 N -0.0219417673 -0.1985713566 0.8956072006 N 0.6580224000 2 C4_0 C -0.0502152918 0.0359943177 0.9531896075 C3 -0.0094750000 2 C6_0 C -0.0208477143 0.3057911297 0.9316964376 C3 -0.1201610000 2 H7_0 H 0.0308345094 0.3327437879 0.8577862788 H 0.1201610000 0 O0_0 O -0.0526990102 -0.2822328448 0.9245096853 O1 -0.3770620000 2 O1_0 O 0.0079848209 -0.2641654137 0.8580391227 O1 -0.3770620000 2 C5_0 C -0.0505831565 0.2002678499 0.9666428621 C3 -0.1201610000 2 H4_0 H -0.0726194305 -0.0477449055 0.9801053395 H 0.1201610000 0 H6_0 H -0.0210168556 0.4363253293 0.9410415401 H 0.1201610000 0 H5_0 H -0.0738843100 0.2450406422 1.0040694163 H 0.1201610000 0 H8_1 H 0.1689791509 0.2556891876 0.7991149291 H 0.1201610000 0 C10_1 C 0.2015056763 0.2363215501 0.8288964870 C3 -0.1193350000 2 C9_1 C 0.2012158066 0.1376145343 0.8839496608 C3 -0.4854364000 2 C11_1 C 0.2464376065 0.3052302826 0.8173268373 C3 0.0995224000 2 C0_1 C 0.1594454826 0.0546240969 0.9062378248 C2 0.5043514000 1 C8_1 C 0.2473657040 0.1322046238 0.9151477511 C3 0.4517458000 2 S0_1 S 0.2896282013 0.2485611587 0.8748715090 S2 -0.0456008000 3 C1_1 C 0.2604440786 0.4159588449 0.7652052940 C4 -0.1639421000 3 N2_1 N 0.1251736771 -0.0149099693 0.9258605815 N -0.4826460000 1 N0_1 N 0.2551280128 0.0461831202 0.9694306479 N -0.5066723000 2 H1_1 H 0.2287515091 0.4305903697 0.7329247793 H 0.0677642000 0 H2_1 H 0.2711357321 0.5371528823 0.7824796804 H 0.0677642000 0 H3_1 H 0.2912211024 0.3672842511 0.7379137357 H 0.0677642000 0 C2_1 C 0.2961360271 0.0229859184 1.0070817455 C3 0.4659746000 2 H0_1 H 0.2249240241 -0.0168106741 0.9867029281 H 0.3325750000 0 C3_1 C 0.2928887802 -0.0765762049 1.0622797361 C3 -0.3694294000 2 C7_1 C 0.3426817805 0.0932506945 0.9950856956 C3 -0.1393062000 2 N1_1 N 0.2480104673 -0.1555792015 1.0802212927 N 0.6580224000 2 C4_1 C 0.3343105685 -0.1011871490 1.1017704448 C3 -0.0094750000 2 C6_1 C 0.3830593912 0.0669852908 1.0346824772 C3 -0.1201610000 2 H7_1 H 0.3477008972 0.1698462435 0.9540984504 H 0.1201610000 0 O0_1 O 0.2093732377 -0.1407029977 1.0458054834 O1 -0.3770620000 2 O1_1 O 0.2473505501 -0.2379951408 1.1293318997 O1 -0.3770620000 2 C5_1 C 0.3792616063 -0.0307993396 1.0883785303 C3 -0.1201610000 2 H4_1 H 0.3300987889 -0.1767217412 1.1431573113 H 0.1201610000 0 H6_1 H 0.4180221244 0.1247253550 1.0231744089 H 0.1201610000 0 H5_1 H 0.4110442880 -0.0531296108 1.1192454315 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_8 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.0966880913 _cell_length_b 23.2863806024 _cell_length_c 12.5858705064 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.1692732945 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3925033620 0.9565932853 0.1395434390 S2 -0.0456008000 3 C8_0 C -0.3348978462 0.9163034662 0.2509730705 C3 0.4517458000 2 C11_0 C -0.2824770500 1.0204960038 0.1971819894 C3 0.0995224000 2 N0_0 N -0.3584524165 0.8578655005 0.2616879326 N -0.5066723000 2 C9_0 C -0.2332595461 0.9521490731 0.3299420286 C3 -0.4854364000 2 C1_0 C -0.2873765779 1.0754377662 0.1366857812 C4 -0.1639421000 3 C10_0 C -0.2045025332 1.0110652907 0.2979387771 C3 -0.1193350000 2 C2_0 C -0.4641930487 0.8163221191 0.1971823692 C3 0.4659746000 2 H0_0 H -0.2552400305 0.8396369244 0.3246565729 H 0.3325750000 0 C0_0 C -0.1591890705 0.9300080831 0.4282314900 C2 0.5043514000 1 H1_0 H -0.1297633544 1.0732241541 0.0586050690 H 0.0677642000 0 H2_0 H -0.1947553337 1.1103755757 0.1826482001 H 0.0677642000 0 H3_0 H -0.5369575117 1.0871922584 0.1217682818 H 0.0677642000 0 H8_0 H -0.1279049505 1.0448207743 0.3491903654 H 0.1201610000 0 C3_0 C -0.4115106109 0.7567758461 0.2185194174 C3 -0.3694294000 2 C7_0 C -0.6278860886 0.8289467222 0.1084008075 C3 -0.1393062000 2 N2_0 N -0.0962456698 0.9096391418 0.5081235417 N -0.4826460000 1 N1_0 N -0.2402547637 0.7383656123 0.3041660196 N 0.6580224000 2 C4_0 C -0.5166962411 0.7136643560 0.1526913981 C3 -0.0094750000 2 C6_0 C -0.7320153804 0.7858737625 0.0449620633 C3 -0.1201610000 2 H7_0 H -0.6825967028 0.8733718778 0.0909079398 H 0.1201610000 0 O0_0 O -0.1938568967 0.6861445828 0.3176972022 O1 -0.3770620000 2 O1_0 O -0.1344016409 0.7755819078 0.3648978707 O1 -0.3770620000 2 C5_0 C -0.6766242477 0.7277702349 0.0665616592 C3 -0.1201610000 2 H4_0 H -0.4639637101 0.6692140514 0.1705184769 H 0.1201610000 0 H6_0 H -0.8629607799 0.7972358727 -0.0218826704 H 0.1201610000 0 H5_0 H -0.7615768263 0.6941265784 0.0169648383 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_9 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5615622575 _cell_length_b 11.2912324475 _cell_length_c 14.1477324350 _cell_angle_alpha 80.7016348899 _cell_angle_beta 90.9841932983 _cell_angle_gamma 89.2354514405 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9692223895 0.3302504632 0.1591531393 S2 -0.0456008000 3 C8_0 C 0.9144380510 0.2747185119 0.2759372420 C3 0.4517458000 2 C11_0 C 0.9316649853 0.4788310110 0.1734341910 C3 0.0995224000 2 N0_0 N 0.9076987372 0.1568600081 0.3179548763 N -0.5066723000 2 C9_0 C 0.8689713433 0.3700503429 0.3239379427 C3 -0.4854364000 2 C1_0 C 0.9551047993 0.5794646513 0.0925375701 C4 -0.1639421000 3 C10_0 C 0.8798689558 0.4846406560 0.2646596543 C3 -0.1193350000 2 C2_0 C 0.9610540965 0.0525935399 0.2880401703 C3 0.4659746000 2 H0_0 H 0.8564518083 0.1397010308 0.3862356946 H 0.3325750000 0 C0_0 C 0.8168831535 0.3544241086 0.4200720845 C2 0.5043514000 1 H1_0 H 1.0904781240 0.5824379256 0.0650116291 H 0.0677642000 0 H2_0 H 0.9277483274 0.6653457330 0.1164944554 H 0.0677642000 0 H3_0 H 0.8621339577 0.5735892976 0.0328987323 H 0.0677642000 0 H8_0 H 0.8495876675 0.5684546399 0.2900156284 H 0.1201610000 0 C3_0 C 0.9390189949 -0.0607885674 0.3489797444 C3 -0.3694294000 2 C7_0 C 1.0383237830 0.0491736128 0.1982803214 C3 -0.1393062000 2 N2_0 N 0.7722693772 0.3425781776 0.4999112859 N -0.4826460000 1 N1_0 N 0.8551743340 -0.0720058500 0.4403405968 N 0.6580224000 2 C4_0 C 0.9989614652 -0.1681214589 0.3212114204 C3 -0.0094750000 2 C6_0 C 1.0933851850 -0.0579672453 0.1714819738 C3 -0.1201610000 2 H7_0 H 1.0582003623 0.1315091513 0.1483078933 H 0.1201610000 0 O0_0 O 0.8002867765 0.0217116480 0.4704828677 O1 -0.3770620000 2 O1_0 O 0.8366459001 -0.1735065945 0.4881574848 O1 -0.3770620000 2 C5_0 C 1.0759874871 -0.1673740564 0.2333957561 C3 -0.1201610000 2 H4_0 H 0.9852079302 -0.2504973729 0.3719551995 H 0.1201610000 0 H6_0 H 1.1536017886 -0.0555858654 0.1017467894 H 0.1201610000 0 H5_0 H 1.1253686631 -0.2504808890 0.2130480735 H 0.1201610000 0 C0_1 C 0.5335502026 0.3460756841 0.0616181256 C2 0.5043514000 1 N2_1 N 0.5820677091 0.3592432776 -0.0175669631 N -0.4826460000 1 C9_1 C 0.4796823108 0.3258579114 0.1577367938 C3 -0.4854364000 2 C8_1 C 0.4821476661 0.2103501846 0.2125495559 C3 0.4517458000 2 C10_1 C 0.4221265546 0.4163529409 0.2108280702 C3 -0.1193350000 2 S0_1 S 0.4128661345 0.2168797104 0.3271812025 S2 -0.0456008000 3 N0_1 N 0.5362286195 0.1102607499 0.1770586880 N -0.5066723000 2 C11_1 C 0.3819816084 0.3718554137 0.3037292148 C3 0.0995224000 2 H8_1 H 0.4109745952 0.5106017289 0.1788903631 H 0.1201610000 0 C2_1 C 0.5397179176 -0.0089100536 0.2160141221 C3 0.4659746000 2 H0_1 H 0.5822802831 0.1233357799 0.1075458628 H 0.3325750000 0 C1_1 C 0.3228268531 0.4362977801 0.3820814203 C4 -0.1639421000 3 C3_1 C 0.6046294860 -0.0965929497 0.1614660957 C3 -0.3694294000 2 C7_1 C 0.4808124908 -0.0526331791 0.3093028990 C3 -0.1393062000 2 H1_1 H 0.4312579403 0.4433252377 0.4337547552 H 0.0677642000 0 H2_1 H 0.2765083884 0.5273611142 0.3526898883 H 0.0677642000 0 H3_1 H 0.2144456126 0.3900859980 0.4226990597 H 0.0677642000 0 N1_1 N 0.6773841943 -0.0647087008 0.0682495153 N 0.6580224000 2 C4_1 C 0.6012597032 -0.2196978134 0.1987423849 C3 -0.0094750000 2 C6_1 C 0.4825918492 -0.1739827396 0.3454099378 C3 -0.1201610000 2 H7_1 H 0.4287325842 0.0087170734 0.3541636386 H 0.1201610000 0 O0_1 O 0.7403194120 -0.1441299781 0.0264384583 O1 -0.3770620000 2 O1_1 O 0.6777784603 0.0450815902 0.0297916983 O1 -0.3770620000 2 C5_1 C 0.5415254861 -0.2587160832 0.2899245802 C3 -0.1201610000 2 H4_1 H 0.6448911753 -0.2821427732 0.1526615767 H 0.1201610000 0 H6_1 H 0.4325756366 -0.2041321112 0.4168498613 H 0.1201610000 0 H5_1 H 0.5385478314 -0.3541836273 0.3183255985 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_10 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.5001299503 _cell_length_b 3.9241684484 _cell_length_c 29.8557016092 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.7779745253 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1765381782 0.8620336121 0.7991605687 S2 -0.0456008000 3 C8_0 C -0.1964562508 0.7481842255 0.8501844995 C3 0.4517458000 2 C11_0 C -0.0954161682 0.7015725126 0.8168328714 C3 0.0995224000 2 N0_0 N -0.2555814225 0.8059492459 0.8627088230 N -0.5066723000 2 C9_0 C -0.1418126271 0.5827383370 0.8794789034 C3 -0.4854364000 2 C1_0 C -0.0475445038 0.7271042779 0.7864410358 C4 -0.1639421000 3 C10_0 C -0.0848940236 0.5604040139 0.8598693265 C3 -0.1193350000 2 C2_0 C -0.3141816189 0.9609447537 0.8404766533 C3 0.4659746000 2 H0_0 H -0.2582190278 0.7214084372 0.8951864302 H 0.3325750000 0 C0_0 C -0.1451917124 0.4445347148 0.9223543888 C2 0.5043514000 1 H1_0 H -0.0690260461 0.6168530223 0.7523502399 H 0.0677642000 0 H2_0 H -0.0010818975 0.5895938449 0.8021415056 H 0.0677642000 0 H3_0 H -0.0346367278 0.9931812068 0.7810366776 H 0.0677642000 0 H8_0 H -0.0381080976 0.4373708811 0.8771376500 H 0.1201610000 0 C3_0 C -0.3689443367 0.9844753730 0.8626653119 C3 -0.3694294000 2 C7_0 C -0.3245923154 1.1038760474 0.7958817770 C3 -0.1393062000 2 N2_0 N -0.1494309419 0.3241157863 0.9574774713 N -0.4826460000 1 N1_0 N -0.3658971038 0.8470774953 0.9076500716 N 0.6580224000 2 C4_0 C -0.4297301801 1.1396360420 0.8402588400 C3 -0.0094750000 2 C6_0 C -0.3846180986 1.2597975784 0.7746815545 C3 -0.1201610000 2 H7_0 H -0.2851283937 1.0932801696 0.7772135515 H 0.1201610000 0 O0_0 O -0.3131343745 0.6954184607 0.9292641533 O1 -0.3770620000 2 O1_0 O -0.4156065879 0.8765386006 0.9246640167 O1 -0.3770620000 2 C5_0 C -0.4379361102 1.2768836260 0.7967085071 C3 -0.1201610000 2 H4_0 H -0.4701478500 1.1482365651 0.8580745558 H 0.1201610000 0 H6_0 H -0.3898446718 1.3708795515 0.7405537889 H 0.1201610000 0 H5_0 H -0.4852707363 1.3978344432 0.7800464910 H 0.1201610000 0 N2_1 N -0.1499138215 1.2133234449 0.7051301860 N -0.4826460000 1 C0_1 C -0.1463668000 1.3462169483 0.6706237245 C2 0.5043514000 1 C9_1 C -0.1434820766 1.4990551927 0.6285041271 C3 -0.4854364000 2 C8_1 C -0.1992918481 1.6563827640 0.5993747346 C3 0.4517458000 2 C10_1 C -0.0857264453 1.5033509642 0.6096598169 C3 -0.1193350000 2 S0_1 S -0.1794992162 1.7929766411 0.5492037371 S2 -0.0456008000 3 N0_1 N -0.2587481707 1.7000637776 0.6120271602 N -0.5066723000 2 C11_1 C -0.0969169178 1.6531563434 0.5671375185 C3 0.0995224000 2 H8_1 H -0.0376509725 1.3938827618 0.6270182855 H 0.1201610000 0 C2_1 C -0.3179752951 1.8503645726 0.5900759258 C3 0.4659746000 2 H0_1 H -0.2596941710 1.6264695426 0.6452667573 H 0.3325750000 0 C1_1 C -0.0487564694 1.6960112439 0.5372320546 C4 -0.1639421000 3 C3_1 C -0.3700849838 1.8990280375 0.6141643450 C3 -0.3694294000 2 C7_1 C -0.3315209148 1.9623354867 0.5437951901 C3 -0.1393062000 2 H1_1 H -0.0678935053 1.5733238363 0.5036040489 H 0.0677642000 0 H2_1 H -0.0004978137 1.5786024874 0.5540129907 H 0.0677642000 0 H3_1 H -0.0399851401 1.9655453530 0.5306665054 H 0.0677642000 0 N1_1 N -0.3647783103 1.7780564680 0.6602415384 N 0.6580224000 2 C4_1 C -0.4303983577 2.0626001437 0.5926077701 C3 -0.0094750000 2 C6_1 C -0.3914512711 2.1211109416 0.5231878372 C3 -0.1201610000 2 H7_1 H -0.2955355966 1.9168174472 0.5229405380 H 0.1201610000 0 O0_1 O -0.3123432541 1.6201525318 0.6811266721 O1 -0.3770620000 2 O1_1 O -0.4124274342 1.8256009543 0.6788589861 O1 -0.3770620000 2 C5_1 C -0.4411561632 2.1756914203 0.5476794342 C3 -0.1201610000 2 H4_1 H -0.4684138922 2.0970368621 0.6121213026 H 0.1201610000 0 H6_1 H -0.3997202174 2.2013694218 0.4873282211 H 0.1201610000 0 H5_1 H -0.4882301773 2.3013573020 0.5316921289 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_11 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7632273272 _cell_length_b 12.1093238454 _cell_length_c 13.9246366576 _cell_angle_alpha 105.3171335247 _cell_angle_beta 93.9489478684 _cell_angle_gamma 108.1051872281 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2650272504 0.6273484114 0.9342986400 S2 -0.0456008000 3 C8_0 C 0.0689079019 0.6493007184 0.8892759691 C3 0.4517458000 2 C11_0 C 0.1590274793 0.4703572231 0.9002681824 C3 0.0995224000 2 N0_0 N 0.0567586714 0.7583934995 0.8836830112 N -0.5066723000 2 C9_0 C -0.0730450990 0.5370930323 0.8485525179 C3 -0.4854364000 2 C1_0 C 0.2620410412 0.3910604481 0.9202425027 C4 -0.1639421000 3 C10_0 C -0.0194500596 0.4362152677 0.8552125577 C3 -0.1193350000 2 C2_0 C 0.1534140916 0.8741954785 0.9446908198 C3 0.4659746000 2 H0_0 H -0.0236874671 0.7576504998 0.8212884591 H 0.3325750000 0 C0_0 C -0.2502745593 0.5280802158 0.8083093293 C2 0.5043514000 1 H1_0 H 0.1694780665 0.2958913170 0.8947000689 H 0.0677642000 0 H2_0 H 0.3151025442 0.4144070908 1.0009308621 H 0.0677642000 0 H3_0 H 0.3795978614 0.3980272450 0.8794675161 H 0.0677642000 0 H8_0 H -0.1129717399 0.3423442797 0.8284757097 H 0.1201610000 0 C3_0 C 0.1565018874 0.9785559531 0.9139768441 C3 -0.3694294000 2 C7_0 C 0.2515050045 0.8959531378 1.0408968175 C3 -0.1393062000 2 N2_0 N -0.3980607130 0.5219539399 0.7767176650 N -0.4826460000 1 N1_0 N 0.0602132970 0.9685534819 0.8187271752 N 0.6580224000 2 C4_0 C 0.2553929189 1.0967620278 0.9776422664 C3 -0.0094750000 2 C6_0 C 0.3453813890 1.0129971017 1.1030252450 C3 -0.1201610000 2 H7_0 H 0.2517197340 0.8198523386 1.0684301402 H 0.1201610000 0 O0_0 O -0.0517812074 0.8655455142 0.7656815597 O1 -0.3770620000 2 O1_0 O 0.0874105342 1.0607419189 0.7899738336 O1 -0.3770620000 2 C5_0 C 0.3479097940 1.1147109166 1.0718101762 C3 -0.1201610000 2 H4_0 H 0.2556686514 1.1728053563 0.9501897063 H 0.1201610000 0 H6_0 H 0.4173631454 1.0253015647 1.1771350430 H 0.1201610000 0 H5_0 H 0.4210181240 1.2066654899 1.1213540783 H 0.1201610000 0 N2_1 N 0.4248995363 0.8122780139 1.2197565044 N -0.4826460000 1 C0_1 C 0.4758669632 0.8176297904 1.3026009433 C2 0.5043514000 1 C9_1 C 0.5385616707 0.8245789743 1.4020247488 C3 -0.4854364000 2 C8_1 C 0.6666162647 0.9305268542 1.4703712987 C3 0.4517458000 2 C10_1 C 0.4858241205 0.7251676631 1.4435131389 C3 -0.1193350000 2 S0_1 S 0.7161545257 0.9044000443 1.5834588447 S2 -0.0456008000 3 N0_1 N 0.7376885003 1.0373885774 1.4475186735 N -0.5066723000 2 C11_1 C 0.5704570440 0.7534009489 1.5405829908 C3 0.0995224000 2 H8_1 H 0.3921729262 0.6348957980 1.4004187461 H 0.1201610000 0 C2_1 C 0.8694098367 1.1461976096 1.5013664534 C3 0.4659746000 2 H0_1 H 0.6846946091 1.0407576478 1.3783705160 H 0.3325750000 0 C1_1 C 0.5576145348 0.6728096075 1.6062683853 C4 -0.1639421000 3 C3_1 C 0.9122517380 1.2481263246 1.4621960110 C3 -0.3694294000 2 C7_1 C 0.9706104758 1.1644863599 1.5959768306 C3 -0.1393062000 2 H1_1 H 0.4574906965 0.5821290201 1.5669414881 H 0.0677642000 0 H2_1 H 0.5138368689 0.7078118772 1.6780329683 H 0.0677642000 0 H3_1 H 0.6903892945 0.6622684633 1.6248779579 H 0.0677642000 0 N1_1 N 0.8232788575 1.2424142775 1.3666279206 N 0.6580224000 2 C4_1 C 1.0459230304 1.3605336279 1.5175138980 C3 -0.0094750000 2 C6_1 C 1.1027951192 1.2754908984 1.6481713604 C3 -0.1201610000 2 H7_1 H 0.9496679659 1.0904727244 1.6291590377 H 0.1201610000 0 O0_1 O 0.8652884827 1.3350780984 1.3377901815 O1 -0.3770620000 2 O1_1 O 0.7027547564 1.1431116402 1.3126373943 O1 -0.3770620000 2 C5_1 C 1.1404968982 1.3755343246 1.6102780910 C3 -0.1201610000 2 H4_1 H 1.0725465722 1.4345006217 1.4840366410 H 0.1201610000 0 H6_1 H 1.1798328471 1.2838253734 1.7195507304 H 0.1201610000 0 H5_1 H 1.2435368770 1.4625504517 1.6530790583 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.3479260234 _cell_length_b 3.8706430974 _cell_length_c 15.2303595909 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.4800934057 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5893357515 1.4471363568 0.9439806638 S2 -0.0456008000 3 C8_0 C 0.5992894011 1.5627181558 1.0542943553 C3 0.4517458000 2 C11_0 C 0.5480378244 1.5832328284 0.9387789016 C3 0.0995224000 2 N0_0 N 0.6292344008 1.5153288251 1.1084302986 N -0.5066723000 2 C9_0 C 0.5713051835 1.7086268221 1.0851929851 C3 -0.4854364000 2 C1_0 C 0.5241360448 1.5532151434 0.8546600476 C4 -0.1639421000 3 C10_0 C 0.5424438307 1.7150379548 1.0186242073 C3 -0.1193350000 2 C2_0 C 0.6589622533 1.3740187414 1.0929420252 C3 0.4659746000 2 H0_0 H 0.6299904928 1.5802635305 1.1747895505 H 0.3325750000 0 C0_0 C 0.5723591506 1.8364357043 1.1720583248 C2 0.5043514000 1 H1_0 H 0.5200493545 1.2829744782 0.8338053125 H 0.0677642000 0 H2_0 H 0.5337494392 1.6892661537 0.8003396533 H 0.0677642000 0 H3_0 H 0.4998773331 1.6652943647 0.8637252009 H 0.0677642000 0 H8_0 H 0.5183351161 1.8151753159 1.0305049014 H 0.1201610000 0 C3_0 C 0.6854696172 1.3177891189 1.1653974753 C3 -0.3694294000 2 C7_0 C 0.6653543668 1.2773256361 1.0075819847 C3 -0.1393062000 2 N2_0 N 0.5737903001 1.9465997152 1.2442037523 N -0.4826460000 1 N1_0 N 0.6829839666 1.4167079853 1.2549791462 N 0.6580224000 2 C4_0 C 0.7158076465 1.1651720406 1.1508691871 C3 -0.0094750000 2 C6_0 C 0.6954614955 1.1284259727 0.9948252588 C3 -0.1201610000 2 H7_0 H 0.6468994108 1.3267724095 0.9493852968 H 0.1201610000 0 O0_0 O 0.6570594193 1.5745560187 1.2715703513 O1 -0.3770620000 2 O1_0 O 0.7066364672 1.3490393004 1.3149988981 O1 -0.3770620000 2 C5_0 C 0.7209061301 1.0689904515 1.0666482376 C3 -0.1201610000 2 H4_0 H 0.7351726690 1.1263677076 1.2076227514 H 0.1201610000 0 H6_0 H 0.6991704242 1.0592462050 0.9276193041 H 0.1201610000 0 H5_0 H 0.7446222378 0.9523480564 1.0569582901 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.5559216508 _cell_length_b 13.8925295474 _cell_length_c 20.0128079004 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.1479391933 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5371187479 -0.0775331907 -0.3337410358 S2 -0.0456008000 3 C8_0 C -0.6455727346 -0.1794100840 -0.3565135688 C3 0.4517458000 2 C11_0 C -0.6056434483 -0.0725563713 -0.2549508898 C3 0.0995224000 2 N0_0 N -0.6501551310 -0.2304408445 -0.4153694419 N -0.5066723000 2 C9_0 C -0.7337780544 -0.2070587370 -0.3044841868 C3 -0.4854364000 2 C1_0 C -0.5484774785 0.0025288490 -0.2050281712 C4 -0.1639421000 3 C10_0 C -0.7098660335 -0.1453655466 -0.2474673284 C3 -0.1193350000 2 C2_0 C -0.5788413078 -0.2173894141 -0.4726663617 C3 0.4659746000 2 H0_0 H -0.7190062133 -0.2920788748 -0.4184320704 H 0.3325750000 0 C0_0 C -0.8303900093 -0.2890796893 -0.3095758846 C2 0.5043514000 1 H1_0 H -0.6375258980 0.0152886574 -0.1705186808 H 0.0677642000 0 H2_0 H -0.5252943386 0.0707891967 -0.2295211513 H 0.0677642000 0 H3_0 H -0.4394356326 -0.0201897655 -0.1749785391 H 0.0677642000 0 H8_0 H -0.7700086690 -0.1548038954 -0.2027152543 H 0.1201610000 0 C3_0 C -0.6102200120 -0.2831270701 -0.5278745300 C3 -0.3694294000 2 C7_0 C -0.4740893943 -0.1408483646 -0.4815670202 C3 -0.1393062000 2 N2_0 N -0.9076079016 -0.3588106979 -0.3156010374 N -0.4826460000 1 N1_0 N -0.7150053778 -0.3632833355 -0.5261303737 N 0.6580224000 2 C4_0 C -0.5375301598 -0.2714109741 -0.5870670519 C3 -0.0094750000 2 C6_0 C -0.4043161746 -0.1303985070 -0.5403953430 C3 -0.1201610000 2 H7_0 H -0.4474191877 -0.0879388950 -0.4419501043 H 0.1201610000 0 O0_0 O -0.7496882068 -0.4111390235 -0.5784930618 O1 -0.3770620000 2 O1_0 O -0.7698866345 -0.3847519535 -0.4716635187 O1 -0.3770620000 2 C5_0 C -0.4349389844 -0.1961182477 -0.5935803436 C3 -0.1201610000 2 H4_0 H -0.5638781033 -0.3237103103 -0.6271074490 H 0.1201610000 0 H6_0 H -0.3263219603 -0.0692427658 -0.5450935866 H 0.1201610000 0 H5_0 H -0.3786976586 -0.1880833823 -0.6395450466 H 0.1201610000 0 C0_1 C -0.1974010116 -0.1942407021 -0.2561003627 C2 0.5043514000 1 N2_1 N -0.1106943027 -0.1288988234 -0.2557617982 N -0.4826460000 1 C9_1 C -0.3008788502 -0.2729989427 -0.2561649547 C3 -0.4854364000 2 C8_1 C -0.3322214013 -0.3351862868 -0.3113459511 C3 0.4517458000 2 C10_1 C -0.3860606919 -0.2981295125 -0.2010850919 C3 -0.1193350000 2 S0_1 S -0.4632216234 -0.4234693121 -0.2930272328 S2 -0.0456008000 3 N0_1 N -0.2660542904 -0.3233452252 -0.3702786240 N -0.5066723000 2 C11_1 C -0.4793794114 -0.3776158217 -0.2131869962 C3 0.0995224000 2 H8_1 H -0.3799645253 -0.2568908920 -0.1546320100 H 0.1201610000 0 C2_1 C -0.2723131542 -0.3780922997 -0.4272908408 C3 0.4659746000 2 H0_1 H -0.1894074765 -0.2659711682 -0.3723124117 H 0.3325750000 0 C1_1 C -0.5886471156 -0.4223302997 -0.1689658872 C4 -0.1639421000 3 C3_1 C -0.1835962323 -0.3511222222 -0.4814025917 C3 -0.3694294000 2 C7_1 C -0.3641656829 -0.4627121047 -0.4367435979 C3 -0.1393062000 2 H1_1 H -0.7092534457 -0.4251289428 -0.1940731245 H 0.0677642000 0 H2_1 H -0.5879892023 -0.3798380858 -0.1227123302 H 0.0677642000 0 H3_1 H -0.5560074669 -0.4967703957 -0.1553845165 H 0.0677642000 0 N1_1 N -0.0910517708 -0.2652634754 -0.4803821284 N 0.6580224000 2 C4_1 C -0.1859230729 -0.4085817160 -0.5393557012 C3 -0.0094750000 2 C6_1 C -0.3663356798 -0.5174944481 -0.4945083771 C3 -0.1201610000 2 H7_1 H -0.4346575194 -0.4868996699 -0.3979271965 H 0.1201610000 0 O0_1 O -0.0230532753 -0.2439189330 -0.5307197819 O1 -0.3770620000 2 O1_1 O -0.0806659530 -0.2114678978 -0.4289664564 O1 -0.3770620000 2 C5_1 C -0.2760233974 -0.4910905914 -0.5462005374 C3 -0.1201610000 2 H4_1 H -0.1133299699 -0.3857668571 -0.5778689828 H 0.1201610000 0 H6_1 H -0.4372410536 -0.5828577680 -0.4988529777 H 0.1201610000 0 H5_1 H -0.2762451087 -0.5359983864 -0.5908098052 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.0492516333 _cell_length_b 3.8860370582 _cell_length_c 15.1140066962 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.9527888917 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6604565089 0.1862843708 -0.9747650442 S2 -0.0456008000 3 C8_0 C -0.6506375347 0.3063219713 -0.8692245501 C3 0.4517458000 2 C11_0 C -0.7015369818 0.3269967781 -0.9589818191 C3 0.0995224000 2 N0_0 N -0.6208742764 0.2595865304 -0.8300956913 N -0.5066723000 2 C9_0 C -0.6785103154 0.4566269211 -0.8240116817 C3 -0.4854364000 2 C1_0 C -0.7253222832 0.2951990463 -1.0310701122 C4 -0.1639421000 3 C10_0 C -0.7071755909 0.4642286375 -0.8761609370 C3 -0.1193350000 2 C2_0 C -0.5911291681 0.1182478807 -0.8608114745 C3 0.4659746000 2 H0_0 H -0.6201795197 0.3286806226 -0.7639010265 H 0.3325750000 0 C0_0 C -0.6772230154 0.5900038629 -0.7376977572 C2 0.5043514000 1 H1_0 H -0.7490429976 0.4208506941 -1.0105923654 H 0.0677642000 0 H2_0 H -0.7305003690 0.0252199487 -1.0469448655 H 0.0677642000 0 H3_0 H -0.7151317218 0.4179212067 -1.0921491814 H 0.0677642000 0 H8_0 H -0.7310527638 0.5732434519 -0.8528721613 H 0.1201610000 0 C3_0 C -0.5646521859 0.0691840554 -0.8016401616 C3 -0.3694294000 2 C7_0 C -0.5846788169 0.0151640544 -0.9496966761 C3 -0.1393062000 2 N2_0 N -0.6753953394 0.7045128911 -0.6663760255 N -0.4826460000 1 N1_0 N -0.5671472085 0.1766588760 -0.7107518412 N 0.6580224000 2 C4_0 C -0.5342916345 -0.0832299117 -0.8315709812 C3 -0.0094750000 2 C6_0 C -0.5545384915 -0.1330848328 -0.9777852130 C3 -0.1201610000 2 H7_0 H -0.6031170035 0.0589909177 -0.9987471722 H 0.1201610000 0 O0_0 O -0.5433736787 0.1183075629 -0.6627213899 O1 -0.3770620000 2 O1_0 O -0.5931910255 0.3326892864 -0.6809129731 O1 -0.3770620000 2 C5_0 C -0.5291225599 -0.1857198435 -0.9185978448 C3 -0.1201610000 2 H4_0 H -0.5149565154 -0.1162808010 -0.7844941314 H 0.1201610000 0 H6_0 H -0.5507590349 -0.2067983787 -1.0471272786 H 0.1201610000 0 H5_0 H -0.5053679221 -0.3016220198 -0.9403392376 H 0.1201610000 0 H8_1 H -0.7672575724 0.0732468945 -0.8828664483 H 0.1201610000 0 C10_1 C -0.7910694562 -0.0380458968 -0.8598786143 C3 -0.1193350000 2 C9_1 C -0.8195969298 -0.0493373493 -0.9124724483 C3 -0.4854364000 2 C11_1 C -0.7967440357 -0.1749671702 -0.7770400217 C3 0.0995224000 2 C0_1 C -0.8208722366 0.0841868180 -0.9987668578 C2 0.5043514000 1 C8_1 C -0.8474050221 -0.2023903867 -0.8676105782 C3 0.4517458000 2 S0_1 S -0.8377217938 -0.3195983196 -0.7617650971 S2 -0.0456008000 3 C1_1 C -0.7730361160 -0.2035362955 -0.7046895097 C4 -0.1639421000 3 N2_1 N -0.8227308577 0.1992830354 -1.0700151623 N -0.4826460000 1 N0_1 N -0.8770134480 -0.2519874869 -0.9072540774 N -0.5066723000 2 H1_1 H -0.7833425023 -0.0796062874 -0.6439020244 H 0.0677642000 0 H2_1 H -0.7677455021 -0.4727561450 -0.6882897326 H 0.0677642000 0 H3_1 H -0.7493578794 -0.0771891122 -0.7252399243 H 0.0677642000 0 C2_1 C -0.9066535698 -0.3980530729 -0.8775713112 C3 0.4659746000 2 H0_1 H -0.8777051738 -0.1789355347 -0.9732060870 H 0.3325750000 0 C3_1 C -0.9331393764 -0.4401659568 -0.9370837335 C3 -0.3694294000 2 C7_1 C -0.9130337895 -0.5120876278 -0.7895190204 C3 -0.1393062000 2 N1_1 N -0.9309315860 -0.3159202372 -1.0266898770 N 0.6580224000 2 C4_1 C -0.9633168101 -0.5991869673 -0.9085190433 C3 -0.0094750000 2 C6_1 C -0.9430621809 -0.6657490957 -0.7626354400 C3 -0.1201610000 2 H7_1 H -0.8945531952 -0.4741852658 -0.7402687733 H 0.1201610000 0 O0_1 O -0.9045607778 -0.1640153545 -1.0559074423 O1 -0.3770620000 2 O1_1 O -0.9552372065 -0.3550555399 -1.0740841996 O1 -0.3770620000 2 C5_1 C -0.9683907237 -0.7132070109 -0.8223823238 C3 -0.1201610000 2 H4_1 H -0.9826448662 -0.6287388476 -0.9557001878 H 0.1201610000 0 H6_1 H -0.9468085784 -0.7493616830 -0.6940014975 H 0.1201610000 0 H5_1 H -0.9919078520 -0.8366125045 -0.8015900333 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 44.6357804420 _cell_length_b 3.8984624554 _cell_length_c 40.9151237021 _cell_angle_alpha 90.0000000000 _cell_angle_beta 41.1137682960 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3017441631 0.4211037058 0.1409102308 S2 -0.0456008000 3 C8_0 C -0.3525851597 0.3173489801 0.2015519103 C3 0.4517458000 2 C11_0 C -0.3200437247 0.2674763886 0.1182344968 C3 0.0995224000 2 N0_0 N -0.3645453666 0.3731627603 0.2433113861 N -0.5066723000 2 C9_0 C -0.3823257300 0.1606834002 0.2036202275 C3 -0.4854364000 2 C1_0 C -0.2899505776 0.2810368339 0.0641880593 C4 -0.1639421000 3 C10_0 C -0.3632304285 0.1378339750 0.1559399844 C3 -0.1193350000 2 C2_0 C -0.3419639473 0.5232491838 0.2503345884 C3 0.4659746000 2 H0_0 H -0.3966181789 0.2889636848 0.2767706860 H 0.3325750000 0 C0_0 C -0.4252309278 0.0305899142 0.2478770047 C2 0.5043514000 1 H1_0 H -0.3075208359 0.1635478167 0.0577537635 H 0.0677642000 0 H2_0 H -0.2579088838 0.1430851115 0.0421906040 H 0.0677642000 0 H3_0 H -0.2808468117 0.5453841692 0.0501226745 H 0.0677642000 0 H8_0 H -0.3813703307 0.0270031650 0.1502443016 H 0.1201610000 0 C3_0 C -0.3631789135 0.5404111022 0.2993574934 C3 -0.3694294000 2 C7_0 C -0.2979246299 0.6670234771 0.2113626565 C3 -0.1393062000 2 N2_0 N -0.4604202436 -0.0839496183 0.2848150655 N -0.4826460000 1 N1_0 N -0.4075268891 0.4014929934 0.3423452783 N 0.6580224000 2 C4_0 C -0.3403678618 0.6904297669 0.3071963351 C3 -0.0094750000 2 C6_0 C -0.2763271242 0.8179222935 0.2200520743 C3 -0.1201610000 2 H7_0 H -0.2800834625 0.6620914399 0.1734182036 H 0.1201610000 0 O0_0 O -0.4295790734 0.2566213745 0.3376713331 O1 -0.3770620000 2 O1_0 O -0.4235853743 0.4232360616 0.3836942603 O1 -0.3770620000 2 C5_0 C -0.2973916060 0.8287905927 0.2681807501 C3 -0.1201610000 2 H4_0 H -0.3574350204 0.6942888909 0.3447788282 H 0.1201610000 0 H6_0 H -0.2426423869 0.9296024083 0.1888184862 H 0.1201610000 0 H5_0 H -0.2804465470 0.9457389369 0.2751176918 H 0.1201610000 0 N2_1 N -0.2098281581 0.7201474156 0.0342659685 N -0.4826460000 1 C0_1 C -0.1744382252 0.8319949175 -0.0027201090 C2 0.5043514000 1 C9_1 C -0.1314785864 0.9612457003 -0.0469967483 C3 -0.4854364000 2 C8_1 C -0.1018008374 1.1189068360 -0.0490381225 C3 0.4517458000 2 C10_1 C -0.1126298116 0.9425347713 -0.0945783002 C3 -0.1193350000 2 S0_1 S -0.0513182256 1.2287997306 -0.1095259088 S2 -0.0456008000 3 N0_1 N -0.1141141002 1.1824399735 -0.0071967981 N -0.5066723000 2 C11_1 C -0.0696804309 1.0763996602 -0.1321584703 C3 0.0995224000 2 H8_1 H -0.1307734749 0.8318209295 -0.1002757557 H 0.1201610000 0 C2_1 C -0.0914927791 1.3370664317 -0.0004629413 C3 0.4659746000 2 H0_1 H -0.1473853669 1.1227829705 0.0266462904 H 0.3325750000 0 C1_1 C -0.0396193159 1.0944446109 -0.1861540586 C4 -0.1639421000 3 C3_1 C -0.1150886453 1.4092484238 0.0488842699 C3 -0.3694294000 2 C7_1 C -0.0450531689 1.4314739947 -0.0401689457 C3 -0.1393062000 2 H1_1 H -0.0075741948 0.9561178613 -0.2081818473 H 0.0677642000 0 H2_1 H -0.0306568853 1.3598854271 -0.1998145165 H 0.0677642000 0 H3_1 H -0.0571107078 0.9791468389 -0.1927948367 H 0.0677642000 0 N1_1 N -0.1616296661 1.3118820820 0.0926159242 N 0.6580224000 2 C4_1 C -0.0927295650 1.5752361475 0.0564510342 C3 -0.0094750000 2 C6_1 C -0.0236548495 1.5926514955 -0.0318001008 C3 -0.1201610000 2 H7_1 H -0.0247789182 1.3699273289 -0.0782933303 H 0.1201610000 0 O0_1 O -0.1828924288 1.1452218290 0.0882913280 O1 -0.3770620000 2 O1_1 O -0.1802704024 1.3890090445 0.1343121104 O1 -0.3770620000 2 C5_1 C -0.0475054512 1.6681732226 0.0166818703 C3 -0.1201610000 2 H4_1 H -0.1118409417 1.6277955073 0.0943521206 H 0.1201610000 0 H6_1 H 0.0123002604 1.6584679827 -0.0635811473 H 0.1201610000 0 H5_1 H -0.0308823923 1.7957708449 0.0234341458 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_16 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7112808794 _cell_length_b 11.3834435658 _cell_length_c 14.5670686971 _cell_angle_alpha 110.4260778654 _cell_angle_beta 89.1812707696 _cell_angle_gamma 83.3734008201 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2600537672 0.2933177030 0.4083524610 S2 -0.0456008000 3 C8_0 C 0.3172331368 0.3786603716 0.5247917405 C3 0.4517458000 2 C11_0 C 0.3168000887 0.1489157325 0.4230499161 C3 0.0995224000 2 N0_0 N 0.3063488892 0.5073276970 0.5669307237 N -0.5066723000 2 C9_0 C 0.3790999735 0.2960593906 0.5730685352 C3 -0.4854364000 2 C1_0 C 0.2993865393 0.0288563000 0.3407330846 C4 -0.1639421000 3 C10_0 C 0.3753622371 0.1664084818 0.5144258991 C3 -0.1193350000 2 C2_0 C 0.2434863790 0.6030800846 0.5349226924 C3 0.4659746000 2 H0_0 H 0.3476747473 0.5430581182 0.6377546507 H 0.3325750000 0 C0_0 C 0.4428740657 0.3371973068 0.6677802624 C2 0.5043514000 1 H1_0 H 0.1707380802 0.0311284337 0.3092717518 H 0.0677642000 0 H2_0 H 0.3142329507 -0.0507189183 0.3672840207 H 0.0677642000 0 H3_0 H 0.4006735203 0.0096167011 0.2814071272 H 0.0677642000 0 H8_0 H 0.4123866184 0.0898401486 0.5414100520 H 0.1201610000 0 C3_0 C 0.2421176924 0.7324610808 0.5979742753 C3 -0.3694294000 2 C7_0 C 0.1771136818 0.5824852272 0.4413997940 C3 -0.1393062000 2 N2_0 N 0.4993414655 0.3710584184 0.7456677360 N -0.4826460000 1 N1_0 N 0.3021168167 0.7669969994 0.6951889860 N 0.6580224000 2 C4_0 C 0.1788421078 0.8325599463 0.5668960994 C3 -0.0094750000 2 C6_0 C 0.1150457463 0.6823398799 0.4123391373 C3 -0.1201610000 2 H7_0 H 0.1723365940 0.4871198120 0.3900925588 H 0.1201610000 0 O0_0 O 0.3675762272 0.6814536697 0.7262752376 O1 -0.3770620000 2 O1_0 O 0.2890804265 0.8810515788 0.7480822900 O1 -0.3770620000 2 C5_0 C 0.1156346470 0.8082257146 0.4747799176 C3 -0.1201610000 2 H4_0 H 0.1805573415 0.9288114199 0.6176975913 H 0.1201610000 0 H6_0 H 0.0643361927 0.6621285607 0.3398709022 H 0.1201610000 0 H5_0 H 0.0641041779 0.8847389583 0.4503477840 H 0.1201610000 0 H1_1 H 0.3214477784 0.1871179152 0.1687801036 H 0.0677642000 0 C1_1 C 0.4044564667 0.1477433095 0.1003004713 C4 -0.1639421000 3 C11_1 C 0.3438795777 0.2061976639 0.0277090964 C3 0.0995224000 2 H2_1 H 0.5385773416 0.1636669178 0.1202725154 H 0.0677642000 0 H3_1 H 0.3995620270 0.0456404330 0.0695704210 H 0.0677642000 0 S0_1 S 0.3230387333 0.3692870947 0.0591888099 S2 -0.0456008000 3 C10_1 C 0.2961517855 0.1494186984 -0.0659702032 C3 -0.1193350000 2 C8_1 C 0.2474668569 0.3630392352 -0.0534758839 C3 0.4517458000 2 C9_1 C 0.2407130226 0.2368405619 -0.1134003790 C3 -0.4854364000 2 H8_1 H 0.2974661637 0.0479535080 -0.1015458391 H 0.1201610000 0 N0_1 N 0.1971167617 0.4633838963 -0.0824888137 N -0.5066723000 2 C0_1 C 0.1781566461 0.1992715698 -0.2084137663 C2 0.5043514000 1 C2_1 C 0.1943461312 0.5909166597 -0.0358456583 C3 0.4659746000 2 H0_1 H 0.1566777061 0.4425850518 -0.1533124189 H 0.3325750000 0 N2_1 N 0.1244456292 0.1651621743 -0.2869883540 N -0.4826460000 1 C3_1 C 0.1261891227 0.6771784566 -0.0826773871 C3 -0.3694294000 2 C7_1 C 0.2553596285 0.6448775857 0.0589899272 C3 -0.1393062000 2 N1_1 N 0.0583345773 0.6359083275 -0.1782802363 N 0.6580224000 2 C4_1 C 0.1191797430 0.8084916833 -0.0346541383 C3 -0.0094750000 2 C6_1 C 0.2460818250 0.7743376088 0.1049269614 C3 -0.1201610000 2 H7_1 H 0.3139091176 0.5859064905 0.0980248792 H 0.1201610000 0 O0_1 O 0.0693134563 0.5186357091 -0.2271610088 O1 -0.3770620000 2 O1_1 O -0.0110281324 0.7157697999 -0.2118568471 O1 -0.3770620000 2 C5_1 C 0.1766734790 0.8575916064 0.0587866975 C3 -0.1201610000 2 H4_1 H 0.0668018148 0.8688913623 -0.0739842787 H 0.1201610000 0 H6_1 H 0.2951588876 0.8100577724 0.1779525745 H 0.1201610000 0 H5_1 H 0.1677420117 0.9594144788 0.0961135916 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_17 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.0901667459 _cell_length_b 17.9011880123 _cell_length_c 18.2130759881 _cell_angle_alpha 118.1631967221 _cell_angle_beta 95.1181910056 _cell_angle_gamma 87.9831941983 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0200557148 0.3761497389 0.0386947614 S2 -0.0456008000 3 C8_0 C -0.1617167835 0.2883743322 0.0342798581 C3 0.4517458000 2 C11_0 C 0.0181149760 0.3310775968 -0.0689748158 C3 0.0995224000 2 N0_0 N -0.2362240156 0.2888777682 0.1073155780 N -0.5066723000 2 C9_0 C -0.2205774488 0.2260192176 -0.0487931639 C3 -0.4854364000 2 C1_0 C 0.1404159492 0.3794009515 -0.1091615097 C4 -0.1639421000 3 C10_0 C -0.1138622267 0.2509162677 -0.1068347851 C3 -0.1193350000 2 C2_0 C -0.1623551187 0.2277353652 0.1312153905 C3 0.4659746000 2 H0_0 H -0.3476443042 0.3412028145 0.1516110664 H 0.3325750000 0 C0_0 C -0.3864149744 0.1491850313 -0.0725634596 C2 0.5043514000 1 H1_0 H 0.2156433828 0.3350041606 -0.1712671490 H 0.0677642000 0 H2_0 H 0.3524744761 0.4198687303 -0.0727630223 H 0.0677642000 0 H3_0 H -0.0515933350 0.4198890414 -0.1176701988 H 0.0677642000 0 H8_0 H -0.1379963905 0.2112202082 -0.1743841336 H 0.1201610000 0 C3_0 C -0.2626544886 0.2346783241 0.2075637865 C3 -0.3694294000 2 C7_0 C 0.0218611580 0.1554148024 0.0823670155 C3 -0.1393062000 2 N2_0 N -0.5278321860 0.0860974964 -0.0916029423 N -0.4826460000 1 N1_0 N -0.4509640785 0.3042705271 0.2624388641 N 0.6580224000 2 C4_0 C -0.1848982465 0.1711029177 0.2309125405 C3 -0.0094750000 2 C6_0 C 0.0942034046 0.0935989183 0.1061717087 C3 -0.1201610000 2 H7_0 H 0.1120479562 0.1487685627 0.0252306452 H 0.1201610000 0 O0_0 O -0.5342494207 0.3620830628 0.2432013638 O1 -0.3770620000 2 O1_0 O -0.5333334065 0.3069645993 0.3281522850 O1 -0.3770620000 2 C5_0 C -0.0111814814 0.1005999671 0.1806255500 C3 -0.1201610000 2 H4_0 H -0.2709052332 0.1796326720 0.2891800791 H 0.1201610000 0 H6_0 H 0.2395002831 0.0391050103 0.0673004019 H 0.1201610000 0 H5_0 H 0.0428427415 0.0503635977 0.1973428041 H 0.1201610000 0 O1_1 O -0.3608392836 0.5039764527 0.2011661373 O1 -0.3770620000 2 N1_1 N -0.3859474839 0.5721643730 0.2659815838 N 0.6580224000 2 O0_1 O -0.5640527023 0.6314578333 0.2654916220 O1 -0.3770620000 2 C3_1 C -0.2149672142 0.5839583371 0.3431489132 C3 -0.3694294000 2 C2_1 C -0.2432346956 0.6596289651 0.4208079260 C3 0.4659746000 2 C4_1 C -0.0222678697 0.5161759052 0.3397373381 C3 -0.0094750000 2 N0_1 N -0.4239219097 0.7263545592 0.4224826635 N -0.5066723000 2 C7_1 C -0.0781388012 0.6606328225 0.4927149478 C3 -0.1393062000 2 C5_1 C 0.1396148749 0.5198491836 0.4112545000 C3 -0.1201610000 2 H4_1 H -0.0016385246 0.4608072794 0.2794707765 H 0.1201610000 0 C8_1 C -0.4782010598 0.8057261200 0.4854930248 C3 0.4517458000 2 H0_1 H -0.5270665200 0.7120749097 0.3630219269 H 0.3325750000 0 C6_1 C 0.1079272428 0.5926090516 0.4880334853 C3 -0.1201610000 2 H7_1 H -0.0975986172 0.7150436472 0.5537892950 H 0.1201610000 0 H5_1 H 0.2882395327 0.4664171305 0.4067550562 H 0.1201610000 0 S0_1 S -0.3407979151 0.8471094744 0.5899363585 S2 -0.0456008000 3 C9_1 C -0.6596404077 0.8670800056 0.4722903351 C3 -0.4854364000 2 H6_1 H 0.2319366120 0.5972496225 0.5455248588 H 0.1201610000 0 C11_1 C -0.5146393494 0.9457248955 0.6159506749 C3 0.0995224000 2 C0_1 C -0.8137740679 0.8502050792 0.3936035381 C2 0.5043514000 1 C10_1 C -0.6751246204 0.9459610935 0.5469893535 C3 -0.1193350000 2 C1_1 C -0.4779394180 1.0156154982 0.7035833632 C4 -0.1639421000 3 N2_1 N -0.9466016225 0.8349842872 0.3282654884 N -0.4826460000 1 H8_1 H -0.8024238042 1.0013281030 0.5495209484 H 0.1201610000 0 H1_1 H -0.5647342444 0.9974936761 0.7484114704 H 0.0677642000 0 H2_1 H -0.6193432770 1.0706117832 0.7079062969 H 0.0677642000 0 H3_1 H -0.2205212338 1.0361995236 0.7238912927 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_18 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.6260023983 _cell_length_b 3.9321690545 _cell_length_c 31.7424778911 _cell_angle_alpha 90.0000000000 _cell_angle_beta 50.5008767398 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3525284417 0.1094612998 0.3426620919 S2 -0.0456008000 3 C8_0 C -0.3298821322 0.0519502106 0.3837403051 C3 0.4517458000 2 C11_0 C -0.4344494733 -0.0803967276 0.3896445926 C3 0.0995224000 2 N0_0 N -0.2690077477 0.1515067236 0.3733876008 N -0.5066723000 2 C9_0 C -0.3843677683 -0.1161000920 0.4321258575 C3 -0.4854364000 2 C1_0 C -0.4846404821 -0.1173721114 0.3786864419 C4 -0.1639421000 3 C10_0 C -0.4432486990 -0.1864438294 0.4346519122 C3 -0.1193350000 2 C2_0 C -0.2105531674 0.3209175977 0.3305018572 C3 0.4659746000 2 H0_0 H -0.2650530554 0.0980443894 0.4034117981 H 0.3325750000 0 C0_0 C -0.3794055087 -0.2164288987 0.4721791749 C2 0.5043514000 1 H1_0 H -0.4602711240 -0.2492472588 0.3398694081 H 0.0677642000 0 H2_0 H -0.5032445726 0.1308701971 0.3766840028 H 0.0677642000 0 H3_0 H -0.5306425778 -0.2619665231 0.4120983169 H 0.0677642000 0 H8_0 H -0.4906061019 -0.3150103494 0.4687305269 H 0.1201610000 0 C3_0 C -0.1542127522 0.3961812144 0.3313764532 C3 -0.3694294000 2 C7_0 C -0.2017363300 0.4298513475 0.2839895415 C3 -0.1393062000 2 N2_0 N -0.3745868713 -0.3077718495 0.5048114325 N -0.4826460000 1 N1_0 N -0.1554486685 0.2960986709 0.3754440752 N 0.6580224000 2 C4_0 C -0.0936464040 0.5686964895 0.2876140663 C3 -0.0094750000 2 C6_0 C -0.1417336529 0.5995318636 0.2414006364 C3 -0.1201610000 2 H7_0 H -0.2425234350 0.3802819404 0.2808884530 H 0.1201610000 0 O0_0 O -0.1041880543 0.3662767960 0.3731486837 O1 -0.3770620000 2 O1_0 O -0.2081321572 0.1353227930 0.4156697457 O1 -0.3770620000 2 C5_0 C -0.0868832796 0.6693907096 0.2428222108 C3 -0.1201610000 2 H4_0 H -0.0527585325 0.6205714718 0.2905554587 H 0.1201610000 0 H6_0 H -0.1375819356 0.6797268573 0.2065285237 H 0.1201610000 0 H5_0 H -0.0396958879 0.8026821569 0.2092235307 H 0.1201610000 0 O0_1 O -0.3985549115 0.2962763386 0.2709931816 O1 -0.3770620000 2 N1_1 N -0.3462491135 0.3392077114 0.2219325118 N 0.6580224000 2 O1_1 O -0.2913846713 0.4871397144 0.2082250271 O1 -0.3770620000 2 C3_1 C -0.3491577521 0.2224291285 0.1806345173 C3 -0.3694294000 2 C2_1 C -0.2929259214 0.2761905564 0.1234353161 C3 0.4659746000 2 C4_1 C -0.4114788622 0.0582284030 0.1988099555 C3 -0.0094750000 2 N0_1 N -0.2324001589 0.4330474485 0.1063376014 N -0.5066723000 2 C7_1 C -0.3041486234 0.1607922320 0.0872998824 C3 -0.1393062000 2 C5_1 C -0.4203632296 -0.0512195141 0.1622377949 C3 -0.1201610000 2 H4_1 H -0.4520759077 0.0198292811 0.2425176346 H 0.1201610000 0 C8_1 C -0.1710954694 0.5081960212 0.0552673511 C3 0.4517458000 2 H0_1 H -0.2346169391 0.4965156161 0.1391618131 H 0.3325750000 0 C6_1 C -0.3659889178 0.0014608868 0.1060519620 C3 -0.1201610000 2 H7_1 H -0.2639244311 0.1985714310 0.0435525769 H 0.1201610000 0 H5_1 H -0.4690846497 -0.1758698136 0.1769405552 H 0.1201610000 0 S0_1 S -0.1506807884 0.4240257652 -0.0068019619 S2 -0.0456008000 3 C9_1 C -0.1141537527 0.6684575496 0.0472228824 C3 -0.4854364000 2 H6_1 H -0.3716577039 -0.0821645965 0.0762455017 H 0.1201610000 0 C11_1 C -0.0664021114 0.5912395631 -0.0435928652 C3 0.0995224000 2 C0_1 C -0.1175658321 0.7828896111 0.0909119974 C2 0.5043514000 1 C10_1 C -0.0551651057 0.7104486315 -0.0092469531 C3 -0.1193350000 2 C1_1 C -0.0166742701 0.5896974112 -0.1043740029 C4 -0.1639421000 3 N2_1 N -0.1219925818 0.8838146698 0.1277412735 N -0.4826460000 1 H8_1 H -0.0057862568 0.8262147996 -0.0240925300 H 0.1201610000 0 H1_1 H -0.0008045386 0.3291894710 -0.1201869443 H 0.0677642000 0 H2_1 H -0.0404257519 0.7024529421 -0.1209121188 H 0.0677642000 0 H3_1 H 0.0308800230 0.7324164840 -0.1193515656 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_19 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.7876478816 _cell_length_b 3.9138572755 _cell_length_c 30.4798051470 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.8874230678 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1780053511 0.9301229252 0.7206424469 S2 -0.0456008000 3 C8_0 C -0.1972068826 0.8523062533 0.7768315359 C3 0.4517458000 2 C11_0 C -0.0962794000 0.7599105071 0.7182186933 C3 0.0995224000 2 N0_0 N -0.2569029656 0.9229364462 0.8039190760 N -0.5066723000 2 C9_0 C -0.1418082589 0.6938756407 0.7927798492 C3 -0.4854364000 2 C1_0 C -0.0489223514 0.7414064233 0.6756722096 C4 -0.1639421000 3 C10_0 C -0.0849524274 0.6458193285 0.7589829674 C3 -0.1193350000 2 C2_0 C -0.3164881183 1.0740822096 0.7960900913 C3 0.4659746000 2 H0_0 H -0.2600474057 0.8436499277 0.8366542748 H 0.3325750000 0 C0_0 C -0.1451722079 0.5823035581 0.8368795166 C2 0.5043514000 1 H1_0 H -0.0717381786 0.5964861918 0.6506252886 H 0.0677642000 0 H2_0 H -0.0015283046 0.6138515287 0.6814370950 H 0.0677642000 0 H3_0 H -0.0359817976 0.9954118562 0.6616250438 H 0.0677642000 0 H8_0 H -0.0376406066 0.5237794553 0.7647920296 H 0.1201610000 0 C3_0 C -0.3733351274 1.0934308451 0.8309311035 C3 -0.3694294000 2 C7_0 C -0.3258235976 1.2164960974 0.7547614330 C3 -0.1393062000 2 N2_0 N -0.1500288324 0.4851694095 0.8735560536 N -0.4826460000 1 N1_0 N -0.3715426515 0.9555367997 0.8744042532 N 0.6580224000 2 C4_0 C -0.4350894010 1.2435348104 0.8233171434 C3 -0.0094750000 2 C6_0 C -0.3868747076 1.3676440228 0.7481678712 C3 -0.1201610000 2 H7_0 H -0.2844685448 1.2118595192 0.7271902950 H 0.1201610000 0 O0_0 O -0.3173413195 0.8159502668 0.8833915269 O1 -0.3770620000 2 O1_0 O -0.4236267185 0.9733187653 0.9026078388 O1 -0.3770620000 2 C5_0 C -0.4422596116 1.3803097202 0.7824762669 C3 -0.1201610000 2 H4_0 H -0.4771073697 1.2485277430 0.8504085287 H 0.1201610000 0 H6_0 H -0.3910641583 1.4782082188 0.7158352253 H 0.1201610000 0 H5_0 H -0.4904276428 1.4973526816 0.7773892457 H 0.1201610000 0 N2_1 N -0.1499107305 1.1651642633 0.6204679531 N -0.4826460000 1 C0_1 C -0.1468696255 1.2686102009 0.5841617762 C2 0.5043514000 1 C9_1 C -0.1440504515 1.3900782926 0.5405135507 C3 -0.4854364000 2 C8_1 C -0.1987027019 1.5604171474 0.5252250490 C3 0.4517458000 2 C10_1 C -0.0865034031 1.3549528149 0.5068838616 C3 -0.1193350000 2 S0_1 S -0.1780733834 1.6629191713 0.4698523702 S2 -0.0456008000 3 N0_1 N -0.2574684248 1.6420162697 0.5526449978 N -0.5066723000 2 C11_1 C -0.0965216148 1.4912216163 0.4669844601 C3 0.0995224000 2 H8_1 H -0.0394236788 1.2294754943 0.5124171063 H 0.1201610000 0 C2_1 C -0.3155568653 1.8083878541 0.5449102995 C3 0.4659746000 2 H0_1 H -0.2584486776 1.5909039555 0.5861527397 H 0.3325750000 0 C1_1 C -0.0480319160 1.4997750689 0.4248983539 C4 -0.1639421000 3 C3_1 C -0.3660584096 1.9032237092 0.5814073382 C3 -0.3694294000 2 C7_1 C -0.3293771919 1.8931523497 0.5019878036 C3 -0.1393062000 2 H1_1 H -0.0704196731 1.3767370601 0.3979654733 H 0.0677642000 0 H2_1 H -0.0010060454 1.3640163726 0.4295116841 H 0.0677642000 0 H3_1 H -0.0344657253 1.7624596058 0.4143689248 H 0.0677642000 0 N1_1 N -0.3596717115 1.8220775689 0.6266053143 N 0.6580224000 2 C4_1 C -0.4254972811 2.0782600473 0.5740946781 C3 -0.0094750000 2 C6_1 C -0.3885206475 2.0636243553 0.4955666091 C3 -0.1201610000 2 H7_1 H -0.2944372275 1.8158131267 0.4729026953 H 0.1201610000 0 O0_1 O -0.3093806475 1.6455575990 0.6350551030 O1 -0.3770620000 2 O1_1 O -0.4042459744 1.9237873619 0.6568341899 O1 -0.3770620000 2 C5_1 C -0.4369724635 2.1590324415 0.5316930725 C3 -0.1201610000 2 H4_1 H -0.4622948131 2.1482269483 0.6025948654 H 0.1201610000 0 H6_1 H -0.3972501637 2.1211414678 0.4618263445 H 0.1201610000 0 H5_1 H -0.4834017544 2.2940010138 0.5268306533 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_20 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 12.8737431250 _cell_length_b 8.0579544136 _cell_length_c 45.9288843026 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8093357268 0.3413452405 0.8589528352 S2 -0.0456008000 3 C8_0 C -0.8782262346 0.2000371895 0.8381171656 C3 0.4517458000 2 C11_0 C -0.8362928908 0.2367689383 0.8912510227 C3 0.0995224000 2 N0_0 N -0.8833759415 0.1978211109 0.8082296513 N -0.5066723000 2 C9_0 C -0.9196729401 0.0760074213 0.8559413234 C3 -0.4854364000 2 C1_0 C -0.7976669578 0.3018653134 0.9196317328 C4 -0.1639421000 3 C10_0 C -0.8948899473 0.0983195507 0.8860478093 C3 -0.1193350000 2 C2_0 C -0.8805198566 0.3268807782 0.7888480930 C3 0.4659746000 2 H0_0 H -0.8872846931 0.0844278713 0.7977849359 H 0.3325750000 0 C0_0 C -0.9788791465 -0.0554788443 0.8444260271 C2 0.5043514000 1 H1_0 H -0.7125976598 0.2922312199 0.9211951974 H 0.0677642000 0 H2_0 H -0.8313999969 0.2290278941 0.9374541550 H 0.0677642000 0 H3_0 H -0.8194465170 0.4320948439 0.9231125262 H 0.0677642000 0 H8_0 H -0.9209262161 0.0129995209 0.9029219251 H 0.1201610000 0 C3_0 C -0.8734007267 0.2967939560 0.7581677706 C3 -0.3694294000 2 C7_0 C -0.8871974937 0.4937347665 0.7978979161 C3 -0.1393062000 2 N2_0 N -1.0277414810 -0.1630092391 0.8340693152 N -0.4826460000 1 N1_0 N -0.8675824419 0.1320632217 0.7462327703 N 0.6580224000 2 C4_0 C -0.8723219242 0.4292128838 0.7382637032 C3 -0.0094750000 2 C6_0 C -0.8862308610 0.6222692470 0.7779538300 C3 -0.1201610000 2 H7_0 H -0.8974293968 0.5219271963 0.8208855363 H 0.1201610000 0 O0_0 O -0.8743497822 0.0083795416 0.7632534791 O1 -0.3770620000 2 O1_0 O -0.8558197203 0.1135080623 0.7196026665 O1 -0.3770620000 2 C5_0 C -0.8782724519 0.5913211384 0.7479621234 C3 -0.1201610000 2 H4_0 H -0.8680645990 0.3990888913 0.7152009060 H 0.1201610000 0 H6_0 H -0.8941218122 0.7491147957 0.7857293757 H 0.1201610000 0 H5_0 H -0.8774699036 0.6944681346 0.7326554908 H 0.1201610000 0 C10_1 C -1.1027599757 0.4726089989 0.8631410637 C3 -0.1193350000 2 C9_1 C -1.0776042793 0.4914298249 0.8933266321 C3 -0.4854364000 2 C11_1 C -1.1574456094 0.3310745881 0.8572470772 C3 0.0995224000 2 H8_1 H -1.0801865138 0.5627131828 0.8466298332 H 0.1201610000 0 C0_1 C -1.0236000413 0.6279499668 0.9050886425 C2 0.5043514000 1 C8_1 C -1.1144224408 0.3604532612 0.9105212066 C3 0.4517458000 2 S0_1 S -1.1803829373 0.2187801578 0.8890114284 S2 -0.0456008000 3 C1_1 C -1.1945375994 0.2677788999 0.8285731107 C4 -0.1639421000 3 N2_1 N -0.9796764434 0.7416625371 0.9151523332 N -0.4826460000 1 N0_1 N -1.1063450334 0.3557745749 0.9403061606 N -0.5066723000 2 H1_1 H -1.1643002380 0.1428188604 0.8239738672 H 0.0677642000 0 H2_1 H -1.2797120249 0.2603359388 0.8276280979 H 0.0677642000 0 H3_1 H -1.1685512132 0.3522649617 0.8112875404 H 0.0677642000 0 C2_1 C -1.1164911072 0.2254186333 0.9593258953 C3 0.4659746000 2 H0_1 H -1.0936800902 0.4663937890 0.9511496633 H 0.3325750000 0 C3_1 C -1.1219933839 0.2535222704 0.9901060945 C3 -0.3694294000 2 C7_1 C -1.1202053231 0.0587665552 0.9499195944 C3 -0.1393062000 2 N1_1 N -1.1192453754 0.4169780999 1.0025259941 N 0.6580224000 2 C4_1 C -1.1308555945 0.1202104298 1.0096928855 C3 -0.0094750000 2 C6_1 C -1.1288711793 -0.0706426339 0.9695688504 C3 -0.1201610000 2 H7_1 H -1.1117498736 0.0301997007 0.9268955884 H 0.1201610000 0 O0_1 O -1.1042227025 0.5407990274 0.9859490498 O1 -0.3770620000 2 O1_1 O -1.1322580213 0.4346921196 1.0291233865 O1 -0.3770620000 2 C5_1 C -1.1345446077 -0.0412582745 0.9996348295 C3 -0.1201610000 2 H4_1 H -1.1327597906 0.1491251959 1.0328220457 H 0.1201610000 0 H6_1 H -1.1286815416 -0.1975426097 0.9614794595 H 0.1201610000 0 H5_1 H -1.1399673653 -0.1453266128 1.0146746716 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_21 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.2452622540 _cell_length_b 3.9682851104 _cell_length_c 20.4682379344 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9228133237 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1331951265 0.1553748646 0.8225719987 S2 -0.0456008000 3 C8_0 C 0.0903672739 0.0044327597 0.8029576068 C3 0.4517458000 2 C11_0 C -0.1438494877 0.0230286173 0.9039311343 C3 0.0995224000 2 N0_0 N 0.2008489466 0.0292488643 0.7438232028 N -0.5066723000 2 C9_0 C 0.1520628119 -0.1516778911 0.8579305416 C3 -0.4854364000 2 C1_0 C -0.3117272036 0.0889597328 0.9519522582 C4 -0.1639421000 3 C10_0 C 0.0170587267 -0.1363253680 0.9148171853 C3 -0.1193350000 2 C2_0 C 0.1723499263 0.1692185066 0.6847528750 C3 0.4659746000 2 H0_0 H 0.3343241608 -0.0689905893 0.7418274451 H 0.3325750000 0 C0_0 C 0.3255760189 -0.3139125664 0.8549261270 C2 0.5043514000 1 H1_0 H -0.3321317007 0.3598150303 0.9612844654 H 0.0677642000 0 H2_0 H -0.2967046529 -0.0365434662 0.9988137038 H 0.0677642000 0 H3_0 H -0.4382013393 -0.0055695180 0.9337905324 H 0.0677642000 0 H8_0 H 0.0388179369 -0.2443132480 0.9621006033 H 0.1201610000 0 C3_0 C 0.3185133478 0.1618861890 0.6305700109 C3 -0.3694294000 2 C7_0 C 0.0036825100 0.3242852417 0.6732478468 C3 -0.1393062000 2 N2_0 N 0.4691295409 -0.4533464024 0.8510257061 N -0.4826460000 1 N1_0 N 0.4945239786 0.0020120042 0.6344860153 N 0.6580224000 2 C4_0 C 0.2926945143 0.3059776889 0.5696455464 C3 -0.0094750000 2 C6_0 C -0.0185311522 0.4663823465 0.6128915332 C3 -0.1201610000 2 H7_0 H -0.1129111254 0.3338982971 0.7121094201 H 0.1201610000 0 O0_0 O 0.5273151909 -0.1318764635 0.6881560341 O1 -0.3770620000 2 O1_0 O 0.6124402632 -0.0065653548 0.5845980167 O1 -0.3770620000 2 C5_0 C 0.1265540976 0.4585457934 0.5605602343 C3 -0.1201610000 2 H4_0 H 0.4067476868 0.2946136718 0.5299145211 H 0.1201610000 0 H6_0 H -0.1503012714 0.5875806029 0.6066674520 H 0.1201610000 0 H5_0 H 0.1097875853 0.5716484687 0.5132067822 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_22 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5251919322 _cell_length_b 8.3773630705 _cell_length_c 11.1011735627 _cell_angle_alpha 65.2356608418 _cell_angle_beta 76.8286443890 _cell_angle_gamma 54.9923848810 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1624149384 0.1625403641 0.8744109327 S2 -0.0456008000 3 C8_0 C 0.2299757746 0.3365360363 0.8381320242 C3 0.4517458000 2 C11_0 C 0.1377150774 0.2170720122 0.7081842454 C3 0.0995224000 2 N0_0 N 0.2629509269 0.3881789176 0.9274496856 N -0.5066723000 2 C9_0 C 0.2393124341 0.4282345531 0.7001629043 C3 -0.4854364000 2 C1_0 C 0.0743512589 0.1105916294 0.6711044006 C4 -0.1639421000 3 C10_0 C 0.1850701200 0.3592396980 0.6283991748 C3 -0.1193350000 2 C2_0 C 0.2842138243 0.2993492348 1.0629700303 C3 0.4659746000 2 H0_0 H 0.2731833736 0.5177456301 0.8899443148 H 0.3325750000 0 C0_0 C 0.3031458363 0.5659432998 0.6397774909 C2 0.5043514000 1 H1_0 H -0.0557684688 0.1232757380 0.7239175095 H 0.0677642000 0 H2_0 H 0.1851271328 -0.0560913592 0.6939085824 H 0.0677642000 0 H3_0 H 0.0437213319 0.1821016298 0.5641162038 H 0.0677642000 0 H8_0 H 0.1836147901 0.4134568898 0.5206584709 H 0.1201610000 0 C3_0 C 0.3060671702 0.3936493148 1.1349805555 C3 -0.3694294000 2 C7_0 C 0.2884478636 0.1127111936 1.1385366931 C3 -0.1393062000 2 N2_0 N 0.3594801669 0.6775602769 0.5890530995 N -0.4826460000 1 N1_0 N 0.3006998035 0.5849642081 1.0716293251 N 0.6580224000 2 C4_0 C 0.3350286996 0.2999413847 1.2733600265 C3 -0.0094750000 2 C6_0 C 0.3135510229 0.0254946447 1.2750342348 C3 -0.1201610000 2 H7_0 H 0.2779186621 0.0305206476 1.0896031825 H 0.1201610000 0 O0_0 O 0.2805414188 0.6735632619 0.9462283800 O1 -0.3770620000 2 O1_0 O 0.3142816244 0.6629386928 1.1399546775 O1 -0.3770620000 2 C5_0 C 0.3380320320 0.1178297084 1.3435489928 C3 -0.1201610000 2 H4_0 H 0.3589632664 0.3735116129 1.3218257223 H 0.1201610000 0 H6_0 H 0.3183422310 -0.1197278776 1.3302737525 H 0.1201610000 0 H5_0 H 0.3614570263 0.0435464230 1.4505092952 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_23 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 39.9810285389 _cell_length_b 3.8878661182 _cell_length_c 15.1213520564 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1419703962 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9111332248 0.8178284271 -0.6601128828 S2 -0.0456008000 3 C8_0 C -0.9016427358 0.6968654426 -0.7675100231 C3 0.4517458000 2 C11_0 C -0.9522720737 0.6768371801 -0.6675143522 C3 0.0995224000 2 N0_0 N -0.8719964951 0.7411238436 -0.8127780264 N -0.5066723000 2 C9_0 C -0.9296351323 0.5455963447 -0.8069160773 C3 -0.4854364000 2 C1_0 C -0.9759273101 0.7099933088 -0.5909086527 C4 -0.1639421000 3 C10_0 C -0.9581341768 0.5383890584 -0.7490246843 C3 -0.1193350000 2 C2_0 C -0.8421472524 0.8838304599 -0.7891415468 C3 0.4659746000 2 H0_0 H -0.8714453809 0.6647083990 -0.8785884771 H 0.3325750000 0 C0_0 C -0.9284750159 0.4102587730 -0.8932130318 C2 0.5043514000 1 H1_0 H -0.9997429980 0.5856001162 -0.6068432061 H 0.0677642000 0 H2_0 H -0.9809479922 0.9801289130 -0.5740901881 H 0.0677642000 0 H3_0 H -0.9657107522 0.5868172369 -0.5318034714 H 0.0677642000 0 H8_0 H -0.9820745582 0.4289823654 -0.7673802028 H 0.1201610000 0 C3_0 C -0.8157307250 0.9200673813 -0.8537916725 C3 -0.3694294000 2 C7_0 C -0.8354700607 1.0011472703 -0.7027430886 C3 -0.1393062000 2 N2_0 N -0.9266231672 0.2941542545 -0.9646505800 N -0.4826460000 1 N1_0 N -0.8184911465 0.7997449940 -0.9431733437 N 0.6580224000 2 C4_0 C -0.7851166237 1.0719328208 -0.8312572775 C3 -0.0094750000 2 C6_0 C -0.8051182365 1.1494623476 -0.6819886765 C3 -0.1201610000 2 H7_0 H -0.8539983825 0.9703599419 -0.6499590704 H 0.1201610000 0 O0_0 O -0.8448893181 0.6458794573 -0.9666726527 O1 -0.3770620000 2 O1_0 O -0.7946025168 0.8449822708 -0.9959963501 O1 -0.3770620000 2 C5_0 C -0.7796383114 1.1871284514 -0.7463570014 C3 -0.1201610000 2 H4_0 H -0.7660103451 1.0945417924 -0.8828877581 H 0.1201610000 0 H6_0 H -0.8012353821 1.2363896712 -0.6144539476 H 0.1201610000 0 H5_0 H -0.7558204933 1.3043093975 -0.7296282728 H 0.1201610000 0 H1_1 H -0.7487894445 1.0620926712 -0.5344135583 H 0.0677642000 0 C1_1 C -0.7249707435 1.1833725084 -0.5534889112 C4 -0.1639421000 3 C11_1 C -0.7010452713 1.1510420139 -0.4793954429 C3 0.0995224000 2 H2_1 H -0.7297980403 1.4538913056 -0.5699175401 H 0.0677642000 0 H3_1 H -0.7150101489 1.0570161658 -0.6133009865 H 0.0677642000 0 S0_1 S -0.6601433557 1.2978291760 -0.4910015294 S2 -0.0456008000 3 C10_1 C -0.7063790867 1.0108761133 -0.3973734562 C3 -0.1193350000 2 C8_1 C -0.6500936019 1.1789981273 -0.3846180342 C3 0.4517458000 2 C9_1 C -0.6777277162 1.0237653266 -0.3423092180 C3 -0.4854364000 2 H8_1 H -0.7299533267 0.8944614920 -0.3765992484 H 0.1201610000 0 N0_1 N -0.6204148076 1.2311636860 -0.3424055715 N -0.5066723000 2 C0_1 C -0.6763812310 0.8956351135 -0.2554442155 C2 0.5043514000 1 C2_1 C -0.5908492341 1.3761142952 -0.3701886465 C3 0.4659746000 2 H0_1 H -0.6196257191 1.1629915656 -0.2761114858 H 0.3325750000 0 N2_1 N -0.6744984977 0.7883094222 -0.1832552457 N -0.4826460000 1 C3_1 C -0.5644439151 1.4296427904 -0.3083689754 C3 -0.3694294000 2 C7_1 C -0.5845026459 1.4783870078 -0.4584867110 C3 -0.1393062000 2 N1_1 N -0.5668660720 1.3242628146 -0.2175725592 N 0.6580224000 2 C4_1 C -0.5342202376 1.5846741310 -0.3353736553 C3 -0.0094750000 2 C6_1 C -0.5544995078 1.6294481903 -0.4836514932 C3 -0.1201610000 2 H7_1 H -0.6028954604 1.4317139861 -0.5093476908 H 0.1201610000 0 O0_1 O -0.5927419390 1.1653784181 -0.1902538600 O1 -0.3770620000 2 O1_1 O -0.5431816899 1.3873996239 -0.1671038774 O1 -0.3770620000 2 C5_1 C -0.5291338770 1.6857816128 -0.4219627595 C3 -0.1201610000 2 H4_1 H -0.5149231117 1.6209455474 -0.2863894892 H 0.1201610000 0 H6_1 H -0.5507863652 1.7025380538 -0.5526424381 H 0.1201610000 0 H5_1 H -0.5054778234 1.8036635907 -0.4413953030 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_24 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.1932047948 _cell_length_b 3.9463421593 _cell_length_c 31.1973064422 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.4628868051 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8508927187 0.9570880501 0.8331675458 S2 -0.0456008000 3 C8_0 C -0.8286790333 0.8890823417 0.7801058196 C3 0.4517458000 2 C11_0 C -0.9329240764 0.7769498108 0.8273059281 C3 0.0995224000 2 N0_0 N -0.7678099414 0.9769847098 0.7595890706 N -0.5066723000 2 C9_0 C -0.8833702379 0.7248828935 0.7588313157 C3 -0.4854364000 2 C1_0 C -0.9823856281 0.7569599286 0.8642778269 C4 -0.1639421000 3 C10_0 C -0.9421080774 0.6648996717 0.7862380386 C3 -0.1193350000 2 C2_0 C -0.7090887829 1.1386040887 0.7734375626 C3 0.4659746000 2 H0_0 H -0.7638928474 0.9168342206 0.7272376293 H 0.3325750000 0 C0_0 C -0.8778076109 0.6267498866 0.7155154625 C2 0.5043514000 1 H1_0 H -1.0287660250 0.6146669740 0.8547190425 H 0.0677642000 0 H2_0 H -0.9996979670 1.0098245230 0.8744658510 H 0.0677642000 0 H3_0 H -0.9584891907 0.6335507133 0.8920399854 H 0.0677642000 0 H8_0 H -0.9892953672 0.5386839108 0.7756889190 H 0.1201610000 0 C3_0 C -0.6520864334 1.1964502885 0.7442370771 C3 -0.3694294000 2 C7_0 C -0.7004613266 1.2542689247 0.8159791331 C3 -0.1393062000 2 N2_0 N -0.8706607787 0.5454602439 0.6796085292 N -0.4826460000 1 N1_0 N -0.6523272989 1.0794284432 0.7007316129 N 0.6580224000 2 C4_0 C -0.5915395556 1.3644623344 0.7578036910 C3 -0.0094750000 2 C6_0 C -0.6403978533 1.4184849564 0.8287054576 C3 -0.1201610000 2 H7_0 H -0.7414287497 1.2140898770 0.8397462095 H 0.1201610000 0 O0_0 O -0.7057861408 0.9324084975 0.6861980636 O1 -0.3770620000 2 O1_0 O -0.5991319965 1.1218350652 0.6779840972 O1 -0.3770620000 2 C5_0 C -0.5852903082 1.4752016259 0.7995300512 C3 -0.1201610000 2 H4_0 H -0.5502408584 1.4046112418 0.7342378252 H 0.1201610000 0 H6_0 H -0.6364799014 1.5028288735 0.8619074340 H 0.1201610000 0 H5_0 H -0.5381027106 1.6046097479 0.8096000601 H 0.1201610000 0 O0_1 O -0.8947752354 1.2307934167 0.9304969276 O1 -0.3770620000 2 N1_1 N -0.8416006664 1.2036915612 0.9530525830 N 0.6580224000 2 O1_1 O -0.7874667045 1.0554361455 0.9390324589 O1 -0.3770620000 2 C3_1 C -0.8425731080 1.3370592434 0.9957822472 C3 -0.3694294000 2 C2_1 C -0.7865616872 1.2857246860 1.0252659455 C3 0.4659746000 2 C4_1 C -0.9029884663 1.5134499046 1.0084252718 C3 -0.0094750000 2 N0_1 N -0.7278173460 1.1179188874 1.0121007452 N -0.5066723000 2 C7_1 C -0.7962820892 1.4140131665 1.0672525110 C3 -0.1393062000 2 C5_1 C -0.9102596457 1.6379373677 1.0495556540 C3 -0.1201610000 2 H4_1 H -0.9431458730 1.5495585291 0.9844949771 H 0.1201610000 0 C8_1 C -0.6672599326 1.0355381168 1.0325922510 C3 0.4517458000 2 H0_1 H -0.7309742676 1.0507936619 0.9799749158 H 0.3325750000 0 C6_1 C -0.8563331482 1.5856625172 1.0790890465 C3 -0.1201610000 2 H7_1 H -0.7561558509 1.3790418286 1.0912289078 H 0.1201610000 0 H5_1 H -0.9570681836 1.7770907181 1.0587690505 H 0.1201610000 0 S0_1 S -0.6447910912 1.1257708328 1.0848313456 S2 -0.0456008000 3 C9_1 C -0.6125592691 0.8635973931 1.0116980282 C3 -0.4854364000 2 H6_1 H -0.8609471402 1.6834614350 1.1117118511 H 0.1201610000 0 C11_1 C -0.5625016559 0.9463911248 1.0789241333 C3 0.0995224000 2 C0_1 C -0.6177856379 0.7404640928 0.9694875062 C2 0.5043514000 1 C10_1 C -0.5535524773 0.8176821364 1.0385607259 C3 -0.1193350000 2 C1_1 C -0.5118550211 0.9441925653 1.1147473136 C4 -0.1639421000 3 N2_1 N -0.6234114317 0.6309999830 0.9347837085 N -0.4826460000 1 H8_1 H -0.5059596814 0.6910929193 1.0283306273 H 0.1201610000 0 H1_1 H -0.4653795081 0.8021163334 1.1047314186 H 0.0677642000 0 H2_1 H -0.5343290163 0.8275450009 1.1436779278 H 0.0677642000 0 H3_1 H -0.4952967676 1.2020258873 1.1230128536 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_25 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.1247638450 _cell_length_b 3.8817687616 _cell_length_c 31.1179649314 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.2006103767 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8228505395 0.4371264157 0.5731961541 S2 -0.0456008000 3 C8_0 C -0.8008868399 0.5474418881 0.5244752225 C3 0.4517458000 2 C11_0 C -0.9064879115 0.5773102596 0.5544762602 C3 0.0995224000 2 N0_0 N -0.7391562755 0.4982179023 0.5138112301 N -0.5066723000 2 C9_0 C -0.8570919612 0.6937360441 0.4948712181 C3 -0.4854364000 2 C1_0 C -0.9562304599 0.5516834351 0.5832253967 C4 -0.1639421000 3 C10_0 C -0.9164742215 0.7067966274 0.5126117293 C3 -0.1193350000 2 C2_0 C -0.6792069643 0.3564248295 0.5369534320 C3 0.4659746000 2 H0_0 H -0.7358551985 0.5671171547 0.4821442911 H 0.3325750000 0 C0_0 C -0.8542524664 0.8137355275 0.4526483501 C2 0.5043514000 1 H1_0 H -0.9659066358 0.2828886091 0.5910431439 H 0.0677642000 0 H2_0 H -1.0049448450 0.6686252897 0.5665241698 H 0.0677642000 0 H3_0 H -0.9368360578 0.6847959837 0.6147212107 H 0.0677642000 0 H8_0 H -0.9650551351 0.8082196480 0.4943625364 H 0.1201610000 0 C3_0 C -0.6234259404 0.3072254448 0.5159145310 C3 -0.3694294000 2 C7_0 C -0.6685519551 0.2519421735 0.5814933695 C3 -0.1393062000 2 N2_0 N -0.8515603727 0.9155330508 0.4176224305 N -0.4826460000 1 N1_0 N -0.6267642137 0.4043896882 0.4709648495 N 0.6580224000 2 C4_0 C -0.5618037855 0.1610234249 0.5391205246 C3 -0.0094750000 2 C6_0 C -0.6075865057 0.1046887908 0.6035611759 C3 -0.1201610000 2 H7_0 H -0.7078471028 0.2920844919 0.5998362320 H 0.1201610000 0 O0_0 O -0.6789286951 0.5623035788 0.4493528053 O1 -0.3770620000 2 O1_0 O -0.5779989746 0.3336001263 0.4539540889 O1 -0.3770620000 2 C5_0 C -0.5536791096 0.0575358655 0.5824211935 C3 -0.1201610000 2 H4_0 H -0.5203421303 0.1353781802 0.5223784496 H 0.1201610000 0 H6_0 H -0.6020350528 0.0283685962 0.6378929384 H 0.1201610000 0 H5_0 H -0.5055070869 -0.0556068261 0.5996436645 H 0.1201610000 0 N2_1 N -0.8558864955 0.0439986988 0.6611460168 N -0.4826460000 1 C0_1 C -0.8584381643 0.1106686512 0.6974623569 C2 0.5043514000 1 C9_1 C -0.8600321981 0.1884761791 0.7413885621 C3 -0.4854364000 2 C8_1 C -0.8047428810 0.3409833067 0.7711006757 C3 0.4517458000 2 C10_1 C -0.9158114858 0.1149349770 0.7611676862 C3 -0.1193350000 2 S0_1 S -0.8229815584 0.3843001459 0.8224865993 S2 -0.0456008000 3 N0_1 N -0.7460049359 0.4336878923 0.7588041383 N -0.5066723000 2 C11_1 C -0.9039635473 0.2058180729 0.8047452838 C3 0.0995224000 2 H8_1 H -0.9627674555 -0.0074396625 0.7435297598 H 0.1201610000 0 C2_1 C -0.6872274996 0.5899040298 0.7812409469 C3 0.4659746000 2 H0_1 H -0.7435961202 0.3779669273 0.7265495128 H 0.3325750000 0 C1_1 C -0.9500081782 0.1593428515 0.8356417074 C4 -0.1639421000 3 C3_1 C -0.6327235851 0.6529069293 0.7594630346 C3 -0.3694294000 2 C7_1 C -0.6764522467 0.6963213644 0.8257413872 C3 -0.1393062000 2 H1_1 H -0.9635381316 0.4058992836 0.8486996858 H 0.0677642000 0 H2_1 H -0.9257682198 0.0011930204 0.8642133446 H 0.0677642000 0 H3_1 H -0.9972028411 0.0321110175 0.8181679074 H 0.0677642000 0 N1_1 N -0.6359319206 0.5528950461 0.7146032423 N 0.6580224000 2 C4_1 C -0.5719807735 0.8119737111 0.7819990203 C3 -0.0094750000 2 C6_1 C -0.6161678564 0.8525847119 0.8473294357 C3 -0.1201610000 2 H7_1 H -0.7158452520 0.6563568015 0.8440272991 H 0.1201610000 0 O0_1 O -0.6885098651 0.3989121621 0.6928607449 O1 -0.3770620000 2 O1_1 O -0.5865094628 0.6166087231 0.6979092709 O1 -0.3770620000 2 C5_1 C -0.5633093370 0.9107483635 0.8255159634 C3 -0.1201610000 2 H4_1 H -0.5319681253 0.8538500215 0.7643079062 H 0.1201610000 0 H6_1 H -0.6103562980 0.9298927281 0.8816990444 H 0.1201610000 0 H5_1 H -0.5156847347 1.0312112530 0.8423627973 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_26 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9011718968 _cell_length_b 10.1179761747 _cell_length_c 16.6743072049 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.6462396943 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1595472117 0.6424488153 -0.6077366660 S2 -0.0456008000 3 C8_0 C -0.2034533499 0.6450703956 -0.4960553611 C3 0.4517458000 2 C11_0 C -0.0890690014 0.8071749174 -0.6254239254 C3 0.0995224000 2 N0_0 N -0.2659140809 0.5421096636 -0.4358398733 N -0.5066723000 2 C9_0 C -0.1640653601 0.7714264668 -0.4738203688 C3 -0.4854364000 2 C1_0 C -0.0300759423 0.8719480426 -0.7144869459 C4 -0.1639421000 3 C10_0 C -0.0994759947 0.8611896351 -0.5481897267 C3 -0.1193350000 2 C2_0 C -0.3056458970 0.4124379255 -0.4445407145 C3 0.4659746000 2 H0_0 H -0.2856943495 0.5614340478 -0.3710294401 H 0.3325750000 0 C0_0 C -0.1799885018 0.8058740393 -0.3887215287 C2 0.5043514000 1 H1_0 H 0.0566163416 0.8058217698 -0.7705106098 H 0.0677642000 0 H2_0 H 0.0535035740 0.9605668458 -0.7183923205 H 0.0677642000 0 H3_0 H -0.1539806253 0.9019956133 -0.7234220034 H 0.0677642000 0 H8_0 H -0.0612215643 0.9632759723 -0.5444252652 H 0.1201610000 0 C3_0 C -0.3512665968 0.3213004440 -0.3713881331 C3 -0.3694294000 2 C7_0 C -0.3039487762 0.3606316754 -0.5236581858 C3 -0.1393062000 2 N2_0 N -0.1899078996 0.8374757219 -0.3190702563 N -0.4826460000 1 N1_0 N -0.3568124859 0.3591468107 -0.2873820414 N 0.6580224000 2 C4_0 C -0.3915857929 0.1883422995 -0.3793335621 C3 -0.0094750000 2 C6_0 C -0.3453599946 0.2291446098 -0.5300759819 C3 -0.1201610000 2 H7_0 H -0.2728585791 0.4251368997 -0.5808654455 H 0.1201610000 0 O0_0 O -0.3407352736 0.4805518433 -0.2729337993 O1 -0.3770620000 2 O1_0 O -0.3777174873 0.2733729726 -0.2301344007 O1 -0.3770620000 2 C5_0 C -0.3901101632 0.1420080454 -0.4575431293 C3 -0.1201610000 2 H4_0 H -0.4259910585 0.1234878898 -0.3219621216 H 0.1201610000 0 H6_0 H -0.3446699140 0.1950088658 -0.5923207279 H 0.1201610000 0 H5_0 H -0.4235905357 0.0388424449 -0.4620846450 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_27 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9532752649 _cell_length_b 19.2258986757 _cell_length_c 15.6431730753 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.1655578443 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0748671959 0.8545971974 0.8313810647 S2 -0.0456008000 3 C8_0 C 0.0119423206 0.8323998523 0.9356667205 C3 0.4517458000 2 C11_0 C -0.0949500706 0.9372401928 0.8414821266 C3 0.0995224000 2 N0_0 N 0.1052031998 0.7716944740 0.9773778677 N -0.5066723000 2 C9_0 C -0.1449535728 0.8873814037 0.9761487673 C3 -0.4854364000 2 C1_0 C -0.1100433282 0.9876655538 0.7689575280 C4 -0.1639421000 3 C10_0 C -0.2015084392 0.9465259276 0.9214841993 C3 -0.1193350000 2 C2_0 C 0.2625415111 0.7130216088 0.9513416330 C3 0.4659746000 2 H0_0 H 0.0649711735 0.7688545703 1.0419785241 H 0.3325750000 0 C0_0 C -0.2436355538 0.8825426183 1.0602501464 C2 0.5043514000 1 H1_0 H 0.1456665819 1.0030141751 0.7540911243 H 0.0677642000 0 H2_0 H -0.2426132827 1.0347646395 0.7871362977 H 0.0677642000 0 H3_0 H -0.2422596339 0.9655765261 0.7104485328 H 0.0677642000 0 H8_0 H -0.3198534788 0.9943477661 0.9408144352 H 0.1201610000 0 C3_0 C 0.3460076058 0.6578108958 1.0113517841 C3 -0.3694294000 2 C7_0 C 0.3490751305 0.7025664648 0.8664206339 C3 -0.1393062000 2 N2_0 N -0.3324642314 0.8773018296 1.1294343394 N -0.4826460000 1 N1_0 N 0.2559169483 0.6594287231 1.0980330291 N 0.6580224000 2 C4_0 C 0.5134465771 0.5976606198 0.9861821829 C3 -0.0094750000 2 C6_0 C 0.5123979374 0.6428128234 0.8428768787 C3 -0.1201610000 2 H7_0 H 0.2842977378 0.7416077016 0.8173650118 H 0.1201610000 0 O0_0 O 0.1126238440 0.7129587635 1.1253234134 O1 -0.3770620000 2 O1_0 O 0.3155306172 0.6074331643 1.1448883058 O1 -0.3770620000 2 C5_0 C 0.5978635257 0.5898355466 0.9030394398 C3 -0.1201610000 2 H4_0 H 0.5745219767 0.5580200041 1.0347304618 H 0.1201610000 0 H6_0 H 0.5739201014 0.6374852800 0.7765550017 H 0.1201610000 0 H5_0 H 0.7299886045 0.5432254776 0.8845636868 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_28 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2986156449 _cell_length_b 21.1409282364 _cell_length_c 7.5637826608 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.2004110308 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7788561234 0.3330836733 -0.3709421483 S2 -0.0456008000 3 C8_0 C -0.5672605208 0.3121191363 -0.5604952893 C3 0.4517458000 2 C11_0 C -0.7351677487 0.4136231991 -0.4165281868 C3 0.0995224000 2 N0_0 N -0.4997256036 0.2523165336 -0.6198173421 N -0.5066723000 2 C9_0 C -0.4665525446 0.3664020283 -0.6556315722 C3 -0.4854364000 2 C1_0 C -0.8760191706 0.4616699509 -0.2991570905 C4 -0.1639421000 3 C10_0 C -0.5644091000 0.4233501514 -0.5711578792 C3 -0.1193350000 2 C2_0 C -0.5728600309 0.1936223429 -0.5532777824 C3 0.4659746000 2 H0_0 H -0.3700678544 0.2489150295 -0.7402799080 H 0.3325750000 0 C0_0 C -0.2927287170 0.3635124935 -0.8228183708 C2 0.5043514000 1 H1_0 H -0.8219420582 0.5092063488 -0.3517448276 H 0.0677642000 0 H2_0 H -0.9186135712 0.4579993850 -0.1385664123 H 0.0677642000 0 H3_0 H -0.9983761492 0.4551810817 -0.3184375637 H 0.0677642000 0 H8_0 H -0.5093406058 0.4700937342 -0.6263185726 H 0.1201610000 0 C3_0 C -0.4713965971 0.1381172828 -0.6524936421 C3 -0.3694294000 2 C7_0 C -0.7468627196 0.1838834661 -0.3889469390 C3 -0.1393062000 2 N2_0 N -0.1502773254 0.3598851903 -0.9648708725 N -0.4826460000 1 N1_0 N -0.2947002723 0.1407189775 -0.8221600258 N 0.6580224000 2 C4_0 C -0.5445836148 0.0775398811 -0.5865913648 C3 -0.0094750000 2 C6_0 C -0.8165396918 0.1238317953 -0.3273068204 C3 -0.1201610000 2 H7_0 H -0.8303423284 0.2240406908 -0.3075594628 H 0.1201610000 0 O0_0 O -0.2151914795 0.0901616697 -0.9008809792 O1 -0.3770620000 2 O1_0 O -0.2217962402 0.1938060921 -0.8914552848 O1 -0.3770620000 2 C5_0 C -0.7152471352 0.0699855855 -0.4259883066 C3 -0.1201610000 2 H4_0 H -0.4611618455 0.0372130667 -0.6663526393 H 0.1201610000 0 H6_0 H -0.9512790397 0.1188888665 -0.1994691394 H 0.1201610000 0 H5_0 H -0.7701706113 0.0227831087 -0.3760715171 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_29 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3208575117 _cell_length_b 8.6012164998 _cell_length_c 11.0416586530 _cell_angle_alpha 104.0373977226 _cell_angle_beta 114.4691687411 _cell_angle_gamma 55.2993314550 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8323978765 0.3438555330 0.8701537603 S2 -0.0456008000 3 C8_0 C 0.6603436729 0.2731255622 0.8343851740 C3 0.4517458000 2 C11_0 C 0.7768268864 0.3675739474 0.7032253585 C3 0.0995224000 2 N0_0 N 0.6105498304 0.2381606312 0.9242873680 N -0.5066723000 2 C9_0 C 0.5681380358 0.2625223252 0.6960599934 C3 -0.4854364000 2 C1_0 C 0.8798723775 0.4345447681 0.6652764238 C4 -0.1639421000 3 C10_0 C 0.6356613812 0.3177801099 0.6236058642 C3 -0.1193350000 2 C2_0 C 0.7017105509 0.2145482850 1.0594683939 C3 0.4659746000 2 H0_0 H 0.4808126647 0.2272373400 0.8873987759 H 0.3325750000 0 C0_0 C 0.4318717055 0.1960122094 0.6365812654 C2 0.5043514000 1 H1_0 H 0.8241727723 0.4431291673 0.5566246688 H 0.0677642000 0 H2_0 H 1.0497884045 0.3379598062 0.6994142282 H 0.0677642000 0 H3_0 H 0.8450292161 0.5752628698 0.7078986384 H 0.0677642000 0 H8_0 H 0.5815555525 0.3179637954 0.5155340165 H 0.1201610000 0 C3_0 C 0.6082844558 0.1910146348 1.1321296587 C3 -0.3694294000 2 C7_0 C 0.8898848666 0.2091349833 1.1339314405 C3 -0.1393062000 2 N2_0 N 0.3213171025 0.1376255776 0.5875590854 N -0.4826460000 1 N1_0 N 0.4154799414 0.1977893237 1.0698410418 N 0.6580224000 2 C4_0 C 0.7047646687 0.1583889649 1.2699128348 C3 -0.0094750000 2 C6_0 C 0.9798200258 0.1804926124 1.2699923458 C3 -0.1201610000 2 H7_0 H 0.9711278572 0.2213258883 1.0842954313 H 0.1201610000 0 O0_0 O 0.3254440587 0.2193688507 0.9446855612 O1 -0.3770620000 2 O1_0 O 0.3375987530 0.1838633494 1.1388493365 O1 -0.3770620000 2 C5_0 C 0.8887777999 0.1536719357 1.3391023286 C3 -0.1201610000 2 H4_0 H 0.6321061252 0.1328005461 1.3187156732 H 0.1201610000 0 H6_0 H 1.1262226301 0.1748529946 1.3241995451 H 0.1201610000 0 H5_0 H 0.9652932469 0.1273396546 1.4455676615 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_30 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 32.0410308361 _cell_length_b 3.9239027329 _cell_length_c 18.9591897025 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2048278669 0.0438186888 0.1800160711 S2 -0.0456008000 3 C8_0 C 0.1530362421 -0.0248594347 0.1590102822 C3 0.4517458000 2 C11_0 C 0.1996407016 -0.1381684017 0.2631638729 C3 0.0995224000 2 N0_0 N 0.1325950894 0.0682598069 0.0984178667 N -0.5066723000 2 C9_0 C 0.1327327110 -0.1918737412 0.2149112325 C3 -0.4854364000 2 C1_0 C 0.2358403579 -0.1542339929 0.3122657414 C4 -0.1639421000 3 C10_0 C 0.1597762803 -0.2524171108 0.2734730679 C3 -0.1193350000 2 C2_0 C 0.1458313771 0.2337080077 0.0388513926 C3 0.4659746000 2 H0_0 H 0.1008059253 0.0176521243 0.0962509526 H 0.3325750000 0 C0_0 C 0.0905510248 -0.2917317236 0.2113677005 C2 0.5043514000 1 H1_0 H 0.2445816177 0.1010672964 0.3307272117 H 0.0677642000 0 H2_0 H 0.2634141126 -0.2660413436 0.2868385137 H 0.0677642000 0 H3_0 H 0.2274266539 -0.3073294851 0.3585537465 H 0.0677642000 0 H8_0 H 0.1497775104 -0.3804100696 0.3214061040 H 0.1201610000 0 C3_0 C 0.1165865737 0.3173361887 -0.0158112853 C3 -0.3694294000 2 C7_0 C 0.1877980008 0.3305247501 0.0273931188 C3 -0.1393062000 2 N2_0 N 0.0555582445 -0.3759995742 0.2068364449 N -0.4826460000 1 N1_0 N 0.0732141411 0.2300425386 -0.0119344327 N 0.6580224000 2 C4_0 C 0.1297443730 0.4875909925 -0.0772318813 C3 -0.0094750000 2 C6_0 C 0.2001004850 0.4973161821 -0.0334549663 C3 -0.1201610000 2 H7_0 H 0.2115221728 0.2707292101 0.0664615015 H 0.1201610000 0 O0_0 O 0.0595908802 0.0669148263 0.0408760547 O1 -0.3770620000 2 O1_0 O 0.0496081730 0.3149236037 -0.0613971331 O1 -0.3770620000 2 C5_0 C 0.1710383300 0.5760934700 -0.0866249216 C3 -0.1201610000 2 H4_0 H 0.1061944070 0.5471735611 -0.1166789807 H 0.1201610000 0 H6_0 H 0.2328269719 0.5687297250 -0.0392448533 H 0.1201610000 0 H5_0 H 0.1808128443 0.7060547508 -0.1346199680 H 0.1201610000 0 O0_1 O 0.3140567966 0.1058351143 0.1322899554 O1 -0.3770620000 2 N1_1 N 0.3293289559 0.2565527445 0.1854005610 N 0.6580224000 2 O1_1 O 0.3072761872 0.3267579898 0.2376663194 O1 -0.3770620000 2 C3_1 C 0.3727152973 0.3453910265 0.1859192616 C3 -0.3694294000 2 C2_1 C 0.4003314465 0.2671350229 0.1284757018 C3 0.4659746000 2 C4_1 C 0.3876993394 0.5099245297 0.2467804693 C3 -0.0094750000 2 N0_1 N 0.3851655762 0.1060621864 0.0696765399 N -0.5066723000 2 C7_1 C 0.4425761132 0.3645774532 0.1363983944 C3 -0.1393062000 2 C5_1 C 0.4292045174 0.5990022236 0.2526857026 C3 -0.1201610000 2 H4_1 H 0.3654232061 0.5655917057 0.2885277108 H 0.1201610000 0 C8_1 C 0.4039006846 -0.0044439780 0.0087950156 C3 0.4517458000 2 H0_1 H 0.3532226749 0.0640980491 0.0741126839 H 0.3325750000 0 C6_1 C 0.4566314071 0.5267839148 0.1966797592 C3 -0.1201610000 2 H7_1 H 0.4648921666 0.3144327272 0.0944446135 H 0.1201610000 0 H5_1 H 0.4403699975 0.7264225238 0.3001015456 H 0.1201610000 0 S0_1 S 0.4563227822 0.0064735903 -0.0122704277 S2 -0.0456008000 3 C9_1 C 0.3810086084 -0.1518759571 -0.0465582537 C3 -0.4854364000 2 H6_1 H 0.4893667161 0.6018525211 0.1998576962 H 0.1201610000 0 C11_1 C 0.4482268296 -0.1809463171 -0.0943306142 C3 0.0995224000 2 C0_1 C 0.3373841798 -0.1934668425 -0.0437238676 C2 0.5043514000 1 C10_1 C 0.4068334781 -0.2509699887 -0.1043737886 C3 -0.1193350000 2 C1_1 C 0.4836150500 -0.2511433036 -0.1430704688 C4 -0.1639421000 3 N2_1 N 0.3010487833 -0.2228185668 -0.0404756723 N -0.4826460000 1 H8_1 H 0.3948545864 -0.3732113656 -0.1516898388 H 0.1201610000 0 H1_1 H 0.4966945158 -0.0153773389 -0.1650443162 H 0.0677642000 0 H2_1 H 0.5089485437 -0.3879136477 -0.1162339625 H 0.0677642000 0 H3_1 H 0.4722445566 -0.4052647162 -0.1873232547 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_31 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 32.0226838559 _cell_length_b 3.9184913591 _cell_length_c 18.8683127223 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4574468560 0.4867793827 0.3270414962 S2 -0.0456008000 3 C8_0 C 0.4051980601 0.5213408799 0.3485843167 C3 0.4517458000 2 C11_0 C 0.4504461961 0.6788209198 0.2447361328 C3 0.0995224000 2 N0_0 N 0.3857237995 0.4156221676 0.4094722190 N -0.5066723000 2 C9_0 C 0.3832788846 0.6822015428 0.2933894612 C3 -0.4854364000 2 C1_0 C 0.4861075985 0.7340364565 0.1954799697 C4 -0.1639421000 3 C10_0 C 0.4095770324 0.7687184702 0.2350366205 C3 -0.1193350000 2 C2_0 C 0.3999461832 0.2496495169 0.4685550792 C3 0.4659746000 2 H0_0 H 0.3539602997 0.4669991691 0.4135343125 H 0.3325750000 0 C0_0 C 0.3402043839 0.7516153035 0.2974491288 C2 0.5043514000 1 H1_0 H 0.4752843097 0.8844526310 0.1500596585 H 0.0677642000 0 H2_0 H 0.4983828372 0.4920685067 0.1749195577 H 0.0677642000 0 H3_0 H 0.5118740033 0.8689908177 0.2217215464 H 0.0677642000 0 H8_0 H 0.3983649161 0.8977365877 0.1877316601 H 0.1201610000 0 C3_0 C 0.3717976248 0.1785568399 0.5259370753 C3 -0.3694294000 2 C7_0 C 0.4417529285 0.1404472345 0.4769296987 C3 -0.1393062000 2 N2_0 N 0.3043725532 0.8070490777 0.3022261014 N -0.4826460000 1 N1_0 N 0.3288139386 0.2818457293 0.5252001760 N 0.6580224000 2 C4_0 C 0.3858554308 0.0088903452 0.5871355607 C3 -0.0094750000 2 C6_0 C 0.4549199305 -0.0264525731 0.5375521226 C3 -0.1201610000 2 H7_0 H 0.4644698932 0.1856341788 0.4351294827 H 0.1201610000 0 O0_0 O 0.3142666355 0.4348269482 0.4714290668 O1 -0.3770620000 2 O1_0 O 0.3064546508 0.2223454504 0.5780193945 O1 -0.3770620000 2 C5_0 C 0.4269728381 -0.0921046719 0.5934982100 C3 -0.1201610000 2 H4_0 H 0.3631815119 -0.0410832526 0.6287833016 H 0.1201610000 0 H6_0 H 0.4873704127 -0.1096792494 0.5410287342 H 0.1201610000 0 H5_0 H 0.4374317539 -0.2231907265 0.6411906922 H 0.1201610000 0 O0_1 O 0.5507085987 0.3000083440 0.2789043628 O1 -0.3770620000 2 N1_1 N 0.5740059457 0.2180471885 0.3292274315 N 0.6580224000 2 O1_1 O 0.5600713195 0.0562625773 0.3823363743 O1 -0.3770620000 2 C3_1 C 0.6173647825 0.3071410498 0.3260615519 C3 -0.3694294000 2 C2_1 C 0.6463728774 0.2236820972 0.3814068714 C3 0.4659746000 2 C4_1 C 0.6308054592 0.4779433687 0.2645715134 C3 -0.0094750000 2 N0_1 N 0.6328536448 0.0569567825 0.4408535854 N -0.5066723000 2 C7_1 C 0.6883893718 0.3215187782 0.3705980442 C3 -0.1393062000 2 C5_1 C 0.6721597316 0.5671604826 0.2557928391 C3 -0.1201610000 2 H4_1 H 0.6074547570 0.5374047233 0.2245790325 H 0.1201610000 0 C8_1 C 0.6530463686 -0.0420234681 0.5015606617 C3 0.4517458000 2 H0_1 H 0.6010077440 0.0077233333 0.4382730968 H 0.3325750000 0 C6_1 C 0.7009753347 0.4886373890 0.3096745179 C3 -0.1201610000 2 H7_1 H 0.7118932515 0.2630781385 0.4103615913 H 0.1201610000 0 H5_1 H 0.6821603830 0.6971242764 0.2076880050 H 0.1201610000 0 S0_1 S 0.7051308790 0.0120503667 0.5226096904 S2 -0.0456008000 3 C9_1 C 0.6321346336 -0.2067734393 0.5574044881 C3 -0.4854364000 2 H6_1 H 0.7338065023 0.5583510803 0.3042980330 H 0.1201610000 0 C11_1 C 0.6992953871 -0.1740738271 0.6056999316 C3 0.0995224000 2 C0_1 C 0.5895381413 -0.2944909655 0.5533866214 C2 0.5043514000 1 C10_1 C 0.6589547841 -0.2771995401 0.6160649203 C3 -0.1193350000 2 C1_1 C 0.7354649180 -0.2038953065 0.6548662278 C4 -0.1639421000 3 N2_1 N 0.5541705757 -0.3669082453 0.5480153967 N -0.4826460000 1 H8_1 H 0.6484609723 -0.4040388781 0.6640691105 H 0.1201610000 0 H1_1 H 0.7262247541 -0.3531108267 0.7014981828 H 0.0677642000 0 H2_1 H 0.7623438596 -0.3262556489 0.6292078920 H 0.0677642000 0 H3_1 H 0.7456625528 0.0482252733 0.6733232697 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_32 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 23.4250235586 _cell_length_b 3.8778328378 _cell_length_c 30.3574077369 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.8523649325 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6762977323 0.2817473854 0.8678248494 S2 -0.0456008000 3 C8_0 C 0.6954798746 0.3595643829 0.8210555172 C3 0.4517458000 2 C11_0 C 0.5951088263 0.4423786287 0.8291783213 C3 0.0995224000 2 N0_0 N 0.7541071448 0.2833730016 0.8233352534 N -0.5066723000 2 C9_0 C 0.6403030331 0.5095111526 0.7770076572 C3 -0.4854364000 2 C1_0 C 0.5482723374 0.4562842116 0.8483932743 C4 -0.1639421000 3 C10_0 C 0.5837815326 0.5525250730 0.7823984304 C3 -0.1193350000 2 C2_0 C 0.8130202035 0.1357985133 0.8612103359 C3 0.4659746000 2 H0_0 H 0.7552930200 0.3333263579 0.7902152911 H 0.3325750000 0 C0_0 C 0.6426729676 0.6067550160 0.7333673957 C2 0.5043514000 1 H1_0 H 0.5357330519 0.1979675105 0.8556463274 H 0.0677642000 0 H2_0 H 0.5014474877 0.5847497052 0.8194435229 H 0.0677642000 0 H3_0 H 0.5707169956 0.6001410366 0.8850237094 H 0.0677642000 0 H8_0 H 0.5366027058 0.6672065223 0.7525885470 H 0.1201610000 0 C3_0 C 0.8648198935 0.0582528684 0.8509104091 C3 -0.3694294000 2 C7_0 C 0.8264728342 0.0538484193 0.9111818164 C3 -0.1393062000 2 N2_0 N 0.6463134320 0.6876292284 0.6977396773 N -0.4826460000 1 N1_0 N 0.8590762487 0.1413929831 0.8025987517 N 0.6580224000 2 C4_0 C 0.9250674920 -0.0989524077 0.8889164795 C3 -0.0094750000 2 C6_0 C 0.8864724215 -0.0979279780 0.9481773468 C3 -0.1201610000 2 H7_0 H 0.7901878649 0.1170351659 0.9219413664 H 0.1201610000 0 O0_0 O 0.9053547219 0.0586098128 0.7958948715 O1 -0.3770620000 2 O1_0 O 0.8075842493 0.3012207749 0.7678685204 O1 -0.3770620000 2 C5_0 C 0.9361533741 -0.1775340296 0.9371891819 C3 -0.1201610000 2 H4_0 H 0.9628819979 -0.1557711037 0.8795197629 H 0.1201610000 0 H6_0 H 0.8948655760 -0.1537202600 0.9863506863 H 0.1201610000 0 H5_0 H 0.9833116697 -0.2974762963 0.9660972471 H 0.1201610000 0 N2_1 N 0.6490494832 -0.0157001750 0.9523803756 N -0.4826460000 1 C0_1 C 0.6459573222 0.1103686734 0.9861490388 C2 0.5043514000 1 C9_1 C 0.6431353849 0.2506467339 1.0276765629 C3 -0.4854364000 2 C8_1 C 0.6989211274 0.3977227596 1.0715557391 C3 0.4517458000 2 C10_1 C 0.5849721659 0.2457074729 1.0314097267 C3 -0.1193350000 2 S0_1 S 0.6784775989 0.5127800975 1.1165775438 S2 -0.0456008000 3 N0_1 N 0.7595138915 0.4373117967 1.0754058272 N -0.5066723000 2 C11_1 C 0.5956395156 0.3764936803 1.0769918481 C3 0.0995224000 2 H8_1 H 0.5367736201 0.1471244613 1.0006976217 H 0.1201610000 0 C2_1 C 0.8192664819 0.5792588927 1.1130087800 C3 0.4659746000 2 H0_1 H 0.7625530972 0.3476433853 1.0444805497 H 0.3325750000 0 C1_1 C 0.5466840622 0.4030521287 1.0940693891 C4 -0.1639421000 3 C3_1 C 0.8755550706 0.5832029511 1.1063406639 C3 -0.3694294000 2 C7_1 C 0.8292660506 0.7270906251 1.1591310984 C3 -0.1393062000 2 H1_1 H 0.4979449685 0.2980519632 1.0638770514 H 0.0677642000 0 H2_1 H 0.5643689561 0.2599836259 1.1302666130 H 0.0677642000 0 H3_1 H 0.5391667916 0.6710456986 1.1015138392 H 0.0677642000 0 N1_1 N 0.8730068483 0.4377467110 1.0618859866 N 0.6580224000 2 C4_1 C 0.9372517815 0.7265265995 1.1445374119 C3 -0.0094750000 2 C6_1 C 0.8902739713 0.8706249760 1.1959627731 C3 -0.1201610000 2 H7_1 H 0.7886237534 0.7309077590 1.1665090995 H 0.1201610000 0 O0_1 O 0.8189667630 0.3006006166 1.0262447172 O1 -0.3770620000 2 O1_1 O 0.9242384078 0.4462435829 1.0591388020 O1 -0.3770620000 2 C5_1 C 0.9449567791 0.8702296180 1.1889924272 C3 -0.1201610000 2 H4_1 H 0.9787498172 0.7211099643 1.1381910137 H 0.1201610000 0 H6_1 H 0.8950448541 0.9854449083 1.2305376708 H 0.1201610000 0 H5_1 H 0.9930165399 0.9822240357 1.2179276573 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_33 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.1260205144 _cell_length_b 15.4784290052 _cell_length_c 29.9162924237 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7897563152 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0887416143 0.5711232108 -0.8088727186 S2 -0.0456008000 3 C8_0 C -0.1324126985 0.6131985930 -0.8618330131 C3 0.4517458000 2 C11_0 C -0.3432567967 0.4979071159 -0.8147519104 C3 0.0995224000 2 N0_0 N 0.0099993607 0.6775051119 -0.8818628736 N -0.5066723000 2 C9_0 C -0.3395107400 0.5707561139 -0.8832537587 C3 -0.4854364000 2 C1_0 C -0.4112861462 0.4379975148 -0.7774850252 C4 -0.1639421000 3 C10_0 C -0.4567138775 0.5056474621 -0.8559280552 C3 -0.1193350000 2 C2_0 C 0.2047569315 0.7295381173 -0.8659433510 C3 0.4659746000 2 H0_0 H -0.0332069731 0.6917128775 -0.9148491210 H 0.3325750000 0 C0_0 C -0.4242676625 0.5923791650 -0.9265325835 C2 0.5043514000 1 H1_0 H -0.5899623093 0.4026902301 -0.7858763883 H 0.0677642000 0 H2_0 H -0.4464941982 0.4736199441 -0.7463218689 H 0.0677642000 0 H3_0 H -0.2552300832 0.3908730354 -0.7710679476 H 0.0677642000 0 H8_0 H -0.6206442071 0.4663844121 -0.8668705497 H 0.1201610000 0 C3_0 C 0.3393668693 0.7877969042 -0.8953954966 C3 -0.3694294000 2 C7_0 C 0.2868517573 0.7282910583 -0.8209201054 C3 -0.1393062000 2 N2_0 N -0.4944374315 0.6113398155 -0.9624667823 N -0.4826460000 1 N1_0 N 0.2693513165 0.7983661910 -0.9414955803 N 0.6580224000 2 C4_0 C 0.5500032471 0.8378042670 -0.8799864341 C3 -0.0094750000 2 C6_0 C 0.4936177806 0.7782206080 -0.8064755200 C3 -0.1201610000 2 H7_0 H 0.1852759129 0.6888197707 -0.7963713296 H 0.1201610000 0 O0_0 O 0.0666722839 0.7613091913 -0.9562255000 O1 -0.3770620000 2 O1_0 O 0.4073340247 0.8450669435 -0.9660468555 O1 -0.3770620000 2 C5_0 C 0.6284875630 0.8332374409 -0.8359353402 C3 -0.1201610000 2 H4_0 H 0.6488693496 0.8792905471 -0.9040299946 H 0.1201610000 0 H6_0 H 0.5541651778 0.7736121023 -0.7717123021 H 0.1201610000 0 H5_0 H 0.7927598064 0.8713538837 -0.8240401738 H 0.1201610000 0 O0_1 O 0.0415625129 0.5046612761 -0.7088452213 O1 -0.3770620000 2 N1_1 N 0.1776260427 0.5565020206 -0.6871589882 N 0.6580224000 2 O1_1 O 0.3662997287 0.5965281791 -0.7051757096 O1 -0.3770620000 2 C3_1 C 0.1218069107 0.5699822831 -0.6405903164 C3 -0.3694294000 2 C2_1 C 0.2639025753 0.6304705780 -0.6136207580 C3 0.4659746000 2 C4_1 C -0.0813362472 0.5202934337 -0.6220541927 C3 -0.0094750000 2 N0_1 N 0.4555197507 0.6804776974 -0.6324407832 N -0.5066723000 2 C7_1 C 0.1939676323 0.6353257957 -0.5679851832 C3 -0.1393062000 2 C5_1 C -0.1465579294 0.5277358293 -0.5773445339 C3 -0.1201610000 2 H4_1 H -0.1849801285 0.4763655993 -0.6441498591 H 0.1201610000 0 C8_1 C 0.6149481520 0.7429465139 -0.6149636414 C3 0.4517458000 2 H0_1 H 0.4833819379 0.6647090942 -0.6658383051 H 0.3325750000 0 C6_1 C -0.0060363516 0.5856704080 -0.5504240494 C3 -0.1201610000 2 H7_1 H 0.2976685336 0.6780069957 -0.5453538589 H 0.1201610000 0 H5_1 H -0.3041607074 0.4891956745 -0.5631604379 H 0.1201610000 0 S0_1 S 0.6057460392 0.7861730052 -0.5616663956 S2 -0.0456008000 3 C9_1 C 0.8156527906 0.7817788255 -0.6399665612 C3 -0.4854364000 2 H6_1 H -0.0538683436 0.5929729159 -0.5150800354 H 0.1201610000 0 C11_1 C 0.8691031231 0.8542432208 -0.5720282507 C3 0.0995224000 2 C0_1 C 0.8726828563 0.7596654696 -0.6845588299 C2 0.5043514000 1 C10_1 C 0.9577680659 0.8445167838 -0.6149448989 C3 -0.1193350000 2 C1_1 C 0.9715275754 0.9124805932 -0.5366150991 C4 -0.1639421000 3 N2_1 N 0.9214117432 0.7414856051 -0.7217138148 N -0.4826460000 1 H8_1 H 1.1211200357 0.8809822889 -0.6286204019 H 0.1201610000 0 H1_1 H 0.8201410197 0.9564345679 -0.5240203618 H 0.0677642000 0 H2_1 H 1.1323250045 0.9509021351 -0.5504272542 H 0.0677642000 0 H3_1 H 1.0478383572 0.8759028199 -0.5080387897 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_34 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8020463625 _cell_length_b 18.6125070525 _cell_length_c 8.9411542793 _cell_angle_alpha 90.0000000000 _cell_angle_beta 125.0503621372 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6419339673 0.9897518173 -0.3645513583 S2 -0.0456008000 3 C8_0 C -0.8152939578 0.9777716727 -0.5940211461 C3 0.4517458000 2 C11_0 C -0.7357957069 1.0703536156 -0.3543796397 C3 0.0995224000 2 N0_0 N -0.8427160233 0.9190545083 -0.6993262371 N -0.5066723000 2 C9_0 C -0.9398153913 1.0356752882 -0.6597900281 C3 -0.4854364000 2 C1_0 C -0.6455878451 1.1119546382 -0.1812222227 C4 -0.1639421000 3 C10_0 C -0.8926617029 1.0874322283 -0.5216501525 C3 -0.1193350000 2 C2_0 C -0.7285176403 0.8634835568 -0.6736398897 C3 0.4659746000 2 H0_0 H -0.9689157342 0.9159011909 -0.8256761847 H 0.3325750000 0 C0_0 C -1.0968509582 1.0389748631 -0.8419317719 C2 0.5043514000 1 H1_0 H -0.5037271297 1.1280133579 -0.1308478274 H 0.0677642000 0 H2_0 H -0.6367028453 1.0806720224 -0.0721610618 H 0.0677642000 0 H3_0 H -0.7279190252 1.1603992015 -0.2065865050 H 0.0677642000 0 H8_0 H -0.9722819027 1.1361019330 -0.5458146659 H 0.1201610000 0 C3_0 C -0.7935741490 0.8078609144 -0.8086901659 C3 -0.3694294000 2 C7_0 C -0.5435458107 0.8574968487 -0.5179653495 C3 -0.1393062000 2 N2_0 N -1.2272593793 1.0394586380 -0.9939425749 N -0.4826460000 1 N1_0 N -0.9769470556 0.8069820350 -0.9735103879 N 0.6580224000 2 C4_0 C -0.6754870445 0.7514102823 -0.7851880178 C3 -0.0094750000 2 C6_0 C -0.4303888531 0.8011392450 -0.4973160141 C3 -0.1201610000 2 H7_0 H -0.4855524905 0.8987092819 -0.4126895206 H 0.1201610000 0 O0_0 O -1.0905200946 0.8564322255 -1.0036655641 O1 -0.3770620000 2 O1_0 O -1.0230432525 0.7571958020 -1.0861814762 O1 -0.3770620000 2 C5_0 C -0.4953795908 0.7476524525 -0.6318850149 C3 -0.1201610000 2 H4_0 H -0.7304106920 0.7115185219 -0.8931202448 H 0.1201610000 0 H6_0 H -0.2892057944 0.7987429777 -0.3739868199 H 0.1201610000 0 H5_0 H -0.4043056535 0.7043352407 -0.6166614314 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_35 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.2464610807 _cell_length_b 8.1623973538 _cell_length_c 21.7555838532 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.4361904217 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0336531334 1.2577504071 -0.4533581182 S2 -0.0456008000 3 C8_0 C -0.1345166608 1.1254255352 -0.4696572378 C3 0.4517458000 2 C11_0 C -0.0270086951 1.2947985225 -0.3731366358 C3 0.0995224000 2 N0_0 N -0.1846296244 1.0434750460 -0.5273794497 N -0.5066723000 2 C9_0 C -0.1620185480 1.1118120996 -0.4140678524 C3 -0.4854364000 2 C1_0 C 0.0512404717 1.4066168406 -0.3289181768 C4 -0.1639421000 3 C10_0 C -0.0999506247 1.2090014152 -0.3598657559 C3 -0.1193350000 2 C2_0 C -0.1732202743 1.0418832980 -0.5871427156 C3 0.4659746000 2 H0_0 H -0.2454191409 0.9715068845 -0.5285531687 H 0.3325750000 0 C0_0 C -0.2441908779 1.0157948483 -0.4142986397 C2 0.5043514000 1 H1_0 H 0.0542436501 1.5230590712 -0.3532822355 H 0.0677642000 0 H2_0 H 0.1267567788 1.3517870701 -0.3135879816 H 0.0677642000 0 H3_0 H 0.0343276577 1.4342362449 -0.2847432654 H 0.0677642000 0 H8_0 H -0.1100135339 1.2148538444 -0.3126760602 H 0.1201610000 0 C3_0 C -0.2433749688 0.9527464104 -0.6414032794 C3 -0.3694294000 2 C7_0 C -0.0944092841 1.1245850455 -0.5992975668 C3 -0.1393062000 2 N2_0 N -0.3136110370 0.9357106734 -0.4165081056 N -0.4826460000 1 N1_0 N -0.3280983365 0.8664480069 -0.6366322124 N 0.6580224000 2 C4_0 C -0.2326475904 0.9486309318 -0.7031355427 C3 -0.0094750000 2 C6_0 C -0.0853589430 1.1193384666 -0.6604939368 C3 -0.1201610000 2 H7_0 H -0.0383718467 1.1930216904 -0.5599518731 H 0.1201610000 0 O0_0 O -0.3406475683 0.8607768897 -0.5819644007 O1 -0.3770620000 2 O1_0 O -0.3888378613 0.7988199179 -0.6869466893 O1 -0.3770620000 2 C5_0 C -0.1549038753 1.0313882411 -0.7130701461 C3 -0.1201610000 2 H4_0 H -0.2877026278 0.8785566239 -0.7423884176 H 0.1201610000 0 H6_0 H -0.0228099708 1.1835037285 -0.6674705963 H 0.1201610000 0 H5_0 H -0.1477534601 1.0305200709 -0.7611964193 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_36 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.9537375100 _cell_length_b 3.9260005941 _cell_length_c 38.4504789743 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.9866240534 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8053190188 0.1636131958 -0.6612431988 S2 -0.0456008000 3 C8_0 C 0.6956256399 0.1927041227 -0.6513401589 C3 0.4517458000 2 C11_0 C 0.8096688202 0.3531873330 -0.7024176762 C3 0.0995224000 2 N0_0 N 0.6435894500 0.0863083424 -0.6211023457 N -0.5066723000 2 C9_0 C 0.6639531418 0.3492717332 -0.6792430331 C3 -0.4854364000 2 C1_0 C 0.8926329729 0.4113789230 -0.7262752555 C4 -0.1639421000 3 C10_0 C 0.7298146937 0.4377530431 -0.7079419639 C3 -0.1193350000 2 C2_0 C 0.6600697174 -0.0796380188 -0.5916522796 C3 0.4659746000 2 H0_0 H 0.5789815719 0.1350489483 -0.6191823847 H 0.3325750000 0 C0_0 C 0.5768728813 0.4154144867 -0.6783149044 C2 0.5043514000 1 H1_0 H 0.9263522563 0.1715732286 -0.7338394187 H 0.0677642000 0 H2_0 H 0.9352861301 0.5703444309 -0.7135339839 H 0.0677642000 0 H3_0 H 0.8813574205 0.5394941315 -0.7504138102 H 0.0677642000 0 H8_0 H 0.7178193829 0.5645245771 -0.7317478208 H 0.1201610000 0 C3_0 C 0.5915830827 -0.1594321522 -0.5633669572 C3 -0.3694294000 2 C7_0 C 0.7425525706 -0.1813001693 -0.5872391563 C3 -0.1393062000 2 N2_0 N 0.5043544414 0.4716135947 -0.6772967091 N -0.4826460000 1 N1_0 N 0.5044702778 -0.0748925541 -0.5643245300 N 0.6580224000 2 C4_0 C 0.6075910201 -0.3243109936 -0.5327682303 C3 -0.0094750000 2 C6_0 C 0.7567544103 -0.3473531577 -0.5570253722 C3 -0.1201610000 2 H7_0 H 0.7970092850 -0.1306198007 -0.6078095194 H 0.1201610000 0 O0_0 O 0.4864571023 0.0899347737 -0.5904243442 O1 -0.3770620000 2 O1_0 O 0.4478672227 -0.1641660293 -0.5393651533 O1 -0.3770620000 2 C5_0 C 0.6890855726 -0.4183978010 -0.5293986236 C3 -0.1201610000 2 H4_0 H 0.5543818803 -0.3732724667 -0.5116498075 H 0.1201610000 0 H6_0 H 0.8216011065 -0.4217499533 -0.5549867126 H 0.1201610000 0 H5_0 H 0.6998234387 -0.5461044137 -0.5054531004 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_37 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.0202047531 _cell_length_b 4.1716630525 _cell_length_c 35.7667699712 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.5998009132 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6169065519 0.2664560160 0.2277507719 S2 -0.0456008000 3 C8_0 C -0.7026869274 0.4866113077 0.2332154125 C3 0.4517458000 2 C11_0 C -0.6601073186 0.2194942066 0.2826621350 C3 0.0995224000 2 N0_0 N -0.7031575897 0.6073484120 0.1972026174 N -0.5066723000 2 C9_0 C -0.7626595783 0.5234289338 0.2765527392 C3 -0.4854364000 2 C1_0 C -0.6124706220 0.0425878162 0.3004926249 C4 -0.1639421000 3 C10_0 C -0.7379352829 0.3671102287 0.3043493243 C3 -0.1193350000 2 C2_0 C -0.7663805854 0.5732287698 0.1866917612 C3 0.4659746000 2 H0_0 H -0.6499561312 0.7246397936 0.1743291290 H 0.3325750000 0 C0_0 C -0.8369306661 0.7102714125 0.2906929018 C2 0.5043514000 1 H1_0 H -0.5822737073 -0.1751733811 0.2820090238 H 0.0677642000 0 H2_0 H -0.6563623578 -0.0295377791 0.3336651575 H 0.0677642000 0 H3_0 H -0.5623966361 0.1915524031 0.3007858606 H 0.0677642000 0 H8_0 H -0.7760192231 0.3684774796 0.3391763543 H 0.1201610000 0 C3_0 C -0.7603401008 0.7173588687 0.1489260074 C3 -0.3694294000 2 C7_0 C -0.8401967171 0.3885809624 0.2122494992 C3 -0.1393062000 2 N2_0 N -0.8976860710 0.8692259946 0.3017798643 N -0.4826460000 1 N1_0 N -0.6902716213 0.9161487679 0.1209645590 N 0.6580224000 2 C4_0 C -0.8251066631 0.6740774821 0.1381873084 C3 -0.0094750000 2 C6_0 C -0.9035727604 0.3538464757 0.2014455021 C3 -0.1201610000 2 H7_0 H -0.8465351564 0.2687498041 0.2406958369 H 0.1201610000 0 O0_0 O -0.6890964972 1.0411257669 0.0888990922 O1 -0.3770620000 2 O1_0 O -0.6306529299 0.9649530320 0.1293820755 O1 -0.3770620000 2 C5_0 C -0.8967158244 0.4964727920 0.1642017129 C3 -0.1201610000 2 H4_0 H -0.8167911248 0.7892895423 0.1090900205 H 0.1201610000 0 H6_0 H -0.9594454674 0.2091986228 0.2219067744 H 0.1201610000 0 H5_0 H -0.9481623762 0.4673793382 0.1568219582 H 0.1201610000 0 O1_1 O -0.4978461458 0.7329129555 0.1494729157 O1 -0.3770620000 2 N1_1 N -0.4294338261 0.7957077116 0.1165960077 N 0.6580224000 2 O0_1 O -0.3747048252 0.9785140664 0.1181227621 O1 -0.3770620000 2 C3_1 C -0.4125181594 0.6623662750 0.0761316937 C3 -0.3694294000 2 C2_1 C -0.3354584086 0.7263520074 0.0368794232 C3 0.4659746000 2 C4_1 C -0.4766466836 0.4693984799 0.0764831227 C3 -0.0094750000 2 N0_1 N -0.2724770766 0.9072413625 0.0374343838 N -0.5066723000 2 C7_1 C -0.3292756200 0.5950310323 -0.0009248724 C3 -0.1393062000 2 C5_1 C -0.4678666119 0.3412909059 0.0389170434 C3 -0.1201610000 2 H4_1 H -0.5332698178 0.4211845918 0.1069830891 H 0.1201610000 0 C8_1 C -0.1920563490 0.9858688319 0.0060678167 C3 0.4517458000 2 H0_1 H -0.2907495551 0.9848909278 0.0683816061 H 0.3325750000 0 C6_1 C -0.3937536889 0.4081788993 0.0000703326 C3 -0.1201610000 2 H7_1 H -0.2738473915 0.6440976332 -0.0318773729 H 0.1201610000 0 H5_1 H -0.5184489953 0.1916874386 0.0400457468 H 0.1201610000 0 S0_1 S -0.1441759839 0.8887948609 -0.0478677183 S2 -0.0456008000 3 C9_1 C -0.1348958463 1.1608125446 0.0142466998 C3 -0.4854364000 2 H6_1 H -0.3855110288 0.3110589694 -0.0300086099 H 0.1201610000 0 C11_1 C -0.0485746790 1.0732534199 -0.0595751872 C3 0.0995224000 2 C0_1 C -0.1570887036 1.2846849640 0.0550996634 C2 0.5043514000 1 C10_1 C -0.0539818431 1.2055202011 -0.0233830836 C3 -0.1193350000 2 C1_1 C 0.0250910482 1.0707463689 -0.1040542546 C4 -0.1639421000 3 N2_1 N -0.1764117557 1.3933708256 0.0889012951 N -0.4826460000 1 H8_1 H -0.0012190121 1.3333587703 -0.0236028410 H 0.1201610000 0 H1_1 H 0.0761388727 1.2215930746 -0.1052718226 H 0.0677642000 0 H2_1 H 0.0084764475 1.1628263202 -0.1277942202 H 0.0677642000 0 H3_1 H 0.0508884999 0.8281396024 -0.1142753577 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_38 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 37.8722504363 _cell_length_b 3.9185280423 _cell_length_c 15.9985079441 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2007832055 0.8421826719 0.5600936787 S2 -0.0456008000 3 C8_0 C 0.2110593690 0.7787332832 0.6641435178 C3 0.4517458000 2 C11_0 C 0.1590146945 0.6635271277 0.5709511722 C3 0.0995224000 2 N0_0 N 0.2415407180 0.8689135915 0.7048934489 N -0.5066723000 2 C9_0 C 0.1828822003 0.6172581777 0.7052999056 C3 -0.4854364000 2 C1_0 C 0.1341728640 0.6416713734 0.4990500628 C4 -0.1639421000 3 C10_0 C 0.1535678516 0.5566331224 0.6512348478 C3 -0.1193350000 2 C2_0 C 0.2716352308 1.0289861490 0.6783368481 C3 0.4659746000 2 H0_0 H 0.2426502408 0.8172599175 0.7685188827 H 0.3325750000 0 C0_0 C 0.1845449074 0.5170675342 0.7897232270 C2 0.5043514000 1 H1_0 H 0.1251601921 0.8964234846 0.4801984056 H 0.0677642000 0 H2_0 H 0.1108909395 0.4930665446 0.5175728450 H 0.0677642000 0 H3_0 H 0.1465730874 0.5219581256 0.4444189670 H 0.0677642000 0 H8_0 H 0.1291662020 0.4356432398 0.6710936401 H 0.1201610000 0 C3_0 C 0.2993468372 1.1036407498 0.7367751091 C3 -0.3694294000 2 C7_0 C 0.2774144314 1.1285958653 0.5944647195 C3 -0.1393062000 2 N2_0 N 0.1865250077 0.4277668181 0.8594479129 N -0.4826460000 1 N1_0 N 0.2973396118 1.0125395806 0.8234538744 N 0.6580224000 2 C4_0 C 0.3305082580 1.2666539461 0.7104381544 C3 -0.0094750000 2 C6_0 C 0.3082683635 1.2887048513 0.5698951975 C3 -0.1201610000 2 H7_0 H 0.2575296457 1.0768063316 0.5471230213 H 0.1201610000 0 O0_0 O 0.3223563590 1.0877141166 0.8707919573 O1 -0.3770620000 2 O1_0 O 0.2704608794 0.8545993689 0.8503801215 O1 -0.3770620000 2 C5_0 C 0.3352461757 1.3576600488 0.6278591782 C3 -0.1201610000 2 H4_0 H 0.3505709752 1.3184043652 0.7574119372 H 0.1201610000 0 H6_0 H 0.3112601660 1.3591312882 0.5042933506 H 0.1201610000 0 H5_0 H 0.3596337059 1.4810932278 0.6082489863 H 0.1201610000 0 H8_1 H 0.1220136107 1.0903351378 0.7779409150 H 0.1201610000 0 C10_1 C 0.0977627049 0.9677876165 0.7982403350 C3 -0.1193350000 2 C9_1 C 0.0685045797 0.9013267867 0.7443968366 C3 -0.4854364000 2 C11_1 C 0.0924851356 0.8648398405 0.8789129750 C3 0.0995224000 2 C0_1 C 0.0665990530 0.9988591297 0.6597036708 C2 0.5043514000 1 C8_1 C 0.0405252217 0.7389511943 0.7861406358 C3 0.4517458000 2 S0_1 S 0.0509500782 0.6817347400 0.8903981119 S2 -0.0456008000 3 C1_1 C 0.1171236110 0.8984844300 0.9509647451 C4 -0.1639421000 3 N2_1 N 0.0643639173 1.0863859705 0.5898506604 N -0.4826460000 1 N0_1 N 0.0100519501 0.6456165706 0.7458347246 N -0.5066723000 2 H1_1 H 0.1047207156 1.0339580728 1.0034449348 H 0.0677642000 0 H2_1 H 0.1406828230 1.0385845778 0.9306911758 H 0.0677642000 0 H3_1 H 0.1256688531 0.6478246976 0.9738652334 H 0.0677642000 0 C2_1 C -0.0197640525 0.4808802217 0.7724723098 C3 0.4659746000 2 H0_1 H 0.0084664187 0.7040439671 0.6825980591 H 0.3325750000 0 C3_1 C -0.0481687930 0.4193432516 0.7149853895 C3 -0.3694294000 2 C7_1 C -0.0245968193 0.3647150605 0.8554436349 C3 -0.1393062000 2 N1_1 N -0.0474825583 0.5356792022 0.6300522857 N 0.6580224000 2 C4_1 C -0.0788782527 0.2478374066 0.7411006335 C3 -0.0094750000 2 C6_1 C -0.0551020429 0.1980973154 0.8799232272 C3 -0.1201610000 2 H7_1 H -0.0040816686 0.4053077337 0.9019313444 H 0.1201610000 0 O0_1 O -0.0202847911 0.6858517191 0.6022417553 O1 -0.3770620000 2 O1_1 O -0.0740186510 0.4902199503 0.5851023061 O1 -0.3770620000 2 C5_1 C -0.0825749887 0.1381069025 0.8226239026 C3 -0.1201610000 2 H4_1 H -0.0994085228 0.2036075363 0.6947958681 H 0.1201610000 0 H6_1 H -0.0574759826 0.1123684348 0.9445997775 H 0.1201610000 0 H5_1 H -0.1064943384 0.0056716740 0.8419867775 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_39 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.1887862810 _cell_length_b 3.9378123653 _cell_length_c 29.7113630844 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.1781321412 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8206230644 0.8138622988 0.9070493843 S2 -0.0456008000 3 C8_0 C -0.8008682785 0.6787615052 0.8517468138 C3 0.4517458000 2 C11_0 C -0.9024558011 0.6711435576 0.9093308477 C3 0.0995224000 2 N0_0 N -0.7418101746 0.7224035870 0.8244924391 N -0.5066723000 2 C9_0 C -0.8561222907 0.5194408938 0.8362117224 C3 -0.4854364000 2 C1_0 C -0.9504101396 0.7132559382 0.9511160165 C4 -0.1639421000 3 C10_0 C -0.9133942788 0.5210686157 0.8693528031 C3 -0.1193350000 2 C2_0 C -0.6829330894 0.8736231381 0.8318081054 C3 0.4659746000 2 H0_0 H -0.7404991539 0.6418751658 0.7911213682 H 0.3325750000 0 C0_0 C -0.8532933656 0.3662929113 0.7932316111 C2 0.5043514000 1 H1_0 H -0.9313037365 0.5927775538 0.9803158053 H 0.0677642000 0 H2_0 H -0.9981543494 0.5941301186 0.9460704490 H 0.0677642000 0 H3_0 H -0.9595282511 0.9818417545 0.9596893673 H 0.0677642000 0 H8_0 H -0.9609578750 0.4094553131 0.8637158986 H 0.1201610000 0 C3_0 C -0.6301748278 0.9066432933 0.7951460634 C3 -0.3694294000 2 C7_0 C -0.6702948209 1.0011618448 0.8744204273 C3 -0.1393062000 2 N2_0 N -0.8500005591 0.2328213760 0.7577686336 N -0.4826460000 1 N1_0 N -0.6344504999 0.7688618075 0.7508763371 N 0.6580224000 2 C4_0 C -0.5701531630 1.0698510141 0.8016768833 C3 -0.0094750000 2 C6_0 C -0.6107910154 1.1613969507 0.8800689910 C3 -0.1201610000 2 H7_0 H -0.7069211020 0.9693863521 0.9040416094 H 0.1201610000 0 O0_0 O -0.6872997531 0.6184240705 0.7427386359 O1 -0.3770620000 2 O1_0 O -0.5856080281 0.7947590166 0.7211563074 O1 -0.3770620000 2 C5_0 C -0.5604175671 1.2002461208 0.8435198645 C3 -0.1201610000 2 H4_0 H -0.5315918035 1.0905792186 0.7729977056 H 0.1201610000 0 H6_0 H -0.6034326786 1.2567165495 0.9135606036 H 0.1201610000 0 H5_0 H -0.5139300767 1.3296924458 0.8477874086 H 0.1201610000 0 N2_1 N -0.8523652189 1.1957068662 1.0071849719 N -0.4826460000 1 C0_1 C -0.8568361860 1.0714487190 1.0432683275 C2 0.5043514000 1 C9_1 C -0.8601128185 0.9274075009 1.0868080108 C3 -0.4854364000 2 C8_1 C -0.8053281507 0.7644680138 1.1024865822 C3 0.4517458000 2 C10_1 C -0.9168968362 0.9385047563 1.1203347526 C3 -0.1193350000 2 S0_1 S -0.8249140672 0.6391806866 1.1581646924 S2 -0.0456008000 3 N0_1 N -0.7464662251 0.7147893021 1.0752961885 N -0.5066723000 2 C11_1 C -0.9060575576 0.7916427748 1.1605566197 C3 0.0995224000 2 H8_1 H -0.9638736242 1.0570621282 1.1146944412 H 0.1201610000 0 C2_1 C -0.6878364441 0.5624118579 1.0828570582 C3 0.4659746000 2 H0_1 H -0.7444037645 0.8001059722 1.0420824066 H 0.3325750000 0 C1_1 C -0.9536818738 0.7528545507 1.2025525525 C4 -0.1639421000 3 C3_1 C -0.6340765237 0.5393421247 1.0467257880 C3 -0.3694294000 2 C7_1 C -0.6764962331 0.4224222447 1.1250784578 C3 -0.1393062000 2 H1_1 H -0.9656294704 0.4848299663 1.2098488698 H 0.0677642000 0 H2_1 H -0.9328352593 0.8565285545 1.2321188768 H 0.0677642000 0 H3_1 H -1.0002526721 0.8878774823 1.1986981123 H 0.0677642000 0 N1_1 N -0.6377557174 0.6807002321 1.0025539636 N 0.6580224000 2 C4_1 C -0.5736688976 0.3823269186 1.0537391407 C3 -0.0094750000 2 C6_1 C -0.6165672668 0.2682317195 1.1312222557 C3 -0.1201610000 2 H7_1 H -0.7150322420 0.4356849530 1.1538702055 H 0.1201610000 0 O0_1 O -0.6905489300 0.8308021087 0.9942715331 O1 -0.3770620000 2 O1_1 O -0.5885416443 0.6573180582 0.9730811969 O1 -0.3770620000 2 C5_1 C -0.5645358852 0.2480128548 1.0954622000 C3 -0.1201610000 2 H4_1 H -0.5341834727 0.3694140649 1.0255895169 H 0.1201610000 0 H6_1 H -0.6104255051 0.1603657322 1.1642547228 H 0.1201610000 0 H5_1 H -0.5173715856 0.1274897982 1.1002090319 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_40 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.3368699858 _cell_length_b 13.4958864995 _cell_length_c 22.8314205835 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3933074170 0.6563171086 0.1250807367 S2 -0.0456008000 3 C8_0 C -0.2830963124 0.6655052674 0.1384565411 C3 0.4517458000 2 C11_0 C -0.3794076174 0.6560652051 0.0496546124 C3 0.0995224000 2 N0_0 N -0.2442205056 0.6710133689 0.1922902003 N -0.5066723000 2 C9_0 C -0.2367863129 0.6677348876 0.0852963067 C3 -0.4854364000 2 C1_0 C -0.4579191522 0.6513164171 0.0111375153 C4 -0.1639421000 3 C10_0 C -0.2928685435 0.6619173616 0.0353100648 C3 -0.1193350000 2 C2_0 C -0.2781312715 0.6733589376 0.2478922737 C3 0.4659746000 2 H0_0 H -0.1767396295 0.6772878384 0.1931253337 H 0.3325750000 0 C0_0 C -0.1451843680 0.6755611206 0.0828064757 C2 0.5043514000 1 H1_0 H -0.4411212613 0.6736675484 -0.0336045017 H 0.0677642000 0 H2_0 H -0.5096425022 0.7013463939 0.0263761680 H 0.0677642000 0 H3_0 H -0.4860132478 0.5762352493 0.0095713086 H 0.0677642000 0 H8_0 H -0.2680799845 0.6612259907 -0.0094200778 H 0.1201610000 0 C3_0 C -0.2209493071 0.6831992330 0.2973340150 C3 -0.3694294000 2 C7_0 C -0.3682930903 0.6668945011 0.2603062086 C3 -0.1393062000 2 N2_0 N -0.0689403748 0.6814571767 0.0818349286 N -0.4826460000 1 N1_0 N -0.1283347378 0.6903744977 0.2915543405 N 0.6580224000 2 C4_0 C -0.2540231287 0.6862393464 0.3547560609 C3 -0.0094750000 2 C6_0 C -0.3993575542 0.6690666485 0.3172268730 C3 -0.1201610000 2 H7_0 H -0.4158767910 0.6610840303 0.2251635450 H 0.1201610000 0 O0_0 O -0.0824717267 0.7007331287 0.3360537466 O1 -0.3770620000 2 O1_0 O -0.0939815468 0.6856778547 0.2409005802 O1 -0.3770620000 2 C5_0 C -0.3424339712 0.6786768808 0.3649659051 C3 -0.1201610000 2 H4_0 H -0.2073882829 0.6953763266 0.3901783554 H 0.1201610000 0 H6_0 H -0.4693382161 0.6643961377 0.3246586264 H 0.1201610000 0 H5_0 H -0.3682976052 0.6810131454 0.4093261951 H 0.1201610000 0 H4_1 H -0.4824149431 0.4281371096 0.1085826032 H 0.1201610000 0 C4_1 C -0.5289416187 0.4311127168 0.1444429245 C3 -0.0094750000 2 C3_1 C -0.4953139900 0.4228162287 0.2015779802 C3 -0.3694294000 2 C5_1 C -0.6173158983 0.4414427277 0.1350594247 C3 -0.1201610000 2 N1_1 N -0.4030401867 0.4104923954 0.2063293147 N 0.6580224000 2 C2_1 C -0.5519256270 0.4255564941 0.2516200798 C3 0.4659746000 2 C6_1 C -0.6739250859 0.4408956832 0.1833879665 C3 -0.1201610000 2 H5_1 H -0.6435471202 0.4484201346 0.0909459703 H 0.1201610000 0 O0_1 O -0.3583021680 0.4024188339 0.1610995344 O1 -0.3770620000 2 O1_1 O -0.3678210079 0.4083127743 0.2567830222 O1 -0.3770620000 2 N0_1 N -0.5176689854 0.4199556712 0.3069748579 N -0.5066723000 2 C7_1 C -0.6423217711 0.4330954163 0.2399510799 C3 -0.1393062000 2 H6_1 H -0.7440542048 0.4456029969 0.1766213547 H 0.1201610000 0 C8_1 C -0.5564314141 0.4184620176 0.3609945349 C3 0.4517458000 2 H0_1 H -0.4502415276 0.4139100244 0.3057497581 H 0.3325750000 0 H7_1 H -0.6895582689 0.4321909554 0.2754457845 H 0.1201610000 0 S0_1 S -0.6664433866 0.4256179716 0.3750504664 S2 -0.0456008000 3 C9_1 C -0.5099773068 0.4103945356 0.4139132015 C3 -0.4854364000 2 C11_1 C -0.6523429044 0.4179263866 0.4502941601 C3 0.0995224000 2 C0_1 C -0.4184367232 0.4030345745 0.4160981199 C2 0.5043514000 1 C10_1 C -0.5657254378 0.4102800341 0.4641304149 C3 -0.1193350000 2 C1_1 C -0.7308974668 0.4174327757 0.4889972350 C4 -0.1639421000 3 N2_1 N -0.3421750483 0.3973036901 0.4172083175 N -0.4826460000 1 H8_1 H -0.5405879643 0.4034283129 0.5085515223 H 0.1201610000 0 H1_1 H -0.7171968940 0.4571646796 0.5299243828 H 0.0677642000 0 H2_1 H -0.7866602776 0.4535225863 0.4677179127 H 0.0677642000 0 H3_1 H -0.7506856455 0.3411639659 0.4996664323 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_41 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.2644135100 _cell_length_b 3.8705571009 _cell_length_c 15.0836291711 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.2400915292 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3301172402 0.0660313721 -0.0116876552 S2 -0.0456008000 3 C8_0 C -0.3252065278 -0.0547308267 -0.1182266027 C3 0.4517458000 2 C11_0 C -0.3506096693 -0.0737696076 -0.0242905784 C3 0.0995224000 2 N0_0 N -0.3103452656 -0.0090422021 -0.1597925532 N -0.5066723000 2 C9_0 C -0.3391047715 -0.2046779096 -0.1613411757 C3 -0.4854364000 2 C1_0 C -0.3624927545 -0.0412902740 0.0497817046 C4 -0.1639421000 3 C10_0 C -0.3534130506 -0.2112296592 -0.1068450435 C3 -0.1193350000 2 C2_0 C -0.2955158647 0.1319990587 -0.1314280053 C3 0.4659746000 2 H0_0 H -0.3099808904 -0.0790955859 -0.2261256444 H 0.3325750000 0 C0_0 C -0.3384409631 -0.3394404912 -0.2478288785 C2 0.5043514000 1 H1_0 H -0.3650364481 0.2298595781 0.0661589099 H 0.0677642000 0 H2_0 H -0.3574584116 -0.1650449151 0.1101524887 H 0.0677642000 0 H3_0 H -0.3743271120 -0.1666050469 0.0310810944 H 0.0677642000 0 H8_0 H -0.3653258711 -0.3197239311 -0.1282982704 H 0.1201610000 0 C3_0 C -0.2822843226 0.1794614325 -0.1928129916 C3 -0.3694294000 2 C7_0 C -0.2923223195 0.2363227409 -0.0429603549 C3 -0.1393062000 2 N2_0 N -0.3375030363 -0.4555729463 -0.3193098382 N -0.4826460000 1 N1_0 N -0.2835074078 0.0704901640 -0.2836623239 N 0.6580224000 2 C4_0 C -0.2671334100 0.3314332260 -0.1653137555 C3 -0.0094750000 2 C6_0 C -0.2772878224 0.3842185737 -0.0172828830 C3 -0.1201610000 2 H7_0 H -0.3015426585 0.1937853037 0.0076480902 H 0.1201610000 0 O0_0 O -0.2715906766 0.1269523052 -0.3336542560 O1 -0.3770620000 2 O1_0 O -0.2965317725 -0.0849772570 -0.3114794156 O1 -0.3770620000 2 C5_0 C -0.2645760203 0.4351899728 -0.0785960865 C3 -0.1201610000 2 H4_0 H -0.2574674796 0.3631581314 -0.2140035193 H 0.1201610000 0 H6_0 H -0.2754224058 0.4589713993 0.0518380873 H 0.1201610000 0 H5_0 H -0.2527226551 0.5507934388 -0.0587493671 H 0.1201610000 0 H8_1 H -0.3834348836 0.1833737396 -0.0944323300 H 0.1201610000 0 C10_1 C -0.3953430043 0.2916149419 -0.1160642098 C3 -0.1193350000 2 C9_1 C -0.4096493202 0.2996988945 -0.0615521185 C3 -0.4854364000 2 C11_1 C -0.3981347696 0.4272443158 -0.1988240780 C3 0.0995224000 2 C0_1 C -0.4103119022 0.1650979340 0.0249538283 C2 0.5043514000 1 C8_1 C -0.4235532367 0.4484832784 -0.1049228957 C3 0.4517458000 2 S0_1 S -0.4186249301 0.5670149417 -0.2116049725 S2 -0.0456008000 3 C1_1 C -0.3862435830 0.4582966577 -0.2728997475 C4 -0.1639421000 3 N2_1 N -0.4112189075 0.0485158675 0.0964012488 N -0.4826460000 1 N0_1 N -0.4385162509 0.4890810280 -0.0640536928 N -0.5066723000 2 H1_1 H -0.3744254290 0.3325970237 -0.2540790828 H 0.0677642000 0 H2_1 H -0.3836644049 0.7291123074 -0.2894784627 H 0.0677642000 0 H3_1 H -0.3912856918 0.3340801566 -0.3331908183 H 0.0677642000 0 C2_1 C -0.4534169609 0.6263665411 -0.0926156623 C3 0.4659746000 2 H0_1 H -0.4391081977 0.4057480932 0.0012085650 H 0.3325750000 0 C3_1 C -0.4671156552 0.6445882363 -0.0331776605 C3 -0.3694294000 2 C7_1 C -0.4562723035 0.7551331805 -0.1792605005 C3 -0.1393062000 2 N1_1 N -0.4661450783 0.5200740568 0.0564718430 N 0.6580224000 2 C4_1 C -0.4825075864 0.7826942621 -0.0614869066 C3 -0.0094750000 2 C6_1 C -0.4714813612 0.8948733996 -0.2052431568 C3 -0.1201610000 2 H7_1 H -0.4465332861 0.7426187001 -0.2281250137 H 0.1201610000 0 O0_1 O -0.4529181832 0.3730045650 0.0844553819 O1 -0.3770620000 2 O1_1 O -0.4784088818 0.5559359265 0.1051457693 O1 -0.3770620000 2 C5_1 C -0.4848035293 0.9094187935 -0.1463940028 C3 -0.1201610000 2 H4_1 H -0.4925403670 0.7819525146 -0.0143288297 H 0.1201610000 0 H6_1 H -0.4729733973 0.9909702400 -0.2728287147 H 0.1201610000 0 H5_1 H -0.4968092079 1.0176169143 -0.1665608133 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_42 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 30.2170062269 _cell_length_b 3.9242464804 _cell_length_c 19.9377739465 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4549187758 0.3592609009 0.2037463107 S2 -0.0456008000 3 C8_0 C 0.4005718532 0.2665385556 0.2231506464 C3 0.4517458000 2 C11_0 C 0.4501891880 0.1918535552 0.1232567626 C3 0.0995224000 2 N0_0 N 0.3784555579 0.3360568098 0.2816325614 N -0.5066723000 2 C9_0 C 0.3797848394 0.1044865452 0.1688193991 C3 -0.4854364000 2 C1_0 C 0.4885071383 0.1926096305 0.0762311234 C4 -0.1639421000 3 C10_0 C 0.4085452456 0.0654325034 0.1126016704 C3 -0.1193350000 2 C2_0 C 0.3913019065 0.4910844647 0.3398994113 C3 0.4659746000 2 H0_0 H 0.3454755389 0.2622205132 0.2837548816 H 0.3325750000 0 C0_0 C 0.3357224096 -0.0100001345 0.1722462843 C2 0.5043514000 1 H1_0 H 0.5170451571 0.0613180321 0.0984859953 H 0.0677642000 0 H2_0 H 0.4990925622 0.4523899090 0.0636426556 H 0.0677642000 0 H3_0 H 0.4790658399 0.0624094146 0.0296693197 H 0.0677642000 0 H8_0 H 0.3986021759 -0.0595142615 0.0662868119 H 0.1201610000 0 C3_0 C 0.3601751932 0.5315406245 0.3937153121 C3 -0.3694294000 2 C7_0 C 0.4344971343 0.6185245013 0.3508933977 C3 -0.1393062000 2 N2_0 N 0.2991520979 -0.1059119060 0.1774292681 N -0.4826460000 1 N1_0 N 0.3156354598 0.4073673304 0.3904016240 N 0.6580224000 2 C4_0 C 0.3727605440 0.6915168903 0.4538951716 C3 -0.0094750000 2 C6_0 C 0.4461238598 0.7754102202 0.4104866291 C3 -0.1201610000 2 H7_0 H 0.4596305455 0.5940856713 0.3121704502 H 0.1201610000 0 O0_0 O 0.3024734916 0.2533267778 0.3381695066 O1 -0.3770620000 2 O1_0 O 0.2905963378 0.4498087550 0.4395491569 O1 -0.3770620000 2 C5_0 C 0.4152443252 0.8124055483 0.4627098516 C3 -0.1201610000 2 H4_0 H 0.3478022173 0.7168062010 0.4928622308 H 0.1201610000 0 H6_0 H 0.4796593037 0.8729975172 0.4160752579 H 0.1201610000 0 H5_0 H 0.4245590470 0.9369362749 0.5094202688 H 0.1201610000 0 N2_1 N 0.5528454184 0.6367787205 0.1781342955 N -0.4826460000 1 C0_1 C 0.5882182118 0.7574555257 0.1740224207 C2 0.5043514000 1 C9_1 C 0.6309423250 0.8990045715 0.1706166698 C3 -0.4854364000 2 C8_1 C 0.6509174878 1.0638280368 0.2253309343 C3 0.4517458000 2 C10_1 C 0.6590278334 0.8883467958 0.1131014948 C3 -0.1193350000 2 S0_1 S 0.7038671495 1.1912819452 0.2047298707 S2 -0.0456008000 3 N0_1 N 0.6288227973 1.1212367685 0.2844000705 N -0.5066723000 2 C11_1 C 0.6994230393 1.0376990706 0.1232578071 C3 0.0995224000 2 H8_1 H 0.6495276858 0.7675905460 0.0661553539 H 0.1201610000 0 C2_1 C 0.6415204181 1.2770389881 0.3427324188 C3 0.4659746000 2 H0_1 H 0.5956350750 1.0534734316 0.2856893442 H 0.3325750000 0 C1_1 C 0.7367682817 1.0752963406 0.0750766244 C4 -0.1639421000 3 C3_1 C 0.6096569959 1.3397987154 0.3946803895 C3 -0.3694294000 2 C7_1 C 0.6854711813 1.3829852920 0.3555206730 C3 -0.1393062000 2 H1_1 H 0.7440277448 1.3445236354 0.0648734903 H 0.0677642000 0 H2_1 H 0.7281221276 0.9510455941 0.0275613525 H 0.0677642000 0 H3_1 H 0.7669775937 0.9577526150 0.0951477125 H 0.0677642000 0 N1_1 N 0.5643707702 1.2340694821 0.3898793684 N 0.6580224000 2 C4_1 C 0.6220805565 1.5056929287 0.4543239717 C3 -0.0094750000 2 C6_1 C 0.6969338932 1.5452180359 0.4146177420 C3 -0.1201610000 2 H7_1 H 0.7115835073 1.3305938936 0.3194324629 H 0.1201610000 0 O0_1 O 0.5516372203 1.0668329302 0.3390196114 O1 -0.3770620000 2 O1_1 O 0.5382987477 1.3050231578 0.4364543142 O1 -0.3770620000 2 C5_1 C 0.6652001229 1.6092310246 0.4646052649 C3 -0.1201610000 2 H4_1 H 0.5964952512 1.5488561576 0.4917397266 H 0.1201610000 0 H6_1 H 0.7312228339 1.6221627975 0.4219469915 H 0.1201610000 0 H5_1 H 0.6744395081 1.7385759581 0.5108523308 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_43 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.1393265851 _cell_length_b 3.8736209073 _cell_length_c 15.1737969752 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.8972038681 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1620372832 0.8096175957 -0.2352309778 S2 -0.0456008000 3 C8_0 C -0.1522226866 0.6938363418 -0.1297968343 C3 0.4517458000 2 C11_0 C -0.2030581757 0.6691904146 -0.2189998694 C3 0.0995224000 2 N0_0 N -0.1225795917 0.7431073916 -0.0908963985 N -0.5066723000 2 C9_0 C -0.1800145289 0.5441399220 -0.0843169374 C3 -0.4854364000 2 C1_0 C -0.2268505859 0.6979378355 -0.2906983954 C4 -0.1639421000 3 C10_0 C -0.2086309978 0.5354449789 -0.1360835736 C3 -0.1193350000 2 C2_0 C -0.0930286426 0.8892778828 -0.1211559779 C3 0.4659746000 2 H0_0 H -0.1217903882 0.6720253967 -0.0250360458 H 0.3325750000 0 C0_0 C -0.1788799623 0.4144041153 0.0020650839 C2 0.5043514000 1 H1_0 H -0.2172922628 0.5608090381 -0.3501663878 H 0.0677642000 0 H2_0 H -0.2308979780 0.9676242483 -0.3097517487 H 0.0677642000 0 H3_0 H -0.2510022299 0.5864648235 -0.2684239751 H 0.0677642000 0 H8_0 H -0.2325684021 0.4325772222 -0.1116853427 H 0.1201610000 0 C3_0 C -0.0666046690 0.9360276017 -0.0621864194 C3 -0.3694294000 2 C7_0 C -0.0867455223 0.9993042836 -0.2092852055 C3 -0.1393062000 2 N2_0 N -0.1773506883 0.3027185293 0.0735259444 N -0.4826460000 1 N1_0 N -0.0687743759 0.8174588989 0.0275465463 N 0.6580224000 2 C4_0 C -0.0365570700 1.0954151871 -0.0914319310 C3 -0.0094750000 2 C6_0 C -0.0568456101 1.1537748006 -0.2367671311 C3 -0.1201610000 2 H7_0 H -0.1051802190 0.9572724175 -0.2581198662 H 0.1201610000 0 O0_0 O -0.0948055778 0.6608797369 0.0569365738 O1 -0.3770620000 2 O1_0 O -0.0447940152 0.8661031987 0.0748992043 O1 -0.3770620000 2 C5_0 C -0.0315881933 1.2055976200 -0.1776603838 C3 -0.1201610000 2 H4_0 H -0.0172314723 1.1283057327 -0.0447529629 H 0.1201610000 0 H6_0 H -0.0531622047 1.2342782899 -0.3054267991 H 0.1201610000 0 H5_0 H -0.0081899641 1.3294101266 -0.1990151770 H 0.1201610000 0 H8_1 H -0.2692560298 1.0655457801 -0.1534020979 H 0.1201610000 0 C10_1 C -0.2932432085 0.9650734329 -0.1286342723 C3 -0.1193350000 2 C9_1 C -0.3219976652 0.9595919335 -0.1799418826 C3 -0.4854364000 2 C11_1 C -0.2987696399 0.8317458876 -0.0456561025 C3 0.0995224000 2 C0_1 C -0.3231240343 1.0887380414 -0.2663914987 C2 0.5043514000 1 C8_1 C -0.3498371869 0.8127421848 -0.1340355683 C3 0.4517458000 2 S0_1 S -0.3398794500 0.6951621009 -0.0288378961 S2 -0.0456008000 3 C1_1 C -0.2749086449 0.8008533518 0.0258293938 C4 -0.1639421000 3 N2_1 N -0.3245706865 1.1997298172 -0.3379485831 N -0.4826460000 1 N0_1 N -0.3796493211 0.7660412733 -0.1723263838 N -0.5066723000 2 H1_1 H -0.2709403353 0.5306513682 0.0445600903 H 0.0677642000 0 H2_1 H -0.2843752720 0.9372597176 0.0855033086 H 0.0677642000 0 H3_1 H -0.2507328151 0.9117365075 0.0035513085 H 0.0677642000 0 C2_1 C -0.4092569973 0.6241744760 -0.1409250069 C3 0.4659746000 2 H0_1 H -0.3804788343 0.8328241684 -0.2384286752 H 0.3325750000 0 C3_1 C -0.4357028763 0.5700660829 -0.1993923853 C3 -0.3694294000 2 C7_1 C -0.4155386326 0.5249325979 -0.0519840196 C3 -0.1393062000 2 N1_1 N -0.4333174868 0.6717814660 -0.2903735974 N 0.6580224000 2 C4_1 C -0.4658966659 0.4169132933 -0.1686739322 C3 -0.0094750000 2 C6_1 C -0.4455159956 0.3754371169 -0.0231862151 C3 -0.1201610000 2 H7_1 H -0.3971228726 0.5729560076 -0.0034472740 H 0.1201610000 0 O0_1 O -0.4075318113 0.8302098564 -0.3207467148 O1 -0.3770620000 2 O1_1 O -0.4569038925 0.6060054945 -0.3379257841 O1 -0.3770620000 2 C5_1 C -0.4708922278 0.3181148215 -0.0815946086 C3 -0.1201610000 2 H4_1 H -0.4852292991 0.3799526869 -0.2151930525 H 0.1201610000 0 H6_1 H -0.4491649133 0.3043329823 0.0461204610 H 0.1201610000 0 H5_1 H -0.4945014978 0.2014475022 -0.0592671540 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_44 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.3569099939 _cell_length_b 3.8786657714 _cell_length_c 15.1672078827 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.0929393093 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1699594261 0.0449531524 -0.9305273419 S2 -0.0456008000 3 C8_0 C -0.1750359460 -0.0714619465 -1.0418769837 C3 0.4517458000 2 C11_0 C -0.1495616672 -0.1023735480 -0.9217936426 C3 0.0995224000 2 N0_0 N -0.1898668718 -0.0178365172 -1.0986837685 N -0.5066723000 2 C9_0 C -0.1612637038 -0.2257081264 -1.0705238719 C3 -0.4854364000 2 C1_0 C -0.1376058116 -0.0733225814 -0.8356815372 C4 -0.1639421000 3 C10_0 C -0.1469363839 -0.2401728894 -1.0012181667 C3 -0.1193350000 2 C2_0 C -0.2046197212 0.1259701732 -1.0853704058 C3 0.4659746000 2 H0_0 H -0.1902913957 -0.0836593908 -1.1653773764 H 0.3325750000 0 C0_0 C -0.1619667297 -0.3513137424 -1.1581079020 C2 0.5043514000 1 H1_0 H -0.1257979434 -0.1985523844 -0.8424951407 H 0.0677642000 0 H2_0 H -0.1426841575 -0.1979331154 -0.7811823942 H 0.0677642000 0 H3_0 H -0.1350102794 0.1971501877 -0.8167694888 H 0.0677642000 0 H8_0 H -0.1351812044 -0.3562624389 -1.0103417939 H 0.1201610000 0 C3_0 C -0.2178320132 0.1821975305 -1.1600864049 C3 -0.3694294000 2 C7_0 C -0.2077428911 0.2245731146 -1.0001802406 C3 -0.1393062000 2 N2_0 N -0.1628944190 -0.4566992385 -1.2312439174 N -0.4826460000 1 N1_0 N -0.2166602646 0.0811353557 -1.2496863115 N 0.6580224000 2 C4_0 C -0.2329115461 0.3360746612 -1.1477826310 C3 -0.0094750000 2 C6_0 C -0.2227129897 0.3745424333 -0.9896460893 C3 -0.1201610000 2 H7_0 H -0.1985323210 0.1756339632 -0.9403720400 H 0.1201610000 0 O0_0 O -0.2037483294 -0.0760352718 -1.2644621118 O1 -0.3770620000 2 O1_0 O -0.2284912796 0.1462158508 -1.3115553184 O1 -0.3770620000 2 C5_0 C -0.2354041898 0.4335648395 -1.0636309060 C3 -0.1201610000 2 H4_0 H -0.2425732629 0.3745495250 -1.2061832672 H 0.1201610000 0 H6_0 H -0.2245277906 0.4447755322 -0.9224748684 H 0.1201610000 0 H5_0 H -0.2472004275 0.5507390456 -1.0556869242 H 0.1201610000 0 H4_1 H -0.1170609640 0.1544135013 -0.9844775861 H 0.1201610000 0 C4_1 C -0.1075454218 0.1806391044 -1.0262443465 C3 -0.0094750000 2 C3_1 C -0.0922770625 0.3324225092 -0.9877376171 C3 -0.3694294000 2 C5_1 C -0.1102935230 0.0699499764 -1.1141238457 C3 -0.1201610000 2 N1_1 N -0.0908614894 0.4467486105 -0.8967435348 N 0.6580224000 2 C2_1 C -0.0791287454 0.3734389350 -1.0387636923 C3 0.4659746000 2 C6_1 C -0.0976037543 0.1120095418 -1.1652369595 C3 -0.1201610000 2 H5_1 H -0.1221718580 -0.0470043620 -1.1433033076 H 0.1201610000 0 O0_1 O -0.0777108674 0.6007570792 -0.8594855885 O1 -0.3770620000 2 O1_1 O -0.1027074561 0.3962789172 -0.8562190499 O1 -0.3770620000 2 N0_1 N -0.0642396949 0.5163429085 -0.9996300447 N -0.5066723000 2 C7_1 C -0.0824679897 0.2603956847 -1.1286969929 C3 -0.1393062000 2 H6_1 H -0.0995506417 0.0287539953 -1.2348612458 H 0.1201610000 0 C8_1 C -0.0494090873 0.5601300625 -1.0292715898 C3 0.4517458000 2 H0_1 H -0.0645193759 0.5904703447 -0.9341041695 H 0.3325750000 0 H7_1 H -0.0732450996 0.2951017909 -1.1718924981 H 0.1201610000 0 S0_1 S -0.0446270750 0.4406483785 -1.1315472964 S2 -0.0456008000 3 C9_1 C -0.0354124586 0.7082064342 -0.9751644981 C3 -0.4854364000 2 C11_1 C -0.0240296013 0.5773221839 -1.1024660091 C3 0.0995224000 2 C0_1 C -0.0359014038 0.8405613364 -0.8892949864 C2 0.5043514000 1 C10_1 C -0.0211280239 0.7126507051 -1.0178846171 C3 -0.1193350000 2 C1_1 C -0.0121849377 0.5440966467 -1.1666071136 C4 -0.1639421000 3 N2_1 N -0.0366699818 0.9545053459 -0.8185614070 N -0.4826460000 1 H8_1 H -0.0090904989 0.8138365419 -0.9860220997 H 0.1201610000 0 H1_1 H -0.0170005590 0.6778559078 -1.2296756518 H 0.0677642000 0 H2_1 H -0.0101833034 0.2736514297 -1.1834176742 H 0.0677642000 0 H3_1 H -0.0000848413 0.6564579822 -1.1370722775 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_45 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.9497995918 _cell_length_b 19.4797875969 _cell_length_c 7.7040817440 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.4919209993 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8032601533 0.2084201710 0.1843946283 S2 -0.0456008000 3 C8_0 C -0.6564957209 0.2281131469 0.3995753396 C3 0.4517458000 2 C11_0 C -0.6195907276 0.1271156888 0.2004534723 C3 0.0995224000 2 N0_0 N -0.7183624274 0.2866518534 0.4894320330 N -0.5066723000 2 C9_0 C -0.4633586331 0.1734554815 0.4795055403 C3 -0.4854364000 2 C1_0 C -0.6527240450 0.0795279749 0.0478207378 C4 -0.1639421000 3 C10_0 C -0.4474011824 0.1165431575 0.3642690075 C3 -0.1193350000 2 C2_0 C -0.9005687508 0.3447540274 0.4402362162 C3 0.4659746000 2 H0_0 H -0.6249721513 0.2877444566 0.6217512024 H 0.3325750000 0 C0_0 C -0.2974589609 0.1768645966 0.6523386941 C2 0.5043514000 1 H1_0 H -0.5521909119 0.1031917246 -0.0643084103 H 0.0677642000 0 H2_0 H -0.9197576484 0.0655370000 0.0050566875 H 0.0677642000 0 H3_0 H -0.5085997399 0.0324261035 0.0846134617 H 0.0677642000 0 H8_0 H -0.3051604902 0.0698900380 0.4020187715 H 0.1201610000 0 C3_0 C -0.9461655241 0.3965325006 0.5677735407 C3 -0.3694294000 2 C7_0 C -1.0519290718 0.3574765771 0.2665207420 C3 -0.1393062000 2 N2_0 N -0.1561766526 0.1813975782 0.7953706899 N -0.4826460000 1 N1_0 N -0.8026860358 0.3911635527 0.7480252385 N 0.6580224000 2 C4_0 C -1.1330884619 0.4565244244 0.5192876356 C3 -0.0094750000 2 C6_0 C -1.2350971519 0.4168061643 0.2218525045 C3 -0.1201610000 2 H7_0 H -1.0223351101 0.3207165561 0.1634245678 H 0.1201610000 0 O0_0 O -0.6154820125 0.3402360118 0.7982070885 O1 -0.3770620000 2 O1_0 O -0.8620665513 0.4373462722 0.8524739407 O1 -0.3770620000 2 C5_0 C -1.2759880292 0.4671528908 0.3482161250 C3 -0.1201610000 2 H4_0 H -1.1611967735 0.4938871257 0.6213693060 H 0.1201610000 0 H6_0 H -1.3493834548 0.4236761784 0.0865331292 H 0.1201610000 0 H5_0 H -1.4210169805 0.5137077177 0.3122522185 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_46 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2496516623 _cell_length_b 3.9479159247 _cell_length_c 81.9062556177 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.9678127690 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2962717431 0.9780205187 0.9552827938 S2 -0.0456008000 3 C8_0 C -1.5097879260 1.1282195708 0.9502679971 C3 0.4517458000 2 C11_0 C -1.3301519558 1.1010916649 0.9756150246 C3 0.0995224000 2 N0_0 N -1.5880755858 1.1088101018 0.9354403979 N -0.5066723000 2 C9_0 C -1.6018564052 1.2772258978 0.9639674540 C3 -0.4854364000 2 C1_0 C -1.1868880646 1.0370468530 0.9876401641 C4 -0.1639421000 3 C10_0 C -1.4979437609 1.2558225011 0.9782337154 C3 -0.1193350000 2 C2_0 C -1.5278070215 0.9731898707 0.9207159320 C3 0.4659746000 2 H0_0 H -1.7203089486 1.2078609823 0.9348520266 H 0.3325750000 0 C0_0 C -1.7744790317 1.4379522647 0.9632864603 C2 0.5043514000 1 H1_0 H -1.2349793807 1.1337297622 0.9996943533 H 0.0677642000 0 H2_0 H -1.0561439712 1.1621984615 0.9839210876 H 0.0677642000 0 H3_0 H -1.1566865564 0.7657490611 0.9887788474 H 0.0677642000 0 H8_0 H -1.5481911300 1.3533996688 0.9900526250 H 0.1201610000 0 C3_0 C -1.6446460736 0.9856482098 0.9071067641 C3 -0.3694294000 2 C7_0 C -1.3532404109 0.8178815331 0.9179533383 C3 -0.1393062000 2 N2_0 N -1.9164007199 1.5775152997 0.9624964269 N -0.4826460000 1 N1_0 N -1.8224717778 1.1461023637 0.9079949853 N 0.6580224000 2 C4_0 C -1.5861648193 0.8460677963 0.8919208962 C3 -0.0094750000 2 C6_0 C -1.2985954773 0.6806287661 0.9028991090 C3 -0.1201610000 2 H7_0 H -1.2578278988 0.8041439114 0.9277381667 H 0.1201610000 0 O0_0 O -1.9134773083 1.1593003055 0.8954990964 O1 -0.3770620000 2 O1_0 O -1.8839699337 1.2760107865 0.9213664174 O1 -0.3770620000 2 C5_0 C -1.4153298237 0.6933722289 0.8897546667 C3 -0.1201610000 2 H4_0 H -1.6787949739 0.8610119770 0.8819404296 H 0.1201610000 0 H6_0 H -1.1636280532 0.5593056895 0.9014158686 H 0.1201610000 0 H5_0 H -1.3731577654 0.5837698690 0.8779471865 H 0.1201610000 0 H5_1 H -1.1404354040 1.0830526865 0.8712936441 H 0.1201610000 0 C5_1 C -1.0991603108 1.1938345647 0.8594921271 C3 -0.1201610000 2 C4_1 C -0.9283695524 1.3464052379 0.8572602910 C3 -0.0094750000 2 C6_1 C -1.2169440086 1.1828385166 0.8464196347 C3 -0.1201610000 2 C3_1 C -0.8709326042 1.4874894672 0.8420815615 C3 -0.3694294000 2 H4_1 H -0.8349500813 1.3601704212 0.8671850264 H 0.1201610000 0 C7_1 C -1.1633591883 1.3217494459 0.8313750200 C3 -0.1393062000 2 H6_1 H -1.3519214788 1.0616930118 0.8479478994 H 0.1201610000 0 N1_1 N -0.6930918350 1.6478617980 0.8411369728 N 0.6580224000 2 C2_1 C -0.9888553927 1.4769070602 0.8285447640 C3 0.4659746000 2 H7_1 H -1.2596415838 1.3094627451 0.8216549813 H 0.1201610000 0 O0_1 O -0.6324048449 1.7787139975 0.8277632835 O1 -0.3770620000 2 O1_1 O -0.6013191711 1.6599750847 0.8535902785 O1 -0.3770620000 2 N0_1 N -0.9297379002 1.6142247505 0.8138233344 N -0.5066723000 2 C8_1 C -1.0097774964 1.6367572753 0.7990842141 C3 0.4517458000 2 H0_1 H -0.7973521501 1.7128600154 0.8143428827 H 0.3325750000 0 S0_1 S -1.2235678167 1.4859905677 0.7941906651 S2 -0.0456008000 3 C9_1 C -0.9198468197 1.7906085766 0.7854007846 C3 -0.4854364000 2 C11_1 C -1.1926290272 1.6154399867 0.7739424967 C3 0.0995224000 2 C0_1 C -0.7475506248 1.9523375254 0.7861466034 C2 0.5043514000 1 C10_1 C -1.0258009812 1.7733356328 0.7712334187 C3 -0.1193350000 2 C1_1 C -1.3361718920 1.5485312117 0.7619878243 C4 -0.1639421000 3 N2_1 N -0.6057076209 2.0914980771 0.7870886990 N -0.4826460000 1 H8_1 H -0.9796090215 1.8792478415 0.7594604713 H 0.1201610000 0 H1_1 H -1.4714037932 1.6460577471 0.7663996099 H 0.0677642000 0 H2_1 H -1.3528271243 1.2759787299 0.7598119338 H 0.0677642000 0 H3_1 H -1.2969167959 1.6716163596 0.7502931986 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_47 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.2234804458 _cell_length_b 3.8961819524 _cell_length_c 15.0625794499 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.0519251491 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3232513880 0.6770590447 -0.6851878282 S2 -0.0456008000 3 C8_0 C -0.3039289888 0.7971329063 -0.7956550258 C3 0.4517458000 2 C11_0 C -0.4049165381 0.8210750059 -0.6812905561 C3 0.0995224000 2 N0_0 N -0.2449546519 0.7487540641 -0.8492668866 N -0.5066723000 2 C9_0 C -0.3593291026 0.9506987405 -0.8275162206 C3 -0.4854364000 2 C1_0 C -0.4521939851 0.7903594065 -0.5977641214 C4 -0.1639421000 3 C10_0 C -0.4162126081 0.9598615455 -0.7615268368 C3 -0.1193350000 2 C2_0 C -0.1859197319 0.6025451701 -0.8334889846 C3 0.4659746000 2 H0_0 H -0.2436238647 0.8226008595 -0.9156933709 H 0.3325750000 0 C0_0 C -0.3566534404 1.0867872479 -0.9143982064 C2 0.5043514000 1 H1_0 H -0.4318744412 0.9142272536 -0.5414395894 H 0.0677642000 0 H2_0 H -0.4623851238 0.5213148511 -0.5790841135 H 0.0677642000 0 H3_0 H -0.4995145173 0.9149315689 -0.6073311389 H 0.0677642000 0 H8_0 H -0.4636663388 1.0711726329 -0.7733398045 H 0.1201610000 0 C3_0 C -0.1332336878 0.5610926700 -0.9056282462 C3 -0.3694294000 2 C7_0 C -0.1731395125 0.4877121397 -0.7482250581 C3 -0.1393062000 2 N2_0 N -0.3528090208 1.2041028919 -0.9864957495 N -0.4826460000 1 N1_0 N -0.1376418203 0.6867153677 -0.9943268680 N 0.6580224000 2 C4_0 C -0.0731580560 0.4013416688 -0.8912543941 C3 -0.0094750000 2 C6_0 C -0.1133541385 0.3332705197 -0.7355030699 C3 -0.1201610000 2 H7_0 H -0.2098112413 0.5258559904 -0.6900698118 H 0.1201610000 0 O0_0 O -0.1902161238 0.8380479265 -1.0112227216 O1 -0.3770620000 2 O1_0 O -0.0891732472 0.6493375691 -1.0531805168 O1 -0.3770620000 2 C5_0 C -0.0630420797 0.2859735855 -0.8073436017 C3 -0.1201610000 2 H4_0 H -0.0346948682 0.3722037614 -0.9476417109 H 0.1201610000 0 H6_0 H -0.1057912163 0.2489464915 -0.6684875383 H 0.1201610000 0 H5_0 H -0.0162638976 0.1617661136 -0.7975898128 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_48 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.7128095084 _cell_length_b 3.9647608806 _cell_length_c 38.0121269187 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.9545462581 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6661870938 0.0142699885 0.3235541303 S2 -0.0456008000 3 C8_0 C -0.5602578667 -0.0377535850 0.3343477549 C3 0.4517458000 2 C11_0 C -0.6539138747 -0.1828710517 0.2829801811 C3 0.0995224000 2 N0_0 N -0.5193443824 0.0670457139 0.3642414658 N -0.5066723000 2 C9_0 C -0.5174000625 -0.2095548357 0.3072901469 C3 -0.4854364000 2 C1_0 C -0.7270825414 -0.2259708856 0.2585486870 C4 -0.1639421000 3 C10_0 C -0.5717566900 -0.2878413405 0.2783575671 C3 -0.1193350000 2 C2_0 C -0.5464409961 0.2416019809 0.3932116244 C3 0.4659746000 2 H0_0 H -0.4549427272 0.0099784196 0.3660590856 H 0.3325750000 0 C0_0 C -0.4309157947 -0.2991974518 0.3099442557 C2 0.5043514000 1 H1_0 H -0.7062977113 -0.3737137863 0.2357263580 H 0.0677642000 0 H2_0 H -0.7503188153 0.0175470283 0.2487656089 H 0.0677642000 0 H3_0 H -0.7804653217 -0.3552007197 0.2714498258 H 0.0677642000 0 H8_0 H -0.5503310477 -0.4219609243 0.2550462792 H 0.1201610000 0 C3_0 C -0.4880252777 0.3089913777 0.4213413512 C3 -0.3694294000 2 C7_0 C -0.6306351308 0.3614145366 0.3974924656 C3 -0.1393062000 2 N2_0 N -0.3592160819 -0.3739272341 0.3132552409 N -0.4826460000 1 N1_0 N -0.4024227266 0.1837853088 0.4215866283 N 0.6580224000 2 C4_0 C -0.5139122783 0.4936528924 0.4510476135 C3 -0.0094750000 2 C6_0 C -0.6549958870 0.5405529800 0.4270802093 C3 -0.1201610000 2 H7_0 H -0.6780748354 0.3147115813 0.3772557694 H 0.1201610000 0 O0_0 O -0.3581660625 0.2236205707 0.4485639065 O1 -0.3770620000 2 O1_0 O -0.3734597729 0.0313835907 0.3948358252 O1 -0.3770620000 2 C5_0 C -0.5963644371 0.6100694228 0.4540859341 C3 -0.1201610000 2 H4_0 H -0.4664424501 0.5425312565 0.4712184442 H 0.1201610000 0 H6_0 H -0.7205192127 0.6299249013 0.4291087616 H 0.1201610000 0 H5_0 H -0.6153185872 0.7562024993 0.4770567148 H 0.1201610000 0 O0_1 O -0.8565031958 0.2130255772 0.3010916073 O1 -0.3770620000 2 N1_1 N -0.9027224363 0.2715283227 0.3271705807 N 0.6580224000 2 O1_1 O -0.8742618274 0.4270531945 0.3537941404 O1 -0.3770620000 2 C3_1 C -0.9896599555 0.1624333718 0.3265851784 C3 -0.3694294000 2 C2_1 C -1.0478592979 0.2263910143 0.3549588736 C3 0.4659746000 2 C4_1 C -1.0167493668 -0.0070587431 0.2960611708 C3 -0.0094750000 2 N0_1 N -1.0204183976 0.3918764939 0.3844391974 N -0.5066723000 2 C7_1 C -1.1323059943 0.1103587366 0.3504753671 C3 -0.1393062000 2 C5_1 C -1.0997881446 -0.1152042975 0.2926482798 C3 -0.1201610000 2 H4_1 H -0.9698777881 -0.0508101678 0.2754882285 H 0.1201610000 0 C8_1 C -1.0611247379 0.4839478724 0.4148984363 C3 0.4517458000 2 H0_1 H -0.9561195057 0.4501617376 0.3826439274 H 0.3325750000 0 C6_1 C -1.1575715099 -0.0564103178 0.3202610385 C3 -0.1201610000 2 H7_1 H -1.1794439242 0.1507025235 0.3710002950 H 0.1201610000 0 H5_1 H -1.1199044550 -0.2458974882 0.2688690530 H 0.1201610000 0 S0_1 S -1.1669759486 0.4241541670 0.4255975795 S2 -0.0456008000 3 C9_1 C -1.0186409779 0.6470442169 0.4426128271 C3 -0.4854364000 2 H6_1 H -1.2232298082 -0.1441172986 0.3182777395 H 0.1201610000 0 C11_1 C -1.1551883174 0.6074466019 0.4668697713 C3 0.0995224000 2 C0_1 C -0.9328114573 0.7479500258 0.4405076072 C2 0.5043514000 1 C10_1 C -1.0731807660 0.7114834140 0.4719039650 C3 -0.1193350000 2 C1_1 C -1.2281976641 0.6363707067 0.4916655809 C4 -0.1639421000 3 N2_1 N -0.8620969575 0.8392814570 0.4381585741 N -0.4826460000 1 H8_1 H -1.0524111963 0.8329256742 0.4960190007 H 0.1201610000 0 H1_1 H -1.2496625915 0.3868142883 0.5004129348 H 0.0677642000 0 H2_1 H -1.2827225875 0.7638892818 0.4793927980 H 0.0677642000 0 H3_1 H -1.2081500302 0.7789995581 0.5149717286 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_49 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.0685249977 _cell_length_b 3.9114222547 _cell_length_c 20.1210714127 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1596961624 0.8010830932 0.3259909328 S2 -0.0456008000 3 C8_0 C -0.0527177148 0.6824515276 0.3058360259 C3 0.4517458000 2 C11_0 C -0.1498384641 0.6515113834 0.4070143350 C3 0.0995224000 2 N0_0 N -0.0090685556 0.7337006443 0.2468040708 N -0.5066723000 2 C9_0 C -0.0114972973 0.5251027903 0.3604629863 C3 -0.4854364000 2 C1_0 C -0.2250580506 0.6837763097 0.4546156180 C4 -0.1639421000 3 C10_0 C -0.0678125755 0.5106622038 0.4173982649 C3 -0.1193350000 2 C2_0 C -0.0347804188 0.8812325790 0.1883453259 C3 0.4659746000 2 H0_0 H 0.0568514882 0.6572881112 0.2449839741 H 0.3325750000 0 C0_0 C 0.0754803372 0.3952740040 0.3571633660 C2 0.5043514000 1 H1_0 H -0.2849335462 0.5605876811 0.4346891150 H 0.0677642000 0 H2_0 H -0.2411644621 0.9528303149 0.4645674426 H 0.0677642000 0 H3_0 H -0.2071391631 0.5614725856 0.5018217942 H 0.0677642000 0 H8_0 H -0.0480239641 0.3935365632 0.4641426852 H 0.1201610000 0 C3_0 C 0.0279937086 0.9200953728 0.1351728346 C3 -0.3694294000 2 C7_0 C -0.1218968997 1.0011609419 0.1764112858 C3 -0.1393062000 2 N2_0 N 0.1476659889 0.2864328532 0.3524043368 N -0.4826460000 1 N1_0 N 0.1174866186 0.7972966642 0.1390651903 N 0.6580224000 2 C4_0 C 0.0030630364 1.0771980188 0.0751543198 C3 -0.0094750000 2 C6_0 C -0.1449515253 1.1543731641 0.1169537549 C3 -0.1201610000 2 H7_0 H -0.1733429778 0.9691357916 0.2137793528 H 0.1201610000 0 O0_0 O 0.1682332466 0.8405313513 0.0906364740 O1 -0.3770620000 2 O1_0 O 0.1434147114 0.6433310384 0.1910495614 O1 -0.3770620000 2 C5_0 C -0.0823229507 1.1950270820 0.0657001783 C3 -0.1201610000 2 H4_0 H 0.0534691255 1.1019259467 0.0367722327 H 0.1201610000 0 H6_0 H -0.2128753268 1.2433626904 0.1103201013 H 0.1201610000 0 H5_0 H -0.1008006277 1.3175012474 0.0191143373 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_50 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2441190500 _cell_length_b 3.9659927621 _cell_length_c 82.0743429627 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.3571530963 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8838074402 0.9672057534 0.0449524353 S2 -0.0456008000 3 C8_0 C -1.1070070137 1.1176987123 0.0499375920 C3 0.4517458000 2 C11_0 C -0.8768650296 1.0958048250 0.0246245671 C3 0.0995224000 2 N0_0 N -1.2152708354 1.0940302943 0.0647198171 N -0.5066723000 2 C9_0 C -1.1713014317 1.2714386086 0.0362444396 C3 -0.4854364000 2 C1_0 C -0.7098757974 1.0335792140 0.0126056727 C4 -0.1639421000 3 C10_0 C -1.0389836553 1.2526050282 0.0219897464 C3 -0.1193350000 2 C2_0 C -1.1849024924 0.9539768159 0.0794237621 C3 0.4659746000 2 H0_0 H -1.3488064213 1.1921703879 0.0652538949 H 0.3325750000 0 C0_0 C -1.3449140189 1.4330710445 0.0369559885 C2 0.5043514000 1 H1_0 H -0.7334869559 1.1364329221 0.0006006689 H 0.0677642000 0 H2_0 H -0.6791103482 0.7632954521 0.0111825748 H 0.0677642000 0 H3_0 H -0.5858522806 1.1532553775 0.0165468186 H 0.0677642000 0 H8_0 H -1.0649885223 1.3542558790 0.0101741579 H 0.1201610000 0 C3_0 C -1.3296312734 0.9606094102 0.0929481466 C3 -0.3694294000 2 C7_0 C -1.0156920202 0.7991648819 0.0822371945 C3 -0.1393062000 2 N2_0 N -1.4882654174 1.5728587494 0.0378089632 N -0.4826460000 1 N1_0 N -1.5058333513 1.1199245384 0.0920167236 N 0.6580224000 2 C4_0 C -1.3019634468 0.8158523255 0.1081025656 C3 -0.0094750000 2 C6_0 C -0.9916674570 0.6563711616 0.0972448527 C3 -0.1201610000 2 H7_0 H -0.9001229545 0.7904623388 0.0725310682 H 0.1201610000 0 O0_0 O -1.5402014971 1.2544949971 0.0786640854 O1 -0.3770620000 2 O1_0 O -1.6224579005 1.1274383562 0.1044483017 O1 -0.3770620000 2 C5_0 C -1.1353547308 0.6633062514 0.1103117447 C3 -0.1201610000 2 H4_0 H -1.4149166122 0.8266009805 0.1180259247 H 0.1201610000 0 H6_0 H -0.8596152838 0.5352022898 0.0987535077 H 0.1201610000 0 H5_0 H -1.1171398943 0.5495177326 0.1220872126 H 0.1201610000 0 H5_1 H -0.8988395526 1.0488836120 0.1288090061 H 0.1201610000 0 C5_1 C -0.8811650442 1.1629640054 0.1405890533 C3 -0.1201610000 2 C4_1 C -0.7147279999 1.3156167147 0.1428478812 C3 -0.0094750000 2 C6_1 C -1.0253554123 1.1564332652 0.1536119685 C3 -0.1201610000 2 C3_1 C -0.6877541895 1.4609359525 0.1580058220 C3 -0.3694294000 2 H4_1 H -0.6013746153 1.3261019421 0.1329600787 H 0.1201610000 0 C7_1 C -1.0020083660 1.2998137062 0.1686219374 C3 -0.1393062000 2 H6_1 H -1.1573132300 1.0352241746 0.1520708726 H 0.1201610000 0 N1_1 N -0.5117333084 1.6206361478 0.1589763247 N 0.6580224000 2 C2_1 C -0.8330256484 1.4548528875 0.1714849435 C3 0.4659746000 2 H7_1 H -1.1179783329 1.2913667736 0.1782896962 H 0.1201610000 0 O0_1 O -0.3947752897 1.6283239521 0.1465626064 O1 -0.3770620000 2 O1_1 O -0.4778921948 1.7553529448 0.1723391915 O1 -0.3770620000 2 N0_1 N -0.8034554209 1.5958920515 0.1861933898 N -0.5066723000 2 C8_1 C -0.9129048880 1.6215993472 0.2009077604 C3 0.4517458000 2 H0_1 H -0.6699280652 1.6939352025 0.1857072116 H 0.3325750000 0 S0_1 S -1.1361362860 1.4707632029 0.2057929705 S2 -0.0456008000 3 C9_1 C -0.8501672433 1.7785193324 0.2145965932 C3 -0.4854364000 2 C11_1 C -1.1452772712 1.6041543058 0.2260521540 C3 0.0995224000 2 C0_1 C -0.6767094511 1.9409026407 0.2138325521 C2 0.5043514000 1 C10_1 C -0.9840259518 1.7633076583 0.2287677641 C3 -0.1193350000 2 C1_1 C -1.3123903803 1.5394138927 0.2380092723 C4 -0.1639421000 3 N2_1 N -0.5331624893 2.0802810719 0.2128450214 N -0.4826460000 1 H8_1 H -0.9613390807 1.8717034569 0.2405422641 H 0.1201610000 0 H1_1 H -1.4391282716 1.6334252863 0.2334405388 H 0.0677642000 0 H2_1 H -1.2965609853 1.6661895909 0.2496587303 H 0.0677642000 0 H3_1 H -1.3326359973 1.2686382434 0.2403963169 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_51 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1679733567 _cell_length_b 10.1652245592 _cell_length_c 17.8440590626 _cell_angle_alpha 73.1233118661 _cell_angle_beta 87.7874316790 _cell_angle_gamma 71.7724400980 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9702851234 0.6501989598 0.8087536556 S2 -0.0456008000 3 C8_0 C 1.0390639704 0.6813913409 0.8923189617 C3 0.4517458000 2 C11_0 C 1.1113344767 0.4684944747 0.8388183619 C3 0.0995224000 2 N0_0 N 0.9641631241 0.8066359540 0.9135646678 N -0.5066723000 2 C9_0 C 1.1697211909 0.5540435601 0.9408606779 C3 -0.4854364000 2 C1_0 C 1.1140730729 0.3730353773 0.7888674556 C4 -0.1639421000 3 C10_0 C 1.2074711406 0.4337266037 0.9100659233 C3 -0.1193350000 2 C2_0 C 0.8722073616 0.9453893642 0.8681263737 C3 0.4659746000 2 H0_0 H 0.9652381096 0.7975902187 0.9726382391 H 0.3325750000 0 C0_0 C 1.2523559758 0.5486046895 1.0124903793 C2 0.5043514000 1 H1_0 H 1.1956832519 0.2607682037 0.8211305273 H 0.0677642000 0 H2_0 H 1.1850028979 0.4042788968 0.7336246102 H 0.0677642000 0 H3_0 H 0.9646639683 0.3757291996 0.7747902641 H 0.0677642000 0 H8_0 H 1.3036073464 0.3256278283 0.9403425730 H 0.1201610000 0 C3_0 C 0.7607388199 1.0545801020 0.9025604008 C3 -0.3694294000 2 C7_0 C 0.8811856359 0.9877037726 0.7858850704 C3 -0.1393062000 2 N2_0 N 1.3199515519 0.5458678522 1.0718317385 N -0.4826460000 1 N1_0 N 0.7346209466 1.0244067631 0.9851669869 N 0.6580224000 2 C4_0 C 0.6683383150 1.1970200342 0.8558586230 C3 -0.0094750000 2 C6_0 C 0.7877945945 1.1281400652 0.7407402666 C3 -0.1201610000 2 H7_0 H 0.9663980345 0.9096213260 0.7568482436 H 0.1201610000 0 O0_0 O 0.6051363399 1.1134535618 1.0099110776 O1 -0.3770620000 2 O1_0 O 0.8433251218 0.9071223140 1.0314033245 O1 -0.3770620000 2 C5_0 C 0.6807739568 1.2346342664 0.7753426635 C3 -0.1201610000 2 H4_0 H 0.5924209511 1.2775165870 0.8849214847 H 0.1201610000 0 H6_0 H 0.8004233800 1.1532211475 0.6774964605 H 0.1201610000 0 H5_0 H 0.6092209300 1.3457583321 0.7398824200 H 0.1201610000 0 H8_1 H 0.8806072219 0.5935000293 0.6391229521 H 0.1201610000 0 C10_1 C 0.8230427977 0.6498887776 0.5788510171 C3 -0.1193350000 2 C9_1 C 0.8019396843 0.7989737206 0.5419868312 C3 -0.4854364000 2 C11_1 C 0.7640889296 0.5849131781 0.5310477195 C3 0.0995224000 2 C0_1 C 0.8489028291 0.8921915280 0.5775983136 C2 0.5043514000 1 C8_1 C 0.7260083070 0.8476234844 0.4639500649 C3 0.4517458000 2 S0_1 S 0.6821400949 0.7073850448 0.4389578793 S2 -0.0456008000 3 C1_1 C 0.7557950869 0.4341116681 0.5497046997 C4 -0.1639421000 3 N2_1 N 0.8845545103 0.9740769624 0.6048131501 N -0.4826460000 1 N0_1 N 0.6872531887 0.9883663485 0.4189502444 N -0.5066723000 2 H1_1 H 0.8775293358 0.3597551585 0.5918143062 H 0.0677642000 0 H2_1 H 0.7657699087 0.3955330651 0.4978351577 H 0.0677642000 0 H3_1 H 0.6172622167 0.4269669560 0.5766871128 H 0.0677642000 0 C2_1 C 0.6485115338 1.0532003773 0.3401882140 C3 0.4659746000 2 H0_1 H 0.7041079408 1.0605590542 0.4469488116 H 0.3325750000 0 C3_1 C 0.6174086105 1.2059619879 0.3082129011 C3 -0.3694294000 2 C7_1 C 0.6394039618 0.9768459701 0.2865462321 C3 -0.1393062000 2 N1_1 N 0.6351398202 1.2944627377 0.3554798391 N 0.6580224000 2 C4_1 C 0.5724041780 1.2749570976 0.2275310485 C3 -0.0094750000 2 C6_1 C 0.5998516347 1.0463447399 0.2070830633 C3 -0.1201610000 2 H7_1 H 0.6672669506 0.8604217345 0.3075011080 H 0.1201610000 0 O0_1 O 0.6789609170 1.2376625384 0.4284045673 O1 -0.3770620000 2 O1_1 O 0.6086152859 1.4263502638 0.3241014900 O1 -0.3770620000 2 C5_1 C 0.5631181289 1.1964180149 0.1770436874 C3 -0.1201610000 2 H4_1 H 0.5456950731 1.3912509693 0.2055710633 H 0.1201610000 0 H6_1 H 0.5979120691 0.9836653302 0.1670236139 H 0.1201610000 0 H5_1 H 0.5296605787 1.2504589511 0.1146294772 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_52 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4318294429 _cell_length_b 8.1503477715 _cell_length_c 11.4788735936 _cell_angle_alpha 75.5082447121 _cell_angle_beta 69.3766249942 _cell_angle_gamma 66.6035762650 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2641294274 0.4657947771 0.7546015701 S2 -0.0456008000 3 C8_0 C 0.2811718390 0.6792663036 0.7099901609 C3 0.4517458000 2 C11_0 C 0.2857418857 0.4505787012 0.9033869611 C3 0.0995224000 2 N0_0 N 0.2811872880 0.7822143011 0.5955233070 N -0.5066723000 2 C9_0 C 0.2994009497 0.7372830361 0.8093602818 C3 -0.4854364000 2 C1_0 C 0.2865003843 0.2855167210 0.9959485117 C4 -0.1639421000 3 C10_0 C 0.3024626051 0.6051110103 0.9178266763 C3 -0.1193350000 2 C2_0 C 0.2490263592 0.7590361928 0.4911678037 C3 0.4659746000 2 H0_0 H 0.3002854799 0.9051964941 0.5840798070 H 0.3325750000 0 C0_0 C 0.3064692128 0.9094462570 0.8027071342 C2 0.5043514000 1 H1_0 H 0.4173746354 0.1671038745 0.9615013266 H 0.0677642000 0 H2_0 H 0.1476050695 0.2532638768 1.0154445153 H 0.0677642000 0 H3_0 H 0.2940807515 0.3063760553 1.0845489994 H 0.0677642000 0 H8_0 H 0.3181254529 0.6249722636 1.0035324429 H 0.1201610000 0 C3_0 C 0.2265903111 0.9031396205 0.3896736804 C3 -0.3694294000 2 C7_0 C 0.2320414563 0.5986464730 0.4774312936 C3 -0.1393062000 2 N2_0 N 0.3085172152 1.0543418141 0.7967398728 N -0.4826460000 1 N1_0 N 0.2390117729 1.0737413021 0.3908497221 N 0.6580224000 2 C4_0 C 0.1850246641 0.8843582185 0.2842317341 C3 -0.0094750000 2 C6_0 C 0.1917136263 0.5827456828 0.3727008733 C3 -0.1201610000 2 H7_0 H 0.2519881571 0.4832265771 0.5497526199 H 0.1201610000 0 O0_0 O 0.2881312208 1.0962563162 0.4792746890 O1 -0.3770620000 2 O1_0 O 0.1997018354 1.1981341929 0.3046879072 O1 -0.3770620000 2 C5_0 C 0.1658280019 0.7265872328 0.2756177302 C3 -0.1201610000 2 H4_0 H 0.1675163943 0.9987871174 0.2109771259 H 0.1201610000 0 H6_0 H 0.1818613769 0.4556243944 0.3660338011 H 0.1201610000 0 H5_0 H 0.1278685175 0.7151634423 0.1953614814 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_53 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 45.7379608091 _cell_length_b 3.8618907880 _cell_length_c 31.5735611221 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.8632999451 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5900926132 0.1524547326 0.7427594610 S2 -0.0456008000 3 C8_0 C -0.5981258196 0.1552812025 0.6951078137 C3 0.4517458000 2 C11_0 C -0.5490882841 -0.0244081064 0.7045059940 C3 0.0995224000 2 N0_0 N -0.6275408092 0.2631160441 0.6975462398 N -0.5066723000 2 C9_0 C -0.5697581438 0.0203883448 0.6510313752 C3 -0.4854364000 2 C1_0 C -0.5263470196 -0.1012704134 0.7238932841 C4 -0.1639421000 3 C10_0 C -0.5422230887 -0.0793624606 0.6572496991 C3 -0.1193350000 2 C2_0 C -0.6571696757 0.4171750099 0.7347927508 C3 0.4659746000 2 H0_0 H -0.6285993838 0.2237743390 0.6658448313 H 0.3325750000 0 C0_0 C -0.5693573796 -0.0105587685 0.6063081506 C2 0.5043514000 1 H1_0 H -0.5192889314 0.1350250761 0.7357400229 H 0.0677642000 0 H2_0 H -0.5025470582 -0.2253021007 0.6942911614 H 0.0677642000 0 H3_0 H -0.5391029917 -0.2733649478 0.7566016391 H 0.0677642000 0 H8_0 H -0.5181756872 -0.1915994956 0.6274781351 H 0.1201610000 0 C3_0 C -0.6845202233 0.4962240689 0.7267288414 C3 -0.3694294000 2 C7_0 C -0.6626495442 0.5068979727 0.7818909753 C3 -0.1393062000 2 N2_0 N -0.5695465670 -0.0341414219 0.5694599533 N -0.4826460000 1 N1_0 N -0.6826117473 0.4177143463 0.6808834824 N 0.6580224000 2 C4_0 C -0.7151779116 0.6524611595 0.7645793692 C3 -0.0094750000 2 C6_0 C -0.6930438619 0.6611679555 0.8186195732 C3 -0.1201610000 2 H7_0 H -0.6427661295 0.4563300693 0.7900731173 H 0.1201610000 0 O0_0 O -0.7072714750 0.4978696334 0.6764362559 O1 -0.3770620000 2 O1_0 O -0.6560927490 0.2664912160 0.6458359048 O1 -0.3770620000 2 C5_0 C -0.7196629941 0.7335211281 0.8102265216 C3 -0.1201610000 2 H4_0 H -0.7352663115 0.7072640405 0.7569956816 H 0.1201610000 0 H6_0 H -0.6959851679 0.7262297403 0.8543198146 H 0.1201610000 0 H5_0 H -0.7437011391 0.8525119800 0.8390090607 H 0.1201610000 0 N2_1 N -0.5759243585 0.2741421753 0.8287267290 N -0.4826460000 1 C0_1 C -0.5736272116 0.3575889212 0.8625217206 C2 0.5043514000 1 C9_1 C -0.5713653862 0.4566035241 0.9035754540 C3 -0.4854364000 2 C8_1 C -0.5989852905 0.6075983930 0.9470055158 C3 0.4517458000 2 C10_1 C -0.5413736844 0.4145338377 0.9062616017 C3 -0.1193350000 2 S0_1 S -0.5872105535 0.6889106216 0.9897590143 S2 -0.0456008000 3 N0_1 N -0.6299584542 0.6825887301 0.9519658368 N -0.5066723000 2 C11_1 C -0.5457161576 0.5285224656 0.9502950263 C3 0.0995224000 2 H8_1 H -0.5175720176 0.2978162057 0.8764728932 H 0.1201610000 0 C2_1 C -0.6597015508 0.8275207803 0.9904267737 C3 0.4659746000 2 H0_1 H -0.6318949411 0.6347347160 0.9212070282 H 0.3325750000 0 C1_1 C -0.5205626435 0.5217742092 0.9666259968 C4 -0.1639421000 3 C3_1 C -0.6876953475 0.9077802691 0.9838469366 C3 -0.3694294000 2 C7_1 C -0.6646828605 0.9054454868 1.0375509489 C3 -0.1393062000 2 H1_1 H -0.4966725034 0.3933579486 0.9380764177 H 0.0677642000 0 H2_1 H -0.5140536348 0.7833073313 0.9727029116 H 0.0677642000 0 H3_1 H -0.5312000396 0.3803365473 1.0020300452 H 0.0677642000 0 N1_1 N -0.6863004356 0.8410395134 0.9380586905 N 0.6580224000 2 C4_1 C -0.7182925995 1.0566381391 1.0228838614 C3 -0.0094750000 2 C6_1 C -0.6949866948 1.0545144160 1.0753807926 C3 -0.1201610000 2 H7_1 H -0.6449171352 0.8420533489 1.0454960795 H 0.1201610000 0 O0_1 O -0.7105123802 0.9406925718 0.9336969757 O1 -0.3770620000 2 O1_1 O -0.6606101088 0.6804830125 0.9029880905 O1 -0.3770620000 2 C5_1 C -0.7220687335 1.1315292235 1.0682631920 C3 -0.1201610000 2 H4_1 H -0.7390770914 1.1083025779 1.0167404585 H 0.1201610000 0 H6_1 H -0.6975380025 1.1095261174 1.1110496988 H 0.1201610000 0 H5_1 H -0.7460062248 1.2467490923 1.0979384761 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_54 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3176594622 _cell_length_b 12.4555408145 _cell_length_c 12.8286598133 _cell_angle_alpha 64.2824998776 _cell_angle_beta 85.7920464745 _cell_angle_gamma 81.0306454926 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1867969094 0.8258736082 0.9842812189 S2 -0.0456008000 3 C8_0 C 0.0671649229 0.7789061951 1.1074090873 C3 0.4517458000 2 C11_0 C 0.1359599630 0.7188472745 0.9443656757 C3 0.0995224000 2 N0_0 N 0.0503631762 0.8246491190 1.1878699132 N -0.5066723000 2 C9_0 C -0.0108554907 0.6830980784 1.1162715597 C3 -0.4854364000 2 C1_0 C 0.2096420287 0.7106111698 0.8381060512 C4 -0.1639421000 3 C10_0 C 0.0291392966 0.6513085172 1.0221301539 C3 -0.1193350000 2 C2_0 C 0.1122556498 0.9184801541 1.1921321485 C3 0.4659746000 2 H0_0 H -0.0217874365 0.7835947329 1.2596221365 H 0.3325750000 0 C0_0 C -0.1085998556 0.6209508236 1.2115233548 C2 0.5043514000 1 H1_0 H 0.1767198662 0.6311831865 0.8327864304 H 0.0677642000 0 H2_0 H 0.3432589835 0.7013946837 0.8395766200 H 0.0677642000 0 H3_0 H 0.1676225528 0.7907797738 0.7590130719 H 0.0677642000 0 H8_0 H -0.0227087771 0.5806569454 1.0136139590 H 0.1201610000 0 C3_0 C 0.0680249559 0.9513136700 1.2856493118 C3 -0.3694294000 2 C7_0 C 0.2176687758 0.9887103912 1.1067944287 C3 -0.1393062000 2 N2_0 N -0.1859346175 0.5670927180 1.2924699779 N -0.4826460000 1 N1_0 N -0.0490123098 0.8949092495 1.3720928679 N 0.6580224000 2 C4_0 C 0.1346793845 1.0439564390 1.2947023494 C3 -0.0094750000 2 C6_0 C 0.2796283922 1.0810232481 1.1160565347 C3 -0.1201610000 2 H7_0 H 0.2521579173 0.9722682077 1.0311015173 H 0.1201610000 0 O0_0 O -0.1073084506 0.9428177895 1.4367085553 O1 -0.3770620000 2 O1_0 O -0.0923027279 0.7981076219 1.3807252558 O1 -0.3770620000 2 C5_0 C 0.2413680864 1.1077808700 1.2112852543 C3 -0.1201610000 2 H4_0 H 0.1005127725 1.0620690511 1.3696675452 H 0.1201610000 0 H6_0 H 0.3598443942 1.1331384215 1.0481316579 H 0.1201610000 0 H5_0 H 0.2952659043 1.1785256447 1.2182711559 H 0.1201610000 0 O0_1 O 0.3580338939 1.0162958168 0.7681231165 O1 -0.3770620000 2 N1_1 N 0.4068577456 1.1114161679 0.7539441559 N 0.6580224000 2 O1_1 O 0.3848025097 1.1503556069 0.8310566341 O1 -0.3770620000 2 C3_1 C 0.4905597353 1.1774191500 0.6489698871 C3 -0.3694294000 2 C2_1 C 0.5625586681 1.2820751693 0.6297961164 C3 0.4659746000 2 C4_1 C 0.5004584250 1.1334514232 0.5642538405 C3 -0.0094750000 2 N0_1 N 0.5520783129 1.3244008304 0.7129066034 N -0.5066723000 2 C7_1 C 0.6424931610 1.3371431102 0.5223647767 C3 -0.1393062000 2 C5_1 C 0.5806117921 1.1892441597 0.4606981935 C3 -0.1201610000 2 H4_1 H 0.4410883991 1.0551550517 0.5831477905 H 0.1201610000 0 C8_1 C 0.6140601921 1.4179646895 0.7173812166 C3 0.4517458000 2 H0_1 H 0.4786023928 1.2775237519 0.7812504522 H 0.3325750000 0 C6_1 C 0.6511515636 1.2918662343 0.4405753857 C3 -0.1201610000 2 H7_1 H 0.6954262810 1.4189949900 0.4997409345 H 0.1201610000 0 H5_1 H 0.5877927807 1.1545007260 0.3956135972 H 0.1201610000 0 S0_1 S 0.7519541126 1.5031302487 0.6215524476 S2 -0.0456008000 3 C9_1 C 0.5794590953 1.4542100602 0.8072053733 C3 -0.4854364000 2 H6_1 H 0.7117688915 1.3398355444 0.3586949573 H 0.1201610000 0 C11_1 C 0.7661725231 1.5843775938 0.7006703891 C3 0.0995224000 2 C0_1 C 0.4747139681 1.4020077794 0.9013967695 C2 0.5043514000 1 C10_1 C 0.6675455267 1.5483958866 0.7962630976 C3 -0.1193350000 2 C1_1 C 0.8764400735 1.6781717313 0.6616576587 C4 -0.1639421000 3 N2_1 N 0.3895374288 1.3610980705 0.9818026330 N -0.4826460000 1 H8_1 H 0.6591444444 1.5852279157 0.8598914276 H 0.1201610000 0 H1_1 H 0.9919453291 1.6495758746 0.6278198376 H 0.0677642000 0 H2_1 H 0.8219301812 1.7632418961 0.5926667602 H 0.0677642000 0 H3_1 H 0.9032191560 1.6951537083 0.7351850990 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_55 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 31.0948753086 _cell_length_b 3.9544990659 _cell_length_c 19.2192578901 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2095699805 0.8215539160 0.5246456463 S2 -0.0456008000 3 C8_0 C 0.1566440911 0.8952723778 0.5020959847 C3 0.4517458000 2 C11_0 C 0.2036882849 1.0118877914 0.6056450425 C3 0.0995224000 2 N0_0 N 0.1360014718 0.7980028346 0.4423265124 N -0.5066723000 2 C9_0 C 0.1354932956 1.0703224589 0.5557291196 C3 -0.4854364000 2 C1_0 C 0.2401914110 1.0309977264 0.6555861935 C4 -0.1639421000 3 C10_0 C 0.1627601220 1.1310646506 0.6141448451 C3 -0.1193350000 2 C2_0 C 0.1494127311 0.6214748584 0.3851520880 C3 0.4659746000 2 H0_0 H 0.1034685642 0.8557396125 0.4388660703 H 0.3325750000 0 C0_0 C 0.0927583852 1.1852205487 0.5501203969 C2 0.5043514000 1 H1_0 H 0.2683957584 1.1528321501 0.6319890761 H 0.0677642000 0 H2_0 H 0.2499187079 0.7779661148 0.6728705335 H 0.0677642000 0 H3_0 H 0.2301636131 1.1752695736 0.7015831600 H 0.0677642000 0 H8_0 H 0.1524140707 1.2616574010 0.6609662501 H 0.1201610000 0 C3_0 C 0.1195775240 0.5495939909 0.3301077592 C3 -0.3694294000 2 C7_0 C 0.1920306543 0.5034517612 0.3761104906 C3 -0.1393062000 2 N2_0 N 0.0576531196 1.2891844444 0.5443714704 N -0.4826460000 1 N1_0 N 0.0760646626 0.6689276572 0.3305327123 N 0.6580224000 2 C4_0 C 0.1325292096 0.3645555337 0.2712487772 C3 -0.0094750000 2 C6_0 C 0.2041552044 0.3234420997 0.3175689758 C3 -0.1201610000 2 H7_0 H 0.2162974825 0.5540236228 0.4154960237 H 0.1201610000 0 O0_0 O 0.0529584184 0.6202492303 0.2783506788 O1 -0.3770620000 2 O1_0 O 0.0619372814 0.8259674377 0.3832320073 O1 -0.3770620000 2 C5_0 C 0.1742771228 0.2508523741 0.2646542677 C3 -0.1201610000 2 H4_0 H 0.1083811449 0.3133320825 0.2316861803 H 0.1201610000 0 H6_0 H 0.2373692202 0.2369712919 0.3129649480 H 0.1201610000 0 H5_0 H 0.1837544387 0.1043543261 0.2191800441 H 0.1201610000 0 O1_1 O 0.3031881150 0.5949178328 0.5660571865 O1 -0.3770620000 2 N1_1 N 0.3256071287 0.5820769924 0.5122272758 N 0.6580224000 2 O0_1 O 0.3117329717 0.4437108746 0.4571855222 O1 -0.3770620000 2 C3_1 C 0.3680937363 0.7220087181 0.5136133340 C3 -0.3694294000 2 C2_1 C 0.3979244133 0.6831397641 0.4572105311 C3 0.4659746000 2 C4_1 C 0.3801522763 0.8911135899 0.5749569716 C3 -0.0094750000 2 N0_1 N 0.3852339835 0.5251888109 0.3973191474 N -0.5066723000 2 C7_1 C 0.4398598014 0.8122864734 0.4678799769 C3 -0.1393062000 2 C5_1 C 0.4211396032 1.0193086433 0.5828563294 C3 -0.1201610000 2 H4_1 H 0.3559239071 0.9177451580 0.6153944709 H 0.1201610000 0 C8_1 C 0.4064982462 0.4557516651 0.3364585816 C3 0.4517458000 2 H0_1 H 0.3531469794 0.4536253841 0.3998857325 H 0.3325750000 0 C6_1 C 0.4511762160 0.9759864205 0.5288450418 C3 -0.1201610000 2 H7_1 H 0.4643142592 0.7830427560 0.4278865268 H 0.1201610000 0 H5_1 H 0.4299764661 1.1523606221 0.6303837775 H 0.1201610000 0 S0_1 S 0.4589644796 0.5567684617 0.3157402470 S2 -0.0456008000 3 C9_1 C 0.3866045759 0.2902446252 0.2803508788 C3 -0.4854364000 2 H6_1 H 0.4839545224 1.0712013393 0.5341870927 H 0.1201610000 0 C11_1 C 0.4545445985 0.3906676543 0.2323274868 C3 0.0995224000 2 C0_1 C 0.3443040652 0.1641235879 0.2840942789 C2 0.5043514000 1 C10_1 C 0.4144818105 0.2576957826 0.2216698984 C3 -0.1193350000 2 C1_1 C 0.4913109156 0.4054834179 0.1827344213 C4 -0.1639421000 3 N2_1 N 0.3094325761 0.0539902717 0.2888815689 N -0.4826460000 1 H8_1 H 0.4051618887 0.1378132469 0.1730752692 H 0.1201610000 0 H1_1 H 0.5204715734 0.2934564592 0.2051898240 H 0.0677642000 0 H2_1 H 0.4988020513 0.6675543631 0.1682827087 H 0.0677642000 0 H3_1 H 0.4827269194 0.2693787111 0.1350019714 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_56 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3165276185 _cell_length_b 11.0036970899 _cell_length_c 13.3425117301 _cell_angle_alpha 102.0474427853 _cell_angle_beta 89.0807811133 _cell_angle_gamma 82.9326667198 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9505351667 0.2795846832 0.1022784052 S2 -0.0456008000 3 C8_0 C 0.8901438709 0.3594236316 0.0078331874 C3 0.4517458000 2 C11_0 C 1.0939649806 0.1743049693 0.0215395860 C3 0.0995224000 2 N0_0 N 0.7764008322 0.4626254165 0.0173043912 N -0.5066723000 2 C9_0 C 0.9814243040 0.3053392380 -0.0836043532 C3 -0.4854364000 2 C1_0 C 1.1935084163 0.0730077668 0.0605004741 C4 -0.1639421000 3 C10_0 C 1.0961143406 0.2009528564 -0.0740186598 C3 -0.1193350000 2 C2_0 C 0.6744971891 0.5276154167 0.0977933664 C3 0.4659746000 2 H0_0 H 0.7613930760 0.5027253376 -0.0464238930 H 0.3325750000 0 C0_0 C 0.9636795600 0.3532049546 -0.1733628370 C2 0.5043514000 1 H1_0 H 1.2518355552 0.1106774766 0.1315286255 H 0.0677642000 0 H2_0 H 1.2893817376 0.0256478025 0.0032249222 H 0.0677642000 0 H3_0 H 1.1204613991 0.0016462968 0.0763086557 H 0.0677642000 0 H8_0 H 1.1772720246 0.1477714560 -0.1369194214 H 0.1201610000 0 C3_0 C 0.5689067585 0.6371649141 0.0870346540 C3 -0.3694294000 2 C7_0 C 0.6663716150 0.4922647732 0.1932881442 C3 -0.1393062000 2 N2_0 N 0.9486909733 0.3952818707 -0.2469111087 N -0.4826460000 1 N1_0 N 0.5634740939 0.6834317312 -0.0061673175 N 0.6580224000 2 C4_0 C 0.4644099411 0.7050498813 0.1688275006 C3 -0.0094750000 2 C6_0 C 0.5619326181 0.5602721798 0.2726395677 C3 -0.1201610000 2 H7_0 H 0.7422680442 0.4098595869 0.2063289710 H 0.1201610000 0 O0_0 O 0.6533354937 0.6251727734 -0.0830802110 O1 -0.3770620000 2 O1_0 O 0.4701938665 0.7801293776 -0.0096366938 O1 -0.3770620000 2 C5_0 C 0.4599885120 0.6674454921 0.2611946290 C3 -0.1201610000 2 H4_0 H 0.3878108449 0.7881731128 0.1575798831 H 0.1201610000 0 H6_0 H 0.5615312838 0.5291341222 0.3449398027 H 0.1201610000 0 H5_0 H 0.3786866784 0.7207393724 0.3240179764 H 0.1201610000 0 H8_1 H 0.9003527893 0.1158997309 0.2253607602 H 0.1201610000 0 C10_1 C 0.8555939570 0.0565161918 0.2723021372 C3 -0.1193350000 2 C9_1 C 0.9587097482 -0.0183013637 0.3267255070 C3 -0.4854364000 2 C11_1 C 0.6946412098 0.0455263381 0.2834110621 C3 0.0995224000 2 C0_1 C 1.1288234597 -0.0257204660 0.3258152383 C2 0.5043514000 1 C8_1 C 0.8717837727 -0.0871461344 0.3813748173 C3 0.4517458000 2 S0_1 S 0.6664708488 -0.0566812249 0.3639535773 S2 -0.0456008000 3 C1_1 C 0.5558124909 0.1031305223 0.2325883046 C4 -0.1639421000 3 N2_1 N 1.2705796216 -0.0329713023 0.3263866404 N -0.4826460000 1 N0_1 N 0.9468476165 -0.1650082545 0.4388953366 N -0.5066723000 2 H1_1 H 0.5055293907 0.0317239763 0.1756716542 H 0.0677642000 0 H2_1 H 0.4562549164 0.1494731102 0.2875121875 H 0.0677642000 0 H3_1 H 0.5959369609 0.1722416992 0.1924946990 H 0.0677642000 0 C2_1 C 0.8894061066 -0.2426635979 0.4949518180 C3 0.4659746000 2 H0_1 H 1.0724624539 -0.1725575377 0.4390905888 H 0.3325750000 0 C3_1 C 0.9993148948 -0.3114879678 0.5512516497 C3 -0.3694294000 2 C7_1 C 0.7239498482 -0.2583209810 0.5025566097 C3 -0.1393062000 2 N1_1 N 1.1706515419 -0.3063720716 0.5488545916 N 0.6580224000 2 C4_1 C 0.9419478071 -0.3888939054 0.6117089420 C3 -0.0094750000 2 C6_1 C 0.6701831889 -0.3355843468 0.5620468838 C3 -0.1201610000 2 H7_1 H 0.6354188394 -0.2087576176 0.4613432716 H 0.1201610000 0 O0_1 O 1.2581218065 -0.3626912469 0.6042828935 O1 -0.3770620000 2 O1_1 O 1.2313536710 -0.2446233372 0.4907501896 O1 -0.3770620000 2 C5_1 C 0.7789982328 -0.4009224329 0.6178851233 C3 -0.1201610000 2 H4_1 H 1.0284748486 -0.4409602640 0.6523691403 H 0.1201610000 0 H6_1 H 0.5409745986 -0.3443662200 0.5653834669 H 0.1201610000 0 H5_1 H 0.7380359425 -0.4613787086 0.6653883178 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_57 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.0718039793 _cell_length_b 8.2608134707 _cell_length_c 13.1145457278 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.3743223429 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6157774377 0.5766201779 -0.9497433543 S2 -0.0456008000 3 C8_0 C -0.6211875368 0.7558415243 -0.8835184410 C3 0.4517458000 2 C11_0 C -0.6864157239 0.5097599784 -0.9194714807 C3 0.0995224000 2 N0_0 N -0.5793818871 0.8802447372 -0.8798327630 N -0.5066723000 2 C9_0 C -0.6768279701 0.7631138756 -0.8402650686 C3 -0.4854364000 2 C1_0 C -0.7101195283 0.3487966495 -0.9563446433 C4 -0.1639421000 3 C10_0 C -0.7135379062 0.6222897814 -0.8618542358 C3 -0.1193350000 2 C2_0 C -0.5169591667 0.8737349438 -0.8720753814 C3 0.4659746000 2 H0_0 H -0.5950928494 0.9978268441 -0.8777317890 H 0.3325750000 0 C0_0 C -0.6928730017 0.8950598372 -0.7799204721 C2 0.5043514000 1 H1_0 H -0.7170163345 0.3447642963 -1.0405283377 H 0.0677642000 0 H2_0 H -0.7537849541 0.3259083424 -0.9253220406 H 0.0677642000 0 H3_0 H -0.6783314916 0.2513021217 -0.9310654352 H 0.0677642000 0 H8_0 H -0.7583217137 0.6043337057 -0.8352861618 H 0.1201610000 0 C3_0 C -0.4814886036 1.0194513361 -0.8677701645 C3 -0.3694294000 2 C7_0 C -0.4846510626 0.7258372875 -0.8661399896 C3 -0.1393062000 2 N2_0 N -0.7054779878 1.0049081621 -0.7294127294 N -0.4826460000 1 N1_0 N -0.5086751952 1.1771549868 -0.8763250420 N 0.6580224000 2 C4_0 C -0.4174954828 1.0132003129 -0.8541646989 C3 -0.0094750000 2 C6_0 C -0.4218246987 0.7227901758 -0.8527115198 C3 -0.1201610000 2 H7_0 H -0.5093250610 0.6115940630 -0.8697643456 H 0.1201610000 0 O0_0 O -0.4753779583 1.2990294953 -0.8750497142 O1 -0.3770620000 2 O1_0 O -0.5661021986 1.1895609516 -0.8854647963 O1 -0.3770620000 2 C5_0 C -0.3875851605 0.8664991985 -0.8456675407 C3 -0.1201610000 2 H4_0 H -0.3929777750 1.1275576485 -0.8500120830 H 0.1201610000 0 H6_0 H -0.3986014159 0.6063872432 -0.8461294123 H 0.1201610000 0 H5_0 H -0.3381897756 0.8615702023 -0.8330052754 H 0.1201610000 0 H1_1 H -0.7187557076 0.8490034647 -1.0779946297 H 0.0677642000 0 C1_1 C -0.7571110272 0.9338048087 -1.0792104861 C4 -0.1639421000 3 C11_1 C -0.8154320487 0.8414116003 -1.0862154671 C3 0.0995224000 2 H2_1 H -0.7551949870 1.0160482985 -1.1447796445 H 0.0677642000 0 H3_1 H -0.7510584876 1.0075128383 -1.0090572004 H 0.0677642000 0 S0_1 S -0.8842560636 0.9432067751 -1.1072310895 S2 -0.0456008000 3 C10_1 C -0.8244254089 0.6783995226 -1.0772192720 C3 -0.1193350000 2 C8_1 C -0.9261718434 0.7675712355 -1.1038209705 C3 0.4517458000 2 C9_1 C -0.8871550338 0.6339084992 -1.0867122042 C3 -0.4854364000 2 H8_1 H -0.7875474671 0.5912350794 -1.0656768575 H 0.1201610000 0 N0_1 N -0.9880048224 0.7516389273 -1.1196497833 N -0.5066723000 2 C0_1 C -0.9090995162 0.4740370032 -1.0860045636 C2 0.5043514000 1 C2_1 C -1.0339247404 0.8626289110 -1.1346199483 C3 0.4659746000 2 H0_1 H -1.0049604910 0.6345219170 -1.1236406690 H 0.3325750000 0 N2_1 N -0.9287472805 0.3422278096 -1.0871987733 N -0.4826460000 1 C3_1 C -1.0959038958 0.8097232711 -1.1545849569 C3 -0.3694294000 2 C7_1 C -1.0238221725 1.0313703158 -1.1310452833 C3 -0.1393062000 2 N1_1 N -1.1122413157 0.6428334969 -1.1616941518 N 0.6580224000 2 C4_1 C -1.1436719353 0.9224439045 -1.1700760748 C3 -0.0094750000 2 C6_1 C -1.0714528895 1.1400072992 -1.1458743955 C3 -0.1201610000 2 H7_1 H -0.9782488717 1.0806138802 -1.1148809358 H 0.1201610000 0 O0_1 O -1.0709505190 0.5358027345 -1.1509440100 O1 -0.3770620000 2 O1_1 O -1.1669895204 0.6034861582 -1.1793933497 O1 -0.3770620000 2 C5_1 C -1.1318500794 1.0863364162 -1.1656440309 C3 -0.1201610000 2 H4_1 H -1.1896928164 0.8766964447 -1.1873917767 H 0.1201610000 0 H6_1 H -1.0617802517 1.2691880812 -1.1421351637 H 0.1201610000 0 H5_1 H -1.1687447853 1.1734595476 -1.1784591651 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_58 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8269616877 _cell_length_b 11.9803064978 _cell_length_c 13.6808732154 _cell_angle_alpha 78.8385704761 _cell_angle_beta 86.4779018741 _cell_angle_gamma 106.8696556218 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7818121163 0.1035766616 0.0843710069 S2 -0.0456008000 3 C8_0 C 0.8361568813 0.0800107009 -0.0325217709 C3 0.4517458000 2 C11_0 C 0.9161252134 0.2524279300 0.0533749626 C3 0.0995224000 2 N0_0 N 0.7765071011 -0.0245291049 -0.0643647724 N -0.5066723000 2 C9_0 C 0.9550822970 0.1855919284 -0.0935863371 C3 -0.4854364000 2 C1_0 C 0.9224464930 0.3301387557 0.1268961785 C4 -0.1639421000 3 C10_0 C 0.9996296841 0.2821861112 -0.0430370766 C3 -0.1193350000 2 C2_0 C 0.6587815308 -0.1339265436 -0.0187455462 C3 0.4659746000 2 H0_0 H 0.8294863716 -0.0250589916 -0.1355779560 H 0.3325750000 0 C0_0 C 1.0161787506 0.1953534837 -0.1948131602 C2 0.5043514000 1 H1_0 H 0.7945478643 0.3491586898 0.1386858302 H 0.0677642000 0 H2_0 H 1.0281915499 0.4158172553 0.0980270711 H 0.0677642000 0 H3_0 H 0.9518350335 0.2896060442 0.2005156329 H 0.0677642000 0 H8_0 H 1.0920210388 0.3700640502 -0.0788424538 H 0.1201610000 0 C3_0 C 0.6283793556 -0.2314616749 -0.0688168242 C3 -0.3694294000 2 C7_0 C 0.5612237982 -0.1578973538 0.0773898216 C3 -0.1393062000 2 N2_0 N 1.0637478771 0.2037856707 -0.2795906756 N -0.4826460000 1 N1_0 N 0.7223471814 -0.2212996444 -0.1649190532 N 0.6580224000 2 C4_0 C 0.5049541005 -0.3439583803 -0.0243933983 C3 -0.0094750000 2 C6_0 C 0.4422589571 -0.2699025193 0.1202223500 C3 -0.1201610000 2 H7_0 H 0.5754563153 -0.0879306663 0.1192471510 H 0.1201610000 0 O0_0 O 0.8308798491 -0.1208361737 -0.2109447336 O1 -0.3770620000 2 O1_0 O 0.6971406740 -0.3108981623 -0.2021448271 O1 -0.3770620000 2 C5_0 C 0.4126210109 -0.3640286668 0.0697726154 C3 -0.1201610000 2 H4_0 H 0.4842632434 -0.4135078405 -0.0671075237 H 0.1201610000 0 H6_0 H 0.3696918291 -0.2831066968 0.1942174870 H 0.1201610000 0 H5_0 H 0.3193880718 -0.4519857902 0.1044222444 H 0.1201610000 0 H6_1 H 0.9030120115 0.0131139677 0.3258311002 H 0.1201610000 0 C6_1 C 0.8293500270 0.0002986059 0.3993367654 C3 -0.1201610000 2 C5_1 C 0.8661407402 0.0934011500 0.4510796474 C3 -0.1201610000 2 C7_1 C 0.7048892673 -0.1097434893 0.4419810502 C3 -0.1393062000 2 C4_1 C 0.7770516537 0.0744821596 0.5459565044 C3 -0.0094750000 2 H5_1 H 0.9681207208 0.1783373749 0.4175588128 H 0.1201610000 0 C2_1 C 0.6090015455 -0.1321218884 0.5380948955 C3 0.4659746000 2 H7_1 H 0.6874822292 -0.1810662645 0.4013508695 H 0.1201610000 0 C3_1 C 0.6475261395 -0.0359861602 0.5897373944 C3 -0.3694294000 2 H4_1 H 0.8054940244 0.1428522951 0.5898690349 H 0.1201610000 0 N0_1 N 0.4860111310 -0.2407536040 0.5815852997 N -0.5066723000 2 N1_1 N 0.5550801550 -0.0456625882 0.6862171189 N 0.6580224000 2 C8_1 C 0.4062361158 -0.3357478160 0.5403662438 C3 0.4517458000 2 H0_1 H 0.4418622372 -0.2452091052 0.6554177862 H 0.3325750000 0 O0_1 O 0.4456979415 -0.1459170166 0.7317271086 O1 -0.3770620000 2 O1_1 O 0.5823907303 0.0440027478 0.7234416572 O1 -0.3770620000 2 S0_1 S 0.3821546697 -0.3298641045 0.4146782482 S2 -0.0456008000 3 C9_1 C 0.3153380709 -0.4510799559 0.5971921905 C3 -0.4854364000 2 C11_1 C 0.2512241448 -0.4791988722 0.4376134321 C3 0.0995224000 2 C0_1 C 0.3121103255 -0.4815905209 0.7022200804 C2 0.5043514000 1 C10_1 C 0.2275952723 -0.5313688538 0.5376688253 C3 -0.1193350000 2 C1_1 C 0.1845088489 -0.5334061444 0.3523561994 C4 -0.1639421000 3 N2_1 N 0.3111706103 -0.5043372043 0.7895094913 N -0.4826460000 1 H8_1 H 0.1519061182 -0.6246156102 0.5699606917 H 0.1201610000 0 H1_1 H 0.1046182005 -0.4844907423 0.3089166691 H 0.0677642000 0 H2_1 H 0.2947432343 -0.5365842703 0.3003129086 H 0.0677642000 0 H3_1 H 0.0977406854 -0.6256170823 0.3817711651 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_59 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 30.4205225060 _cell_length_b 4.6854252551 _cell_length_c 16.6644642587 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8083338914 0.3963694081 0.5783377240 S2 -0.0456008000 3 C8_0 C 0.8614855481 0.3781312117 0.6146885516 C3 0.4517458000 2 C11_0 C 0.8182771198 0.1417634124 0.5044435159 C3 0.0995224000 2 N0_0 N 0.8793488913 0.5290189532 0.6771343883 N -0.5066723000 2 C9_0 C 0.8859580938 0.1782237792 0.5704306616 C3 -0.4854364000 2 C1_0 C 0.7831131717 0.0489925797 0.4478200343 C4 -0.1639421000 3 C10_0 C 0.8608010670 0.0470527021 0.5082196378 C3 -0.1193350000 2 C2_0 C 0.8620259097 0.7268735433 0.7286229001 C3 0.4659746000 2 H0_0 H 0.9124377779 0.4950220696 0.6889718772 H 0.3325750000 0 C0_0 C 0.9299702358 0.1095852325 0.5879082888 C2 0.5043514000 1 H1_0 H 0.7698019972 0.2290635798 0.4133188687 H 0.0677642000 0 H2_0 H 0.7555824192 -0.0520960435 0.4796728179 H 0.0677642000 0 H3_0 H 0.7968356636 -0.1065139351 0.4054750919 H 0.0677642000 0 H8_0 H 0.8741696392 -0.1133087385 0.4677586781 H 0.1201610000 0 C3_0 C 0.8898270235 0.8668054676 0.7860805712 C3 -0.3694294000 2 C7_0 C 0.8171860221 0.8049055833 0.7287338548 C3 -0.1393062000 2 N2_0 N 0.9665143649 0.0510860533 0.6031187817 N -0.4826460000 1 N1_0 N 0.9359004237 0.8050680473 0.7936050840 N 0.6580224000 2 C4_0 C 0.8726723422 1.0737249395 0.8386472679 C3 -0.0094750000 2 C6_0 C 0.8010014370 1.0092013842 0.7808868597 C3 -0.1201610000 2 H7_0 H 0.7941616546 0.7011854450 0.6883099353 H 0.1201610000 0 O0_0 O 0.9526978797 0.6067940068 0.7520991410 O1 -0.3770620000 2 O1_0 O 0.9584650831 0.9463003618 0.8418905166 O1 -0.3770620000 2 C5_0 C 0.8286512261 1.1455823168 0.8365726701 C3 -0.1201610000 2 H4_0 H 0.8953045344 1.1753644969 0.8803555524 H 0.1201610000 0 H6_0 H 0.7662939848 1.0652884270 0.7776347507 H 0.1201610000 0 H5_0 H 0.8155767388 1.3063433748 0.8773232912 H 0.1201610000 0 O0_1 O 0.7096237360 0.4580283641 0.5181896903 O1 -0.3770620000 2 N1_1 N 0.6864910047 0.3048848170 0.5625829014 N 0.6580224000 2 O1_1 O 0.7028842289 0.1008242966 0.6023131868 O1 -0.3770620000 2 C3_1 C 0.6401527813 0.3598367595 0.5677662926 C3 -0.3694294000 2 C2_1 C 0.6119776846 0.2137927465 0.6232917776 C3 0.4659746000 2 C4_1 C 0.6231927630 0.5670204574 0.5150842064 C3 -0.0094750000 2 N0_1 N 0.6290183130 0.0169934441 0.6755678263 N -0.5066723000 2 C7_1 C 0.5668732710 0.2843135329 0.6207539887 C3 -0.1393062000 2 C5_1 C 0.5789195482 0.6321660610 0.5149321638 C3 -0.1201610000 2 H4_1 H 0.6461616215 0.6739411684 0.4750619647 H 0.1201610000 0 C8_1 C 0.6105364468 -0.1263786179 0.7388142083 C3 0.4517458000 2 H0_1 H 0.6621666484 -0.0174890795 0.6648853125 H 0.3325750000 0 C6_1 C 0.5508795809 0.4879888762 0.5682999052 C3 -0.1201610000 2 H7_1 H 0.5433596909 0.1735371024 0.6586904652 H 0.1201610000 0 H5_1 H 0.5658824856 0.7926588454 0.4740891160 H 0.1201610000 0 S0_1 S 0.5577475379 -0.0889975641 0.7757071326 S2 -0.0456008000 3 C9_1 C 0.6339587768 -0.3264068182 0.7848813338 C3 -0.4854364000 2 H6_1 H 0.5159235601 0.5373610838 0.5694701158 H 0.1201610000 0 C11_1 C 0.5664880712 -0.3345075037 0.8522615670 C3 0.0995224000 2 C0_1 C 0.6777653160 -0.4044104772 0.7686114166 C2 0.5043514000 1 C10_1 C 0.6082870091 -0.4422113402 0.8488832475 C3 -0.1193350000 2 C1_1 C 0.5306535203 -0.4060425763 0.9098235817 C4 -0.1639421000 3 N2_1 N 0.7141972989 -0.4699701391 0.7548539109 N -0.4826460000 1 H8_1 H 0.6208033429 -0.6014714938 0.8906224904 H 0.1201610000 0 H1_1 H 0.5184236886 -0.2167004153 0.9416971255 H 0.0677642000 0 H2_1 H 0.5026435380 -0.5052058742 0.8789550565 H 0.0677642000 0 H3_1 H 0.5431246783 -0.5579973842 0.9544468843 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_60 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 44.0059672782 _cell_length_b 3.9387183583 _cell_length_c 31.8652144065 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.7868353257 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0878110184 0.8460878220 -0.3909437783 S2 -0.0456008000 3 C8_0 C -0.0987048089 0.7968273213 -0.4509831355 C3 0.4517458000 2 C11_0 C -0.0466384453 0.6562265201 -0.3682951123 C3 0.0995224000 2 N0_0 N -0.1293445120 0.8963416372 -0.4920382142 N -0.5066723000 2 C9_0 C -0.0711594677 0.6323567253 -0.4530131892 C3 -0.4854364000 2 C1_0 C -0.0221994958 0.6105712463 -0.3147416850 C4 -0.1639421000 3 C10_0 C -0.0418204350 0.5569017788 -0.4056310259 C3 -0.1193350000 2 C2_0 C -0.1586162326 1.0652640517 -0.4981906828 C3 0.4659746000 2 H0_0 H -0.1318416306 0.8392472390 -0.5254881861 H 0.3325750000 0 C0_0 C -0.0730908376 0.5394303795 -0.4969872106 C2 0.5043514000 1 H1_0 H -0.0149161538 0.8540543140 -0.2952135663 H 0.0677642000 0 H2_0 H 0.0020998540 0.4846563574 -0.3082050560 H 0.0677642000 0 H3_0 H -0.0344276894 0.4552153553 -0.2986631913 H 0.0677642000 0 H8_0 H -0.0181467306 0.4271535823 -0.3997925056 H 0.1201610000 0 C3_0 C -0.1875652493 1.1348275223 -0.5464892118 C3 -0.3694294000 2 C7_0 C -0.1622502702 1.1788185215 -0.4588959064 C3 -0.1393062000 2 N2_0 N -0.0748327389 0.4549598853 -0.5334202827 N -0.4826460000 1 N1_0 N -0.1876852692 1.0330272124 -0.5898084084 N 0.6580224000 2 C4_0 C -0.2179005318 1.3043751421 -0.5534768597 C3 -0.0094750000 2 C6_0 C -0.1922268624 1.3491166724 -0.4666074330 C3 -0.1201610000 2 H7_0 H -0.1412617667 1.1345343448 -0.4214134984 H 0.1201610000 0 O0_0 O -0.2137229167 1.1047737429 -0.6305722869 O1 -0.3770620000 2 O1_0 O -0.1614956207 0.8711579342 -0.5860490889 O1 -0.3770620000 2 C5_0 C -0.2203664038 1.4122749218 -0.5141714042 C3 -0.1201610000 2 H4_0 H -0.2395143327 1.3457523031 -0.5905642411 H 0.1201610000 0 H6_0 H -0.1936744471 1.4330339762 -0.4350571757 H 0.1201610000 0 H5_0 H -0.2440761416 1.5439428572 -0.5205204309 H 0.1201610000 0 N2_1 N -0.0715976907 0.0499779662 -0.2827579512 N -0.4826460000 1 C0_1 C -0.0710226936 0.1036469174 -0.2461853071 C2 0.5043514000 1 C9_1 C -0.0705376875 0.1669905256 -0.2023574759 C3 -0.4854364000 2 C8_1 C -0.0984772934 0.3265670107 -0.2007526584 C3 0.4517458000 2 C10_1 C -0.0422685350 0.0728801425 -0.1550091476 C3 -0.1193350000 2 S0_1 S -0.0891281141 0.3507900072 -0.1411037473 S2 -0.0456008000 3 N0_1 N -0.1283646559 0.4380116291 -0.2420167155 N -0.5066723000 2 C11_1 C -0.0481272886 0.1559791388 -0.1180433806 C3 0.0995224000 2 H8_1 H -0.0185424512 -0.0571093177 -0.1489428954 H 0.1201610000 0 C2_1 C -0.1577417459 0.6071430047 -0.2487262275 C3 0.4659746000 2 H0_1 H -0.1300385384 0.3904884684 -0.2751888601 H 0.3325750000 0 C1_1 C -0.0248366375 0.0910718146 -0.0646543557 C4 -0.1639421000 3 C3_1 C -0.1857373870 0.6904455987 -0.2971627372 C3 -0.3694294000 2 C7_1 C -0.1623435531 0.7092812557 -0.2098326733 C3 -0.1393062000 2 H1_1 H -0.0009118413 -0.0428384108 -0.0581290676 H 0.0677642000 0 H2_1 H -0.0167262058 0.3277036177 -0.0434027037 H 0.0677642000 0 H3_1 H -0.0383646287 -0.0646279840 -0.0504942113 H 0.0677642000 0 N1_1 N -0.1844897748 0.6073243137 -0.3401647788 N 0.6580224000 2 C4_1 C -0.2163522100 0.8569442454 -0.3046627825 C3 -0.0094750000 2 C6_1 C -0.1925401162 0.8779374776 -0.2180417896 C3 -0.1201610000 2 H7_1 H -0.1419175468 0.6570004317 -0.1722880044 H 0.1201610000 0 O0_1 O -0.2091729150 0.6995703463 -0.3809721656 O1 -0.3770620000 2 O1_1 O -0.1583938519 0.4410082859 -0.3359592613 O1 -0.3770620000 2 C5_1 C -0.2199967915 0.9499467786 -0.2657258783 C3 -0.1201610000 2 H4_1 H -0.2372634276 0.9080318754 -0.3418773600 H 0.1201610000 0 H6_1 H -0.1948195401 0.9516641935 -0.1867631489 H 0.1201610000 0 H5_1 H -0.2438900622 1.0795274904 -0.2723310334 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_61 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.1965786640 _cell_length_b 3.8684460672 _cell_length_c 15.2001695244 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.6834632365 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6628898809 0.7024204719 -0.2761792077 S2 -0.0456008000 3 C8_0 C -0.6528272083 0.8186074308 -0.3819003913 C3 0.4517458000 2 C11_0 C -0.7041350865 0.8290213520 -0.2915776616 C3 0.0995224000 2 N0_0 N -0.6223045862 0.7959701639 -0.4194388840 N -0.5066723000 2 C9_0 C -0.6808507037 0.9545172802 -0.4271736767 C3 -0.4854364000 2 C1_0 C -0.7280881323 0.7948800415 -0.2190825719 C4 -0.1639421000 3 C10_0 C -0.7096967481 0.9575177559 -0.3745773219 C3 -0.1193350000 2 C2_0 C -0.5920556039 0.6799370625 -0.3876079283 C3 0.4659746000 2 H0_0 H -0.6204242114 0.8962736081 -0.4824694823 H 0.3325750000 0 C0_0 C -0.6796587038 1.0838949716 -0.5135742195 C2 0.5043514000 1 H1_0 H -0.7184207592 0.9220842065 -0.1590142920 H 0.0677642000 0 H2_0 H -0.7327988184 0.5232769957 -0.2024471245 H 0.0677642000 0 H3_0 H -0.7518620265 0.9157548659 -0.2388778746 H 0.0677642000 0 H8_0 H -0.7336901348 1.0566819092 -0.3978513419 H 0.1201610000 0 C3_0 C -0.5630112686 0.7184375940 -0.4395001755 C3 -0.3694294000 2 C7_0 C -0.5874448144 0.5216227926 -0.3043570641 C3 -0.1393062000 2 N2_0 N -0.6781988937 1.1953115131 -0.5850641134 N -0.4826460000 1 N1_0 N -0.5638331783 0.8810001928 -0.5244495832 N 0.6580224000 2 C4_0 C -0.5317358827 0.6053209816 -0.4075380732 C3 -0.0094750000 2 C6_0 C -0.5564383914 0.4081046091 -0.2745803085 C3 -0.1201610000 2 H7_0 H -0.6084529298 0.4842197431 -0.2619224541 H 0.1201610000 0 O0_0 O -0.5912385066 0.9928421087 -0.5566511188 O1 -0.3770620000 2 O1_0 O -0.5374653555 0.9123460525 -0.5648803771 O1 -0.3770620000 2 C5_0 C -0.5282797465 0.4488291783 -0.3261426174 C3 -0.1201610000 2 H4_0 H -0.5103245752 0.6491913139 -0.4480120264 H 0.1201610000 0 H6_0 H -0.5542152676 0.2902161602 -0.2096022812 H 0.1201610000 0 H5_0 H -0.5039409552 0.3578956041 -0.3030157327 H 0.1201610000 0 H8_1 H -0.7696744153 0.5661044517 -0.3638423391 H 0.1201610000 0 C10_1 C -0.7935110008 0.4594771892 -0.3859272487 C3 -0.1193350000 2 C9_1 C -0.8221169524 0.4524516618 -0.3325070860 C3 -0.4854364000 2 C11_1 C -0.7991240153 0.3245739112 -0.4682535149 C3 0.0995224000 2 C0_1 C -0.8233705078 0.5843458921 -0.2463866161 C2 0.5043514000 1 C8_1 C -0.8499092865 0.3046167014 -0.3762378440 C3 0.4517458000 2 S0_1 S -0.8400732495 0.1857832610 -0.4819137588 S2 -0.0456008000 3 C1_1 C -0.7754174956 0.2945505939 -0.5414327150 C4 -0.1639421000 3 N2_1 N -0.8251090889 0.6977747673 -0.1751606230 N -0.4826460000 1 N0_1 N -0.8796427975 0.2586833488 -0.3358432367 N -0.5066723000 2 H1_1 H -0.7704776183 0.0238759959 -0.5585256971 H 0.0677642000 0 H2_1 H -0.7517047401 0.4177115113 -0.5220830838 H 0.0677642000 0 H3_1 H -0.7854412937 0.4217966913 -0.6011161125 H 0.0677642000 0 C2_1 C -0.9092740137 0.1192288488 -0.3651536897 C3 0.4659746000 2 H0_1 H -0.8803855874 0.3257910077 -0.2698238861 H 0.3325750000 0 C3_1 C -0.9356639316 0.0667579647 -0.3049252906 C3 -0.3694294000 2 C7_1 C -0.9156784765 0.0211361927 -0.4535570968 C3 -0.1393062000 2 N1_1 N -0.9331919772 0.1690117012 -0.2141961115 N 0.6580224000 2 C4_1 C -0.9658887004 -0.0845703082 -0.3334687126 C3 -0.0094750000 2 C6_1 C -0.9456779652 -0.1263446436 -0.4802345769 C3 -0.1201610000 2 H7_1 H -0.8973248330 0.0683957013 -0.5033019826 H 0.1201610000 0 O0_1 O -0.9568424770 0.1063112084 -0.1651474041 O1 -0.3770620000 2 O1_1 O -0.9072994026 0.3248635572 -0.1855813526 O1 -0.3770620000 2 C5_1 C -0.9709960743 -0.1826835962 -0.4200773703 C3 -0.1201610000 2 H4_1 H -0.9851651449 -0.1205822096 -0.2856653376 H 0.1201610000 0 H6_1 H -0.9494097914 -0.1967723123 -0.5492128883 H 0.1201610000 0 H5_1 H -0.9946261432 -0.2981693892 -0.4407142791 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_62 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.0305311066 _cell_length_b 12.8730097417 _cell_length_c 8.0102712207 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.9510967736 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0664337052 0.3157730863 -0.0928345695 S2 -0.0456008000 3 C8_0 C -0.1511310172 0.3843766226 0.0124844021 C3 0.4517458000 2 C11_0 C 0.0596969386 0.3377827032 0.0726030477 C3 0.0995224000 2 N0_0 N -0.2692889600 0.3928996643 -0.0414010226 N -0.5066723000 2 C9_0 C -0.0824854360 0.4219609853 0.1715728268 C3 -0.4854364000 2 C1_0 C 0.1727336008 0.2963410673 0.0597817535 C4 -0.1639421000 3 C10_0 C 0.0369173914 0.3950164835 0.2031779067 C3 -0.1193350000 2 C2_0 C -0.3444631808 0.3826666643 -0.2037923614 C3 0.4659746000 2 H0_0 H -0.3125897919 0.4053964471 0.0518011680 H 0.3325750000 0 C0_0 C -0.1276953402 0.4769418691 0.2902561017 C2 0.5043514000 1 H1_0 H 0.2424764221 0.3287114848 0.1654141933 H 0.0677642000 0 H2_0 H 0.1908103082 0.3172422453 -0.0631128157 H 0.0677642000 0 H3_0 H 0.1764345619 0.2111901623 0.0718881781 H 0.0677642000 0 H8_0 H 0.1024045254 0.4185038261 0.3203331951 H 0.1201610000 0 C3_0 C -0.4667998048 0.3775953454 -0.2268638420 C3 -0.3694294000 2 C7_0 C -0.3065130569 0.3789069365 -0.3554346080 C3 -0.1393062000 2 N2_0 N -0.1652425408 0.5211582065 0.3905210717 N -0.4826460000 1 N1_0 N -0.5166362254 0.3819216748 -0.0836408463 N 0.6580224000 2 C4_0 C -0.5441875801 0.3688888713 -0.3934263783 C3 -0.0094750000 2 C6_0 C -0.3840606840 0.3700996809 -0.5180026910 C3 -0.1201610000 2 H7_0 H -0.2150431276 0.3877494887 -0.3458172192 H 0.1201610000 0 O0_0 O -0.4507249145 0.3945367673 0.0688980603 O1 -0.3770620000 2 O1_0 O -0.6228975722 0.3733823361 -0.1105692855 O1 -0.3770620000 2 C5_0 C -0.5036476112 0.3646185540 -0.5387367746 C3 -0.1201610000 2 H4_0 H -0.6361541517 0.3677473227 -0.4030309394 H 0.1201610000 0 H6_0 H -0.3514446594 0.3700940276 -0.6318981431 H 0.1201610000 0 H5_0 H -0.5629966131 0.3592586529 -0.6683861860 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_63 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9423406698 _cell_length_b 15.6470267330 _cell_length_c 19.5750284136 _cell_angle_alpha 102.3828685568 _cell_angle_beta 90.0168872214 _cell_angle_gamma 97.4314222625 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5810009327 0.1038769746 0.8190680842 S2 -0.0456008000 3 C8_0 C 0.6449931663 0.2083534953 0.8014134314 C3 0.4517458000 2 C11_0 C 0.7996528807 0.1387462117 0.8996220773 C3 0.0995224000 2 N0_0 N 0.5418909586 0.2337168220 0.7426995465 N -0.5066723000 2 C9_0 C 0.8325359856 0.2679636140 0.8565701831 C3 -0.4854364000 2 C1_0 C 0.8513562345 0.0763829601 0.9454492690 C4 -0.1639421000 3 C10_0 C 0.9170459952 0.2269913050 0.9116435578 C3 -0.1193350000 2 C2_0 C 0.3470988179 0.1895573821 0.6846320028 C3 0.4659746000 2 H0_0 H 0.6244372384 0.2984690255 0.7393665775 H 0.3325750000 0 C0_0 C 0.9320260118 0.3574787089 0.8558724496 C2 0.5043514000 1 H1_0 H 1.0004739562 0.1127672609 0.9924979191 H 0.0677642000 0 H2_0 H 0.9894725415 0.0226562581 0.9185730862 H 0.0677642000 0 H3_0 H 0.6075776542 0.0455948398 0.9618643238 H 0.0677642000 0 H8_0 H 1.0660307041 0.2620769895 0.9582967978 H 0.1201610000 0 C3_0 C 0.2925114769 0.2337214782 0.6291626634 C3 -0.3694294000 2 C7_0 C 0.1915842712 0.1011297063 0.6756655256 C3 -0.1393062000 2 N2_0 N 1.0169055295 0.4317517325 0.8547990257 N -0.4826460000 1 N1_0 N 0.4383530803 0.3230639702 0.6306939897 N 0.6580224000 2 C4_0 C 0.0954694370 0.1895658485 0.5690570949 C3 -0.0094750000 2 C6_0 C -0.0055359254 0.0594472824 0.6164518028 C3 -0.1201610000 2 H7_0 H 0.2228772264 0.0639313828 0.7156981189 H 0.1201610000 0 O0_0 O 0.3867657868 0.3562905495 0.5796773353 O1 -0.3770620000 2 O1_0 O 0.6187806815 0.3666657891 0.6834565414 O1 -0.3770620000 2 C5_0 C -0.0536869975 0.1032817896 0.5623118220 C3 -0.1201610000 2 H4_0 H 0.0636904734 0.2256138588 0.5283105272 H 0.1201610000 0 H6_0 H -0.1228004214 -0.0084373761 0.6127011825 H 0.1201610000 0 H5_0 H -0.2078721699 0.0706470832 0.5156229140 H 0.1201610000 0 N2_1 N 0.3767169658 -0.0849584704 0.8489892033 N -0.4826460000 1 C0_1 C 0.4744017209 -0.1512158056 0.8534689344 C2 0.5043514000 1 C9_1 C 0.5756929388 -0.2326949693 0.8584374083 C3 -0.4854364000 2 C8_1 C 0.7188827830 -0.2883101146 0.8031734881 C3 0.4517458000 2 C10_1 C 0.5273904531 -0.2703713587 0.9186414679 C3 -0.1193350000 2 S0_1 S 0.7773656058 -0.3862058695 0.8261386830 S2 -0.0456008000 3 N0_1 N 0.8187596501 -0.2631901092 0.7424257541 N -0.5066723000 2 C11_1 C 0.6228692875 -0.3529922080 0.9093965871 C3 0.0995224000 2 H8_1 H 0.4162388741 -0.2375339907 0.9664224608 H 0.1201610000 0 C2_1 C 0.9491292843 -0.3100194943 0.6830141584 C3 0.4659746000 2 H0_1 H 0.8331128988 -0.1967889108 0.7419769272 H 0.3325750000 0 C1_1 C 0.5950999076 -0.4136860748 0.9588874790 C4 -0.1639421000 3 C3_1 C 1.1058314150 -0.2656210441 0.6318449969 C3 -0.3694294000 2 C7_1 C 0.9370070216 -0.4027734175 0.6689494679 C3 -0.1393062000 2 H1_1 H 0.4817972421 -0.3824415145 1.0076159456 H 0.0677642000 0 H2_1 H 0.4319656892 -0.4756567601 0.9360170888 H 0.0677642000 0 H3_1 H 0.8452165716 -0.4309627069 0.9717707114 H 0.0677642000 0 N1_1 N 1.1338114966 -0.1715439251 0.6391148617 N 0.6580224000 2 C4_1 C 1.2435827460 -0.3132766144 0.5714769217 C3 -0.0094750000 2 C6_1 C 1.0735479378 -0.4484269405 0.6090511806 C3 -0.1201610000 2 H7_1 H 0.8065084322 -0.4406342165 0.7040165718 H 0.1201610000 0 O0_1 O 0.9867387710 -0.1262554343 0.6890167550 O1 -0.3770620000 2 O1_1 O 1.3016084383 -0.1365638476 0.5958897569 O1 -0.3770620000 2 C5_1 C 1.2291731943 -0.4038399077 0.5597984954 C3 -0.1201610000 2 H4_1 H 1.3630484718 -0.2769543985 0.5343598091 H 0.1201610000 0 H6_1 H 1.0562995851 -0.5199973680 0.6005068012 H 0.1201610000 0 H5_1 H 1.3368677339 -0.4392771810 0.5125997487 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_64 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9807834583 _cell_length_b 12.1234257757 _cell_length_c 13.6187584007 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.8579330583 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6043960255 0.9211302122 -0.1984504218 S2 -0.0456008000 3 C8_0 C -0.4029349034 0.9733016349 -0.0952934804 C3 0.4517458000 2 C11_0 C -0.6496979028 1.0419654451 -0.2747760420 C3 0.0995224000 2 N0_0 N -0.2862997888 0.9212715844 -0.0010414988 N -0.5066723000 2 C9_0 C -0.3730229747 1.0816121864 -0.1205901573 C3 -0.4854364000 2 C1_0 C -0.8196298443 1.0497937439 -0.3807314539 C4 -0.1639421000 3 C10_0 C -0.5143181447 1.1187464212 -0.2227574992 C3 -0.1193350000 2 C2_0 C -0.2948005688 0.8202851361 0.0417693587 C3 0.4659746000 2 H0_0 H -0.1696317631 0.9648893983 0.0513458343 H 0.3325750000 0 C0_0 C -0.2201898567 1.1455462973 -0.0502688581 C2 0.5043514000 1 H1_0 H -0.8038542834 1.0025557350 -0.4451752871 H 0.0677642000 0 H2_0 H -0.8484835729 1.1360208579 -0.4073627571 H 0.0677642000 0 H3_0 H -0.9426509068 1.0170541010 -0.3739581732 H 0.0677642000 0 H8_0 H -0.5151837788 1.2010363635 -0.2546950581 H 0.1201610000 0 C3_0 C -0.1474498048 0.7854196490 0.1434185540 C3 -0.3694294000 2 C7_0 C -0.4451312161 0.7465947395 -0.0087502362 C3 -0.1393062000 2 N2_0 N -0.0914075386 1.1971276187 0.0088637835 N -0.4826460000 1 N1_0 N 0.0111727205 0.8537241202 0.2044658415 N 0.6580224000 2 C4_0 C -0.1544948916 0.6828486756 0.1893848060 C3 -0.0094750000 2 C6_0 C -0.4506597680 0.6464585848 0.0385685385 C3 -0.1201610000 2 H7_0 H -0.5634128506 0.7686338226 -0.0846492467 H 0.1201610000 0 O0_0 O 0.1444876460 0.8154127433 0.2856507951 O1 -0.3770620000 2 O1_0 O 0.0119020141 0.9530159401 0.1747709169 O1 -0.3770620000 2 C5_0 C -0.3052400951 0.6131981450 0.1379017394 C3 -0.1201610000 2 H4_0 H -0.0409435543 0.6612647754 0.2676512480 H 0.1201610000 0 H6_0 H -0.5726897576 0.5942988456 -0.0031478703 H 0.1201610000 0 H5_0 H -0.3090705420 0.5344390551 0.1753029964 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_65 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2738226807 _cell_length_b 7.6141907633 _cell_length_c 21.6870946187 _cell_angle_alpha 81.9667725342 _cell_angle_beta 76.1188458372 _cell_angle_gamma 61.5817008194 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9335253077 0.5994421063 0.6298232588 S2 -0.0456008000 3 C8_0 C 1.1522145674 0.4010491942 0.6060010509 C3 0.4517458000 2 C11_0 C 0.8989484713 0.4913094141 0.7047469800 C3 0.0995224000 2 N0_0 N 1.2688518885 0.3786387769 0.5477235331 N -0.5066723000 2 C9_0 C 1.1967722249 0.2565031328 0.6554724834 C3 -0.4854364000 2 C1_0 C 0.7246847607 0.5965352263 0.7528766014 C4 -0.1639421000 3 C10_0 C 1.0503460824 0.3102596439 0.7107179046 C3 -0.1193350000 2 C2_0 C 1.2563966577 0.5040201269 0.4952719916 C3 0.4659746000 2 H0_0 H 1.3932219977 0.2466105364 0.5408417390 H 0.3325750000 0 C0_0 C 1.3697346066 0.0824366603 0.6517256419 C2 0.5043514000 1 H1_0 H 0.5985539971 0.6492848849 0.7330391624 H 0.0677642000 0 H2_0 H 0.7200625563 0.7280444119 0.7703439036 H 0.0677642000 0 H3_0 H 0.7192150428 0.4947691238 0.7935779701 H 0.0677642000 0 H8_0 H 1.0584138861 0.2137150116 0.7530281260 H 0.1201610000 0 C3_0 C 1.4117209376 0.4522067659 0.4423396852 C3 -0.3694294000 2 C7_0 C 1.0964907503 0.6887535802 0.4900304807 C3 -0.1393062000 2 N2_0 N 1.5155279453 -0.0598269662 0.6490307291 N -0.4826460000 1 N1_0 N 1.5835022652 0.2705313343 0.4409925743 N 0.6580224000 2 C4_0 C 1.4027120993 0.5824629027 0.3891143390 C3 -0.0094750000 2 C6_0 C 1.0903310787 0.8143522722 0.4368955425 C3 -0.1201610000 2 H7_0 H 0.9730706881 0.7352327054 0.5280212024 H 0.1201610000 0 O0_0 O 1.5961223124 0.1409541011 0.4855264590 O1 -0.3770620000 2 O1_0 O 1.7184748936 0.2435090562 0.3959733646 O1 -0.3770620000 2 C5_0 C 1.2446280305 0.7622086306 0.3860798588 C3 -0.1201610000 2 H4_0 H 1.5235587728 0.5380722163 0.3503053516 H 0.1201610000 0 H6_0 H 0.9626811815 0.9540205713 0.4348803576 H 0.1201610000 0 H5_0 H 1.2422447446 0.8612076319 0.3446166414 H 0.1201610000 0 H5_1 H 0.9637430770 0.9234945582 0.7089878993 H 0.1201610000 0 C5_1 C 0.9966888450 0.8684790408 0.7557320080 C3 -0.1201610000 2 C4_1 C 1.1610447959 0.6979103733 0.7610297099 C3 -0.0094750000 2 C6_1 C 0.8758527805 0.9687877118 0.8109529325 C3 -0.1201610000 2 C3_1 C 1.2096274270 0.6258028414 0.8206267465 C3 -0.3694294000 2 H4_1 H 1.2566162439 0.6177522447 0.7190601934 H 0.1201610000 0 C7_1 C 0.9206473720 0.8998462783 0.8702047252 C3 -0.1393062000 2 H6_1 H 0.7452487448 1.1039272963 0.8076266519 H 0.1201610000 0 N1_1 N 1.3834205612 0.4477545666 0.8208000344 N 0.6580224000 2 C2_1 C 1.0888790096 0.7269477325 0.8777234156 C3 0.4659746000 2 H7_1 H 0.8241199300 0.9850313690 0.9113244302 H 0.1201610000 0 O0_1 O 1.4473634572 0.3896410799 0.8715698307 O1 -0.3770620000 2 O1_1 O 1.4700222792 0.3533059599 0.7708476913 O1 -0.3770620000 2 N0_1 N 1.1381574797 0.6554004820 0.9353986339 N -0.5066723000 2 C8_1 C 1.0417273892 0.7104768922 0.9961884707 C3 0.4517458000 2 H0_1 H 1.2719192902 0.5365397756 0.9305891876 H 0.3325750000 0 S0_1 S 0.8163411698 0.8994958347 1.0183609797 S2 -0.0456008000 3 C9_1 C 1.1169351018 0.6143407746 1.0502191201 C3 -0.4854364000 2 C11_1 C 0.8202478915 0.8532962334 1.0989631313 C3 0.0995224000 2 C0_1 C 1.2979716500 0.4526932505 1.0476096959 C2 0.5043514000 1 C10_1 C 0.9881449226 0.6971963199 1.1079092621 C3 -0.1193350000 2 C1_1 C 0.6552269200 0.9775479426 1.1474247296 C4 -0.1639421000 3 N2_1 N 1.4480512682 0.3177488613 1.0455105451 N -0.4826460000 1 H8_1 H 1.0208347253 0.6397662505 1.1545130810 H 0.1201610000 0 H1_1 H 0.5269963955 0.9765375465 1.1421409494 H 0.0677642000 0 H2_1 H 0.6276564664 1.1343118544 1.1431231422 H 0.0677642000 0 H3_1 H 0.6798437426 0.9196281165 1.1953115984 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_66 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9720202812 _cell_length_b 19.1375410286 _cell_length_c 30.8863579497 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4860977264 0.4092109218 0.8206104953 S2 -0.0456008000 3 C8_0 C 0.3875224782 0.4240302542 0.7668422050 C3 0.4517458000 2 C11_0 C 0.6630935997 0.3278189783 0.8096353434 C3 0.0995224000 2 N0_0 N 0.2212956885 0.4802332215 0.7494495477 N -0.5066723000 2 C9_0 C 0.4934910206 0.3673728167 0.7413731254 C3 -0.4854364000 2 C1_0 C 0.7977443879 0.2830359688 0.8451044884 C4 -0.1639421000 3 C10_0 C 0.6504275615 0.3136597508 0.7662671945 C3 -0.1193350000 2 C2_0 C 0.1074998932 0.5415049701 0.7671921115 C3 0.4659746000 2 H0_0 H 0.1595892212 0.4770273942 0.7168352911 H 0.3325750000 0 C0_0 C 0.4318287673 0.3627406482 0.6966116143 C2 0.5043514000 1 H1_0 H 0.9546839392 0.3127729285 0.8678339221 H 0.0677642000 0 H2_0 H 0.9503350244 0.2408391571 0.8311397857 H 0.0677642000 0 H3_0 H 0.5929536689 0.2591692622 0.8639169546 H 0.0677642000 0 H8_0 H 0.7531948065 0.2663271018 0.7519350683 H 0.1201610000 0 C3_0 C -0.0717576574 0.5908626159 0.7408047568 C3 -0.3694294000 2 C7_0 C 0.1592804577 0.5600801707 0.8109354062 C3 -0.1393062000 2 N2_0 N 0.3719745349 0.3576591725 0.6595974398 N -0.4826460000 1 N1_0 N -0.1566939530 0.5776954931 0.6964007207 N 0.6580224000 2 C4_0 C -0.1797625872 0.6550251467 0.7580266856 C3 -0.0094750000 2 C6_0 C 0.0484239857 0.6233501311 0.8272085590 C3 -0.1201610000 2 H7_0 H 0.2944418533 0.5255859415 0.8328568128 H 0.1201610000 0 O0_0 O -0.0568749039 0.5218421474 0.6784720746 O1 -0.3770620000 2 O1_0 O -0.3293745459 0.6213839757 0.6762065046 O1 -0.3770620000 2 C5_0 C -0.1203299623 0.6717655221 0.8008295433 C3 -0.1201610000 2 H4_0 H -0.3129655423 0.6903699925 0.7364507536 H 0.1201610000 0 H6_0 H 0.0979390451 0.6344634346 0.8611549458 H 0.1201610000 0 H5_0 H -0.2059581430 0.7215156279 0.8139694712 H 0.1201610000 0 O0_1 O 0.3436435566 0.3358940993 0.9253002554 O1 -0.3770620000 2 N1_1 N 0.2034698382 0.3835566823 0.9461823457 N 0.6580224000 2 O1_1 O 0.0271801423 0.4296677073 0.9274901577 O1 -0.3770620000 2 C3_1 C 0.2423697833 0.3855403848 0.9923530611 C3 -0.3694294000 2 C2_1 C 0.1165274294 0.4417596569 1.0184448891 C3 0.4659746000 2 C4_1 C 0.4127899135 0.3289320763 1.0113571196 C3 -0.0094750000 2 N0_1 N -0.0471511344 0.4966378775 0.9993232844 N -0.5066723000 2 C7_1 C 0.1704491026 0.4367951690 1.0635783421 C3 -0.1393062000 2 C5_1 C 0.4592710557 0.3256141684 1.0556096191 C3 -0.1201610000 2 H4_1 H 0.5059065092 0.2882058658 0.9899158533 H 0.1201610000 0 C8_1 C -0.1566607810 0.5594757980 1.0153377581 C3 0.4517458000 2 H0_1 H -0.0730918179 0.4888935981 0.9662135132 H 0.3325750000 0 C6_1 C 0.3358775965 0.3802135266 1.0815918245 C3 -0.1201610000 2 H7_1 H 0.0726372999 0.4768020678 1.0851848253 H 0.1201610000 0 H5_1 H 0.5911386101 0.2813783852 1.0698968419 H 0.1201610000 0 S0_1 S -0.1013431619 0.5919895845 1.0670131294 S2 -0.0456008000 3 C9_1 C -0.3230190996 0.6086060854 0.9892295835 C3 -0.4854364000 2 H6_1 H 0.3684879796 0.3786628079 1.1165530144 H 0.1201610000 0 C11_1 C -0.2921060503 0.6712260036 1.0541649563 C3 0.0995224000 2 C0_1 C -0.4108561320 0.5947024896 0.9459202979 C2 0.5043514000 1 C10_1 C -0.3961730640 0.6717412524 1.0119069659 C3 -0.1193350000 2 C1_1 C -0.3352173610 0.7272538621 1.0872965739 C4 -0.1639421000 3 N2_1 N -0.4856275749 0.5810439487 0.9102079569 N -0.4826460000 1 H8_1 H -0.5278300048 0.7156147135 0.9972610725 H 0.1201610000 0 H1_1 H -0.0929461628 0.7455959283 1.1001262815 H 0.0677642000 0 H2_1 H -0.4844655264 0.7083536572 1.1148893890 H 0.0677642000 0 H3_1 H -0.4656659126 0.7719349094 1.0725845581 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_67 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9299802378 _cell_length_b 19.6870112001 _cell_length_c 15.4853398274 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.5468872652 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1473624105 0.2128715552 0.3938943424 S2 -0.0456008000 3 C8_0 C -0.9062117878 0.2294827228 0.2876475851 C3 0.4517458000 2 C11_0 C -1.2517009220 0.1309730673 0.3666317499 C3 0.0995224000 2 N0_0 N -0.7278812437 0.2878850412 0.2570522619 N -0.5066723000 2 C9_0 C -0.9076499168 0.1726435363 0.2330343460 C3 -0.4854364000 2 C1_0 C -1.4609214615 0.0854086687 0.4358365637 C4 -0.1639421000 3 C10_0 C -1.1084371054 0.1176967978 0.2789712019 C3 -0.1193350000 2 C2_0 C -0.6903867428 0.3482563652 0.2975910173 C3 0.4659746000 2 H0_0 H -0.5854912184 0.2875660220 0.1915730280 H 0.3325750000 0 C0_0 C -0.7054256997 0.1693550949 0.1451281271 C2 0.5043514000 1 H1_0 H -1.6781941295 0.1119598662 0.4802912292 H 0.0677642000 0 H2_0 H -1.2970896583 0.0635875337 0.4775692460 H 0.0677642000 0 H3_0 H -1.5693105753 0.0433100343 0.4042958454 H 0.0677642000 0 H8_0 H -1.1466125009 0.0700026049 0.2470737981 H 0.1201610000 0 C3_0 C -0.4748232903 0.4009295372 0.2489320796 C3 -0.3694294000 2 C7_0 C -0.8557709792 0.3627380718 0.3868527268 C3 -0.1393062000 2 N2_0 N -0.5236865719 0.1663239531 0.0735604251 N -0.4826460000 1 N1_0 N -0.2765766834 0.3922941558 0.1593387459 N 0.6580224000 2 C4_0 C -0.4409515359 0.4639227903 0.2886176437 C3 -0.0094750000 2 C6_0 C -0.8136544193 0.4248033299 0.4247324596 C3 -0.1201610000 2 H7_0 H -1.0230120600 0.3255457882 0.4281441352 H 0.1201610000 0 O0_0 O -0.3003279823 0.3370248388 0.1190764354 O1 -0.3770620000 2 O1_0 O -0.0805357707 0.4391495543 0.1228748057 O1 -0.3770620000 2 C5_0 C -0.6076843635 0.4764186018 0.3758943261 C3 -0.1201610000 2 H4_0 H -0.2762266250 0.5018440313 0.2481205792 H 0.1201610000 0 H6_0 H -0.9445656020 0.4325226208 0.4941232736 H 0.1201610000 0 H5_0 H -0.5759177573 0.5253863350 0.4059008724 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_68 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.8306561040 _cell_length_b 4.1539740244 _cell_length_c 35.9693445652 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.0178735009 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0441044972 0.7510560990 0.8301108021 S2 -0.0456008000 3 C8_0 C 0.0315082846 0.5352548043 0.8676892962 C3 0.4517458000 2 C11_0 C -0.0652307831 0.8047448352 0.7981899130 C3 0.0995224000 2 N0_0 N 0.1027715779 0.4101859500 0.9028543111 N -0.5066723000 2 C9_0 C -0.0554346495 0.5063310659 0.8555348863 C3 -0.4854364000 2 C1_0 C -0.0996259123 0.9786140661 0.7568300364 C4 -0.1639421000 3 C10_0 C -0.1097026932 0.6634388698 0.8160289624 C3 -0.1193350000 2 C2_0 C 0.1241053151 0.4467303199 0.9446804615 C3 0.4659746000 2 H0_0 H 0.1482363247 0.2910635423 0.8983190613 H 0.3325750000 0 C0_0 C -0.0855913281 0.3266978063 0.8789139384 C2 0.5043514000 1 H1_0 H -0.0613613320 1.1928540292 0.7593740877 H 0.0677642000 0 H2_0 H -0.1655296898 1.0570141965 0.7465404970 H 0.0677642000 0 H3_0 H -0.1009828016 0.8238596784 0.7316976277 H 0.0677642000 0 H8_0 H -0.1792918748 0.6678513434 0.8010836805 H 0.1201610000 0 C3_0 C 0.1996822251 0.3026361605 0.9782963308 C3 -0.3694294000 2 C7_0 C 0.0733173146 0.6345334025 0.9568339837 C3 -0.1393062000 2 N2_0 N -0.1097057011 0.1756075699 0.8985352128 N -0.4826460000 1 N1_0 N 0.2555439152 0.1016966743 0.9704101123 N 0.6580224000 2 C4_0 C 0.2213066574 0.3484756565 1.0211311334 C3 -0.0094750000 2 C6_0 C 0.0952220323 0.6720125523 0.9990410711 C3 -0.1201610000 2 H7_0 H 0.0165526147 0.7547915926 0.9323937148 H 0.1201610000 0 O0_0 O 0.3206583384 -0.0176576276 1.0010013534 O1 -0.3770620000 2 O1_0 O 0.2375572346 0.0450763933 0.9323945558 O1 -0.3770620000 2 C5_0 C 0.1695437206 0.5289656135 1.0317044417 C3 -0.1201610000 2 H4_0 H 0.2793709953 0.2328850321 1.0451964251 H 0.1201610000 0 H6_0 H 0.0548717002 0.8186191515 1.0073714783 H 0.1201610000 0 H5_0 H 0.1847978767 0.5626382733 1.0646195470 H 0.1201610000 0 O0_1 O 0.2020809024 0.3120567017 0.8495185911 O1 -0.3770620000 2 N1_1 N 0.2669620038 0.2223089507 0.8479358044 N 0.6580224000 2 O1_1 O 0.2610971562 0.0338072144 0.8189035771 O1 -0.3770620000 2 C3_1 C 0.3500353019 0.3315587578 0.8797197918 C3 -0.3694294000 2 C2_1 C 0.4275923767 0.2400217111 0.8797342526 C3 0.4659746000 2 C4_1 C 0.3523021080 0.5296601910 0.9118490588 C3 -0.0094750000 2 N0_1 N 0.4235080474 0.0521356227 0.8474651824 N -0.5066723000 2 C7_1 C 0.5051805022 0.3522999726 0.9138783197 C3 -0.1393062000 2 C5_1 C 0.4294434288 0.6372209231 0.9446126745 C3 -0.1201610000 2 H4_1 H 0.2921047771 0.5989799248 0.9102870013 H 0.1201610000 0 C8_1 C 0.4847690397 -0.0601024012 0.8383205670 C3 0.4517458000 2 H0_1 H 0.3601639827 -0.0066046145 0.8261081312 H 0.3325750000 0 C6_1 C 0.5060736690 0.5451746963 0.9455045894 C3 -0.1201610000 2 H7_1 H 0.5661275165 0.2846126665 0.9161484068 H 0.1201610000 0 H5_1 H 0.4295828469 0.7922799396 0.9690673279 H 0.1201610000 0 S0_1 S 0.5948418137 -0.0155563861 0.8681471972 S2 -0.0456008000 3 C9_1 C 0.4644224421 -0.2369184918 0.8013137624 C3 -0.4854364000 2 H6_1 H 0.5675951233 0.6275952700 0.9710520481 H 0.1201610000 0 C11_1 C 0.6140999161 -0.2272747896 0.8318390463 C3 0.0995224000 2 C0_1 C 0.3794339350 -0.3161287715 0.7711760793 C2 0.5043514000 1 C10_1 C 0.5386267318 -0.3284006310 0.7983366807 C3 -0.1193350000 2 C1_1 C 0.7032103965 -0.2867545390 0.8400924573 C4 -0.1639421000 3 N2_1 N 0.3083844472 -0.3810485390 0.7465134504 N -0.4826460000 1 H8_1 H 0.5353280185 -0.4694155410 0.7721142979 H 0.1201610000 0 H1_1 H 0.7392216603 -0.0634209098 0.8439666436 H 0.0677642000 0 H2_1 H 0.7403200273 -0.4301996876 0.8690240720 H 0.0677642000 0 H3_1 H 0.7007721432 -0.4208295789 0.8132554691 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_69 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9296040285 _cell_length_b 18.1826968068 _cell_length_c 16.3090614522 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.8120405154 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6866766428 0.0807782173 0.5823090357 S2 -0.0456008000 3 C8_0 C -0.7947213978 0.1361079549 0.6645329625 C3 0.4517458000 2 C11_0 C -0.8575709015 0.1415889783 0.5109490392 C3 0.0995224000 2 N0_0 N -0.7158363532 0.1255743424 0.7455085885 N -0.5066723000 2 C9_0 C -0.9650111185 0.1990779927 0.6363955555 C3 -0.4854364000 2 C1_0 C -0.8351297328 0.1249059099 0.4215941068 C4 -0.1639421000 3 C10_0 C -0.9957813472 0.2014914072 0.5491913401 C3 -0.1193350000 2 C2_0 C -0.5553830269 0.0691102560 0.7851809965 C3 0.4659746000 2 H0_0 H -0.7603928678 0.1694729026 0.7847987951 H 0.3325750000 0 C0_0 C -1.0929908872 0.2520372363 0.6915783982 C2 0.5043514000 1 H1_0 H -0.9210085171 0.0686760025 0.4077008724 H 0.0677642000 0 H2_0 H -0.5732559572 0.1307779962 0.3984585633 H 0.0677642000 0 H3_0 H -0.9925793675 0.1636244443 0.3868203649 H 0.0677642000 0 H8_0 H -1.1192684024 0.2464324971 0.5167907230 H 0.1201610000 0 C3_0 C -0.4537217737 0.0772199017 0.8690155652 C3 -0.3694294000 2 C7_0 C -0.4824795857 0.0009271575 0.7475779865 C3 -0.1393062000 2 N2_0 N -1.1997449223 0.2934040749 0.7403974580 N -0.4826460000 1 N1_0 N -0.5179030627 0.1427119200 0.9155773165 N 0.6580224000 2 C4_0 C -0.2860820443 0.0198255056 0.9100264519 C3 -0.0094750000 2 C6_0 C -0.3195651119 -0.0550997865 0.7893300098 C3 -0.1201610000 2 H7_0 H -0.5668474389 -0.0090705375 0.6851683759 H 0.1201610000 0 O0_0 O -0.6929465975 0.1937428044 0.8839827095 O1 -0.3770620000 2 O1_0 O -0.4020209231 0.1478389233 0.9865336561 O1 -0.3770620000 2 C5_0 C -0.2179657313 -0.0460367726 0.8712130302 C3 -0.1201610000 2 H4_0 H -0.2173365867 0.0295167087 0.9735960331 H 0.1201610000 0 H6_0 H -0.2738110772 -0.1072905015 0.7585002871 H 0.1201610000 0 H5_0 H -0.0898680776 -0.0903970369 0.9036406231 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_70 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5454657877 _cell_length_b 10.7265602384 _cell_length_c 13.5525495497 _cell_angle_alpha 96.3042989204 _cell_angle_beta 93.7919956124 _cell_angle_gamma 107.0573530193 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1571315366 0.3961289250 0.0856319085 S2 -0.0456008000 3 C8_0 C 0.3381624048 0.3642585257 0.1205521844 C3 0.4517458000 2 C11_0 C 0.0416800251 0.2311493571 0.0735932338 C3 0.0995224000 2 N0_0 N 0.4926555451 0.4529672573 0.1384984657 N -0.5066723000 2 C9_0 C 0.3071836720 0.2292115831 0.1256962930 C3 -0.4854364000 2 C1_0 C -0.1378479893 0.1905223222 0.0405623582 C4 -0.1639421000 3 C10_0 C 0.1382962520 0.1554585692 0.0982873401 C3 -0.1193350000 2 C2_0 C 0.5469879221 0.5872951776 0.1434103775 C3 0.4659746000 2 H0_0 H 0.5903504737 0.4149128862 0.1473321866 H 0.3325750000 0 C0_0 C 0.4304940406 0.1755452567 0.1577503125 C2 0.5043514000 1 H1_0 H -0.1869407539 0.0827854873 0.0297884746 H 0.0677642000 0 H2_0 H -0.1612131878 0.2259167021 -0.0303778625 H 0.0677642000 0 H3_0 H -0.2065502663 0.2288399749 0.0957244877 H 0.0677642000 0 H8_0 H 0.0912507646 0.0498615627 0.0993880590 H 0.1201610000 0 C3_0 C 0.7202055480 0.6559533310 0.1537626350 C3 -0.3694294000 2 C7_0 C 0.4394028272 0.6651614880 0.1392776039 C3 -0.1393062000 2 N2_0 N 0.5341132774 0.1326661311 0.1859213278 N -0.4826460000 1 N1_0 N 0.8431429129 0.5895531076 0.1571082175 N 0.6580224000 2 C4_0 C 0.7778530511 0.7938891007 0.1609664395 C3 -0.0094750000 2 C6_0 C 0.4992665783 0.8008038120 0.1454271232 C3 -0.1201610000 2 H7_0 H 0.3069784317 0.6192260442 0.1343333153 H 0.1201610000 0 O0_0 O 0.7986233698 0.4651638190 0.1537327143 O1 -0.3770620000 2 O1_0 O 0.9914324390 0.6540771688 0.1623091075 O1 -0.3770620000 2 C5_0 C 0.6689920034 0.8665181127 0.1569623827 C3 -0.1201610000 2 H4_0 H 0.9102085254 0.8409521484 0.1719470275 H 0.1201610000 0 H6_0 H 0.4129881393 0.8580144041 0.1433675714 H 0.1201610000 0 H5_0 H 0.7122550069 0.9734786234 0.1648206171 H 0.1201610000 0 C7_1 C 0.2290984874 0.4356820756 0.3667393052 C3 -0.1393062000 2 C2_1 C 0.1182051645 0.5108738708 0.3738906024 C3 0.4659746000 2 C6_1 C 0.1733445970 0.2996660802 0.3501640187 C3 -0.1201610000 2 H7_1 H 0.3608473542 0.4845568040 0.3715259804 H 0.1201610000 0 N0_1 N 0.1683775424 0.6456769480 0.3845352829 N -0.5066723000 2 C3_1 C -0.0534243493 0.4388495352 0.3679117416 C3 -0.3694294000 2 C5_1 C 0.0043779699 0.2306935957 0.3396429187 C3 -0.1201610000 2 H6_1 H 0.2627078571 0.2454442976 0.3431996511 H 0.1201610000 0 C8_1 C 0.3227314054 0.7347657338 0.3907315666 C3 0.4517458000 2 H0_1 H 0.0687936232 0.6819519011 0.3809233224 H 0.3325750000 0 N1_1 N -0.1793494190 0.5021279996 0.3767042560 N 0.6580224000 2 C4_1 C -0.1072234566 0.3005613891 0.3497862691 C3 -0.0094750000 2 H5_1 H -0.0361325199 0.1239667164 0.3223604274 H 0.1201610000 0 S0_1 S 0.5056969940 0.7097376413 0.4316066856 S2 -0.0456008000 3 C9_1 C 0.3526589321 0.8639969489 0.3685658475 C3 -0.4854364000 2 O0_1 O -0.3250029315 0.4342385455 0.3775019556 O1 -0.3770620000 2 O1_1 O -0.1397914167 0.6267163425 0.3835837701 O1 -0.3770620000 2 H4_1 H -0.2392261661 0.2517742986 0.3411414337 H 0.1201610000 0 C11_1 C 0.6211942166 0.8687048018 0.4191532752 C3 0.0995224000 2 C0_1 C 0.2309818686 0.9143574587 0.3289207938 C2 0.5043514000 1 C10_1 C 0.5227102893 0.9385899163 0.3858333657 C3 -0.1193350000 2 C1_1 C 0.8036205535 0.9114358130 0.4401160646 C4 -0.1639421000 3 N2_1 N 0.1334129518 0.9594407980 0.2951614563 N -0.4826460000 1 H8_1 H 0.5682978551 1.0399003502 0.3710788849 H 0.1201610000 0 H1_1 H 0.8623308237 0.8826137350 0.3752844897 H 0.0677642000 0 H2_1 H 0.8444842808 0.8690722170 0.5033247772 H 0.0677642000 0 H3_1 H 0.8491423906 1.0189269647 0.4578294612 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_71 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.5401084737 _cell_length_b 5.4700004982 _cell_length_c 27.8132592800 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.0277407453 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1917236749 0.7471555565 -0.3411293361 S2 -0.0456008000 3 C8_0 C 0.3020122291 0.7750752240 -0.3484339835 C3 0.4517458000 2 C11_0 C 0.1846816060 1.0023212597 -0.3039082156 C3 0.0995224000 2 N0_0 N 0.3551582659 0.6323264009 -0.3764089434 N -0.5066723000 2 C9_0 C 0.3319781177 0.9760332025 -0.3220917295 C3 -0.4854364000 2 C1_0 C 0.1000450897 1.0842673959 -0.2837937698 C4 -0.1639421000 3 C10_0 C 0.2642512033 1.1027934461 -0.2972581770 C3 -0.1193350000 2 C2_0 C 0.3389900707 0.4404101213 -0.4066526680 C3 0.4659746000 2 H0_0 H 0.4196154454 0.6817123888 -0.3782085664 H 0.3325750000 0 C0_0 C 0.4188012390 1.0496468501 -0.3226361381 C2 0.5043514000 1 H1_0 H 0.0737990777 0.9533073926 -0.2573920480 H 0.0677642000 0 H2_0 H 0.0522771433 1.1042553307 -0.3121098887 H 0.0677642000 0 H3_0 H 0.1076876931 1.2621041000 -0.2662088773 H 0.0677642000 0 H8_0 H 0.2746089162 1.2646079250 -0.2753431290 H 0.1201610000 0 C3_0 C 0.4081993676 0.3323323914 -0.4341254064 C3 -0.3694294000 2 C7_0 C 0.2564431513 0.3366624344 -0.4121841392 C3 -0.1393062000 2 N2_0 N 0.4910833148 1.1108567120 -0.3237954352 N -0.4826460000 1 N1_0 N 0.4944071667 0.4259702417 -0.4340570505 N 0.6580224000 2 C4_0 C 0.3936491691 0.1260993668 -0.4629142064 C3 -0.0094750000 2 C6_0 C 0.2434743489 0.1340552671 -0.4410337256 C3 -0.1201610000 2 H7_0 H 0.2011410441 0.4130203628 -0.3930601136 H 0.1201610000 0 O0_0 O 0.5122636433 0.6069159294 -0.4075381131 O1 -0.3770620000 2 O1_0 O 0.5505272617 0.3289816675 -0.4603660153 O1 -0.3770620000 2 C5_0 C 0.3126146994 0.0254280200 -0.4661840964 C3 -0.1201610000 2 H4_0 H 0.4476510213 0.0472792180 -0.4826286631 H 0.1201610000 0 H6_0 H 0.1785848014 0.0602028660 -0.4438788667 H 0.1201610000 0 H5_0 H 0.3033367700 -0.1347655979 -0.4886836224 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_72 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 23.3903572313 _cell_length_b 3.8964563571 _cell_length_c 30.2610645637 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.7145658607 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8221431522 0.7432236770 0.5060657718 S2 -0.0456008000 3 C8_0 C -0.8017331616 0.6040931306 0.5503715580 C3 0.4517458000 2 C11_0 C -0.9052483090 0.6207709346 0.5450574596 C3 0.0995224000 2 N0_0 N -0.7407054054 0.6246073010 0.5463048805 N -0.5066723000 2 C9_0 C -0.8580023131 0.4606369927 0.5937264497 C3 -0.4854364000 2 C1_0 C -0.9535895265 0.6728111709 0.5275795381 C4 -0.1639421000 3 C10_0 C -0.9163411902 0.4754089690 0.5900036162 C3 -0.1193350000 2 C2_0 C -0.6804524304 0.7544146383 0.5085126225 C3 0.4659746000 2 H0_0 H -0.7378012113 0.5301712131 0.5771465819 H 0.3325750000 0 C0_0 C -0.8551240171 0.3092771001 0.6347587169 C2 0.5043514000 1 H1_0 H -0.9354381054 0.5502816087 0.4898859316 H 0.0677642000 0 H2_0 H -0.9612203042 0.9459551809 0.5231971891 H 0.0677642000 0 H3_0 H -1.0020866570 0.5593973452 0.5558427553 H 0.0677642000 0 H8_0 H -0.9648055134 0.3769257018 0.6196908517 H 0.1201610000 0 C3_0 C -0.6240907941 0.7494134484 0.5152907680 C3 -0.3694294000 2 C7_0 C -0.6698773448 0.8966872511 0.4619123391 C3 -0.1393062000 2 N2_0 N -0.8517522793 0.1782959385 0.6682096322 N -0.4826460000 1 N1_0 N -0.6271814773 0.6068225692 0.5601637912 N 0.6580224000 2 C4_0 C -0.5619849121 0.8819790832 0.4769648673 C3 -0.0094750000 2 C6_0 C -0.6085375596 1.0311372758 0.4250487716 C3 -0.1201610000 2 H7_0 H -0.7099187004 0.8993623018 0.4537035747 H 0.1201610000 0 O0_0 O -0.6809464508 0.4677225478 0.5950743937 O1 -0.3770620000 2 O1_0 O -0.5766479139 0.6197238709 0.5640467061 O1 -0.3770620000 2 C5_0 C -0.5540369049 1.0263013749 0.4324587835 C3 -0.1201610000 2 H4_0 H -0.5201408263 0.8627750320 0.4828844737 H 0.1201610000 0 H6_0 H -0.6030821753 1.1389391571 0.3898311271 H 0.1201610000 0 H5_0 H -0.5056662378 1.1311289960 0.4036100717 H 0.1201610000 0 N2_1 N -0.8508219337 1.1554692413 0.4220303145 N -0.4826460000 1 C0_1 C -0.8540182208 1.0464444023 0.3872789927 C2 0.5043514000 1 C9_1 C -0.8569499368 0.9221294543 0.3448133115 C3 -0.4854364000 2 C8_1 C -0.8028378897 0.7589758784 0.3022056583 C3 0.4517458000 2 C10_1 C -0.9136173988 0.9558729958 0.3391617050 C3 -0.1193350000 2 S0_1 S -0.8231297013 0.6598838281 0.2563057147 S2 -0.0456008000 3 N0_1 N -0.7440160697 0.6898858765 0.3001605555 N -0.5066723000 2 C11_1 C -0.9035027911 0.8255643535 0.2936512184 C3 0.0995224000 2 H8_1 H -0.9599567295 1.0793126390 0.3678845347 H 0.1201610000 0 C2_1 C -0.6861135409 0.5332071752 0.2635360598 C3 0.4659746000 2 H0_1 H -0.7414342159 0.7603157006 0.3321609977 H 0.3325750000 0 C1_1 C -0.9510287358 0.8168925664 0.2747840992 C4 -0.1639421000 3 C3_1 C -0.6324179226 0.4833599400 0.2728502599 C3 -0.3694294000 2 C7_1 C -0.6753964740 0.4140880277 0.2156795959 C3 -0.1393062000 2 H1_1 H -0.9642147019 0.5529074751 0.2707997142 H 0.0677642000 0 H2_1 H -0.9971684307 0.9535704558 0.3021379046 H 0.0677642000 0 H3_1 H -0.9292537348 0.9393470029 0.2367065085 H 0.0677642000 0 N1_1 N -0.6353824865 0.6004020944 0.3189791272 N 0.6580224000 2 C4_1 C -0.5727876701 0.3213978689 0.2358369798 C3 -0.0094750000 2 C6_1 C -0.6162447896 0.2554865220 0.1797149337 C3 -0.1201610000 2 H7_1 H -0.7137867698 0.4478374953 0.2060217843 H 0.1201610000 0 O0_1 O -0.6870153317 0.7579428792 0.3532124235 O1 -0.3770620000 2 O1_1 O -0.5866671502 0.5481217757 0.3243128406 O1 -0.3770620000 2 C5_1 C -0.5643683829 0.2074778743 0.1896375541 C3 -0.1201610000 2 H4_1 H -0.5334350592 0.2895290871 0.2445018751 H 0.1201610000 0 H6_1 H -0.6104396620 0.1678938431 0.1433590299 H 0.1201610000 0 H5_1 H -0.5177079312 0.0839655727 0.1614412500 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_73 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.2988229638 _cell_length_b 3.8692640793 _cell_length_c 30.9096282690 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.4472426581 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8244754869 0.4050662948 0.5737300998 S2 -0.0456008000 3 C8_0 C -0.8032308353 0.5151551347 0.5245452447 C3 0.4517458000 2 C11_0 C -0.9068890589 0.5559524313 0.5554569445 C3 0.0995224000 2 N0_0 N -0.7431071698 0.4511965193 0.5130445569 N -0.5066723000 2 C9_0 C -0.8585370518 0.6710854241 0.4952495521 C3 -0.4854364000 2 C1_0 C -0.9557598921 0.5335496583 0.5846278509 C4 -0.1639421000 3 C10_0 C -0.9168984897 0.6900933538 0.5134954968 C3 -0.1193350000 2 C2_0 C -0.6842626050 0.3012169411 0.5361761201 C3 0.4659746000 2 H0_0 H -0.7410779756 0.5048052353 0.4804970447 H 0.3325750000 0 C0_0 C -0.8557645951 0.7943453104 0.4528865839 C2 0.5043514000 1 H1_0 H -0.9664981958 0.2644584120 0.5920494385 H 0.0677642000 0 H2_0 H -1.0036879621 0.6575140163 0.5681976397 H 0.0677642000 0 H3_0 H -0.9354253255 0.6630061488 0.6165551565 H 0.0677642000 0 H8_0 H -0.9647504857 0.8002021010 0.4956013475 H 0.1201610000 0 C3_0 C -0.6314232981 0.2200156365 0.5140130847 C3 -0.3694294000 2 C7_0 C -0.6720180841 0.2196792658 0.5819229927 C3 -0.1393062000 2 N2_0 N -0.8528897766 0.8996444780 0.4178223700 N -0.4826460000 1 N1_0 N -0.6358108893 0.3008184634 0.4680752300 N 0.6580224000 2 C4_0 C -0.5715225905 0.0596354411 0.5372250727 C3 -0.0094750000 2 C6_0 C -0.6123678259 0.0637753053 0.6041330558 C3 -0.1201610000 2 H7_0 H -0.7087267718 0.2884159545 0.6010734975 H 0.1201610000 0 O0_0 O -0.6869016033 0.4645340456 0.4462587194 O1 -0.3770620000 2 O1_0 O -0.5889294865 0.2118629420 0.4505381486 O1 -0.3770620000 2 C5_0 C -0.5616511009 -0.0190890744 0.5817820685 C3 -0.1201610000 2 H4_0 H -0.5328027566 -0.0002029684 0.5193964259 H 0.1201610000 0 H6_0 H -0.6051651473 0.0086960468 0.6394884196 H 0.1201610000 0 H5_0 H -0.5145381336 -0.1408638678 0.5990047743 H 0.1201610000 0 N2_1 N -0.8541816667 0.0203452492 0.6620175176 N -0.4826460000 1 C0_1 C -0.8571827281 0.0926291645 0.6983211513 C2 0.5043514000 1 C9_1 C -0.8591484754 0.1765514483 0.7422852984 C3 -0.4854364000 2 C8_1 C -0.8038730076 0.3245104488 0.7725191366 C3 0.4517458000 2 C10_1 C -0.9153618957 0.1141289086 0.7616506711 C3 -0.1193350000 2 S0_1 S -0.8227151116 0.3784411526 0.8238400332 S2 -0.0456008000 3 N0_1 N -0.7447610944 0.4072846448 0.7606530942 N -0.5066723000 2 C11_1 C -0.9038955130 0.2098208151 0.8053839965 C3 0.0995224000 2 H8_1 H -0.9624426826 -0.0035735700 0.7436221604 H 0.1201610000 0 C2_1 C -0.6857440111 0.5559847196 0.7836200756 C3 0.4659746000 2 H0_1 H -0.7423559792 0.3495333768 0.7282404511 H 0.3325750000 0 C1_1 C -0.9505587963 0.1751263370 0.8359227487 C4 -0.1639421000 3 C3_1 C -0.6312060078 0.6113623529 0.7619680835 C3 -0.3694294000 2 C7_1 C -0.6747632601 0.6622354095 0.8284788860 C3 -0.1393062000 2 H1_1 H -0.9637316862 0.4267269728 0.8480359660 H 0.0677642000 0 H2_1 H -0.9274421865 0.0207177121 0.8653748524 H 0.0677642000 0 H3_1 H -0.9974590156 0.0476686774 0.8182505038 H 0.0677642000 0 N1_1 N -0.6348231470 0.5121211762 0.7167481126 N 0.6580224000 2 C4_1 C -0.5701612537 0.7625813640 0.7850282354 C3 -0.0094750000 2 C6_1 C -0.6142403715 0.8110917019 0.8505460512 C3 -0.1201610000 2 H7_1 H -0.7141527673 0.6276304912 0.8466516725 H 0.1201610000 0 O0_1 O -0.6874849443 0.3617307963 0.6946600298 O1 -0.3770620000 2 O1_1 O -0.5856929260 0.5730314581 0.6999701332 O1 -0.3770620000 2 C5_1 C -0.5613134376 0.8612329635 0.8288856659 C3 -0.1201610000 2 H4_1 H -0.5300079653 0.7988503457 0.7675273883 H 0.1201610000 0 H6_1 H -0.6084562583 0.8906559782 0.8850668471 H 0.1201610000 0 H5_1 H -0.5134472717 0.9759936737 0.8460613107 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_74 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8553254636 _cell_length_b 8.2916571121 _cell_length_c 36.6071924906 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3792179855 0.8026396146 0.6363889810 S2 -0.0456008000 3 C8_0 C 0.2416411197 0.6121922383 0.6485645215 C3 0.4517458000 2 C11_0 C 0.4798849532 0.8545382109 0.6810691750 C3 0.0995224000 2 N0_0 N 0.1374984517 0.4904563145 0.6253484857 N -0.5066723000 2 C9_0 C 0.2722295676 0.5913261234 0.6864377863 C3 -0.4854364000 2 C1_0 C 0.6131044745 1.0186162127 0.6897983266 C4 -0.1639421000 3 C10_0 C 0.4104462707 0.7295190407 0.7044225480 C3 -0.1193350000 2 C2_0 C 0.0110481318 0.4945371636 0.5905397068 C3 0.4659746000 2 H0_0 H 0.1513108372 0.3736172559 0.6352022851 H 0.3325750000 0 C0_0 C 0.1625439801 0.4497844950 0.7043542842 C2 0.5043514000 1 H1_0 H 0.7697108201 1.0686351796 0.6674978071 H 0.0677642000 0 H2_0 H 0.7755564678 1.0133647572 0.7143384315 H 0.0677642000 0 H3_0 H 0.4001927613 1.1035758733 0.6952740252 H 0.0677642000 0 H8_0 H 0.4515553166 0.7364518600 0.7337618563 H 0.1201610000 0 C3_0 C -0.0720121511 0.3477900153 0.5715330243 C3 -0.3694294000 2 C7_0 C -0.0516900888 0.6406857188 0.5715769016 C3 -0.1393062000 2 N2_0 N 0.0661742823 0.3323143648 0.7189368999 N -0.4826460000 1 N1_0 N -0.0202691015 0.1915733386 0.5872428009 N 0.6580224000 2 C4_0 C -0.2079852939 0.3522270775 0.5358718593 C3 -0.0094750000 2 C6_0 C -0.1855241729 0.6413176509 0.5365929224 C3 -0.1201610000 2 H7_0 H -0.0021130177 0.7555974704 0.5849316371 H 0.1201610000 0 O0_0 O 0.1058519404 0.1813329402 0.6192175635 O1 -0.3770620000 2 O1_0 O -0.0972753135 0.0682387463 0.5693486067 O1 -0.3770620000 2 C5_0 C -0.2624744333 0.4968042046 0.5181088866 C3 -0.1201610000 2 H4_0 H -0.2689483976 0.2375187171 0.5229694646 H 0.1201610000 0 H6_0 H -0.2355434387 0.7572213182 0.5235407206 H 0.1201610000 0 H5_0 H -0.3656294175 0.4979471072 0.4903862994 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_75 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.2725595093 _cell_length_b 3.8819960880 _cell_length_c 15.1706890123 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.6392764526 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4069746629 0.7929543878 -0.3871492329 S2 -0.0456008000 3 C8_0 C -0.3966037561 0.6718521694 -0.4923947268 C3 0.4517458000 2 C11_0 C -0.4475100080 0.6443358787 -0.4009260775 C3 0.0995224000 2 N0_0 N -0.3670302469 0.7257407998 -0.5327950332 N -0.5066723000 2 C9_0 C -0.4238415897 0.5142227616 -0.5359312145 C3 -0.4854364000 2 C1_0 C -0.4715797113 0.6828194981 -0.3287045071 C4 -0.1639421000 3 C10_0 C -0.4524369299 0.5005297934 -0.4826068878 C3 -0.1193350000 2 C2_0 C -0.3377758230 0.8710620670 -0.5032475747 C3 0.4659746000 2 H0_0 H -0.3660793213 0.6595525230 -0.5989578254 H 0.3325750000 0 C0_0 C -0.4224344757 0.3870026367 -0.6225989042 C2 0.5043514000 1 H1_0 H -0.4763619210 0.9551113588 -0.3140313190 H 0.0677642000 0 H2_0 H -0.4620404776 0.5623049727 -0.2675254661 H 0.0677642000 0 H3_0 H -0.4952800392 0.5609428684 -0.3481317224 H 0.0677642000 0 H8_0 H -0.4756070258 0.3799906335 -0.5044935727 H 0.1201610000 0 C3_0 C -0.3114896470 0.9294419981 -0.5634409265 C3 -0.3694294000 2 C7_0 C -0.3316517784 0.9690290646 -0.4145975464 C3 -0.1393062000 2 N2_0 N -0.4207506389 0.2809557963 -0.6946738548 N -0.4826460000 1 N1_0 N -0.3137644166 0.8297827053 -0.6544647442 N 0.6580224000 2 C4_0 C -0.2815692802 1.0844980779 -0.5345518315 C3 -0.0094750000 2 C6_0 C -0.3019575590 1.1204676559 -0.3875909926 C3 -0.1201610000 2 H7_0 H -0.3499551077 0.9183220338 -0.3649026897 H 0.1201610000 0 O0_0 O -0.3392439759 0.6688107821 -0.6833015097 O1 -0.3770620000 2 O1_0 O -0.2903664297 0.9001102574 -0.7036265965 O1 -0.3770620000 2 C5_0 C -0.2766903774 1.1811897263 -0.4476510538 C3 -0.1201610000 2 H4_0 H -0.2623359845 1.1243336692 -0.5823089863 H 0.1201610000 0 H6_0 H -0.2984104466 1.1903508226 -0.3184240701 H 0.1201610000 0 H5_0 H -0.2532804597 1.2992605288 -0.4267003561 H 0.1201610000 0 H5_1 H -0.2421285199 0.6989148847 -0.3086488784 H 0.1201610000 0 C5_1 C -0.2185708770 0.8150510719 -0.2882058207 C3 -0.1201610000 2 C4_1 C -0.2134796369 0.9142712044 -0.2015597229 C3 -0.0094750000 2 C6_1 C -0.1933358200 0.8711134228 -0.3486416958 C3 -0.1201610000 2 C3_1 C -0.1833601083 1.0666281886 -0.1732358470 C3 -0.3694294000 2 H4_1 H -0.2326877772 0.8784234095 -0.1535346797 H 0.1201610000 0 C7_1 C -0.1634250785 1.0192958973 -0.3221685611 C3 -0.1393062000 2 H6_1 H -0.1970653912 0.7999247029 -0.4176735169 H 0.1201610000 0 N1_1 N -0.1809235258 1.1705991367 -0.0825246578 N 0.6580224000 2 C2_1 C -0.1570460429 1.1186762507 -0.2337232855 C3 0.4659746000 2 H7_1 H -0.1451238553 1.0660434297 -0.3721114564 H 0.1201610000 0 O0_1 O -0.2045229552 1.1090772212 -0.0332725163 O1 -0.3770620000 2 O1_1 O -0.1551079519 1.3267281475 -0.0540993448 O1 -0.3770620000 2 N0_1 N -0.1275112092 1.2590674484 -0.2046143127 N -0.5066723000 2 C8_1 C -0.0978991169 1.3065130502 -0.2453220470 C3 0.4517458000 2 H0_1 H -0.1282456357 1.3263692694 -0.1384960955 H 0.3325750000 0 S0_1 S -0.0880815510 1.1878481679 -0.3511834255 S2 -0.0456008000 3 C9_1 C -0.0702242309 1.4561349142 -0.2017946228 C3 -0.4854364000 2 C11_1 C -0.0472828617 1.3287533756 -0.3378435973 C3 0.0995224000 2 C0_1 C -0.0715067793 1.5876543751 -0.1155212362 C2 0.5043514000 1 C10_1 C -0.0417200188 1.4647877832 -0.2555279807 C3 -0.1193350000 2 C1_1 C -0.0236402612 1.2987090979 -0.4112462015 C4 -0.1639421000 3 N2_1 N -0.0732863777 1.7003652414 -0.0441328624 N -0.4826460000 1 H8_1 H -0.0180046655 1.5735757148 -0.2336921214 H 0.1201610000 0 H1_1 H -0.0000535918 1.4236077880 -0.3921601180 H 0.0677642000 0 H2_1 H -0.0337477990 1.4233773504 -0.4712054677 H 0.0677642000 0 H3_1 H -0.0185289336 1.0288713525 -0.4279155628 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_76 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 36.6462222486 _cell_length_b 3.8573284293 _cell_length_c 8.2920452172 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3864576133 0.8803800637 0.4575039617 S2 -0.0456008000 3 C8_0 C 0.3986165274 0.7428300552 0.6479363883 C3 0.4517458000 2 C11_0 C 0.4310945048 0.9808496945 0.4055750114 C3 0.0995224000 2 N0_0 N 0.3753776796 0.6401458462 0.7697560388 N -0.5066723000 2 C9_0 C 0.4364599308 0.7727041599 0.6686661525 C3 -0.4854364000 2 C1_0 C 0.4397641564 1.1144122092 0.2415053830 C4 -0.1639421000 3 C10_0 C 0.4544369449 0.9107216778 0.5304620465 C3 -0.1193350000 2 C2_0 C 0.3406093550 0.5134351244 0.7654267872 C3 0.4659746000 2 H0_0 H 0.3851378069 0.6552301727 0.8866362351 H 0.3325750000 0 C0_0 C 0.4543512385 0.6627880523 0.8101861650 C2 0.5043514000 1 H1_0 H 0.4174486059 1.2705404223 0.1915307173 H 0.0677642000 0 H2_0 H 0.4452985943 0.9019706843 0.1564269778 H 0.0677642000 0 H3_0 H 0.4642310251 1.2773903012 0.2469119605 H 0.0677642000 0 H8_0 H 0.4837524918 0.9512572600 0.5235333688 H 0.1201610000 0 C3_0 C 0.3214102360 0.4332073284 0.9119949519 C3 -0.3694294000 2 C7_0 C 0.3218951230 0.4475665984 0.6190601646 C3 -0.1393062000 2 N2_0 N 0.4689037559 0.5662147284 0.9276422851 N -0.4826460000 1 N1_0 N 0.3369547889 0.4867841316 1.0683238825 N 0.6580224000 2 C4_0 C 0.2857477758 0.2981317041 0.9071926169 C3 -0.0094750000 2 C6_0 C 0.2869952853 0.3129803573 0.6180081266 C3 -0.1201610000 2 H7_0 H 0.3354008155 0.4948373184 0.5043267546 H 0.1201610000 0 O0_0 O 0.3189677120 0.4112080262 1.1915113672 O1 -0.3770620000 2 O1_0 O 0.3688906692 0.6129823067 1.0788170899 O1 -0.3770620000 2 C5_0 C 0.2682579111 0.2399232473 0.7623698380 C3 -0.1201610000 2 H4_0 H 0.2726709681 0.2406695404 1.0218488388 H 0.1201610000 0 H6_0 H 0.2741909651 0.2590815600 0.5019731910 H 0.1201610000 0 H5_0 H 0.2405727218 0.1367752971 0.7596962816 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_77 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9133228353 _cell_length_b 39.6869344351 _cell_length_c 15.4032519735 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.4164129852 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1906897408 -0.4481824232 -0.8871421709 S2 -0.0456008000 3 C8_0 C 0.1371224468 -0.4592829800 -0.9927453764 C3 0.4517458000 2 C11_0 C 0.0321055396 -0.4077482886 -0.8986103299 C3 0.0995224000 2 N0_0 N 0.2295915794 -0.4890746328 -1.0344403648 N -0.5066723000 2 C9_0 C -0.0087298595 -0.4324494470 -1.0346441960 C3 -0.4854364000 2 C1_0 C 0.0188167353 -0.3828445729 -0.8259121111 C4 -0.1639421000 3 C10_0 C -0.0647031926 -0.4033840238 -0.9800016943 C3 -0.1193350000 2 C2_0 C 0.3771486298 -0.5177925038 -1.0072093936 C3 0.4659746000 2 H0_0 H 0.1982266904 -0.4905784768 -1.1002262202 H 0.3325750000 0 C0_0 C -0.0974130391 -0.4348810152 -1.1200799836 C2 0.5043514000 1 H1_0 H -0.1229427771 -0.3928042007 -0.7650690946 H 0.0677642000 0 H2_0 H -0.1068234779 -0.3597447969 -0.8447199049 H 0.0677642000 0 H3_0 H 0.2795797588 -0.3762275796 -0.8128102883 H 0.0677642000 0 H8_0 H -0.1752577756 -0.3800287873 -1.0003407148 H 0.1201610000 0 C3_0 C 0.4616975190 -0.5449917141 -1.0677124651 C3 -0.3694294000 2 C7_0 C 0.4513841921 -0.5227681133 -0.9206394041 C3 -0.1393062000 2 N2_0 N -0.1771260119 -0.4373837723 -1.1904990320 N -0.4826460000 1 N1_0 N 0.3786937613 -0.5444404155 -1.1555028170 N 0.6580224000 2 C4_0 C 0.6218290257 -0.5743672964 -1.0417313147 C3 -0.0094750000 2 C6_0 C 0.6069878111 -0.5519607319 -0.8962522720 C3 -0.1201610000 2 H7_0 H 0.3833648154 -0.5035767652 -0.8709485024 H 0.1201610000 0 O0_0 O 0.2490434263 -0.5180907010 -1.1842754277 O1 -0.3770620000 2 O1_0 O 0.4301506644 -0.5702463062 -1.2018898855 O1 -0.3770620000 2 C5_0 C 0.6966581016 -0.5779557804 -0.9572013217 C3 -0.1201610000 2 H4_0 H 0.6855290203 -0.5938554022 -1.0908434157 H 0.1201610000 0 H6_0 H 0.6612494593 -0.5545122150 -0.8288669125 H 0.1201610000 0 H5_0 H 0.8251502724 -0.6006054889 -0.9381316828 H 0.1201610000 0 H8_1 H 0.4203881783 -0.3750748034 -1.1270068018 H 0.1201610000 0 C10_1 C 0.3413294910 -0.3499887164 -1.1445782166 C3 -0.1193350000 2 C9_1 C 0.3420954695 -0.3213809904 -1.0884672533 C3 -0.4854364000 2 C11_1 C 0.2316183449 -0.3428569667 -1.2232879359 C3 0.0995224000 2 C0_1 C 0.4444782649 -0.3214633153 -1.0041804075 C2 0.5043514000 1 C8_1 C 0.2313128348 -0.2918832687 -1.1266398874 C3 0.4517458000 2 S0_1 S 0.1322201120 -0.3003015662 -1.2304912456 S2 -0.0456008000 3 C1_1 C 0.1876479106 -0.3664440074 -1.2961874841 C4 -0.1639421000 3 N2_1 N 0.5317094494 -0.3206101843 -0.9342967936 N -0.4826460000 1 N0_1 N 0.2100274388 -0.2616302065 -1.0832015708 N -0.5066723000 2 H1_1 H 0.2798748553 -0.3915171128 -1.2805231291 H 0.0677642000 0 H2_1 H 0.3295542942 -0.3577994737 -1.3584523436 H 0.0677642000 0 H3_1 H -0.0849100607 -0.3687551967 -1.3053471859 H 0.0677642000 0 C2_1 C 0.1140585608 -0.2300881491 -1.1062417596 C3 0.4659746000 2 H0_1 H 0.2779650547 -0.2617296219 -1.0202305867 H 0.3325750000 0 C3_1 C 0.1231799010 -0.2025637299 -1.0460671687 C3 -0.3694294000 2 C7_1 C 0.0069546805 -0.2224919899 -1.1882393215 C3 -0.1393062000 2 N1_1 N 0.2516930844 -0.2060396649 -0.9634602624 N 0.6580224000 2 C4_1 C 0.0168022359 -0.1701565544 -1.0676735659 C3 -0.0094750000 2 C6_1 C -0.0919613724 -0.1902791813 -1.2085929781 C3 -0.1201610000 2 H7_1 H 0.0030042895 -0.2421033853 -1.2374370399 H 0.1201610000 0 O0_1 O 0.2827812456 -0.1804084206 -0.9181853694 O1 -0.3770620000 2 O1_1 O 0.3375830358 -0.2348813614 -0.9385469973 O1 -0.3770620000 2 C5_1 C -0.0923634099 -0.1638459548 -1.1477347510 C3 -0.1201610000 2 H4_1 H 0.0244874517 -0.1503941270 -1.0191103210 H 0.1201610000 0 H6_1 H -0.1661620376 -0.1857309050 -1.2733603485 H 0.1201610000 0 H5_1 H -0.1741885055 -0.1386067418 -1.1636210493 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_78 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.4552712363 _cell_length_b 5.4348620649 _cell_length_c 28.2746139866 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.3260191572 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2145144995 0.8757774963 -0.3414226347 S2 -0.0456008000 3 C8_0 C 0.3271140090 0.9046276574 -0.3491452284 C3 0.4517458000 2 C11_0 C 0.1986658860 1.1311220559 -0.3040496960 C3 0.0995224000 2 N0_0 N 0.3872551433 0.7591484525 -0.3767643445 N -0.5066723000 2 C9_0 C 0.3510854643 1.1060194467 -0.3227921663 C3 -0.4854364000 2 C1_0 C 0.1088666188 1.2127542738 -0.2834577482 C4 -0.1639421000 3 C10_0 C 0.2771291232 1.2323063251 -0.2975818907 C3 -0.1193350000 2 C2_0 C 0.3780202967 0.5669853922 -0.4069636682 C3 0.4659746000 2 H0_0 H 0.4527226667 0.8028758502 -0.3773397178 H 0.3325750000 0 C0_0 C 0.4385432526 1.1777247870 -0.3226900188 C2 0.5043514000 1 H1_0 H 0.0764575139 1.0794242765 -0.2573680326 H 0.0677642000 0 H2_0 H 0.0672820652 1.2345730650 -0.3113505407 H 0.0677642000 0 H3_0 H 0.1124707726 1.3906825402 -0.2656105957 H 0.0677642000 0 H8_0 H 0.2823464746 1.3939520022 -0.2754813198 H 0.1201610000 0 C3_0 C 0.4540730853 0.4432064688 -0.4311091404 C3 -0.3694294000 2 C7_0 C 0.2959332507 0.4761499678 -0.4153740788 C3 -0.1393062000 2 N2_0 N 0.5114824784 1.2375108544 -0.3230092081 N -0.4826460000 1 N1_0 N 0.5418952733 0.5177755444 -0.4270669356 N 0.6580224000 2 C4_0 C 0.4456829168 0.2379886475 -0.4602609309 C3 -0.0094750000 2 C6_0 C 0.2893162270 0.2735461161 -0.4442899382 C3 -0.1201610000 2 H7_0 H 0.2357907398 0.5639044892 -0.3987272536 H 0.1201610000 0 O0_0 O 0.5538308990 0.7109679787 -0.4036366386 O1 -0.3770620000 2 O1_0 O 0.6047753284 0.3942011606 -0.4472062339 O1 -0.3770620000 2 C5_0 C 0.3644414494 0.1519665571 -0.4670829744 C3 -0.1201610000 2 H4_0 H 0.5060158961 0.1512783264 -0.4768068847 H 0.1201610000 0 H6_0 H 0.2244851776 0.2068746394 -0.4486548476 H 0.1201610000 0 H5_0 H 0.3584957733 -0.0075414206 -0.4897528657 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_79 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.2368299082 _cell_length_b 7.1903241847 _cell_length_c 22.0664679960 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7961108208 0.9217746654 0.1191450169 S2 -0.0456008000 3 C8_0 C -0.6848425520 0.9105263370 0.1328229061 C3 0.4517458000 2 C11_0 C -0.7816589575 0.9651112783 0.0422941465 C3 0.0995224000 2 N0_0 N -0.6446475714 0.8777449695 0.1872083274 N -0.5066723000 2 C9_0 C -0.6380577173 0.9392365739 0.0786847331 C3 -0.4854364000 2 C1_0 C -0.8601236431 0.9835809434 0.0022603732 C4 -0.1639421000 3 C10_0 C -0.6943236635 0.9711065517 0.0278590486 C3 -0.1193350000 2 C2_0 C -0.6765456883 0.8339768085 0.2434281995 C3 0.4659746000 2 H0_0 H -0.5765586540 0.8839030896 0.1875270627 H 0.3325750000 0 C0_0 C -0.5459060973 0.9254213923 0.0757529734 C2 0.5043514000 1 H1_0 H -0.9086836919 1.0811990893 0.0208266148 H 0.0677642000 0 H2_0 H -0.8933540343 0.8492686442 -0.0046361106 H 0.0677642000 0 H3_0 H -0.8399670997 1.0352952258 -0.0423695957 H 0.0677642000 0 H8_0 H -0.6688564102 0.9973654737 -0.0174523144 H 0.1201610000 0 C3_0 C -0.6166371026 0.7980360968 0.2923358337 C3 -0.3694294000 2 C7_0 C -0.7670140296 0.8216321495 0.2571470241 C3 -0.1393062000 2 N2_0 N -0.4694352984 0.9077975890 0.0742082136 N -0.4826460000 1 N1_0 N -0.5233716527 0.8039515246 0.2850013927 N 0.6580224000 2 C4_0 C -0.6474811755 0.7535885724 0.3506047118 C3 -0.0094750000 2 C6_0 C -0.7958989115 0.7813660429 0.3151683195 C3 -0.1201610000 2 H7_0 H -0.8162746590 0.8448521467 0.2222777145 H 0.1201610000 0 O0_0 O -0.4912947379 0.8504159908 0.2339241050 O1 -0.3770620000 2 O1_0 O -0.4747453087 0.7642672588 0.3284880761 O1 -0.3770620000 2 C5_0 C -0.7363522268 0.7471205919 0.3623714801 C3 -0.1201610000 2 H4_0 H -0.5989109947 0.7228306590 0.3853016593 H 0.1201610000 0 H6_0 H -0.8662388831 0.7773911062 0.3236779880 H 0.1201610000 0 H5_0 H -0.7601982656 0.7150968416 0.4076747290 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_80 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4177882039 _cell_length_b 8.5164613169 _cell_length_c 10.9162434837 _cell_angle_alpha 105.4553023074 _cell_angle_beta 68.5499737003 _cell_angle_gamma 111.4918295614 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8494046601 0.9508109507 0.8032529904 S2 -0.0456008000 3 C8_0 C 0.7668423863 1.1078594979 0.7877954318 C3 0.4517458000 2 C11_0 C 0.8288128931 0.8341393849 0.6495000430 C3 0.0995224000 2 N0_0 N 0.7494570459 1.2536322539 0.8767559082 N -0.5066723000 2 C9_0 C 0.7256567744 1.0689696651 0.6655273886 C3 -0.4854364000 2 C1_0 C 0.8717620674 0.6668659456 0.6022107218 C4 -0.1639421000 3 C10_0 C 0.7628616663 0.9137179080 0.5883367300 C3 -0.1193350000 2 C2_0 C 0.7407968044 1.2964168502 1.0085629893 C3 0.4659746000 2 H0_0 H 0.7352135345 1.3502155684 0.8433194222 H 0.3325750000 0 C0_0 C 0.6471117164 1.1674515003 0.6251248177 C2 0.5043514000 1 H1_0 H 0.7385750957 0.5622243203 0.6422874104 H 0.0677642000 0 H2_0 H 0.9979336662 0.6651546229 0.6309324231 H 0.0677642000 0 H3_0 H 0.9116553540 0.6396848086 0.4931714765 H 0.0677642000 0 H8_0 H 0.7345861378 0.8622407275 0.4923469722 H 0.1201610000 0 C3_0 C 0.7321681492 1.4632855090 1.0787294764 C3 -0.3694294000 2 C7_0 C 0.7380820976 1.1816616824 1.0825356111 C3 -0.1393062000 2 N2_0 N 0.5807333958 1.2465263940 0.5892663469 N -0.4826460000 1 N1_0 N 0.7357418489 1.5931532365 1.0160113487 N 0.6580224000 2 C4_0 C 0.7155088912 1.5066466395 1.2152146851 C3 -0.0094750000 2 C6_0 C 0.7218602536 1.2274662732 1.2167467124 C3 -0.1201610000 2 H7_0 H 0.7430184574 1.0529271171 1.0352777882 H 0.1201610000 0 O0_0 O 0.7316948308 1.5564549581 0.8961422275 O1 -0.3770620000 2 O1_0 O 0.7425381276 1.7391020136 1.0798016791 O1 -0.3770620000 2 C5_0 C 0.7080624196 1.3897134327 1.2848458649 C3 -0.1201610000 2 H4_0 H 0.7022441231 1.6327921987 1.2641732454 H 0.1201610000 0 H6_0 H 0.7158832708 1.1335471784 1.2703532457 H 0.1201610000 0 H5_0 H 0.6865779058 1.4201150273 1.3916269095 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_81 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.6698856284 _cell_length_b 3.9041210179 _cell_length_c 15.0613791600 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.1394222505 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9113912920 0.6770717492 -0.6182044772 S2 -0.0456008000 3 C8_0 C -0.9018632200 0.8022051620 -0.7211575052 C3 0.4517458000 2 C11_0 C -0.9523508858 0.8173498475 -0.6446912155 C3 0.0995224000 2 N0_0 N -0.8723252064 0.7598207106 -0.7526988467 N -0.5066723000 2 C9_0 C -0.9297130137 0.9541365918 -0.7735329878 C3 -0.4854364000 2 C1_0 C -0.9759522710 0.7811812843 -0.5790428497 C4 -0.1639421000 3 C10_0 C -0.9581592221 0.9579608058 -0.7289516246 C3 -0.1193350000 2 C2_0 C -0.8425947490 0.6166125716 -0.7151402787 C3 0.4659746000 2 H0_0 H -0.8717841628 0.8372260524 -0.8184056381 H 0.3325750000 0 C0_0 C -0.9284855712 1.0928439395 -0.8591737319 C2 0.5043514000 1 H1_0 H -0.9658667542 0.9024093992 -0.5146707364 H 0.0677642000 0 H2_0 H -0.9808341056 0.5114009571 -0.5650688630 H 0.0677642000 0 H3_0 H -0.9997148334 0.9044961912 -0.6059521419 H 0.0677642000 0 H8_0 H -0.9820159391 1.0667785105 -0.7584438337 H 0.1201610000 0 C3_0 C -0.8162983493 0.5810153116 -0.7677151106 C3 -0.3694294000 2 C7_0 C -0.8359641567 0.4984509862 -0.6253978880 C3 -0.1393062000 2 N2_0 N -0.9265920836 1.2119081423 -0.9296285436 N -0.4826460000 1 N1_0 N -0.8190187514 0.7024002595 -0.8585278155 N 0.6580224000 2 C4_0 C -0.7858506085 0.4286053283 -0.7309610764 C3 -0.0094750000 2 C6_0 C -0.8057761463 0.3495751879 -0.5905649558 C3 -0.1201610000 2 H7_0 H -0.8543776191 0.5292861054 -0.5809597138 H 0.1201610000 0 O0_0 O -0.8453031881 0.8557596996 -0.8943538787 O1 -0.3770620000 2 O1_0 O -0.7952282927 0.6585901965 -0.9003192104 O1 -0.3770620000 2 C5_0 C -0.7804369144 0.3121620546 -0.6432914794 C3 -0.1201610000 2 H4_0 H -0.7668241244 0.4063502328 -0.7738753693 H 0.1201610000 0 H6_0 H -0.8019069103 0.2619395890 -0.5210385377 H 0.1201610000 0 H5_0 H -0.7567616618 0.1944928020 -0.6154749692 H 0.1201610000 0 H1_1 H -0.7494229209 0.4368593817 -0.4165793278 H 0.0677642000 0 C1_1 C -0.7257835587 0.3139262569 -0.4243922980 C4 -0.1639421000 3 C11_1 C -0.7019959886 0.3444629562 -0.3387104696 C3 0.0995224000 2 H2_1 H -0.7157236894 0.4386590492 -0.4797127884 H 0.0677642000 0 H3_1 H -0.7307815031 0.0448503644 -0.4431387013 H 0.0677642000 0 S0_1 S -0.6614098813 0.1936121597 -0.3307063315 S2 -0.0456008000 3 C10_1 C -0.7072908633 0.4859383618 -0.2590525816 C3 -0.1193350000 2 C8_1 C -0.6514502243 0.3127249635 -0.2192559772 C3 0.4517458000 2 C9_1 C -0.6788512526 0.4714373408 -0.1901494816 C3 -0.4854364000 2 H8_1 H -0.7306857721 0.6045278667 -0.2495837352 H 0.1201610000 0 N0_1 N -0.6220664106 0.2585703059 -0.1625871272 N -0.5066723000 2 C0_1 C -0.6774067288 0.6021228945 -0.1026002498 C2 0.5043514000 1 C2_1 C -0.5927377734 0.1086402474 -0.1755638383 C3 0.4659746000 2 H0_1 H -0.6213221426 0.3310465230 -0.0959876485 H 0.3325750000 0 N2_1 N -0.6753960376 0.7120787989 -0.0295162156 N -0.4826460000 1 C3_1 C -0.5664653151 0.0620847567 -0.1007552514 C3 -0.3694294000 2 C7_1 C -0.5864722049 -0.0045510715 -0.2604064534 C3 -0.1393062000 2 N1_1 N -0.5685678548 0.1846157494 -0.0120154851 N 0.6580224000 2 C4_1 C -0.5365934341 -0.0999655577 -0.1123519027 C3 -0.0094750000 2 C6_1 C -0.5567548346 -0.1615738298 -0.2703601755 C3 -0.1201610000 2 H7_1 H -0.6047612211 0.0369367393 -0.3203922747 H 0.1201610000 0 O0_1 O -0.5946772391 0.3380612554 0.0025102663 O1 -0.3770620000 2 O1_1 O -0.5444184439 0.1424893698 0.0492819703 O1 -0.3770620000 2 C5_1 C -0.5316469619 -0.2132188120 -0.1960582477 C3 -0.1201610000 2 H4_1 H -0.5173976884 -0.1325343879 -0.0540091622 H 0.1201610000 0 H6_1 H -0.5530691434 -0.2445270002 -0.3371691082 H 0.1201610000 0 H5_1 H -0.5083956495 -0.3392673897 -0.2037347497 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_82 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.5965049569 _cell_length_b 3.8989586509 _cell_length_c 15.0993301075 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.8019269458 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2058956609 0.9283988361 0.6407067718 S2 -0.0456008000 3 C8_0 C 0.2010452521 1.0478407016 0.7461068610 C3 0.4517458000 2 C11_0 C 0.2262703052 1.0726410110 0.6573792952 C3 0.0995224000 2 N0_0 N 0.1863011927 0.9994821905 0.7846753063 N -0.5066723000 2 C9_0 C 0.2148654021 1.2009616990 0.7918837912 C3 -0.4854364000 2 C1_0 C 0.2380685926 1.0433316116 0.5858298639 C4 -0.1639421000 3 C10_0 C 0.2290839608 1.2100600389 0.7404010702 C3 -0.1193350000 2 C2_0 C 0.1715736012 0.8536111271 0.7539987314 C3 0.4659746000 2 H0_0 H 0.1859709283 1.0725876687 0.8506352701 H 0.3325750000 0 C0_0 C 0.2142043801 1.3360319714 0.8779976733 C2 0.5043514000 1 H1_0 H 0.2329645737 1.1670988377 0.5246071380 H 0.0677642000 0 H2_0 H 0.2406509415 0.7747167637 0.5696624025 H 0.0677642000 0 H3_0 H 0.2498697840 1.1684855094 0.6071431317 H 0.0677642000 0 H8_0 H 0.2409373954 1.3206935192 0.7642110399 H 0.1201610000 0 C3_0 C 0.1584192376 0.8108829533 0.8127176088 C3 -0.3694294000 2 C7_0 C 0.1683880098 0.7403722234 0.6656084625 C3 -0.1393062000 2 N2_0 N 0.2132561041 1.4524842883 0.9490502358 N -0.4826460000 1 N1_0 N 0.1595283925 0.9340784440 0.9024904021 N 0.6580224000 2 C4_0 C 0.1434209607 0.6518722090 0.7831075619 C3 -0.0094750000 2 C6_0 C 0.1534719166 0.5865949258 0.6376995981 C3 -0.1201610000 2 H7_0 H 0.1775508926 0.7793175041 0.6168747306 H 0.1201610000 0 O0_0 O 0.1726564610 1.0850306023 0.9326935763 O1 -0.3770620000 2 O1_0 O 0.1474392657 0.8949906002 0.9490533551 O1 -0.3770620000 2 C5_0 C 0.1408957941 0.5382779677 0.6966497722 C3 -0.1201610000 2 H4_0 H 0.1338124720 0.6219090061 0.8296914556 H 0.1201610000 0 H6_0 H 0.1515967203 0.5036210381 0.5688311533 H 0.1201610000 0 H5_0 H 0.1292133309 0.4147346474 0.6750010303 H 0.1201610000 0 H5_1 H 0.1209546310 0.9157484951 0.5723231765 H 0.1201610000 0 C5_1 C 0.1093165678 1.0405464581 0.5504318688 C3 -0.1201610000 2 C4_1 C 0.1068520738 1.1529530355 0.4638439033 C3 -0.0094750000 2 C6_1 C 0.0967335823 1.0914741141 0.6092060418 C3 -0.1201610000 2 C3_1 C 0.0919064233 1.3134177133 0.4339372282 C3 -0.3694294000 2 H4_1 H 0.1164653922 1.1208064609 0.4173739033 H 0.1201610000 0 C7_1 C 0.0818735789 1.2468929405 0.5810239435 C3 -0.1393062000 2 H6_1 H 0.0985620705 1.0093113729 0.6781558464 H 0.1201610000 0 N1_1 N 0.0908398032 1.4343275717 0.3439625328 N 0.6580224000 2 C2_1 C 0.0787519601 1.3591754482 0.4925104458 C3 0.4659746000 2 H7_1 H 0.0727093167 1.2879460273 0.6296412521 H 0.1201610000 0 O0_1 O 0.0777857528 1.5876788337 0.3136009046 O1 -0.3770620000 2 O1_1 O 0.1028876050 1.3908233285 0.2973527924 O1 -0.3770620000 2 N0_1 N 0.0640781170 1.5067087298 0.4615649249 N -0.5066723000 2 C8_1 C 0.0492963150 1.5553678415 0.4997334472 C3 0.4517458000 2 H0_1 H 0.0644610309 1.5789374965 0.3955663172 H 0.3325750000 0 S0_1 S 0.0443729604 1.4378621915 0.6051442042 S2 -0.0456008000 3 C9_1 C 0.0354843763 1.7065590184 0.4534380012 C3 -0.4854364000 2 C11_1 C 0.0239565041 1.5791628854 0.5877077806 C3 0.0995224000 2 C0_1 C 0.0360894845 1.8388632067 0.3670246339 C2 0.5043514000 1 C10_1 C 0.0212069256 1.7143536890 0.5044384297 C3 -0.1193350000 2 C1_1 C 0.0121015044 1.5495658418 0.6589614007 C4 -0.1639421000 3 N2_1 N 0.0369259958 1.9531585046 0.2956636624 N -0.4826460000 1 H8_1 H 0.0092984425 1.8185394827 0.4793527321 H 0.1201610000 0 H1_1 H 0.0000549630 1.6600886898 0.6358526392 H 0.0677642000 0 H2_1 H 0.0101027877 1.2813725384 0.6778554727 H 0.0677642000 0 H3_1 H 0.0168412218 1.6858169532 0.7190983602 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_83 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.1492074758 _cell_length_b 4.1368870313 _cell_length_c 35.6741960833 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.2109973358 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0888872117 0.9107841177 0.9236554475 S2 -0.0456008000 3 C8_0 C -0.0171064571 1.0063964791 0.9011969705 C3 0.4517458000 2 C11_0 C 0.1138849871 1.0850323468 0.9728893463 C3 0.0995224000 2 N0_0 N -0.0801766254 0.9371987897 0.8606210746 N -0.5066723000 2 C9_0 C -0.0316987597 1.1731050138 0.9312781506 C3 -0.4854364000 2 C1_0 C 0.2021300830 1.0854703529 1.0092498617 C4 -0.1639421000 3 C10_0 C 0.0433390563 1.2125898947 0.9716763614 C3 -0.1193350000 2 C2_0 C -0.0815791831 0.7650519781 0.8274671191 C3 0.4659746000 2 H0_0 H -0.1400411176 1.0237321904 0.8522347489 H 0.3325750000 0 C0_0 C -0.1117997847 1.2945167778 0.9213404942 C2 0.5043514000 1 H1_0 H 0.2279618494 0.8399967199 1.0181683258 H 0.0677642000 0 H2_0 H 0.2028696223 1.1967195059 1.0373567356 H 0.0677642000 0 H3_0 H 0.2453194140 1.2252918212 1.0020831715 H 0.0677642000 0 H8_0 H 0.0451084771 1.3327588161 0.9991791356 H 0.1201610000 0 C3_0 C -0.1597479164 0.7214503475 0.7883976065 C3 -0.3694294000 2 C7_0 C -0.0091819515 0.6226961490 0.8293127519 C3 -0.1393062000 2 N2_0 N -0.1782753102 1.4007597318 0.9124130569 N -0.4826460000 1 N1_0 N -0.2375276554 0.8650086111 0.7813691092 N 0.6580224000 2 C4_0 C -0.1631632980 0.5394450497 0.7544192230 C3 -0.0094750000 2 C6_0 C -0.0138945606 0.4463824285 0.7951863168 C3 -0.1201610000 2 H7_0 H 0.0522463982 0.6507297636 0.8577137260 H 0.1201610000 0 O0_0 O -0.3033762224 0.8161295504 0.7468856502 O1 -0.3770620000 2 O1_0 O -0.2377241021 1.0428140411 0.8102952489 O1 -0.3770620000 2 C5_0 C -0.0910903650 0.4023938179 0.7573859410 C3 -0.1201610000 2 H4_0 H -0.2238563361 0.5067692585 0.7257573280 H 0.1201610000 0 H6_0 H 0.0439833939 0.3409068944 0.7984452675 H 0.1201610000 0 H5_0 H -0.0955063491 0.2617878722 0.7305706835 H 0.1201610000 0 H4_1 H 0.2301565137 1.2974513060 0.9156946048 H 0.1201610000 0 C4_1 C 0.2875308984 1.1895206590 0.9188413168 C3 -0.0094750000 2 C3_1 C 0.3080380752 1.2559010037 0.8863121988 C3 -0.3694294000 2 C5_1 C 0.3390511179 0.9969438923 0.9533163287 C3 -0.1201610000 2 N1_1 N 0.2516004682 1.4627343197 0.8522825990 N 0.6580224000 2 C2_1 C 0.3828470506 1.1253221008 0.8881749588 C3 0.4659746000 2 C6_1 C 0.4121866609 0.8644469656 0.9552777633 C3 -0.1201610000 2 H5_1 H 0.3242702433 0.9458685434 0.9788084068 H 0.1201610000 0 O0_1 O 0.2684958693 1.5370555419 0.8228670806 O1 -0.3770620000 2 O1_1 O 0.1871095388 1.5695354145 0.8522015451 O1 -0.3770620000 2 N0_1 N 0.4037453336 1.1841229790 0.8566970144 N -0.5066723000 2 C7_1 C 0.4336579067 0.9264249343 0.9237875189 C3 -0.1393062000 2 H6_1 H 0.4523337330 0.7068777914 0.9820064597 H 0.1201610000 0 C8_1 C 0.4738211936 1.0658171668 0.8551558970 C3 0.4517458000 2 H0_1 H 0.3586446886 1.3102541971 0.8308369884 H 0.3325750000 0 H7_1 H 0.4900791200 0.8161632071 0.9260486761 H 0.1201610000 0 S0_1 S 0.4613852427 0.8513717373 0.8109653653 S2 -0.0456008000 3 C9_1 C 0.5594237686 1.0976584939 0.8849639260 C3 -0.4854364000 2 C11_1 C 0.5690828684 0.8010984185 0.8317189985 C3 0.0995224000 2 C0_1 C 0.5891525529 1.2757886301 0.9234069828 C2 0.5043514000 1 C10_1 C 0.6129411727 0.9436060479 0.8713229267 C3 -0.1193350000 2 C1_1 C 0.6026690199 0.6272340605 0.8065780948 C4 -0.1639421000 3 N2_1 N 0.6130779931 1.4259051402 0.9550608933 N -0.4826460000 1 H8_1 H 0.6815124540 0.9444707668 0.8900054223 H 0.1201610000 0 H1_1 H 0.5651285026 0.4115008005 0.7906723235 H 0.0677642000 0 H2_1 H 0.6033805796 0.7825089906 0.7817275885 H 0.0677642000 0 H3_1 H 0.6677009859 0.5489124535 0.8280840140 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_84 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.9151658554 _cell_length_b 10.7274921326 _cell_length_c 22.8585103404 _cell_angle_alpha 81.7996783519 _cell_angle_beta 96.5306531769 _cell_angle_gamma 83.6934398281 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3931001514 0.7370340761 0.1264170055 S2 -0.0456008000 3 C8_0 C 0.6019121576 0.8508233683 0.1403489076 C3 0.4517458000 2 C11_0 C 0.4457761864 0.7486622987 0.0522854425 C3 0.0995224000 2 N0_0 N 0.6581010890 0.8933752969 0.1935753430 N -0.5066723000 2 C9_0 C 0.7088226796 0.8968590455 0.0881137654 C3 -0.4854364000 2 C1_0 C 0.3050734126 0.6666932529 0.0138724338 C4 -0.1639421000 3 C10_0 C 0.6179277931 0.8375433911 0.0385044187 C3 -0.1193350000 2 C2_0 C 0.5613712648 0.8652624598 0.2472160684 C3 0.4659746000 2 H0_0 H 0.7896756537 0.9624307449 0.1949751559 H 0.3325750000 0 C0_0 C 0.8842782753 0.9922673974 0.0859319545 C2 0.5043514000 1 H1_0 H 0.4571236295 0.6078458550 -0.0056579869 H 0.0677642000 0 H2_0 H 0.1622491765 0.7251335808 -0.0228878828 H 0.0677642000 0 H3_0 H 0.1866848097 0.6027909328 0.0396452891 H 0.0677642000 0 H8_0 H 0.6814880396 0.8619549489 -0.0053818401 H 0.1201610000 0 C3_0 C 0.6380482792 0.9327209838 0.2952330743 C3 -0.3694294000 2 C7_0 C 0.3837837647 0.7720757815 0.2588441185 C3 -0.1393062000 2 N2_0 N 1.0304017902 1.0716566150 0.0853021223 N -0.4826460000 1 N1_0 N 0.8232544078 1.0264385646 0.2908705307 N 0.6580224000 2 C4_0 C 0.5309610559 0.9096071004 0.3496432573 C3 -0.0094750000 2 C6_0 C 0.2845894140 0.7496124797 0.3131517777 C3 -0.1201610000 2 H7_0 H 0.3201568603 0.7152340570 0.2252118920 H 0.1201610000 0 O0_0 O 0.8777340865 1.0832637926 0.3338542719 O1 -0.3770620000 2 O1_0 O 0.9296436944 1.0506208869 0.2431449609 O1 -0.3770620000 2 C5_0 C 0.3550676793 0.8191904003 0.3589281386 C3 -0.1201610000 2 H4_0 H 0.5932634840 0.9657084862 0.3836462552 H 0.1201610000 0 H6_0 H 0.1492367683 0.6766543636 0.3201597997 H 0.1201610000 0 H5_0 H 0.2715239783 0.8009977981 0.4009810321 H 0.1201610000 0 O0_1 O -0.0048348396 0.5407816798 0.1613168089 O1 -0.3770620000 2 N1_1 N -0.1151715231 0.5037534481 0.2060037218 N 0.6580224000 2 O1_1 O -0.0598952774 0.5451335932 0.2548830669 O1 -0.3770620000 2 C3_1 C -0.3077427938 0.4135927019 0.2024144544 C3 -0.3694294000 2 C2_1 C -0.4383344887 0.3642452613 0.2523122190 C3 0.4659746000 2 C4_1 C -0.3609853773 0.3734135495 0.1467682416 C3 -0.0094750000 2 N0_1 N -0.3814854322 0.4035604284 0.3063447694 N -0.5066723000 2 C7_1 C -0.6225936140 0.2749873047 0.2419097607 C3 -0.1393062000 2 C5_1 C -0.5405254573 0.2854622417 0.1386360303 C3 -0.1201610000 2 H4_1 H -0.2529776954 0.4136763701 0.1110974108 H 0.1201610000 0 C8_1 C -0.4573238456 0.3643013273 0.3611298507 C3 0.4517458000 2 H0_1 H -0.2449277664 0.4706835083 0.3040941999 H 0.3325750000 0 C6_1 C -0.6711125614 0.2366679374 0.1868021553 C3 -0.1201610000 2 H7_1 H -0.7327943000 0.2343673786 0.2771406969 H 0.1201610000 0 H5_1 H -0.5808936701 0.2530967212 0.0958736637 H 0.1201610000 0 S0_1 S -0.6718078354 0.2510014161 0.3776012509 S2 -0.0456008000 3 C9_1 C -0.3635470535 0.4111406873 0.4132011987 C3 -0.4854364000 2 H6_1 H -0.8146482424 0.1677621618 0.1810529634 H 0.1201610000 0 C11_1 C -0.6350693778 0.2628389755 0.4529484666 C3 0.0995224000 2 C0_1 C -0.1881111250 0.5065875159 0.4136673592 C2 0.5043514000 1 C10_1 C -0.4656509001 0.3516905527 0.4649260084 C3 -0.1193350000 2 C1_1 C -0.7795340500 0.1796942179 0.4940163183 C4 -0.1639421000 3 N2_1 N -0.0435901585 0.5865009471 0.4137043781 N -0.4826460000 1 H8_1 H -0.4107174789 0.3752139743 0.5091581506 H 0.1201610000 0 H1_1 H -0.6583651647 0.0855516872 0.5090683205 H 0.0677642000 0 H2_1 H -0.9816624154 0.1643000707 0.4723396061 H 0.0677642000 0 H3_1 H -0.8133219034 0.2241534198 0.5333877354 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_85 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2402253185 _cell_length_b 3.9519933630 _cell_length_c 81.6193703790 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.5448207147 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5049546858 0.1793288334 0.8303887935 S2 -0.0456008000 3 C8_0 C 0.7204165011 0.0281096873 0.8255109071 C3 0.4517458000 2 C11_0 C 0.5292631069 0.0483762279 0.8506681308 C3 0.0995224000 2 N0_0 N 0.8056192792 0.0518267193 0.8107739292 N -0.5066723000 2 C9_0 C 0.8058607989 -0.1270312089 0.8392190648 C3 -0.4854364000 2 C1_0 C 0.3817972462 0.1149978444 0.8626331754 C4 -0.1639421000 3 C10_0 C 0.6951729160 -0.1105026618 0.8533954178 C3 -0.1193350000 2 C2_0 C 0.7516683779 0.1905497347 0.7960412544 C3 0.4659746000 2 H0_0 H 0.9383660815 -0.0466628239 0.8102881131 H 0.3325750000 0 C0_0 C 0.9783961365 -0.2892453975 0.8384742454 C2 0.5043514000 1 H1_0 H 0.3657972798 0.3869966079 0.8649674094 H 0.0677642000 0 H2_0 H 0.4165342841 -0.0113802042 0.8742943828 H 0.0677642000 0 H3_0 H 0.2473544344 0.0209355973 0.8581111788 H 0.0677642000 0 H8_0 H 0.7373822055 -0.2173526331 0.8651900053 H 0.1201610000 0 C3_0 C 0.8746763583 0.1818506854 0.7825348255 C3 -0.3694294000 2 C7_0 C 0.5778612295 0.3455570872 0.7931619703 C3 -0.1393062000 2 N2_0 N 1.1205507348 -0.4286669727 0.8374969407 N -0.4826460000 1 N1_0 N 1.0524128032 0.0217191100 0.7835222466 N 0.6580224000 2 C4_0 C 0.8226174405 0.3247326674 0.7673367760 C3 -0.0094750000 2 C6_0 C 0.5296347698 0.4863176304 0.7781065064 C3 -0.1201610000 2 H7_0 H 0.4778441781 0.3561544010 0.8028492775 H 0.1201610000 0 O0_0 O 1.1487258014 0.0112279061 0.7710855158 O1 -0.3770620000 2 O1_0 O 1.1084847912 -0.1106325801 0.7969138799 O1 -0.3770620000 2 C5_0 C 0.6523393185 0.4773051437 0.7650609086 C3 -0.1201610000 2 H4_0 H 0.9197204827 0.3124091853 0.7574333305 H 0.1201610000 0 H6_0 H 0.3950037769 0.6074547551 0.7765465886 H 0.1201610000 0 H5_0 H 0.6151659379 0.5894899878 0.7532482133 H 0.1201610000 0 H8_1 H 0.6893320196 0.2832428299 0.8840810067 H 0.1201610000 0 C10_1 C 0.7326371113 0.3887520661 0.8958754798 C3 -0.1193350000 2 C9_1 C 0.6229774855 0.3714089025 0.9101168359 C3 -0.4854364000 2 C11_1 C 0.8990015905 0.5463873296 0.8985416381 C3 0.0995224000 2 C0_1 C 0.4502861176 0.2098250381 0.9108944534 C2 0.5043514000 1 C8_1 C 0.7098685090 0.5240483662 0.9238215946 C3 0.4517458000 2 S0_1 S 0.9250640406 0.6749455924 0.9188395211 S2 -0.0456008000 3 C1_1 C 1.0459286799 0.6132352657 0.8865271193 C4 -0.1639421000 3 N2_1 N 0.3079849330 0.0708375261 0.9118527648 N -0.4826460000 1 N0_1 N 0.6269812505 0.5439311793 0.9386815964 N -0.5066723000 2 H1_1 H 1.1804953475 0.5187220455 0.8909977346 H 0.0677642000 0 H2_1 H 1.0106396158 0.4873060583 0.8748667677 H 0.0677642000 0 H3_1 H 1.0619947662 0.8852877790 0.8842092799 H 0.0677642000 0 C2_1 C 0.6838050127 0.6779611889 0.9534450393 C3 0.4659746000 2 H0_1 H 0.4952978606 0.4415616112 0.9393414329 H 0.3325750000 0 C3_1 C 0.5653486563 0.6580535809 0.9672339726 C3 -0.3694294000 2 C7_1 C 0.8564566746 0.8387489986 0.9560995481 C3 -0.1393062000 2 N1_1 N 0.3881915255 0.4951366810 0.9664908860 N 0.6580224000 2 C4_1 C 0.6216174207 0.7921678493 0.9825054513 C3 -0.0094750000 2 C6_1 C 0.9080879993 0.9730547326 0.9712160227 C3 -0.1201610000 2 H7_1 H 0.9527667591 0.8605102924 0.9461609610 H 0.1201610000 0 O0_1 O 0.3291411614 0.3680040360 0.9530731197 O1 -0.3770620000 2 O1_1 O 0.2955297645 0.4778041728 0.9791374693 O1 -0.3770620000 2 C5_1 C 0.7905426270 0.9504569565 0.9845945291 C3 -0.1201610000 2 H4_1 H 0.5281345291 0.7644563147 0.9925988269 H 0.1201610000 0 H6_1 H 1.0414593653 1.0997635269 0.9725510525 H 0.1201610000 0 H5_1 H 0.8304344094 1.0569497341 0.9964723556 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_86 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.5597355767 _cell_length_b 3.8975594543 _cell_length_c 30.9205665755 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.4428948669 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3309750519 0.6312143991 0.2351219755 S2 -0.0456008000 3 C8_0 C -0.3079178497 0.7214985357 0.1909399637 C3 0.4517458000 2 C11_0 C -0.4125331565 0.8047475244 0.1985425706 C3 0.0995224000 2 N0_0 N -0.2473160833 0.6392835855 0.1932373054 N -0.5066723000 2 C9_0 C -0.3619890210 0.8892163071 0.1494764020 C3 -0.4854364000 2 C1_0 C -0.4618149210 0.8065063521 0.2172071448 C4 -0.1639421000 3 C10_0 C -0.4211426690 0.9313076888 0.1544447005 C3 -0.1193350000 2 C2_0 C -0.1893818374 0.4760556814 0.2293420918 C3 0.4659746000 2 H0_0 H -0.2437881762 0.6937485341 0.1617562958 H 0.3325750000 0 C0_0 C -0.3563309434 1.0133762255 0.1089556503 C2 0.5043514000 1 H1_0 H -0.4758063188 0.5451900535 0.2220516307 H 0.0677642000 0 H2_0 H -0.5091298086 0.9417123186 0.1905464296 H 0.0677642000 0 H3_0 H -0.4391433662 0.9347027152 0.2538417485 H 0.0677642000 0 H8_0 H -0.4679531391 1.0578050532 0.1263701548 H 0.1201610000 0 C3_0 C -0.1346935523 0.3959718535 0.2201045125 C3 -0.3694294000 2 C7_0 C -0.1796403714 0.3795479095 0.2765883509 C3 -0.1393062000 2 N2_0 N -0.3506010423 1.1244135791 0.0760364775 N -0.4826460000 1 N1_0 N -0.1365959141 0.4870911126 0.1744158736 N 0.6580224000 2 C4_0 C -0.0751008128 0.2272901123 0.2566019173 C3 -0.0094750000 2 C6_0 C -0.1204841299 0.2136985790 0.3120035844 C3 -0.1201610000 2 H7_0 H -0.2182425343 0.4398680758 0.2865799855 H 0.1201610000 0 O0_0 O -0.0877081444 0.4016879195 0.1687140492 O1 -0.3770620000 2 O1_0 O -0.1872364106 0.6553032191 0.1410742368 O1 -0.3770620000 2 C5_0 C -0.0676164013 0.1359575868 0.3022278664 C3 -0.1201610000 2 H4_0 H -0.0351965920 0.1716898301 0.2477568890 H 0.1201610000 0 H6_0 H -0.1154307937 0.1481639654 0.3480197135 H 0.1201610000 0 H5_0 H -0.0210399134 0.0058768889 0.3299124383 H 0.1201610000 0 N2_1 N -0.3460380655 0.1632259074 0.3279877554 N -0.4826460000 1 C0_1 C -0.3472927633 0.0469915368 0.3624758654 C2 0.5043514000 1 C9_1 C -0.3500200495 -0.0790832023 0.4041537290 C3 -0.4854364000 2 C8_1 C -0.2942766805 -0.2326367479 0.4459559970 C3 0.4517458000 2 C10_1 C -0.4090725308 -0.0497358786 0.4095941917 C3 -0.1193350000 2 S0_1 S -0.3157999549 -0.3294637311 0.4909979070 S2 -0.0456008000 3 N0_1 N -0.2339067423 -0.3206913384 0.4479506784 N -0.5066723000 2 C11_1 C -0.3987814510 -0.1710239503 0.4544089094 C3 0.0995224000 2 H8_1 H -0.4569529515 0.0682134766 0.3815160961 H 0.1201610000 0 C2_1 C -0.1715501663 -0.4103920907 0.4886700558 C3 0.4659746000 2 H0_1 H -0.2351076998 -0.3544823323 0.4143625762 H 0.3325750000 0 C1_1 C -0.4476698800 -0.1625030264 0.4735030584 C4 -0.1639421000 3 C3_1 C -0.1197766073 -0.5738107966 0.4820925763 C3 -0.3694294000 2 C7_1 C -0.1550400330 -0.3457656307 0.5384563995 C3 -0.1393062000 2 H1_1 H -0.4600901610 -0.4207748158 0.4807714743 H 0.0677642000 0 H2_1 H -0.4956595646 -0.0371387928 0.4457201273 H 0.0677642000 0 H3_1 H -0.4257276944 -0.0189827221 0.5089200462 H 0.0677642000 0 N1_1 N -0.1308421247 -0.6641713678 0.4335161537 N 0.6580224000 2 C4_1 C -0.0556396989 -0.6604025182 0.5235971140 C3 -0.0094750000 2 C6_1 C -0.0914546357 -0.4325863376 0.5788742699 C3 -0.1201610000 2 H7_1 H -0.1915649537 -0.2132323043 0.5457403839 H 0.1201610000 0 O0_1 O -0.1828296084 -0.5476922813 0.3947014382 O1 -0.3770620000 2 O1_1 O -0.0888138762 -0.8583480296 0.4307921643 O1 -0.3770620000 2 C5_1 C -0.0411126733 -0.5894811519 0.5717309777 C3 -0.1201610000 2 H4_1 H -0.0179130814 -0.7843081160 0.5168777320 H 0.1201610000 0 H6_1 H -0.0811652801 -0.3714986757 0.6164124333 H 0.1201610000 0 H5_1 H 0.0092662035 -0.6524767164 0.6034371901 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_87 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.2264029943 _cell_length_b 18.0745417936 _cell_length_c 17.7783935429 _cell_angle_alpha 119.8835527784 _cell_angle_beta 92.2904618775 _cell_angle_gamma 92.8862485874 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1025315188 0.9039898780 0.7597922606 S2 -0.0456008000 3 C8_0 C 0.0368375854 1.0112586290 0.8204940238 C3 0.4517458000 2 C11_0 C -0.0895093554 0.8777692273 0.8290763574 C3 0.0995224000 2 N0_0 N 0.1396218571 1.0753165827 0.8053984879 N -0.5066723000 2 C9_0 C -0.1343653654 1.0253037571 0.8920360493 C3 -0.4854364000 2 C1_0 C -0.1129947043 0.7879453313 0.8116216095 C4 -0.1639421000 3 C10_0 C -0.2012829420 0.9488368523 0.8957569228 C3 -0.1193350000 2 C2_0 C 0.3162706544 1.0749461742 0.7419973366 C3 0.4659746000 2 H0_0 H 0.0990618988 1.1375543831 0.8518783737 H 0.3325750000 0 C0_0 C -0.2344682133 1.1059439013 0.9518920848 C2 0.5043514000 1 H1_0 H 0.1176373772 0.7688338094 0.8238553919 H 0.0677642000 0 H2_0 H -0.1989579769 0.7415104556 0.7441658890 H 0.0677642000 0 H3_0 H -0.2780520024 0.7825558987 0.8550935443 H 0.0677642000 0 H8_0 H -0.3318771233 0.9467933231 0.9462649537 H 0.1201610000 0 C3_0 C 0.4231357982 1.1541019896 0.7473288686 C3 -0.3694294000 2 C7_0 C 0.4007285047 0.9992033838 0.6693789492 C3 -0.1393062000 2 N2_0 N -0.3239833430 1.1725095334 1.0006938597 N -0.4826460000 1 N1_0 N 0.3409211733 1.2357043407 0.8151972723 N 0.6580224000 2 C4_0 C 0.6109521314 1.1550166625 0.6844174999 C3 -0.0094750000 2 C6_0 C 0.5843246201 1.0015463349 0.6076505835 C3 -0.1201610000 2 H7_0 H 0.3143141796 0.9370973899 0.6594036343 H 0.1201610000 0 O0_0 O 0.4354562399 1.3020553907 0.8154132804 O1 -0.3770620000 2 O1_0 O 0.1705404183 1.2384826278 0.8735847771 O1 -0.3770620000 2 C5_0 C 0.6937370827 1.0796229795 0.6150468385 C3 -0.1201610000 2 H4_0 H 0.6921692446 1.2163453760 0.6916643907 H 0.1201610000 0 H6_0 H 0.6444282988 0.9413181037 0.5530644818 H 0.1201610000 0 H5_0 H 0.8408122148 1.0820470356 0.5672813185 H 0.1201610000 0 H4_1 H -0.2787771657 0.7965948253 0.5961934088 H 0.1201610000 0 C4_1 C -0.4132371379 0.7374365672 0.5484418350 C3 -0.0094750000 2 C3_1 C -0.3832831612 0.7098654074 0.4598827208 C3 -0.3694294000 2 C5_1 C -0.6027256851 0.6897950908 0.5727950241 C3 -0.1201610000 2 N1_1 N -0.1712071815 0.7612846932 0.4406305543 N 0.6580224000 2 C2_1 C -0.5539866880 0.6328162930 0.3931467613 C3 0.4659746000 2 C6_1 C -0.7692854712 0.6134955435 0.5079533004 C3 -0.1201610000 2 H5_1 H -0.6234406846 0.7096241448 0.6409623066 H 0.1201610000 0 O0_1 O -0.1339772635 0.7389258956 0.3619304544 O1 -0.3770620000 2 O1_1 O -0.0235147370 0.8270376121 0.5015228411 O1 -0.3770620000 2 N0_1 N -0.5346768490 0.6063838018 0.3067727079 N -0.5066723000 2 C7_1 C -0.7481100221 0.5859611762 0.4207051538 C3 -0.1393062000 2 H6_1 H -0.9208676661 0.5762845090 0.5273630908 H 0.1201610000 0 C8_1 C -0.6891162436 0.5334350979 0.2366519196 C3 0.4517458000 2 H0_1 H -0.4063645736 0.6494174736 0.2956101658 H 0.3325750000 0 H7_1 H -0.8855380415 0.5277654432 0.3719712289 H 0.1201610000 0 S0_1 S -0.9235521720 0.5417259361 0.1599749996 S2 -0.0456008000 3 C9_1 C -0.6794904490 0.4477398540 0.2139349945 C3 -0.4854364000 2 C11_1 C -1.0126234888 0.4321945317 0.0977703678 C3 0.0995224000 2 C0_1 C -0.4893092708 0.4217301121 0.2623726300 C2 0.5043514000 1 C10_1 C -0.8675907623 0.3908572595 0.1350691078 C3 -0.1193350000 2 C1_1 C -1.2159575056 0.3944014114 0.0145662054 C4 -0.1639421000 3 N2_1 N -0.3268693583 0.4012204476 0.3025710361 N -0.4826460000 1 H8_1 H -0.8917348829 0.3216518702 0.1064208531 H 0.1201610000 0 H1_1 H -1.0746055646 0.3838880394 -0.0399749902 H 0.0677642000 0 H2_1 H -1.3280358857 0.3319609377 -0.0006681215 H 0.0677642000 0 H3_1 H -1.4046746919 0.4352608468 0.0179792998 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_88 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2501291008 _cell_length_b 3.9228851620 _cell_length_c 41.4116903033 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.9523788213 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1171566238 0.9807397310 0.5890996193 S2 -0.0456008000 3 C8_0 C 0.1064545089 1.1307507802 0.5991070152 C3 0.4517458000 2 C11_0 C -0.1225714372 1.1029782340 0.5486187705 C3 0.0995224000 2 N0_0 N 0.2134587059 1.1118598726 0.6286723448 N -0.5066723000 2 C9_0 C 0.1722509475 1.2790778739 0.5718402643 C3 -0.4854364000 2 C1_0 C -0.2893701381 1.0387580226 0.5246506339 C4 -0.1639421000 3 C10_0 C 0.0404506371 1.2572824798 0.5434185390 C3 -0.1193350000 2 C2_0 C 0.1810827293 0.9776849876 0.6580402946 C3 0.4659746000 2 H0_0 H 0.3471791514 1.2101816569 0.6298791335 H 0.3325750000 0 C0_0 C 0.3465473363 1.4396017455 0.5732615084 C2 0.5043514000 1 H1_0 H -0.3223195618 0.7658771577 0.5224540412 H 0.0677642000 0 H2_0 H -0.2644036121 1.1348144817 0.5006584607 H 0.0677642000 0 H3_0 H -0.4126743367 1.1658808365 0.5319435875 H 0.0677642000 0 H8_0 H 0.0676838022 1.3544336599 0.5198824278 H 0.1201610000 0 C3_0 C 0.3242913754 0.9903891030 0.6851996553 C3 -0.3694294000 2 C7_0 C 0.0112942415 0.8237361400 0.6634929083 C3 -0.1393062000 2 N2_0 N 0.4903800976 1.5788985121 0.5749085363 N -0.4826460000 1 N1_0 N 0.5008335149 1.1497559634 0.6834715078 N 0.6580224000 2 C4_0 C 0.2946954141 0.8521530923 0.7154531078 C3 -0.0094750000 2 C6_0 C -0.0146594088 0.6876547974 0.6934709446 C3 -0.1201610000 2 H7_0 H -0.1031329258 0.8100361877 0.6439727238 H 0.1201610000 0 O0_0 O 0.6159447831 1.1635429637 0.7084036709 O1 -0.3770620000 2 O1_0 O 0.5370591322 1.2781932144 0.6568202888 O1 -0.3770620000 2 C5_0 C 0.1275324898 0.7004546031 0.7197109614 C3 -0.1201610000 2 H4_0 H 0.4066017997 0.8671999593 0.7353787224 H 0.1201610000 0 H6_0 H -0.1470909996 0.5669025058 0.6963814625 H 0.1201610000 0 H5_0 H 0.1078461690 0.5915522125 0.7432241640 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_89 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3128721993 _cell_length_b 3.8653756660 _cell_length_c 37.4732260076 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.5218192909 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4168208893 0.6224930358 0.1130465465 S2 -0.0456008000 3 C8_0 C -0.2146709606 0.7588805029 0.1013027567 C3 0.4517458000 2 C11_0 C -0.4222288221 0.5192213561 0.0682057417 C3 0.0995224000 2 N0_0 N -0.1168282788 0.8637962282 0.1246835762 N -0.5066723000 2 C9_0 C -0.1549080250 0.7263225381 0.0635055028 C3 -0.4854364000 2 C1_0 C -0.5759875057 0.3842649178 0.0589848744 C4 -0.1639421000 3 C10_0 C -0.2738410016 0.5874329834 0.0451929142 C3 -0.1193350000 2 C2_0 C -0.1552768910 0.9904933256 0.1594626455 C3 0.4659746000 2 H0_0 H 0.0094068265 0.8522736114 0.1148397346 H 0.3325750000 0 C0_0 C 0.0050140659 0.8329462106 0.0462167176 C2 0.5043514000 1 H1_0 H -0.6590747737 0.5948998050 0.0548503829 H 0.0677642000 0 H2_0 H -0.6447603487 0.2146353316 0.0804186918 H 0.0677642000 0 H3_0 H -0.5453702058 0.2353518852 0.0335062297 H 0.0677642000 0 H8_0 H -0.2490970075 0.5429798397 0.0158662624 H 0.1201610000 0 C3_0 C -0.0276096604 1.0753805162 0.1784652880 C3 -0.3694294000 2 C7_0 C -0.3196992828 1.0515791272 0.1783902722 C3 -0.1393062000 2 N2_0 N 0.1379036761 0.9269537944 0.0325070946 N -0.4826460000 1 N1_0 N 0.1437330912 1.0257273387 0.1627422417 N 0.6580224000 2 C4_0 C -0.0671791953 1.2114270350 0.2141160769 C3 -0.0094750000 2 C6_0 C -0.3548027898 1.1856899710 0.2133571217 C3 -0.1201610000 2 H7_0 H -0.4210868245 1.0005441420 0.1650041493 H 0.1201610000 0 O0_0 O 0.1855782723 0.9014259122 0.1306763265 O1 -0.3770620000 2 O1_0 O 0.2489191201 1.1028047806 0.1807313937 O1 -0.3770620000 2 C5_0 C -0.2288868221 1.2644993992 0.2318547804 C3 -0.1201610000 2 H4_0 H 0.0344701169 1.2738086402 0.2270309602 H 0.1201610000 0 H6_0 H -0.4832754658 1.2344671483 0.2263854590 H 0.1201610000 0 H5_0 H -0.2573054885 1.3681415311 0.2595597736 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_90 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.4407273857 _cell_length_b 3.8692217935 _cell_length_c 30.6120519761 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.6437283134 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5883569294 1.1552756771 -0.9026854400 S2 -0.0456008000 3 C8_0 C 0.5983657591 1.0574717364 -0.8471713293 C3 0.4517458000 2 C11_0 C 0.5476614267 1.0026961940 -0.9052261107 C3 0.0995224000 2 N0_0 N 0.6280568573 1.1185262519 -0.8202406750 N -0.5066723000 2 C9_0 C 0.5708968774 0.9049029996 -0.8315226190 C3 -0.4854364000 2 C1_0 C 0.5238033435 1.0106684777 -0.9473773551 C4 -0.1639421000 3 C10_0 C 0.5423491787 0.8794118389 -0.8649834996 C3 -0.1193350000 2 C2_0 C 0.6573905108 1.2682772767 -0.8279747375 C3 0.4659746000 2 H0_0 H 0.6292832540 1.0486691292 -0.7872837213 H 0.3325750000 0 C0_0 C 0.5721199814 0.7836156844 -0.7879610689 C2 0.5043514000 1 H1_0 H 0.4999135371 0.8942684250 -0.9423024874 H 0.0677642000 0 H2_0 H 0.5338060969 0.8677834520 -0.9735024351 H 0.0677642000 0 H3_0 H 0.5189235987 1.2754456539 -0.9595616043 H 0.0677642000 0 H8_0 H 0.5186501584 0.7713592392 -0.8589292321 H 0.1201610000 0 C3_0 C 0.6843638336 1.3145868429 -0.7922282168 C3 -0.3694294000 2 C7_0 C 0.6629338804 1.3837326524 -0.8700923600 C3 -0.1393062000 2 N2_0 N 0.5735052252 0.6765468427 -0.7519173259 N -0.4826460000 1 N1_0 N 0.6826004394 1.2020516131 -0.7479624545 N 0.6580224000 2 C4_0 C 0.7145117777 1.4695831264 -0.7994639437 C3 -0.0094750000 2 C6_0 C 0.6928682870 1.5353088484 -0.8765070081 C3 -0.1201610000 2 H7_0 H 0.6436109851 1.3525023092 -0.8986022792 H 0.1201610000 0 O0_0 O 0.6565424017 1.0492385365 -0.7395796006 O1 -0.3770620000 2 O1_0 O 0.7069629294 1.2536213695 -0.7185270740 O1 -0.3770620000 2 C5_0 C 0.7189229400 1.5796519644 -0.8410822993 C3 -0.1201610000 2 H4_0 H 0.7342872085 1.4992344744 -0.7714641482 H 0.1201610000 0 H6_0 H 0.6959304821 1.6200726462 -0.9096493647 H 0.1201610000 0 H5_0 H 0.7425230391 1.6973044606 -0.8459644104 H 0.1201610000 0 N2_1 N 0.5733449380 1.4529063939 -1.0030899858 N -0.4826460000 1 C0_1 C 0.5721997998 1.5591871226 -1.0391376153 C2 0.5043514000 1 C9_1 C 0.5711686403 1.6831556895 -1.0825328754 C3 -0.4854364000 2 C8_1 C 0.5992484942 1.8189356689 -1.0985357529 C3 0.4517458000 2 C10_1 C 0.5421033887 1.6798787816 -1.1153684876 C3 -0.1193350000 2 S0_1 S 0.5890163936 1.9308626481 -1.1535586129 S2 -0.0456008000 3 N0_1 N 0.6297512073 1.8508353244 -1.0724544914 N -0.5066723000 2 C11_1 C 0.5475696032 1.8048994956 -1.1554566268 C3 0.0995224000 2 H8_1 H 0.5179063449 1.5878045951 -1.1089327272 H 0.1201610000 0 C2_1 C 0.6597346947 1.9806094143 -1.0807299344 C3 0.4659746000 2 H0_1 H 0.6314159193 1.7647148750 -1.0400847338 H 0.3325750000 0 C1_1 C 0.5234381626 1.8351071316 -1.1971650992 C4 -0.1639421000 3 C3_1 C 0.6880127501 1.9866289424 -1.0462293554 C3 -0.3694294000 2 C7_1 C 0.6647456129 2.1129610326 -1.1222392293 C3 -0.1393062000 2 H1_1 H 0.5324761104 1.6929679735 -1.2241028158 H 0.0677642000 0 H2_1 H 0.5198558485 2.1049028062 -1.2080103033 H 0.0677642000 0 H3_1 H 0.4990613754 1.7298933601 -1.1922316764 H 0.0677642000 0 N1_1 N 0.6867273910 1.8560349604 -1.0026460081 N 0.6580224000 2 C4_1 C 0.7189186575 2.1188204394 -1.0541496516 C3 -0.0094750000 2 C6_1 C 0.6953248762 2.2465673165 -1.1291231209 C3 -0.1201610000 2 H7_1 H 0.6445668679 2.1089897276 -1.1500246081 H 0.1201610000 0 O0_1 O 0.6599936002 1.7186026264 -0.9939603361 O1 -0.3770620000 2 O1_1 O 0.7120571668 1.8776437104 -0.9739945565 O1 -0.3770620000 2 C5_1 C 0.7226598156 2.2516637721 -1.0949584045 C3 -0.1201610000 2 H4_1 H 0.7399196028 2.1092010362 -1.0275384793 H 0.1201610000 0 H6_1 H 0.6978937164 2.3462543601 -1.1617307100 H 0.1201610000 0 H5_1 H 0.7467506189 2.3554653358 -1.1001961122 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_91 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I b a 2' _symmetry_Int_Tables_number 45 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,-y+1/2,z+1/2 7 x,-y,z+1/2 8 -x,y,z+1/2 _cell_length_a 25.7496233125 _cell_length_b 8.1426378434 _cell_length_c 22.7419919821 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2811498973 -0.6862532084 0.2499880529 S2 -0.0456008000 3 C8_0 C 0.3139389699 -0.8278791302 0.2071093414 C3 0.4517458000 2 C11_0 C 0.2951946899 -0.7910783556 0.3148196958 C3 0.0995224000 2 N0_0 N 0.3155160206 -0.8309371361 0.1466992415 N -0.5066723000 2 C9_0 C 0.3346384373 -0.9521226848 0.2425433160 C3 -0.4854364000 2 C1_0 C 0.2774761156 -0.7252871603 0.3725770138 C4 -0.1639421000 3 C10_0 C 0.3234572472 -0.9298895037 0.3036341773 C3 -0.1193350000 2 C2_0 C 0.3145446459 -0.7040415305 0.1069845720 C3 0.4659746000 2 H0_0 H 0.3170323508 -0.9437899116 0.1258943614 H 0.3325750000 0 C0_0 C 0.3636389817 -1.0818449318 0.2180404606 C2 0.5043514000 1 H1_0 H 0.2349883112 -0.7148092849 0.3748462560 H 0.0677642000 0 H2_0 H 0.2935408818 -0.6023874523 0.3811473130 H 0.0677642000 0 H3_0 H 0.2901801676 -0.8088087933 0.4076433970 H 0.0677642000 0 H8_0 H 0.3362900714 -1.0152955777 0.3374782178 H 0.1201610000 0 C3_0 C 0.3117012162 -0.7362734246 0.0450859853 C3 -0.3694294000 2 C7_0 C 0.3176723338 -0.5382292605 0.1245634473 C3 -0.1393062000 2 N2_0 N 0.3877530897 -1.1862344666 0.1953916373 N -0.4826460000 1 N1_0 N 0.3086013360 -0.9000063352 0.0217858423 N 0.6580224000 2 C4_0 C 0.3121333796 -0.6066911995 0.0042652831 C3 -0.0094750000 2 C6_0 C 0.3180550976 -0.4126175098 0.0836853888 C3 -0.1201610000 2 H7_0 H 0.3219255423 -0.5087398497 0.1709750693 H 0.1201610000 0 O0_0 O 0.3109477031 -1.0211598843 0.0567741232 O1 -0.3770620000 2 O1_0 O 0.3036540924 -0.9204401076 -0.0320640606 O1 -0.3770620000 2 C5_0 C 0.3150982016 -0.4456676214 0.0231672405 C3 -0.1201610000 2 H4_0 H 0.3106681382 -0.6380507964 -0.0422097525 H 0.1201610000 0 H6_0 H 0.3218512545 -0.2864400702 0.0987968442 H 0.1201610000 0 H5_0 H 0.3153955443 -0.3448654740 -0.0082538993 H 0.1201610000 0 C10_1 C 0.4286769094 -0.5535735766 0.2466419290 C3 -0.1193350000 2 C9_1 C 0.4185070815 -0.5278078632 0.3078190320 C3 -0.4854364000 2 C11_1 C 0.4556170566 -0.6950629469 0.2357751646 C3 0.0995224000 2 H8_1 H 0.4163476946 -0.4683099885 0.2125199489 H 0.1201610000 0 C0_1 C 0.3898632372 -0.3966168769 0.3319252042 C2 0.5043514000 1 C8_1 C 0.4386519528 -0.6520305361 0.3436841475 C3 0.4517458000 2 S0_1 S 0.4699829805 -0.7972189740 0.3009894603 S2 -0.0456008000 3 C1_1 C 0.4724769356 -0.7650938967 0.1782931919 C4 -0.1639421000 3 N2_1 N 0.3658681849 -0.2912626298 0.3541494447 N -0.4826460000 1 N0_1 N 0.4372781100 -0.6483751871 0.4041683991 N -0.5066723000 2 H1_1 H 0.4615364724 -0.6807013876 0.1427829896 H 0.0677642000 0 H2_1 H 0.4543921686 -0.8854500739 0.1701619518 H 0.0677642000 0 H3_1 H 0.5148497982 -0.7813756311 0.1767174597 H 0.0677642000 0 C2_1 C 0.4358457978 -0.7757001783 0.4437843237 C3 0.4659746000 2 H0_1 H 0.4363239308 -0.5355450295 0.4249725357 H 0.3325750000 0 C3_1 C 0.4378497686 -0.7446583010 0.5057658995 C3 -0.3694294000 2 C7_1 C 0.4311012720 -0.9408590967 0.4260064446 C3 -0.1393062000 2 N1_1 N 0.4412214600 -0.5817523705 0.5296665664 N 0.6580224000 2 C4_1 C 0.4360835961 -0.8747001880 0.5463313979 C3 -0.0094750000 2 C6_1 C 0.4297190811 -1.0671908680 0.4665945318 C3 -0.1201610000 2 H7_1 H 0.4271949807 -0.9695502659 0.3795032152 H 0.1201610000 0 O0_1 O 0.4440089576 -0.5631375022 0.5837480011 O1 -0.3770620000 2 O1_1 O 0.4410910403 -0.4593789987 0.4949656059 O1 -0.3770620000 2 C5_1 C 0.4327926564 -1.0353648281 0.5271648148 C3 -0.1201610000 2 H4_1 H 0.4367235654 -0.8438623141 0.5928733820 H 0.1201610000 0 H6_1 H 0.4251391310 -1.1927137970 0.4510498269 H 0.1201610000 0 H5_1 H 0.4318760042 -1.1365765197 0.5584364962 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_92 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9314438480 _cell_length_b 7.2506271534 _cell_length_c 41.3417430985 _cell_angle_alpha 86.9001609155 _cell_angle_beta 95.0382466008 _cell_angle_gamma 89.9041196972 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5645863922 0.2926425047 0.5890189724 S2 -0.0456008000 3 C8_0 C 0.7249838123 0.5058143654 0.5990006587 C3 0.4517458000 2 C11_0 C 0.6464678435 0.3278335308 0.5484817369 C3 0.0995224000 2 N0_0 N 0.7362961364 0.5829270730 0.6285980127 N -0.5066723000 2 C9_0 C 0.8461099681 0.5988274229 0.5716686659 C3 -0.4854364000 2 C1_0 C 0.5578469393 0.1852903774 0.5245452347 C4 -0.1639421000 3 C10_0 C 0.7956949649 0.4958546041 0.5432340954 C3 -0.1193350000 2 C2_0 C 0.6311500160 0.5213607928 0.6580095644 C3 0.4659746000 2 H0_0 H 0.8371342355 0.7149667207 0.6298136460 H 0.3325750000 0 C0_0 C 1.0077041489 0.7715636613 0.5729771326 C2 0.5043514000 1 H1_0 H 0.6338879281 0.2333852254 0.5006078672 H 0.0677642000 0 H2_0 H 0.2828556237 0.1566514444 0.5222322657 H 0.0677642000 0 H3_0 H 0.6881847681 0.0537174237 0.5319142398 H 0.0677642000 0 H8_0 H 0.8689721617 0.5468862045 0.5196538769 H 0.1201610000 0 C3_0 C 0.6724526600 0.6368964641 0.6852194429 C3 -0.3694294000 2 C7_0 C 0.4811219253 0.3466864929 0.6634854929 C3 -0.1393062000 2 N2_0 N 1.1481846816 0.9136572932 0.5745108387 N -0.4826460000 1 N1_0 N 0.8316898175 0.8145496108 0.6834642107 N 0.6580224000 2 C4_0 C 0.5643259932 0.5771204926 0.7155317931 C3 -0.0094750000 2 C6_0 C 0.3751494235 0.2907468942 0.6935281628 C3 -0.1201610000 2 H7_0 H 0.4464897272 0.2522875426 0.6439168893 H 0.1201610000 0 O0_0 O 0.8717143868 0.9042819497 0.7084262602 O1 -0.3770620000 2 O1_0 O 0.9337388717 0.8773330955 0.6567652033 O1 -0.3770620000 2 C5_0 C 0.4155143811 0.4062769085 0.7198218416 C3 -0.1201610000 2 H4_0 H 0.6001914375 0.6687590479 0.7354788534 H 0.1201610000 0 H6_0 H 0.2563850772 0.1557647385 0.6964480240 H 0.1201610000 0 H5_0 H 0.3300993081 0.3632149198 0.7433911407 H 0.1201610000 0 H5_1 H 0.8423568807 0.1308869095 0.7565824806 H 0.1201610000 0 C5_1 C 0.9738238807 0.0886462072 0.7800918715 C3 -0.1201610000 2 C4_1 C 1.1305373938 -0.0824582632 0.7844729898 C3 -0.0094750000 2 C6_1 C 0.9854628800 0.2055237886 0.8062132033 C3 -0.1201610000 2 C3_1 C 1.2980060848 -0.1411440049 0.8147138681 C3 -0.3694294000 2 H4_1 H 1.1271347053 -0.1751175448 0.7646533317 H 0.1201610000 0 C7_1 C 1.1505145742 0.1507286123 0.8361722895 C3 -0.1393062000 2 H6_1 H 0.8613286748 0.3407013541 0.8032226497 H 0.1201610000 0 N1_1 N 1.4600499268 -0.3191525035 0.8165541903 N 0.6580224000 2 C2_1 C 1.3106616238 -0.0241693798 0.8417451048 C3 0.4659746000 2 H7_1 H 1.1549475494 0.2462708795 0.8555885744 H 0.1201610000 0 O0_1 O 1.4509677314 -0.4100201182 0.7917163209 O1 -0.3770620000 2 O1_1 O 1.6140001841 -0.3811529380 0.8431926017 O1 -0.3770620000 2 N0_1 N 1.4734178200 -0.0846124998 0.8710861961 N -0.5066723000 2 C8_1 C 1.5204900660 -0.0059281261 0.9005370293 C3 0.4517458000 2 H0_1 H 1.5714017411 -0.2170412167 0.8699759373 H 0.3325750000 0 S0_1 S 1.3776233726 0.2075877608 0.9104029117 S2 -0.0456008000 3 C9_1 C 1.6964132272 -0.0976297882 0.9278092447 C3 -0.4854364000 2 C11_1 C 1.5393687544 0.1741286075 0.9508375687 C3 0.0995224000 2 C0_1 C 1.8565319253 -0.2703897318 0.9264925786 C2 0.5043514000 1 C10_1 C 1.7013914147 0.0066701218 0.9561164124 C3 -0.1193350000 2 C1_1 C 1.4948769494 0.3171204001 0.9747112618 C4 -0.1639421000 3 N2_1 N 1.9942647252 -0.4126151191 0.9248513908 N -0.4826460000 1 H8_1 H 1.8235936448 -0.0426072002 0.9796060463 H 0.1201610000 0 H1_1 H 1.6086631338 0.4488567097 0.9671387298 H 0.0677642000 0 H2_1 H 1.2240873005 0.3448797023 0.9772657207 H 0.0677642000 0 H3_1 H 1.6180363541 0.2698577479 0.9985899803 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_93 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.8719562067 _cell_length_b 3.9104573611 _cell_length_c 75.9772128796 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2088350426 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2323509114 0.8350079073 0.0804888351 S2 -0.0456008000 3 C8_0 C 0.1266971161 0.8040009695 0.0755112584 C3 0.4517458000 2 C11_0 C 0.2179631591 0.6447377402 0.1010148825 C3 0.0995224000 2 N0_0 N 0.0881301194 0.9102939835 0.0604284744 N -0.5066723000 2 C9_0 C 0.0821687683 0.6466415725 0.0894110280 C3 -0.4854364000 2 C1_0 C 0.2903463297 0.5868085893 0.1129515237 C4 -0.1639421000 3 C10_0 C 0.1352444440 0.5587398163 0.1037389073 C3 -0.1193350000 2 C2_0 C 0.1181322159 1.0765363450 0.0457475211 C3 0.4659746000 2 H0_0 H 0.0240430719 0.8615983712 0.0594668365 H 0.3325750000 0 C0_0 C -0.0048351671 0.5789896149 0.0889091605 C2 0.5043514000 1 H1_0 H 0.3199217337 0.8280089139 0.1169336886 H 0.0677642000 0 H2_0 H 0.3396630085 0.4314951323 0.1065420348 H 0.0677642000 0 H3_0 H 0.2680959637 0.4536866572 0.1248547965 H 0.0677642000 0 H8_0 H 0.1123843741 0.4311838755 0.1155950053 H 0.1201610000 0 C3_0 C 0.0621594890 1.1571733375 0.0316588378 C3 -0.3694294000 2 C7_0 C 0.2031091507 1.1775742097 0.0435314646 C3 -0.1393062000 2 N2_0 N -0.0772057272 0.5216773563 0.0883548002 N -0.4826460000 1 N1_0 N -0.0258888966 1.0739658706 0.0321588326 N 0.6580224000 2 C4_0 C 0.0922315254 1.3220055460 0.0163934573 C3 -0.0094750000 2 C6_0 C 0.2311416723 1.3439630657 0.0284614535 C3 -0.1201610000 2 H7_0 H 0.2485451735 1.1260871146 0.0537689902 H 0.1201610000 0 O0_0 O -0.0560294480 0.9094963363 0.0451813895 O1 -0.3770620000 2 O1_0 O -0.0713624095 1.1642996265 0.0197260122 O1 -0.3770620000 2 C5_0 C 0.1757118578 1.4155711234 0.0147005613 C3 -0.1201610000 2 H4_0 H 0.0483476366 1.3712294900 0.0058731001 H 0.1201610000 0 H6_0 H 0.2972629120 1.4181298125 0.0274293493 H 0.1201610000 0 H5_0 H 0.1974219034 1.5435474272 0.0027645509 H 0.1201610000 0 H8_1 H 0.1610330356 0.9301858685 0.1338329839 H 0.1201610000 0 C10_1 C 0.1383249711 1.0582191885 0.1456867397 C3 -0.1193350000 2 C9_1 C 0.1915661353 1.1467402688 0.1599747042 C3 -0.4854364000 2 C11_1 C 0.0556203520 1.1439090802 0.1484577453 C3 0.0995224000 2 C0_1 C 0.2786056847 1.0797140374 0.1604303245 C2 0.5043514000 1 C8_1 C 0.1472045349 1.3049715096 0.1738692215 C3 0.4517458000 2 S0_1 S 0.0414437246 1.3346748118 0.1689780141 S2 -0.0456008000 3 C1_1 C -0.0168727364 1.0848023299 0.1365671525 C4 -0.1639421000 3 N2_1 N 0.3509880993 1.0225428572 0.1609653361 N -0.4826460000 1 N0_1 N 0.1863697333 1.4188690204 0.1887428030 N -0.5066723000 2 H1_1 H -0.0470287115 1.3254297747 0.1326843065 H 0.0677642000 0 H2_1 H 0.0054474813 0.9539070761 0.1246033709 H 0.0677642000 0 H3_1 H -0.0657347422 0.9270495009 0.1429685548 H 0.0677642000 0 C2_1 C 0.1564139634 1.5835679682 0.2034694971 C3 0.4659746000 2 H0_1 H 0.2512900977 1.3886262836 0.1891915500 H 0.3325750000 0 C3_1 C 0.2137353437 1.6950754978 0.2167433383 C3 -0.3694294000 2 C7_1 C 0.0700812351 1.6537598135 0.2064901924 C3 -0.1393062000 2 N1_1 N 0.3032286999 1.6437273764 0.2153780200 N 0.6580224000 2 C4_1 C 0.1838531532 1.8626666018 0.2319637472 C3 -0.0094750000 2 C6_1 C 0.0420958113 1.8192539365 0.2215780824 C3 -0.1201610000 2 H7_1 H 0.0234310321 1.5744039803 0.1969833828 H 0.1201610000 0 O0_1 O 0.3333934821 1.4753615795 0.2025147869 O1 -0.3770620000 2 O1_1 O 0.3495997786 1.7651370572 0.2269430104 O1 -0.3770620000 2 C5_1 C 0.0989271539 1.9239901378 0.2345159036 C3 -0.1201610000 2 H4_1 H 0.2298607982 1.9434392432 0.2415825373 H 0.1201610000 0 H6_1 H -0.0251461457 1.8691396096 0.2231440086 H 0.1201610000 0 H5_1 H 0.0775723743 2.0561955997 0.2463578688 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_94 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.4116913950 _cell_length_b 3.9983377435 _cell_length_c 37.9123939606 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1142152120 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3539560292 0.2599147248 0.1721416930 S2 -0.0456008000 3 C8_0 C -0.4589361457 0.3177323358 0.1572104148 C3 0.4517458000 2 C11_0 C -0.3747566862 0.4581797110 0.2120940474 C3 0.0995224000 2 N0_0 N -0.4945736888 0.2113484477 0.1260163564 N -0.5066723000 2 C9_0 C -0.5077087859 0.4926761798 0.1824548850 C3 -0.4854364000 2 C1_0 C -0.3054668151 0.5000797402 0.2392129175 C4 -0.1639421000 3 C10_0 C -0.4587149202 0.5685747167 0.2134078832 C3 -0.1193350000 2 C2_0 C -0.4609826345 0.0358845566 0.0982044328 C3 0.4659746000 2 H0_0 H -0.5602533275 0.2582551323 0.1223818569 H 0.3325750000 0 C0_0 C -0.5943618099 0.5895742952 0.1765901447 C2 0.5043514000 1 H1_0 H -0.2493715630 0.6354884308 0.2284775522 H 0.0677642000 0 H2_0 H -0.2818139372 0.2593548688 0.2493082805 H 0.0677642000 0 H3_0 H -0.3315502093 0.6421508717 0.2615786782 H 0.0677642000 0 H8_0 H -0.4852016039 0.7074856105 0.2355913472 H 0.1201610000 0 C3_0 C -0.5164000307 -0.0626170379 0.0695820024 C3 -0.3694294000 2 C7_0 C -0.3727662223 -0.0569039246 0.0957946677 C3 -0.1393062000 2 N2_0 N -0.6659005157 0.6734915755 0.1708828491 N -0.4826460000 1 N1_0 N -0.6074837722 0.0112604763 0.0686051127 N 0.6580224000 2 C4_0 C -0.4827967380 -0.2378126407 0.0405287193 C3 -0.0094750000 2 C6_0 C -0.3413736254 -0.2330068568 0.0671178844 C3 -0.1201610000 2 H7_0 H -0.3268989790 0.0152412183 0.1162367017 H 0.1201610000 0 O0_0 O -0.6406032518 0.1908143035 0.0925648077 O1 -0.3770620000 2 O1_0 O -0.6524422596 -0.1026568514 0.0439182074 O1 -0.3770620000 2 C5_0 C -0.3961414181 -0.3232968424 0.0390335666 C3 -0.1201610000 2 H4_0 H -0.5277713336 -0.3004273713 0.0194406424 H 0.1201610000 0 H6_0 H -0.2728940979 -0.2995470776 0.0667607972 H 0.1201610000 0 H5_0 H -0.3706998153 -0.4599994666 0.0164740885 H 0.1201610000 0 O1_1 O -0.1574373259 0.0577747932 0.2043475681 O1 -0.3770620000 2 N1_1 N -0.1113571288 -0.0638111993 0.1804676057 N 0.6580224000 2 O0_1 O -0.1436752218 -0.2474120852 0.1566315487 O1 -0.3770620000 2 C3_1 C -0.0200161467 0.0051834141 0.1804008315 C3 -0.3694294000 2 C2_1 C 0.0368355466 -0.1081361243 0.1529530364 C3 0.4659746000 2 C4_1 C 0.0124972412 0.1901702894 0.2090823383 C3 -0.0094750000 2 N0_1 N 0.0042463946 -0.2885156147 0.1252544211 N -0.5066723000 2 C7_1 C 0.1255468998 -0.0252487453 0.1563404217 C3 -0.1393062000 2 C5_1 C 0.0997185592 0.2652373814 0.2115667211 C3 -0.1201610000 2 H4_1 H -0.0334451200 0.2726835931 0.2290137509 H 0.1201610000 0 C8_1 C 0.0408690679 -0.3975794432 0.0944047283 C3 0.4517458000 2 H0_1 H -0.0618988720 -0.3293800169 0.1281731651 H 0.3325750000 0 C6_1 C 0.1560516872 0.1563691790 0.1848167231 C3 -0.1201610000 2 H7_1 H 0.1724277601 -0.1121983110 0.1370175149 H 0.1201610000 0 H5_1 H 0.1242293216 0.4082701129 0.2339198213 H 0.1201610000 0 S0_1 S 0.1456605523 -0.3337113866 0.0796713425 S2 -0.0456008000 3 C9_1 C -0.0070653273 -0.5762384354 0.0691107522 C3 -0.4854364000 2 H6_1 H 0.2250225976 0.2141155171 0.1859967321 H 0.1201610000 0 C11_1 C 0.1255815412 -0.5319778418 0.0396214368 C3 0.0995224000 2 C0_1 C -0.0931519574 -0.6807697870 0.0747225982 C2 0.5043514000 1 C10_1 C 0.0421751038 -0.6477139401 0.0382197525 C3 -0.1193350000 2 C1_1 C 0.1947443157 -0.5676531430 0.0124852661 C4 -0.1639421000 3 N2_1 N -0.1641040855 -0.7728991980 0.0800839984 N -0.4826460000 1 H8_1 H 0.0158347205 -0.7823915681 0.0157283520 H 0.1201610000 0 H1_1 H 0.2177303948 -0.3242780344 0.0028488001 H 0.0677642000 0 H2_1 H 0.2510801012 -0.7036522172 0.0230407055 H 0.0677642000 0 H3_1 H 0.1689241650 -0.7081207290 -0.0100989899 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_95 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 47.3612891622 _cell_length_b 3.9047543393 _cell_length_c 40.4888605336 _cell_angle_alpha 90.0000000000 _cell_angle_beta 141.0206214429 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1553419682 0.8810193995 0.4932066102 S2 -0.0456008000 3 C8_0 C 0.0997622870 0.7652228008 0.4473005901 C3 0.4517458000 2 C11_0 C 0.1572598338 0.7341794397 0.4544150513 C3 0.0995224000 2 N0_0 N 0.0729214413 0.8149497079 0.4499300790 N -0.5066723000 2 C9_0 C 0.0837096734 0.6098953596 0.4037302051 C3 -0.4854364000 2 C1_0 C 0.1991442804 0.7615994854 0.4725827305 C4 -0.1639421000 3 C10_0 C 0.1168692393 0.5975853638 0.4085002573 C3 -0.1193350000 2 C2_0 C 0.0807191502 0.9629233945 0.4871791551 C3 0.4659746000 2 H0_0 H 0.0398348919 0.7337610615 0.4178239605 H 0.3325750000 0 C0_0 C 0.0400599280 0.4752553791 0.3614731299 C2 0.5043514000 1 H1_0 H 0.1935330488 0.6502051030 0.4429302459 H 0.0677642000 0 H2_0 H 0.2270144096 0.6258274052 0.5098798276 H 0.0677642000 0 H3_0 H 0.2097891560 1.0289383610 0.4791074531 H 0.0677642000 0 H8_0 H 0.1105638168 0.4893584250 0.3784735812 H 0.1201610000 0 C3_0 C 0.0448820873 0.9877668146 0.4781966452 C3 -0.3694294000 2 C7_0 C 0.1228373316 1.0964895211 0.5350905865 C3 -0.1393062000 2 N2_0 N 0.0038330323 0.3589270822 0.3272925265 N -0.4826460000 1 N1_0 N 0.0008294980 0.8531131861 0.4321151485 N 0.6580224000 2 C4_0 C 0.0521071387 1.1398287481 0.5157539184 C3 -0.0094750000 2 C6_0 C 0.1292070883 1.2453126943 0.5715684202 C3 -0.1201610000 2 H7_0 H 0.1513437013 1.0822269734 0.5443075574 H 0.1201610000 0 O0_0 O -0.0075992454 0.7063293186 0.3972077242 O1 -0.3770620000 2 O1_0 O -0.0284707010 0.8790442079 0.4273358422 O1 -0.3770620000 2 C5_0 C 0.0937642527 1.2667816552 0.5621509656 C3 -0.1201610000 2 H4_0 H 0.0241873919 1.1538206732 0.5075593913 H 0.1201610000 0 H6_0 H 0.1621970202 1.3476705582 0.6077374335 H 0.1201610000 0 H5_0 H 0.0986935631 1.3821304371 0.5908199817 H 0.1201610000 0 N2_1 N 0.2533933771 1.2269962205 0.5786145691 N -0.4826460000 1 C0_1 C 0.2892552572 1.3489020676 0.6130622180 C2 0.5043514000 1 C9_1 C 0.3326666287 1.4882508371 0.6551151883 C3 -0.4854364000 2 C8_1 C 0.3487599146 1.6472571328 0.6985297316 C3 0.4517458000 2 C10_1 C 0.3655647398 1.4768042707 0.6594413222 C3 -0.1193350000 2 S0_1 S 0.4042183494 1.7658326904 0.7438736077 S2 -0.0456008000 3 N0_1 N 0.3219952678 1.7018864473 0.7012296857 N -0.5066723000 2 C11_1 C 0.4059013723 1.6168506151 0.7049371205 C3 0.0995224000 2 H8_1 H 0.3590817429 1.3661908478 0.6293774022 H 0.1201610000 0 C2_1 C 0.3299585787 1.8560939073 0.7383046376 C3 0.4659746000 2 H0_1 H 0.2886512764 1.6277735157 0.6688294189 H 0.3325750000 0 C1_1 C 0.4476040692 1.6450884058 0.7227170460 C4 -0.1639421000 3 C3_1 C 0.2939267897 1.8996100180 0.7287401494 C3 -0.3694294000 2 C7_1 C 0.3726511998 1.9771486055 0.7868777807 C3 -0.1393062000 2 H1_1 H 0.4755846155 1.5106051469 0.7601525796 H 0.0677642000 0 H2_1 H 0.4580309408 1.9126283224 0.7288052892 H 0.0677642000 0 H3_1 H 0.4418542380 1.5317914865 0.6930371424 H 0.0677642000 0 N1_1 N 0.2495002124 1.7708497377 0.6825774848 N 0.6580224000 2 C4_1 C 0.3012149411 2.0650785794 0.7657231704 C3 -0.0094750000 2 C6_1 C 0.3790468983 2.1400057439 0.8226977793 C3 -0.1201610000 2 H7_1 H 0.4017253260 1.9388818570 0.7975099160 H 0.1201610000 0 O0_1 O 0.2407962947 1.6170953612 0.6478232914 O1 -0.3770620000 2 O1_1 O 0.2201938100 1.8081157325 0.6776447612 O1 -0.3770620000 2 C5_1 C 0.3431795822 2.1881020299 0.8121584001 C3 -0.1201610000 2 H4_1 H 0.2729883884 2.0935916992 0.7568472818 H 0.1201610000 0 H6_1 H 0.4125703006 2.2305688767 0.8595208346 H 0.1201610000 0 H5_1 H 0.3480137347 2.3198138021 0.8399868091 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_96 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8648013090 _cell_length_b 36.6172346064 _cell_length_c 9.1729798200 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.1308335721 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0669369921 0.8871666348 0.8079439689 S2 -0.0456008000 3 C8_0 C -0.1223012033 0.8988251894 0.6170551578 C3 0.4517458000 2 C11_0 C -0.1226311523 0.9319640691 0.8564658759 C3 0.0995224000 2 N0_0 N -0.1381620990 0.8754006671 0.4967175004 N -0.5066723000 2 C9_0 C -0.1790161611 0.9365702198 0.5936600224 C3 -0.4854364000 2 C1_0 C -0.0958279195 0.9411835030 1.0190178869 C4 -0.1639421000 3 C10_0 C -0.1812489144 0.9549155883 0.7302560569 C3 -0.1193350000 2 C2_0 C -0.0063758809 0.8406541919 0.5020409181 C3 0.4659746000 2 H0_0 H -0.2677470897 0.8851322864 0.3797829701 H 0.3325750000 0 C0_0 C -0.2159849745 0.9538194364 0.4504897054 C2 0.5043514000 1 H1_0 H 0.2024323827 0.9450647150 1.1069896107 H 0.0677642000 0 H2_0 H -0.2204262543 0.9198712129 1.0660480804 H 0.0677642000 0 H3_0 H -0.2488470612 0.9667597620 1.0131759410 H 0.0677642000 0 H8_0 H -0.2232419453 0.9842075478 0.7336906959 H 0.1201610000 0 C3_0 C -0.0705565911 0.8214036481 0.3561479246 C3 -0.3694294000 2 C7_0 C 0.2044245546 0.8220097300 0.6486413069 C3 -0.1393062000 2 N2_0 N -0.2415676379 0.9674585879 0.3308685320 N -0.4826460000 1 N1_0 N -0.2780380449 0.8369655712 0.1995496443 N 0.6580224000 2 C4_0 C 0.0691091393 0.7856858424 0.3618166470 C3 -0.0094750000 2 C6_0 C 0.3402763111 0.7870722888 0.6505464535 C3 -0.1201610000 2 H7_0 H 0.2705031323 0.8356010417 0.7628643167 H 0.1201610000 0 O0_0 O -0.4115039809 0.8690596979 0.1882564097 O1 -0.3770620000 2 O1_0 O -0.3260718250 0.8188140989 0.0770973369 O1 -0.3770620000 2 C5_0 C 0.2705252787 0.7682463680 0.5068619281 C3 -0.1201610000 2 H4_0 H 0.0131294249 0.7725237346 0.2476716596 H 0.1201610000 0 H6_0 H 0.5089705644 0.7743000473 0.7667162759 H 0.1201610000 0 H5_0 H 0.3762732508 0.7405199832 0.5101569643 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_97 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8938072661 _cell_length_b 7.9623476923 _cell_length_c 19.5876482325 _cell_angle_alpha 80.7901634502 _cell_angle_beta 90.4582638228 _cell_angle_gamma 100.3680923048 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3515033386 0.3848315128 0.8224034872 S2 -0.0456008000 3 C8_0 C 0.4912624078 0.6059108256 0.8020793720 C3 0.4517458000 2 C11_0 C 0.5283568800 0.3755728656 0.9044601743 C3 0.0995224000 2 N0_0 N 0.4387785988 0.7112805362 0.7418532668 N -0.5066723000 2 C9_0 C 0.6755574706 0.6691238351 0.8573572412 C3 -0.4854364000 2 C1_0 C 0.5008429538 0.2080008121 0.9524118571 C4 -0.1639421000 3 C10_0 C 0.6910331175 0.5361976091 0.9149782134 C3 -0.1193350000 2 C2_0 C 0.2610997873 0.6785800022 0.6833446702 C3 0.4659746000 2 H0_0 H 0.5485057658 0.8414096998 0.7379849847 H 0.3325750000 0 C0_0 C 0.8343846581 0.8433881521 0.8548455922 C2 0.5043514000 1 H1_0 H 0.2282425293 0.1480201318 0.9659040822 H 0.0677642000 0 H2_0 H 0.6372532924 0.2297550528 1.0003626548 H 0.0677642000 0 H3_0 H 0.6174168696 0.1145047108 0.9288909311 H 0.0677642000 0 H8_0 H 0.8208923142 0.5608295478 0.9626494435 H 0.1201610000 0 C3_0 C 0.2482850697 0.8169519461 0.6271031380 C3 -0.3694294000 2 C7_0 C 0.0837545585 0.5124762159 0.6745554601 C3 -0.1393062000 2 N2_0 N 0.9710321710 0.9879734324 0.8524136702 N -0.4826460000 1 N1_0 N 0.4160760940 0.9922980913 0.6286883622 N 0.6580224000 2 C4_0 C 0.0708596505 0.7850890054 0.5664615509 C3 -0.0094750000 2 C6_0 C -0.0935240037 0.4844289010 0.6146453810 C3 -0.1201610000 2 H7_0 H 0.0831620376 0.4023135244 0.7152840341 H 0.1201610000 0 O0_0 O 0.5928532296 1.0279395165 0.6808466019 O1 -0.3770620000 2 O1_0 O 0.3868388267 1.1066610026 0.5784948933 O1 -0.3770620000 2 C5_0 C -0.1000940609 0.6211753339 0.5599321669 C3 -0.1201610000 2 H4_0 H 0.0746422199 0.8923896508 0.5244872913 H 0.1201610000 0 H6_0 H -0.2279291281 0.3539663407 0.6105686741 H 0.1201610000 0 H5_0 H -0.2373165351 0.6000237556 0.5126057792 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_98 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9764795457 _cell_length_b 7.2134927241 _cell_length_c 82.0357496465 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9299007408 0.0557412382 0.9560179181 S2 -0.0456008000 3 C8_0 C 0.7776265589 0.2730938010 0.9511657513 C3 0.4517458000 2 C11_0 C 0.7973484884 0.0730507903 0.9761569530 C3 0.0995224000 2 N0_0 N 0.8019717682 0.3635482707 0.9365320117 N -0.5066723000 2 C9_0 C 0.6210610146 0.3538379929 0.9647722465 C3 -0.4854364000 2 C1_0 C 0.8639370550 -0.0785359955 0.9880617035 C4 -0.1639421000 3 C10_0 C 0.6371467673 0.2381015912 0.9788538185 C3 -0.1193350000 2 C2_0 C 0.9420610924 0.3147129830 0.9219108625 C3 0.4659746000 2 H0_0 H 0.7029243728 0.4966799576 0.9360492022 H 0.3325750000 0 C0_0 C 0.4580084669 0.5266935113 0.9640193333 C2 0.5043514000 1 H1_0 H 0.7728957760 -0.2124233676 0.9835221835 H 0.0677642000 0 H2_0 H 0.7362481744 -0.0479116797 0.9996200095 H 0.0677642000 0 H3_0 H 1.1341590070 -0.0942376194 0.9904718024 H 0.0677642000 0 H8_0 H 0.5290344246 0.2761518620 0.9905624788 H 0.1201610000 0 C3_0 C 0.9339524301 0.4426676421 0.9085046976 C3 -0.3694294000 2 C7_0 C 1.0980586071 0.1416566527 0.9190533668 C3 -0.1393062000 2 N2_0 N 0.3179333993 0.6692111246 0.9630327312 N -0.4826460000 1 N1_0 N 0.7733198367 0.6203111536 0.9094848194 N 0.6580224000 2 C4_0 C 1.0782371486 0.3958860164 0.8934177192 C3 -0.0094750000 2 C6_0 C 1.2401909101 0.0986858133 0.9041120076 C3 -0.1201610000 2 H7_0 H 1.1083462516 0.0380812213 0.9286691148 H 0.1201610000 0 O0_0 O 0.7636451346 0.7211177482 0.8971367711 O1 -0.3770620000 2 O1_0 O 0.6397793423 0.6717975696 0.9227783468 O1 -0.3770620000 2 C5_0 C 1.2316961282 0.2261393882 0.8911620378 C3 -0.1201610000 2 H4_0 H 1.0662055118 0.4966061792 0.8835847638 H 0.1201610000 0 H6_0 H 1.3620322559 -0.0355799389 0.9025638844 H 0.1201610000 0 H5_0 H 1.3449469008 0.1930119947 0.8794390356 H 0.1201610000 0 H5_1 H 0.8438549000 -0.0347050425 0.8728622664 H 0.1201610000 0 C5_1 C 0.7327649432 -0.0684452657 0.8611042712 C3 -0.1201610000 2 C4_1 C 0.5787736387 -0.2380672536 0.8588672275 C3 -0.0094750000 2 C6_1 C 0.7445199874 0.0581434020 0.8480938561 C3 -0.1201610000 2 C3_1 C 0.4372312824 -0.2856421236 0.8437375981 C3 -0.3694294000 2 H4_1 H 0.5642833174 -0.3380923174 0.8687468714 H 0.1201610000 0 C7_1 C 0.6054760823 0.0143174246 0.8331042008 C3 -0.1393062000 2 H6_1 H 0.8664992950 0.1923866623 0.8496353334 H 0.1201610000 0 N1_1 N 0.2760869343 -0.4631278698 0.8427678480 N 0.6580224000 2 C2_1 C 0.4492719148 -0.1587224680 0.8302614846 C3 0.4659746000 2 H7_1 H 0.6180502954 0.1172470395 0.8234410866 H 0.1201610000 0 O0_1 O 0.1437294964 -0.5149567384 0.8294515738 O1 -0.3770620000 2 O1_1 O 0.2647626458 -0.5635204821 0.8551385725 O1 -0.3770620000 2 N0_1 N 0.3126359200 -0.2084826249 0.8155881768 N -0.5066723000 2 C8_1 C 0.2967202137 -0.1202280963 0.8008191408 C3 0.4517458000 2 H0_1 H 0.2111987629 -0.3410457740 0.8161240248 H 0.3325750000 0 S0_1 S 0.4546344525 0.0957143046 0.7958766877 S2 -0.0456008000 3 C9_1 C 0.1466771693 -0.2026092847 0.7871201373 C3 -0.4854364000 2 C11_1 C 0.3344273579 0.0750319274 0.7755769963 C3 0.0995224000 2 C0_1 C -0.0135245854 -0.3763680528 0.7876846742 C2 0.5043514000 1 C10_1 C 0.1724714372 -0.0894583583 0.7729243768 C3 -0.1193350000 2 C1_1 C 0.4140726896 0.2221988330 0.7634245918 C4 -0.1639421000 3 N2_1 N -0.1504670665 -0.5200218165 0.7883746701 N -0.4826460000 1 H8_1 H 0.0725116777 -0.1299559152 0.7611182406 H 0.1201610000 0 H1_1 H 0.6829839165 0.2561001895 0.7635190440 H 0.0677642000 0 H2_1 H 0.2785975672 0.3517360034 0.7660187652 H 0.0677642000 0 H3_1 H 0.3461074456 0.1732683329 0.7511835556 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_99 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.1273931730 _cell_length_b 3.9127282163 _cell_length_c 30.8086886306 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.7692548841 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8222804358 0.5380059395 0.5732085845 S2 -0.0456008000 3 C8_0 C -0.7991161044 0.4222627077 0.5247043320 C3 0.4517458000 2 C11_0 C -0.9057562597 0.3939100944 0.5534992907 C3 0.0995224000 2 N0_0 N -0.7371884449 0.4741500632 0.5146033998 N -0.5066723000 2 C9_0 C -0.8545771336 0.2690166226 0.4946037684 C3 -0.4854364000 2 C1_0 C -0.9565374875 0.4204991470 0.5815354836 C4 -0.1639421000 3 C10_0 C -0.9146549413 0.2594098410 0.5115497822 C3 -0.1193350000 2 C2_0 C -0.6778743786 0.6238315685 0.5380784560 C3 0.4659746000 2 H0_0 H -0.7332671203 0.4023079446 0.4828707612 H 0.3325750000 0 C0_0 C -0.8504448203 0.1316552489 0.4531032906 C2 0.5043514000 1 H1_0 H -0.9646300855 0.6865513983 0.5903682974 H 0.0677642000 0 H2_0 H -0.9390847970 0.2798419826 0.6130452629 H 0.0677642000 0 H3_0 H -1.0058172795 0.3150778842 0.5632923088 H 0.0677642000 0 H8_0 H -0.9629047427 0.1553869551 0.4926210750 H 0.1201610000 0 C3_0 C -0.6217472349 0.6699274328 0.5173321767 C3 -0.3694294000 2 C7_0 C -0.6682707737 0.7409403855 0.5825166116 C3 -0.1393062000 2 N2_0 N -0.8469181530 0.0090322705 0.4190084558 N -0.4826460000 1 N1_0 N -0.6245809934 0.5669759248 0.4722076529 N 0.6580224000 2 C4_0 C -0.5603153173 0.8193212168 0.5409358259 C3 -0.0094750000 2 C6_0 C -0.6075684016 0.8923638963 0.6049482092 C3 -0.1201610000 2 H7_0 H -0.7086020208 0.7103499003 0.6002117506 H 0.1201610000 0 O0_0 O -0.6765451816 0.4069579015 0.4501829005 O1 -0.3770620000 2 O1_0 O -0.5755603362 0.6357637749 0.4554280946 O1 -0.3770620000 2 C5_0 C -0.5528498827 0.9299613687 0.5843556803 C3 -0.1201610000 2 H4_0 H -0.5186072874 0.8423398446 0.5243653774 H 0.1201610000 0 H6_0 H -0.6029076306 0.9829974036 0.6389798635 H 0.1201610000 0 H5_0 H -0.5049246722 1.0459245117 0.6020102786 H 0.1201610000 0 N2_1 N -0.8581931120 0.8819350397 0.6614836672 N -0.4826460000 1 C0_1 C -0.8605137711 0.9698890526 0.6974487299 C2 0.5043514000 1 C9_1 C -0.8619836311 1.0689231192 0.7411269608 C3 -0.4854364000 2 C8_1 C -0.8071325665 1.2360400211 0.7700748827 C3 0.4517458000 2 C10_1 C -0.9167196616 0.9958689023 0.7618427099 C3 -0.1193350000 2 S0_1 S -0.8242107139 1.2901880184 0.8220436212 S2 -0.0456008000 3 N0_1 N -0.7494077946 1.3322801354 0.7569461391 N -0.5066723000 2 C11_1 C -0.9043639729 1.0995952858 0.8054456510 C3 0.0995224000 2 H8_1 H -0.9632076436 0.8636310300 0.7448920524 H 0.1201610000 0 C2_1 C -0.6911862011 1.4992554912 0.7788328341 C3 0.4659746000 2 H0_1 H -0.7470450458 1.2668294443 0.7246786863 H 0.3325750000 0 C1_1 C -0.9489300946 1.0553533820 0.8373838340 C4 -0.1639421000 3 C3_1 C -0.6360871492 1.5478208506 0.7572331820 C3 -0.3694294000 2 C7_1 C -0.6814255410 1.6291269149 0.8227075185 C3 -0.1393062000 2 H1_1 H -0.9625041596 1.3008179808 0.8502590465 H 0.0677642000 0 H2_1 H -0.9232600599 0.9016120176 0.8664215476 H 0.0677642000 0 H3_1 H -0.9963776819 0.9257004932 0.8203741202 H 0.0677642000 0 N1_1 N -0.6375634176 1.4147250733 0.7136056303 N 0.6580224000 2 C4_1 C -0.5760662922 1.7191565023 0.7791014013 C3 -0.0094750000 2 C6_1 C -0.6220416525 1.7990780979 0.8435752799 C3 -0.1201610000 2 H7_1 H -0.7212168360 1.5992135024 0.8408704572 H 0.1201610000 0 O0_1 O -0.6912138984 1.2690726518 0.6913689422 O1 -0.3770620000 2 O1_1 O -0.5855293972 1.4406238089 0.6984930785 O1 -0.3770620000 2 C5_1 C -0.5687758269 1.8456899309 0.8218034057 C3 -0.1201610000 2 H4_1 H -0.5355877851 1.7494799418 0.7615183226 H 0.1201610000 0 H6_1 H -0.6169642486 1.8950542732 0.8774558089 H 0.1201610000 0 H5_1 H -0.5222166276 1.9808742336 0.8380417102 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_100 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.3539564601 _cell_length_b 3.8609463826 _cell_length_c 15.1932319280 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.2054431050 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9118446534 0.3167748558 -0.6190339631 S2 -0.0456008000 3 C8_0 C -0.9008396561 0.2065207209 -0.7214370353 C3 0.4517458000 2 C11_0 C -0.9527986620 0.1775975176 -0.6487808874 C3 0.0995224000 2 N0_0 N -0.8704720975 0.2758639292 -0.7488274031 N -0.5066723000 2 C9_0 C -0.9283195043 0.0655449632 -0.7765092366 C3 -0.4854364000 2 C1_0 C -0.9770184968 0.1869850740 -0.5833371910 C4 -0.1639421000 3 C10_0 C -0.9577007173 0.0532879188 -0.7339979702 C3 -0.1193350000 2 C2_0 C -0.8403107673 0.3497202920 -0.6978080348 C3 0.4659746000 2 H0_0 H -0.8698325012 0.3109327077 -0.8159716158 H 0.3325750000 0 C0_0 C -0.9267481326 -0.0611074410 -0.8627688483 C2 0.5043514000 1 H1_0 H -0.9827456476 0.4529062940 -0.5647219174 H 0.0677642000 0 H2_0 H -0.9667601264 0.0509345504 -0.5219482205 H 0.0677642000 0 H3_0 H -1.0004932317 0.0606950112 -0.6118376270 H 0.0677642000 0 H8_0 H -0.9813706155 -0.0543090551 -0.7653454622 H 0.1201610000 0 C3_0 C -0.8134748372 0.5050071314 -0.7361870409 C3 -0.3694294000 2 C7_0 C -0.8342289656 0.2758718948 -0.6059091474 C3 -0.1393062000 2 N2_0 N -0.9256906947 -0.1745586944 -0.9338400564 N -0.4826460000 1 N1_0 N -0.8163049121 0.5891179642 -0.8289786332 N 0.6580224000 2 C4_0 C -0.7830313817 0.5871280154 -0.6831647541 C3 -0.0094750000 2 C6_0 C -0.8040280805 0.3569144877 -0.5550354647 C3 -0.1201610000 2 H7_0 H -0.8531274356 0.1422070942 -0.5742646280 H 0.1201610000 0 O0_0 O -0.7936322643 0.7609916454 -0.8562847983 O1 -0.3770620000 2 O1_0 O -0.8416136462 0.4861443929 -0.8811538259 O1 -0.3770620000 2 C5_0 C -0.7782453567 0.5164771974 -0.5932154306 C3 -0.1201610000 2 H4_0 H -0.7634927628 0.7076366205 -0.7150135143 H 0.1201610000 0 H6_0 H -0.8006588617 0.2937407104 -0.4845228483 H 0.1201610000 0 H5_0 H -0.7545464029 0.5848218862 -0.5535216581 H 0.1201610000 0 H4_1 H -0.7336194839 0.1238809835 -0.4607559771 H 0.1201610000 0 C4_1 C -0.7146500560 0.0941061263 -0.4028315907 C3 -0.0094750000 2 C3_1 C -0.6841094358 -0.0600663876 -0.4153768247 C3 -0.3694294000 2 C5_1 C -0.7202877917 0.2006782176 -0.3195273432 C3 -0.1201610000 2 N1_1 N -0.6809862974 -0.1679473640 -0.5041423262 N 0.6580224000 2 C2_1 C -0.6580182902 -0.1095127615 -0.3416951063 C3 0.4659746000 2 C6_1 C -0.6952450117 0.1470588918 -0.2464785064 C3 -0.1201610000 2 H5_1 H -0.7439294883 0.3234827876 -0.3112461361 H 0.1201610000 0 O0_1 O -0.6547286398 -0.3240762427 -0.5191390271 O1 -0.3770620000 2 O1_1 O -0.7044540531 -0.1097751817 -0.5651896914 O1 -0.3770620000 2 N0_1 N -0.6281197035 -0.2528496772 -0.3555458429 N -0.5066723000 2 C7_1 C -0.6650134721 -0.0048857456 -0.2571751256 C3 -0.1393062000 2 H6_1 H -0.6993697660 0.2241290140 -0.1799179041 H 0.1201610000 0 C8_1 C -0.5985169798 -0.3007752214 -0.3003987389 C3 0.4517458000 2 H0_1 H -0.6284851673 -0.3223609934 -0.4217003219 H 0.3325750000 0 H7_1 H -0.6468907352 -0.0493937332 -0.1980903956 H 0.1201610000 0 S0_1 S -0.5890013329 -0.1820771354 -0.1900647141 S2 -0.0456008000 3 C9_1 C -0.5705252889 -0.4520759877 -0.3304598575 C3 -0.4854364000 2 C11_1 C -0.5478411724 -0.3241024199 -0.1837951237 C3 0.0995224000 2 C0_1 C -0.5716968516 -0.5853002151 -0.4170535589 C2 0.5043514000 1 C10_1 C -0.5419821900 -0.4608077191 -0.2632344498 C3 -0.1193350000 2 C1_1 C -0.5241534880 -0.2939323620 -0.0994305950 C4 -0.1639421000 3 N2_1 N -0.5735783030 -0.6995264848 -0.4890719806 N -0.4826460000 1 H8_1 H -0.5180196638 -0.5702837607 -0.2736175524 H 0.1201610000 0 H1_1 H -0.5190217920 -0.0226388380 -0.0804616722 H 0.0677642000 0 H2_1 H -0.5003570187 -0.4196628483 -0.1073948523 H 0.0677642000 0 H3_1 H -0.5344439730 -0.4190165889 -0.0443189523 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_101 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8278498136 _cell_length_b 11.0691534316 _cell_length_c 14.1661038502 _cell_angle_alpha 104.3433721223 _cell_angle_beta 90.8340066668 _cell_angle_gamma 88.3555342206 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7488018085 0.2135494380 0.1018592881 S2 -0.0456008000 3 C8_0 C 0.6953130654 0.1355849308 -0.0156546127 C3 0.4517458000 2 C11_0 C 0.6947323014 0.3588622196 0.0818968480 C3 0.0995224000 2 N0_0 N 0.7042814598 0.0095133996 -0.0554045529 N -0.5066723000 2 C9_0 C 0.6385684744 0.2211231976 -0.0685665262 C3 -0.4854364000 2 C1_0 C 0.7069913766 0.4733938468 0.1630580603 C4 -0.1639421000 3 C10_0 C 0.6401790283 0.3472561949 -0.0119874327 C3 -0.1193350000 2 C2_0 C 0.7633233939 -0.0879615559 -0.0193325417 C3 0.4659746000 2 H0_0 H 0.6634392347 -0.0216797937 -0.1271818442 H 0.3325750000 0 C0_0 C 0.5835701308 0.1835683296 -0.1661877441 C2 0.5043514000 1 H1_0 H 0.8329790300 0.4805866508 0.1988764850 H 0.0677642000 0 H2_0 H 0.6084768468 0.4748987589 0.2179869787 H 0.0677642000 0 H3_0 H 0.6862541436 0.5562184891 0.1344726641 H 0.0677642000 0 H8_0 H 0.6032760215 0.4260093158 -0.0415737363 H 0.1201610000 0 C3_0 C 0.7504456058 -0.2136644595 -0.0774626848 C3 -0.3694294000 2 C7_0 C 0.8382572429 -0.0724553029 0.0741548539 C3 -0.1393062000 2 N2_0 N 0.5362815203 0.1497292707 -0.2470781594 N -0.4826460000 1 N1_0 N 0.6733388499 -0.2428064499 -0.1724939737 N 0.6580224000 2 C4_0 C 0.8153146570 -0.3150440487 -0.0436348030 C3 -0.0094750000 2 C6_0 C 0.9010610047 -0.1738578167 0.1060911646 C3 -0.1201610000 2 H7_0 H 0.8513738394 0.0200105308 0.1223919645 H 0.1201610000 0 O0_0 O 0.6358522129 -0.1550972435 -0.2129085387 O1 -0.3770620000 2 O1_0 O 0.6452400929 -0.3532901842 -0.2143191247 O1 -0.3770620000 2 C5_0 C 0.8918108090 -0.2959324114 0.0471950495 C3 -0.1201610000 2 H4_0 H 0.8073776838 -0.4078856105 -0.0922634507 H 0.1201610000 0 H6_0 H 0.9604565859 -0.1575122023 0.1781179812 H 0.1201610000 0 H5_0 H 0.9472035405 -0.3733271626 0.0729161673 H 0.1201610000 0 H2_1 H 0.6436976956 0.0790022153 0.3345631861 H 0.0677642000 0 C1_1 C 0.5656408600 0.1104048303 0.4004251436 C4 -0.1639421000 3 C11_1 C 0.6391656030 0.2202703331 0.4701382313 C3 0.0995224000 2 H1_1 H 0.4369123620 0.1300855042 0.3756352570 H 0.0677642000 0 H3_1 H 0.5588462536 0.0327833225 0.4353474886 H 0.0677642000 0 S0_1 S 0.6660999179 0.3590410737 0.4360934741 S2 -0.0456008000 3 C10_1 C 0.6941804848 0.2311812051 0.5637602136 C3 -0.1193350000 2 C8_1 C 0.7551447283 0.4327171858 0.5474268924 C3 0.4517458000 2 C9_1 C 0.7601298399 0.3508348044 0.6090029695 C3 -0.4854364000 2 H8_1 H 0.6849811615 0.1576170461 0.6019203099 H 0.1201610000 0 N0_1 N 0.8177950633 0.5510094849 0.5740729682 N -0.5066723000 2 C0_1 C 0.8283847324 0.3816374109 0.7042666009 C2 0.5043514000 1 C2_1 C 0.8210984110 0.6445354636 0.5264875516 C3 0.4659746000 2 H0_1 H 0.8698299802 0.5787863612 0.6434367236 H 0.3325750000 0 N2_1 N 0.8862363986 0.4059196881 0.7832132692 N -0.4826460000 1 C3_1 C 0.8935873903 0.7626307242 0.5724147823 C3 -0.3694294000 2 C7_1 C 0.7538328391 0.6320471468 0.4314573218 C3 -0.1393062000 2 N1_1 N 0.9697746062 0.7886317550 0.6678064403 N 0.6580224000 2 C4_1 C 0.8942121177 0.8594311764 0.5242813086 C3 -0.0094750000 2 C6_1 C 0.7571021392 0.7282895940 0.3852482756 C3 -0.1201610000 2 H7_1 H 0.6956678614 0.5454203864 0.3934115954 H 0.1201610000 0 O0_1 O 0.9798460561 0.7027970017 0.7125618428 O1 -0.3770620000 2 O1_1 O 1.0264726394 0.8943208614 0.7044180614 O1 -0.3770620000 2 C5_1 C 0.8278663890 0.8432185656 0.4313425937 C3 -0.1201610000 2 H4_1 H 0.9487986235 0.9470201071 0.5634089927 H 0.1201610000 0 H6_1 H 0.7012992028 0.7154261982 0.3126828180 H 0.1201610000 0 H5_1 H 0.8290737168 0.9182694154 0.3941862688 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_102 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 15.1917727280 _cell_length_b 3.8639180775 _cell_length_c 39.9041744767 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5004990492 0.5704915106 0.2443459201 S2 -0.0456008000 3 C8_0 C -0.6072732109 0.4511789535 0.2349595162 C3 0.4517458000 2 C11_0 C -0.5094615793 0.4288759493 0.2855680117 C3 0.0995224000 2 N0_0 N -0.6514722104 0.4985634791 0.2053725435 N -0.5066723000 2 C9_0 C -0.6476843239 0.3001376565 0.2630427666 C3 -0.4854364000 2 C1_0 C -0.4338620926 0.4588826920 0.3091875675 C4 -0.1639421000 3 C10_0 C -0.5910542946 0.2921778273 0.2915540049 C3 -0.1193350000 2 C2_0 C -0.6266656192 0.6423334710 0.1754380442 C3 0.4659746000 2 H0_0 H -0.7174520230 0.4283899644 0.2050854148 H 0.3325750000 0 C0_0 C -0.7337760794 0.1663276288 0.2619309962 C2 0.5043514000 1 H1_0 H -0.4507867550 0.3345956198 0.3330801620 H 0.0677642000 0 H2_0 H -0.4164966224 0.7299314276 0.3141839156 H 0.0677642000 0 H3_0 H -0.3750584713 0.3325107312 0.2988697558 H 0.0677642000 0 H8_0 H -0.6102911912 0.1836028747 0.3155990271 H 0.1201610000 0 C3_0 C -0.6907270055 0.6912814001 0.1494115187 C3 -0.3694294000 2 C7_0 C -0.5396236076 0.7479513024 0.1683327095 C3 -0.1393062000 2 N2_0 N -0.8050141102 0.0513951255 0.2600930478 N -0.4826460000 1 N1_0 N -0.7805678194 0.5822450384 0.1526348900 N 0.6580224000 2 C4_0 C -0.6669953418 0.8461445597 0.1188340332 C3 -0.0094750000 2 C6_0 C -0.5178539922 0.9004672541 0.1380561141 C3 -0.1201610000 2 H7_0 H -0.4872144207 0.7038160441 0.1864012080 H 0.1201610000 0 O0_0 O -0.8329424137 0.6395347230 0.1291943687 O1 -0.3770620000 2 O1_0 O -0.8051846170 0.4258835427 0.1789348920 O1 -0.3770620000 2 C5_0 C -0.5816761987 0.9536888057 0.1130928185 C3 -0.1201610000 2 H4_0 H -0.7179360542 0.8756242735 0.0999225644 H 0.1201610000 0 H6_0 H -0.4498292271 0.9783772081 0.1338343998 H 0.1201610000 0 H5_0 H -0.5647412171 1.0769980168 0.0894275511 H 0.1201610000 0 H8_1 H -0.5713465710 0.6900712496 0.3521806130 H 0.1201610000 0 C10_1 C -0.5937252450 0.7989617079 0.3758137359 C3 -0.1193350000 2 C9_1 C -0.5400806717 0.8117115450 0.4052270799 C3 -0.4854364000 2 C11_1 C -0.6770216955 0.9242224885 0.3806554135 C3 0.0995224000 2 C0_1 C -0.4531826233 0.6855512712 0.4068217537 C2 0.5043514000 1 C8_1 C -0.5846981679 0.9538598343 0.4326800148 C3 0.4517458000 2 S0_1 S -0.6912079328 1.0647623497 0.4216006019 S2 -0.0456008000 3 C1_1 C -0.7515398111 0.9344883519 0.3563630988 C4 -0.1639421000 3 N2_1 N -0.3816281865 0.5729188510 0.4078685489 N -0.4826460000 1 N0_1 N -0.5457896293 1.0238595448 0.4630620188 N -0.5066723000 2 H1_1 H -0.8092888137 0.8000932111 0.3666214150 H 0.0677642000 0 H2_1 H -0.7719000358 1.2005217380 0.3505475257 H 0.0677642000 0 H3_1 H -0.7320235836 0.8073062026 0.3329083273 H 0.0677642000 0 C2_1 C -0.5853140513 1.0988925935 0.4931869600 C3 0.4659746000 2 H0_1 H -0.4783831523 1.0583911430 0.4637052938 H 0.3325750000 0 C3_1 C -0.5366774705 1.2543488206 0.5200021956 C3 -0.3694294000 2 C7_1 C -0.6749562780 1.0261750571 0.4992896807 C3 -0.1393062000 2 N1_1 N -0.4448576617 1.3372968258 0.5171499660 N 0.6580224000 2 C4_1 C -0.5781182679 1.3376958981 0.5504518356 C3 -0.0094750000 2 C6_1 C -0.7143398525 1.1083702404 0.5295079452 C3 -0.1201610000 2 H7_1 H -0.7138391995 0.8924558065 0.4804060608 H 0.1201610000 0 O0_1 O -0.4088646943 1.5092224973 0.5398025996 O1 -0.3770620000 2 O1_1 O -0.4023299557 1.2330755612 0.4918591412 O1 -0.3770620000 2 C5_1 C -0.6663077152 1.2680483892 0.5552637753 C3 -0.1201610000 2 H4_1 H -0.5387816931 1.4581916423 0.5699790502 H 0.1201610000 0 H6_1 H -0.7836197094 1.0460014947 0.5328980056 H 0.1201610000 0 H5_1 H -0.6969780309 1.3372293296 0.5789676957 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_103 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.4445706180 _cell_length_b 3.8691072514 _cell_length_c 15.1607273591 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.6353677864 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4188258562 0.4419619229 0.7900657698 S2 -0.0456008000 3 C8_0 C 0.4237806479 0.5585425566 0.8962449799 C3 0.4517458000 2 C11_0 C 0.3983238450 0.5776300396 0.8036375087 C3 0.0995224000 2 N0_0 N 0.4387396900 0.5183326084 0.9363639035 N -0.5066723000 2 C9_0 C 0.4098861535 0.7044058868 0.9400323800 C3 -0.4854364000 2 C1_0 C 0.3864270629 0.5462188513 0.7302079686 C4 -0.1639421000 3 C10_0 C 0.3955610032 0.7102307875 0.8863168080 C3 -0.1193350000 2 C2_0 C 0.4535844985 0.3805214261 0.9074223834 C3 0.4659746000 2 H0_0 H 0.4393534288 0.5997790944 1.0014535150 H 0.3325750000 0 C0_0 C 0.4104249831 0.8348465942 1.0265497556 C2 0.5043514000 1 H1_0 H 0.3843840320 0.2754948202 0.7115436478 H 0.0677642000 0 H2_0 H 0.3911726531 0.6809128942 0.6710121574 H 0.0677642000 0 H3_0 H 0.3744033240 0.6589177190 0.7503785565 H 0.0677642000 0 H8_0 H 0.3835988824 0.8105946454 0.9091747622 H 0.1201610000 0 C3_0 C 0.4672333855 0.3579065633 0.9663730490 C3 -0.3694294000 2 C7_0 C 0.4564129180 0.2550035633 0.8208298288 C3 -0.1393062000 2 N2_0 N 0.4111161913 0.9477086078 1.0981156088 N -0.4826460000 1 N1_0 N 0.4662726261 0.4779373264 1.0559902149 N 0.6580224000 2 C4_0 C 0.4825544284 0.2187045629 0.9376711098 C3 -0.0094750000 2 C6_0 C 0.4715620948 0.1141532092 0.7944589884 C3 -0.1201610000 2 H7_0 H 0.4467122098 0.2711684273 0.7722896510 H 0.1201610000 0 O0_0 O 0.4784122986 0.4349775683 1.1044232479 O1 -0.3770620000 2 O1_0 O 0.4531620855 0.6281362962 1.0841087977 O1 -0.3770620000 2 C5_0 C 0.4848217127 0.0952751672 0.8528052007 C3 -0.1201610000 2 H4_0 H 0.4925569000 0.2159345724 0.9845080571 H 0.1201610000 0 H6_0 H 0.4730401841 0.0208731994 0.7269286018 H 0.1201610000 0 H5_0 H 0.4967692854 -0.0136518066 0.8323205256 H 0.1201610000 0 H8_1 H 0.3650982403 0.1813129879 0.8642254972 H 0.1201610000 0 C10_1 C 0.3531658678 0.2831319984 0.8871020824 C3 -0.1193350000 2 C9_1 C 0.3388278648 0.2899168223 0.8334925128 C3 -0.4854364000 2 C11_1 C 0.3504422591 0.4165723240 0.9697335670 C3 0.0995224000 2 C0_1 C 0.3382388659 0.1609887676 0.7468487103 C2 0.5043514000 1 C8_1 C 0.3249789907 0.4374663328 0.8772911184 C3 0.4517458000 2 S0_1 S 0.3299743759 0.5544112412 0.9833828847 S2 -0.0456008000 3 C1_1 C 0.3623534350 0.4467749117 1.0431356549 C4 -0.1639421000 3 N2_1 N 0.3374860454 0.0499806071 0.6751205095 N -0.4826460000 1 N0_1 N 0.3101138775 0.4849420776 0.8366900958 N -0.5066723000 2 H1_1 H 0.3743581940 0.3333505987 1.0229089144 H 0.0677642000 0 H2_1 H 0.3644416542 0.7172851891 1.0618592951 H 0.0677642000 0 H3_1 H 0.3575923133 0.3121319816 1.1023060323 H 0.0677642000 0 C2_1 C 0.2953617224 0.6266076338 0.8658804506 C3 0.4659746000 2 H0_1 H 0.3096876891 0.4181954592 0.7704762106 H 0.3325750000 0 C3_1 C 0.2821458516 0.6799843929 0.8053933276 C3 -0.3694294000 2 C7_1 C 0.2922590641 0.7262718763 0.9543875115 C3 -0.1393062000 2 N1_1 N 0.2833107663 0.5781571597 0.7145376988 N 0.6580224000 2 C4_1 C 0.2670864313 0.8323758952 0.8338741224 C3 -0.0094750000 2 C6_1 C 0.2773097829 0.8749576827 0.9809784983 C3 -0.1201610000 2 H7_1 H 0.3014761838 0.6793269864 1.0043014648 H 0.1201610000 0 O0_1 O 0.2714913597 0.6414056893 0.6653433351 O1 -0.3770620000 2 O1_1 O 0.2962123028 0.4221105400 0.6859232136 O1 -0.3770620000 2 C5_1 C 0.2646174260 0.9312550624 0.9206528398 C3 -0.1201610000 2 H4_1 H 0.2574237780 0.8686453682 0.7858632232 H 0.1201610000 0 H6_1 H 0.2755134714 0.9462474299 1.0500595797 H 0.1201610000 0 H5_1 H 0.2528408244 1.0473484893 0.9412519344 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_104 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.4493876318 _cell_length_b 3.8830039583 _cell_length_c 15.0386793636 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.2599828012 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3306648462 0.0745407199 -0.1715702707 S2 -0.0456008000 3 C8_0 C -0.3258321067 -0.0463047643 -0.2830147161 C3 0.4517458000 2 C11_0 C -0.3510360056 -0.0695061784 -0.1642902811 C3 0.0995224000 2 N0_0 N -0.3111084305 0.0014611060 -0.3391463121 N -0.5066723000 2 C9_0 C -0.3396528110 -0.1998571684 -0.3126577841 C3 -0.4854364000 2 C1_0 C -0.3628471422 -0.0388094140 -0.0787041782 C4 -0.1639421000 3 C10_0 C -0.3538579807 -0.2080174763 -0.2442561176 C3 -0.1193350000 2 C2_0 C -0.2963926864 0.1478355613 -0.3258289163 C3 0.4659746000 2 H0_0 H -0.3107699484 -0.0730053533 -0.4057107328 H 0.3325750000 0 C0_0 C -0.3389810739 -0.3364600347 -0.3997802394 C2 0.5043514000 1 H1_0 H -0.3654034429 0.2311502263 -0.0596439925 H 0.0677642000 0 H2_0 H -0.3577851103 -0.1627104476 -0.0230920555 H 0.0677642000 0 H3_0 H -0.3746410654 -0.1640499954 -0.0863001382 H 0.0677642000 0 H8_0 H -0.3657095695 -0.3185073851 -0.2541844573 H 0.1201610000 0 C3_0 C -0.2832388165 0.1886609608 -0.4002668896 C3 -0.3694294000 2 C7_0 C -0.2932093498 0.2632763584 -0.2409848758 C3 -0.1393062000 2 N2_0 N -0.3380229374 -0.4542438002 -0.4721478291 N -0.4826460000 1 N1_0 N -0.2843326998 0.0624815430 -0.4888358049 N 0.6580224000 2 C4_0 C -0.2682461789 0.3484630592 -0.3883820247 C3 -0.0094750000 2 C6_0 C -0.2782888160 0.4179072263 -0.2307553424 C3 -0.1201610000 2 H7_0 H -0.3023717112 0.2257251872 -0.1812157431 H 0.1201610000 0 O0_0 O -0.2722297276 0.0986151569 -0.5497166738 O1 -0.3770620000 2 O1_0 O -0.2974545818 -0.0881664079 -0.5036310268 O1 -0.3770620000 2 C5_0 C -0.2657299163 0.4645274071 -0.3047576414 C3 -0.1201610000 2 H4_0 H -0.2586432081 0.3772931946 -0.4464591246 H 0.1201610000 0 H6_0 H -0.2764049404 0.5029278361 -0.1639920111 H 0.1201610000 0 H5_0 H -0.2540616587 0.5888937298 -0.2969269739 H 0.1201610000 0 H8_1 H -0.3838067366 0.1842508051 -0.2033547868 H 0.1201610000 0 C10_1 C -0.3956744585 0.2925345937 -0.2138193274 C3 -0.1193350000 2 C9_1 C -0.4099507521 0.2991987425 -0.1458318434 C3 -0.4854364000 2 C11_1 C -0.3984491226 0.4291479125 -0.2940768177 C3 0.0995224000 2 C0_1 C -0.4106393071 0.1632012264 -0.0586262580 C2 0.5043514000 1 C8_1 C -0.4237945856 0.4489723902 -0.1761649840 C3 0.4517458000 2 S0_1 S -0.4188632289 0.5694490289 -0.2875846942 S2 -0.0456008000 3 C1_1 C -0.3865819876 0.4608469834 -0.3794351493 C4 -0.1639421000 3 N2_1 N -0.4115593133 0.0458839586 0.0137760925 N -0.4826460000 1 N0_1 N -0.4387047225 0.4887414012 -0.1211821951 N -0.5066723000 2 H1_1 H -0.3747793631 0.3364188585 -0.3716343444 H 0.0677642000 0 H2_1 H -0.3840586506 0.7310345848 -0.3983866608 H 0.0677642000 0 H3_1 H -0.3915797544 0.3367001452 -0.4352216751 H 0.0677642000 0 C2_1 C -0.4535500477 0.6267457465 -0.1356979610 C3 0.4659746000 2 H0_1 H -0.4393040044 0.4042036866 -0.0552802466 H 0.3325750000 0 C3_1 C -0.4672000763 0.6438069031 -0.0632615462 C3 -0.3694294000 2 C7_1 C -0.4563919291 0.7573627144 -0.2197340125 C3 -0.1393062000 2 N1_1 N -0.4662429784 0.5173900722 0.0255341206 N 0.6580224000 2 C4_1 C -0.4825345182 0.7827444283 -0.0770469893 C3 -0.0094750000 2 C6_1 C -0.4715569393 0.8979653322 -0.2313028802 C3 -0.1201610000 2 H7_1 H -0.4466898763 0.7456575444 -0.2779078822 H 0.1201610000 0 O0_1 O -0.4530894223 0.3690812623 0.0409444144 O1 -0.3770620000 2 O1_1 O -0.4784439425 0.5530455501 0.0859017976 O1 -0.3770620000 2 C5_1 C -0.4848146780 0.9113213728 -0.1598504123 C3 -0.1201610000 2 H4_1 H -0.4925300615 0.7812301569 -0.0203434280 H 0.1201610000 0 H6_1 H -0.4730579625 0.9957398660 -0.2974792618 H 0.1201610000 0 H5_1 H -0.4967708833 1.0200275728 -0.1687215787 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_105 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9847653902 _cell_length_b 22.7623469267 _cell_length_c 12.8343506177 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.6554277663 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4930979239 0.0764641824 0.4463513201 S2 -0.0456008000 3 C8_0 C -0.3592987785 0.1171071396 0.5468938016 C3 0.4517458000 2 C11_0 C -0.4498278202 0.1346855983 0.3587255656 C3 0.0995224000 2 N0_0 N -0.3110579717 0.0882524270 0.6387633485 N -0.5066723000 2 C9_0 C -0.2894150413 0.1748051574 0.5137622473 C3 -0.4854364000 2 C1_0 C -0.5175807598 0.1274782781 0.2478722346 C4 -0.1639421000 3 C10_0 C -0.3443500441 0.1838944772 0.4067075074 C3 -0.1193350000 2 C2_0 C -0.4073700717 0.1046021019 0.7410066318 C3 0.4659746000 2 H0_0 H -0.1982199014 0.0473741062 0.6337869453 H 0.3325750000 0 C0_0 C -0.1529019641 0.2181645078 0.5747263733 C2 0.5043514000 1 H1_0 H -0.7802687588 0.1142438545 0.2434794578 H 0.0677642000 0 H2_0 H -0.3521840597 0.0936928944 0.2071764870 H 0.0677642000 0 H3_0 H -0.4693647971 0.1692600596 0.2061697184 H 0.0677642000 0 H8_0 H -0.2985771869 0.2255545387 0.3658172912 H 0.1201610000 0 C3_0 C -0.3258287626 0.0687462580 0.8260800095 C3 -0.3694294000 2 C7_0 C -0.5951771206 0.1562103070 0.7675077759 C3 -0.1393062000 2 N2_0 N -0.0352104373 0.2540993283 0.6244251599 N -0.4826460000 1 N1_0 N -0.1380440244 0.0151929429 0.8091227589 N 0.6580224000 2 C4_0 C -0.4256993231 0.0852124151 0.9311576265 C3 -0.0094750000 2 C6_0 C -0.6920477469 0.1713377505 0.8713602730 C3 -0.1201610000 2 H7_0 H -0.6695906009 0.1838811083 0.7052961256 H 0.1201610000 0 O0_0 O -0.0425136186 -0.0018265096 0.7155649405 O1 -0.3770620000 2 O1_0 O -0.0689625292 -0.0138306528 0.8856704362 O1 -0.3770620000 2 C5_0 C -0.6072555276 0.1362670858 0.9542516765 C3 -0.1201610000 2 H4_0 H -0.3553204795 0.0566144275 0.9926686888 H 0.1201610000 0 H6_0 H -0.8403172059 0.2111574291 0.8888326217 H 0.1201610000 0 H5_0 H -0.6871199455 0.1490980983 1.0353052607 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_106 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 15.8822702787 _cell_length_b 76.2887256210 _cell_length_c 3.9285114437 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5907681509 0.2058503709 -2.1678268934 S2 -0.0456008000 3 C8_0 C -0.4846054376 0.2011342901 -2.1993838673 C3 0.4517458000 2 C11_0 C -0.5788879875 0.2262839540 -2.3590437717 C3 0.0995224000 2 N0_0 N -0.4438437887 0.1862944697 -2.0919824464 N -0.5066723000 2 C9_0 C -0.4418890657 0.2150100956 -2.3586143882 C3 -0.4854364000 2 C1_0 C -0.6524494679 0.2380522538 -2.4171774971 C4 -0.1639421000 3 C10_0 C -0.4965878319 0.2291572016 -2.4456980014 C3 -0.1193350000 2 C2_0 C -0.4713207350 0.1715845401 -1.9244898674 C3 0.4659746000 2 H0_0 H -0.3795175069 0.1856673254 -2.1383540571 H 0.3325750000 0 C0_0 C -0.3549900875 0.2145717606 -2.4276759242 C2 0.5043514000 1 H1_0 H -0.6830448398 0.2418142085 -2.1774284837 H 0.0677642000 0 H2_0 H -0.7006121238 0.2316660502 -2.5752455960 H 0.0677642000 0 H3_0 H -0.6312480707 0.2500292078 -2.5462102112 H 0.0677642000 0 H8_0 H -0.4752338830 0.2409919597 -2.5736869752 H 0.1201610000 0 C3_0 C -0.4127424232 0.1579070348 -1.8413281160 C3 -0.3694294000 2 C7_0 C -0.5558692122 0.1689577156 -1.8248247370 C3 -0.1393062000 2 N2_0 N -0.2826920856 0.2139525730 -2.4857286426 N -0.4826460000 1 N1_0 N -0.3249440667 0.1588255334 -1.9260747563 N 0.6580224000 2 C4_0 C -0.4397662081 0.1426547101 -1.6727536869 C3 -0.0094750000 2 C6_0 C -0.5809301187 0.1539203551 -1.6554517962 C3 -0.1201610000 2 H7_0 H -0.6032225440 0.1788538118 -1.8794861447 H 0.1201610000 0 O0_0 O -0.2774846638 0.1465869388 -1.8382433829 O1 -0.3770620000 2 O1_0 O -0.2970639907 0.1719580311 -2.0895492045 O1 -0.3770620000 2 C5_0 C -0.5229533262 0.1405827548 -1.5791250296 C3 -0.1201610000 2 H4_0 H -0.3930492782 0.1326067744 -1.6192243742 H 0.1201610000 0 H6_0 H -0.6467865560 0.1526149445 -1.5807221330 H 0.1201610000 0 H5_0 H -0.5422329388 0.1287942481 -1.4436626758 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_107 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 19.8599125060 _cell_length_b 3.8685291114 _cell_length_c 31.4796607799 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.4307433368 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3215926297 0.6989588953 0.8048778407 S2 -0.0456008000 3 C8_0 C -0.3039878675 0.6829521263 0.8564334485 C3 0.4517458000 2 C11_0 C -0.4030614471 0.5207208443 0.8218494935 C3 0.0995224000 2 N0_0 N -0.2448894184 0.7844298195 0.8691374600 N -0.5066723000 2 C9_0 C -0.3598359984 0.5406659672 0.8856777184 C3 -0.4854364000 2 C1_0 C -0.4494197444 0.4548788591 0.7908884041 C4 -0.1639421000 3 C10_0 C -0.4154884988 0.4513581291 0.8653318148 C3 -0.1193350000 2 C2_0 C -0.1863272773 0.9421130467 0.8473774057 C3 0.4659746000 2 H0_0 H -0.2420341747 0.7368992227 0.9012036547 H 0.3325750000 0 C0_0 C -0.3593799750 0.4897034396 0.9298766348 C2 0.5043514000 1 H1_0 H -0.4962755593 0.3258536898 0.8080615499 H 0.0677642000 0 H2_0 H -0.4245409880 0.2909744719 0.7637385505 H 0.0677642000 0 H3_0 H -0.4643056302 0.6954957542 0.7767420471 H 0.0677642000 0 H8_0 H -0.4630044351 0.3352671155 0.8825651740 H 0.1201610000 0 C3_0 C -0.1313061958 1.0146268545 0.8694745963 C3 -0.3694294000 2 C7_0 C -0.1763421477 1.0419906971 0.8033766749 C3 -0.1393062000 2 N2_0 N -0.3582033088 0.4466518185 0.9665611345 N -0.4826460000 1 N1_0 N -0.1340101656 0.9238203919 0.9139809679 N 0.6580224000 2 C4_0 C -0.0707959461 1.1766405657 0.8476726967 C3 -0.0094750000 2 C6_0 C -0.1163905673 1.2021434047 0.7825835303 C3 -0.1201610000 2 H7_0 H -0.2162687361 0.9955769966 0.7849541035 H 0.1201610000 0 O0_0 O -0.1867075009 0.7719017496 0.9352572045 O1 -0.3770620000 2 O1_0 O -0.0840844335 0.9939333490 0.9309556426 O1 -0.3770620000 2 C5_0 C -0.0629430297 1.2699897145 0.8046544579 C3 -0.1201610000 2 H4_0 H -0.0305422195 1.2266834334 0.8657079873 H 0.1201610000 0 H6_0 H -0.1117294756 1.2774419033 0.7487315233 H 0.1201610000 0 H5_0 H -0.0159153822 1.3984353572 0.7887147954 H 0.1201610000 0 N2_1 N -0.3516305406 0.8431343119 0.7127569526 N -0.4826460000 1 C0_1 C -0.3555842783 0.9170929141 0.6772498418 C2 0.5043514000 1 C9_1 C -0.3593130892 1.0059626144 0.6344534464 C3 -0.4854364000 2 C8_1 C -0.3042392417 1.1567902000 0.6053914738 C3 0.4517458000 2 C10_1 C -0.4182085013 0.9546609847 0.6155949342 C3 -0.1193350000 2 S0_1 S -0.3266232004 1.2277083746 0.5558389542 S2 -0.0456008000 3 N0_1 N -0.2436395223 1.2443333073 0.6171956345 N -0.5066723000 2 C11_1 C -0.4089104453 1.0625400554 0.5734279297 C3 0.0995224000 2 H8_1 H -0.4654910456 0.8360496843 0.6328705616 H 0.1201610000 0 C2_1 C -0.1841569998 1.3848829914 0.5939270248 C3 0.4659746000 2 H0_1 H -0.2414181389 1.2166327704 0.6496623444 H 0.3325750000 0 C1_1 C -0.4581812411 1.0451273384 0.5434804353 C4 -0.1639421000 3 C3_1 C -0.1305704469 1.4921454714 0.6155695373 C3 -0.3694294000 2 C7_1 C -0.1719378044 1.4311550207 0.5485143165 C3 -0.1393062000 2 H1_1 H -0.5056968720 0.9170271265 0.5597843552 H 0.0677642000 0 H2_1 H -0.4361096752 0.8989107508 0.5140811506 H 0.0677642000 0 H3_1 H -0.4714520188 1.3029622596 0.5330542577 H 0.0677642000 0 N1_1 N -0.1354392633 1.4542304926 0.6615070174 N 0.6580224000 2 C4_1 C -0.0697184771 1.6401844501 0.5921331170 C3 -0.0094750000 2 C6_1 C -0.1114201093 1.5758478798 0.5260670139 C3 -0.1201610000 2 H7_1 H -0.2094003566 1.3436359185 0.5299962787 H 0.1201610000 0 O0_1 O -0.1864659548 1.2967447320 0.6837649208 O1 -0.3770620000 2 O1_1 O -0.0890480917 1.5757384780 0.6785660593 O1 -0.3770620000 2 C5_1 C -0.0597888956 1.6827543890 0.5477849091 C3 -0.1201610000 2 H4_1 H -0.0306647870 1.7196868231 0.6098427500 H 0.1201610000 0 H6_1 H -0.1043948939 1.6050210050 0.4910297079 H 0.1201610000 0 H5_1 H -0.0121200114 1.7964377001 0.5303325512 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_108 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.9225519345 _cell_length_b 15.2573916223 _cell_length_c 4.9010292571 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6488915585 0.8698356712 0.0845826386 S2 -0.0456008000 3 C8_0 C -0.6867756501 0.9759254962 0.0998997031 C3 0.4517458000 2 C11_0 C -0.5768185523 0.8875859943 0.3456078317 C3 0.0995224000 2 N0_0 N -0.7491310445 1.0122605903 -0.0562576571 N -0.5066723000 2 C9_0 C -0.6440082492 1.0233514500 0.3027241122 C3 -0.4854364000 2 C1_0 C -0.5198333265 0.8162522500 0.4402124700 C4 -0.1639421000 3 C10_0 C -0.5819910743 0.9719529658 0.4395755001 C3 -0.1193350000 2 C2_0 C -0.8005769808 0.9775424988 -0.2530755244 C3 0.4659746000 2 H0_0 H -0.7622388207 1.0780499442 -0.0241983236 H 0.3325750000 0 C0_0 C -0.6623349856 1.1111815364 0.3678344436 C2 0.5043514000 1 H1_0 H -0.5552625108 0.7607234275 0.5245365918 H 0.0677642000 0 H2_0 H -0.4783559548 0.8417553221 0.6000584294 H 0.0677642000 0 H3_0 H -0.4807148057 0.7910549400 0.2729675015 H 0.0677642000 0 H8_0 H -0.5426880061 0.9975408288 0.6029047972 H 0.1201610000 0 C3_0 C -0.8579979531 1.0329811807 -0.3990195680 C3 -0.3694294000 2 C7_0 C -0.8002649961 0.8879215741 -0.3246766829 C3 -0.1393062000 2 N2_0 N -0.6777068766 1.1841818458 0.4235205532 N -0.4826460000 1 N1_0 N -0.8666179962 1.1248739326 -0.3423285344 N 0.6580224000 2 C4_0 C -0.9092473220 0.9988397790 -0.6072388052 C3 -0.0094750000 2 C6_0 C -0.8512143327 0.8556725796 -0.5300897330 C3 -0.1201610000 2 H7_0 H -0.7607470835 0.8417328907 -0.2152917724 H 0.1201610000 0 O0_0 O -0.9131663227 1.1704457657 -0.4899523871 O1 -0.3770620000 2 O1_0 O -0.8276404330 1.1577353480 -0.1417214171 O1 -0.3770620000 2 C5_0 C -0.9062883994 0.9109153148 -0.6739677671 C3 -0.1201610000 2 H4_0 H -0.9506909081 1.0441139748 -0.7135562256 H 0.1201610000 0 H6_0 H -0.8476019170 0.7861904728 -0.5798619336 H 0.1201610000 0 H5_0 H -0.9458593134 0.8847466751 -0.8358863037 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_109 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 19.4916649835 _cell_length_b 3.9493703047 _cell_length_c 30.4673888796 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.3706640102 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7108216557 0.1961310704 0.1953974639 S2 -0.0456008000 3 C8_0 C -0.7279057953 0.3453647386 0.1429120272 C3 0.4517458000 2 C11_0 C -0.6285157383 0.0641937463 0.1825502220 C3 0.0995224000 2 N0_0 N -0.7865347623 0.5027073878 0.1276351408 N -0.5066723000 2 C9_0 C -0.6710606665 0.2918451834 0.1163577540 C3 -0.4854364000 2 C1_0 C -0.5826301003 -0.0868571919 0.2171172424 C4 -0.1639421000 3 C10_0 C -0.6155028540 0.1299952218 0.1394581514 C3 -0.1193350000 2 C2_0 C -0.8469236825 0.5783542507 0.1473355938 C3 0.4659746000 2 H0_0 H -0.7862005354 0.5920710630 0.0956138585 H 0.3325750000 0 C0_0 C -0.6680676782 0.4139965641 0.0729778796 C2 0.5043514000 1 H1_0 H -0.5654216736 0.1057670342 0.2410149335 H 0.0677642000 0 H2_0 H -0.5372694280 -0.1977401944 0.2020652316 H 0.0677642000 0 H3_0 H -0.6085584746 -0.2852044471 0.2357502053 H 0.0677642000 0 H8_0 H -0.5676156316 0.0622070230 0.1241019192 H 0.1201610000 0 C3_0 C -0.8996846597 0.7601145417 0.1235470752 C3 -0.3694294000 2 C7_0 C -0.8615306995 0.4834263716 0.1908098102 C3 -0.1393062000 2 N2_0 N -0.6650250926 0.5293633525 0.0376298725 N -0.4826460000 1 N1_0 N -0.8911991303 0.8838289977 0.0797723530 N 0.6580224000 2 C4_0 C -0.9626438937 0.8328689792 0.1429352646 C3 -0.0094750000 2 C6_0 C -0.9238213843 0.5585543951 0.2091745561 C3 -0.1201610000 2 H7_0 H -0.8245786364 0.3432473985 0.2109740224 H 0.1201610000 0 O0_0 O -0.9384056722 1.0511419402 0.0618107181 O1 -0.3770620000 2 O1_0 O -0.8357165669 0.8244198260 0.0602207707 O1 -0.3770620000 2 C5_0 C -0.9753003453 0.7338991594 0.1854308863 C3 -0.1201610000 2 H4_0 H -1.0004678387 0.9718253082 0.1232926039 H 0.1201610000 0 H6_0 H -0.9317391429 0.4753825715 0.2427570327 H 0.1201610000 0 H5_0 H -1.0243007866 0.7944652089 0.2000477674 H 0.1201610000 0 N2_1 N -0.8364175768 0.0751760193 0.2849071484 N -0.4826460000 1 C0_1 C -0.8327481649 0.1358142664 0.3225407346 C2 0.5043514000 1 C9_1 C -0.8295018739 0.2016697775 0.3679846706 C3 -0.4854364000 2 C8_1 C -0.7729989300 0.1158869101 0.3951519684 C3 0.4517458000 2 C10_1 C -0.8842241061 0.3482616755 0.3918356716 C3 -0.1193350000 2 S0_1 S -0.7893387354 0.2183273045 0.4490822494 S2 -0.0456008000 3 N0_1 N -0.7153571452 -0.0372040192 0.3793733845 N -0.5066723000 2 C11_1 C -0.8708353723 0.3728805713 0.4359946839 C3 0.0995224000 2 H8_1 H -0.9317385301 0.4358692527 0.3762422194 H 0.1201610000 0 C2_1 C -0.6540111696 -0.1215169516 0.3992569684 C3 0.4659746000 2 H0_1 H -0.7172642844 -0.1126681632 0.3467567432 H 0.3325750000 0 C1_1 C -0.9158361499 0.5039268340 0.4709569279 C4 -0.1639421000 3 C3_1 C -0.6028108097 -0.2983645124 0.3750544711 C3 -0.3694294000 2 C7_1 C -0.6371105821 -0.0411561330 0.4433947991 C3 -0.1393062000 2 H1_1 H -0.9583643292 0.6488667014 0.4560286709 H 0.0677642000 0 H2_1 H -0.9378489036 0.2954255857 0.4899621629 H 0.0677642000 0 H3_1 H -0.8882049322 0.6691323167 0.4942945862 H 0.0677642000 0 N1_1 N -0.6142269328 -0.4128816237 0.3307375084 N 0.6580224000 2 C4_1 C -0.5387122364 -0.3762345271 0.3945064052 C3 -0.0094750000 2 C6_1 C -0.5740226797 -0.1253152245 0.4619548120 C3 -0.1201610000 2 H7_1 H -0.6729624204 0.0944899465 0.4637787831 H 0.1201610000 0 O0_1 O -0.5691003367 -0.5861558316 0.3128812271 O1 -0.3770620000 2 O1_1 O -0.6700940901 -0.3400292602 0.3107814825 O1 -0.3770620000 2 C5_1 C -0.5237291807 -0.2914111195 0.4376479785 C3 -0.1201610000 2 H4_1 H -0.5019457079 -0.5078896827 0.3743744934 H 0.1201610000 0 H6_1 H -0.5643140330 -0.0590277583 0.4962315065 H 0.1201610000 0 H5_1 H -0.4738334777 -0.3550694684 0.4523186394 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_110 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 23.5617442009 _cell_length_b 3.9002175704 _cell_length_c 30.0231107214 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.7620834006 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3232980648 0.7737625462 0.5052175131 S2 -0.0456008000 3 C8_0 C 0.3034151945 0.6345272698 0.5499772135 C3 0.4517458000 2 C11_0 C 0.4056681663 0.6394715907 0.5440666084 C3 0.0995224000 2 N0_0 N 0.2438890668 0.6738360739 0.5472348350 N -0.5066723000 2 C9_0 C 0.3590875991 0.4805686030 0.5931702942 C3 -0.4854364000 2 C1_0 C 0.4535229975 0.6871600434 0.5263622024 C4 -0.1639421000 3 C10_0 C 0.4168182752 0.4896085180 0.5891936863 C3 -0.1193350000 2 C2_0 C 0.1848984601 0.8207892455 0.5100920551 C3 0.4659746000 2 H0_0 H 0.2425919546 0.6003656524 0.5799158537 H 0.3325750000 0 C0_0 C 0.3559091626 0.3270712685 0.6342183283 C2 0.5043514000 1 H1_0 H 0.4618286558 0.9592869366 0.5221726242 H 0.0677642000 0 H2_0 H 0.4346449007 0.5654438933 0.4880793194 H 0.0677642000 0 H3_0 H 0.5016848425 0.5704463249 0.5549142433 H 0.0677642000 0 H8_0 H 0.4648279314 0.3835828104 0.6187390236 H 0.1201610000 0 C3_0 C 0.1323782702 0.8672833222 0.5203265761 C3 -0.3694294000 2 C7_0 C 0.1720176984 0.9311416104 0.4607716000 C3 -0.1393062000 2 N2_0 N 0.3517671845 0.1943100940 0.6674306486 N -0.4826460000 1 N1_0 N 0.1364719435 0.7425158246 0.5669131656 N 0.6580224000 2 C4_0 C 0.0726637911 1.0306354108 0.4834120716 C3 -0.0094750000 2 C6_0 C 0.1123837135 1.0872978490 0.4247213825 C3 -0.1201610000 2 H7_0 H 0.2082980740 0.8859171535 0.4494753474 H 0.1201610000 0 O0_0 O 0.1889356167 0.5899063272 0.6014732272 O1 -0.3770620000 2 O1_0 O 0.0877833360 0.7808112343 0.5722399620 O1 -0.3770620000 2 C5_0 C 0.0624127515 1.1418454420 0.4361039163 C3 -0.1201610000 2 H4_0 H 0.0345346976 1.0676211514 0.4928548648 H 0.1201610000 0 H6_0 H 0.1046643405 1.1656278771 0.3870885423 H 0.1201610000 0 H5_0 H 0.0155304528 1.2659132677 0.4081441218 H 0.1201610000 0 N2_1 N 0.3510902661 1.1741530918 0.4203607944 N -0.4826460000 1 C0_1 C 0.3542591009 1.0591789885 0.3856626408 C2 0.5043514000 1 C9_1 C 0.3569113227 0.9269579206 0.3431758674 C3 -0.4854364000 2 C8_1 C 0.3022924332 0.7656912507 0.3000406174 C3 0.4517458000 2 C10_1 C 0.4135557107 0.9496145627 0.3378932625 C3 -0.1193350000 2 S0_1 S 0.3220809092 0.6546621776 0.2540785220 S2 -0.0456008000 3 N0_1 N 0.2434037447 0.7079245865 0.2977166753 N -0.5066723000 2 C11_1 C 0.4029810284 0.8121571195 0.2921907073 C3 0.0995224000 2 H8_1 H 0.4602515714 1.0701880489 0.3670061381 H 0.1201610000 0 C2_1 C 0.1847642458 0.5572180662 0.2606764352 C3 0.4659746000 2 H0_1 H 0.2412643936 0.7863427508 0.3298511262 H 0.3325750000 0 C1_1 C 0.4507053194 0.7888511153 0.2739376064 C4 -0.1639421000 3 C3_1 C 0.1310239999 0.5240711120 0.2698567409 C3 -0.3694294000 2 C7_1 C 0.1733326165 0.4279737323 0.2126345183 C3 -0.1393062000 2 H1_1 H 0.4633010867 0.5216030989 0.2712370703 H 0.0677642000 0 H2_1 H 0.4296309906 0.9032672166 0.2349579573 H 0.0677642000 0 H3_1 H 0.4969728728 0.9251991315 0.3014580496 H 0.0677642000 0 N1_1 N 0.1350439506 0.6485690075 0.3163876014 N 0.6580224000 2 C4_1 C 0.0703318977 0.3713638517 0.2322329289 C3 -0.0094750000 2 C6_1 C 0.1132820936 0.2764664723 0.1762432000 C3 -0.1201610000 2 H7_1 H 0.2118578461 0.4481768852 0.2031841323 H 0.1201610000 0 O0_1 O 0.1873820637 0.8021401419 0.3509364673 O1 -0.3770620000 2 O1_1 O 0.0865841878 0.6065551422 0.3218926386 O1 -0.3770620000 2 C5_1 C 0.0611351836 0.2484425946 0.1857857771 C3 -0.1201610000 2 H4_1 H 0.0307787196 0.3533989246 0.2405641906 H 0.1201610000 0 H6_1 H 0.1071364631 0.1782780634 0.1399627951 H 0.1201610000 0 H5_1 H 0.0135996878 0.1327356412 0.1571932730 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_111 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.0211700833 _cell_length_b 3.9003827445 _cell_length_c 38.1606735711 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.5291701995 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6642155027 0.0903398182 0.5744987847 S2 -0.0456008000 3 C8_0 C -0.5620524287 -0.0039411044 0.5856065208 C3 0.4517458000 2 C11_0 C -0.6538110091 -0.0723864314 0.5323609498 C3 0.0995224000 2 N0_0 N -0.5216276359 0.0699843499 0.6165437676 N -0.5066723000 2 C9_0 C -0.5218405944 -0.1633737495 0.5573875313 C3 -0.4854364000 2 C1_0 C -0.7249199641 -0.0626263289 0.5069415277 C4 -0.1639421000 3 C10_0 C -0.5751193518 -0.1978736622 0.5273787800 C3 -0.1193350000 2 C2_0 C -0.5480667747 0.2253444662 0.6466347711 C3 0.4659746000 2 H0_0 H -0.4581794927 0.0165628391 0.6177677986 H 0.3325750000 0 C0_0 C -0.4387998739 -0.2810389739 0.5594769490 C2 0.5043514000 1 H1_0 H -0.7415701196 0.2025650840 0.5002419879 H 0.0677642000 0 H2_0 H -0.7806988398 -0.1865029404 0.5176787078 H 0.0677642000 0 H3_0 H -0.7068180820 -0.1936300317 0.4827303292 H 0.0677642000 0 H8_0 H -0.5557325657 -0.3134400940 0.5028644746 H 0.1201610000 0 C3_0 C -0.4892611576 0.3037287944 0.6740968016 C3 -0.3694294000 2 C7_0 C -0.6321824916 0.3166653274 0.6525981541 C3 -0.1393062000 2 N2_0 N -0.3702515781 -0.3840384641 0.5617922847 N -0.4826460000 1 N1_0 N -0.4023812964 0.2181078159 0.6719857715 N 0.6580224000 2 C4_0 C -0.5152049256 0.4672540598 0.7049945916 C3 -0.0094750000 2 C6_0 C -0.6564777378 0.4759385297 0.6832547116 C3 -0.1201610000 2 H7_0 H -0.6800644591 0.2566014621 0.6331677148 H 0.1201610000 0 O0_0 O -0.3759375048 0.0550147486 0.6456340613 O1 -0.3770620000 2 O1_0 O -0.3543440286 0.3028095017 0.6964619421 O1 -0.3770620000 2 C5_0 C -0.5978788547 0.5526696381 0.7097978320 C3 -0.1201610000 2 H4_0 H -0.4678635377 0.5238563454 0.7247769570 H 0.1201610000 0 H6_0 H -0.7220468144 0.5431733487 0.6864411085 H 0.1201610000 0 H5_0 H -0.6172551327 0.6784857468 0.7338712288 H 0.1201610000 0 O0_1 O -0.8516152438 0.4032818531 0.5538845278 O1 -0.3770620000 2 N1_1 N -0.8977582859 0.3364845947 0.5791759202 N 0.6580224000 2 O1_1 O -0.8695194338 0.1907266789 0.6064681172 O1 -0.3770620000 2 C3_1 C -0.9847753031 0.4225046458 0.5770248197 C3 -0.3694294000 2 C2_1 C -1.0429328737 0.3375106806 0.6040815087 C3 0.4659746000 2 C4_1 C -1.0117971904 0.5881197000 0.5462345524 C3 -0.0094750000 2 N0_1 N -1.0154546653 0.1769803170 0.6339245373 N -0.5066723000 2 C7_1 C -1.1274416600 0.4255744926 0.5978564517 C3 -0.1393062000 2 C5_1 C -1.0948546869 0.6689533891 0.5410709631 C3 -0.1201610000 2 H4_1 H -0.9649306946 0.6481088306 0.5267295358 H 0.1201610000 0 C8_1 C -1.0557927992 0.0679275819 0.6634509487 C3 0.4517458000 2 H0_1 H -0.9513140194 0.1376856696 0.6332517010 H 0.3325750000 0 C6_1 C -1.1528333298 0.5862009253 0.5672231825 C3 -0.1201610000 2 H7_1 H -1.1744516572 0.3649858704 0.6172690906 H 0.1201610000 0 H5_1 H -1.1149591275 0.7955267118 0.5170089680 H 0.1201610000 0 S0_1 S -1.1609866884 0.0956518969 0.6725363004 S2 -0.0456008000 3 C9_1 C -1.0129417964 -0.0885987301 0.6914650531 C3 -0.4854364000 2 H6_1 H -1.2189749704 0.6455321279 0.5637680327 H 0.1201610000 0 C11_1 C -1.1486243039 -0.0930912131 0.7135765723 C3 0.0995224000 2 C0_1 C -0.9263702294 -0.1506598925 0.6908831289 C2 0.5043514000 1 C10_1 C -1.0668825666 -0.1772301747 0.7196107092 C3 -0.1193350000 2 C1_1 C -1.2210501472 -0.1449167135 0.7371371340 C4 -0.1639421000 3 N2_1 N -0.8542660352 -0.1991228731 0.6898593917 N -0.4826460000 1 H8_1 H -1.0452879037 -0.3024671224 0.7434565476 H 0.1201610000 0 H1_1 H -1.2734263812 -0.2699517980 0.7235197709 H 0.0677642000 0 H2_1 H -1.2437292116 0.1008410899 0.7473124497 H 0.0677642000 0 H3_1 H -1.2015689523 -0.3027953243 0.7595557129 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_112 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.6241206923 _cell_length_b 3.8815151535 _cell_length_c 15.2064124621 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.9046726232 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4557232180 0.4461341562 0.4469180515 S2 -0.0456008000 3 C8_0 C 0.4507590896 0.5630227576 0.5575565434 C3 0.4517458000 2 C11_0 C 0.4761516797 0.5832002983 0.4404727026 C3 0.0995224000 2 N0_0 N 0.4359310822 0.5155791740 0.6125983819 N -0.5066723000 2 C9_0 C 0.4645908673 0.7099784093 0.5876233478 C3 -0.4854364000 2 C1_0 C 0.4880021304 0.5526263069 0.3555914404 C4 -0.1639421000 3 C10_0 C 0.4788900665 0.7163227492 0.5201632114 C3 -0.1193350000 2 C2_0 C 0.4212220388 0.3738563851 0.5979427344 C3 0.4659746000 2 H0_0 H 0.4355413031 0.5809364487 0.6790500371 H 0.3325750000 0 C0_0 C 0.4640309613 0.8388502989 0.6745527912 C2 0.5043514000 1 H1_0 H 0.4900164542 0.2829664078 0.3347272124 H 0.0677642000 0 H2_0 H 0.5000160780 0.6642549862 0.3639794146 H 0.0677642000 0 H3_0 H 0.4832621038 0.6879297531 0.3013461497 H 0.0677642000 0 H8_0 H 0.4908054155 0.8174691455 0.5313250807 H 0.1201610000 0 C3_0 C 0.4080844728 0.3181773698 0.6712233889 C3 -0.3694294000 2 C7_0 C 0.4180800112 0.2763206250 0.5126674882 C3 -0.1393062000 2 N2_0 N 0.4633014615 0.9499221441 0.7467420223 N -0.4826460000 1 N1_0 N 0.4092795624 0.4180020035 0.7608074093 N 0.6580224000 2 C4_0 C 0.3930785389 0.1652930657 0.6575374305 C3 -0.0094750000 2 C6_0 C 0.4031791874 0.1273093398 0.5007507085 C3 -0.1201610000 2 H7_0 H 0.4272252399 0.3252639036 0.4538541954 H 0.1201610000 0 O0_0 O 0.3975325800 0.3523364467 0.8214872406 O1 -0.3770620000 2 O1_0 O 0.4221224693 0.5746565312 0.7767158329 O1 -0.3770620000 2 C5_0 C 0.3905752768 0.0684527954 0.5733654845 C3 -0.1201610000 2 H4_0 H 0.3834856478 0.1268526713 0.7149247691 H 0.1201610000 0 H6_0 H 0.4013559300 0.0576829008 0.4335695984 H 0.1201610000 0 H5_0 H 0.3788396277 -0.0481705497 0.5643494349 H 0.1201610000 0 H5_1 H 0.3731661380 0.5497777190 0.4523492373 H 0.1201610000 0 C5_1 C 0.3614908652 0.4317854989 0.4427854327 C3 -0.1201610000 2 C4_1 C 0.3591044143 0.3364296891 0.3583157653 C3 -0.0094750000 2 C6_1 C 0.3488432118 0.3698553000 0.5150040521 C3 -0.1201610000 2 C3_1 C 0.3441805621 0.1816721261 0.3439726743 C3 -0.3694294000 2 H4_1 H 0.3687326879 0.3773070155 0.3012195379 H 0.1201610000 0 C7_1 C 0.3340274849 0.2186295221 0.5024435940 C3 -0.1393062000 2 H6_1 H 0.3505702716 0.4387421621 0.5823838533 H 0.1201610000 0 N1_1 N 0.3430964400 0.0839955781 0.2541031784 N 0.6580224000 2 C2_1 C 0.3310212523 0.1218292283 0.4168745335 C3 0.4659746000 2 H7_1 H 0.3248504192 0.1671875230 0.5609685685 H 0.1201610000 0 O0_1 O 0.3303786054 -0.0758756585 0.2376344746 O1 -0.3770620000 2 O1_1 O 0.3548134832 0.1549711116 0.1937260332 O1 -0.3770620000 2 N0_1 N 0.3164310728 -0.0237454413 0.4015968913 N -0.5066723000 2 C8_1 C 0.3016476544 -0.0790077741 0.4563807178 C3 0.4517458000 2 H0_1 H 0.3169363997 -0.0886598352 0.3350304101 H 0.3325750000 0 S0_1 S 0.2964035463 0.0399078224 0.5667015094 S2 -0.0456008000 3 C9_1 C 0.2880770331 -0.2364359888 0.4261774848 C3 -0.4854364000 2 C11_1 C 0.2761878753 -0.1099093985 0.5728160254 C3 0.0995224000 2 C0_1 C 0.2888279052 -0.3620498732 0.3388070237 C2 0.5043514000 1 C10_1 C 0.2737630658 -0.2514836317 0.4934700958 C3 -0.1193350000 2 C1_1 C 0.2641538618 -0.0746099791 0.6569610485 C4 -0.1639421000 3 N2_1 N 0.2896934235 -0.4669048104 0.2659349175 N -0.4826460000 1 H8_1 H 0.2622042408 -0.3717321504 0.4828653317 H 0.1201610000 0 H1_1 H 0.2617744362 0.1971240575 0.6747104269 H 0.0677642000 0 H2_1 H 0.2523080720 -0.1955530597 0.6491402675 H 0.0677642000 0 H3_1 H 0.2689179909 -0.1976634001 0.7129009191 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_113 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6074044579 _cell_length_b 10.6790044427 _cell_length_c 14.7919417539 _cell_angle_alpha 86.2821194041 _cell_angle_beta 82.4608622695 _cell_angle_gamma 85.5288011571 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9443428547 0.7843136767 0.2171557087 S2 -0.0456008000 3 C8_0 C 1.0627651898 0.8122433970 0.1110322581 C3 0.4517458000 2 C11_0 C 0.9221479757 0.6278147892 0.1981671206 C3 0.0995224000 2 N0_0 N 1.1336460020 0.9227772431 0.0779036670 N -0.5066723000 2 C9_0 C 1.0807793246 0.7030021887 0.0616235089 C3 -0.4854364000 2 C1_0 C 0.8366533138 0.5424449999 0.2719311438 C4 -0.1639421000 3 C10_0 C 0.9992605549 0.5995139839 0.1123956923 C3 -0.1193350000 2 C2_0 C 1.1408286612 1.0335819279 0.1187735622 C3 0.4659746000 2 H0_0 H 1.2079940673 0.9231777558 0.0139888713 H 0.3325750000 0 C0_0 C 1.1745997572 0.6960439441 -0.0266715091 C2 0.5043514000 1 H1_0 H 0.7100135537 0.5845408333 0.3049575488 H 0.0677642000 0 H2_0 H 0.9220409710 0.5184724878 0.3258829978 H 0.0677642000 0 H3_0 H 0.8120991242 0.4547433954 0.2424605390 H 0.0677642000 0 H8_0 H 1.0012045857 0.5063484082 0.0864528161 H 0.1201610000 0 C3_0 C 1.2445222184 1.1312624903 0.0732910077 C3 -0.3694294000 2 C7_0 C 1.0500692393 1.0584063769 0.2061940101 C3 -0.1393062000 2 N2_0 N 1.2522339433 0.6894238974 -0.1002430985 N -0.4826460000 1 N1_0 N 1.3424403421 1.1201362795 -0.0158719903 N 0.6580224000 2 C4_0 C 1.2559859257 1.2441673120 0.1154319268 C3 -0.0094750000 2 C6_0 C 1.0625852364 1.1703747018 0.2462141031 C3 -0.1201610000 2 H7_0 H 0.9666974568 0.9897482148 0.2440954566 H 0.1201610000 0 O0_0 O 1.4343276969 1.2071117297 -0.0497679938 O1 -0.3770620000 2 O1_0 O 1.3339177342 1.0218358243 -0.0587074809 O1 -0.3770620000 2 C5_0 C 1.1660652730 1.2641632464 0.2010630239 C3 -0.1201610000 2 H4_0 H 1.3393464214 1.3136348736 0.0783433557 H 0.1201610000 0 H6_0 H 0.9912452010 1.1854965964 0.3138840902 H 0.1201610000 0 H5_0 H 1.1750421065 1.3515465563 0.2335238014 H 0.1201610000 0 O1_1 O 0.7524744705 0.8076748565 0.4080083884 O1 -0.3770620000 2 N1_1 N 0.7523913943 0.8924361682 0.4619300862 N 0.6580224000 2 O0_1 O 0.8426441365 0.9872865759 0.4409616954 O1 -0.3770620000 2 C3_1 C 0.6468440140 0.8822138289 0.5494757658 C3 -0.3694294000 2 C2_1 C 0.6261279789 0.9799573269 0.6129483138 C3 0.4659746000 2 C4_1 C 0.5596820207 0.7705073650 0.5696733893 C3 -0.0094750000 2 N0_1 N 0.7093796908 1.0894479294 0.5916778382 N -0.5066723000 2 C7_1 C 0.5149757345 0.9569034410 0.6958212241 C3 -0.1393062000 2 C5_1 C 0.4512022962 0.7523192191 0.6510233130 C3 -0.1201610000 2 H4_1 H 0.5810451833 0.7000302989 0.5187682580 H 0.1201610000 0 C8_1 C 0.6928184466 1.2001317792 0.6350678208 C3 0.4517458000 2 H0_1 H 0.7896821234 1.0863956986 0.5295785779 H 0.3325750000 0 C6_1 C 0.4299344179 0.8466068985 0.7142533901 C3 -0.1201610000 2 H7_1 H 0.4955481061 1.0252635093 0.7481007825 H 0.1201610000 0 H5_1 H 0.3831927820 0.6660031867 0.6657314474 H 0.1201610000 0 S0_1 S 0.5777199295 1.2259498269 0.7414342619 S2 -0.0456008000 3 C9_1 C 0.7694420064 1.3108007982 0.5978527778 C3 -0.4854364000 2 H6_1 H 0.3478866902 0.8319138065 0.7796161779 H 0.1201610000 0 C11_1 C 0.6266504002 1.3824310163 0.7368538074 C3 0.0995224000 2 C0_1 C 0.8772659046 1.3187844681 0.5128738441 C2 0.5043514000 1 C10_1 C 0.7281511722 1.4136537384 0.6562336741 C3 -0.1193350000 2 C1_1 C 0.5594030760 1.4607458061 0.8158215430 C4 -0.1639421000 3 N2_1 N 0.9686003430 1.3252358745 0.4426898035 N -0.4826460000 1 H8_1 H 0.7742999917 1.5070049778 0.6374532217 H 0.1201610000 0 H1_1 H 0.5315728298 1.5589913094 0.7924816355 H 0.0677642000 0 H2_1 H 0.6574832433 1.4583126035 0.8644150846 H 0.0677642000 0 H3_1 H 0.4367007948 1.4273397526 0.8538146672 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_114 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.8451429806 _cell_length_b 3.9587881731 _cell_length_c 31.9760531934 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8208520548 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6510069222 0.6016281092 0.5812140043 S2 -0.0456008000 3 C8_0 C -0.6703282594 0.5333595447 0.5293125701 C3 0.4517458000 2 C11_0 C -0.5678785174 0.4138726018 0.5761621501 C3 0.0995224000 2 N0_0 N -0.7301821526 0.6291324714 0.5086955126 N -0.5066723000 2 C9_0 C -0.6141019439 0.3614750525 0.5091258695 C3 -0.4854364000 2 C1_0 C -0.5193031690 0.3941464771 0.6121879874 C4 -0.1639421000 3 C10_0 C -0.5563643875 0.2992226876 0.5362838440 C3 -0.1193350000 2 C2_0 C -0.7895230223 0.8022732656 0.5214614500 C3 0.4659746000 2 H0_0 H -0.7317758469 0.5721102777 0.4770219864 H 0.3325750000 0 C0_0 C -0.6171213567 0.2519553845 0.4672765852 C2 0.5043514000 1 H1_0 H -0.5455767950 0.2824520224 0.6398390941 H 0.0677642000 0 H2_0 H -0.5005474739 0.6462446927 0.6209692411 H 0.0677642000 0 H3_0 H -0.4727917891 0.2414209963 0.6033001118 H 0.0677642000 0 H8_0 H -0.5077028808 0.1716403643 0.5266408361 H 0.1201610000 0 C3_0 C -0.8442038101 0.8741816052 0.4921926293 C3 -0.3694294000 2 C7_0 C -0.8012299984 0.9162883249 0.5629681561 C3 -0.1393062000 2 N2_0 N -0.6210985871 0.1536734555 0.4328264427 N -0.4826460000 1 N1_0 N -0.8416401655 0.7561899058 0.4498121701 N 0.6580224000 2 C4_0 C -0.9051530661 1.0563349429 0.5046110037 C3 -0.0094750000 2 C6_0 C -0.8618593299 1.0925432890 0.5746453332 C3 -0.1201610000 2 H7_0 H -0.7623832246 0.8638817873 0.5867785166 H 0.1201610000 0 O0_0 O -0.7872254827 0.6004299020 0.4361378924 O1 -0.3770620000 2 O1_0 O -0.8939795021 0.8056349309 0.4272562410 O1 -0.3770620000 2 C5_0 C -0.9143979866 1.1654773305 0.5453435623 C3 -0.1201610000 2 H4_0 H -0.9443502537 1.1070289410 0.4809175499 H 0.1201610000 0 H6_0 H -0.8681339745 1.1724412052 0.6071699024 H 0.1201610000 0 H5_0 H -0.9618378095 1.3064845083 0.5545564013 H 0.1201610000 0 O0_1 O -0.7056881814 0.6175278750 0.6888490577 O1 -0.3770620000 2 N1_1 N -0.6531817278 0.7779239779 0.7030198442 N 0.6580224000 2 O1_1 O -0.6015311244 0.8559592022 0.6799446545 O1 -0.3770620000 2 C3_1 C -0.6526177902 0.8690801721 0.7464200794 C3 -0.3694294000 2 C2_1 C -0.7093893083 0.7845060033 0.7751860495 C3 0.4659746000 2 C4_1 C -0.5923191201 1.0432494958 0.7601212272 C3 -0.0094750000 2 N0_1 N -0.7674466048 0.6140196790 0.7612749365 N -0.5066723000 2 C7_1 C -0.7013876102 0.8863652164 0.8172409237 C3 -0.1393062000 2 C5_1 C -0.5863018099 1.1366742269 0.8014672366 C3 -0.1201610000 2 H4_1 H -0.5510677636 1.1025422596 0.7369652177 H 0.1201610000 0 C8_1 C -0.8282073367 0.5015287899 0.7810917826 C3 0.4517458000 2 H0_1 H -0.7629982770 0.5687245100 0.7292971177 H 0.3325750000 0 C6_1 C -0.6416590484 1.0579566148 0.8300357038 C3 -0.1201610000 2 H7_1 H -0.7427155631 0.8309107842 0.8404669169 H 0.1201610000 0 H5_1 H -0.5393167933 1.2715444875 0.8115998365 H 0.1201610000 0 S0_1 S -0.8500987553 0.5277837332 0.8337064467 S2 -0.0456008000 3 C9_1 C -0.8829184971 0.3413521301 0.7594320419 C3 -0.4854364000 2 H6_1 H -0.6381255500 1.1333830595 0.8627563431 H 0.1201610000 0 C11_1 C -0.9319238224 0.3326922060 0.8272648041 C3 0.0995224000 2 C0_1 C -0.8788607830 0.2775663405 0.7161107994 C2 0.5043514000 1 C10_1 C -0.9412064101 0.2483748783 0.7862634430 C3 -0.1193350000 2 C1_1 C -0.9810245150 0.2714825043 0.8635756009 C4 -0.1639421000 3 N2_1 N -0.8744760037 0.2254334536 0.6800879691 N -0.4826460000 1 H8_1 H -0.9882508344 0.1197269829 0.7752792520 H 0.1201610000 0 H1_1 H -0.9996849250 0.5092840649 0.8775515288 H 0.0677642000 0 H2_1 H -0.9548507565 0.1267140752 0.8882203185 H 0.0677642000 0 H3_1 H -1.0275229639 0.1310909810 0.8529671045 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_115 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9020310067 _cell_length_b 19.9671260200 _cell_length_c 30.5817245087 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.4614706943 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1707057283 0.1487393307 -0.4185814234 S2 -0.0456008000 3 C8_0 C -0.0140804087 0.1698266295 -0.4718536404 C3 0.4517458000 2 C11_0 C -0.0116770495 0.0676026889 -0.4241443096 C3 0.0995224000 2 N0_0 N -0.0587477787 0.2293960238 -0.4929018483 N -0.5066723000 2 C9_0 C 0.1635648173 0.1154059350 -0.4929336018 C3 -0.4854364000 2 C1_0 C -0.0680260369 0.0190227433 -0.3870857463 C4 -0.1639421000 3 C10_0 C 0.1596836002 0.0578093451 -0.4652015907 C3 -0.1193350000 2 C2_0 C -0.2253241127 0.2871425911 -0.4789643474 C3 0.4659746000 2 H0_0 H 0.0347551386 0.2319726248 -0.5260020086 H 0.3325750000 0 C0_0 C 0.3312622054 0.1191312846 -0.5361751143 C2 0.5043514000 1 H1_0 H 0.0242602339 0.0396011483 -0.3572368164 H 0.0677642000 0 H2_0 H 0.0711862800 -0.0275597468 -0.3962563346 H 0.0677642000 0 H3_0 H -0.3428223673 0.0068624522 -0.3793376025 H 0.0677642000 0 H8_0 H 0.2802663395 0.0104521078 -0.4754365396 H 0.1201610000 0 C3_0 C -0.2518967012 0.3413682453 -0.5092109758 C3 -0.3694294000 2 C7_0 C -0.3758496637 0.2974802445 -0.4351648688 C3 -0.1393062000 2 N2_0 N 0.4754737319 0.1233535074 -0.5718597180 N -0.4826460000 1 N1_0 N -0.0889842506 0.3401638083 -0.5535861084 N 0.6580224000 2 C4_0 C -0.4344695571 0.4000078460 -0.4958326789 C3 -0.0094750000 2 C6_0 C -0.5518734078 0.3557263186 -0.4226558031 C3 -0.1201610000 2 H7_0 H -0.3510737286 0.2597722612 -0.4100911151 H 0.1201610000 0 O0_0 O -0.0990377559 0.3915613597 -0.5767409137 O1 -0.3770620000 2 O1_0 O 0.0660377204 0.2877131793 -0.5684332088 O1 -0.3770620000 2 C5_0 C -0.5870587356 0.4072916167 -0.4531527617 C3 -0.1201610000 2 H4_0 H -0.4517134384 0.4387488227 -0.5204745403 H 0.1201610000 0 H6_0 H -0.6656471156 0.3610952409 -0.3886174397 H 0.1201610000 0 H5_0 H -0.7338783345 0.4522465920 -0.4432827295 H 0.1201610000 0 N2_1 N -0.6524588326 0.1237415575 -0.3234639253 N -0.4826460000 1 C0_1 C -0.5828474388 0.1178021628 -0.2873887088 C2 0.5043514000 1 C9_1 C -0.5027278626 0.1127891844 -0.2437803236 C3 -0.4854364000 2 C8_1 C -0.3586968742 0.1661708636 -0.2221694919 C3 0.4517458000 2 C10_1 C -0.5634705711 0.0552468812 -0.2162959768 C3 -0.1193350000 2 S0_1 S -0.3093150585 0.1441761334 -0.1687141187 S2 -0.0456008000 3 N0_1 N -0.2689468292 0.2256164175 -0.2428147579 N -0.5066723000 2 C11_1 C -0.4707463578 0.0640553032 -0.1748319594 C3 0.0995224000 2 H8_1 H -0.6787131301 0.0093040561 -0.2269590257 H 0.1201610000 0 C2_1 C -0.1222689180 0.2827764200 -0.2286687403 C3 0.4659746000 2 H0_1 H -0.3097317420 0.2293274450 -0.2756979617 H 0.3325750000 0 C1_1 C -0.4936544811 0.0155284241 -0.1376555168 C4 -0.1639421000 3 C3_1 C -0.0444077480 0.3373746001 -0.2587046235 C3 -0.3694294000 2 C7_1 C -0.0397931265 0.2919015781 -0.1851778417 C3 -0.1393062000 2 H1_1 H -0.6159104158 -0.0308033847 -0.1472947356 H 0.0677642000 0 H2_1 H -0.6447552146 0.0361027731 -0.1081920919 H 0.0677642000 0 H3_1 H -0.2366866936 0.0029441064 -0.1287592752 H 0.0677642000 0 N1_1 N -0.1236449808 0.3360967897 -0.3032835410 N 0.6580224000 2 C4_1 C 0.1100867070 0.3962361003 -0.2449714193 C3 -0.0094750000 2 C6_1 C 0.1111523729 0.3503124577 -0.1723225822 C3 -0.1201610000 2 H7_1 H -0.0960883315 0.2527568757 -0.1607056158 H 0.1201610000 0 O0_1 O -0.0488399517 0.3857980606 -0.3273728366 O1 -0.3770620000 2 O1_1 O -0.2708144848 0.2852460789 -0.3175316100 O1 -0.3770620000 2 C5_1 C 0.1879970644 0.4030900186 -0.2023209004 C3 -0.1201610000 2 H4_1 H 0.1662745925 0.4357643013 -0.2692014791 H 0.1201610000 0 H6_1 H 0.1715391729 0.3549010706 -0.1384980082 H 0.1201610000 0 H5_1 H 0.3096886789 0.4486981817 -0.1921616448 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_116 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9108080077 _cell_length_b 77.5171406380 _cell_length_c 7.8914437869 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.3703803246 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7806667739 0.6691096396 0.6257965002 S2 -0.0456008000 3 C8_0 C -0.9209154565 0.6740148360 0.8397818229 C3 0.4517458000 2 C11_0 C -0.9660808202 0.6486434599 0.6465375969 C3 0.0995224000 2 N0_0 N -0.8616290708 0.6888631980 0.9245299932 N -0.5066723000 2 C9_0 C -1.1122970269 0.6602081779 0.9230506050 C3 -0.4854364000 2 C1_0 C -0.9411548480 0.6367215687 0.4967551255 C4 -0.1639421000 3 C10_0 C -1.1323673977 0.6459308735 0.8110622073 C3 -0.1193350000 2 C2_0 C -0.6783851579 0.7035225052 0.8721757777 C3 0.4659746000 2 H0_0 H -0.9677141325 0.6895227773 1.0541235412 H 0.3325750000 0 C0_0 C -1.2738085076 0.6608322863 1.0961729362 C2 0.5043514000 1 H1_0 H -1.0554371304 0.6425336163 0.3922219008 H 0.0677642000 0 H2_0 H -1.0797390011 0.6247037294 0.5371122317 H 0.0677642000 0 H3_0 H -0.6711490663 0.6334812464 0.4435044329 H 0.0677642000 0 H8_0 H -1.2678406793 0.6340365641 0.8529163804 H 0.1201610000 0 C3_0 C -0.6577837590 0.7171988878 0.9927264218 C3 -0.3694294000 2 C7_0 C -0.5030036902 0.7061384173 0.7025174663 C3 -0.1393062000 2 N2_0 N -1.4125448974 0.6615617172 1.2395932762 N -0.4826460000 1 N1_0 N -0.8268195493 0.7164216467 1.1686229554 N 0.6580224000 2 C4_0 C -0.4718672413 0.7323607391 0.9414858148 C3 -0.0094750000 2 C6_0 C -0.3174595048 0.7210963453 0.6553559899 C3 -0.1201610000 2 H7_0 H -0.5100992153 0.6962980021 0.6050198072 H 0.1201610000 0 O0_0 O -0.7955593469 0.7287874448 1.2662703724 O1 -0.3770620000 2 O1_0 O -1.0067225758 0.7032990472 1.2219107200 O1 -0.3770620000 2 C5_0 C -0.3006935128 0.7343667029 0.7749485402 C3 -0.1201610000 2 H4_0 H -0.4683341270 0.7424072495 1.0372814700 H 0.1201610000 0 H6_0 H -0.1826251980 0.7223846622 0.5233344706 H 0.1201610000 0 H5_0 H -0.1518482619 0.7460634931 0.7390985217 H 0.1201610000 0 H8_1 H -0.6285075235 0.6152961638 0.7615159556 H 0.1201610000 0 C10_1 C -0.7639462982 0.6034406057 0.8048508093 C3 -0.1193350000 2 C9_1 C -0.7853281857 0.5890568591 0.6941838833 C3 -0.4854364000 2 C11_1 C -0.9288630475 0.6008727518 0.9698660428 C3 0.0995224000 2 C0_1 C -0.6251238100 0.5883726703 0.5208447682 C2 0.5043514000 1 C8_1 C -0.9761761301 0.5753167400 0.7790528986 C3 0.4517458000 2 S0_1 S -1.1146893850 0.5804370379 0.9926834435 S2 -0.0456008000 3 C1_1 C -0.9528213736 0.6128689087 1.1190307511 C4 -0.1639421000 3 N2_1 N -0.4868705538 0.5877202518 0.3773036076 N -0.4826460000 1 N0_1 N -1.0360598885 0.5603207576 0.6967829413 N -0.5066723000 2 H1_1 H -0.8115682225 0.6248093655 1.0784789818 H 0.0677642000 0 H2_1 H -0.8409027767 0.6070334443 1.2242311869 H 0.0677642000 0 H3_1 H -1.2225170991 0.6162500396 1.1714548310 H 0.0677642000 0 C2_1 C -1.2202638909 0.5457523157 0.7524414796 C3 0.4659746000 2 H0_1 H -0.9286041200 0.5593600942 0.5676351971 H 0.3325750000 0 C3_1 C -1.2410492021 0.5317535745 0.6355052650 C3 -0.3694294000 2 C7_1 C -1.3966441590 0.5435735397 0.9226155081 C3 -0.1393062000 2 N1_1 N -1.0733895674 0.5320993036 0.4592900011 N 0.6580224000 2 C4_1 C -1.4264531666 0.5167019192 0.6910305616 C3 -0.0094750000 2 C6_1 C -1.5816708735 0.5287054481 0.9739886882 C3 -0.1201610000 2 H7_1 H -1.3903580861 0.5536902264 1.0173816874 H 0.1201610000 0 O0_1 O -0.8900325299 0.5450360790 0.4033786629 O1 -0.3770620000 2 O1_1 O -1.1090716995 0.5196207762 0.3640365921 O1 -0.3770620000 2 C5_1 C -1.5973461319 0.5151127066 0.8579355096 C3 -0.1201610000 2 H4_1 H -1.4294000651 0.5062568574 0.5997996262 H 0.1201610000 0 H6_1 H -1.7152087257 0.5277044696 1.1064790909 H 0.1201610000 0 H5_1 H -1.7412018473 0.5033744961 0.8974434797 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_117 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9023369888 _cell_length_b 11.0580352530 _cell_length_c 14.0926044037 _cell_angle_alpha 75.3245155423 _cell_angle_beta 90.1521916544 _cell_angle_gamma 87.6413770631 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2489189939 0.2171208279 0.3969842457 S2 -0.0456008000 3 C8_0 C 0.1973262114 0.1374188887 0.5144840486 C3 0.4517458000 2 C11_0 C 0.1947201743 0.3622683165 0.4177179164 C3 0.0995224000 2 N0_0 N 0.2067778611 0.0105822636 0.5536217892 N -0.5066723000 2 C9_0 C 0.1411852102 0.2222484360 0.5680833991 C3 -0.4854364000 2 C1_0 C 0.2054537974 0.4780098887 0.3366063207 C4 -0.1639421000 3 C10_0 C 0.1416883699 0.3493154331 0.5119221399 C3 -0.1193350000 2 C2_0 C 0.2655469041 -0.0867329831 0.5170954488 C3 0.4659746000 2 H0_0 H 0.1655880385 -0.0216396228 0.6251496429 H 0.3325750000 0 C0_0 C 0.0883599703 0.1831282714 0.6659712566 C2 0.5043514000 1 H1_0 H 0.1071985272 0.4814005131 0.2803984527 H 0.0677642000 0 H2_0 H 0.3298834021 0.4846471943 0.3015145982 H 0.0677642000 0 H3_0 H 0.1848817884 0.5604962483 0.3656593133 H 0.0677642000 0 H8_0 H 0.1051801419 0.4277030310 0.5420373500 H 0.1201610000 0 C3_0 C 0.2521941545 -0.2133494979 0.5743230396 C3 -0.3694294000 2 C7_0 C 0.3408520319 -0.0701050751 0.4240647797 C3 -0.1393062000 2 N2_0 N 0.0432131086 0.1478981798 0.7470817384 N -0.4826460000 1 N1_0 N 0.1746326761 -0.2435048974 0.6685433800 N 0.6580224000 2 C4_0 C 0.3172420978 -0.3146177551 0.5402967588 C3 -0.0094750000 2 C6_0 C 0.4035865729 -0.1713887567 0.3918433839 C3 -0.1201610000 2 H7_0 H 0.3546078250 0.0231113564 0.3765843928 H 0.1201610000 0 O0_0 O 0.1364314924 -0.1561610178 0.7093679244 O1 -0.3770620000 2 O1_0 O 0.1465842237 -0.3542445084 0.7094649987 O1 -0.3770620000 2 C5_0 C 0.3940743872 -0.2944418847 0.4499951398 C3 -0.1201610000 2 H4_0 H 0.3091832758 -0.4082438114 0.5884632379 H 0.1201610000 0 H6_0 H 0.4633148721 -0.1542316012 0.3202573982 H 0.1201610000 0 H5_0 H 0.4495185090 -0.3717580765 0.4241223283 H 0.1201610000 0 H1_1 H 0.1578334436 0.0742186646 0.1627759252 H 0.0677642000 0 C1_1 C 0.0689155061 0.1168851642 0.1020983150 C4 -0.1639421000 3 C11_1 C 0.1423862203 0.2248783396 0.0313225709 C3 0.0995224000 2 H2_1 H 0.0380192594 0.0448307803 0.0646171375 H 0.0677642000 0 H3_1 H -0.0465098731 0.1439807165 0.1360489167 H 0.0677642000 0 S0_1 S 0.1699707180 0.3641651367 0.0642846102 S2 -0.0456008000 3 C10_1 C 0.1968397256 0.2339551380 -0.0620739308 C3 -0.1193350000 2 C8_1 C 0.2582407472 0.4356932214 -0.0471073029 C3 0.4517458000 2 C9_1 C 0.2630308634 0.3526393279 -0.1078570154 C3 -0.4854364000 2 H8_1 H 0.1866219003 0.1600505785 -0.0998957594 H 0.1201610000 0 N0_1 N 0.3196150795 0.5536123592 -0.0746538845 N -0.5066723000 2 C0_1 C 0.3310653516 0.3816468893 -0.2028432873 C2 0.5043514000 1 C2_1 C 0.3217473066 0.6484337321 -0.0283776799 C3 0.4659746000 2 H0_1 H 0.3709369320 0.5800817208 -0.1439953208 H 0.3325750000 0 N2_1 N 0.3891186243 0.4047463163 -0.2814213830 N -0.4826460000 1 C3_1 C 0.3916369549 0.7661151345 -0.0756104591 C3 -0.3694294000 2 C7_1 C 0.2556500019 0.6378568065 0.0663805896 C3 -0.1393062000 2 N1_1 N 0.4667817694 0.7900389882 -0.1706344182 N 0.6580224000 2 C4_1 C 0.3903048739 0.8645642093 -0.0291603465 C3 -0.0094750000 2 C6_1 C 0.2572333834 0.7356214218 0.1110691106 C3 -0.1201610000 2 H7_1 H 0.1998801059 0.5514862795 0.1054434163 H 0.1201610000 0 O0_1 O 0.4781196835 0.7027213884 -0.2139481037 O1 -0.3770620000 2 O1_1 O 0.5215180606 0.8954294825 -0.2084277028 O1 -0.3770620000 2 C5_1 C 0.3249231049 0.8502390939 0.0635340408 C3 -0.1201610000 2 H4_1 H 0.4423881312 0.9519538881 -0.0693143429 H 0.1201610000 0 H6_1 H 0.2024444222 0.7241492698 0.1834864847 H 0.1201610000 0 H5_1 H 0.3243193482 0.9267428216 0.0992226827 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_118 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.1250946720 _cell_length_b 14.2578593089 _cell_length_c 23.2423990089 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5233176332 0.2982546766 0.8692522444 S2 -0.0456008000 3 C8_0 C 0.5530519870 0.1793772900 0.8597961935 C3 0.4517458000 2 C11_0 C 0.4880706499 0.2875281615 0.9427901925 C3 0.0995224000 2 N0_0 N 0.5891798653 0.1345902093 0.8087597774 N -0.5066723000 2 C9_0 C 0.5399098222 0.1330578778 0.9130476988 C3 -0.4854364000 2 C1_0 C 0.4513457258 0.3736263071 0.9775186426 C4 -0.1639421000 3 C10_0 C 0.5006766788 0.1957463393 0.9596653124 C3 -0.1193350000 2 C2_0 C 0.5714024685 0.1644045870 0.7528628324 C3 0.4659746000 2 H0_0 H 0.6333790245 0.0653863091 0.8106813652 H 0.3325750000 0 C0_0 C 0.5661899602 0.0356515214 0.9197537967 C2 0.5043514000 1 H1_0 H 0.4123094365 0.3541013984 1.0215390038 H 0.0677642000 0 H2_0 H 0.3355702463 0.4152024963 0.9593370866 H 0.0677642000 0 H3_0 H 0.5766914020 0.4186407714 0.9791674739 H 0.0677642000 0 H8_0 H 0.4802884723 0.1711452477 1.0035903705 H 0.1201610000 0 C3_0 C 0.6181626758 0.1026914455 0.7062696747 C3 -0.3694294000 2 C7_0 C 0.5064719683 0.2547158440 0.7377144137 C3 -0.1393062000 2 N2_0 N 0.5914877533 -0.0449824808 0.9258260323 N -0.4826460000 1 N1_0 N 0.6921489650 0.0104167482 0.7151254001 N 0.6580224000 2 C4_0 C 0.5979030627 0.1316909341 0.6486937662 C3 -0.0094750000 2 C6_0 C 0.4910185299 0.2824744222 0.6809399970 C3 -0.1201610000 2 H7_0 H 0.4651672155 0.3043086866 0.7708466897 H 0.1201610000 0 O0_0 O 0.7100991303 -0.0207464446 0.7660761810 O1 -0.3770620000 2 O1_0 O 0.7403377953 -0.0373537617 0.6727727445 O1 -0.3770620000 2 C5_0 C 0.5363089302 0.2209221073 0.6358457523 C3 -0.1201610000 2 H4_0 H 0.6344134921 0.0816406128 0.6152447656 H 0.1201610000 0 H6_0 H 0.4427642703 0.3531357569 0.6714272809 H 0.1201610000 0 H5_0 H 0.5237803693 0.2440805577 0.5914249424 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_119 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.2599738575 _cell_length_b 7.2223652510 _cell_length_c 43.8480661547 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2939233978 1.1148783667 0.6836417971 S2 -0.0456008000 3 C8_0 C -0.1829429142 1.1241611481 0.6908578945 C3 0.4517458000 2 C11_0 C -0.2786410629 1.0779291428 0.6448125703 C3 0.0995224000 2 N0_0 N -0.1434234017 1.1531129485 0.7184334012 N -0.5066723000 2 C9_0 C -0.1356732452 1.0990251265 0.6636384947 C3 -0.4854364000 2 C1_0 C -0.3565245296 1.0624572702 0.6244065875 C4 -0.1639421000 3 C10_0 C -0.1913012747 1.0724446828 0.6377485579 C3 -0.1193350000 2 C2_0 C -0.1757714567 1.1982770575 0.7465671811 C3 0.4659746000 2 H0_0 H -0.0755652653 1.1438793555 0.7188842829 H 0.3325750000 0 C0_0 C -0.0436030359 1.1117159756 0.6624106975 C2 0.5043514000 1 H1_0 H -0.3997520576 0.9474539844 0.6310574341 H 0.0677642000 0 H2_0 H -0.3348240704 1.0388021149 0.6008979917 H 0.0677642000 0 H3_0 H -0.3959285824 1.1899391800 0.6244035556 H 0.0677642000 0 H8_0 H -0.1654937008 1.0507934931 0.6148705650 H 0.1201610000 0 C3_0 C -0.1164264369 1.2341308776 0.7713249722 C3 -0.3694294000 2 C7_0 C -0.2662472147 1.2124511698 0.7531605176 C3 -0.1393062000 2 N2_0 N 0.0328426685 1.1275364479 0.6618325326 N -0.4826460000 1 N1_0 N -0.0233069595 1.2249451891 0.7680190148 N 0.6580224000 2 C4_0 C -0.1478496645 1.2817820642 0.8004192932 C3 -0.0094750000 2 C6_0 C -0.2956988511 1.2554883572 0.7821768384 C3 -0.1201610000 2 H7_0 H -0.3151609660 1.1880705422 0.7355681485 H 0.1201610000 0 O0_0 O 0.0091567458 1.1735173768 0.7426824990 O1 -0.3770620000 2 O1_0 O 0.0248865440 1.2666072760 0.7898943354 O1 -0.3770620000 2 C5_0 C -0.2366953273 1.2908464754 0.8060226304 C3 -0.1201610000 2 H4_0 H -0.0997623253 1.3126396590 0.8180008271 H 0.1201610000 0 H6_0 H -0.3660456316 1.2602801905 0.7862281041 H 0.1201610000 0 H5_0 H -0.2608485750 1.3254337085 0.8286665075 H 0.1201610000 0 H5_1 H -0.2578880446 1.3139132324 0.5787096235 H 0.1201610000 0 C5_1 C -0.2345784323 1.2805913900 0.5558992648 C3 -0.1201610000 2 C4_1 C -0.1460602576 1.2746517198 0.5496349772 C3 -0.0094750000 2 C6_1 C -0.2947813531 1.2460622230 0.5323611748 C3 -0.1201610000 2 C3_1 C -0.1161397512 1.2326021975 0.5201163062 C3 -0.3694294000 2 H4_1 H -0.0968511850 1.3017986573 0.5669882949 H 0.1201610000 0 C7_1 C -0.2668904769 1.2023442730 0.5031918084 C3 -0.1393062000 2 H6_1 H -0.3648512679 1.2550136607 0.5367361923 H 0.1201610000 0 N1_1 N -0.0234041983 1.2372283835 0.5155868839 N 0.6580224000 2 C2_1 C -0.1767118441 1.1904651354 0.4959940189 C3 0.4659746000 2 H7_1 H -0.3164963222 1.1789183922 0.4857766354 H 0.1201610000 0 O0_1 O 0.0258755731 1.2797861113 0.5371475538 O1 -0.3770620000 2 O1_1 O 0.0077297124 1.1988185828 0.4894327832 O1 -0.3770620000 2 N0_1 N -0.1453467683 1.1415227481 0.4678491696 N -0.5066723000 2 C8_1 C -0.1856411684 1.0946039179 0.4411010308 C3 0.4517458000 2 H0_1 H -0.0772734773 1.1447907151 0.4676040786 H 0.3325750000 0 S0_1 S -0.2966497485 1.0818498222 0.4342863491 S2 -0.0456008000 3 C9_1 C -0.1387872439 1.0507294581 0.4144426996 C3 -0.4854364000 2 C11_1 C -0.2820564108 1.0190994150 0.3963598427 C3 0.0995224000 2 C0_1 C -0.0464968841 1.0565493552 0.4134494595 C2 0.5043514000 1 C10_1 C -0.1947809905 1.0080424503 0.3892735972 C3 -0.1193350000 2 C1_1 C -0.3603081393 0.9923461718 0.3764107674 C4 -0.1639421000 3 N2_1 N 0.0301800641 1.0670010780 0.4134552610 N -0.4826460000 1 H8_1 H -0.1693493398 0.9699567002 0.3669342579 H 0.1201610000 0 H1_1 H -0.3910539974 1.1249879804 0.3701659237 H 0.0677642000 0 H2_1 H -0.3406934222 0.9228624062 0.3552467553 H 0.0677642000 0 H3_1 H -0.4107210885 0.9068101072 0.3874368418 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_120 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9053851092 _cell_length_b 20.0717731741 _cell_length_c 30.1782993494 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.2920592383 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9716128536 0.8471694919 -0.0791247908 S2 -0.0456008000 3 C8_0 C -1.0590349143 0.8293448600 -0.0251843807 C3 0.4517458000 2 C11_0 C -1.1052608704 0.9293916502 -0.0750594782 C3 0.0995224000 2 N0_0 N -1.0139148092 0.7695183562 -0.0035140517 N -0.5066723000 2 C9_0 C -1.1945236454 0.8855413313 -0.0049687824 C3 -0.4854364000 2 C1_0 C -1.0914762147 0.9766953407 -0.1129202872 C4 -0.1639421000 3 C10_0 C -1.2169873801 0.9418062165 -0.0339684478 C3 -0.1193350000 2 C2_0 C -0.8972783410 0.7090282893 -0.0169308883 C3 0.4659746000 2 H0_0 H -1.0925158667 0.7670425110 0.0285449838 H 0.3325750000 0 C0_0 C -1.3085122685 0.8841154319 0.0382311367 C2 0.5043514000 1 H1_0 H -1.2123021972 1.0238245457 -0.1042738519 H 0.0677642000 0 H2_0 H -1.2256273003 0.9562773761 -0.1431815677 H 0.0677642000 0 H3_0 H -0.8261973701 0.9872917013 -0.1204349018 H 0.0677642000 0 H8_0 H -1.3128084756 0.9902329452 -0.0246504789 H 0.1201610000 0 C3_0 C -0.9187193886 0.6517557601 0.0112488727 C3 -0.3694294000 2 C7_0 C -0.7554687279 0.6987569725 -0.0582008484 C3 -0.1393062000 2 N2_0 N -1.4100533810 0.8816840787 0.0737844640 N -0.4826460000 1 N1_0 N -1.0648552679 0.6544155109 0.0532664833 N 0.6580224000 2 C4_0 C -0.8082098380 0.5889083984 -0.0025155483 C3 -0.0094750000 2 C6_0 C -0.6462914447 0.6365713869 -0.0709328860 C3 -0.1201610000 2 H7_0 H -0.7276337237 0.7403899241 -0.0806956152 H 0.1201610000 0 O0_0 O -1.1069580226 0.6014997312 0.0740071487 O1 -0.3770620000 2 O1_0 O -1.1537748226 0.7101517565 0.0685544562 O1 -0.3770620000 2 C5_0 C -0.6738598014 0.5808179060 -0.0431680074 C3 -0.1201610000 2 H4_0 H -0.8336271477 0.5472679341 0.0200308109 H 0.1201610000 0 H6_0 H -0.5372986991 0.6316347650 -0.1029692152 H 0.1201610000 0 H5_0 H -0.5915043803 0.5317791853 -0.0534724029 H 0.1201610000 0 N2_1 N -0.7024774666 0.8701448447 -0.1728053230 N -0.4826460000 1 C0_1 C -0.6208823067 0.8780271784 -0.2090066212 C2 0.5043514000 1 C9_1 C -0.5270206920 0.8852161430 -0.2528581013 C3 -0.4854364000 2 C8_1 C -0.3727288449 0.8334285417 -0.2754923762 C3 0.4517458000 2 C10_1 C -0.5860763502 0.9431862156 -0.2797689127 C3 -0.1193350000 2 S0_1 S -0.3142097299 0.8571444018 -0.3293715395 S2 -0.0456008000 3 N0_1 N -0.2806542579 0.7741555980 -0.2554081500 N -0.5066723000 2 C11_1 C -0.4840462814 0.9360800328 -0.3219156476 C3 0.0995224000 2 H8_1 H -0.7080238273 0.9880393427 -0.2681989881 H 0.1201610000 0 C2_1 C -0.1245788114 0.7183783291 -0.2705515222 C3 0.4659746000 2 H0_1 H -0.3231152283 0.7696958286 -0.2219639470 H 0.3325750000 0 C1_1 C -0.5083977051 0.9851584546 -0.3590268120 C4 -0.1639421000 3 C3_1 C -0.0371914773 0.6644789602 -0.2405591509 C3 -0.3694294000 2 C7_1 C -0.0418235987 0.7101463539 -0.3150784673 C3 -0.1393062000 2 H1_1 H -0.6570267401 0.9648584153 -0.3883353922 H 0.0677642000 0 H2_1 H -0.2536009340 0.9987735294 -0.3691770083 H 0.0677642000 0 H3_1 H -0.6347206468 1.0305910941 -0.3483487286 H 0.0677642000 0 N1_1 N -0.1154095512 0.6650240002 -0.1948674639 N 0.6580224000 2 C4_1 C 0.1263971739 0.6070621943 -0.2553468585 C3 -0.0094750000 2 C6_1 C 0.1188797210 0.6531778125 -0.3289358651 C3 -0.1201610000 2 H7_1 H -0.1082601194 0.7485946926 -0.3396287997 H 0.1201610000 0 O0_1 O -0.2762551352 0.7139546983 -0.1799205351 O1 -0.3770620000 2 O1_1 O -0.0267018289 0.6166456790 -0.1707051979 O1 -0.3770620000 2 C5_1 C 0.2047681697 0.6010553024 -0.2990109173 C3 -0.1201610000 2 H4_1 H 0.1891600373 0.5679725684 -0.2311140270 H 0.1201610000 0 H6_1 H 0.1791684191 0.6489922958 -0.3635139070 H 0.1201610000 0 H5_1 H 0.3338126581 0.5566400482 -0.3100513765 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_121 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.4084026792 _cell_length_b 3.8968748063 _cell_length_c 15.1013869079 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.6286268497 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3306036262 0.5552927295 -0.2510050600 S2 -0.0456008000 3 C8_0 C -0.3256593974 0.4370396646 -0.1446311218 C3 0.4517458000 2 C11_0 C -0.3508905139 0.4048187872 -0.2390481570 C3 0.0995224000 2 N0_0 N -0.3109834426 0.4911210884 -0.1025243204 N -0.5066723000 2 C9_0 C -0.3393709705 0.2788625728 -0.1020934340 C3 -0.4854364000 2 C1_0 C -0.3627485262 0.4350280330 -0.3129282452 C4 -0.1639421000 3 C10_0 C -0.3535603912 0.2637603080 -0.1569394804 C3 -0.1193350000 2 C2_0 C -0.2963194141 0.6406581115 -0.1299077181 C3 0.4659746000 2 H0_0 H -0.3106050993 0.4184043182 -0.0364628520 H 0.3325750000 0 C0_0 C -0.3386791251 0.1492015958 -0.0153421800 C2 0.5043514000 1 H1_0 H -0.3745285853 0.3103935843 -0.2936846304 H 0.0677642000 0 H2_0 H -0.3576649029 0.3113704771 -0.3730910001 H 0.0677642000 0 H3_0 H -0.3653115353 0.7044977794 -0.3289764049 H 0.0677642000 0 H8_0 H -0.3652483866 0.1452393904 -0.1359676426 H 0.1201610000 0 C3_0 C -0.2831935257 0.6870712382 -0.0682166631 C3 -0.3694294000 2 C7_0 C -0.2931798090 0.7538465329 -0.2176191575 C3 -0.1393062000 2 N2_0 N -0.3377156893 0.0403719028 0.0567183457 N -0.4826460000 1 N1_0 N -0.2842572753 0.5652350999 0.0214561426 N 0.6580224000 2 C4_0 C -0.2682524900 0.8484920516 -0.0945416350 C3 -0.0094750000 2 C6_0 C -0.2783138632 0.9105695670 -0.2421967242 C3 -0.1201610000 2 H7_0 H -0.3023172017 0.7127528715 -0.2684870698 H 0.1201610000 0 O0_0 O -0.2972744759 0.4105901815 0.0486719721 O1 -0.3770620000 2 O1_0 O -0.2722345935 0.6093466610 0.0708927854 O1 -0.3770620000 2 C5_0 C -0.2657658953 0.9615554822 -0.1804495995 C3 -0.1201610000 2 H4_0 H -0.2586595650 0.8805035479 -0.0458186978 H 0.1201610000 0 H6_0 H -0.2764787476 0.9936996352 -0.3106373426 H 0.1201610000 0 H5_0 H -0.2541298511 1.0868872158 -0.1995369113 H 0.1201610000 0 H4_1 H -0.3832873595 0.6568442101 -0.1419637864 H 0.1201610000 0 C4_1 C -0.3927819891 0.6813050688 -0.0898520115 C3 -0.0094750000 2 C3_1 C -0.4079629424 0.8345588143 -0.1118323301 C3 -0.3694294000 2 C5_1 C -0.3900964423 0.5667294263 -0.0048882015 C3 -0.1201610000 2 N1_1 N -0.4093107677 0.9528022699 -0.2013875621 N 0.6580224000 2 C2_1 C -0.4210857131 0.8732702392 -0.0465276106 C3 0.4659746000 2 C6_1 C -0.4027486112 0.6064766770 0.0600627296 C3 -0.1201610000 2 H5_1 H -0.3782887506 0.4485635201 0.0114204764 H 0.1201610000 0 O0_1 O -0.4223711140 1.1083691295 -0.2243804867 O1 -0.3770620000 2 O1_1 O -0.3974881092 0.9039364562 -0.2548634930 O1 -0.3770620000 2 N0_1 N -0.4359018316 1.0175329185 -0.0696106397 N -0.5066723000 2 C7_1 C -0.4178024625 0.7565102733 0.0399034471 C3 -0.1393062000 2 H6_1 H -0.4008456596 0.5199922437 0.1276311060 H 0.1201610000 0 C8_1 C -0.4506830364 1.0603720282 -0.0239007184 C3 0.4517458000 2 H0_1 H -0.4355990988 1.0937432079 -0.1355139614 H 0.3325750000 0 H7_1 H -0.4269927599 0.7892157961 0.0932528686 H 0.1201610000 0 S0_1 S -0.4554759683 0.9384240105 0.0836754692 S2 -0.0456008000 3 C9_1 C -0.4646144734 1.2096175455 -0.0630184287 C3 -0.4854364000 2 C11_1 C -0.4759912047 1.0753420316 0.0766629443 C3 0.0995224000 2 C0_1 C -0.4640884189 1.3440557496 -0.1495055362 C2 0.5043514000 1 C10_1 C -0.4788552899 1.2133174000 -0.0048602808 C3 -0.1193350000 2 C1_1 C -0.4878109051 1.0400572320 0.1536083338 C4 -0.1639421000 3 N2_1 N -0.4632931520 1.4593417010 -0.2211750999 N -0.4826460000 1 H8_1 H -0.4908303481 1.3154605517 -0.0237874599 H 0.1201610000 0 H1_1 H -0.4830468285 1.1723358785 0.2119961130 H 0.0677642000 0 H2_1 H -0.4897842876 0.7703846312 0.1722581710 H 0.0677642000 0 H3_1 H -0.4998688958 1.1517280109 0.1368717495 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_122 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.3879100158 _cell_length_b 23.2435748451 _cell_length_c 10.9966030443 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.9857178207 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0162258602 0.1621271552 0.3003337844 S2 -0.0456008000 3 C8_0 C -0.1231180829 0.1773315813 0.1890413975 C3 0.4517458000 2 C11_0 C -0.0348708827 0.0883441104 0.2847160475 C3 0.0995224000 2 N0_0 N -0.1603940599 0.2309089924 0.1523364520 N -0.5066723000 2 C9_0 C -0.1703195334 0.1259069268 0.1406232289 C3 -0.4854364000 2 C1_0 C 0.0362588655 0.0489421538 0.3651482684 C4 -0.1639421000 3 C10_0 C -0.1189515469 0.0757775897 0.1961311313 C3 -0.1193350000 2 C2_0 C -0.1258977643 0.2848629783 0.1893817068 C3 0.4659746000 2 H0_0 H -0.2274931729 0.2329871624 0.0850849965 H 0.3325750000 0 C0_0 C -0.2639622016 0.1247826033 0.0511207906 C2 0.5043514000 1 H1_0 H -0.0258295133 0.0089754340 0.3804915110 H 0.0677642000 0 H2_0 H 0.0431183233 0.0686352546 0.4549422368 H 0.0677642000 0 H3_0 H 0.1464074202 0.0376731936 0.3240461467 H 0.0677642000 0 H8_0 H -0.1455192296 0.0322709324 0.1700110496 H 0.1201610000 0 C3_0 C -0.1829306505 0.3349015536 0.1365325854 C3 -0.3694294000 2 C7_0 C -0.0341990831 0.2948941250 0.2788618188 C3 -0.1393062000 2 N2_0 N -0.3432163632 0.1243547742 -0.0222927143 N -0.4826460000 1 N1_0 N -0.2775826877 0.3314770172 0.0456332397 N 0.6580224000 2 C4_0 C -0.1470922709 0.3905352085 0.1725938588 C3 -0.0094750000 2 C6_0 C 0.0009250819 0.3499559819 0.3116060759 C3 -0.1201610000 2 H7_0 H 0.0125122353 0.2592999552 0.3237645828 H 0.1201610000 0 O0_0 O -0.3113471334 0.2825033378 0.0072500074 O1 -0.3770620000 2 O1_0 O -0.3247583863 0.3765591748 0.0044296054 O1 -0.3770620000 2 C5_0 C -0.0552999384 0.3984099344 0.2587585216 C3 -0.1201610000 2 H4_0 H -0.1950908298 0.4267013296 0.1304777520 H 0.1201610000 0 H6_0 H 0.0733414800 0.3554942013 0.3798335194 H 0.1201610000 0 H5_0 H -0.0279768413 0.4413085001 0.2877072289 H 0.1201610000 0 O1_1 O 0.1887972298 0.1904981733 0.4983997420 O1 -0.3770620000 2 N1_1 N 0.2280145824 0.2361933509 0.5427093323 N 0.6580224000 2 O0_1 O 0.1867315723 0.2846884035 0.5073156335 O1 -0.3770620000 2 C3_1 C 0.3206702316 0.2341800410 0.6356297744 C3 -0.3694294000 2 C2_1 C 0.3745842236 0.2849487413 0.6880987300 C3 0.4659746000 2 C4_1 C 0.3560875287 0.1790054575 0.6746115467 C3 -0.0094750000 2 N0_1 N 0.3384383608 0.3384974665 0.6498002134 N -0.5066723000 2 C7_1 C 0.4653812412 0.2760344930 0.7787539206 C3 -0.1393062000 2 C5_1 C 0.4430619462 0.1722499601 0.7647957051 C3 -0.1201610000 2 H4_1 H 0.3112493400 0.1423705747 0.6316084802 H 0.1201610000 0 C8_1 C 0.3784580060 0.3923929297 0.6824054140 C3 0.4517458000 2 H0_1 H 0.2726348761 0.3357104132 0.5818344489 H 0.3325750000 0 C6_1 C 0.4981598252 0.2213524033 0.8159587849 C3 -0.1201610000 2 H7_1 H 0.5117769875 0.3122079123 0.8220467111 H 0.1201610000 0 H5_1 H 0.4690291867 0.1297859182 0.7968744655 H 0.1201610000 0 S0_1 S 0.4727595204 0.4090990787 0.8015058297 S2 -0.0456008000 3 C9_1 C 0.3480832025 0.4430516964 0.6209095346 C3 -0.4854364000 2 H6_1 H 0.5678999755 0.2166266609 0.8865035643 H 0.1201610000 0 C11_1 C 0.4777784076 0.4820243773 0.7678703970 C3 0.0995224000 2 C0_1 C 0.2722879564 0.4435479712 0.5190393132 C2 0.5043514000 1 C10_1 C 0.4058703754 0.4934987225 0.6703677153 C3 -0.1193350000 2 C1_1 C 0.5603891871 0.5214962332 0.8397633790 C4 -0.1639421000 3 N2_1 N 0.2091963970 0.4439854631 0.4342765963 N -0.4826460000 1 H8_1 H 0.3951338433 0.5362639178 0.6319835306 H 0.1201610000 0 H1_1 H 0.4912835593 0.5555148299 0.8856319642 H 0.0677642000 0 H2_1 H 0.6087275326 0.4979299593 0.9102114907 H 0.0677642000 0 H3_1 H 0.6482280598 0.5420216341 0.7781451175 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_123 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.0636612259 _cell_length_b 3.9249237281 _cell_length_c 37.9657730701 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1393344308 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6650452488 0.1033826705 0.5744565252 S2 -0.0456008000 3 C8_0 C -0.5628739735 0.0143774391 0.5852626683 C3 0.4517458000 2 C11_0 C -0.6550875920 -0.0671293991 0.5324065323 C3 0.0995224000 2 N0_0 N -0.5221954407 0.0925670455 0.6160419996 N -0.5066723000 2 C9_0 C -0.5230116321 -0.1491621745 0.5570152488 C3 -0.4854364000 2 C1_0 C -0.7263581178 -0.0649980595 0.5072177272 C4 -0.1639421000 3 C10_0 C -0.5764682125 -0.1906280284 0.5272180748 C3 -0.1193350000 2 C2_0 C -0.5478130702 0.2533409483 0.6460998026 C3 0.4659746000 2 H0_0 H -0.4592704858 0.0328635824 0.6173061603 H 0.3325750000 0 C0_0 C -0.4402141056 -0.2660744192 0.5589447450 C2 0.5043514000 1 H1_0 H -0.7437964691 0.1965558154 0.5000973418 H 0.0677642000 0 H2_0 H -0.7815190278 -0.1890620310 0.5184714993 H 0.0677642000 0 H3_0 H -0.7080743863 -0.1979403007 0.4830254389 H 0.0677642000 0 H8_0 H -0.5573206297 -0.3101673374 0.5027335241 H 0.1201610000 0 C3_0 C -0.4893274721 0.3209478270 0.6739113206 C3 -0.3694294000 2 C7_0 C -0.6308268687 0.3598663006 0.6517901576 C3 -0.1393062000 2 N2_0 N -0.3718610600 -0.3682808227 0.5611720642 N -0.4826460000 1 N1_0 N -0.4039946984 0.2162948600 0.6723198347 N 0.6580224000 2 C4_0 C -0.5145769303 0.4887046716 0.7048372939 C3 -0.0094750000 2 C6_0 C -0.6544787449 0.5230835105 0.6824915558 C3 -0.1201610000 2 H7_0 H -0.6783782949 0.3101043384 0.6320166044 H 0.1201610000 0 O0_0 O -0.3777534738 0.0603905306 0.6453628285 O1 -0.3770620000 2 O1_0 O -0.3570086164 0.2767158073 0.6978426346 O1 -0.3770620000 2 C5_0 C -0.5961598109 0.5889596113 0.7093543185 C3 -0.1201610000 2 H4_0 H -0.4675636550 0.5368779375 0.7248926316 H 0.1201610000 0 H6_0 H -0.7193927341 0.5994166716 0.6854914036 H 0.1201610000 0 H5_0 H -0.6149563508 0.7168084302 0.7335228553 H 0.1201610000 0 O1_1 O -0.8730138524 0.1620058997 0.6062465113 O1 -0.3770620000 2 N1_1 N -0.9008806489 0.3167140694 0.5794108513 N 0.6580224000 2 O0_1 O -0.8545698683 0.3923554715 0.5542187298 O1 -0.3770620000 2 C3_1 C -0.9876207606 0.4023060872 0.5776435285 C3 -0.3694294000 2 C2_1 C -1.0457645199 0.3120677913 0.6047664268 C3 0.4659746000 2 C4_1 C -1.0143866455 0.5742057857 0.5471748439 C3 -0.0094750000 2 N0_1 N -1.0185601439 0.1459069536 0.6343642810 N -0.5066723000 2 C7_1 C -1.1299912058 0.4015481134 0.5988884062 C3 -0.1393062000 2 C5_1 C -1.0971849425 0.6557665320 0.5423388322 C3 -0.1201610000 2 H4_1 H -0.9675287405 0.6390082461 0.5276593410 H 0.1201610000 0 C8_1 C -1.0588448232 0.0352785762 0.6640532765 C3 0.4517458000 2 H0_1 H -0.9546653445 0.1051880197 0.6333876509 H 0.3325750000 0 C6_1 C -1.1551335965 0.5679707985 0.5685544939 C3 -0.1201610000 2 H7_1 H -1.1769963348 0.3367234771 0.6183277562 H 0.1201610000 0 H5_1 H -1.1170390551 0.7877317032 0.5185332125 H 0.1201610000 0 S0_1 S -1.1635473783 0.0675919194 0.6737116688 S2 -0.0456008000 3 C9_1 C -1.0163852086 -0.1260192466 0.6918244163 C3 -0.4854364000 2 H6_1 H -1.2210456911 0.6286654783 0.5653589242 H 0.1201610000 0 C11_1 C -1.1514813500 -0.1256024026 0.7146745096 C3 0.0995224000 2 C0_1 C -0.9303129855 -0.1934125232 0.6907589243 C2 0.5043514000 1 C10_1 C -1.0701898724 -0.2145891801 0.7202576821 C3 -0.1193350000 2 C1_1 C -1.2237619894 -0.1746045824 0.7386123650 C4 -0.1639421000 3 N2_1 N -0.8586653369 -0.2469825189 0.6893090638 N -0.4826460000 1 H8_1 H -1.0488545437 -0.3429547491 0.7439733926 H 0.1201610000 0 H1_1 H -1.2757850724 -0.3022896932 0.7252463453 H 0.0677642000 0 H2_1 H -1.2467900259 0.0707849184 0.7484083801 H 0.0677642000 0 H3_1 H -1.2041932172 -0.3265744519 0.7614307947 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_124 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.7181834025 _cell_length_b 3.8853033515 _cell_length_c 30.7201137288 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.3353094397 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8238744235 0.6022665976 0.7319760091 S2 -0.0456008000 3 C8_0 C -0.8047957031 0.6680507690 0.6707432110 C3 0.4517458000 2 C11_0 C -0.9049489552 0.7724923181 0.7559927747 C3 0.0995224000 2 N0_0 N -0.7455696772 0.5903589282 0.6279389589 N -0.5066723000 2 C9_0 C -0.8598596061 0.8211784200 0.6693730229 C3 -0.4854364000 2 C1_0 C -0.9516957234 0.8000648360 0.8110533031 C4 -0.1639421000 3 C10_0 C -0.9162340753 0.8770126066 0.7182091271 C3 -0.1193350000 2 C2_0 C -0.6865647009 0.4396454702 0.6201550938 C3 0.4659746000 2 H0_0 H -0.7427125731 0.6569953073 0.5942013006 H 0.3325750000 0 C0_0 C -0.8570307532 0.9167093173 0.6242177497 C2 0.5043514000 1 H1_0 H -0.9650014337 0.5469001674 0.8293392741 H 0.0677642000 0 H2_0 H -0.9985356613 0.9294402553 0.8179844133 H 0.0677642000 0 H3_0 H -0.9285785853 0.9486975634 0.8291311455 H 0.0677642000 0 H8_0 H -0.9632203350 0.9970925040 0.7248634660 H 0.1201610000 0 C3_0 C -0.6314768844 0.3952720714 0.5700046108 C3 -0.3694294000 2 C7_0 C -0.6761504998 0.3216406254 0.6593350056 C3 -0.1393062000 2 N2_0 N -0.8528411196 0.9987605926 0.5860756056 N -0.4826460000 1 N1_0 N -0.6344312222 0.5069620803 0.5265596894 N 0.6580224000 2 C4_0 C -0.5703799413 0.2446108783 0.5613091300 C3 -0.0094750000 2 C6_0 C -0.6156054902 0.1718918630 0.6498393069 C3 -0.1201610000 2 H7_0 H -0.7160254664 0.3473206996 0.6981161982 H 0.1201610000 0 O0_0 O -0.6870832809 0.6591443408 0.5319919987 O1 -0.3770620000 2 O1_0 O -0.5847449428 0.4553770490 0.4840831535 O1 -0.3770620000 2 C5_0 C -0.5619582661 0.1338077574 0.6005628390 C3 -0.1201610000 2 H4_0 H -0.5298519522 0.2229024863 0.5227222129 H 0.1201610000 0 H6_0 H -0.6103990170 0.0831503124 0.6814197642 H 0.1201610000 0 H5_0 H -0.5141597855 0.0184579989 0.5929047519 H 0.1201610000 0 N2_1 N -0.8517190052 0.3762236010 0.8397904527 N -0.4826460000 1 C0_1 C -0.8541862329 0.2688523586 0.8763059691 C2 0.5043514000 1 C9_1 C -0.8569487955 0.1442983421 0.9202765623 C3 -0.4854364000 2 C8_1 C -0.8023226578 -0.0203116131 0.9208963683 C3 0.4517458000 2 C10_1 C -0.9148791545 0.1715882281 0.9690827762 C3 -0.1193350000 2 S0_1 S -0.8235597511 -0.1267138462 0.9815397881 S2 -0.0456008000 3 N0_1 N -0.7428942964 -0.0932763670 0.8779669100 N -0.5066723000 2 C11_1 C -0.9051524036 0.0361282148 1.0061280593 C3 0.0995224000 2 H8_1 H -0.9620845794 0.2904191587 0.9760606110 H 0.1201610000 0 C2_1 C -0.6847363253 -0.2526615461 0.8704568947 C3 0.4659746000 2 H0_1 H -0.7410091513 -0.0392420456 0.8442313648 H 0.3325750000 0 C1_1 C -0.9538261098 0.0219171271 1.0609676734 C4 -0.1639421000 3 C3_1 C -0.6324848720 -0.3374682035 0.8206618051 C3 -0.3694294000 2 C7_1 C -0.6726569593 -0.3410341061 0.9099674468 C3 -0.1393062000 2 H1_1 H -0.9662643691 -0.2441853713 1.0746340510 H 0.0677642000 0 H2_1 H -1.0009528935 0.1535090440 1.0691193249 H 0.0677642000 0 H3_1 H -0.9325211761 0.1475446814 1.0821005798 H 0.0677642000 0 N1_1 N -0.6370168376 -0.2531729691 0.7768356891 N 0.6580224000 2 C4_1 C -0.5731467040 -0.5063208836 0.8125782781 C3 -0.0094750000 2 C6_1 C -0.6138510205 -0.5071263612 0.9010953237 C3 -0.1201610000 2 H7_1 H -0.7089262104 -0.2715230769 0.9483779147 H 0.1201610000 0 O0_1 O -0.5909093150 -0.3471250273 0.7348439095 O1 -0.3770620000 2 O1_1 O -0.6874269748 -0.0821177000 0.7815779741 O1 -0.3770620000 2 C5_1 C -0.5635367657 -0.5927488288 0.8522095060 C3 -0.1201610000 2 H4_1 H -0.5352563676 -0.5667502097 0.7741807312 H 0.1201610000 0 H6_1 H -0.6072131042 -0.5705082013 0.9329558138 H 0.1201610000 0 H5_1 H -0.5174957041 -0.7261932787 0.8451022730 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_125 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.5233136034 _cell_length_b 3.8775002831 _cell_length_c 40.2022299212 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.9241799391 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8564587734 0.2610493021 0.6635984391 S2 -0.0456008000 3 C8_0 C -0.9585556656 0.3329735170 0.6545985228 C3 0.4517458000 2 C11_0 C -0.8885739411 0.4409559209 0.7041098357 C3 0.0995224000 2 N0_0 N -0.9850604339 0.2465192353 0.6254268499 N -0.5066723000 2 C9_0 C -1.0151224075 0.4987231091 0.6821799453 C3 -0.4854364000 2 C1_0 C -0.8254786752 0.4611489410 0.7270175813 C4 -0.1639421000 3 C10_0 C -0.9740801942 0.5558060813 0.7100700733 C3 -0.1193350000 2 C2_0 C -0.9422685233 0.0836251548 0.5961152466 C3 0.4659746000 2 H0_0 H -1.0491561842 0.3133396941 0.6243335580 H 0.3325750000 0 C0_0 C -1.1009008756 0.6078994072 0.6810533582 C2 0.5043514000 1 H1_0 H -0.8045125342 0.2045474919 0.7336834398 H 0.0677642000 0 H2_0 H -0.8571474490 0.5937716968 0.7507619044 H 0.0677642000 0 H3_0 H -0.7655023743 0.6034111252 0.7147041436 H 0.0677642000 0 H8_0 H -1.0070490854 0.6837930129 0.7335677776 H 0.1201610000 0 C3_0 C -0.9864281135 0.0365423161 0.5687145709 C3 -0.3694294000 2 C7_0 C -0.8547742292 -0.0423135342 0.5908364101 C3 -0.1393062000 2 N2_0 N -1.1713098374 0.7040745200 0.6793097106 N -0.4826460000 1 N1_0 N -1.0728681503 0.1726420181 0.5696271648 N 0.6580224000 2 C4_0 C -0.9441011121 -0.1336297474 0.5385897477 C3 -0.0094750000 2 C6_0 C -0.8140537805 -0.2073343241 0.5608455713 C3 -0.1201610000 2 H7_0 H -0.8174565720 -0.0108869402 0.6104842931 H 0.1201610000 0 O0_0 O -1.1036583971 0.1507859481 0.5435965541 O1 -0.3770620000 2 O1_0 O -1.1159630393 0.3182201678 0.5964936884 O1 -0.3770620000 2 C5_0 C -0.8587849016 -0.2549680848 0.5344574744 C3 -0.1201610000 2 H4_0 H -0.9801429530 -0.1663214546 0.5185926216 H 0.1201610000 0 H6_0 H -0.7462710860 -0.2984822986 0.5579419071 H 0.1201610000 0 H5_0 H -0.8270789013 -0.3854169580 0.5109073351 H 0.1201610000 0 N2_1 N -0.6691912850 -0.0523705507 0.6729373689 N -0.4826460000 1 C0_1 C -0.5988954295 0.0450899591 0.6746988564 C2 0.5043514000 1 C9_1 C -0.5137645815 0.1557212439 0.6765712787 C3 -0.4854364000 2 C8_1 C -0.4536405227 0.3047715094 0.6488986184 C3 0.4517458000 2 C10_1 C -0.4778877368 0.1214844924 0.7061358118 C3 -0.1193350000 2 S0_1 S -0.3546950840 0.3931747949 0.6601104221 S2 -0.0456008000 3 N0_1 N -0.4755092249 0.3793447576 0.6184671357 N -0.5066723000 2 C11_1 C -0.3927478962 0.2372385197 0.7013926090 C3 0.0995224000 2 H8_1 H -0.5140736109 0.0070291321 0.7298965126 H 0.1201610000 0 C2_1 C -0.4260617772 0.5084069641 0.5883426546 C3 0.4659746000 2 H0_1 H -0.5413280792 0.3510597539 0.6175393761 H 0.3325750000 0 C1_1 C -0.3340085086 0.2291848553 0.7260420332 C4 -0.1639421000 3 C3_1 C -0.4680163010 0.6099259393 0.5614997542 C3 -0.3694294000 2 C7_1 C -0.3333678317 0.5484525550 0.5819313401 C3 -0.1393062000 2 H1_1 H -0.3686002598 0.1015296344 0.7496904394 H 0.0677642000 0 H2_1 H -0.3146201495 0.4889777103 0.7324474434 H 0.0677642000 0 H3_1 H -0.2728709813 0.0864121354 0.7153834307 H 0.0677642000 0 N1_1 N -0.5615177998 0.5772434773 0.5642352935 N 0.6580224000 2 C4_1 C -0.4183130049 0.7472981969 0.5307689715 C3 -0.0094750000 2 C6_1 C -0.2857144288 0.6840516896 0.5514212971 C3 -0.1201610000 2 H7_1 H -0.2969948684 0.4624633709 0.6005709309 H 0.1201610000 0 O0_1 O -0.6086914763 0.4265134543 0.5899237093 O1 -0.3770620000 2 O1_1 O -0.5943921324 0.6964661914 0.5410595266 O1 -0.3770620000 2 C5_1 C -0.3279084779 0.7861952768 0.5256230568 C3 -0.1201610000 2 H4_1 H -0.4526829161 0.8190514770 0.5110893714 H 0.1201610000 0 H6_1 H -0.2142763401 0.7078765528 0.5476978374 H 0.1201610000 0 H5_1 H -0.2904000997 0.8928665109 0.5016672158 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_126 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 15.8598957481 _cell_length_b 3.9398304393 _cell_length_c 18.9433883349 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.5283478017 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1540238202 0.8103064265 0.6382647519 S2 -0.0456008000 3 C8_0 C -0.0527892736 0.8131812462 0.6812271525 C3 0.4517458000 2 C11_0 C -0.1219328569 0.6062288899 0.5640484639 C3 0.0995224000 2 N0_0 N -0.0277914576 0.9454170704 0.7466211000 N -0.5066723000 2 C9_0 C 0.0036639880 0.6535660826 0.6389823184 C3 -0.4854364000 2 C1_0 C -0.1851930448 0.5186843650 0.5034198831 C4 -0.1639421000 3 C10_0 C -0.0369696007 0.5390947738 0.5726156446 C3 -0.1193350000 2 C2_0 C -0.0716257561 1.1135280546 0.7950564030 C3 0.4659746000 2 H0_0 H 0.0361978137 0.9283022005 0.7642388129 H 0.3325750000 0 C0_0 C 0.0901508291 0.6045388765 0.6612641282 C2 0.5043514000 1 H1_0 H -0.2354729192 0.3552796096 0.5207924472 H 0.0677642000 0 H2_0 H -0.1538171056 0.3847626133 0.4624361037 H 0.0677642000 0 H3_0 H -0.2160764095 0.7446318435 0.4786371244 H 0.0677642000 0 H8_0 H -0.0036057947 0.4054277350 0.5334143448 H 0.1201610000 0 C3_0 C -0.0280118456 1.2304906591 0.8603526150 C3 -0.3694294000 2 C7_0 C -0.1592802089 1.1800851198 0.7843958291 C3 -0.1393062000 2 N2_0 N 0.1618961965 0.5608024052 0.6801314646 N -0.4826460000 1 N1_0 N 0.0612114754 1.1826109169 0.8777958275 N 0.6580224000 2 C4_0 C -0.0716799339 1.4020126523 0.9108258260 C3 -0.0094750000 2 C6_0 C -0.2008465224 1.3515676925 0.8346311416 C3 -0.1201610000 2 H7_0 H -0.1965490631 1.0966554277 0.7363973645 H 0.1201610000 0 O0_0 O 0.1044055163 1.0323624992 0.8341835819 O1 -0.3770620000 2 O1_0 O 0.0949191389 1.2914035938 0.9355538618 O1 -0.3770620000 2 C5_0 C -0.1573579906 1.4641928168 0.8982913315 C3 -0.1201610000 2 H4_0 H -0.0360966239 1.4870323464 0.9595052536 H 0.1201610000 0 H6_0 H -0.2684716179 1.3996379923 0.8243443975 H 0.1201610000 0 H5_0 H -0.1907512505 1.6029089037 0.9366158804 H 0.1201610000 0 O0_1 O -0.3465967592 0.3368287894 0.6117469235 O1 -0.3770620000 2 N1_1 N -0.3939145429 0.2715525662 0.6590043961 N 0.6580224000 2 O1_1 O -0.3661936429 0.1189958963 0.7155508739 O1 -0.3770620000 2 C3_1 C -0.4815502758 0.3671847834 0.6490862990 C3 -0.3694294000 2 C2_1 C -0.5404974985 0.2920822187 0.7000401693 C3 0.4659746000 2 C4_1 C -0.5085100288 0.5345409600 0.5852432505 C3 -0.0094750000 2 N0_1 N -0.5140920332 0.1282570824 0.7619013116 N -0.5066723000 2 C7_1 C -0.6252256881 0.3972117902 0.6826584848 C3 -0.1393062000 2 C5_1 C -0.5920445692 0.6284932698 0.5697051578 C3 -0.1201610000 2 H4_1 H -0.4611207484 0.5889908042 0.5489681318 H 0.1201610000 0 C8_1 C -0.5569153977 0.0194313347 0.8174490772 C3 0.4517458000 2 H0_1 H -0.4495255073 0.0802576293 0.7655450518 H 0.3325750000 0 C6_1 C -0.6500205462 0.5609327599 0.6195826896 C3 -0.1201610000 2 H7_1 H -0.6731170391 0.3546220322 0.7190660350 H 0.1201610000 0 H5_1 H -0.6123244711 0.7552128691 0.5198400773 H 0.1201610000 0 S0_1 S -0.6650194700 0.0216644971 0.8233501658 S2 -0.0456008000 3 C9_1 C -0.5150684396 -0.1253260729 0.8788681573 C3 -0.4854364000 2 H6_1 H -0.7160206003 0.6394225850 0.6103617769 H 0.1201610000 0 C11_1 C -0.6550995948 -0.1636907899 0.9070916587 C3 0.0995224000 2 C0_1 C -0.4265803909 -0.1686595652 0.8887487729 C2 0.5043514000 1 C10_1 C -0.5718427395 -0.2258153733 0.9290890183 C3 -0.1193350000 2 C1_1 C -0.7311003047 -0.2387281492 0.9446084273 C4 -0.1639421000 3 N2_1 N -0.3529654250 -0.2047565654 0.8969905684 N -0.4826460000 1 H8_1 H -0.5511585147 -0.3434900969 0.9797110072 H 0.1201610000 0 H1_1 H -0.7112476630 -0.3538539553 0.9962693573 H 0.0677642000 0 H2_1 H -0.7745883611 -0.4144231268 0.9143648998 H 0.0677642000 0 H3_1 H -0.7679252263 -0.0089759666 0.9529851483 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_127 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.0240506706 _cell_length_b 3.9600924537 _cell_length_c 16.0099041018 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.8507447492 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8235195494 0.6649740225 -0.3071213142 S2 -0.0456008000 3 C8_0 C -0.8029786958 0.7039403931 -0.1980983795 C3 0.4517458000 2 C11_0 C -0.9056592703 0.8633563750 -0.3121428218 C3 0.0995224000 2 N0_0 N -0.7422567720 0.5957049997 -0.1462781079 N -0.5066723000 2 C9_0 C -0.8583711216 0.8714762334 -0.1671790746 C3 -0.4854364000 2 C1_0 C -0.9531421763 0.9201814877 -0.3952124956 C4 -0.1639421000 3 C10_0 C -0.9161674704 0.9580149940 -0.2330134238 C3 -0.1193350000 2 C2_0 C -0.6837728374 0.4218964695 -0.1627640036 C3 0.4659746000 2 H0_0 H -0.7376552291 0.6496776731 -0.0820953689 H 0.3325750000 0 C0_0 C -0.8555254199 0.9563116943 -0.0812136763 C2 0.5043514000 1 H1_0 H -0.9691353781 0.6820094656 -0.4282425698 H 0.0677642000 0 H2_0 H -0.9263449100 1.0729816925 -0.4377853523 H 0.0677642000 0 H3_0 H -1.0015838568 1.0526427765 -0.3847841719 H 0.0677642000 0 H8_0 H -0.9634833964 1.0921095702 -0.2214976958 H 0.1201610000 0 C3_0 C -0.6262297946 0.3445176273 -0.0951195842 C3 -0.3694294000 2 C7_0 C -0.6763080474 0.3100426679 -0.2445906292 C3 -0.1393062000 2 N2_0 N -0.8529324354 1.0332609740 -0.0100714827 N -0.4826460000 1 N1_0 N -0.6264850609 0.4413240577 -0.0087511230 N 0.6580224000 2 C4_0 C -0.5654639926 0.1716882226 -0.1111639222 C3 -0.0094750000 2 C6_0 C -0.6163317054 0.1358354533 -0.2588568259 C3 -0.1201610000 2 H7_0 H -0.7182154976 0.3587858949 -0.2984231069 H 0.1201610000 0 O0_0 O -0.6788204182 0.6068160422 0.0095879222 O1 -0.3770620000 2 O1_0 O -0.5749227468 0.3618903113 0.0468085831 O1 -0.3770620000 2 C5_0 C -0.5600988944 0.0675440294 -0.1920447223 C3 -0.1201610000 2 H4_0 H -0.5225573563 0.1241744089 -0.0585088666 H 0.1201610000 0 H6_0 H -0.6131128182 0.0553532150 -0.3232354879 H 0.1201610000 0 H5_0 H -0.5127884840 -0.0677875147 -0.2031342599 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_128 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.1561986242 _cell_length_b 8.0851802643 _cell_length_c 13.5987857117 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.5686325900 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5949413644 0.0563556469 0.3547902663 S2 -0.0456008000 3 C8_0 C -0.6564628597 -0.0719145903 0.4592491866 C3 0.4517458000 2 C11_0 C -0.4566115763 -0.0569954254 0.3129537077 C3 0.0995224000 2 N0_0 N -0.7753845471 -0.0649013600 0.5275501427 N -0.5066723000 2 C9_0 C -0.5718843827 -0.1997205981 0.4599097980 C3 -0.4854364000 2 C1_0 C -0.3545673328 -0.0042495136 0.2195986024 C4 -0.1639421000 3 C10_0 C -0.4587875034 -0.1901480887 0.3756872577 C3 -0.1193350000 2 C2_0 C -0.8560541132 0.0656332075 0.5589594658 C3 0.4659746000 2 H0_0 H -0.8158413259 -0.1746445879 0.5605031902 H 0.3325750000 0 C0_0 C -0.6004313790 -0.3198277999 0.5386559686 C2 0.5043514000 1 H1_0 H -0.3856352727 -0.0090514611 0.1501322794 H 0.0677642000 0 H2_0 H -0.2738877677 -0.0875238145 0.2085586641 H 0.0677642000 0 H3_0 H -0.3245072622 0.1234462547 0.2272191221 H 0.0677642000 0 H8_0 H -0.3831007197 -0.2801464972 0.3628848311 H 0.1201610000 0 C3_0 C -0.9834226767 0.0384062057 0.6205959585 C3 -0.3694294000 2 C7_0 C -0.8188817509 0.2309581511 0.5336627147 C3 -0.1393062000 2 N2_0 N -0.6290499840 -0.4157192429 0.6063350982 N -0.4826460000 1 N1_0 N -1.0330774377 -0.1243022512 0.6495721547 N 0.6580224000 2 C4_0 C -1.0664185180 0.1720129413 0.6541551681 C3 -0.0094750000 2 C6_0 C -0.9018558062 0.3604608494 0.5674073097 C3 -0.1201610000 2 H7_0 H -0.7222109043 0.2566476947 0.4889983583 H 0.1201610000 0 O0_0 O -0.9600571074 -0.2480803623 0.6267795281 O1 -0.3770620000 2 O1_0 O -1.1467534605 -0.1413959561 0.6961143398 O1 -0.3770620000 2 C5_0 C -1.0264859437 0.3321181578 0.6276391069 C3 -0.1201610000 2 H4_0 H -1.1613315008 0.1439730510 0.7023168553 H 0.1201610000 0 H6_0 H -0.8694610124 0.4867508371 0.5484293054 H 0.1201610000 0 H5_0 H -1.0893697925 0.4364990934 0.6543857703 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_129 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 8.2841279715 _cell_length_b 36.6884832434 _cell_length_c 3.8517580833 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9506479928 0.6370717695 0.4517318949 S2 -0.0456008000 3 C8_0 C 1.1409212444 0.6488414163 0.5950965856 C3 0.4517458000 2 C11_0 C 0.9008541427 0.6818447383 0.3522456814 C3 0.0995224000 2 N0_0 N 1.2617969088 0.6255124191 0.7007224747 N -0.5066723000 2 C9_0 C 1.1631930721 0.6865944998 0.5677911812 C3 -0.4854364000 2 C1_0 C 0.7372744003 0.6912323094 0.2196509288 C4 -0.1639421000 3 C10_0 C 1.0267238208 0.7048134871 0.4245408212 C3 -0.1193350000 2 C2_0 C 1.2569015323 0.5905965222 0.8246723107 C3 0.4659746000 2 H0_0 H 1.3788192692 0.6353270419 0.6900720185 H 0.3325750000 0 C0_0 C 1.3026373305 0.7041642375 0.6938274098 C2 0.5043514000 1 H1_0 H 0.6513518429 0.6954953380 0.4336674883 H 0.0677642000 0 H2_0 H 0.6876821592 0.6698255312 0.0518611558 H 0.0677642000 0 H3_0 H 0.7431648200 0.7166030983 0.0697480806 H 0.0677642000 0 H8_0 H 1.0210629004 0.7341119839 0.3843246239 H 0.1201610000 0 C3_0 C 1.4033473590 0.5714995111 0.9080781669 C3 -0.3694294000 2 C7_0 C 1.1102478172 0.5717009946 0.8838016153 C3 -0.1393062000 2 N2_0 N 1.4173362672 0.7183320668 0.8095615192 N -0.4826460000 1 N1_0 N 1.5601176244 0.5871636989 0.8590913319 N 0.6580224000 2 C4_0 C 1.3981760210 0.5358120967 1.0414009287 C3 -0.0094750000 2 C6_0 C 1.1089052510 0.5366819487 1.0151776765 C3 -0.1201610000 2 H7_0 H 0.9955357466 0.5851413415 0.8336149001 H 0.1201610000 0 O0_0 O 1.5709986626 0.6192619518 0.7370547457 O1 -0.3770620000 2 O1_0 O 1.6831185868 0.5690813183 0.9343953321 O1 -0.3770620000 2 C5_0 C 1.2530723440 0.5181269384 1.0928501938 C3 -0.1201610000 2 H4_0 H 1.5127079957 0.5228270775 1.1027548063 H 0.1201610000 0 H6_0 H 0.9926425038 0.5236700027 1.0627108310 H 0.1201610000 0 H5_0 H 1.2513185016 0.4903941849 1.1943196308 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_130 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.6529655528 _cell_length_b 3.9189105009 _cell_length_c 42.2549765611 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.0961749824 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1470355759 0.6744076087 -0.5685633842 S2 -0.0456008000 3 C8_0 C -0.0875884354 0.6382092246 -0.5722536235 C3 0.4517458000 2 C11_0 C -0.1401778266 0.8426362278 -0.5305847583 C3 0.0995224000 2 N0_0 N -0.0656201658 0.5320930597 -0.5986205767 N -0.5066723000 2 C9_0 C -0.0634152465 0.7549024251 -0.5445399972 C3 -0.4854364000 2 C1_0 C -0.1822254197 0.9349454146 -0.5130364785 C4 -0.1639421000 3 C10_0 C -0.0938921527 0.8715738904 -0.5211503180 C3 -0.1193350000 2 C2_0 C -0.0823712925 0.3781624576 -0.6260103262 C3 0.4659746000 2 H0_0 H -0.0302538211 0.5850180043 -0.5993080867 H 0.3325750000 0 C0_0 C -0.0142434883 0.7543669782 -0.5408179124 C2 0.5043514000 1 H1_0 H -0.2048784572 1.1151033345 -0.5266184009 H 0.0677642000 0 H2_0 H -0.1709689737 1.0511523681 -0.4902891757 H 0.0677642000 0 H3_0 H -0.2036575516 0.7102007741 -0.5080204786 H 0.0677642000 0 H8_0 H -0.0809653288 0.9744828860 -0.4983846338 H 0.1201610000 0 C3_0 C -0.0519776418 0.3206492195 -0.6513865473 C3 -0.3694294000 2 C7_0 C -0.1291177343 0.2671696719 -0.6310082739 C3 -0.1393062000 2 N2_0 N 0.0266703456 0.7517823895 -0.5383176364 N -0.4826460000 1 N1_0 N -0.0047403005 0.4398893260 -0.6506331430 N 0.6580224000 2 C4_0 C -0.0683253410 0.1534572731 -0.6793162016 C3 -0.0094750000 2 C6_0 C -0.1445680728 0.1084988047 -0.6588554437 C3 -0.1201610000 2 H7_0 H -0.1539221956 0.2997448175 -0.6126558443 H 0.1201610000 0 O0_0 O 0.0183446666 0.4042230533 -0.6746124737 O1 -0.3770620000 2 O1_0 O 0.0126890434 0.5848585168 -0.6258157096 O1 -0.3770620000 2 C5_0 C -0.1142036226 0.0487177282 -0.6832706254 C3 -0.1201610000 2 H4_0 H -0.0433745000 0.1125398567 -0.6974461455 H 0.1201610000 0 H6_0 H -0.1807648774 0.0257359291 -0.6616143872 H 0.1201610000 0 H5_0 H -0.1270781330 -0.0804885989 -0.7047926895 H 0.1201610000 0 O0_1 O -0.2404081706 0.1957066118 -0.5809812639 O1 -0.3770620000 2 N1_1 N -0.2608174997 0.0103718788 -0.6014379228 N 0.6580224000 2 O1_1 O -0.2410320494 -0.0749892484 -0.6263745131 O1 -0.3770620000 2 C3_1 C -0.3073661471 -0.1031869245 -0.5968767308 C3 -0.3694294000 2 C2_1 C -0.3347002439 -0.2876470022 -0.6207035608 C3 0.4659746000 2 C4_1 C -0.3262589107 -0.0139971651 -0.5679898545 C3 -0.0094750000 2 N0_1 N -0.3153376840 -0.3786909007 -0.6484423844 N -0.5066723000 2 C7_1 C -0.3811466448 -0.3666241437 -0.6136564348 C3 -0.1393062000 2 C5_1 C -0.3716413603 -0.0976103161 -0.5619178557 C3 -0.1201610000 2 H4_1 H -0.3038327440 0.1276940940 -0.5510855421 H 0.1201610000 0 C8_1 C -0.3342681493 -0.5284600800 -0.6755381754 C3 0.4517458000 2 H0_1 H -0.2807147845 -0.3018838232 -0.6486581956 H 0.3325750000 0 C6_1 C -0.3989996858 -0.2744981766 -0.5851405926 C3 -0.1201610000 2 H7_1 H -0.4036866693 -0.5086689734 -0.6304380331 H 0.1201610000 0 H5_1 H -0.3866909940 -0.0228881971 -0.5398537034 H 0.1201610000 0 S0_1 S -0.3911837639 -0.6641053080 -0.6820653307 S2 -0.0456008000 3 C9_1 C -0.3087346998 -0.5904460852 -0.7024233619 C3 -0.4854364000 2 H6_1 H -0.4347892847 -0.3440537977 -0.5805502063 H 0.1201610000 0 C11_1 C -0.3819212268 -0.7960709217 -0.7204488275 C3 0.0995224000 2 C0_1 C -0.2613912982 -0.4974295078 -0.7040859773 C2 0.5043514000 1 C10_1 C -0.3365190421 -0.7420309914 -0.7277683279 C3 -0.1193350000 2 C1_1 C -0.4215582738 -0.9384561179 -0.7406955516 C4 -0.1639421000 3 N2_1 N -0.2222377760 -0.4137143447 -0.7050322819 N -0.4826460000 1 H8_1 H -0.3225005162 -0.8076283480 -0.7504693096 H 0.1201610000 0 H1_1 H -0.4469340511 -0.7393319719 -0.7482567323 H 0.0677642000 0 H2_1 H -0.4080582868 -1.0531383636 -0.7620275233 H 0.0677642000 0 H3_1 H -0.4408875049 -1.1336662400 -0.7281160986 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_131 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.5294673039 _cell_length_b 3.8890530659 _cell_length_c 15.1337762537 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.5842713229 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0885606340 0.5634886205 0.8498888723 S2 -0.0456008000 3 C8_0 C 0.0982946660 0.4468031285 0.9502894894 C3 0.4517458000 2 C11_0 C 0.0477148631 0.4221212174 0.8878413529 C3 0.0995224000 2 N0_0 N 0.1278427937 0.4956393892 0.9735293901 N -0.5066723000 2 C9_0 C 0.0706090264 0.2964099093 1.0105296753 C3 -0.4854364000 2 C1_0 C 0.0240643384 0.4513220178 0.8286019835 C4 -0.1639421000 3 C10_0 C 0.0421350316 0.2874784564 0.9738195972 C3 -0.1193350000 2 C2_0 C 0.1572586820 0.6419409201 0.9276621454 C3 0.4659746000 2 H0_0 H 0.1285923505 0.4240483412 1.0390898855 H 0.3325750000 0 C0_0 C 0.0717470055 0.1657760315 1.0963898325 C2 0.5043514000 1 H1_0 H 0.0336338443 0.3157208532 0.7637117270 H 0.0677642000 0 H2_0 H 0.0199403798 0.7200935540 0.8119606018 H 0.0677642000 0 H3_0 H 0.0000305169 0.3391506515 0.8637283925 H 0.0677642000 0 H8_0 H 0.0183037535 0.1835062154 1.0108303917 H 0.1201610000 0 C3_0 C 0.1835393926 0.6878469421 0.9728589591 C3 -0.3694294000 2 C7_0 C 0.1635824896 0.7527667201 0.8360282305 C3 -0.1393062000 2 N2_0 N 0.0733112476 0.0530534225 1.1670287103 N -0.4826460000 1 N1_0 N 0.1812933166 0.5686235192 1.0639281153 N 0.6580224000 2 C4_0 C 0.2134991974 0.8469880149 0.9277481563 C3 -0.0094750000 2 C6_0 C 0.1933779405 0.9072451300 0.7927550794 C3 -0.1201610000 2 H7_0 H 0.1452622296 0.7115707872 0.7967864313 H 0.1201610000 0 O0_0 O 0.1552133812 0.4149329345 1.1073784770 O1 -0.3770620000 2 O1_0 O 0.2052809439 0.6136942200 1.0985152505 O1 -0.3770620000 2 C5_0 C 0.2185149334 0.9580131296 0.8387152192 C3 -0.1201610000 2 H4_0 H 0.2327136355 0.8789838536 0.9643728651 H 0.1201610000 0 H6_0 H 0.1970871704 0.9884569330 0.7220049838 H 0.1201610000 0 H5_0 H 0.2418416869 1.0817815155 0.8050181096 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_132 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9500354360 _cell_length_b 19.7902803491 _cell_length_c 30.5845750993 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.4873335276 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6889345912 0.8075692027 -0.4407809848 S2 -0.0456008000 3 C8_0 C -0.7537102952 0.7718651366 -0.3908192527 C3 0.4517458000 2 C11_0 C -0.8378010570 0.8860761570 -0.4259292173 C3 0.0995224000 2 N0_0 N -0.6648327405 0.7080951915 -0.3761469293 N -0.5066723000 2 C9_0 C -0.8936149476 0.8195380203 -0.3640484518 C3 -0.4854364000 2 C1_0 C -0.8551012899 0.9438918455 -0.4572543833 C4 -0.1639421000 3 C10_0 C -0.9370079627 0.8842092568 -0.3845036660 C3 -0.1193350000 2 C2_0 C -0.5372030772 0.6541557058 -0.3970023266 C3 0.4659746000 2 H0_0 H -0.6654452360 0.6990974369 -0.3427512473 H 0.3325750000 0 C0_0 C -0.9873336243 0.8029511970 -0.3223333416 C2 0.5043514000 1 H1_0 H -0.9658034480 0.9879356348 -0.4423149864 H 0.0677642000 0 H2_0 H -1.0147286102 0.9312572610 -0.4879315229 H 0.0677642000 0 H3_0 H -0.6026973602 0.9580435840 -0.4660938421 H 0.0677642000 0 H8_0 H -1.0455866941 0.9274015662 -0.3690543527 H 0.1201610000 0 C3_0 C -0.3959907772 0.5975176333 -0.3719704603 C3 -0.3694294000 2 C7_0 C -0.5375618689 0.6509072345 -0.4431406704 C3 -0.1393062000 2 N2_0 N -1.0700529493 0.7869775259 -0.2882050362 N -0.4826460000 1 N1_0 N -0.3887103310 0.5936928701 -0.3249885024 N 0.6580224000 2 C4_0 C -0.2568469022 0.5425511008 -0.3929812837 C3 -0.0094750000 2 C6_0 C -0.4047300139 0.5957545083 -0.4631143875 C3 -0.1201610000 2 H7_0 H -0.6557850756 0.6909023151 -0.4640006736 H 0.1201610000 0 O0_0 O -0.5436842823 0.6378816897 -0.3049378542 O1 -0.3770620000 2 O1_0 O -0.2311479950 0.5463037109 -0.3047778746 O1 -0.3770620000 2 C5_0 C -0.2605392334 0.5411765299 -0.4381705986 C3 -0.1201610000 2 H4_0 H -0.1475071470 0.5013982278 -0.3724305949 H 0.1201610000 0 H6_0 H -0.4145973128 0.5953488431 -0.4988275918 H 0.1201610000 0 H5_0 H -0.1538346896 0.4980368871 -0.4539303286 H 0.1201610000 0 O1_1 O -0.8059374620 0.7210356516 -0.5535674269 O1 -0.3770620000 2 N1_1 N -0.9763189213 0.6713983774 -0.5705051625 N 0.6580224000 2 O0_1 O -1.0036666255 0.6181041396 -0.5493535644 O1 -0.3770620000 2 C3_1 C -1.1364402678 0.6758699484 -0.6148566983 C3 -0.3694294000 2 C2_1 C -1.1037897649 0.7339289231 -0.6422235305 C3 0.4659746000 2 C4_1 C -1.3207807475 0.6188064678 -0.6313551436 C3 -0.0094750000 2 N0_1 N -0.9238926703 0.7890448310 -0.6255040459 N -0.5066723000 2 C7_1 C -1.2623549300 0.7303322769 -0.6858862023 C3 -0.1393062000 2 C5_1 C -1.4737626139 0.6172391370 -0.6742088373 C3 -0.1201610000 2 H4_1 H -1.3385395817 0.5763707802 -0.6091121419 H 0.1201610000 0 C8_1 C -0.8448889410 0.8495891294 -0.6435533679 C3 0.4517458000 2 H0_1 H -0.8324505230 0.7816467705 -0.5926357035 H 0.3325750000 0 C6_1 C -1.4426961714 0.6736692502 -0.7013836313 C3 -0.1201610000 2 H7_1 H -1.2413083308 0.7719971354 -0.7085766383 H 0.1201610000 0 H5_1 H -1.6165275051 0.5727878961 -0.6865648595 H 0.1201610000 0 S0_1 S -0.9420268968 0.8771575710 -0.6971614789 S2 -0.0456008000 3 C9_1 C -0.6590053415 0.8993448880 -0.6183792915 C3 -0.4854364000 2 H6_1 H -1.5616940864 0.6739155114 -0.7352765723 H 0.1201610000 0 C11_1 C -0.7448785800 0.9550471493 -0.6861646930 C3 0.0995224000 2 C0_1 C -0.5321233156 0.8883275738 -0.5740586006 C2 0.5043514000 1 C10_1 C -0.6058943860 0.9587017392 -0.6431628188 C3 -0.1193350000 2 C1_1 C -0.7343492894 1.0070464298 -0.7213252468 C4 -0.1639421000 3 N2_1 N -0.4257911842 0.8765085260 -0.5375320127 N -0.4826460000 1 H8_1 H -0.4638265334 1.0023230007 -0.6294249045 H 0.1201610000 0 H1_1 H -0.5899254074 1.0510957497 -0.7076471515 H 0.0677642000 0 H2_1 H -0.9899533880 1.0241976989 -0.7345253553 H 0.0677642000 0 H3_1 H -0.6113733373 0.9874934372 -0.7492651140 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_133 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.1971524316 _cell_length_b 3.8683321248 _cell_length_c 15.2640128069 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.0697911459 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8373995649 0.7139378152 -0.2770995983 S2 -0.0456008000 3 C8_0 C -0.8473567336 0.8290162217 -0.3824336732 C3 0.4517458000 2 C11_0 C -0.7959774810 0.8340464876 -0.2931286688 C3 0.0995224000 2 N0_0 N -0.8778851254 0.8081435450 -0.4194967287 N -0.5066723000 2 C9_0 C -0.8191981690 0.9612309346 -0.4279295216 C3 -0.4854364000 2 C1_0 C -0.7720609901 0.7967786246 -0.2212341660 C4 -0.1639421000 3 C10_0 C -0.7903203512 0.9600364883 -0.3760136963 C3 -0.1193350000 2 C2_0 C -0.9081225874 0.6903136414 -0.3878747445 C3 0.4659746000 2 H0_0 H -0.8796599272 0.9076221982 -0.4823315236 H 0.3325750000 0 C0_0 C -0.8200810954 1.0885453913 -0.5142140900 C2 0.5043514000 1 H1_0 H -0.7477671221 0.9030527653 -0.2423171147 H 0.0677642000 0 H2_0 H -0.7685945912 0.5250857173 -0.2026776419 H 0.0677642000 0 H3_0 H -0.7810861353 0.9341432933 -0.1621033967 H 0.0677642000 0 H8_0 H -0.7661157439 1.0498600314 -0.4003729674 H 0.1201610000 0 C3_0 C -0.9370460024 0.7250708779 -0.4398279464 C3 -0.3694294000 2 C7_0 C -0.9128596887 0.5335067848 -0.3047627476 C3 -0.1393062000 2 N2_0 N -0.8211623662 1.1988180453 -0.5855758658 N -0.4826460000 1 N1_0 N -0.9361065085 0.8850008701 -0.5247995941 N 0.6580224000 2 C4_0 C -0.9683194386 0.6101611259 -0.4080508144 C3 -0.0094750000 2 C6_0 C -0.9438686764 0.4182761554 -0.2751430791 C3 -0.1201610000 2 H7_0 H -0.8919529169 0.4988193201 -0.2622507142 H 0.1201610000 0 O0_0 O -0.9624033559 0.9137917332 -0.5651939986 O1 -0.3770620000 2 O1_0 O -0.9086748774 0.9971016389 -0.5570111684 O1 -0.3770620000 2 C5_0 C -0.9718927960 0.4555796496 -0.3267587459 C3 -0.1201610000 2 H4_0 H -0.9896485158 0.6513181873 -0.4485896287 H 0.1201610000 0 H6_0 H -0.9461908217 0.3020720320 -0.2102152461 H 0.1201610000 0 H5_0 H -0.9962408480 0.3637693966 -0.3037468282 H 0.1201610000 0 H8_1 H -0.7299378031 0.4276706573 -0.3565748738 H 0.1201610000 0 C10_1 C -0.7060622772 0.5293141410 -0.3800795301 C3 -0.1193350000 2 C9_1 C -0.6773900222 0.5389521299 -0.3274724700 C3 -0.4854364000 2 C11_1 C -0.7005913580 0.6598713794 -0.4625960690 C3 0.0995224000 2 C0_1 C -0.6762710156 0.4141232270 -0.2410183334 C2 0.5043514000 1 C8_1 C -0.6496680437 0.6853400701 -0.3719426883 C3 0.4517458000 2 S0_1 S -0.6596457173 0.7982017832 -0.4773762553 S2 -0.0456008000 3 C1_1 C -0.7243471703 0.6872522848 -0.5351492993 C4 -0.1639421000 3 N2_1 N -0.6748106296 0.3069662431 -0.1694280017 N -0.4826460000 1 N0_1 N -0.6199213473 0.7351462847 -0.3324136007 N -0.5066723000 2 H1_1 H -0.7483971292 0.5742430543 -0.5144248935 H 0.0677642000 0 H2_1 H -0.7147327529 0.5505673820 -0.5937899701 H 0.0677642000 0 H3_1 H -0.7285307679 0.9570958474 -0.5543130379 H 0.0677642000 0 C2_1 C -0.5904223751 0.8761020429 -0.3625008144 C3 0.4659746000 2 H0_1 H -0.6191105473 0.6719159595 -0.2664721575 H 0.3325750000 0 C3_1 C -0.5640365289 0.9341687455 -0.3031573447 C3 -0.3694294000 2 C7_1 C -0.5841613472 0.9707296611 -0.4509142879 C3 -0.1393062000 2 N1_1 N -0.5664211842 0.8377822470 -0.2123753247 N 0.6580224000 2 C4_1 C -0.5339297482 1.0862311314 -0.3326148231 C3 -0.0094750000 2 C6_1 C -0.5542731876 1.1191315368 -0.4784880565 C3 -0.1201610000 2 H7_1 H -0.6025493704 0.9201223656 -0.4999445473 H 0.1201610000 0 O0_1 O -0.5428864860 0.9072251802 -0.1640622603 O1 -0.3770620000 2 O1_1 O -0.5921406834 0.6805405485 -0.1830110814 O1 -0.3770620000 2 C5_1 C -0.5289410844 1.1801458603 -0.4192718471 C3 -0.1201610000 2 H4_1 H -0.5146496671 1.1264134378 -0.2854372015 H 0.1201610000 0 H6_1 H -0.5506616576 1.1867243571 -0.5474467474 H 0.1201610000 0 H5_1 H -0.5054007653 1.2963612305 -0.4406205308 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_134 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9011764592 _cell_length_b 20.1294836303 _cell_length_c 15.3014451178 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.6340475417 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6603259227 0.1505523274 0.8304191553 S2 -0.0456008000 3 C8_0 C -0.4586496420 0.1680064894 0.9353686046 C3 0.4517458000 2 C11_0 C -0.5486012708 0.0668434129 0.8388973153 C3 0.0995224000 2 N0_0 N -0.4388251700 0.2278712172 0.9786075138 N -0.5066723000 2 C9_0 C -0.3068273575 0.1102851431 0.9748808866 C3 -0.4854364000 2 C1_0 C -0.6584880407 0.0193666846 0.7658539467 C4 -0.1639421000 3 C10_0 C -0.3612363847 0.0535213716 0.9190010653 C3 -0.1193350000 2 C2_0 C -0.5605380586 0.2898729090 0.9547881801 C3 0.4659746000 2 H0_0 H -0.3058094314 0.2281024350 1.0421175177 H 0.3325750000 0 C0_0 C -0.1160841200 0.1105301938 1.0597206335 C2 0.5043514000 1 H1_0 H -0.5342334017 -0.0288187757 0.7818663630 H 0.0677642000 0 H2_0 H -0.5868564236 0.0373048429 0.7029920131 H 0.0677642000 0 H3_0 H -0.9398130695 0.0119819790 0.7572273006 H 0.0677642000 0 H8_0 H -0.2635261209 0.0042482846 0.9374394718 H 0.1201610000 0 C3_0 C -0.4885142802 0.3445059920 1.0148136813 C3 -0.3694294000 2 C7_0 C -0.7548314737 0.3043056356 0.8721856976 C3 -0.1393062000 2 N2_0 N 0.0468363563 0.1118200760 1.1298009665 N -0.4826460000 1 N1_0 N -0.2723902073 0.3381648003 1.0978588856 N 0.6580224000 2 C4_0 C -0.6182209027 0.4082791832 0.9924387986 C3 -0.0094750000 2 C6_0 C -0.8758495528 0.3677076805 0.8511096546 C3 -0.1201610000 2 H7_0 H -0.8108298518 0.2652726781 0.8231722081 H 0.1201610000 0 O0_0 O -0.1915932364 0.3890441368 1.1426046400 O1 -0.3770620000 2 O1_0 O -0.1615330289 0.2814143869 1.1238207902 O1 -0.3770620000 2 C5_0 C -0.8118521072 0.4202096686 0.9117815669 C3 -0.1201610000 2 H4_0 H -0.5595382107 0.4475357428 1.0408845064 H 0.1201610000 0 H6_0 H -1.0182023882 0.3763783166 0.7858920977 H 0.1201610000 0 H5_0 H -0.9108538616 0.4698597278 0.8952364028 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_135 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9324788717 _cell_length_b 77.7447725083 _cell_length_c 7.7822617347 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.5626917735 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3389419774 0.9554767725 0.8222724433 S2 -0.0456008000 3 C8_0 C -0.4824583694 0.9506415256 1.0373806723 C3 0.4517458000 2 C11_0 C -0.5202589638 0.9759413323 0.8404310570 C3 0.0995224000 2 N0_0 N -0.4207564487 0.9359898038 1.1257693819 N -0.5066723000 2 C9_0 C -0.6728804269 0.9644343443 1.1187539500 C3 -0.4854364000 2 C1_0 C -0.4913494969 0.9878523333 0.6889146689 C4 -0.1639421000 3 C10_0 C -0.6883482192 0.9786865191 1.0047723266 C3 -0.1193350000 2 C2_0 C -0.2384456091 0.9213713371 1.0758991648 C3 0.4659746000 2 H0_0 H -0.5130125903 0.9357641024 1.2578311668 H 0.3325750000 0 C0_0 C -0.8366528190 0.9637916770 1.2918795311 C2 0.5043514000 1 H1_0 H -0.2228125035 0.9910171705 0.6390123988 H 0.0677642000 0 H2_0 H -0.6282269013 0.9998545802 0.7281337639 H 0.0677642000 0 H3_0 H -0.6032330874 0.9821165670 0.5810193790 H 0.0677642000 0 H8_0 H -0.8222136482 0.9905763339 1.0450142242 H 0.1201610000 0 C3_0 C -0.1901347674 0.9085591081 1.2028516753 C3 -0.3694294000 2 C7_0 C -0.0899659347 0.9180024737 0.9026027725 C3 -0.1393062000 2 N2_0 N -0.9775401481 0.9629815886 1.4351751377 N -0.4826460000 1 N1_0 N -0.3287020538 0.9102042727 1.3834102287 N 0.6580224000 2 C4_0 C -0.0046317552 0.8934382858 1.1541430241 C3 -0.0094750000 2 C6_0 C 0.0921325385 0.9030412574 0.8575950131 C3 -0.1201610000 2 H7_0 H -0.1218470510 0.9270919292 0.8000140333 H 0.1201610000 0 O0_0 O -0.5183075447 0.9229614224 1.4336277861 O1 -0.3770620000 2 O1_0 O -0.2622403472 0.8989338909 1.4875828996 O1 -0.3770620000 2 C5_0 C 0.1347254911 0.8905492848 0.9832067227 C3 -0.1201610000 2 H4_0 H 0.0249115642 0.8841534988 1.2554990460 H 0.1201610000 0 H6_0 H 0.2032692595 0.9011380584 0.7223621036 H 0.1201610000 0 H5_0 H 0.2774252840 0.8787768011 0.9468702576 H 0.1201610000 0 H1_1 H -0.6388347325 0.8745251924 0.5462350177 H 0.0677642000 0 C1_1 C -0.7856044248 0.8627733168 0.5840621600 C4 -0.1639421000 3 C11_1 C -0.7570158026 0.8509310627 0.4320909309 C3 0.0995224000 2 H2_1 H -0.6826761457 0.8567327220 0.6931897240 H 0.0677642000 0 H3_1 H -1.0533297925 0.8663639170 0.6303469972 H 0.0677642000 0 S0_1 S -0.9429544132 0.8305761665 0.4492521158 S2 -0.0456008000 3 C10_1 C -0.5857441000 0.8536168309 0.2682184359 C3 -0.1193350000 2 C8_1 C -0.7981666955 0.8257036664 0.2343568189 C3 0.4517458000 2 C9_1 C -0.6044738958 0.8394304592 0.1536143599 C3 -0.4854364000 2 H8_1 H -0.4411636675 0.8652654129 0.2296964759 H 0.1201610000 0 N0_1 N -0.8572158303 0.8109739166 0.1466872349 N -0.5066723000 2 C0_1 C -0.4388279281 0.8387134341 -0.0191377815 C2 0.5043514000 1 C2_1 C -1.0389930879 0.7963395023 0.1968611526 C3 0.4659746000 2 H0_1 H -0.7523108334 0.8104094444 0.0163194503 H 0.3325750000 0 N2_1 N -0.2974193451 0.8378176695 -0.1622881126 N -0.4826460000 1 C3_1 C -1.0606924892 0.7828134920 0.0733679339 C3 -0.3694294000 2 C7_1 C -1.2115562427 0.7935962565 0.3670942391 C3 -0.1393062000 2 N1_1 N -0.8930209567 0.7836678276 -0.1031564461 N 0.6580224000 2 C4_1 C -1.2458175116 0.7676991302 0.1222807077 C3 -0.0094750000 2 C6_1 C -1.3964207978 0.7786926033 0.4118692879 C3 -0.1201610000 2 H7_1 H -1.2023975891 0.8032815547 0.4670595504 H 0.1201610000 0 O0_1 O -0.9219374793 0.7713336198 -0.2027448411 O1 -0.3770620000 2 O1_1 O -0.7164329136 0.7968167535 -0.1548810812 O1 -0.3770620000 2 C5_1 C -1.4153531002 0.7655959502 0.2892082726 C3 -0.1201610000 2 H4_1 H -1.2500428822 0.7577724186 0.0242906151 H 0.1201610000 0 H6_1 H -1.5293162382 0.7773187985 0.5443462405 H 0.1201610000 0 H5_1 H -1.5643425188 0.7539567684 0.3230892151 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_136 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9152177508 _cell_length_b 19.5678840897 _cell_length_c 30.7474561033 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.6991869431 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2934616077 0.2118983278 -0.0492163839 S2 -0.0456008000 3 C8_0 C -0.4653675328 0.2248081112 -0.1029282243 C3 0.4517458000 2 C11_0 C -0.1568573664 0.1296496726 -0.0595943025 C3 0.0995224000 2 N0_0 N -0.6359756625 0.2817666297 -0.1201390356 N -0.5066723000 2 C9_0 C -0.4147929353 0.1665293150 -0.1280268414 C3 -0.4854364000 2 C1_0 C 0.0165764586 0.0869046297 -0.0235221407 C4 -0.1639421000 3 C10_0 C -0.2385918416 0.1133083426 -0.1027889957 C3 -0.1193350000 2 C2_0 C -0.7052257826 0.3432872552 -0.1017804347 C3 0.4659746000 2 H0_0 H -0.7433249073 0.2789585649 -0.1525602707 H 0.3325750000 0 C0_0 C -0.5425200859 0.1599603691 -0.1725733180 C2 0.5043514000 1 H1_0 H 0.1526641955 0.0446033578 -0.0373792283 H 0.0677642000 0 H2_0 H -0.1714387502 0.0650939248 -0.0034938858 H 0.0677642000 0 H3_0 H 0.2027433117 0.1160523608 -0.0014211682 H 0.0677642000 0 H8_0 H -0.1744769808 0.0644442914 -0.1165739163 H 0.1201610000 0 C3_0 C -0.9073935713 0.3937304346 -0.1271174726 C3 -0.3694294000 2 C7_0 C -0.5851061382 0.3610634329 -0.0581030976 C3 -0.1393062000 2 N2_0 N -0.6558438407 0.1530713728 -0.2092808659 N -0.4826460000 1 N1_0 N -1.0627478931 0.3814825535 -0.1710684602 N 0.6580224000 2 C4_0 C -0.9704124711 0.4578554009 -0.1091530040 C3 -0.0094750000 2 C6_0 C -0.6545674767 0.4242336238 -0.0410422780 C3 -0.1201610000 2 H7_0 H -0.4295370716 0.3258866337 -0.0367788311 H 0.1201610000 0 O0_0 O -1.2559914851 0.4259450312 -0.1898786572 O1 -0.3770620000 2 O1_0 O -1.0043612234 0.3257303550 -0.1897287901 O1 -0.3770620000 2 C5_0 C -0.8457631916 0.4737147547 -0.0664783767 C3 -0.1201610000 2 H4_0 H -1.1235582077 0.4939666148 -0.1300217207 H 0.1201610000 0 H6_0 H -0.5561996658 0.4345879422 -0.0070640590 H 0.1201610000 0 H5_0 H -0.8983084231 0.5235808194 -0.0528996513 H 0.1201610000 0 N2_1 N -0.0265964378 0.3290320616 0.0337560470 N -0.4826460000 1 C0_1 C 0.1201907776 0.3267874386 0.0691897998 C2 0.5043514000 1 C9_1 C 0.2822848950 0.3259129927 0.1125697159 C3 -0.4854364000 2 C8_1 C 0.2591191613 0.2707918896 0.1412908130 C3 0.4517458000 2 C10_1 C 0.4598933383 0.3829971884 0.1334375533 C3 -0.1193350000 2 S0_1 S 0.4509551500 0.2916900265 0.1930174566 S2 -0.0456008000 3 N0_1 N 0.0931008362 0.2110274454 0.1287292983 N -0.5066723000 2 C11_1 C 0.5640063406 0.3730042174 0.1770073977 C3 0.0995224000 2 H8_1 H 0.5103090906 0.4297050206 0.1161057039 H 0.1201610000 0 C2_1 C 0.0487962913 0.1515624036 0.1508983557 C3 0.4659746000 2 H0_1 H -0.0290422926 0.2088340534 0.0969403278 H 0.3325750000 0 C1_1 C 0.7406489121 0.4212669765 0.2097090774 C4 -0.1639421000 3 C3_1 C -0.1445584438 0.0963598276 0.1293458436 C3 -0.3694294000 2 C7_1 C 0.1881765152 0.1402068164 0.1948297127 C3 -0.1393062000 2 H1_1 H 0.9439175962 0.3957986948 0.2314823435 H 0.0677642000 0 H2_1 H 0.8541401905 0.4635793312 0.1929056575 H 0.0677642000 0 H3_1 H 0.5574003873 0.4428852110 0.2305202068 H 0.0677642000 0 N1_1 N -0.3132240469 0.1014068340 0.0855056018 N 0.6580224000 2 C4_1 C -0.1825037076 0.0341639716 0.1511170307 C3 -0.0094750000 2 C6_1 C 0.1471694900 0.0785137275 0.2155805241 C3 -0.1201610000 2 H7_1 H 0.3361328568 0.1799183969 0.2131453344 H 0.1201610000 0 O0_1 O -0.2889726447 0.1563335800 0.0641064749 O1 -0.3770620000 2 O1_1 O -0.4846545442 0.0519299387 0.0692600567 O1 -0.3770620000 2 C5_1 C -0.0379199529 0.0246129679 0.1937680979 C3 -0.1201610000 2 H4_1 H -0.3323017685 -0.0056567436 0.1331431610 H 0.1201610000 0 H6_1 H 0.2654389139 0.0725032520 0.2492099042 H 0.1201610000 0 H5_1 H -0.0698860766 -0.0240349173 0.2099734250 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_137 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 4.2542005130 _cell_length_b 19.7238481658 _cell_length_c 27.9944784921 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0328486295 0.4004520138 0.3921968116 S2 -0.0456008000 3 C8_0 C 1.2476435090 0.4280726651 0.4406676520 C3 0.4517458000 2 C11_0 C 0.9954409201 0.3191154912 0.4146393273 C3 0.0995224000 2 N0_0 N 1.3514962165 0.4947553073 0.4434912365 N -0.5066723000 2 C9_0 C 1.2919364286 0.3750431242 0.4730187190 C3 -0.4854364000 2 C1_0 C 0.8231324796 0.2658519773 0.3873238462 C4 -0.1639421000 3 C10_0 C 1.1448156839 0.3134796349 0.4578805436 C3 -0.1193350000 2 C2_0 C 1.2760312716 0.5394851404 0.4793212086 C3 0.4659746000 2 H0_0 H 1.4634133584 0.5155093763 0.4144312615 H 0.3325750000 0 C0_0 C 1.4725006405 0.3808055369 0.5150920725 C2 0.5043514000 1 H1_0 H 0.7734421531 0.2225220025 0.4106621652 H 0.0677642000 0 H2_0 H 0.9627898412 0.2476057110 0.3568824947 H 0.0677642000 0 H3_0 H 0.5988498034 0.2849603412 0.3733696547 H 0.0677642000 0 H8_0 H 1.1556077692 0.2665138730 0.4781931420 H 0.1201610000 0 C3_0 C 1.3819030253 0.6082982929 0.4796324080 C3 -0.3694294000 2 C7_0 C 1.0809091528 0.5196522802 0.5177966221 C3 -0.1393062000 2 N2_0 N 1.6253196116 0.3847917905 0.5497810140 N -0.4826460000 1 N1_0 N 1.5865156272 0.6349908593 0.4435609448 N 0.6580224000 2 C4_0 C 1.2911754236 0.6534075836 0.5160579990 C3 -0.0094750000 2 C6_0 C 0.9951571985 0.5645777978 0.5533458524 C3 -0.1201610000 2 H7_0 H 0.9903180386 0.4681736151 0.5189041020 H 0.1201610000 0 O0_0 O 1.6804640958 0.5968088650 0.4104282171 O1 -0.3770620000 2 O1_0 O 1.6693306504 0.6957173032 0.4461342549 O1 -0.3770620000 2 C5_0 C 1.0993459673 0.6322372861 0.5528978441 C3 -0.1201610000 2 H4_0 H 1.3751187648 0.7053614858 0.5140751728 H 0.1201610000 0 H6_0 H 0.8383934984 0.5468477049 0.5815553015 H 0.1201610000 0 H5_0 H 1.0262947000 0.6680080265 0.5803918457 H 0.1201610000 0 N2_1 N 1.5169761298 0.5005087947 0.3267237820 N -0.4826460000 1 C0_1 C 1.6615130533 0.4989366714 0.2911280160 C2 0.5043514000 1 C9_1 C 1.8303933483 0.4973193719 0.2477676758 C3 -0.4854364000 2 C8_1 C 1.8526652082 0.4393414210 0.2189373534 C3 0.4517458000 2 C10_1 C 1.9905395815 0.5544618262 0.2279211213 C3 -0.1193350000 2 S0_1 S 2.0682402434 0.4578808482 0.1681279214 S2 -0.0456008000 3 N0_1 N 1.7158479706 0.3785518472 0.2303501186 N -0.5066723000 2 C11_1 C 2.1314510085 0.5416893370 0.1849661279 C3 0.0995224000 2 H8_1 H 1.9974673053 0.6038840914 0.2450815658 H 0.1201610000 0 C2_1 C 1.7268573672 0.3162110450 0.2088750106 C3 0.4659746000 2 H0_1 H 1.5815128025 0.3771321438 0.2612830160 H 0.3325750000 0 C1_1 C 2.3088716077 0.5882193163 0.1528664700 C4 -0.1639421000 3 C3_1 C 1.5694505121 0.2593198338 0.2301272832 C3 -0.3694294000 2 C7_1 C 1.8907720634 0.3033386595 0.1658756001 C3 -0.1393062000 2 H1_1 H 2.5255110459 0.5651416773 0.1390797291 H 0.0677642000 0 H2_1 H 2.3750838366 0.6342116423 0.1724320296 H 0.0677642000 0 H3_1 H 2.1659630980 0.6029569978 0.1218030970 H 0.0677642000 0 N1_1 N 1.3808640726 0.2653299658 0.2721655167 N 0.6580224000 2 C4_1 C 1.5913169861 0.1943291601 0.2097412612 C3 -0.0094750000 2 C6_1 C 1.9074577274 0.2389939325 0.1462421359 C3 -0.1201610000 2 H7_1 H 2.0111618260 0.3444342712 0.1475961423 H 0.1201610000 0 O0_1 O 1.2489254090 0.2138851926 0.2887813846 O1 -0.3770620000 2 O1_1 O 1.3476550040 0.3229404468 0.2917656220 O1 -0.3770620000 2 C5_1 C 1.7608158827 0.1834997662 0.1684315735 C3 -0.1201610000 2 H4_1 H 1.4690437631 0.1530809968 0.2275413357 H 0.1201610000 0 H6_1 H 2.0402242973 0.2310367335 0.1134016976 H 0.1201610000 0 H5_1 H 1.7782322620 0.1328423359 0.1532031802 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_138 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9236768432 _cell_length_b 7.8031848723 _cell_length_c 38.7931198421 _cell_angle_alpha 88.9650929205 _cell_angle_beta 88.1147610281 _cell_angle_gamma 98.6261052807 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3676341975 0.3323550467 0.9109507746 S2 -0.0456008000 3 C8_0 C 0.5146386535 0.5483543691 0.9012440153 C3 0.4517458000 2 C11_0 C 0.5363206497 0.3458942502 0.9519384977 C3 0.0995224000 2 N0_0 N 0.4628238520 0.6398327936 0.8718631112 N -0.5066723000 2 C9_0 C 0.6961632331 0.6266538050 0.9288744506 C3 -0.4854364000 2 C1_0 C 0.4999296842 0.1918737417 0.9758020558 C4 -0.1639421000 3 C10_0 C 0.7026579070 0.5095301119 0.9574217160 C3 -0.1193350000 2 C2_0 C 0.2899583764 0.5932597591 0.8425895150 C3 0.4659746000 2 H0_0 H 0.5564828131 0.7716866243 0.8713368210 H 0.3325750000 0 C0_0 C 0.8602062912 0.7998608931 0.9276213019 C2 0.5043514000 1 H1_0 H 0.6305362050 0.2282109742 0.9997759490 H 0.0677642000 0 H2_0 H 0.6148417796 0.0856543881 0.9641719120 H 0.0677642000 0 H3_0 H 0.2286897208 0.1411904329 0.9823597965 H 0.0677642000 0 H8_0 H 0.8289530090 0.5471127157 0.9812368728 H 0.1201610000 0 C3_0 C 0.2516907782 0.7227587771 0.8168487612 C3 -0.3694294000 2 C7_0 C 0.1419739419 0.4211084372 0.8359117564 C3 -0.1393062000 2 N2_0 N 1.0013573217 0.9433341779 0.9260330882 N -0.4826460000 1 N1_0 N 0.3897755351 0.9026615028 0.8201534472 N 0.6580224000 2 C4_0 C 0.0769564489 0.6774384642 0.7864977934 C3 -0.0094750000 2 C6_0 C -0.0297976358 0.3794481615 0.8058890006 C3 -0.1201610000 2 H7_0 H 0.1656306850 0.3168986251 0.8542454223 H 0.1201610000 0 O0_0 O 0.3312991679 1.0092221333 0.7975589139 O1 -0.3770620000 2 O1_0 O 0.5707157591 0.9500107280 0.8457329187 O1 -0.3770620000 2 C5_0 C -0.0615692642 0.5075158549 0.7807485447 C3 -0.1201610000 2 H4_0 H 0.0551508733 0.7805820846 0.7678163635 H 0.1201610000 0 H6_0 H -0.1416745463 0.2450160510 0.8021354601 H 0.1201610000 0 H5_0 H -0.1957533784 0.4737991077 0.7571123602 H 0.1201610000 0 H3_1 H 0.7254876039 0.0732446310 0.7489618861 H 0.0677642000 0 C1_1 C 0.8803933139 0.1149981538 0.7253992385 C4 -0.1639421000 3 C11_1 C 0.8642471601 -0.0333688883 0.7015657640 C3 0.0995224000 2 H1_1 H 1.1455865905 0.1622452971 0.7326228874 H 0.0677642000 0 H2_1 H 0.7786777557 0.2243602423 0.7133257444 H 0.0677642000 0 S0_1 S 1.0682126836 -0.0088843658 0.6609137128 S2 -0.0456008000 3 C10_1 C 0.6929822384 -0.1984698656 0.7066145234 C3 -0.1193350000 2 C8_1 C 0.9300940663 -0.2220587240 0.6506620873 C3 0.4517458000 2 C9_1 C 0.7253699226 -0.3079978956 0.6779677438 C3 -0.4854364000 2 H8_1 H 0.5384846580 -0.2414587712 0.7298360277 H 0.1201610000 0 N0_1 N 1.0037070689 -0.3033938490 0.6208869018 N -0.5066723000 2 C0_1 C 0.5619364343 -0.4807635677 0.6764095639 C2 0.5043514000 1 C2_1 C 1.1997387580 -0.2460081073 0.5919008759 C3 0.4659746000 2 H0_1 H 0.9012721895 -0.4334695387 0.6191996088 H 0.3325750000 0 N2_1 N 0.4216329247 -0.6238097334 0.6747906435 N -0.4826460000 1 C3_1 C 1.2400421380 -0.3628590399 0.5644076211 C3 -0.3694294000 2 C7_1 C 1.3698027874 -0.0737839460 0.5871938199 C3 -0.1393062000 2 N1_1 N 1.0773440440 -0.5404549970 0.5653028817 N 0.6580224000 2 C4_1 C 1.4400289678 -0.3055682010 0.5345542837 C3 -0.0094750000 2 C6_1 C 1.5677702003 -0.0204681889 0.5576503673 C3 -0.1201610000 2 H7_1 H 1.3469840174 0.0212830307 0.6069341345 H 0.1201610000 0 O0_1 O 1.1243274478 -0.6346985097 0.5404861128 O1 -0.3770620000 2 O1_1 O 0.8863405497 -0.5984690759 0.5911855983 O1 -0.3770620000 2 C5_1 C 1.6043482298 -0.1368185459 0.5310646563 C3 -0.1201610000 2 H4_1 H 1.4617505990 -0.3969865456 0.5141521657 H 0.1201610000 0 H6_1 H 1.6960841736 0.1134256105 0.5553662889 H 0.1201610000 0 H5_1 H 1.7592098822 -0.0959729904 0.5077672156 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_139 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.5618843847 _cell_length_b 7.5422520608 _cell_length_c 23.2970367318 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.4647546726 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0849304470 0.2935250009 0.9293924486 S2 -0.0456008000 3 C8_0 C 0.0319222414 0.2106017873 0.9457544854 C3 0.4517458000 2 C11_0 C -0.0730871287 0.2760247475 0.8557726323 C3 0.0995224000 2 N0_0 N 0.0764661262 0.1832285681 0.9993301246 N -0.5066723000 2 C9_0 C 0.0782588982 0.1706702878 0.8950249518 C3 -0.4854364000 2 C1_0 C -0.1571884962 0.3269686629 0.8149011317 C4 -0.1639421000 3 C10_0 C 0.0175812834 0.2096296033 0.8444790431 C3 -0.1193350000 2 C2_0 C 0.0473956131 0.2201785402 1.0532896972 C3 0.4659746000 2 H0_0 H 0.1461173131 0.1258472398 1.0011569908 H 0.3325750000 0 C0_0 C 0.1737771204 0.0972251237 0.8959772940 C2 0.5043514000 1 H1_0 H -0.2156674786 0.2256172811 0.8136400742 H 0.0677642000 0 H2_0 H -0.1317029613 0.3400779659 0.7712950961 H 0.0677642000 0 H3_0 H -0.1898017710 0.4541388037 0.8268454643 H 0.0677642000 0 H8_0 H 0.0423872423 0.1905500231 0.8014354293 H 0.1201610000 0 C3_0 C 0.1121640986 0.1813770010 1.1027979761 C3 -0.3694294000 2 C7_0 C -0.0448256557 0.2974846999 1.0635768504 C3 -0.1393062000 2 N2_0 N 0.2528903357 0.0342380912 0.8988155493 N -0.4826460000 1 N1_0 N 0.2079985837 0.1047328892 1.0984070326 N 0.6580224000 2 C4_0 C 0.0833965516 0.2177743708 1.1586170152 C3 -0.0094750000 2 C6_0 C -0.0712110655 0.3335845184 1.1187603916 C3 -0.1201610000 2 H7_0 H -0.0969759577 0.3322533136 1.0280858870 H 0.1201610000 0 O0_0 O 0.2359157412 0.0602985534 1.0494418162 O1 -0.3770620000 2 O1_0 O 0.2627991232 0.0816945105 1.1428159024 O1 -0.3770620000 2 C5_0 C -0.0073366381 0.2936757799 1.1667147200 C3 -0.1201610000 2 H4_0 H 0.1341798949 0.1828173678 1.1948376266 H 0.1201610000 0 H6_0 H -0.1424063789 0.3950890708 1.1247743895 H 0.1201610000 0 H5_0 H -0.0295897700 0.3251429186 1.2096491778 H 0.1201610000 0 O1_1 O -0.2725252120 0.5456026773 0.9540003127 O1 -0.3770620000 2 N1_1 N -0.3073089994 0.5817787286 1.0009024506 N 0.6580224000 2 O0_1 O -0.2609214247 0.5439228230 1.0482401001 O1 -0.3770620000 2 C3_1 C -0.4019610239 0.6660756205 1.0013395735 C3 -0.3694294000 2 C2_1 C -0.4528545894 0.6907855750 1.0529223817 C3 0.4659746000 2 C4_1 C -0.4451884596 0.7189321017 0.9476892785 C3 -0.0094750000 2 N0_1 N -0.4106261083 0.6369435220 1.1050778534 N -0.5066723000 2 C7_1 C -0.5468601744 0.7713856407 1.0469033347 C3 -0.1393062000 2 C5_1 C -0.5383087198 0.7932779189 0.9434492898 C3 -0.1201610000 2 H4_1 H -0.4029205514 0.6990036417 0.9100308628 H 0.1201610000 0 C8_1 C -0.4499312289 0.6198706006 1.1575355382 C3 0.4517458000 2 H0_1 H -0.3382104979 0.5971505987 1.1017326824 H 0.3325750000 0 C6_1 C -0.5887738572 0.8198852735 0.9935869931 C3 -0.1201610000 2 H7_1 H -0.5871137385 0.8007290208 1.0847672308 H 0.1201610000 0 H5_1 H -0.5724575300 0.8334713761 0.9020499245 H 0.1201610000 0 S0_1 S -0.5743518986 0.6174652453 1.1703666804 S2 -0.0456008000 3 C9_1 C -0.3935441377 0.5876029554 1.2090176592 C3 -0.4854364000 2 H6_1 H -0.6611190482 0.8826966078 0.9909543739 H 0.1201610000 0 C11_1 C -0.5518183130 0.5765863837 1.2434718403 C3 0.0995224000 2 C0_1 C -0.2896733881 0.5767529365 1.2118702470 C2 0.5043514000 1 C10_1 C -0.4527089511 0.5640095140 1.2573016290 C3 -0.1193350000 2 C1_1 C -0.6356819095 0.5641960866 1.2818102213 C4 -0.1639421000 3 N2_1 N -0.2032787302 0.5659049471 1.2142049281 N -0.4826460000 1 H8_1 H -0.4208955200 0.5404137931 1.3006268273 H 0.1201610000 0 H1_1 H -0.6720474804 0.6929853019 1.2872724158 H 0.0677642000 0 H2_1 H -0.6925941803 0.4702673549 1.2654621711 H 0.0677642000 0 H3_1 H -0.6091531930 0.5173287874 1.3244850281 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_140 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.2428595217 _cell_length_b 81.5014565642 _cell_length_c 3.9641102475 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5214855474 0.4196139884 0.8818560287 S2 -0.0456008000 3 C8_0 C 0.3046138302 0.4244940218 0.7309929711 C3 0.4517458000 2 C11_0 C 0.5037240829 0.3993287833 0.7499753668 C3 0.0995224000 2 N0_0 N 0.2146672868 0.4392292762 0.7555941844 N -0.5066723000 2 C9_0 C 0.2236999746 0.4107857411 0.5751832682 C3 -0.4854364000 2 C1_0 C 0.6549491450 0.3873614795 0.8159332294 C4 -0.1639421000 3 C10_0 C 0.3388900901 0.3966056531 0.5908847411 C3 -0.1193350000 2 C2_0 C 0.2636497599 0.4539528488 0.8953561623 C3 0.4659746000 2 H0_0 H 0.0818448253 0.4397114807 0.6572835825 H 0.3325750000 0 C0_0 C 0.0511586087 0.4115399088 0.4128808147 C2 0.5043514000 1 H1_0 H 0.6236718851 0.3756783233 0.6903910409 H 0.0677642000 0 H2_0 H 0.6721212025 0.3850420278 1.0870847856 H 0.0677642000 0 H3_0 H 0.7877734671 0.3918902595 0.7212742406 H 0.0677642000 0 H8_0 H 0.3005993795 0.3848128891 0.4832613719 H 0.1201610000 0 C3_0 C 0.1362012630 0.4674475487 0.8878845284 C3 -0.3694294000 2 C7_0 C 0.4363872470 0.4568358085 1.0504048357 C3 -0.1393062000 2 N2_0 N -0.0910725711 0.4125302433 0.2733283404 N -0.4826460000 1 N1_0 N -0.0411744723 0.4664544030 0.7281106147 N 0.6580224000 2 C4_0 C 0.1831788581 0.4826398936 1.0318111047 C3 -0.0094750000 2 C6_0 C 0.4795587309 0.4718841075 1.1922792811 C3 -0.1201610000 2 H7_0 H 0.5395669252 0.4471573491 1.0600841481 H 0.1201610000 0 O0_0 O -0.0926509706 0.4530704620 0.5945836322 O1 -0.3770620000 2 O1_0 O -0.1417094957 0.4788773636 0.7191931935 O1 -0.3770620000 2 C5_0 C 0.3525885235 0.4849196536 1.1843260312 C3 -0.1201610000 2 H4_0 H 0.0828541152 0.4925372561 1.0203355133 H 0.1201610000 0 H6_0 H 0.6135893426 0.4734476978 1.3133557430 H 0.1201610000 0 H5_0 H 0.3858267744 0.4967287717 1.2972398560 H 0.1201610000 0 H8_1 H 0.3548035688 0.3658153425 0.9833726336 H 0.1201610000 0 C10_1 C 0.3150118598 0.3540524125 1.0905536930 C3 -0.1193350000 2 C9_1 C 0.4289116553 0.3397803989 1.0755370787 C3 -0.4854364000 2 C11_1 C 0.1495201593 0.3514534710 1.2481916859 C3 0.0995224000 2 C0_1 C 0.6017204491 0.3389591750 0.9142567292 C2 0.5043514000 1 C8_1 C 0.3461941087 0.3261264115 1.2301792434 C3 0.4517458000 2 S0_1 S 0.1295459638 0.3311878068 1.3796083117 S2 -0.0456008000 3 C1_1 C -0.0011320545 0.3634917126 1.3131331899 C4 -0.1639421000 3 N2_1 N 0.7441308824 0.3380037153 0.7752126787 N -0.4826460000 1 N0_1 N 0.4332385165 0.3112463362 1.2531191260 N -0.5066723000 2 H1_1 H -0.0184153618 0.3658551358 1.5841151910 H 0.0677642000 0 H2_1 H -0.1340934899 0.3589964471 1.2182986486 H 0.0677642000 0 H3_1 H 0.0307439278 0.3751472388 1.1870439515 H 0.0677642000 0 C2_1 C 0.3809718698 0.2965990097 1.3925990439 C3 0.4659746000 2 H0_1 H 0.5647272143 0.3104792116 1.1500762323 H 0.3325750000 0 C3_1 C 0.5025686530 0.2827158733 1.3749233324 C3 -0.3694294000 2 C7_1 C 0.2099326449 0.2941539444 1.5569513523 C3 -0.1393062000 2 N1_1 N 0.6776335624 0.2831997347 1.2056315867 N 0.6580224000 2 C4_1 C 0.4521185026 0.2676319152 1.5194243136 C3 -0.0094750000 2 C6_1 C 0.1643205357 0.2792507936 1.7028656418 C3 -0.1201610000 2 H7_1 H 0.1105239320 0.3041134630 1.5739902702 H 0.1201610000 0 O0_1 O 0.7717842247 0.2704114208 1.1854797962 O1 -0.3770620000 2 O1_1 O 0.7334983517 0.2965475865 1.0766126925 O1 -0.3770620000 2 C5_1 C 0.2864570007 0.2658746585 1.6876623489 C3 -0.1201610000 2 H4_1 H 0.5477816728 0.2574473772 1.4936189672 H 0.1201610000 0 H6_1 H 0.0321620650 0.2780710616 1.8325349249 H 0.1201610000 0 H5_1 H 0.2530024814 0.2542602112 1.8088588730 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_141 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.8616145638 _cell_length_b 36.7581330669 _cell_length_c 9.0601900516 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.3651474438 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2856338211 0.3627404316 -0.4631451147 S2 -0.0456008000 3 C8_0 C -0.6197742947 0.3510812347 -0.6529409781 C3 0.4517458000 2 C11_0 C -0.1400700930 0.3179894931 -0.4136474679 C3 0.0995224000 2 N0_0 N -0.8437553220 0.3744728242 -0.7734997817 N -0.5066723000 2 C9_0 C -0.6182393709 0.3133583345 -0.6751734307 C3 -0.4854364000 2 C1_0 C 0.1554898911 0.3086540424 -0.2502746341 C4 -0.1639421000 3 C10_0 C -0.3402454492 0.2950795870 -0.5392344878 C3 -0.1193350000 2 C2_0 C -0.9604690018 0.4093157559 -0.7673034745 C3 0.4659746000 2 H0_0 H -0.9516213624 0.3647343210 -0.8911251275 H 0.3325750000 0 C0_0 C -0.8845544814 0.2959040859 -0.8141465144 C2 0.5043514000 1 H1_0 H 0.2953989644 0.2831477901 -0.2570401710 H 0.0677642000 0 H2_0 H 0.0304285207 0.3047504216 -0.1620673013 H 0.0677642000 0 H3_0 H 0.3736713779 0.3298442434 -0.2023668095 H 0.0677642000 0 H8_0 H -0.2969704553 0.2658051388 -0.5337690743 H 0.1201610000 0 C3_0 C -1.1880979634 0.4285886468 -0.9134832671 C3 -0.3694294000 2 C7_0 C -0.8728077075 0.4279803678 -0.6193759023 C3 -0.1393062000 2 N2_0 N -1.1155769268 0.2818957153 -0.9285024733 N -0.4826460000 1 N1_0 N -1.2987319465 0.4130298536 -1.0710371935 N 0.6580224000 2 C4_0 C -1.3118137168 0.4643197812 -0.9068185765 C3 -0.0094750000 2 C6_0 C -1.0006958017 0.4629102389 -0.6164776101 C3 -0.1201610000 2 H7_0 H -0.7100388990 0.4143989355 -0.5048061874 H 0.1201610000 0 O0_0 O -1.1943951763 0.3808368587 -1.0832732085 O1 -0.3770620000 2 O1_0 O -1.4937297700 0.4312525808 -1.1937377397 O1 -0.3770620000 2 C5_0 C -1.2187330511 0.4817473500 -0.7605016793 C3 -0.1201610000 2 H4_0 H -1.4844510816 0.4774933158 -1.0211908987 H 0.1201610000 0 H6_0 H -0.9336067613 0.4756591803 -0.4991696404 H 0.1201610000 0 H5_0 H -1.3150604688 0.5094595425 -0.7565331358 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_142 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.9642654998 _cell_length_b 3.8697525224 _cell_length_c 15.1209398206 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.3144453567 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0474895882 0.9415594341 -0.3108628558 S2 -0.0456008000 3 C8_0 C -0.0525454485 1.0662961291 -0.2004295789 C3 0.4517458000 2 C11_0 C -0.0271872292 1.0808003176 -0.3166269637 C3 0.0995224000 2 N0_0 N -0.0672991576 1.0192626679 -0.1456520992 N -0.5066723000 2 C9_0 C -0.0388686593 1.2185807193 -0.1700058150 C3 -0.4854364000 2 C1_0 C -0.0152671665 1.0390696867 -0.4007560009 C4 -0.1639421000 3 C10_0 C -0.0246209745 1.2233957554 -0.2370888226 C3 -0.1193350000 2 C2_0 C -0.0819178674 0.8760389699 -0.1608003294 C3 0.4659746000 2 H0_0 H -0.0677254218 1.0875008279 -0.0789792153 H 0.3325750000 0 C0_0 C -0.0394631396 1.3517471991 -0.0829582240 C2 0.5043514000 1 H1_0 H -0.0135465589 0.7661009283 -0.4197768596 H 0.0677642000 0 H2_0 H -0.0032280632 1.1458924201 -0.3915667229 H 0.0677642000 0 H3_0 H -0.0196520349 1.1727355983 -0.4568483980 H 0.0677642000 0 H8_0 H -0.0129595757 1.3356658095 -0.2257781380 H 0.1201610000 0 C3_0 C -0.0950087191 0.8225669444 -0.0875868901 C3 -0.3694294000 2 C7_0 C -0.0850104903 0.7753459376 -0.2465099762 C3 -0.1393062000 2 N2_0 N -0.0401869684 1.4652156640 -0.0106028977 N -0.4826460000 1 N1_0 N -0.0938398199 0.9259107177 0.0022939028 N 0.6580224000 2 C4_0 C -0.1099416774 0.6689825203 -0.1016934264 C3 -0.0094750000 2 C6_0 C -0.0998314414 0.6255520336 -0.2588630486 C3 -0.1201610000 2 H7_0 H -0.0758932503 0.8227299823 -0.3053240339 H 0.1201610000 0 O0_0 O -0.1055218532 0.8609438110 0.0630273221 O1 -0.3770620000 2 O1_0 O -0.0810864165 1.0848589263 0.0185348536 O1 -0.3770620000 2 C5_0 C -0.1124079693 0.5692006299 -0.1862382569 C3 -0.1201610000 2 H4_0 H -0.1195118270 0.6327661305 -0.0443696412 H 0.1201610000 0 H6_0 H -0.1016324685 0.5537340386 -0.3263624746 H 0.1201610000 0 H5_0 H -0.1240906709 0.4522877592 -0.1956124568 H 0.1201610000 0 H5_1 H -0.1295792453 1.0512896562 -0.3083125645 H 0.1201610000 0 C5_1 C -0.1413009021 0.9354671961 -0.3173964988 C3 -0.1201610000 2 C4_1 C -0.1438105236 0.8338247359 -0.4017301236 C3 -0.0094750000 2 C6_1 C -0.1538860631 0.8822736431 -0.2446327322 C3 -0.1201610000 2 C3_1 C -0.1587956484 0.6817828988 -0.4155162393 C3 -0.3694294000 2 H4_1 H -0.1342363638 0.8673703207 -0.4591555220 H 0.1201610000 0 C7_1 C -0.1687649895 0.7343524245 -0.2566781273 C3 -0.1393062000 2 H6_1 H -0.1520510925 0.9553664755 -0.1772686849 H 0.1201610000 0 N1_1 N -0.1599817021 0.5751813647 -0.5051524044 N 0.6580224000 2 C2_1 C -0.1719074032 0.6322202189 -0.3421923211 C3 0.4659746000 2 H7_1 H -0.1779020165 0.6901142430 -0.1977721335 H 0.1201610000 0 O0_1 O -0.1728440271 0.4198372120 -0.5211742545 O1 -0.3770620000 2 O1_1 O -0.1482024681 0.6336360722 -0.5658582734 O1 -0.3770620000 2 N0_1 N -0.1865908554 0.4913039425 -0.3570894700 N -0.5066723000 2 C8_1 C -0.2013071630 0.4441570773 -0.3020071562 C3 0.4517458000 2 H0_1 H -0.1862172918 0.4229590571 -0.4237248957 H 0.3325750000 0 S0_1 S -0.2061845349 0.5627019238 -0.1910434636 S2 -0.0456008000 3 C9_1 C -0.2150613829 0.2945596856 -0.3323683833 C3 -0.4854364000 2 C11_1 C -0.2264687777 0.4223756087 -0.1848378767 C3 0.0995224000 2 C0_1 C -0.2144027604 0.1620796474 -0.4195017125 C2 0.5043514000 1 C10_1 C -0.2292334129 0.2863848500 -0.2647787539 C3 -0.1193350000 2 C1_1 C -0.2382324684 0.4529860824 -0.0998745695 C4 -0.1639421000 3 N2_1 N -0.2134880102 0.0481074465 -0.4918985034 N -0.4826460000 1 H8_1 H -0.2410206200 0.1777830467 -0.2753239207 H 0.1201610000 0 H1_1 H -0.2407663805 0.7237802040 -0.0807907910 H 0.0677642000 0 H2_1 H -0.2499494390 0.3277838046 -0.1077109554 H 0.0677642000 0 H3_1 H -0.2332313256 0.3281185995 -0.0445067656 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_143 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.7414712697 _cell_length_b 3.9390707782 _cell_length_c 39.3583053525 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1888829862 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4143173402 1.3715392668 -0.5702208097 S2 -0.0456008000 3 C8_0 C 0.4661970948 1.4950586107 -0.5821020630 C3 0.4517458000 2 C11_0 C 0.4199106980 1.5264858472 -0.5291732570 C3 0.0995224000 2 N0_0 N 0.4867460508 1.4382111485 -0.6127008509 N -0.5066723000 2 C9_0 C 0.4867176705 1.6596498392 -0.5550209045 C3 -0.4854364000 2 C1_0 C 0.3842049237 1.4864900570 -0.5035086267 C4 -0.1639421000 3 C10_0 C 0.4598375026 1.6731409422 -0.5251560042 C3 -0.1193350000 2 C2_0 C 0.4735403277 1.2806538907 -0.6417783544 C3 0.4659746000 2 H0_0 H 0.5190626189 1.5137034345 -0.6147516708 H 0.3325750000 0 C0_0 C 0.5287681504 1.7993384649 -0.5580609867 C2 0.5043514000 1 H1_0 H 0.3533275728 1.5879621706 -0.5128427041 H 0.0677642000 0 H2_0 H 0.3930022563 1.6196917519 -0.4801228339 H 0.0677642000 0 H3_0 H 0.3791189879 1.2179513007 -0.4970981088 H 0.0677642000 0 H8_0 H 0.4698029687 1.7887713195 -0.5014336922 H 0.1201610000 0 C3_0 C 0.5036612649 1.2392834762 -0.6696834587 C3 -0.3694294000 2 C7_0 C 0.4309800399 1.1535331668 -0.6463347560 C3 -0.1393062000 2 N2_0 N 0.5634032480 1.9203650889 -0.5613339396 N -0.4826460000 1 N1_0 N 0.5471744179 1.3691542082 -0.6691777230 N 0.6580224000 2 C4_0 C 0.4910281934 1.0733297311 -0.6995948806 C3 -0.0094750000 2 C6_0 C 0.4192668465 0.9901989631 -0.6759483204 C3 -0.1201610000 2 H7_0 H 0.4063366628 1.1850527150 -0.6264862643 H 0.1201610000 0 O0_0 O 0.5710111048 1.3365621589 -0.6949679304 O1 -0.3770620000 2 O1_0 O 0.5606830624 1.5195324964 -0.6429052252 O1 -0.3770620000 2 C5_0 C 0.4494158763 0.9473679241 -0.7028363489 C3 -0.1201610000 2 H4_0 H 0.5153437580 1.0480646515 -0.7197784749 H 0.1201610000 0 H6_0 H 0.3862370099 0.8927086599 -0.6781725855 H 0.1201610000 0 H5_0 H 0.4401450203 0.8143573923 -0.7258686139 H 0.1201610000 0 O0_1 O 0.3225405376 0.9945639811 -0.5511813199 O1 -0.3770620000 2 N1_1 N 0.3015718382 0.9896740436 -0.5781696145 N 0.6580224000 2 O1_1 O 0.3172516876 1.1120323615 -0.6054783251 O1 -0.3770620000 2 C3_1 C 0.2585661603 0.8489574949 -0.5779652984 C3 -0.3694294000 2 C2_1 C 0.2296018260 0.8859059502 -0.6060199207 C3 0.4659746000 2 C4_1 C 0.2449065507 0.6848078285 -0.5479506382 C3 -0.0094750000 2 N0_1 N 0.2437776025 1.0415941260 -0.6351883895 N -0.5066723000 2 C7_1 C 0.1869014714 0.7583967646 -0.6013494761 C3 -0.1393062000 2 C5_1 C 0.2031922765 0.5587593397 -0.5445829809 C3 -0.1201610000 2 H4_1 H 0.2684296538 0.6601655410 -0.5277093425 H 0.1201610000 0 C8_1 C 0.2230128964 1.1319682066 -0.6644632428 C3 0.4517458000 2 H0_1 H 0.2764888820 1.1050805181 -0.6337328981 H 0.3325750000 0 C6_1 C 0.1739975006 0.5990550289 -0.5715211624 C3 -0.1201610000 2 H7_1 H 0.1633154360 0.7830224105 -0.6215322698 H 0.1201610000 0 H5_1 H 0.1931428065 0.4297118671 -0.5212943581 H 0.1201610000 0 S0_1 S 0.1689106147 1.0721015928 -0.6741167978 S2 -0.0456008000 3 C9_1 C 0.2447655092 1.2968308127 -0.6914125529 C3 -0.4854364000 2 H6_1 H 0.1406559355 0.5055710439 -0.5692280826 H 0.1201610000 0 C11_1 C 0.1749387487 1.2576946492 -0.7140212256 C3 0.0995224000 2 C0_1 C 0.2887354644 1.3953808425 -0.6896901600 C2 0.5043514000 1 C10_1 C 0.2168155650 1.3651898454 -0.7192587582 C3 -0.1193350000 2 C1_1 C 0.1373640471 1.2919185613 -0.7372471062 C4 -0.1639421000 3 N2_1 N 0.3251095936 1.4801977845 -0.6873351867 N -0.4826460000 1 H8_1 H 0.2275454402 1.4956928449 -0.7422364762 H 0.1201610000 0 H1_1 H 0.1474658973 1.4407538044 -0.7595534242 H 0.0677642000 0 H2_1 H 0.1259297680 1.0439784175 -0.7462480190 H 0.0677642000 0 H3_1 H 0.1098212675 1.4190270704 -0.7245493579 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_144 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 49.8918821214 _cell_length_b 3.9117354055 _cell_length_c 30.6788177643 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.4714332474 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5749013041 -0.4085675218 0.4925954854 S2 -0.0456008000 3 C8_0 C -0.5847544983 -0.4691107848 0.5567399707 C3 0.4517458000 2 C11_0 C -0.5349896802 -0.5888057016 0.4587379394 C3 0.0995224000 2 N0_0 N -0.6140851489 -0.3801963291 0.6067836775 N -0.5066723000 2 C9_0 C -0.5577515926 -0.6296005143 0.5515540916 C3 -0.4854364000 2 C1_0 C -0.5116518340 -0.6242242340 0.3978256840 C4 -0.1639421000 3 C10_0 C -0.5297724690 -0.6925284705 0.4955586669 C3 -0.1193350000 2 C2_0 C -0.6431367546 -0.2256185546 0.6214954211 C3 0.4659746000 2 H0_0 H -0.6155471606 -0.4395962594 0.6411692871 H 0.3325750000 0 C0_0 C -0.5591087645 -0.7329695280 0.5968894978 C2 0.5043514000 1 H1_0 H -0.4893240178 -0.7698876852 0.3859704686 H 0.0677642000 0 H2_0 H -0.5030109195 -0.3754102357 0.3770446473 H 0.0677642000 0 H3_0 H -0.5240040222 -0.7583480755 0.3829251825 H 0.0677642000 0 H8_0 H -0.5064409981 -0.8138874069 0.4828930455 H 0.1201610000 0 C3_0 C -0.6709324075 -0.1801387975 0.6785833702 C3 -0.3694294000 2 C7_0 C -0.6478546859 -0.1060954373 0.5830740650 C3 -0.1393062000 2 N2_0 N -0.5604967820 -0.8279998297 0.6344471879 N -0.4826460000 1 N1_0 N -0.6703055388 -0.3033418171 0.7219711077 N 0.6580224000 2 C4_0 C -0.7009680573 -0.0210407270 0.6945620137 C3 -0.0094750000 2 C6_0 C -0.6776161464 0.0491988368 0.5996271589 C3 -0.1201610000 2 H7_0 H -0.6278256193 -0.1343150101 0.5392307926 H 0.1201610000 0 O0_0 O -0.6433870531 -0.4346912668 0.7103001034 O1 -0.3770620000 2 O1_0 O -0.6964605826 -0.2832873223 0.7704902704 O1 -0.3770620000 2 C5_0 C -0.7044938097 0.0937588633 0.6557620772 C3 -0.1201610000 2 H4_0 H -0.7211061849 0.0085377687 0.7383669295 H 0.1201610000 0 H6_0 H -0.6800162289 0.1356778360 0.5683246234 H 0.1201610000 0 H5_0 H -0.7278342194 0.2171929469 0.6685880525 H 0.1201610000 0 O0_1 O -0.5524703090 -0.2091128897 0.3703892773 O1 -0.3770620000 2 N1_1 N -0.5792688590 -0.2312137961 0.3756062211 N 0.6580224000 2 O1_1 O -0.6067177076 -0.1078114215 0.4172120276 O1 -0.3770620000 2 C3_1 C -0.5786412694 -0.3938616867 0.3332517799 C3 -0.3694294000 2 C2_1 C -0.6070429648 -0.3919412413 0.3323063281 C3 0.4659746000 2 C4_1 C -0.5480307516 -0.5484645843 0.2906401804 C3 -0.0094750000 2 N0_1 N -0.6368363997 -0.2481591069 0.3749336108 N -0.5066723000 2 C7_1 C -0.6021311582 -0.5407612316 0.2858918745 C3 -0.1393062000 2 C5_1 C -0.5445129219 -0.6997266647 0.2467598067 C3 -0.1201610000 2 H4_1 H -0.5275663334 -0.5446453598 0.2940197791 H 0.1201610000 0 C8_1 C -0.6673930287 -0.2090803605 0.3847915754 C3 0.4517458000 2 H0_1 H -0.6352202085 -0.1595506405 0.4051720367 H 0.3325750000 0 C6_1 C -0.5717822032 -0.6913490152 0.2443340495 C3 -0.1201610000 2 H7_1 H -0.6224156142 -0.5391076394 0.2820686364 H 0.1201610000 0 H5_1 H -0.5209309317 -0.8252242206 0.2145219483 H 0.1201610000 0 S0_1 S -0.6781435547 -0.3361550946 0.3434025832 S2 -0.0456008000 3 C9_1 C -0.6951858093 -0.0557127375 0.4329741002 C3 -0.4854364000 2 H6_1 H -0.5693530662 -0.8064200335 0.2096913825 H 0.1201610000 0 C11_1 C -0.7196149728 -0.1965163624 0.3901541880 C3 0.0995224000 2 C0_1 C -0.6929318223 0.0870463760 0.4727592683 C2 0.5043514000 1 C10_1 C -0.7246329314 -0.0534379461 0.4352709781 C3 -0.1193350000 2 C1_1 C -0.7446317490 -0.2456266246 0.3792031809 C4 -0.1639421000 3 N2_1 N -0.6902396970 0.2127225978 0.5045938511 N -0.4826460000 1 H8_1 H -0.7488324312 0.0510192195 0.4693327689 H 0.1201610000 0 H1_1 H -0.7351088680 -0.1466178478 0.3386041395 H 0.0677642000 0 H2_1 H -0.7503930672 -0.5177208779 0.3802928001 H 0.0677642000 0 H3_1 H -0.7682593256 -0.1145884068 0.4110772800 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_145 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9326535038 _cell_length_b 7.2468053916 _cell_length_c 82.1119028650 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.1013317167 0.2353314597 0.9199089282 S2 -0.0456008000 3 C8_0 C 0.9509471736 0.4523143489 0.9247883128 C3 0.4517458000 2 C11_0 C 0.9717482053 0.2545847992 0.8997372114 C3 0.0995224000 2 N0_0 N 0.9740427006 0.5412248090 0.9394697364 N -0.5066723000 2 C9_0 C 0.7971053264 0.5344735898 0.9111598697 C3 -0.4854364000 2 C1_0 C 1.0382140732 0.1038501341 0.8878184663 C4 -0.1639421000 3 C10_0 C 0.8138056260 0.4200379595 0.8970452248 C3 -0.1193350000 2 C2_0 C 1.1109524322 0.4907244950 0.9541215118 C3 0.4659746000 2 H0_0 H 0.8761159312 0.6742161890 0.9399768861 H 0.3325750000 0 C0_0 C 0.6352571138 0.7073825174 0.9119137951 C2 0.5043514000 1 H1_0 H 1.3115528322 0.0863410975 0.8855506513 H 0.0677642000 0 H2_0 H 0.9125870241 0.1358064056 0.8762141803 H 0.0677642000 0 H3_0 H 0.9418347247 -0.0289550655 0.8922541385 H 0.0677642000 0 H8_0 H 0.7077377666 0.4593675558 0.8853170135 H 0.1201610000 0 C3_0 C 1.1011948186 0.6170083921 0.9675936772 C3 -0.3694294000 2 C7_0 C 1.2651561834 0.3174916120 0.9569567309 C3 -0.1393062000 2 N2_0 N 0.4957836395 0.8498802292 0.9128888722 N -0.4826460000 1 N1_0 N 0.9417302397 0.7947023655 0.9666359072 N 0.6580224000 2 C4_0 C 1.2421459146 0.5684376627 0.9827233534 C3 -0.0094750000 2 C6_0 C 1.4040599899 0.2727531664 0.9719418622 C3 -0.1201610000 2 H7_0 H 1.2766526652 0.2151679908 0.9472888104 H 0.1201610000 0 O0_0 O 0.8114573478 0.8477811340 0.9533007571 O1 -0.3770620000 2 O1_0 O 0.9296995268 0.8939667309 0.9790418171 O1 -0.3770620000 2 C5_0 C 1.3938860073 0.3985528045 0.9849611603 C3 -0.1201610000 2 H4_0 H 1.2290067452 0.6679236941 0.9926046243 H 0.1201610000 0 H6_0 H 1.5247388961 0.1384141903 0.9734729620 H 0.1201610000 0 H5_0 H 1.5046615444 0.3640988096 0.9967216758 H 0.1201610000 0 H8_1 H 1.2079952617 0.4043973442 0.8664652727 H 0.1201610000 0 C10_1 C 1.3104739859 0.4449858730 0.8546974097 C3 -0.1193350000 2 C9_1 C 1.2898238962 0.3318944845 0.8405080330 C3 -0.4854364000 2 C11_1 C 1.4670654863 0.6108377605 0.8520251222 C3 0.0995224000 2 C0_1 C 1.1283586937 0.1588565976 0.8397750265 C2 0.5043514000 1 C8_1 C 1.4384937419 0.4156901794 0.8268271916 C3 0.4517458000 2 S0_1 S 1.5906762951 0.6320810286 0.8317871381 S2 -0.0456008000 3 C1_1 C 1.5358383758 0.7608172129 0.8639888412 C4 -0.1639421000 3 N2_1 N 0.9892761063 0.0161985664 0.8388634593 N -0.4826460000 1 N0_1 N 1.4533153866 0.3295701124 0.8119902058 N -0.5066723000 2 H1_1 H 1.4394528583 0.8939631090 0.8596273475 H 0.0677642000 0 H2_1 H 1.8095455199 0.7779010841 0.8661806969 H 0.0677642000 0 H3_1 H 1.4115783827 0.7285060206 0.8756189617 H 0.0677642000 0 C2_1 C 1.5809856001 0.3835151964 0.7972310619 C3 0.4659746000 2 H0_1 H 1.3495394048 0.1980105991 0.8113251234 H 0.3325750000 0 C3_1 C 1.5568128249 0.2620002513 0.7834633606 C3 -0.3694294000 2 C7_1 C 1.7395239080 0.5559743716 0.7945844391 C3 -0.1393062000 2 N1_1 N 1.4004397192 0.0833267679 0.7843516764 N 0.6580224000 2 C4_1 C 1.6805517198 0.3163744140 0.7681316329 C3 -0.0094750000 2 C6_1 C 1.8641904335 0.6056484956 0.7794375166 C3 -0.1201610000 2 H7_1 H 1.7660386373 0.6538701292 0.8045361682 H 0.1201610000 0 O0_1 O 1.2711659333 0.0290487165 0.7976756504 O1 -0.3770620000 2 O1_1 O 1.3916144060 -0.0156580309 0.7719255742 O1 -0.3770620000 2 C5_1 C 1.8338678039 0.4860881955 0.7660453372 C3 -0.1201610000 2 H4_1 H 1.6482290356 0.2213416199 0.7580016837 H 0.1201610000 0 H6_1 H 1.9883320839 0.7392423543 0.7780567087 H 0.1201610000 0 H5_1 H 1.9268054012 0.5256364970 0.7540640827 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_146 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.6859660161 _cell_length_b 3.9027780179 _cell_length_c 39.8604265263 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.5519002213 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7220257917 -0.3416774557 0.4112052471 S2 -0.0456008000 3 C8_0 C -0.7776324261 -0.2542255444 0.4010007107 C3 0.4517458000 2 C11_0 C -0.7196444514 -0.1771441457 0.4520025549 C3 0.0995224000 2 N0_0 N -0.8043793804 -0.3234934639 0.3710631892 N -0.5066723000 2 C9_0 C -0.7933799161 -0.0947771175 0.4284248754 C3 -0.4854364000 2 C1_0 C -0.6775488911 -0.1738466361 0.4760797888 C4 -0.1639421000 3 C10_0 C -0.7599284594 -0.0555577029 0.4571205200 C3 -0.1193350000 2 C2_0 C -0.7964571929 -0.4773854185 0.3416842735 C3 0.4659746000 2 H0_0 H -0.8370301822 -0.2468259608 0.3692746576 H 0.3325750000 0 C0_0 C -0.8369419037 0.0232837935 0.4269290897 C2 0.5043514000 1 H1_0 H -0.6519205989 -0.0306858728 0.4655308526 H 0.0677642000 0 H2_0 H -0.6646693409 -0.4332776241 0.4817843143 H 0.0677642000 0 H3_0 H -0.6830137214 -0.0525937924 0.4999548729 H 0.0677642000 0 H8_0 H -0.7659879950 0.0609955779 0.4807631774 H 0.1201610000 0 C3_0 C -0.8312370027 -0.5057346470 0.3134256211 C3 -0.3694294000 2 C7_0 C -0.7550861667 -0.6147347256 0.3372456761 C3 -0.1393062000 2 N2_0 N -0.8730253131 0.1269575596 0.4253699467 N -0.4826460000 1 N1_0 N -0.8748991043 -0.3769969703 0.3141799744 N 0.6580224000 2 C4_0 C -0.8234822472 -0.6570194553 0.2828941317 C3 -0.0094750000 2 C6_0 C -0.7483674641 -0.7678999486 0.3071085437 C3 -0.1201610000 2 H7_0 H -0.7274871911 -0.6033027695 0.3577508562 H 0.1201610000 0 O0_0 O -0.8838265330 -0.2310434927 0.3407404296 O1 -0.3770620000 2 O1_0 O -0.9033335288 -0.4089504051 0.2885402832 O1 -0.3770620000 2 C5_0 C -0.7825640232 -0.7875477353 0.2794984935 C3 -0.1201610000 2 H4_0 H -0.8505770849 -0.6676444779 0.2620086670 H 0.1201610000 0 H6_0 H -0.7159908428 -0.8742655476 0.3051879185 H 0.1201610000 0 H5_0 H -0.7773203677 -0.9051468375 0.2556676585 H 0.1201610000 0 N2_1 N -0.6224906272 -0.6252493367 0.4268836819 N -0.4826460000 1 C0_1 C -0.5864288033 -0.7293130755 0.4283886391 C2 0.5043514000 1 C9_1 C -0.5429349606 -0.8478761251 0.4295932873 C3 -0.4854364000 2 C8_1 C -0.5278394132 -1.0126790312 0.4021861777 C3 0.4517458000 2 C10_1 C -0.5090000457 -0.8066607205 0.4579155766 C3 -0.1193350000 2 S0_1 S -0.4722116138 -1.1007004811 0.4118189716 S2 -0.0456008000 3 N0_1 N -0.5554589906 -1.0944513277 0.3730342565 N -0.5066723000 2 C11_1 C -0.4689540888 -0.9304085759 0.4524587078 C3 0.0995224000 2 H8_1 H -0.5145721541 -0.6874647790 0.4815515345 H 0.1201610000 0 C2_1 C -0.5484494693 -1.2609042003 0.3440756923 C3 0.4659746000 2 H0_1 H -0.5886186611 -1.0374341936 0.3724524643 H 0.3325750000 0 C1_1 C -0.4264650990 -0.9246068218 0.4760702305 C4 -0.1639421000 3 C3_1 C -0.5850792031 -1.3394691113 0.3184243107 C3 -0.3694294000 2 C7_1 C -0.5062926462 -1.3629835155 0.3376267158 C3 -0.1393062000 2 H1_1 H -0.4314116045 -0.7999564249 0.4999051389 H 0.0677642000 0 H2_1 H -0.4135146685 -1.1834666457 0.4819849651 H 0.0677642000 0 H3_1 H -0.4011059675 -0.7833976642 0.4650009092 H 0.0677642000 0 N1_1 N -0.6294633590 -1.2398913317 0.3210571991 N 0.6580224000 2 C4_1 C -0.5786174000 -1.5151518042 0.2887754305 C3 -0.0094750000 2 C6_1 C -0.5006414304 -1.5334996630 0.3081247752 C3 -0.1201610000 2 H7_1 H -0.4771893489 -1.3044747054 0.3557934580 H 0.1201610000 0 O0_1 O -0.6372479772 -1.0701661903 0.3466202672 O1 -0.3770620000 2 O1_1 O -0.6597098134 -1.3184489838 0.2978550872 O1 -0.3770620000 2 C5_1 C -0.5369472509 -1.6121650271 0.2834805124 C3 -0.1201610000 2 H4_1 H -0.6072584300 -1.5734918890 0.2701473552 H 0.1201610000 0 H6_1 H -0.4674214398 -1.6077114463 0.3044144163 H 0.1201610000 0 H5_1 H -0.5329398439 -1.7510522489 0.2604823968 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_147 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.5942466724 _cell_length_b 3.9197523307 _cell_length_c 41.9090131055 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.1301287976 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1020222968 0.2487977635 -0.4334940603 S2 -0.0456008000 3 C8_0 C 0.1586662919 0.3945452898 -0.4271483482 C3 0.4517458000 2 C11_0 C 0.1111769585 0.1228934134 -0.4723858227 C3 0.0995224000 2 N0_0 N 0.1773867128 0.5437618016 -0.3997045241 N -0.5066723000 2 C9_0 C 0.1840653745 0.3401723565 -0.4544679743 C3 -0.4854364000 2 C1_0 C 0.0714727546 -0.0255668658 -0.4923994858 C4 -0.1639421000 3 C10_0 C 0.1563432871 0.1863141843 -0.4800002091 C3 -0.1193350000 2 C2_0 C 0.1575763008 0.6347948146 -0.3718834874 C3 0.4659746000 2 H0_0 H 0.2120942031 0.6202448007 -0.3996882102 H 0.3325750000 0 C0_0 C 0.2311292382 0.4424054170 -0.4564609761 C2 0.5043514000 1 H1_0 H 0.0837167356 -0.1010088642 -0.5156838298 H 0.0677642000 0 H2_0 H 0.0427682729 0.1588851407 -0.4966456468 H 0.0677642000 0 H3_0 H 0.0564787560 -0.2493762700 -0.4809515429 H 0.0677642000 0 H8_0 H 0.1703976807 0.1251425320 -0.5029698108 H 0.1201610000 0 C3_0 C 0.1846527148 0.8166317534 -0.3475079994 C3 -0.3694294000 2 C7_0 C 0.1107228601 0.5594508676 -0.3652921757 C3 -0.1393062000 2 N2_0 N 0.2700200889 0.5331741176 -0.4577154192 N -0.4826460000 1 N1_0 N 0.2314769200 0.9284818827 -0.3515905617 N 0.6580224000 2 C4_0 C 0.1652239122 0.9052945717 -0.3185301782 C3 -0.0094750000 2 C6_0 C 0.0923379009 0.6507972116 -0.3366976729 C3 -0.1201610000 2 H7_0 H 0.0881206958 0.4220069530 -0.3825471565 H 0.1201610000 0 O0_0 O 0.2516142264 1.1136921417 -0.3307920529 O1 -0.3770620000 2 O1_0 O 0.2518325035 0.8414204743 -0.3764734573 O1 -0.3770620000 2 C5_0 C 0.1195480909 0.8231874634 -0.3128606408 C3 -0.1201610000 2 H4_0 H 0.1873857522 1.0459159567 -0.3012377096 H 0.1201610000 0 H6_0 H 0.0562601344 0.5839105409 -0.3324981354 H 0.1201610000 0 H5_0 H 0.1041429836 0.8981936098 -0.2907405938 H 0.1201610000 0 O1_1 O 0.0083169544 -0.1542039762 -0.4275396833 O1 -0.3770620000 2 N1_1 N -0.0142843297 -0.1164222585 -0.4031457027 N 0.6580224000 2 O0_1 O 0.0038381843 0.0270471019 -0.3782539049 O1 -0.3770620000 2 C3_1 C -0.0618048328 -0.2323226343 -0.4034802903 C3 -0.3694294000 2 C2_1 C -0.0915161074 -0.1759489989 -0.3774726212 C3 0.4659746000 2 C4_1 C -0.0790732236 -0.3959687318 -0.4316098932 C3 -0.0094750000 2 N0_1 N -0.0740710937 -0.0228821814 -0.3499836916 N -0.5066723000 2 C7_1 C -0.1384085502 -0.2874779834 -0.3819450147 C3 -0.1393062000 2 C5_1 C -0.1251363868 -0.4994615717 -0.4351198803 C3 -0.1201610000 2 H4_1 H -0.0546447253 -0.4348736849 -0.4502553024 H 0.1201610000 0 C8_1 C -0.0954390424 0.0797804679 -0.3230326937 C3 0.4517458000 2 H0_1 H -0.0386749905 0.0299060168 -0.3509996230 H 0.3325750000 0 C6_1 C -0.1547188429 -0.4431466735 -0.4099830900 C3 -0.1201610000 2 H7_1 H -0.1626712870 -0.2577953539 -0.3630448557 H 0.1201610000 0 H5_1 H -0.1389073082 -0.6247853635 -0.4568169090 H 0.1201610000 0 S0_1 S -0.1548681183 0.1100644246 -0.3184100829 S2 -0.0456008000 3 C9_1 C -0.0705521675 0.1972201470 -0.2953678583 C3 -0.4854364000 2 H6_1 H -0.1909909783 -0.5262280228 -0.4123293971 H 0.1201610000 0 C11_1 C -0.1470695663 0.2752905358 -0.2800514070 C3 0.0995224000 2 C0_1 C -0.0212409391 0.2068063944 -0.2927011077 C2 0.5043514000 1 C10_1 C -0.1004975593 0.3075249702 -0.2711875925 C3 -0.1193350000 2 C1_1 C -0.1888281025 0.3616705630 -0.2617508728 C4 -0.1639421000 3 N2_1 N 0.0197632387 0.2140954092 -0.2912660365 N -0.4826460000 1 H8_1 H -0.0869765841 0.4025180491 -0.2480929001 H 0.1201610000 0 H1_1 H -0.1774396303 0.4884510647 -0.2393098362 H 0.0677642000 0 H2_1 H -0.2128595396 0.5323282772 -0.2755180712 H 0.0677642000 0 H3_1 H -0.2090177474 0.1330510631 -0.2559015365 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_148 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3650991526 _cell_length_b 11.7998526474 _cell_length_c 15.0936905028 _cell_angle_alpha 113.7821854467 _cell_angle_beta 94.5339195794 _cell_angle_gamma 90.8997378048 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2098516255 0.3934280676 0.5394837598 S2 -0.0456008000 3 C8_0 C 0.3539733063 0.4666674895 0.6441871353 C3 0.4517458000 2 C11_0 C 0.2052883984 0.2537199812 0.5522719941 C3 0.0995224000 2 N0_0 N 0.4200225873 0.5878320473 0.6841899822 N -0.5066723000 2 C9_0 C 0.3956794740 0.3838162948 0.6875796478 C3 -0.4854364000 2 C1_0 C 0.0980268817 0.1434955453 0.4779338690 C4 -0.1639421000 3 C10_0 C 0.3108133232 0.2632281689 0.6340472173 C3 -0.1193350000 2 C2_0 C 0.4210199825 0.6770428088 0.6480295469 C3 0.4659746000 2 H0_0 H 0.4918677258 0.6188305865 0.7523509780 H 0.3325750000 0 C0_0 C 0.5104826432 0.4198581959 0.7745835363 C2 0.5043514000 1 H1_0 H -0.0376762696 0.1332125792 0.5001343282 H 0.0677642000 0 H2_0 H 0.1695907537 0.0587612473 0.4671806817 H 0.0677642000 0 H3_0 H 0.0782251591 0.1503839145 0.4074457936 H 0.0677642000 0 H8_0 H 0.3322695837 0.1863636430 0.6553088657 H 0.1201610000 0 C3_0 C 0.5159983933 0.7950172226 0.7033359669 C3 -0.3694294000 2 C7_0 C 0.3358651347 0.6587444406 0.5556246706 C3 -0.1393062000 2 N2_0 N 0.6043966875 0.4538028706 0.8477154234 N -0.4826460000 1 N1_0 N 0.6198922055 0.8222007798 0.7941869812 N 0.6580224000 2 C4_0 C 0.5159395996 0.8885552474 0.6678974696 C3 -0.0094750000 2 C6_0 C 0.3413077180 0.7511216257 0.5215005821 C3 -0.1201610000 2 H7_0 H 0.2668146453 0.5702277204 0.5084776090 H 0.1201610000 0 O0_0 O 0.6112870730 0.7466269496 0.8344468087 O1 -0.3770620000 2 O1_0 O 0.7185931744 0.9201443525 0.8328125774 O1 -0.3770620000 2 C5_0 C 0.4286741546 0.8677705398 0.5780470820 C3 -0.1201610000 2 H4_0 H 0.5884128474 0.9766199014 0.7126662097 H 0.1201610000 0 H6_0 H 0.2783148469 0.7319960973 0.4488916460 H 0.1201610000 0 H5_0 H 0.4312560238 0.9397309171 0.5502766610 H 0.1201610000 0 O0_1 O -0.1245772349 0.4694592117 0.6899262256 O1 -0.3770620000 2 N1_1 N -0.0613973906 0.5802263499 0.7361616898 N 0.6580224000 2 O1_1 O -0.0779638977 0.6583801056 0.7001935327 O1 -0.3770620000 2 C3_1 C 0.0328651477 0.6159779292 0.8310787153 C3 -0.3694294000 2 C2_1 C 0.0863563869 0.5277363938 0.8702094273 C3 0.4659746000 2 C4_1 C 0.0738208159 0.7435478582 0.8847214172 C3 -0.0094750000 2 N0_1 N 0.0376940112 0.4043492381 0.8194114279 N -0.5066723000 2 C7_1 C 0.1895387933 0.5746317812 0.9615734990 C3 -0.1393062000 2 C5_1 C 0.1701632341 0.7865575261 0.9753532803 C3 -0.1201610000 2 H4_1 H 0.0237791274 0.8066359426 0.8532076071 H 0.1201610000 0 C8_1 C 0.0838778894 0.3013495754 0.8347423002 C3 0.4517458000 2 H0_1 H -0.0493344927 0.3898769237 0.7581242644 H 0.3325750000 0 C6_1 C 0.2301148596 0.7004654732 1.0124484166 C3 -0.1201610000 2 H7_1 H 0.2356373963 0.5132286508 0.9955465987 H 0.1201610000 0 H5_1 H 0.1973172285 0.8856318939 1.0177650205 H 0.1201610000 0 S0_1 S 0.2553699567 0.2911728469 0.9158284443 S2 -0.0456008000 3 C9_1 C -0.0007185471 0.1834359472 0.7793760103 C3 -0.4854364000 2 H6_1 H 0.3076420563 0.7315757576 1.0834357592 H 0.1201610000 0 C11_1 C 0.2175317927 0.1315042535 0.8756853311 C3 0.0995224000 2 C0_1 C -0.1493854636 0.1635397493 0.7095332487 C2 0.5043514000 1 C10_1 C 0.0778705600 0.0881923614 0.8032824617 C3 -0.1193350000 2 C1_1 C 0.3277717695 0.0612725943 0.9216148673 C4 -0.1639421000 3 N2_1 N -0.2741176106 0.1459164555 0.6514512916 N -0.4826460000 1 H8_1 H 0.0278812534 -0.0084041132 0.7691093682 H 0.1201610000 0 H1_1 H 0.3108252889 0.0941729124 0.9996060736 H 0.0677642000 0 H2_1 H 0.4741249648 0.0694253579 0.9144050964 H 0.0677642000 0 H3_1 H 0.2842479782 -0.0373938572 0.8858690486 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_149 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.6905239626 _cell_length_b 3.9145675852 _cell_length_c 44.6409910496 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.6746170270 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1415656602 0.7214893306 -0.0890168784 S2 -0.0456008000 3 C8_0 C 0.2022291926 0.6336129934 -0.0992049092 C3 0.4517458000 2 C11_0 C 0.1186899488 0.5554313783 -0.0481521728 C3 0.0995224000 2 N0_0 N 0.2439737814 0.7035372318 -0.1291631485 N -0.5066723000 2 C9_0 C 0.2041919105 0.4727500711 -0.0717395607 C3 -0.4854364000 2 C1_0 C 0.0645591706 0.5505739541 -0.0240168614 C4 -0.1639421000 3 C10_0 C 0.1563793506 0.4338079735 -0.0430019724 C3 -0.1193350000 2 C2_0 C 0.2508100463 0.8597438961 -0.1585648515 C3 0.4659746000 2 H0_0 H 0.2775053655 0.6266105902 -0.1309431859 H 0.3325750000 0 C0_0 C 0.2483843145 0.3536249538 -0.0731766277 C2 0.5043514000 1 H1_0 H 0.0487263575 0.8088804404 -0.0182372510 H 0.0677642000 0 H2_0 H 0.0581048714 0.4292084789 -0.0000874700 H 0.0677642000 0 H3_0 H 0.0443026868 0.4077784150 -0.0346657977 H 0.0677642000 0 H8_0 H 0.1505918096 0.3173356119 -0.0192921401 H 0.1201610000 0 C3_0 C 0.2997460194 0.8908741050 -0.1867702677 C3 -0.3694294000 2 C7_0 C 0.2116752102 0.9968857197 -0.1630237006 C3 -0.1393062000 2 N2_0 N 0.2850916187 0.2488302677 -0.0746017904 N -0.4826460000 1 N1_0 N 0.3430503663 0.7632407098 -0.1859632456 N 0.6580224000 2 C4_0 C 0.3073098445 1.0443380116 -0.2173069266 C3 -0.0094750000 2 C6_0 C 0.2200729626 1.1525206631 -0.1931560602 C3 -0.1201610000 2 H7_0 H 0.1737985410 0.9830772312 -0.1425426927 H 0.1201610000 0 O0_0 O 0.3386183072 0.6149388460 -0.1593739881 O1 -0.3770620000 2 O1_0 O 0.3843624406 0.7984273547 -0.2115570098 O1 -0.3770620000 2 C5_0 C 0.2681058821 1.1745928720 -0.2207365025 C3 -0.1201610000 2 H4_0 H 0.3448658185 1.0566817331 -0.2381769416 H 0.1201610000 0 H6_0 H 0.1886737349 1.2588232272 -0.1950808333 H 0.1201610000 0 H5_0 H 0.2748113745 1.2936406124 -0.2445739120 H 0.1201610000 0 N2_1 N 0.0338618981 0.9974938827 -0.0731201804 N -0.4826460000 1 C0_1 C -0.0029388113 1.1016058488 -0.0715979540 C2 0.5043514000 1 C9_1 C -0.0470156937 1.2204931282 -0.0703511374 C3 -0.4854364000 2 C8_1 C -0.0483540128 1.3871578009 -0.0977691752 C3 0.4517458000 2 C10_1 C -0.0951229323 1.1792858109 -0.0419815132 C3 -0.1193350000 2 S0_1 S -0.1087361809 1.4764570781 -0.0881149168 S2 -0.0456008000 3 N0_1 N -0.0061603869 1.4698133321 -0.1269379455 N -0.5066723000 2 C11_1 C -0.1323735549 1.3039103260 -0.0474561486 C3 0.0995224000 2 H8_1 H -0.1014615709 1.0586364748 -0.0183254207 H 0.1201610000 0 C2_1 C 0.0012995519 1.6381403930 -0.1559056631 C3 0.4659746000 2 H0_1 H 0.0273002123 1.4126199558 -0.1275227264 H 0.3325750000 0 C1_1 C -0.1866602954 1.2967400029 -0.0238303588 C4 -0.1639421000 3 C3_1 C 0.0506945530 1.7197585348 -0.1814410550 C3 -0.3694294000 2 C7_1 C -0.0376242374 1.7390661229 -0.1624239045 C3 -0.1393062000 2 H1_1 H -0.2062815300 1.1526362311 -0.0348739152 H 0.0677642000 0 H2_1 H -0.2027482594 1.5543654768 -0.0181770185 H 0.0677642000 0 H3_1 H -0.1936182202 1.1757340186 0.0002224897 H 0.0677642000 0 N1_1 N 0.0937690416 1.6216687128 -0.1787040688 N 0.6580224000 2 C4_1 C 0.0590160600 1.8975237256 -0.2110550720 C3 -0.0094750000 2 C6_1 C -0.0285659394 1.9116176473 -0.1919011458 C3 -0.1201610000 2 H7_1 H -0.0757471612 1.6776132739 -0.1443514645 H 0.1201610000 0 O0_1 O 0.0887790825 1.4502456196 -0.1531495802 O1 -0.3770620000 2 O1_1 O 0.1355632744 1.7029801760 -0.2018007074 O1 -0.3770620000 2 C5_1 C 0.0200005970 1.9934340444 -0.2164246664 C3 -0.1201610000 2 H4_1 H 0.0969255631 1.9582209781 -0.2295893870 H 0.1201610000 0 H6_1 H -0.0599019115 1.9851417300 -0.1956709691 H 0.1201610000 0 H5_1 H 0.0274550125 2.1339549147 -0.2393806441 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_150 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.7552571643 _cell_length_b 4.1443956108 _cell_length_c 36.9359832497 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.7106312251 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6873785567 0.7191489298 0.4208840420 S2 -0.0456008000 3 C8_0 C -0.6429544630 0.5150614036 0.3794551331 C3 0.4517458000 2 C11_0 C -0.6638956982 0.7639466531 0.4503721276 C3 0.0995224000 2 N0_0 N -0.6432236319 0.4041670972 0.3441104230 N -0.5066723000 2 C9_0 C -0.6109661687 0.4832118882 0.3885793018 C3 -0.4854364000 2 C1_0 C -0.6880435531 0.9229469989 0.4937376640 C4 -0.1639421000 3 C10_0 C -0.6231560688 0.6288839305 0.4288630177 C3 -0.1193350000 2 C2_0 C -0.6135134410 0.4789041328 0.3014390280 C3 0.4659746000 2 H0_0 H -0.6695859004 0.2757059995 0.3492671336 H 0.3325750000 0 C0_0 C -0.5719653218 0.3090201421 0.3620222347 C2 0.5043514000 1 H1_0 H -0.6648377186 1.0120709935 0.5012800679 H 0.0677642000 0 H2_0 H -0.7099208059 0.7526591922 0.5194708536 H 0.0677642000 0 H3_0 H -0.7075902074 1.1281943430 0.4950308409 H 0.0677642000 0 H8_0 H -0.6026854854 0.6307704580 0.4417322422 H 0.1201610000 0 C3_0 C -0.6178071569 0.3620090762 0.2674828933 C3 -0.3694294000 2 C7_0 C -0.5775878061 0.6820352437 0.2889897748 C3 -0.1393062000 2 N2_0 N -0.5400450159 0.1593966934 0.3404329095 N -0.4826460000 1 N1_0 N -0.6523375716 0.1526553435 0.2755471185 N 0.6580224000 2 C4_0 C -0.5873537788 0.4469455777 0.2239891835 C3 -0.0094750000 2 C6_0 C -0.5482357143 0.7633415447 0.2461542413 C3 -0.1201610000 2 H7_0 H -0.5735464021 0.7812482194 0.3138193520 H 0.1201610000 0 O0_0 O -0.6799177126 0.0620581927 0.3139870017 O1 -0.3770620000 2 O1_0 O -0.6546725387 0.0596270664 0.2446837910 O1 -0.3770620000 2 C5_0 C -0.5526922675 0.6451270891 0.2131046842 C3 -0.1201610000 2 H4_0 H -0.5924543879 0.3490387934 0.1998010038 H 0.1201610000 0 H6_0 H -0.5214766657 0.9270258977 0.2375844974 H 0.1201610000 0 H5_0 H -0.5287994718 0.7115116659 0.1796554004 H 0.1201610000 0 O0_1 O -0.7517239347 0.2988911716 0.4039849879 O1 -0.3770620000 2 N1_1 N -0.7854348618 0.2389966971 0.4050411327 N 0.6580224000 2 O1_1 O -0.8153446138 0.0648765489 0.4347287095 O1 -0.3770620000 2 C3_1 C -0.7905993257 0.3656101458 0.3718802171 C3 -0.3694294000 2 C2_1 C -0.8282350081 0.3010033113 0.3706015590 C3 0.4659746000 2 C4_1 C -0.7561581252 0.5525733003 0.3396518863 C3 -0.0094750000 2 N0_1 N -0.8619314400 0.1232332776 0.4029972994 N -0.5066723000 2 C7_1 C -0.8281218846 0.4287551438 0.3350912558 C3 -0.1393062000 2 C5_1 C -0.7571646847 0.6745175496 0.3053965147 C3 -0.1201610000 2 H4_1 H -0.7287309840 0.6017078998 0.3423498032 H 0.1201610000 0 C8_1 C -0.9016046068 0.0368937812 0.4109940125 C3 0.4517458000 2 H0_1 H -0.8550364702 0.0514179094 0.4256032769 H 0.3325750000 0 C6_1 C -0.7934930627 0.6103346565 0.3033741963 C3 -0.1201610000 2 H7_1 H -0.8553042387 0.3846759036 0.3317725530 H 0.1201610000 0 H5_1 H -0.7299816492 0.8193611289 0.2808896746 H 0.1201610000 0 S0_1 S -0.9222881670 0.1255947644 0.3798990137 S2 -0.0456008000 3 C9_1 C -0.9323622162 -0.1406263277 0.4477214058 C3 -0.4854364000 2 H6_1 H -0.7952670400 0.7043119640 0.2768177119 H 0.1201610000 0 C11_1 C -0.9716045523 -0.0667406083 0.4154134180 C3 0.0995224000 2 C0_1 C -0.9240065547 -0.2596461413 0.4782223338 C2 0.5043514000 1 C10_1 C -0.9717895088 -0.1945499778 0.4495999656 C3 -0.1193350000 2 C1_1 C -1.0061717598 -0.0835976053 0.4060446758 C4 -0.1639421000 3 N2_1 N -0.9165945895 -0.3642749181 0.5030159092 N -0.4826460000 1 H8_1 H -0.9994129605 -0.3272311270 0.4754570563 H 0.1201610000 0 H1_1 H -1.0172569692 0.1573368917 0.4036780186 H 0.0677642000 0 H2_1 H -0.9952013422 -0.2110463749 0.3755896356 H 0.0677642000 0 H3_1 H -1.0343904232 -0.2136532122 0.4323792153 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_151 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.6035688337 _cell_length_b 8.4831432579 _cell_length_c 20.3820693674 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.9351425327 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0779669004 0.5335293061 0.3243012093 S2 -0.0456008000 3 C8_0 C -0.1127670231 0.3427344710 0.3431698120 C3 0.4517458000 2 C11_0 C -0.0726122910 0.5891832181 0.4061758103 C3 0.0995224000 2 N0_0 N -0.1218910878 0.2197485690 0.2995801673 N -0.5066723000 2 C9_0 C -0.1218802771 0.3253496349 0.4113228039 C3 -0.4854364000 2 C1_0 C -0.0450013306 0.7530113044 0.4248830685 C4 -0.1639421000 3 C10_0 C -0.0981823109 0.4663692985 0.4461706721 C3 -0.1193350000 2 C2_0 C -0.1381158550 0.2192298246 0.2331282786 C3 0.4659746000 2 H0_0 H -0.1149430452 0.1067703983 0.3179188968 H 0.3325750000 0 C0_0 C -0.1534723036 0.1857078459 0.4421538064 C2 0.5043514000 1 H1_0 H -0.1029522053 0.8377627935 0.4123556175 H 0.0677642000 0 H2_0 H 0.0225828609 0.7909951939 0.3999731380 H 0.0677642000 0 H3_0 H -0.0332922955 0.7593947757 0.4780409367 H 0.0677642000 0 H8_0 H -0.1018247868 0.4755178134 0.4992836151 H 0.1201610000 0 C3_0 C -0.1400094229 0.0739559869 0.1969323943 C3 -0.3694294000 2 C7_0 C -0.1552562871 0.3586972987 0.1970342807 C3 -0.1393062000 2 N2_0 N -0.1808630068 0.0709561423 0.4684701743 N -0.4826460000 1 N1_0 N -0.1257621910 -0.0767285428 0.2274673661 N 0.6580224000 2 C4_0 C -0.1575263415 0.0734728138 0.1289398978 C3 -0.0094750000 2 C6_0 C -0.1720299001 0.3553134778 0.1300905214 C3 -0.1201610000 2 H7_0 H -0.1569539554 0.4719475930 0.2220922921 H 0.1201610000 0 O0_0 O -0.1043864090 -0.0822405215 0.2879762796 O1 -0.3770620000 2 O1_0 O -0.1347868744 -0.1992772949 0.1942940992 O1 -0.3770620000 2 C5_0 C -0.1728696743 0.2125335288 0.0953314681 C3 -0.1201610000 2 H4_0 H -0.1597118456 -0.0389791443 0.1034553642 H 0.1201610000 0 H6_0 H -0.1866463319 0.4656306599 0.1045384483 H 0.1201610000 0 H5_0 H -0.1868383746 0.2089801588 0.0428057946 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_152 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.1423919696 _cell_length_b 16.8420186788 _cell_length_c 14.5628569839 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.3771471384 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8483502289 0.5681720686 0.0892027974 S2 -0.0456008000 3 C8_0 C -1.0831159106 0.6439537238 0.1349004625 C3 0.4517458000 2 C11_0 C -1.0735843137 0.4957158751 0.1571193158 C3 0.0995224000 2 N0_0 N -1.0486322299 0.7234172638 0.1153044855 N -0.5066723000 2 C9_0 C -1.3293927437 0.6127446730 0.1999116601 C3 -0.4854364000 2 C1_0 C -0.9854175589 0.4109213967 0.1504075888 C4 -0.1639421000 3 C10_0 C -1.3196608832 0.5287699973 0.2119439683 C3 -0.1193350000 2 C2_0 C -0.8294166904 0.7675195656 0.0595673186 C3 0.4659746000 2 H0_0 H -1.2140291154 0.7597569824 0.1523287179 H 0.3325750000 0 C0_0 C -1.5562187495 0.6623758760 0.2462433104 C2 0.5043514000 1 H1_0 H -0.8012754241 0.4025799318 0.1717473774 H 0.0677642000 0 H2_0 H -0.9372965758 0.3879231487 0.0757888994 H 0.0677642000 0 H3_0 H -1.1527740872 0.3744689660 0.1986117504 H 0.0677642000 0 H8_0 H -1.4904298199 0.4949202297 0.2610228999 H 0.1201610000 0 C3_0 C -0.8508069566 0.8524499442 0.0582684330 C3 -0.3694294000 2 C7_0 C -0.5759271385 0.7341094560 0.0010829180 C3 -0.1393062000 2 N2_0 N -1.7373119988 0.7069458955 0.2813677475 N -0.4826460000 1 N1_0 N -1.0910420582 0.8945882979 0.1166666564 N 0.6580224000 2 C4_0 C -0.6303755283 0.8987911011 -0.0003631204 C3 -0.0094750000 2 C6_0 C -0.3596048981 0.7810515844 -0.0545717096 C3 -0.1201610000 2 H7_0 H -0.5497192145 0.6700019889 -0.0010565638 H 0.1201610000 0 O0_0 O -1.0907044180 0.9686892947 0.1162638691 O1 -0.3770620000 2 O1_0 O -1.3010890358 0.8560516843 0.1690010926 O1 -0.3770620000 2 C5_0 C -0.3850858002 0.8640656083 -0.0559915903 C3 -0.1201610000 2 H4_0 H -0.6636128830 0.9624183658 -0.0010142862 H 0.1201610000 0 H6_0 H -0.1666206614 0.7538182787 -0.0995107880 H 0.1201610000 0 H5_0 H -0.2145637207 0.9003299397 -0.1010649666 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_153 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.2922298891 _cell_length_b 5.4115468376 _cell_length_c 15.6747929989 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.8037667448 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1577132683 1.0999030782 -0.2145833017 S2 -0.0456008000 3 C8_0 C 0.1503303121 1.0771685335 -0.3263293785 C3 0.4517458000 2 C11_0 C 0.1954648617 0.8437489496 -0.1977261007 C3 0.0995224000 2 N0_0 N 0.1231044136 1.2272130102 -0.3868960180 N -0.5066723000 2 C9_0 C 0.1770633304 0.8770706255 -0.3490970741 C3 -0.4854364000 2 C1_0 C 0.2153738514 0.7555640891 -0.1082059070 C4 -0.1639421000 3 C10_0 C 0.2023496719 0.7469757239 -0.2751429945 C3 -0.1193350000 2 C2_0 C 0.0926386523 1.4189731883 -0.3787343966 C3 0.4659746000 2 H0_0 H 0.1233351169 1.1890240539 -0.4516182351 H 0.3325750000 0 C0_0 C 0.1776298957 0.8119214676 -0.4358131129 C2 0.5043514000 1 H1_0 H 0.1867183264 0.6917876681 -0.0749452279 H 0.0677642000 0 H2_0 H 0.2354946752 0.9014819018 -0.0682354492 H 0.0677642000 0 H3_0 H 0.2394484706 0.5988033912 -0.1118125018 H 0.0677642000 0 H8_0 H 0.2248521472 0.5862320833 -0.2797724624 H 0.1201610000 0 C3_0 C 0.0693409902 1.5519886458 -0.4541258988 C3 -0.3694294000 2 C7_0 C 0.0830721653 1.4998372940 -0.2979453454 C3 -0.1393062000 2 N2_0 N 0.1775794899 0.7594386782 -0.5083734004 N -0.4826460000 1 N1_0 N 0.0744808690 1.4873327009 -0.5408998523 N 0.6580224000 2 C4_0 C 0.0400974844 1.7571517124 -0.4460733398 C3 -0.0094750000 2 C6_0 C 0.0539967414 1.7020129460 -0.2916763279 C3 -0.1201610000 2 H7_0 H 0.0983466197 1.4038791921 -0.2382597539 H 0.1201610000 0 O0_0 O 0.0556489013 1.6205397818 -0.6027814883 O1 -0.3770620000 2 O1_0 O 0.0976098028 1.2935231089 -0.5527812521 O1 -0.3770620000 2 C5_0 C 0.0322465117 1.8339932762 -0.3658808427 C3 -0.1201610000 2 H4_0 H 0.0243353912 1.8516295869 -0.5057497148 H 0.1201610000 0 H6_0 H 0.0485385974 1.7558573787 -0.2272758823 H 0.1201610000 0 H5_0 H 0.0095558927 1.9939255426 -0.3604103889 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_154 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8967555403 _cell_length_b 7.8177779257 _cell_length_c 39.0895212173 _cell_angle_alpha 87.8558528199 _cell_angle_beta 87.8773266125 _cell_angle_gamma 81.4061491303 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1928158688 0.0302394689 0.3388540633 S2 -0.0456008000 3 C8_0 C 0.0491898897 0.2426727069 0.3491195522 C3 0.4517458000 2 C11_0 C 0.0272909726 0.0594580687 0.2979782282 C3 0.0995224000 2 N0_0 N 0.0951689930 0.3206557694 0.3791046783 N -0.5066723000 2 C9_0 C -0.1283790603 0.3318473498 0.3216419114 C3 -0.4854364000 2 C1_0 C 0.0637387508 -0.0861582014 0.2739284261 C4 -0.1639421000 3 C10_0 C -0.1353678545 0.2254601719 0.2928609680 C3 -0.1193350000 2 C2_0 C 0.2646322836 0.2605700862 0.4082326531 C3 0.4659746000 2 H0_0 H -0.0120213012 0.4498805196 0.3809846808 H 0.3325750000 0 C0_0 C -0.2897995902 0.5050002880 0.3230208903 C2 0.5043514000 1 H1_0 H -0.0531711322 -0.1957323068 0.2851161211 H 0.0677642000 0 H2_0 H 0.3368895955 -0.1350663541 0.2676094938 H 0.0677642000 0 H3_0 H -0.0660543296 -0.0419068760 0.2500514315 H 0.0677642000 0 H8_0 H -0.2592512416 0.2724994480 0.2691592707 H 0.1201610000 0 C3_0 C 0.2733346151 0.3736643164 0.4361898574 C3 -0.3694294000 2 C7_0 C 0.4369319837 0.0892142791 0.4126634802 C3 -0.1393062000 2 N2_0 N -0.4293693687 0.6482741021 0.3243267546 N -0.4826460000 1 N1_0 N 0.1061843969 0.5502582217 0.4355090551 N 0.6580224000 2 C4_0 C 0.4449420174 0.3136059086 0.4662608811 C3 -0.0094750000 2 C6_0 C 0.6079218171 0.0332986056 0.4423915631 C3 -0.1201610000 2 H7_0 H 0.4384931280 -0.0029038172 0.3924942110 H 0.1201610000 0 O0_0 O 0.1281282514 0.6416706200 0.4606133981 O1 -0.3770620000 2 O1_0 O -0.0631840414 0.6103072650 0.4095067983 O1 -0.3770620000 2 C5_0 C 0.6129307392 0.1458151641 0.4694896888 C3 -0.1201610000 2 H4_0 H 0.4398577406 0.4019905798 0.4870717658 H 0.1201610000 0 H6_0 H 0.7390410619 -0.0998550445 0.4444463223 H 0.1201610000 0 H5_0 H 0.7462112003 0.1028585698 0.4929395372 H 0.1201610000 0 H8_1 H 0.3942390256 0.1861272550 0.2315226553 H 0.1201610000 0 C10_1 C 0.2701101302 0.2321733398 0.2077787485 C3 -0.1193350000 2 C9_1 C 0.2638877582 0.1249428920 0.1791309677 C3 -0.4854364000 2 C11_1 C 0.1065460993 0.3978600974 0.2024758059 C3 0.0995224000 2 C0_1 C 0.4259582092 -0.0480860894 0.1777900063 C2 0.5043514000 1 C8_1 C 0.0854119200 0.2130498614 0.1515972551 C3 0.4517458000 2 S0_1 S -0.0595048058 0.4256569722 0.1615885484 S2 -0.0456008000 3 C1_1 C 0.0700191093 0.5439301358 0.2264158574 C4 -0.1639421000 3 N2_1 N 0.5655770874 -0.1912907577 0.1763107672 N -0.4826460000 1 N0_1 N 0.0385767235 0.1332558775 0.1218493376 N -0.5066723000 2 H1_1 H 0.1998865007 0.5000862280 0.2503113572 H 0.0677642000 0 H2_1 H 0.1867587012 0.6533667493 0.2151500655 H 0.0677642000 0 H3_1 H -0.2031329615 0.5928730598 0.2327153876 H 0.0677642000 0 C2_1 C -0.1307315586 0.1912627307 0.0925834396 C3 0.4659746000 2 H0_1 H 0.1419040687 0.0032445453 0.1204877776 H 0.3325750000 0 C3_1 C -0.1475328604 0.0744845865 0.0654281107 C3 -0.3694294000 2 C7_1 C -0.2957920990 0.3633368846 0.0872397797 C3 -0.1393062000 2 N1_1 N 0.0058048852 -0.1043688704 0.0672787541 N 0.6580224000 2 C4_1 C -0.3149338495 0.1323952307 0.0350178708 C3 -0.0094750000 2 C6_1 C -0.4645029869 0.4167643025 0.0572515748 C3 -0.1201610000 2 H7_1 H -0.2925616038 0.4581088628 0.1068317461 H 0.1201610000 0 O0_1 O -0.0329172460 -0.1999373128 0.0432783358 O1 -0.3770620000 2 O1_1 O 0.1798794019 -0.1619440377 0.0931226320 O1 -0.3770620000 2 C5_1 C -0.4732665229 0.3015005711 0.0306774645 C3 -0.1201610000 2 H4_1 H -0.3119324977 0.0392621147 0.0150467815 H 0.1201610000 0 H6_1 H -0.5925245554 0.5502749165 0.0546830852 H 0.1201610000 0 H5_1 H -0.6049502925 0.3430077052 0.0070492077 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_155 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 29.9632548845 _cell_length_b 3.9188560927 _cell_length_c 20.0426961283 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7905066326 0.1347589707 0.5768565778 S2 -0.0456008000 3 C8_0 C 0.8428946369 0.0015702467 0.6013888593 C3 0.4517458000 2 C11_0 C 0.7980350615 -0.0094530794 0.4956631821 C3 0.0995224000 2 N0_0 N 0.8624642436 0.0443231529 0.6626133812 N -0.5066723000 2 C9_0 C 0.8649608705 -0.1587381547 0.5480691777 C3 -0.4854364000 2 C1_0 C 0.7626696618 0.0484008411 0.4447503265 C4 -0.1639421000 3 C10_0 C 0.8388693882 -0.1615566461 0.4884010300 C3 -0.1193350000 2 C2_0 C 0.8476036428 0.1904438715 0.7205497310 C3 0.4659746000 2 H0_0 H 0.8951422638 -0.0406468392 0.6674954432 H 0.3325750000 0 C0_0 C 0.9077110568 -0.3030251868 0.5554245614 C2 0.5043514000 1 H1_0 H 0.7592761674 0.3210821711 0.4331982532 H 0.0677642000 0 H2_0 H 0.7299961703 -0.0401225348 0.4624125888 H 0.0677642000 0 H3_0 H 0.7714022417 -0.0829603389 0.3982669894 H 0.0677642000 0 H8_0 H 0.8501450372 -0.2766761097 0.4419496230 H 0.1201610000 0 C3_0 C 0.8764923830 0.2053074925 0.7776252956 C3 -0.3694294000 2 C7_0 C 0.8043742114 0.3300386753 0.7281961874 C3 -0.1393062000 2 N2_0 N 0.9429679799 -0.4251043497 0.5639665522 N -0.4826460000 1 N1_0 N 0.9204491388 0.0609029549 0.7778977685 N 0.6580224000 2 C4_0 C 0.8619873982 0.3564217363 0.8374383725 C3 -0.0094750000 2 C6_0 C 0.7908269522 0.4788490341 0.7874543435 C3 -0.1201610000 2 H7_0 H 0.7805675327 0.3200156618 0.6872907712 H 0.1201610000 0 O0_0 O 0.9357842640 -0.0751342171 0.7253401485 O1 -0.3770620000 2 O1_0 O 0.9428043586 0.0685469067 0.8304757071 O1 -0.3770620000 2 C5_0 C 0.8197150356 0.4934287771 0.8426641123 C3 -0.1201610000 2 H4_0 H 0.8852759733 0.3623324835 0.8790373287 H 0.1201610000 0 H6_0 H 0.7572732021 0.5854339701 0.7904729881 H 0.1201610000 0 H5_0 H 0.8090046578 0.6095956457 0.8892914167 H 0.1201610000 0 O1_1 O 0.6863161373 0.3950742497 0.6310166952 O1 -0.3770620000 2 N1_1 N 0.6714935507 0.5297236616 0.5779619779 N 0.6580224000 2 O0_1 O 0.6940769756 0.5298828472 0.5255860291 O1 -0.3770620000 2 C3_1 C 0.6278118604 0.6784557747 0.5775279647 C3 -0.3694294000 2 C2_1 C 0.5983395374 0.6629381414 0.6339609227 C3 0.4659746000 2 C4_1 C 0.6140602235 0.8331132103 0.5176601563 C3 -0.0094750000 2 N0_1 N 0.6126012035 0.5146259748 0.6919699246 N -0.5066723000 2 C7_1 C 0.5552633695 0.8040088127 0.6255435389 C3 -0.1393062000 2 C5_1 C 0.5719455598 0.9721230898 0.5116973619 C3 -0.1201610000 2 H4_1 H 0.6377857494 0.8405166055 0.4766329218 H 0.1201610000 0 C8_1 C 0.5926815587 0.4675007791 0.7528001681 C3 0.4517458000 2 H0_1 H 0.6454045123 0.4313242683 0.6876158947 H 0.3325750000 0 C6_1 C 0.5424354385 0.9552363531 0.5661737159 C3 -0.1201610000 2 H7_1 H 0.5311449989 0.7939432697 0.6660422750 H 0.1201610000 0 H5_1 H 0.5618746709 1.0922842079 0.4651185878 H 0.1201610000 0 S0_1 S 0.5400239977 0.5948126179 0.7773587322 S2 -0.0456008000 3 C9_1 C 0.6148458263 0.3061087591 0.8059228928 C3 -0.4854364000 2 H6_1 H 0.5089787297 1.0632412842 0.5624465771 H 0.1201610000 0 C11_1 C 0.5475901912 0.4465729425 0.8583135996 C3 0.0995224000 2 C0_1 C 0.6572364144 0.1558221830 0.7982112661 C2 0.5043514000 1 C10_1 C 0.5887494361 0.2998424475 0.8655088500 C3 -0.1193350000 2 C1_1 C 0.5118957968 0.4889174762 0.9092840611 C4 -0.1639421000 3 N2_1 N 0.6918539563 0.0234799583 0.7897185604 N -0.4826460000 1 H8_1 H 0.6001911925 0.1863209174 0.9119837589 H 0.1201610000 0 H1_1 H 0.5059109154 0.7598851357 0.9199949719 H 0.0677642000 0 H2_1 H 0.4801986600 0.3782558800 0.8923226250 H 0.0677642000 0 H3_1 H 0.5220727541 0.3662658559 0.9560334344 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_156 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2743937354 _cell_length_b 3.9533485296 _cell_length_c 82.0595812558 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9134170618 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1300934285 0.3358375445 0.8304867189 S2 -0.0456008000 3 C8_0 C -0.9069973055 0.1863547033 0.8255934304 C3 0.4517458000 2 C11_0 C -1.1401925284 0.2040121729 0.8507891880 C3 0.0995224000 2 N0_0 N -0.7971471818 0.2116533031 0.8108370375 N -0.5066723000 2 C9_0 C -0.8450332960 0.0309134815 0.8393099786 C3 -0.4854364000 2 C1_0 C -1.3075798790 0.2691979108 0.8627643566 C4 -0.1639421000 3 C10_0 C -0.9794328375 0.0459941600 0.8535084004 C3 -0.1193350000 2 C2_0 C -0.8260195100 0.3507012771 0.7960985803 C3 0.4659746000 2 H0_0 H -0.6639448467 0.1141841277 0.8103415604 H 0.3325750000 0 C0_0 C -0.6717773292 -0.1303716570 0.8385676762 C2 0.5043514000 1 H1_0 H -1.3282218324 0.5409476311 0.8651053534 H 0.0677642000 0 H2_0 H -1.2926948417 0.1430401431 0.8744510109 H 0.0677642000 0 H3_0 H -1.4333528609 0.1739532319 0.8582101913 H 0.0677642000 0 H8_0 H -0.9573785854 -0.0612924903 0.8653159970 H 0.1201610000 0 C3_0 C -0.6805481346 0.3435255989 0.7825738166 C3 -0.3694294000 2 C7_0 C -0.9944168869 0.5047941495 0.7932278879 C3 -0.1393062000 2 N2_0 N -0.5284968524 -0.2692660198 0.8376098522 N -0.4826460000 1 N1_0 N -0.5049029758 0.1845733805 0.7835619074 N 0.6580224000 2 C4_0 C -0.7068211810 0.4868082595 0.7673608641 C3 -0.0094750000 2 C6_0 C -1.0170795547 0.6460363153 0.7781609276 C3 -0.1201610000 2 H7_0 H -1.1104235091 0.5141823563 0.8029343222 H 0.1201610000 0 O0_0 O -0.3875658301 0.1762788122 0.7711254095 O1 -0.3770620000 2 O1_0 O -0.4719217792 0.0511349050 0.7969589603 O1 -0.3770620000 2 C5_0 C -0.8727623089 0.6383603519 0.7650922414 C3 -0.1201610000 2 H4_0 H -0.5933321058 0.4756463084 0.7574354839 H 0.1201610000 0 H6_0 H -1.1487039654 0.7662769373 0.7766035197 H 0.1201610000 0 H5_0 H -0.8899173065 0.7508129779 0.7532663347 H 0.1201610000 0 H8_1 H -1.0382540351 0.4371734875 0.8843817087 H 0.1201610000 0 C10_1 C -1.0144490988 0.5471796107 0.8960868649 C3 -0.1193350000 2 C9_1 C -1.1477078211 0.5368800932 0.9103886552 C3 -0.4854364000 2 C11_1 C -0.8526063575 0.7039598803 0.8985819687 C3 0.0995224000 2 C0_1 C -1.3214665940 0.3769880901 0.9112660151 C2 0.5043514000 1 C8_1 C -1.0836514713 0.6948516954 0.9239471749 C3 0.4517458000 2 S0_1 S -0.8602012015 0.8404747289 0.9187763369 S2 -0.0456008000 3 C1_1 C -0.6854613371 0.7645937080 0.8865107994 C4 -0.1639421000 3 N2_1 N -1.4647910534 0.2382775301 0.9122038126 N -0.4826460000 1 N0_1 N -1.1912412899 0.7262624886 0.9387948657 N -0.5066723000 2 H1_1 H -0.5598555617 0.6685550429 0.8910711739 H 0.0677642000 0 H2_1 H -0.7013414700 0.6363717023 0.8748982746 H 0.0677642000 0 H3_1 H -0.6636809360 1.0355902506 0.8840172477 H 0.0677642000 0 C2_1 C -1.1583199407 0.8706391476 0.9533229882 C3 0.4659746000 2 H0_1 H -1.3249733116 0.6306502353 0.9395893774 H 0.3325750000 0 C3_1 C -1.3008418096 0.8714305557 0.9670871613 C3 -0.3694294000 2 C7_1 C -0.9878184334 1.0228653667 0.9557214801 C3 -0.1393062000 2 N1_1 N -1.4776675864 0.7125182741 0.9666802769 N 0.6580224000 2 C4_1 C -1.2699120931 1.0226163225 0.9819972592 C3 -0.0094750000 2 C6_1 C -0.9605014976 1.1714320788 0.9705124630 C3 -0.1201610000 2 H7_1 H -0.8734830179 1.0248728758 0.9458552675 H 0.1201610000 0 O0_1 O -1.5147673894 0.5751291450 0.9534968576 O1 -0.3770620000 2 O1_1 O -1.5914288694 0.7077338602 0.9793558329 O1 -0.3770620000 2 C5_1 C -1.1025131641 1.1736001322 0.9837615806 C3 -0.1201610000 2 H4_1 H -1.3806778016 1.0183993389 0.9921436326 H 0.1201610000 0 H6_1 H -0.8273048789 1.2892530734 0.9717030744 H 0.1201610000 0 H5_1 H -1.0825074775 1.2902036050 0.9954172381 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_157 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9704952056 _cell_length_b 45.7344756465 _cell_length_c 12.8385448175 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.3159019550 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4608428728 0.5868900638 0.5786207754 S2 -0.0456008000 3 C8_0 C 0.3336968842 0.5666175970 0.6797053561 C3 0.4517458000 2 C11_0 C 0.4052498869 0.5580870073 0.4901104309 C3 0.0995224000 2 N0_0 N 0.2952168166 0.5810031228 0.7718768695 N -0.5066723000 2 C9_0 C 0.2572339642 0.5380031432 0.6460882504 C3 -0.4854364000 2 C1_0 C 0.4616977904 0.5617365695 0.3785138118 C4 -0.1639421000 3 C10_0 C 0.3020857568 0.5336381370 0.5383494887 C3 -0.1193350000 2 C2_0 C 0.3813520781 0.5722437684 0.8744950011 C3 0.4659746000 2 H0_0 H 0.1895115618 0.6016849522 0.7671276734 H 0.3325750000 0 C0_0 C 0.1215981628 0.5163072583 0.7061168558 C2 0.5043514000 1 H1_0 H 0.7273620263 0.5673111160 0.3727992500 H 0.0677642000 0 H2_0 H 0.3013018248 0.5793210337 0.3395861494 H 0.0677642000 0 H3_0 H 0.3960258583 0.5413486303 0.3352732051 H 0.0677642000 0 H8_0 H 0.2502396736 0.5129350281 0.4975339068 H 0.1201610000 0 C3_0 C 0.2958811327 0.5900380120 0.9587913602 C3 -0.3694294000 2 C7_0 C 0.5619715245 0.5461541493 0.9021040764 C3 -0.1393062000 2 N2_0 N 0.0035498478 0.4980601662 0.7536995647 N -0.4826460000 1 N1_0 N 0.1128443031 0.6169799985 0.9405746617 N 0.6580224000 2 C4_0 C 0.3867757203 0.5814520450 1.0643623550 C3 -0.0094750000 2 C6_0 C 0.6496855361 0.5382011861 1.0065194764 C3 -0.1201610000 2 H7_0 H 0.6386074982 0.5324134534 0.8404777721 H 0.1201610000 0 O0_0 O 0.0302058630 0.6260892628 0.8466257594 O1 -0.3770620000 2 O1_0 O 0.0343839587 0.6310653726 1.0163450507 O1 -0.3770620000 2 C5_0 C 0.5621565509 0.5557020258 1.0884546528 C3 -0.1201610000 2 H4_0 H 0.3145062097 0.5956663771 1.1253070174 H 0.1201610000 0 H6_0 H 0.7930838678 0.5181215804 1.0258427484 H 0.1201610000 0 H5_0 H 0.6354424266 0.5489423759 1.1697692532 H 0.1201610000 0 H0_1 H 0.7527826811 0.6483574784 0.4970597160 H 0.3325750000 0 N0_1 N 0.6434034015 0.6688757518 0.4919595639 N -0.5066723000 2 C2_1 C 0.5501716020 0.6773078546 0.3894286092 C3 0.4659746000 2 C8_1 C 0.6016592298 0.6833203437 0.5840387978 C3 0.4517458000 2 C3_1 C 0.6322204739 0.6595548296 0.3045779084 C3 -0.3694294000 2 C7_1 C 0.3651412956 0.7032134160 0.3623072965 C3 -0.1393062000 2 S0_1 S 0.4731601961 0.6631295999 0.6849323875 S2 -0.0456008000 3 C9_1 C 0.6753137228 0.7120192094 0.6172594166 C3 -0.4854364000 2 N1_1 N 0.8176819777 0.6327135743 0.3221523817 N 0.6580224000 2 C4_1 C 0.5353144029 0.6680309278 0.1991204736 C3 -0.0094750000 2 C6_1 C 0.2715486550 0.7110359706 0.2580864662 C3 -0.1201610000 2 H7_1 H 0.2900889791 0.7169142992 0.4242644516 H 0.1201610000 0 C11_1 C 0.5230990183 0.6921009550 0.7727547496 C3 0.0995224000 2 C0_1 C 0.8102883021 0.7335559519 0.5563308365 C2 0.5043514000 1 C10_1 C 0.6265409345 0.7165644206 0.7245729484 C3 -0.1193350000 2 O0_1 O 0.9066668516 0.6237772105 0.4160180578 O1 -0.3770620000 2 O1_1 O 0.8917908110 0.6185816451 0.2459463598 O1 -0.3770620000 2 C5_1 C 0.3565047463 0.6936534881 0.1754511443 C3 -0.1201610000 2 H4_1 H 0.6053626763 0.6538125131 0.1378484025 H 0.1201610000 0 H6_1 H 0.1255856036 0.7310295982 0.2400421600 H 0.1201610000 0 C1_1 C 0.4619959504 0.6885551370 0.8839310788 C4 -0.1639421000 3 N2_1 N 0.9271081078 0.7514078294 0.5067432150 N -0.4826460000 1 H8_1 H 0.6754308979 0.7372927497 0.7655611385 H 0.1201610000 0 H5_1 H 0.2788512949 0.7002827977 0.0941190914 H 0.1201610000 0 H1_1 H 0.5156646876 0.7093039950 0.9258210580 H 0.0677642000 0 H2_1 H 0.1980339370 0.6821752250 0.8884687388 H 0.0677642000 0 H3_1 H 0.6283655488 0.6715792090 0.9244705176 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_158 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9146663036 _cell_length_b 39.0062724570 _cell_length_c 7.8227986325 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.1389416457 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1598412842 0.0885925603 0.1812533361 S2 -0.0456008000 3 C8_0 C -0.0177106602 0.0984581659 -0.0332437803 C3 0.4517458000 2 C11_0 C 0.0210972015 0.0477620260 0.1609214791 C3 0.0995224000 2 N0_0 N -0.0743246569 0.1280992764 -0.1185382327 N -0.5066723000 2 C9_0 C 0.1712230465 0.0709392921 -0.1163199855 C3 -0.4854364000 2 C1_0 C -0.0072439942 0.0239040501 0.3112728686 C4 -0.1639421000 3 C10_0 C 0.1874105753 0.0423999635 -0.0038152130 C3 -0.1193350000 2 C2_0 C -0.2548597171 0.1573320437 -0.0663213075 C3 0.4659746000 2 H0_0 H 0.0314672117 0.1294604822 -0.2485544588 H 0.3325750000 0 C0_0 C 0.3337395083 0.0722402233 -0.2895603833 C2 0.5043514000 1 H1_0 H -0.2771716108 0.0175633678 0.3620354662 H 0.0677642000 0 H2_0 H 0.1055159970 0.0352598911 0.4183074338 H 0.0677642000 0 H3_0 H 0.1302734457 0.0000025754 0.2712080111 H 0.0677642000 0 H8_0 H 0.3203022415 0.0186694738 -0.0454493193 H 0.1201610000 0 C3_0 C -0.2746020608 0.1846049986 -0.1876535650 C3 -0.3694294000 2 C7_0 C -0.4281972080 0.1625413120 0.1039379115 C3 -0.1393062000 2 N2_0 N 0.4734160975 0.0737152489 -0.4330509807 N -0.4826460000 1 N1_0 N -0.1067239810 0.1831141361 -0.3640770832 N 0.6580224000 2 C4_0 C -0.4583796296 0.2147937931 -0.1366491342 C3 -0.0094750000 2 C6_0 C -0.6116504471 0.1923244109 0.1508078635 C3 -0.1201610000 2 H7_0 H -0.4209907725 0.1429550514 0.2021883528 H 0.1201610000 0 O0_0 O 0.0692834935 0.1568669599 -0.4174742562 O1 -0.3770620000 2 O1_0 O -0.1347870703 0.2078907249 -0.4619829925 O1 -0.3770620000 2 C5_0 C -0.6282932763 0.2187497520 0.0303237291 C3 -0.1201610000 2 H4_0 H -0.4612162727 0.2348231654 -0.2329990370 H 0.1201610000 0 H6_0 H -0.7451203231 0.1948812722 0.2832311470 H 0.1201610000 0 H5_0 H -0.7759477973 0.2420219027 0.0658910511 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_159 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 16.1805893108 _cell_length_b 18.9827247454 _cell_length_c 3.9095494914 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1622625725 0.1530564399 0.2071639705 S2 -0.0456008000 3 C8_0 C 0.0584927553 0.1729830584 0.1687628633 C3 0.4517458000 2 C11_0 C 0.1500061728 0.0701034231 0.0250091549 C3 0.0995224000 2 N0_0 N 0.0188613681 0.2335327817 0.2675031380 N -0.5066723000 2 C9_0 C 0.0162659922 0.1167886461 0.0134240287 C3 -0.4854364000 2 C1_0 C 0.2216446654 0.0215593949 -0.0140111273 C4 -0.1639421000 3 C10_0 C 0.0694123297 0.0589779838 -0.0653446030 C3 -0.1193350000 2 C2_0 C 0.0459867607 0.2933206529 0.4272264864 C3 0.4659746000 2 H0_0 H -0.0441283596 0.2362838538 0.2177080557 H 0.3325750000 0 C0_0 C -0.0691088461 0.1192644032 -0.0560430846 C2 0.5043514000 1 H1_0 H 0.2025779116 -0.0247648825 -0.1621756345 H 0.0677642000 0 H2_0 H 0.2435180719 0.0031030769 0.2360853397 H 0.0677642000 0 H3_0 H 0.2738791066 0.0472970395 -0.1423160784 H 0.0677642000 0 H8_0 H 0.0481192185 0.0108705211 -0.1875905707 H 0.1201610000 0 C3_0 C -0.0108838394 0.3495236597 0.4982599603 C3 -0.3694294000 2 C7_0 C 0.1289377342 0.3037897377 0.5290876145 C3 -0.1393062000 2 N2_0 N -0.1401695967 0.1227554783 -0.1107988007 N -0.4826460000 1 N1_0 N -0.0961663317 0.3470669058 0.3988188973 N 0.6580224000 2 C4_0 C 0.0159037740 0.4112633803 0.6633701061 C3 -0.0094750000 2 C6_0 C 0.1541286481 0.3650759925 0.6898196672 C3 -0.1201610000 2 H7_0 H 0.1749262276 0.2632444606 0.4806437321 H 0.1201610000 0 O0_0 O -0.1414660740 0.3989851437 0.4572718228 O1 -0.3770620000 2 O1_0 O -0.1240125365 0.2928154358 0.2496320438 O1 -0.3770620000 2 C5_0 C 0.0974826104 0.4195624418 0.7578846272 C3 -0.1201610000 2 H4_0 H -0.0299098242 0.4518829880 0.7141832402 H 0.1201610000 0 H6_0 H 0.2189158552 0.3703324412 0.7631228422 H 0.1201610000 0 H5_0 H 0.1174292111 0.4678185728 0.8839339503 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_160 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.4132303168 _cell_length_b 17.1161020355 _cell_length_c 16.1688180827 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.8010092380 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0637606659 0.8628284846 0.1048640994 S2 -0.0456008000 3 C8_0 C -0.9995489121 0.8629967699 0.1915824776 C3 0.4517458000 2 C11_0 C -1.1807622225 0.7812288341 0.1467311037 C3 0.0995224000 2 N0_0 N -0.9018467785 0.9157438073 0.2056261661 N -0.5066723000 2 C9_0 C -1.0680617284 0.8010280929 0.2508651581 C3 -0.4854364000 2 C1_0 C -1.2711051366 0.7475435105 0.0975910083 C4 -0.1639421000 3 C10_0 C -1.1708518850 0.7557840966 0.2244662886 C3 -0.1193350000 2 C2_0 C -0.8097238685 0.9732996335 0.1520621050 C3 0.4659746000 2 H0_0 H -0.8900671782 0.9123889704 0.2666051140 H 0.3325750000 0 C0_0 C -1.0352536199 0.7848828430 0.3269159868 C2 0.5043514000 1 H1_0 H -1.3528972371 0.7901944370 0.0907135746 H 0.0677642000 0 H2_0 H -1.3361489479 0.6967138270 0.1347795602 H 0.0677642000 0 H3_0 H -1.1947109459 0.7288541134 0.0294641829 H 0.0677642000 0 H8_0 H -1.2340045560 0.7053763662 0.2621616926 H 0.1201610000 0 C3_0 C -0.7215014701 1.0232739047 0.1853971174 C3 -0.3694294000 2 C7_0 C -0.7938863247 0.9860428905 0.0626266138 C3 -0.1393062000 2 N2_0 N -1.0063842491 0.7708971504 0.3895224480 N -0.4826460000 1 N1_0 N -0.7255936731 1.0165461563 0.2745579575 N 0.6580224000 2 C4_0 C -0.6233980246 1.0810719709 0.1301981475 C3 -0.0094750000 2 C6_0 C -0.6971994218 1.0434849787 0.0096720519 C3 -0.1201610000 2 H7_0 H -0.8527461307 0.9486899648 0.0317859656 H 0.1201610000 0 O0_0 O -0.6534471910 1.0643760792 0.3015208337 O1 -0.3770620000 2 O1_0 O -0.8030173114 0.9616208471 0.3250416300 O1 -0.3770620000 2 C5_0 C -0.6116443699 1.0917138512 0.0431233740 C3 -0.1201610000 2 H4_0 H -0.5536693147 1.1149869988 0.1571658549 H 0.1201610000 0 H6_0 H -0.6848693834 1.0490909726 -0.0598987553 H 0.1201610000 0 H5_0 H -0.5334444504 1.1355424976 0.0002595687 H 0.1201610000 0 H5_1 H -0.7361904091 0.8040394474 0.0164430683 H 0.1201610000 0 C5_1 C -0.6646478516 0.7557267469 -0.0211152264 C3 -0.1201610000 2 C4_1 C -0.6558724665 0.7391233054 -0.1065575959 C3 -0.0094750000 2 C6_1 C -0.5820724752 0.7094328506 0.0163619700 C3 -0.1201610000 2 C3_1 C -0.5655267571 0.6764979288 -0.1558696613 C3 -0.3694294000 2 H4_1 H -0.7200605335 0.7733468435 -0.1367701009 H 0.1201610000 0 C7_1 C -0.4909403912 0.6479688883 -0.0315336252 C3 -0.1393062000 2 H6_1 H -0.5896626974 0.7216415653 0.0841822871 H 0.1201610000 0 N1_1 N -0.5655650977 0.6634176202 -0.2434028132 N 0.6580224000 2 C2_1 C -0.4793330323 0.6286636819 -0.1189386250 C3 0.4659746000 2 H7_1 H -0.4302600744 0.6131448731 0.0004250812 H 0.1201610000 0 O0_1 O -0.6396824748 0.7079739524 -0.2726683549 O1 -0.3770620000 2 O1_1 O -0.4895312464 0.6062124193 -0.2901597688 O1 -0.3770620000 2 N0_1 N -0.3920969836 0.5676870379 -0.1677238772 N -0.5066723000 2 C8_1 C -0.2976928587 0.5152353425 -0.1501102332 C3 0.4517458000 2 H0_1 H -0.4038440989 0.5615331071 -0.2285290238 H 0.3325750000 0 S0_1 S -0.2429566224 0.5158151755 -0.0596960176 S2 -0.0456008000 3 C9_1 C -0.2256961350 0.4526792474 -0.2076148249 C3 -0.4854364000 2 C11_1 C -0.1277332868 0.4331996988 -0.0967053948 C3 0.0995224000 2 C0_1 C -0.2431484888 0.4382362065 -0.2888869444 C2 0.5043514000 1 C10_1 C -0.1305110367 0.4068793328 -0.1759220103 C3 -0.1193350000 2 C1_1 C -0.0454746900 0.4002355101 -0.0425532837 C4 -0.1639421000 3 N2_1 N -0.2555963230 0.4269499851 -0.3571822288 N -0.4826460000 1 H8_1 H -0.0686499264 0.3551626207 -0.2108722959 H 0.1201610000 0 H1_1 H -0.1169976148 0.4016669288 0.0297566521 H 0.0677642000 0 H2_1 H -0.0143044100 0.3393205312 -0.0619629529 H 0.0677642000 0 H3_1 H 0.0613940313 0.4326903701 -0.0537530665 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_161 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9191067641 _cell_length_b 7.8422522839 _cell_length_c 38.9454687112 _cell_angle_alpha 90.2083794175 _cell_angle_beta 90.3866334811 _cell_angle_gamma 99.1521852973 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3298192304 0.3166105037 0.9113014108 S2 -0.0456008000 3 C8_0 C 0.4710589150 0.5307536200 0.9014378414 C3 0.4517458000 2 C11_0 C 0.5154067712 0.3380097008 0.9521327919 C3 0.0995224000 2 N0_0 N 0.4119979736 0.6151212187 0.8717591667 N -0.5066723000 2 C9_0 C 0.6629594640 0.6145507607 0.9289640327 C3 -0.4854364000 2 C1_0 C 0.4904265047 0.1883457289 0.9759736563 C4 -0.1639421000 3 C10_0 C 0.6825680340 0.5028045910 0.9574854878 C3 -0.1193350000 2 C2_0 C 0.2286212950 0.5621618080 0.8425259974 C3 0.4659746000 2 H0_0 H 0.5194721792 0.7448077652 0.8703276043 H 0.3325750000 0 C0_0 C 0.8254186867 0.7877297757 0.9276436811 C2 0.5043514000 1 H1_0 H 0.6008424648 0.0815463516 0.9644248672 H 0.0677642000 0 H2_0 H 0.2215198888 0.1373606778 0.9825290512 H 0.0677642000 0 H3_0 H 0.6318105964 0.2288535935 0.9998217089 H 0.0677642000 0 H8_0 H 0.8185248152 0.5449957363 0.9811989316 H 0.1201610000 0 C3_0 C 0.2102676378 0.6821410639 0.8150767670 C3 -0.3694294000 2 C7_0 C 0.0512120760 0.3923605165 0.8374591113 C3 -0.1393062000 2 N2_0 N 0.9648139563 0.9312112083 0.9261608310 N -0.4826460000 1 N1_0 N 0.3836137444 0.8576638151 0.8163549650 N 0.6580224000 2 C4_0 C 0.0230332064 0.6305016518 0.7848908269 C3 -0.0094750000 2 C6_0 C -0.1354143039 0.3448024945 0.8076773112 C3 -0.1201610000 2 H7_0 H 0.0572489037 0.2951149709 0.8571818928 H 0.1201610000 0 O0_0 O 0.5597095597 0.9121453938 0.8427494246 O1 -0.3770620000 2 O1_0 O 0.3601920345 0.9536817903 0.7912449147 O1 -0.3770620000 2 C5_0 C -0.1514764974 0.4640733331 0.7811160792 C3 -0.1201610000 2 H4_0 H 0.0215530416 0.7257482606 0.7647137531 H 0.1201610000 0 H6_0 H -0.2714991829 0.2127202530 0.8051906272 H 0.1201610000 0 H5_0 H -0.3021938272 0.4281540133 0.7578655841 H 0.1201610000 0 H4_1 H 0.0397503199 0.2409459853 0.7343058818 H 0.1201610000 0 C4_1 C 0.0441424893 0.1436198013 0.7144434261 C3 -0.0094750000 2 C3_1 C 0.2270625400 0.1937660268 0.6842607929 C3 -0.3694294000 2 C5_1 C -0.1234737999 -0.0235862316 0.7185779381 C3 -0.1201610000 2 N1_1 N 0.3911856144 0.3706141329 0.6825334805 N 0.6580224000 2 C2_1 C 0.2487604932 0.0712606765 0.6571983991 C3 0.4659746000 2 C6_1 C -0.1058070588 -0.1449989353 0.6922939830 C3 -0.1201610000 2 H5_1 H -0.2699463449 -0.0586826449 0.7418610881 H 0.1201610000 0 O0_1 O 0.5687477240 0.4229556575 0.6564297146 O1 -0.3770620000 2 O1_1 O 0.3582545429 0.4700366283 0.7069593193 O1 -0.3770620000 2 N0_1 N 0.4292978944 0.1224371225 0.6280285904 N -0.5066723000 2 C7_1 C 0.0770606927 -0.0990081148 0.6625408892 C3 -0.1393062000 2 H6_1 H -0.2382951777 -0.2774850023 0.6949112533 H 0.1201610000 0 C8_1 C 0.4854998400 0.0362197768 0.5984480268 C3 0.4517458000 2 H0_1 H 0.5337072448 0.2526540783 0.6292623219 H 0.3325750000 0 H7_1 H 0.0853900059 -0.1980472190 0.6430987158 H 0.1201610000 0 S0_1 S 0.3430397398 -0.1784952753 0.5886577616 S2 -0.0456008000 3 C9_1 C 0.6740060343 0.1184182614 0.5709370233 C3 -0.4854364000 2 C11_1 C 0.5230390806 -0.1594084903 0.5478479909 C3 0.0995224000 2 C0_1 C 0.8369001758 0.2916318429 0.5722235006 C2 0.5043514000 1 C10_1 C 0.6895204003 0.0050796915 0.5424552498 C3 -0.1193350000 2 C1_1 C 0.4945883027 -0.3104049085 0.5240492973 C4 -0.1639421000 3 N2_1 N 0.9770185450 0.4351068353 0.5736816239 N -0.4826460000 1 H8_1 H 0.8222461745 0.0459433645 0.5187480705 H 0.1201610000 0 H1_1 H 0.2245613585 -0.3628091375 0.5177592974 H 0.0677642000 0 H2_1 H 0.6294417275 -0.2707702841 0.5000587112 H 0.0677642000 0 H3_1 H 0.6098728523 -0.4159205338 0.5354841837 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_162 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 17.8209603896 _cell_length_b 4.2226831911 _cell_length_c 18.0262417654 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.3025858986 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8387374330 0.1775203356 0.9556596496 S2 -0.0456008000 3 C8_0 C -0.7651979038 0.3950962062 0.9703559661 C3 0.4517458000 2 C11_0 C -0.9030885545 0.1031910101 1.0638564407 C3 0.0995224000 2 N0_0 N -0.6953850735 0.5339003468 0.9006451517 N -0.5066723000 2 C9_0 C -0.7906451045 0.4097859092 1.0571221664 C3 -0.4854364000 2 C1_0 C -0.9847929433 -0.0809592182 1.0964334876 C4 -0.1639421000 3 C10_0 C -0.8688490922 0.2396026689 1.1094644417 C3 -0.1193350000 2 C2_0 C -0.6107154008 0.5327144565 0.8815704739 C3 0.4659746000 2 H0_0 H -0.7054529307 0.6473792978 0.8557938108 H 0.3325750000 0 C0_0 C -0.7468736871 0.5900551881 1.0896890343 C2 0.5043514000 1 H1_0 H -1.0060886593 -0.1620077427 1.1616502017 H 0.0677642000 0 H2_0 H -0.9764368051 -0.2905661266 1.0570128389 H 0.0677642000 0 H3_0 H -1.0369848306 0.0635292802 1.0981778487 H 0.0677642000 0 H8_0 H -0.8989148726 0.2211736205 1.1785438607 H 0.1201610000 0 C3_0 C -0.5455576108 0.7066052643 0.8104837003 C3 -0.3694294000 2 C7_0 C -0.5830416997 0.3540414637 0.9301137752 C3 -0.1393062000 2 N2_0 N -0.7106221899 0.7421360052 1.1163764974 N -0.4826460000 1 N1_0 N -0.5647115146 0.8977071338 0.7566259849 N 0.6580224000 2 C4_0 C -0.4589212125 0.7012795973 0.7916669346 C3 -0.0094750000 2 C6_0 C -0.4976292852 0.3539661215 0.9105371325 C3 -0.1201610000 2 H7_0 H -0.6299840727 0.2100800500 0.9828229916 H 0.1201610000 0 O0_0 O -0.5058813739 1.0537443992 0.6975282867 O1 -0.3770620000 2 O1_0 O -0.6415716580 0.9088645474 0.7703379406 O1 -0.3770620000 2 C5_0 C -0.4346193875 0.5296632277 0.8413316046 C3 -0.1201610000 2 H4_0 H -0.4127730976 0.8409513558 0.7374856601 H 0.1201610000 0 H6_0 H -0.4782718802 0.2110713066 0.9486160133 H 0.1201610000 0 H5_0 H -0.3681970293 0.5261619828 0.8283577104 H 0.1201610000 0 O0_1 O -0.8066851065 0.6390973471 0.8028899247 O1 -0.3770620000 2 N1_1 N -0.8091504359 0.7224744078 0.7379999354 N 0.6580224000 2 O1_1 O -0.8686024050 0.9020621180 0.7431463285 O1 -0.3770620000 2 C3_1 C -0.7431639207 0.6144295121 0.6554578036 C3 -0.3694294000 2 C2_1 C -0.7418332190 0.6998515924 0.5777764848 C3 0.4659746000 2 C4_1 C -0.6781496191 0.4232358937 0.6541866291 C3 -0.0094750000 2 N0_1 N -0.8065855943 0.8848665646 0.5808752049 N -0.5066723000 2 C7_1 C -0.6720741406 0.5835450967 0.5011219399 C3 -0.1393062000 2 C5_1 C -0.6108655462 0.3137573641 0.5779090779 C3 -0.1201610000 2 H4_1 H -0.6819865844 0.3606020652 0.7143948341 H 0.1201610000 0 C8_1 C -0.8225229162 0.9998591005 0.5190489878 C3 0.4517458000 2 H0_1 H -0.8511327927 0.9429325505 0.6437479432 H 0.3325750000 0 C6_1 C -0.6085020835 0.3948730943 0.5013536071 C3 -0.1201610000 2 H7_1 H -0.6670054351 0.6413175884 0.4400424472 H 0.1201610000 0 H5_1 H -0.5611388440 0.1656840448 0.5784136232 H 0.1201610000 0 S0_1 S -0.7579954116 0.9661029463 0.4094376227 S2 -0.0456008000 3 C9_1 C -0.8971244093 1.1745983674 0.5382902531 C3 -0.4854364000 2 H6_1 H -0.5563898449 0.3104971312 0.4403060100 H 0.1201610000 0 C11_1 C -0.8294044694 1.1794147549 0.3888358169 C3 0.0995224000 2 C0_1 C -0.9611046172 1.2475281481 0.6225992993 C2 0.5043514000 1 C10_1 C -0.8996334197 1.2729235408 0.4636335328 C3 -0.1193350000 2 C1_1 C -0.8088430175 1.2480684076 0.2996321878 C4 -0.1639421000 3 N2_1 N -1.0137767356 1.3079969921 0.6929300377 N -0.4826460000 1 H8_1 H -0.9520609053 1.4132207310 0.4662054848 H 0.1201610000 0 H1_1 H -0.8627211893 1.3785384604 0.3009080957 H 0.0677642000 0 H2_1 H -0.7982224538 1.0322680391 0.2615958780 H 0.0677642000 0 H3_1 H -0.7506066603 1.3956282776 0.2654943883 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_163 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9214285420 _cell_length_b 7.7413311356 _cell_length_c 38.9842892116 _cell_angle_alpha 89.9078704363 _cell_angle_beta 90.3652757303 _cell_angle_gamma 82.0569460849 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1499015219 0.3233187915 0.9109516167 S2 -0.0456008000 3 C8_0 C 0.0049244073 0.5389210914 0.9012513238 C3 0.4517458000 2 C11_0 C -0.0257889166 0.3409679427 0.9518966855 C3 0.0995224000 2 N0_0 N 0.0626270030 0.6279323909 0.8719125834 N -0.5066723000 2 C9_0 C -0.1818967071 0.6200248825 0.9288354426 C3 -0.4854364000 2 C1_0 C 0.0067531416 0.1890490613 0.9758022433 C4 -0.1639421000 3 C10_0 C -0.1931920684 0.5054772788 0.9573696537 C3 -0.1193350000 2 C2_0 C 0.2410682545 0.5785440192 0.8426664465 C3 0.4659746000 2 H0_0 H -0.0301878938 0.7602772009 0.8714059717 H 0.3325750000 0 C0_0 C -0.3462106232 0.7932858354 0.9275067254 C2 0.5043514000 1 H1_0 H -0.1264256834 0.2281022073 0.9998337545 H 0.0677642000 0 H2_0 H 0.2766898689 0.1400913508 0.9818920231 H 0.0677642000 0 H3_0 H -0.1071673888 0.0800338698 0.9646023763 H 0.0677642000 0 H8_0 H -0.3237979518 0.5453893177 0.9811619918 H 0.1201610000 0 C3_0 C 0.2852885949 0.7063228906 0.8169605195 C3 -0.3694294000 2 C7_0 C 0.3894069110 0.4050416474 0.8359930282 C3 -0.1393062000 2 N2_0 N -0.4877897223 0.9366497746 0.9258416687 N -0.4826460000 1 N1_0 N 0.1457683944 0.8870264574 0.8201587858 N 0.6580224000 2 C4_0 C 0.4672050739 0.6582006361 0.7867102559 C3 -0.0094750000 2 C6_0 C 0.5679249174 0.3606317202 0.8060594736 C3 -0.1201610000 2 H7_0 H 0.3604185409 0.3018541200 0.8542504238 H 0.1201610000 0 O0_0 O 0.2077079986 0.9919063268 0.7974830186 O1 -0.3770620000 2 O1_0 O -0.0403310181 0.9367040954 0.8457294364 O1 -0.3770620000 2 C5_0 C 0.6067248661 0.4870512671 0.7810088450 C3 -0.1201610000 2 H4_0 H 0.4938832202 0.7601871989 0.7680813328 H 0.1201610000 0 H6_0 H 0.6795135318 0.2252861150 0.8022942979 H 0.1201610000 0 H5_0 H 0.7466761188 0.4511593091 0.7574649653 H 0.1201610000 0 H3_1 H -0.1715762634 0.0506846456 0.7489209448 H 0.0677642000 0 C1_1 C -0.3177463633 0.0889408398 0.7253715521 C4 -0.1639421000 3 C11_1 C -0.2890989126 -0.0628516601 0.7016032430 C3 0.0995224000 2 H1_1 H -0.2139485305 0.1993679159 0.7135468235 H 0.0677642000 0 H2_1 H -0.5859871561 0.1342676639 0.7323060670 H 0.0677642000 0 S0_1 S -0.4751994677 -0.0449564572 0.6608921264 S2 -0.0456008000 3 C10_1 C -0.1178259819 -0.2270643609 0.7069226548 C3 -0.1193350000 2 C8_1 C -0.3304805469 -0.2600322960 0.6510714577 C3 0.4517458000 2 C9_1 C -0.1363710041 -0.3413488198 0.6784871963 C3 -0.4854364000 2 H8_1 H 0.0267976927 -0.2659613021 0.7302306903 H 0.1201610000 0 N0_1 N -0.3913510207 -0.3475084742 0.6216186118 N -0.5066723000 2 C0_1 C 0.0294632231 -0.5142101995 0.6769938476 C2 0.5043514000 1 C2_1 C -0.5733994205 -0.2964132245 0.5923774608 C3 0.4659746000 2 H0_1 H -0.2904282132 -0.4786621083 0.6205814869 H 0.3325750000 0 N2_1 N 0.1714110146 -0.6573691674 0.6751705947 N -0.4826460000 1 C3_1 C -0.6054797406 -0.4207816485 0.5657039511 C3 -0.3694294000 2 C7_1 C -0.7375278355 -0.1244515351 0.5866026467 C3 -0.1393062000 2 N1_1 N -0.4533564074 -0.6002220465 0.5679494151 N 0.6580224000 2 C4_1 C -0.7871958921 -0.3701525051 0.5353399977 C3 -0.0094750000 2 C6_1 C -0.9200047887 -0.0782595388 0.5566788581 C3 -0.1201610000 2 H7_1 H -0.7218126679 -0.0239210902 0.6057564508 H 0.1201610000 0 O0_1 O -0.5047128597 -0.7022916685 0.5443457325 O1 -0.3770620000 2 O1_1 O -0.2673806175 -0.6515640450 0.5937079901 O1 -0.3770620000 2 C5_1 C -0.9445832130 -0.2009565741 0.5305896437 C3 -0.1201610000 2 H4_1 H -0.7961803380 -0.4692400619 0.5157887068 H 0.1201610000 0 H6_1 H -1.0467601984 0.0554733065 0.5537925851 H 0.1201610000 0 H5_1 H -1.0874517531 -0.1648759890 0.5070280036 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_164 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9500216019 _cell_length_b 8.1417988085 _cell_length_c 20.6301331066 _cell_angle_alpha 83.8600414051 _cell_angle_beta 95.4410368054 _cell_angle_gamma 64.7344384480 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3604078013 0.9867700607 0.5918629201 S2 -0.0456008000 3 C8_0 C 0.3477138554 1.2017389227 0.5671828414 C3 0.4517458000 2 C11_0 C 0.4877034620 0.9595829638 0.6688633135 C3 0.0995224000 2 N0_0 N 0.2568008567 1.3172587670 0.5086001532 N -0.5066723000 2 C9_0 C 0.4427284231 1.2488845337 0.6173607805 C3 -0.4854364000 2 C1_0 C 0.5428195631 0.7910159663 0.7185961944 C4 -0.1639421000 3 C10_0 C 0.5212512420 1.1093509167 0.6745003850 C3 -0.1193350000 2 C2_0 C 0.1673364319 1.2946149186 0.4525810569 C3 0.4659746000 2 H0_0 H 0.2532011891 1.4467318955 0.5039749910 H 0.3325750000 0 C0_0 C 0.4571546162 1.4160403510 0.6107397234 C2 0.5043514000 1 H1_0 H 0.6593909421 0.7739051848 0.7559361492 H 0.0677642000 0 H2_0 H 0.5870224655 0.6672492294 0.6952912718 H 0.0677642000 0 H3_0 H 0.4243028421 0.7989592059 0.7439714087 H 0.0677642000 0 H8_0 H 0.6011819016 1.1208090393 0.7181341423 H 0.1201610000 0 C3_0 C 0.0874398390 1.4403268876 0.3968849084 C3 -0.3694294000 2 C7_0 C 0.1500849379 1.1315143350 0.4454168681 C3 -0.1393062000 2 N2_0 N 0.4671948701 1.5561227130 0.6044116204 N -0.4826460000 1 N1_0 N 0.0942900971 1.6134954849 0.3970637611 N 0.6580224000 2 C4_0 C -0.0030370818 1.4192787689 0.3386503426 C3 -0.0094750000 2 C6_0 C 0.0602644971 1.1136755075 0.3876624873 C3 -0.1201610000 2 H7_0 H 0.2083639456 1.0154114322 0.4856029314 H 0.1201610000 0 O0_0 O 0.0404349000 1.7260887027 0.3446307195 O1 -0.3770620000 2 O1_0 O 0.1523089273 1.6506147136 0.4502186457 O1 -0.3770620000 2 C5_0 C -0.0178028789 1.2581710915 0.3337476854 C3 -0.1201610000 2 H4_0 H -0.0611898856 1.5341859652 0.2980540373 H 0.1201610000 0 H6_0 H 0.0516271055 0.9846221836 0.3845519170 H 0.1201610000 0 H5_0 H -0.0896978706 1.2443348542 0.2885359213 H 0.1201610000 0 H8_1 H 0.4325116721 1.0587859935 0.8079091544 H 0.1201610000 0 C10_1 C 0.5081973517 1.0717153822 0.8523201844 C3 -0.1193350000 2 C9_1 C 0.6062107499 0.9238340891 0.9061428216 C3 -0.4854364000 2 C11_1 C 0.5163482466 1.2318291813 0.8623137590 C3 0.0995224000 2 C0_1 C 0.6166858093 0.7462472320 0.9084429942 C2 0.5043514000 1 C8_1 C 0.6898895579 0.9754498743 0.9582025508 C3 0.4517458000 2 S0_1 S 0.6435860092 1.2041052431 0.9394090851 S2 -0.0456008000 3 C1_1 C 0.4365712552 1.4104639532 0.8161835850 C4 -0.1639421000 3 N2_1 N 0.6260666823 0.5980611743 0.9113103685 N -0.4826460000 1 N0_1 N 0.7933585768 0.8550062745 1.0146482051 N -0.5066723000 2 H1_1 H 0.5487022795 1.4424280651 0.8000941202 H 0.0677642000 0 H2_1 H 0.3471791963 1.5261326356 0.8391661701 H 0.0677642000 0 H3_1 H 0.3522325321 1.4025279605 0.7724166854 H 0.0677642000 0 C2_1 C 0.8715408964 0.8801766610 1.0725870986 C3 0.4659746000 2 H0_1 H 0.8119320474 0.7203574657 1.0167351658 H 0.3325750000 0 C3_1 C 0.9571565436 0.7313243509 1.1272147001 C3 -0.3694294000 2 C7_1 C 0.8713843751 1.0492911547 1.0827260410 C3 -0.1393062000 2 N1_1 N 0.9630669571 0.5538020105 1.1247278679 N 0.6580224000 2 C4_1 C 1.0340902898 0.7559757970 1.1874526178 C3 -0.0094750000 2 C6_1 C 0.9485847585 1.0705761539 1.1424332266 C3 -0.1201610000 2 H7_1 H 0.8103955960 1.1670872707 1.0431742428 H 0.1201610000 0 O0_1 O 1.0267444438 0.4352567192 1.1757800084 O1 -0.3770620000 2 O1_1 O 0.9021028397 0.5199292288 1.0712564704 O1 -0.3770620000 2 C5_1 C 1.0296744506 0.9238759249 1.1955485658 C3 -0.1201610000 2 H4_1 H 1.0957352899 0.6398389579 1.2275787827 H 0.1201610000 0 H6_1 H 0.9484132628 1.2027016829 1.1473226070 H 0.1201610000 0 H5_1 H 1.0882624340 0.9409119792 1.2428120608 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_165 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.7462819971 _cell_length_b 3.9413944205 _cell_length_c 39.1724240779 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2407242552 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6683167293 0.8009569207 -0.1750173115 S2 -0.0456008000 3 C8_0 C 0.7229241964 0.7713123464 -0.1648352123 C3 0.4517458000 2 C11_0 C 0.6752588954 0.6065060299 -0.2144937678 C3 0.0995224000 2 N0_0 N 0.7432915341 0.8808054592 -0.1356312096 N -0.5066723000 2 C9_0 C 0.7456071848 0.6113639166 -0.1914129106 C3 -0.4854364000 2 C1_0 C 0.6376470941 0.5447070814 -0.2377393337 C4 -0.1639421000 3 C10_0 C 0.7178837965 0.5202753230 -0.2192771932 C3 -0.1193350000 2 C2_0 C 0.7283452771 1.0437841237 -0.1071402561 C3 0.4659746000 2 H0_0 H 0.7764986480 0.8346131851 -0.1337679923 H 0.3325750000 0 C0_0 C 0.7906222279 0.5456866054 -0.1898571365 C2 0.5043514000 1 H1_0 H 0.6236151524 0.7824097275 -0.2473831070 H 0.0677642000 0 H2_0 H 0.6116867945 0.4048544175 -0.2246404197 H 0.0677642000 0 H3_0 H 0.6486668513 0.3963511687 -0.2597638372 H 0.0677642000 0 H8_0 H 0.7294545338 0.3897083519 -0.2419292902 H 0.1201610000 0 C3_0 C 0.7575946246 1.1141799256 -0.0793809404 C3 -0.3694294000 2 C7_0 C 0.6846766391 1.1486570563 -0.1030103251 C3 -0.1393062000 2 N2_0 N 0.8280703288 0.4923346263 -0.1881255352 N -0.4826460000 1 N1_0 N 0.8022587731 1.0092099899 -0.0793728188 N 0.6580224000 2 C4_0 C 0.7430344263 1.2832709395 -0.0499480483 C3 -0.0094750000 2 C6_0 C 0.6709661077 1.3137782177 -0.0737818372 C3 -0.1201610000 2 H7_0 H 0.6608772993 1.1011545423 -0.1230669185 H 0.1201610000 0 O0_0 O 0.8180693187 0.8704330881 -0.1057344284 O1 -0.3770620000 2 O1_0 O 0.8246776356 1.0542026743 -0.0531114952 O1 -0.3770620000 2 C5_0 C 0.7002207017 1.3831890046 -0.0469701998 C3 -0.1201610000 2 H4_0 H 0.7667937148 1.3322735927 -0.0298942894 H 0.1201610000 0 H6_0 H 0.6369092889 1.3888220679 -0.0717352622 H 0.1201610000 0 H5_0 H 0.6893717790 1.5158811878 -0.0241602448 H 0.1201610000 0 O1_1 O 0.5689597279 0.9637547208 -0.1971875156 O1 -0.3770620000 2 N1_1 N 0.5472034754 0.9507570089 -0.1703411398 N 0.6580224000 2 O0_1 O 0.5611375849 1.0823496645 -0.1428673444 O1 -0.3770620000 2 C3_1 C 0.5054974759 0.7885194926 -0.1709813399 C3 -0.3694294000 2 C2_1 C 0.4761327161 0.7974326448 -0.1426166310 C3 0.4659746000 2 C4_1 C 0.4935960041 0.6277249442 -0.2016597514 C3 -0.0094750000 2 N0_1 N 0.4886559501 0.9504241576 -0.1128139368 N -0.5066723000 2 C7_1 C 0.4349114877 0.6453582366 -0.1475578787 C3 -0.1393062000 2 C5_1 C 0.4533961818 0.4759932883 -0.2052615800 C3 -0.1201610000 2 H4_1 H 0.5174116493 0.6275351731 -0.2220852473 H 0.1201610000 0 C8_1 C 0.4674695294 1.0045900030 -0.0825945159 C3 0.4517458000 2 H0_1 H 0.5204712723 1.0375892990 -0.1142928417 H 0.3325750000 0 C6_1 C 0.4238488947 0.4882346798 -0.1779668165 C3 -0.1201610000 2 H7_1 H 0.4109844912 0.6483819831 -0.1271989567 H 0.1201610000 0 H5_1 H 0.4447743802 0.3461762873 -0.2288809405 H 0.1201610000 0 S0_1 S 0.4152008462 0.8859212044 -0.0720754346 S2 -0.0456008000 3 C9_1 C 0.4874837184 1.1691627006 -0.0548600198 C3 -0.4854364000 2 H6_1 H 0.3918651419 0.3711040567 -0.1804052027 H 0.1201610000 0 C11_1 C 0.4199525929 1.0435090945 -0.0307707812 C3 0.0995224000 2 C0_1 C 0.5293796869 1.3113137594 -0.0569629075 C2 0.5043514000 1 C10_1 C 0.4599759410 1.1865055864 -0.0256716268 C3 -0.1193350000 2 C1_1 C 0.3836662409 1.0108025244 -0.0059301269 C4 -0.1639421000 3 N2_1 N 0.5637356212 1.4375342145 -0.0594137897 N -0.4826460000 1 H8_1 H 0.4695014749 1.3024863784 -0.0016297016 H 0.1201610000 0 H1_1 H 0.3533814936 1.1185727791 -0.0162181697 H 0.0677642000 0 H2_1 H 0.3925362150 1.1424930780 0.0177753049 H 0.0677642000 0 H3_1 H 0.3773933552 0.7439813639 0.0003357921 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_166 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6064680235 _cell_length_b 11.8428237016 _cell_length_c 13.3213555500 _cell_angle_alpha 83.3675459586 _cell_angle_beta 90.0787762272 _cell_angle_gamma 91.9274391951 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7684946414 0.6721682575 0.9233635930 S2 -0.0456008000 3 C8_0 C 0.6094588458 0.6367201079 0.8389834249 C3 0.4517458000 2 C11_0 C 0.7434437468 0.8173097341 0.8918872747 C3 0.0995224000 2 N0_0 N 0.5559686745 0.5295626776 0.8205200241 N -0.5066723000 2 C9_0 C 0.5397126538 0.7357623079 0.7879752328 C3 -0.4854364000 2 C1_0 C 0.8463251377 0.9006643271 0.9462949118 C4 -0.1639421000 3 C10_0 C 0.6186968352 0.8374417594 0.8186370663 C3 -0.1193350000 2 C2_0 C 0.5953513093 0.4242273313 0.8666995480 C3 0.4659746000 2 H0_0 H 0.4743145862 0.5232090146 0.7589054112 H 0.3325750000 0 C0_0 C 0.4016433172 0.7322229812 0.7178772512 C2 0.5043514000 1 H1_0 H 0.9873178763 0.8834714072 0.9492103152 H 0.0677642000 0 H2_0 H 0.8000897131 0.9001518952 1.0245616998 H 0.0677642000 0 H3_0 H 0.8316858792 0.9864594293 0.9070224653 H 0.0677642000 0 H8_0 H 0.5779822349 0.9219362139 0.7890650208 H 0.1201610000 0 C3_0 C 0.5377501140 0.3241112803 0.8231123602 C3 -0.3694294000 2 C7_0 C 0.6923968920 0.4073703291 0.9573685935 C3 -0.1393062000 2 N2_0 N 0.2857816379 0.7274036869 0.6601659376 N -0.4826460000 1 N1_0 N 0.4479683531 0.3292229620 0.7279933412 N 0.6580224000 2 C4_0 C 0.5680625248 0.2149668839 0.8721837137 C3 -0.0094750000 2 C6_0 C 0.7225086185 0.2991353700 1.0038637103 C3 -0.1201610000 2 H7_0 H 0.7411154859 0.4794968922 0.9941699563 H 0.1201610000 0 O0_0 O 0.4250902173 0.2410339057 0.6865827926 O1 -0.3770620000 2 O1_0 O 0.3935958965 0.4241798649 0.6875865381 O1 -0.3770620000 2 C5_0 C 0.6579209707 0.2017930045 0.9628250452 C3 -0.1201610000 2 H4_0 H 0.5145697611 0.1422391862 0.8377176024 H 0.1201610000 0 H6_0 H 0.7951727998 0.2907176159 1.0748090383 H 0.1201610000 0 H5_0 H 0.6757185278 0.1175853633 1.0030810137 H 0.1201610000 0 H4_1 H 0.9692901610 0.5921653179 0.7263099914 H 0.1201610000 0 C4_1 C 0.9221564322 0.5249521361 0.6829838113 C3 -0.0094750000 2 C3_1 C 0.9651069018 0.4127884020 0.7180961549 C3 -0.3694294000 2 C5_1 C 0.8245904381 0.5478170271 0.5960412944 C3 -0.1201610000 2 N1_1 N 1.0639644188 0.3976152120 0.8100025354 N 0.6580224000 2 C2_1 C 0.9113704204 0.3197695342 0.6636349355 C3 0.4659746000 2 C6_1 C 0.7724477158 0.4580389426 0.5411713512 C3 -0.1201610000 2 H5_1 H 0.7904678704 0.6346620048 0.5697123267 H 0.1201610000 0 O0_1 O 1.1038951483 0.4817994123 0.8544585009 O1 -0.3770620000 2 O1_1 O 1.1087384490 0.2982561679 0.8447168765 O1 -0.3770620000 2 N0_1 N 0.9546970305 0.2106416690 0.6984231955 N -0.5066723000 2 C7_1 C 0.8157018835 0.3472303501 0.5737178228 C3 -0.1393062000 2 H6_1 H 0.7001067712 0.4755958595 0.4707269576 H 0.1201610000 0 C8_1 C 0.9175059169 0.1094012254 0.6607470365 C3 0.4517458000 2 H0_1 H 1.0343951782 0.2088723297 0.7616218698 H 0.3325750000 0 H7_1 H 0.7785121998 0.2817325859 0.5261102695 H 0.1201610000 0 S0_1 S 0.7497358299 0.0824170540 0.5785511729 S2 -0.0456008000 3 C9_1 C 1.0099742330 0.0096469199 0.6874977749 C3 -0.4854364000 2 C11_1 C 0.8052152778 -0.0581410977 0.5762234066 C3 0.0995224000 2 C0_1 C 1.1520408610 0.0047944832 0.7556376646 C2 0.5043514000 1 C10_1 C 0.9449500112 -0.0844239626 0.6383016814 C3 -0.1193350000 2 C1_1 C 0.7036475605 -0.1305562659 0.5103670050 C4 -0.1639421000 3 N2_1 N 1.2677863065 0.0016013399 0.8139619309 N -0.4826460000 1 H8_1 H 1.0059220941 -0.1668346991 0.6475052572 H 0.1201610000 0 H1_1 H 0.5860335182 -0.1716649557 0.5484736727 H 0.0677642000 0 H2_1 H 0.6596285124 -0.0814180170 0.4405166426 H 0.0677642000 0 H3_1 H 0.7858383812 -0.1975474390 0.4876042300 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_167 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 79.9555767181 _cell_length_b 3.8621064958 _cell_length_c 15.2236769287 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.2464241547 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4552540836 0.0603757379 -0.6008392076 S2 -0.0456008000 3 C8_0 C -0.4504842635 -0.0575560618 -0.4954769406 C3 0.4517458000 2 C11_0 C -0.4759009961 -0.0777550249 -0.5859539229 C3 0.0995224000 2 N0_0 N -0.4356618735 -0.0099949857 -0.4554929180 N -0.5066723000 2 C9_0 C -0.4645151267 -0.2065871842 -0.4511296618 C3 -0.4854364000 2 C1_0 C -0.4877656411 -0.0459357327 -0.6580681163 C4 -0.1639421000 3 C10_0 C -0.4788232222 -0.2128211490 -0.5035728600 C3 -0.1193350000 2 C2_0 C -0.4207615374 0.1350686151 -0.4843354357 C3 0.4659746000 2 H0_0 H -0.4354843306 -0.0783545090 -0.3896000124 H 0.3325750000 0 C0_0 C -0.4640297964 -0.3379032170 -0.3650697076 C2 0.5043514000 1 H1_0 H -0.4897860200 0.2252858425 -0.6764990230 H 0.0677642000 0 H2_0 H -0.4999014904 -0.1585870472 -0.6368401505 H 0.0677642000 0 H3_0 H -0.4829223270 -0.1811280120 -0.7174564136 H 0.0677642000 0 H8_0 H -0.4908886851 -0.3147560000 -0.4800569549 H 0.1201610000 0 C3_0 C -0.4077687235 0.1881359283 -0.4238614968 C3 -0.3694294000 2 C7_0 C -0.4172571369 0.2385211131 -0.5722955125 C3 -0.1393062000 2 N2_0 N -0.4632582713 -0.4508615827 -0.2939198135 N -0.4826460000 1 N1_0 N -0.4093526143 0.0829357154 -0.3334546895 N 0.6580224000 2 C4_0 C -0.3925383347 0.3441284309 -0.4517899710 C3 -0.0094750000 2 C6_0 C -0.4021728677 0.3923750994 -0.5982214546 C3 -0.1201610000 2 H7_0 H -0.4262743654 0.1915378435 -0.6222179278 H 0.1201610000 0 O0_0 O -0.4223988677 -0.0764679224 -0.3053569290 O1 -0.3770620000 2 O1_0 O -0.3977133686 0.1467482227 -0.2841211037 O1 -0.3770620000 2 C5_0 C -0.3897071541 0.4491341367 -0.5378861674 C3 -0.1201610000 2 H4_0 H -0.3830967206 0.3767404535 -0.4034297208 H 0.1201610000 0 H6_0 H -0.4001054805 0.4684034449 -0.6667965759 H 0.1201610000 0 H5_0 H -0.3779186845 0.5732093391 -0.5581009998 H 0.1201610000 0 H4_1 H -0.3681117013 0.0414253815 -0.6642833760 H 0.1201610000 0 C4_1 C -0.3583754083 0.1612597755 -0.7062659822 C3 -0.0094750000 2 C3_1 C -0.3431495647 0.2456795339 -0.6690079567 C3 -0.3694294000 2 C5_1 C -0.3608153790 0.2290298688 -0.7937214135 C3 -0.1201610000 2 N1_1 N -0.3417043676 0.1646631605 -0.5776188302 N 0.6580224000 2 C2_1 C -0.3297695392 0.4001913939 -0.7212464400 C3 0.4659746000 2 C6_1 C -0.3479709372 0.3877294525 -0.8452405315 C3 -0.1201610000 2 H5_1 H -0.3726682349 0.1590605533 -0.8211210705 H 0.1201610000 0 O0_1 O -0.3530144224 -0.0070477050 -0.5385953517 O1 -0.3770620000 2 O1_1 O -0.3290610957 0.2703516227 -0.5385671075 O1 -0.3770620000 2 N0_1 N -0.3146934238 0.4760785651 -0.6858474126 N -0.5066723000 2 C7_1 C -0.3328564292 0.4709726599 -0.8099933791 C3 -0.1393062000 2 H6_1 H -0.3496854463 0.4482853468 -0.9140348235 H 0.1201610000 0 C8_1 C -0.2995177145 0.5450280715 -0.7286624240 C3 0.4517458000 2 H0_1 H -0.3149836254 0.4427028202 -0.6184630229 H 0.3325750000 0 H7_1 H -0.3234390595 0.6039554177 -0.8514771862 H 0.1201610000 0 S0_1 S -0.2940433946 0.4344818584 -0.8364224142 S2 -0.0456008000 3 C9_1 C -0.2857562501 0.6861748816 -0.6877216103 C3 -0.4854364000 2 C11_1 C -0.2735571179 0.5737752455 -0.8276329802 C3 0.0995224000 2 C0_1 C -0.2865306141 0.8120507761 -0.6007668323 C2 0.5043514000 1 C10_1 C -0.2710765973 0.6980817570 -0.7450979141 C3 -0.1193350000 2 C1_1 C -0.2614685110 0.5636945287 -0.9052677739 C4 -0.1639421000 3 N2_1 N -0.2870533676 0.9244374506 -0.5291964624 N -0.4826460000 1 H8_1 H -0.2592274734 0.8053019458 -0.7258303181 H 0.1201610000 0 H1_1 H -0.2586459486 0.2976005038 -0.9266922244 H 0.0677642000 0 H2_1 H -0.2497006383 0.6891932552 -0.8888244753 H 0.0677642000 0 H3_1 H -0.2665979524 0.6997159723 -0.9613576779 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_168 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.6434023766 _cell_length_b 13.8872587653 _cell_length_c 20.8439937879 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.7787704175 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2174520373 0.0934826849 -0.9418837378 S2 -0.0456008000 3 C8_0 C -1.3703284664 0.1788142355 -0.9610024529 C3 0.4517458000 2 C11_0 C -1.1243993517 0.1419468168 -0.8627080903 C3 0.0995224000 2 N0_0 N -1.4955140993 0.1867858407 -1.0198593908 N -0.5066723000 2 C9_0 C -1.3479228948 0.2429767288 -0.9068218244 C3 -0.4854364000 2 C1_0 C -0.9742837545 0.0968103212 -0.8178658445 C4 -0.1639421000 3 C10_0 C -1.2074013364 0.2207720834 -0.8515362881 C3 -0.1193350000 2 C2_0 C -1.5395080626 0.1314393925 -1.0768953292 C3 0.4659746000 2 H0_0 H -1.5787745097 0.2414379019 -1.0223364821 H 0.3325750000 0 C0_0 C -1.4494287796 0.3226911293 -0.9075582771 C2 0.5043514000 1 H1_0 H -0.9274687564 0.1403255048 -0.7721169013 H 0.0677642000 0 H2_0 H -0.8803703215 0.0901621296 -0.8432338383 H 0.0677642000 0 H3_0 H -0.9963215813 0.0234620258 -0.8030960296 H 0.0677642000 0 H8_0 H -1.1694578273 0.2634548510 -0.8055926823 H 0.1201610000 0 C3_0 C -1.6813888337 0.1550612675 -1.1317886036 C3 -0.3694294000 2 C7_0 C -1.4505741128 0.0496736651 -1.0857185802 C3 -0.1393062000 2 N2_0 N -1.5312430447 0.3898925105 -0.9072126255 N -0.4826460000 1 N1_0 N -1.7817990836 0.2361984963 -1.1305280525 N 0.6580224000 2 C4_0 C -1.7272380760 0.0990044867 -1.1907852472 C3 -0.0094750000 2 C6_0 C -1.4978433499 -0.0041419673 -1.1442125214 C3 -0.1201610000 2 H7_0 H -1.3431066617 0.0259697721 -1.0463157905 H 0.1201610000 0 O0_0 O -1.7492554043 0.2884160971 -1.0780817440 O1 -0.3770620000 2 O1_0 O -1.8999130723 0.2547535797 -1.1810170711 O1 -0.3770620000 2 C5_0 C -1.6365343822 0.0200119517 -1.1975119511 C3 -0.1201610000 2 H4_0 H -1.8364858904 0.1204060551 -1.2303165714 H 0.1201610000 0 H6_0 H -1.4254322738 -0.0670066366 -1.1474970425 H 0.1201610000 0 H5_0 H -1.6718640901 -0.0233757120 -1.2431683804 H 0.1201610000 0 H0_1 H -1.0846872534 0.2181235610 -1.0690553007 H 0.3325750000 0 N0_1 N -1.1460581343 0.2808466466 -1.0650096061 N -0.5066723000 2 C2_1 C -1.2756501424 0.2959690908 -1.1213946037 C3 0.4659746000 2 C8_1 C -1.0884429442 0.3310365632 -1.0057671788 C3 0.4517458000 2 C3_1 C -1.3078641594 0.2296551706 -1.1767853749 C3 -0.3694294000 2 C7_1 C -1.3829774248 0.3751174121 -1.1290342774 C3 -0.1393062000 2 S0_1 S -1.1713663625 0.4332918316 -0.9822739075 S2 -0.0456008000 3 C9_1 C -0.9504300165 0.3022307381 -0.9536704985 C3 -0.4854364000 2 N1_1 N -1.2056178915 0.1483963180 -1.1772209141 N 0.6580224000 2 C4_1 C -1.4437882085 0.2413644325 -1.2340012651 C3 -0.0094750000 2 C6_1 C -1.5165603463 0.3850902106 -1.1857742489 C3 -0.1201610000 2 H7_1 H -1.3626007896 0.4306817387 -1.0905837256 H 0.1201610000 0 C11_1 C -1.0257284837 0.4374785452 -0.9035731741 C3 0.0995224000 2 C0_1 C -0.8618712026 0.2180939944 -0.9565680061 C2 0.5043514000 1 C10_1 C -0.9163603847 0.3640897422 -0.8963623473 C3 -0.1193350000 2 O0_1 O -1.0949690584 0.1255912061 -1.1237975387 O1 -0.3770620000 2 O1_1 O -1.2285936484 0.1017113863 -1.2304717435 O1 -0.3770620000 2 C5_1 C -1.5494813710 0.3174398800 -1.2383654099 C3 -0.1201610000 2 H4_1 H -1.4636099068 0.1879992943 -1.2739174951 H 0.1201610000 0 H6_1 H -1.5956286363 0.4473357611 -1.1891355786 H 0.1201610000 0 C1_1 C -1.0359598793 0.5128099188 -0.8541565897 C4 -0.1639421000 3 N2_1 N -0.7908589880 0.1466795557 -0.9581477375 N -0.4826460000 1 H8_1 H -0.8126732419 0.3537691940 -0.8516240334 H 0.1201610000 0 H5_1 H -1.6566428300 0.3245434382 -1.2821311112 H 0.1201610000 0 H1_1 H -0.9155043457 0.5256417756 -0.8180946520 H 0.0677642000 0 H2_1 H -1.0816510608 0.5815440638 -0.8784426412 H 0.0677642000 0 H3_1 H -1.1175742976 0.4903477370 -0.8253748072 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_169 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4406277694 _cell_length_b 21.5510019627 _cell_length_c 15.4954850064 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.8814654308 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0274259382 0.1362944927 0.8928254453 S2 -0.0456008000 3 C8_0 C -0.8004301665 0.1201703059 0.8597132416 C3 0.4517458000 2 C11_0 C -1.0855909406 0.0585390232 0.8991361230 C3 0.0995224000 2 N0_0 N -0.6653549565 0.1625771080 0.8429654169 N -0.5066723000 2 C9_0 C -0.7717013094 0.0556163453 0.8525345028 C3 -0.4854364000 2 C1_0 C -1.2784998903 0.0402167279 0.9273818584 C4 -0.1639421000 3 C10_0 C -0.9359266603 0.0215532647 0.8763075328 C3 -0.1193350000 2 C2_0 C -0.6657906106 0.2261255072 0.8431965085 C3 0.4659746000 2 H0_0 H -0.5382678741 0.1453608018 0.8282294009 H 0.3325750000 0 C0_0 C -0.5984383170 0.0262642001 0.8194020775 C2 0.5043514000 1 H1_0 H -1.3745996619 0.0332610307 1.0109652243 H 0.0677642000 0 H2_0 H -1.2715473971 -0.0031500103 0.8884275631 H 0.0677642000 0 H3_0 H -1.3405280305 0.0753649822 0.9033233512 H 0.0677642000 0 H8_0 H -0.9401756870 -0.0288500117 0.8759016813 H 0.1201610000 0 C3_0 C -0.5097664717 0.2597611277 0.8331919482 C3 -0.3694294000 2 C7_0 C -0.8156123299 0.2620041186 0.8534453246 C3 -0.1393062000 2 N2_0 N -0.4573381464 -0.0006332100 0.7908638665 N -0.4826460000 1 N1_0 N -0.3517199715 0.2297614883 0.8264755298 N 0.6580224000 2 C4_0 C -0.5062353980 0.3249431394 0.8306189113 C3 -0.0094750000 2 C6_0 C -0.8093085625 0.3261732336 0.8514322221 C3 -0.1201610000 2 H7_0 H -0.9370941168 0.2395542596 0.8600646923 H 0.1201610000 0 O0_0 O -0.3380894887 0.1710875485 0.8184962383 O1 -0.3770620000 2 O1_0 O -0.2307641946 0.2615391350 0.8287370829 O1 -0.3770620000 2 C5_0 C -0.6537226012 0.3583725918 0.8392969408 C3 -0.1201610000 2 H4_0 H -0.3821979786 0.3477123956 0.8202109166 H 0.1201610000 0 H6_0 H -0.9276002861 0.3514023833 0.8582392534 H 0.1201610000 0 H5_0 H -0.6464912081 0.4087914889 0.8338618300 H 0.1201610000 0 H5_1 H -1.4492765499 0.1388425032 1.0891705784 H 0.1201610000 0 C5_1 C -1.5396578708 0.1754275213 1.0907315138 C3 -0.1201610000 2 C4_1 C -1.7076855315 0.1609847073 1.1000954028 C3 -0.0094750000 2 C6_1 C -1.4884703505 0.2380065654 1.0851224403 C3 -0.1201610000 2 C3_1 C -1.8268088620 0.2080164311 1.1037261171 C3 -0.3694294000 2 H4_1 H -1.7524823681 0.1131462238 1.1045283686 H 0.1201610000 0 C7_1 C -1.6042542148 0.2850716456 1.0895554675 C3 -0.1393062000 2 H6_1 H -1.3562425447 0.2502379377 1.0775632311 H 0.1201610000 0 N1_1 N -1.9971866663 0.1884458124 1.1126752722 N 0.6580224000 2 C2_1 C -1.7769346884 0.2722500153 1.0986270347 C3 0.4659746000 2 H7_1 H -1.5560034587 0.3325173615 1.0842834239 H 0.1201610000 0 O0_1 O -2.0428037539 0.1324494967 1.1276533419 O1 -0.3770620000 2 O1_1 O -2.0987965648 0.2282287748 1.1042647948 O1 -0.3770620000 2 N0_1 N -1.8939709194 0.3176111975 1.1022206795 N -0.5066723000 2 C8_1 C -1.8879730708 0.3809302459 1.1063580215 C3 0.4517458000 2 H0_1 H -2.0076768009 0.2987361058 1.1030594727 H 0.3325750000 0 S0_1 S -1.7259624397 0.4253084428 1.1138500824 S2 -0.0456008000 3 C9_1 C -2.0225602022 0.4196825580 1.1068921017 C3 -0.4854364000 2 C11_1 C -1.8356080683 0.4946327154 1.1188473878 C3 0.0995224000 2 C0_1 C -2.1702018642 0.3961740271 1.0993892774 C2 0.5043514000 1 C10_1 C -1.9905988375 0.4839314776 1.1142162175 C3 -0.1193350000 2 C1_1 C -1.7591502142 0.5545856422 1.1298134657 C4 -0.1639421000 3 N2_1 N -2.2897647434 0.3751693502 1.0915046405 N -0.4826460000 1 H8_1 H -2.0837467969 0.5201002086 1.1178931240 H 0.1201610000 0 H1_1 H -1.6188039232 0.5482768215 1.1170445511 H 0.0677642000 0 H2_1 H -1.8522520726 0.5741955136 1.2075255002 H 0.0677642000 0 H3_1 H -1.7451028871 0.5887764681 1.0733516176 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_170 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9085194421 _cell_length_b 78.2573424611 _cell_length_c 7.7716328060 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.1830727834 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4975193507 0.0805150485 0.5473058865 S2 -0.0456008000 3 C8_0 C -0.3546641060 0.0755624185 0.7621597608 C3 0.4517458000 2 C11_0 C -0.3194640568 0.1009230384 0.5673205703 C3 0.0995224000 2 N0_0 N -0.4107912914 0.0607568940 0.8479662512 N -0.5066723000 2 C9_0 C -0.1673909162 0.0893043899 0.8450320440 C3 -0.4854364000 2 C1_0 C -0.3495876790 0.1128618969 0.4164804595 C4 -0.1639421000 3 C10_0 C -0.1535207604 0.1035902898 0.7322071371 C3 -0.1193350000 2 C2_0 C -0.5895041314 0.0461469232 0.7955540465 C3 0.4659746000 2 H0_0 H -0.3091320237 0.0601448236 0.9787393235 H 0.3325750000 0 C0_0 C -0.0040354364 0.0886386213 1.0182645652 C2 0.5043514000 1 H1_0 H -0.2153306223 0.1248501371 0.4563669097 H 0.0677642000 0 H2_0 H -0.6200532531 0.1158677528 0.3666638060 H 0.0677642000 0 H3_0 H -0.2347104121 0.1073166847 0.3081926508 H 0.0677642000 0 H8_0 H -0.0220504246 0.1154424179 0.7737337938 H 0.1201610000 0 C3_0 C -0.6176819916 0.0326999177 0.9183203740 C3 -0.3694294000 2 C7_0 C -0.7537961499 0.0433935285 0.6237528089 C3 -0.1393062000 2 N2_0 N 0.1369712029 0.0878896737 1.1615938873 N -0.4826460000 1 N1_0 N -0.4657139874 0.0337023646 1.0974371645 N 0.6580224000 2 C4_0 C -0.7956509626 0.0175488702 0.8663347780 C3 -0.0094750000 2 C6_0 C -0.9326527286 0.0284553312 0.5761775478 C3 -0.1201610000 2 H7_0 H -0.7413040686 0.0530678592 0.5244720095 H 0.1201610000 0 O0_0 O -0.2825882428 0.0465661607 1.1499688137 O1 -0.3770620000 2 O1_0 O -0.5142403270 0.0218308082 1.1982136938 O1 -0.3770620000 2 C5_0 C -0.9531993796 0.0153040232 0.6973188019 C3 -0.1201610000 2 H4_0 H -0.8015021486 0.0076759254 0.9640608228 H 0.1201610000 0 H6_0 H -1.0594310985 0.0271113442 0.4425751395 H 0.1201610000 0 H5_0 H -1.0931340664 0.0035399522 0.6602805587 H 0.1201610000 0 H8_1 H -0.6666572457 0.1341890497 0.6807314432 H 0.1201610000 0 C10_1 C -0.5359746940 0.1460613252 0.7222417855 C3 -0.1193350000 2 C9_1 C -0.5226398012 0.1603445902 0.6093608675 C3 -0.4854364000 2 C11_1 C -0.3703126463 0.1487487340 0.8871497222 C3 0.0995224000 2 C0_1 C -0.6858594223 0.1609996887 0.4361005518 C2 0.5043514000 1 C8_1 C -0.3363844638 0.1741177687 0.6922282500 C3 0.4517458000 2 S0_1 S -0.1934223500 0.1691835465 0.9071431552 S2 -0.0456008000 3 C1_1 C -0.3394490739 0.1367985693 1.0379071327 C4 -0.1639421000 3 N2_1 N -0.8265411651 0.1617530515 0.2927150596 N -0.4826460000 1 N0_1 N -0.2824935828 0.1889508672 0.6064298143 N -0.5066723000 2 H1_1 H -0.0687957643 0.1338463884 1.0878512305 H 0.0677642000 0 H2_1 H -0.4550436601 0.1423043566 1.1461508309 H 0.0677642000 0 H3_1 H -0.4726236555 0.1247867693 0.9978545408 H 0.0677642000 0 C2_1 C -0.1052811207 0.2035998390 0.6584003812 C3 0.4659746000 2 H0_1 H -0.3879688442 0.1896145537 0.4761649971 H 0.3325750000 0 C3_1 C -0.0886348461 0.2172683556 0.5366588309 C3 -0.3694294000 2 C7_1 C 0.0673881844 0.2062133489 0.8288297249 C3 -0.1393062000 2 N1_1 N -0.2570751287 0.2165419632 0.3603215516 N 0.6580224000 2 C4_1 C 0.0921506521 0.2323844022 0.5873623423 C3 -0.0094750000 2 C6_1 C 0.2479044006 0.2211284609 0.8753846992 C3 -0.1201610000 2 H7_1 H 0.0621096457 0.1964029686 0.9274590894 H 0.1201610000 0 O0_1 O -0.2328161644 0.2289780449 0.2622897806 O1 -0.3770620000 2 O1_1 O -0.4299756581 0.2033809915 0.3070295369 O1 -0.3770620000 2 C5_1 C 0.2621165921 0.2343601433 0.7544000005 C3 -0.1201610000 2 H4_1 H 0.0926527750 0.2424181615 0.4907263581 H 0.1201610000 0 H6_1 H 0.3809914757 0.2224136631 1.0079257261 H 0.1201610000 0 H5_1 H 0.4077911810 0.2460107989 0.7896168653 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_171 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 13.8671278666 _cell_length_b 7.4747667866 _cell_length_c 23.3811828592 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.2860594582 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3287933937 0.9681504450 0.6681241543 S2 -0.0456008000 3 C8_0 C -0.2118717700 1.0377542846 0.6409733526 C3 0.4517458000 2 C11_0 C -0.3077002771 0.9742850742 0.7395174583 C3 0.0995224000 2 N0_0 N -0.1743617983 1.0676655166 0.5841765540 N -0.5066723000 2 C9_0 C -0.1586516173 1.0649706513 0.6868306710 C3 -0.4854364000 2 C1_0 C -0.3872755908 0.9234794676 0.7871469467 C4 -0.1639421000 3 C10_0 C -0.2143937750 1.0290953455 0.7422891341 C3 -0.1193350000 2 C2_0 C -0.2107165362 1.0352713869 0.5337796573 C3 0.4659746000 2 H0_0 H -0.1049767526 1.1221579254 0.5758585816 H 0.3325750000 0 C0_0 C -0.0602980597 1.1197543960 0.6790028051 C2 0.5043514000 1 H1_0 H -0.3567976501 0.8873731753 0.8262093200 H 0.0677642000 0 H2_0 H -0.4286671178 0.8071181358 0.7755089463 H 0.0677642000 0 H3_0 H -0.4384799281 1.0350003487 0.7984861050 H 0.0677642000 0 H8_0 H -0.1838480016 1.0442130931 0.7822790716 H 0.1201610000 0 C3_0 C -0.1541690818 1.0791211779 0.4788629461 C3 -0.3694294000 2 C7_0 C -0.3034443813 0.9590190566 0.5322625898 C3 -0.1393062000 2 N2_0 N 0.0213649757 1.1659323517 0.6735733340 N -0.4826460000 1 N1_0 N -0.0605317074 1.1635354963 0.4735345269 N 0.6580224000 2 C4_0 C -0.1887965197 1.0400960616 0.4268004484 C3 -0.0094750000 2 C6_0 C -0.3369780499 0.9245701383 0.4805014344 C3 -0.1201610000 2 H7_0 H -0.3504889518 0.9230322697 0.5720947438 H 0.1201610000 0 O0_0 O -0.0249350701 1.2016458795 0.5190028930 O1 -0.3770620000 2 O1_0 O -0.0155090002 1.1987303207 0.4247140903 O1 -0.3770620000 2 C5_0 C -0.2792594713 0.9627740732 0.4273182029 C3 -0.1201610000 2 H4_0 H -0.1412178961 1.0709881741 0.3866807889 H 0.1201610000 0 H6_0 H -0.4085526788 0.8633938475 0.4816725461 H 0.1201610000 0 H5_0 H -0.3054007735 0.9290799997 0.3870856508 H 0.1201610000 0 C0_1 C -0.4440949166 1.4108332988 0.6712883485 C2 0.5043514000 1 N2_1 N -0.5264184588 1.3693431075 0.6758771745 N -0.4826460000 1 C9_1 C -0.3449402740 1.4606108214 0.6645934262 C3 -0.4854364000 2 C8_1 C -0.2880822172 1.4833266720 0.6099571004 C3 0.4517458000 2 C10_1 C -0.2916151696 1.4945306508 0.7112115292 C3 -0.1193350000 2 S0_1 S -0.1714751833 1.5478937206 0.6179568424 S2 -0.0456008000 3 N0_1 N -0.3227973707 1.4527665805 0.5590594065 N -0.5066723000 2 C11_1 C -0.1967978709 1.5434761852 0.6929636996 C3 0.0995224000 2 H8_1 H -0.3243906470 1.4798263553 0.7563185191 H 0.1201610000 0 C2_1 C -0.2813226633 1.4754661355 0.5025110100 C3 0.4659746000 2 H0_1 H -0.3930162111 1.4021019181 0.5619112168 H 0.3325750000 0 C1_1 C -0.1172706631 1.5868931387 0.7272064049 C4 -0.1639421000 3 C3_1 C -0.3339197773 1.4252209174 0.4566058842 C3 -0.3694294000 2 C7_1 C -0.1871309503 1.5481915412 0.4859417879 C3 -0.1393062000 2 H1_1 H -0.0619651180 1.6741796309 0.7028271971 H 0.0677642000 0 H2_1 H -0.0799791001 1.4650172165 0.7386502460 H 0.0677642000 0 H3_1 H -0.1470628368 1.6566022608 0.7673147965 H 0.0677642000 0 N1_1 N -0.4269602625 1.3390909737 0.4669955655 N 0.6580224000 2 C4_1 C -0.2947624041 1.4569067529 0.3984343763 C3 -0.0094750000 2 C6_1 C -0.1493839025 1.5751981233 0.4284018734 C3 -0.1201610000 2 H7_1 H -0.1430554662 1.5895213666 0.5182959647 H 0.1201610000 0 O0_1 O -0.4685429954 1.3183524507 0.5189300587 O1 -0.3770620000 2 O1_1 O -0.4658168941 1.2848318095 0.4255367461 O1 -0.3770620000 2 C5_1 C -0.2035145089 1.5323309448 0.3841677817 C3 -0.1201610000 2 H4_1 H -0.3399886827 1.4233841683 0.3658265759 H 0.1201610000 0 H6_1 H -0.0773702311 1.6349139609 0.4176525410 H 0.1201610000 0 H5_1 H -0.1738653473 1.5623269269 0.3394444974 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_172 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3945385558 _cell_length_b 11.0012234000 _cell_length_c 13.4822764677 _cell_angle_alpha 92.4015291629 _cell_angle_beta 86.0114281675 _cell_angle_gamma 106.8107327070 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8025813925 0.2886077735 0.1649846929 S2 -0.0456008000 3 C8_0 C 0.7467411730 0.3743842684 0.0758005122 C3 0.4517458000 2 C11_0 C 0.6557994146 0.1480016868 0.1317342849 C3 0.0995224000 2 N0_0 N 0.8127897577 0.5010277055 0.0574159500 N -0.5066723000 2 C9_0 C 0.6180419980 0.2948850918 0.0218165247 C3 -0.4854364000 2 C1_0 C 0.6463397754 0.0276371583 0.1819987177 C4 -0.1639421000 3 C10_0 C 0.5668017327 0.1673916257 0.0556221997 C3 -0.1193350000 2 C2_0 C 0.9251512638 0.5964347031 0.1057130453 C3 0.4659746000 2 H0_0 H 0.7632418677 0.5357723207 0.0003024362 H 0.3325750000 0 C0_0 C 0.5520001841 0.3385529478 -0.0582383353 C2 0.5043514000 1 H1_0 H 0.7441242735 -0.0142325058 0.1506353148 H 0.0677642000 0 H2_0 H 0.5254336705 -0.0423455862 0.1709347014 H 0.0677642000 0 H3_0 H 0.6592678057 0.0421171303 0.2625027232 H 0.0677642000 0 H8_0 H 0.4650179055 0.0939398271 0.0243560176 H 0.1201610000 0 C3_0 C 0.9504100076 0.7258928177 0.0792815828 C3 -0.3694294000 2 C7_0 C 1.0188225717 0.5756367041 0.1830096364 C3 -0.1393062000 2 N2_0 N 0.5006716844 0.3760415230 -0.1257235820 N -0.4826460000 1 N1_0 N 0.8548021544 0.7603453653 0.0074743587 N 0.6580224000 2 C4_0 C 1.0670255578 0.8259687828 0.1261473560 C3 -0.0094750000 2 C6_0 C 1.1326420061 0.6754579564 0.2284987413 C3 -0.1201610000 2 H7_0 H 1.0041793812 0.4799967978 0.2077590940 H 0.1201610000 0 O0_0 O 0.8492644943 0.8727584809 0.0063469105 O1 -0.3770620000 2 O1_0 O 0.7768988973 0.6764900123 -0.0530325551 O1 -0.3770620000 2 C5_0 C 1.1590387212 0.8011970649 0.1997061408 C3 -0.1201610000 2 H4_0 H 1.0820407243 0.9219589322 0.1017828773 H 0.1201610000 0 H6_0 H 1.2027809456 0.6554837450 0.2875390972 H 0.1201610000 0 H5_0 H 1.2499842830 0.8775348063 0.2367046731 H 0.1201610000 0 H2_1 H 1.0894310162 0.1929812388 0.2522794690 H 0.0677642000 0 C1_1 C 1.1852928250 0.1424961196 0.2444663266 C4 -0.1639421000 3 C11_1 C 1.3252489980 0.2007732088 0.3094083362 C3 0.0995224000 2 H1_1 H 1.1270123995 0.0438738960 0.2662318069 H 0.0677642000 0 H3_1 H 1.2269550046 0.1431964132 0.1654364015 H 0.0677642000 0 S0_1 S 1.4317829891 0.3617154829 0.3027249131 S2 -0.0456008000 3 C10_1 C 1.3856788680 0.1443313963 0.3807766705 C3 -0.1193350000 2 C8_1 C 1.5575106909 0.3550154011 0.3975695341 C3 0.4517458000 2 C9_1 C 1.5178917751 0.2302352486 0.4316045873 C3 -0.4854364000 2 H8_1 H 1.3381240773 0.0438358627 0.3977415665 H 0.1201610000 0 N0_1 N 1.6766179671 0.4535871003 0.4383418490 N -0.5066723000 2 C0_1 C 1.5950312788 0.1955143421 0.5109659810 C2 0.5043514000 1 C2_1 C 1.7333756792 0.5801377934 0.4176920923 C3 0.4659746000 2 H0_1 H 1.7361765015 0.4323009137 0.4972836303 H 0.3325750000 0 N2_1 N 1.6568613349 0.1665842582 0.5780264639 N -0.4826460000 1 C3_1 C 1.8570228685 0.6645264358 0.4765461502 C3 -0.3694294000 2 C7_1 C 1.6757248226 0.6345935299 0.3395481533 C3 -0.1393062000 2 N1_1 N 1.9257772798 0.6224306751 0.5583258844 N 0.6580224000 2 C4_1 C 1.9146327407 0.7950001828 0.4568533681 C3 -0.0094750000 2 C6_1 C 1.7327621412 0.7634593931 0.3224370900 C3 -0.1201610000 2 H7_1 H 1.5859787217 0.5764189525 0.2898474491 H 0.1201610000 0 O0_1 O 1.8743502692 0.5063090330 0.5816896801 O1 -0.3770620000 2 O1_1 O 2.0344906478 0.7001449020 0.6058971117 O1 -0.3770620000 2 C5_1 C 1.8521799286 0.8451219086 0.3813389982 C3 -0.1201610000 2 H4_1 H 2.0097578924 0.8539032989 0.5030525595 H 0.1201610000 0 H6_1 H 1.6828720806 0.7998417883 0.2613621575 H 0.1201610000 0 H5_1 H 1.8958488116 0.9465643410 0.3674411852 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_173 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2449421029 _cell_length_b 3.9260415098 _cell_length_c 41.6101043255 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.1144792970 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6097297607 0.1677376592 -0.8381469391 S2 -0.0456008000 3 C8_0 C 0.3827470148 0.0179372500 -0.8480832361 C3 0.4517458000 2 C11_0 C 0.6302366223 0.0382177575 -0.7977262809 C3 0.0995224000 2 N0_0 N 0.2656596008 0.0390804960 -0.8776984631 N -0.5066723000 2 C9_0 C 0.3271893121 -0.1353759903 -0.8208098719 C3 -0.4854364000 2 C1_0 C 0.8046481270 0.1054470347 -0.7737549373 C4 -0.1639421000 3 C10_0 C 0.4696897153 -0.1187931771 -0.7924254801 C3 -0.1193350000 2 C2_0 C 0.2891127075 0.1733742033 -0.9071063472 C3 0.4659746000 2 H0_0 H 0.1320921971 -0.0620539271 -0.8790410589 H 0.3325750000 0 C0_0 C 0.1523083766 -0.2962324928 -0.8224055470 C2 0.5043514000 1 H1_0 H 0.8259659242 0.3793907960 -0.7692019000 H 0.0677642000 0 H2_0 H 0.9288866300 0.0101692294 -0.7826137518 H 0.0677642000 0 H3_0 H 0.7962263705 -0.0206966671 -0.7505048638 H 0.0677642000 0 H8_0 H 0.4532488927 -0.2243372221 -0.7689302371 H 0.1201610000 0 C3_0 C 0.1390379492 0.1547271390 -0.9346128382 C3 -0.3694294000 2 C7_0 C 0.4561704810 0.3329853620 -0.9123464384 C3 -0.1393062000 2 N2_0 N 0.0074654139 -0.4347314439 -0.8243380228 N -0.4826460000 1 N1_0 N -0.0368902167 -0.0074255789 -0.9331906792 N 0.6580224000 2 C4_0 C 0.1607337798 0.2891423754 -0.9650149098 C3 -0.0094750000 2 C6_0 C 0.4735576214 0.4676664197 -0.9424394523 C3 -0.1201610000 2 H7_0 H 0.5753202550 0.3536160596 -0.8925214168 H 0.1201610000 0 O0_0 O -0.0657650323 -0.1343042224 -0.9064698262 O1 -0.3770620000 2 O1_0 O -0.1584123000 -0.0243742881 -0.9584327852 O1 -0.3770620000 2 C5_0 C 0.3253291276 0.4465269717 -0.9691226776 C3 -0.1201610000 2 H4_0 H 0.0439310410 0.2626333939 -0.9851335463 H 0.1201610000 0 H6_0 H 0.6041995351 0.5937265308 -0.9450599378 H 0.1201610000 0 H5_0 H 0.3383353952 0.5535062315 -0.9927604576 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_174 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 23.4342607580 _cell_length_b 3.9314842330 _cell_length_c 29.9484563337 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.4784174036 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8158248531 0.8582881229 0.8758828859 S2 -0.0456008000 3 C8_0 C 0.7956578270 0.7527656794 0.9220257915 C3 0.4517458000 2 C11_0 C 0.8957229441 0.6859803489 0.9129424596 C3 0.0995224000 2 N0_0 N 0.7373883954 0.8217679932 0.9205285560 N -0.5066723000 2 C9_0 C 0.8491566168 0.5807701460 0.9642363491 C3 -0.4854364000 2 C1_0 C 0.9436811213 0.7024083017 0.8944834631 C4 -0.1639421000 3 C10_0 C 0.9052964282 0.5454756858 0.9581403494 C3 -0.1193350000 2 C2_0 C 0.6796421534 0.9825516091 0.8842960189 C3 0.4659746000 2 H0_0 H 0.7345354267 0.7395882697 0.9522632346 H 0.3325750000 0 C0_0 C 0.8464704267 0.4529363166 1.0069871703 C2 0.5043514000 1 H1_0 H 0.9224912827 0.5873925070 0.8555809262 H 0.0677642000 0 H2_0 H 0.9897250143 0.5654916723 0.9220337199 H 0.0677642000 0 H3_0 H 0.9568989370 0.9660611752 0.8916462240 H 0.0677642000 0 H8_0 H 0.9504991461 0.4100876288 0.9861521885 H 0.1201610000 0 C3_0 C 0.6252474998 1.0122995802 0.8931466624 C3 -0.3694294000 2 C7_0 C 0.6697957523 1.1247232533 0.8374306887 C3 -0.1393062000 2 N2_0 N 0.8437412253 0.3424857003 1.0421774573 N -0.4826460000 1 N1_0 N 0.6278222154 0.8763229917 0.9385948725 N 0.6580224000 2 C4_0 C 0.5652312706 1.1719210936 0.8561073285 C3 -0.0094750000 2 C6_0 C 0.6105993814 1.2857667339 0.8018476942 C3 -0.1201610000 2 H7_0 H 0.7090725367 1.1096604466 0.8284478835 H 0.1201610000 0 O0_0 O 0.6800901664 0.7228323336 0.9730675543 O1 -0.3770620000 2 O1_0 O 0.5782745735 0.9090429782 0.9433212773 O1 -0.3770620000 2 C5_0 C 0.5575554883 1.3084401879 0.8108278802 C3 -0.1201610000 2 H4_0 H 0.5249786086 1.1842788135 0.8639885645 H 0.1201610000 0 H6_0 H 0.6058396824 1.3959790164 0.7666575479 H 0.1201610000 0 H5_0 H 0.5108029171 1.4327469168 0.7827566655 H 0.1201610000 0 N2_1 N 0.8477654081 1.1705204584 0.7893738421 N -0.4826460000 1 C0_1 C 0.8525083896 1.3003714339 0.7562165457 C2 0.5043514000 1 C9_1 C 0.8561223038 1.4514228304 0.7151841719 C3 -0.4854364000 2 C8_1 C 0.8010563140 1.6144392734 0.6728867229 C3 0.4517458000 2 C10_1 C 0.9136242124 1.4502522012 0.7103776464 C3 -0.1193350000 2 S0_1 S 0.8210629730 1.7494305462 0.6278636452 S2 -0.0456008000 3 N0_1 N 0.7421489239 1.6659812988 0.6712185207 N -0.5066723000 2 C11_1 C 0.9028443692 1.6023729613 0.6655050576 C3 0.0995224000 2 H8_1 H 0.9610225958 1.3344198057 0.7391242052 H 0.1201610000 0 C2_1 C 0.6838024937 1.8230685820 0.6349960271 C3 0.4659746000 2 H0_1 H 0.7412570233 1.5983244070 0.7043483296 H 0.3325750000 0 C1_1 C 0.9506151246 1.6460862366 0.6472303176 C4 -0.1639421000 3 C3_1 C 0.6328858301 1.8886667667 0.6468746017 C3 -0.3694294000 2 C7_1 C 0.6701796311 1.9260139853 0.5851522749 C3 -0.1393062000 2 H1_1 H 0.9308720963 1.5295890234 0.6085240898 H 0.0677642000 0 H2_1 H 0.9985528392 1.5249347748 0.6750717242 H 0.0677642000 0 H3_1 H 0.9599750656 1.9158556596 0.6437940347 H 0.0677642000 0 N1_1 N 0.6384870670 1.7803615266 0.6947472088 N 0.6580224000 2 C4_1 C 0.5736030468 2.0584621465 0.6107364537 C3 -0.0094750000 2 C6_1 C 0.6112173802 2.0905547007 0.5500356904 C3 -0.1201610000 2 H7_1 H 0.7051761446 1.8676602153 0.5727266444 H 0.1201610000 0 O0_1 O 0.6893657419 1.6123652958 0.7278738357 O1 -0.3770620000 2 O1_1 O 0.5925619147 1.8491844733 0.7026976851 O1 -0.3770620000 2 C5_1 C 0.5626494401 2.1610993618 0.5628052363 C3 -0.1201610000 2 H4_1 H 0.5365364413 2.1064512844 0.6213920746 H 0.1201610000 0 H6_1 H 0.6026944504 2.1626239372 0.5118875815 H 0.1201610000 0 H5_1 H 0.5163966834 2.2919101966 0.5354268531 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_175 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.2880072790 _cell_length_b 8.1523739212 _cell_length_c 21.7829895858 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.6624969034 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0657442572 0.6926238715 0.4598505435 S2 -0.0456008000 3 C8_0 C -0.1381813450 0.8314855925 0.4232265254 C3 0.4517458000 2 C11_0 C -0.0784034975 0.8019921147 0.5286927708 C3 0.0995224000 2 N0_0 N -0.1526445233 0.8313906415 0.3615408615 N -0.5066723000 2 C9_0 C -0.1703757455 0.9581329098 0.4637328226 C3 -0.4854364000 2 C1_0 C -0.0308126617 0.7399610213 0.5835426643 C4 -0.1639421000 3 C10_0 C -0.1349467697 0.9406359265 0.5234354071 C3 -0.1193350000 2 C2_0 C -0.1461068551 0.7023465526 0.3209714468 C3 0.4659746000 2 H0_0 H -0.1535597341 0.9429817590 0.3392405125 H 0.3325750000 0 C0_0 C -0.2308063113 1.0866128628 0.4443170545 C2 0.5043514000 1 H1_0 H -0.0425883758 0.8295537126 0.6211440099 H 0.0677642000 0 H2_0 H 0.0509263572 0.7208484695 0.5733328150 H 0.0677642000 0 H3_0 H -0.0635223789 0.6217819889 0.5994999662 H 0.0677642000 0 H8_0 H -0.1504457109 1.0298910288 0.5602779435 H 0.1201610000 0 C3_0 C -0.1279941925 0.7285050578 0.2559560995 C3 -0.3694294000 2 C7_0 C -0.1574049228 0.5385659659 0.3413746222 C3 -0.1393062000 2 N2_0 N -0.2806674099 1.1903523385 0.4254594303 N -0.4826460000 1 N1_0 N -0.1117116785 0.8893933483 0.2299467397 N 0.6580224000 2 C4_0 C -0.1205412431 0.5953727976 0.2147480784 C3 -0.0094750000 2 C6_0 C -0.1491965897 0.4091678187 0.3002328089 C3 -0.1201610000 2 H7_0 H -0.1757835736 0.5146418162 0.3902788452 H 0.1201610000 0 O0_0 O -0.1302537860 1.0139475792 0.2638250952 O1 -0.3770620000 2 O1_0 O -0.0785832633 0.9028188025 0.1747527837 O1 -0.3770620000 2 C5_0 C -0.1301441431 0.4365028344 0.2365431589 C3 -0.1201610000 2 H4_0 H -0.1081735235 0.6229859677 0.1657273225 H 0.1201610000 0 H6_0 H -0.1598076638 0.2845912987 0.3176133399 H 0.1201610000 0 H5_0 H -0.1243739332 0.3326125013 0.2050633258 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_176 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.7706588751 _cell_length_b 7.2059024146 _cell_length_c 19.0712500103 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.2041874682 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9450009718 0.5618829778 0.8222345906 S2 -0.0456008000 3 C8_0 C -0.9654783201 0.6572541976 0.9082095757 C3 0.4517458000 2 C11_0 C -1.0353059749 0.6230647245 0.8092054146 C3 0.0995224000 2 N0_0 N -0.9196867559 0.6579319628 0.9559703417 N -0.5066723000 2 C9_0 C -1.0405313781 0.7343744863 0.9256126536 C3 -0.4854364000 2 C1_0 C -1.0564306314 0.5724762794 0.7408604667 C4 -0.1639421000 3 C10_0 C -1.0789175973 0.7136754349 0.8688478920 C3 -0.1193350000 2 C2_0 C -0.8431236635 0.6150789199 0.9488773463 C3 0.4659746000 2 H0_0 H -0.9443283822 0.7148559561 1.0066727604 H 0.3325750000 0 C0_0 C -1.0727729349 0.8200459891 0.9929122514 C2 0.5043514000 1 H1_0 H -1.0717007085 0.4246096837 0.7406341112 H 0.0677642000 0 H2_0 H -1.0091858126 0.6006471793 0.6923357751 H 0.0677642000 0 H3_0 H -1.1073141657 0.6533902419 0.7363996503 H 0.0677642000 0 H8_0 H -1.1373644147 0.7654550532 0.8729389900 H 0.1201610000 0 C3_0 C -0.8096008809 0.6406064943 1.0092504309 C3 -0.3694294000 2 C7_0 C -0.7932206104 0.5480393541 0.8839326413 C3 -0.1393062000 2 N2_0 N -1.0979872677 0.8880364194 1.0498793910 N -0.4826460000 1 N1_0 N -0.8528688789 0.7135073168 1.0776127511 N 0.6580224000 2 C4_0 C -0.7306059652 0.6013200602 1.0026294042 C3 -0.0094750000 2 C6_0 C -0.7151520487 0.5146337621 0.8781412638 C3 -0.1201610000 2 H7_0 H -0.8158167376 0.5263980130 0.8367121171 H 0.1201610000 0 O0_0 O -0.9234237099 0.7608302127 1.0857196299 O1 -0.3770620000 2 O1_0 O -0.8205294136 0.7313644122 1.1281258991 O1 -0.3770620000 2 C5_0 C -0.6832168505 0.5412205628 0.9374222684 C3 -0.1201610000 2 H4_0 H -0.7068306389 0.6234272046 1.0491168209 H 0.1201610000 0 H6_0 H -0.6773722219 0.4696345199 0.8265365267 H 0.1201610000 0 H5_0 H -0.6216517042 0.5165055065 0.9320756212 H 0.1201610000 0 H6_1 H -0.8178288049 0.9839360369 0.8368192215 H 0.1201610000 0 C6_1 C -0.7545219679 0.9777503493 0.8194254065 C3 -0.1201610000 2 C5_1 C -0.7158263274 0.9198697074 0.7491881339 C3 -0.1201610000 2 C7_1 C -0.7135774014 1.0307318798 0.8688497640 C3 -0.1393062000 2 C4_1 C -0.6354410169 0.9212440823 0.7288394860 C3 -0.0094750000 2 H5_1 H -0.7482663453 0.8768816247 0.7105799751 H 0.1201610000 0 C2_1 C -0.6314310662 1.0288583874 0.8509413499 C3 0.4659746000 2 H7_1 H -0.7462268913 1.0788332368 0.9219542039 H 0.1201610000 0 C3_1 C -0.5926919151 0.9763467585 0.7780577071 C3 -0.3694294000 2 H4_1 H -0.6037861713 0.8803229958 0.6743745462 H 0.1201610000 0 N0_1 N -0.5895349842 1.0774886399 0.8992913793 N -0.5066723000 2 N1_1 N -0.5095738257 0.9771762371 0.7513259019 N 0.6580224000 2 C8_1 C -0.6126794833 1.1179307513 0.9718603150 C3 0.4517458000 2 H0_1 H -0.5304170366 1.0821734884 0.8749868894 H 0.3325750000 0 O0_1 O -0.4675723410 1.0173182521 0.7940026010 O1 -0.3770620000 2 O1_1 O -0.4796719388 0.9380565742 0.6864842562 O1 -0.3770620000 2 S0_1 S -0.7001939336 1.0598194571 1.0314742069 S2 -0.0456008000 3 C9_1 C -0.5632360781 1.1990221305 1.0099336523 C3 -0.4854364000 2 C11_1 C -0.6710585267 1.1387641509 1.1064876391 C3 0.0995224000 2 C0_1 C -0.4877746259 1.2608238333 0.9752682108 C2 0.5043514000 1 C10_1 C -0.5972255484 1.2090469329 1.0861972061 C3 -0.1193350000 2 C1_1 C -0.7241340301 1.1231076245 1.1807151906 C4 -0.1639421000 3 N2_1 N -0.4251534392 1.3112914486 0.9454497632 N -0.4826460000 1 H8_1 H -0.5670846640 1.2666207525 1.1241689141 H 0.1201610000 0 H1_1 H -0.7550194930 0.9896196461 1.1885569984 H 0.0677642000 0 H2_1 H -0.6895974778 1.1346730850 1.2206372570 H 0.0677642000 0 H3_1 H -0.7678088312 1.2348257215 1.1920836454 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_177 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 15.4068991575 _cell_length_b 19.0891575236 _cell_length_c 4.0120241346 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3925968527 0.2086293011 0.5287591155 S2 -0.0456008000 3 C8_0 C 0.2863046364 0.2244415882 0.4120544323 C3 0.4517458000 2 C11_0 C 0.3679528684 0.1266047894 0.6923600849 C3 0.0995224000 2 N0_0 N 0.2550132801 0.2817614115 0.2441464504 N -0.5066723000 2 C9_0 C 0.2335144113 0.1676522523 0.5029025864 C3 -0.4854364000 2 C1_0 C 0.4377583477 0.0818094985 0.8355539106 C4 -0.1639421000 3 C10_0 C 0.2812304101 0.1128286566 0.6614740415 C3 -0.1193350000 2 C2_0 C 0.2940740726 0.3428580334 0.1464744250 C3 0.4659746000 2 H0_0 H 0.1911692354 0.2793193598 0.1630716072 H 0.3325750000 0 C0_0 C 0.1440847904 0.1638724837 0.4316957565 C2 0.5043514000 1 H1_0 H 0.4763751828 0.1100456940 1.0223403205 H 0.0677642000 0 H2_0 H 0.4831469528 0.0641780407 0.6415635141 H 0.0677642000 0 H3_0 H 0.4089599823 0.0356030143 0.9547123274 H 0.0677642000 0 H8_0 H 0.2511026752 0.0649563400 0.7519986595 H 0.1201610000 0 C3_0 C 0.2467105951 0.3934051403 -0.0462775651 C3 -0.3694294000 2 C7_0 C 0.3804688662 0.3602704348 0.2295618116 C3 -0.1393062000 2 N2_0 N 0.0700349229 0.1593541412 0.3684414308 N -0.4826460000 1 N1_0 N 0.1598027948 0.3814217640 -0.1621542325 N 0.6580224000 2 C4_0 C 0.2850389006 0.4572575110 -0.1389716858 C3 -0.0094750000 2 C6_0 C 0.4168639626 0.4233194693 0.1342563096 C3 -0.1201610000 2 H7_0 H 0.4203956003 0.3252533710 0.3783977044 H 0.1201610000 0 O0_0 O 0.1209852462 0.3253958325 -0.0814085920 O1 -0.3770620000 2 O1_0 O 0.1244093694 0.4262112919 -0.3440001991 O1 -0.3770620000 2 C5_0 C 0.3694632378 0.4728346712 -0.0499667018 C3 -0.1201610000 2 H4_0 H 0.2459538572 0.4933511364 -0.2854046338 H 0.1201610000 0 H6_0 H 0.4836727674 0.4334509050 0.2087552843 H 0.1201610000 0 H5_0 H 0.3983569219 0.5225055276 -0.1251559381 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_178 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9514318854 _cell_length_b 7.2139544589 _cell_length_c 82.6538921797 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.9216819279 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4652618650 0.6558310711 -0.2956510831 S2 -0.0456008000 3 C8_0 C -0.3093042953 0.8718663726 -0.3005986548 C3 0.4517458000 2 C11_0 C -0.3418576402 0.6783014758 -0.2754563940 C3 0.0995224000 2 N0_0 N -0.3272387514 0.9587219837 -0.3153271526 N -0.5066723000 2 C9_0 C -0.1575332722 0.9557215702 -0.2869737469 C3 -0.4854364000 2 C1_0 C -0.4183217719 0.5315798129 -0.2633612614 C4 -0.1639421000 3 C10_0 C -0.1803349112 0.8434988157 -0.2728359110 C3 -0.1193350000 2 C2_0 C -0.4652350024 0.9071902726 -0.3299424737 C3 0.4659746000 2 H0_0 H -0.2258277403 1.0913548838 -0.3159023603 H 0.3325750000 0 C0_0 C 0.0020980536 1.1298405535 -0.2875601105 C2 0.5043514000 1 H1_0 H -0.2808800123 0.4023758389 -0.2658183596 H 0.0677642000 0 H2_0 H -0.6885568764 0.4966874775 -0.2635423615 H 0.0677642000 0 H3_0 H -0.3484611308 0.5816446592 -0.2512122644 H 0.0677642000 0 H8_0 H -0.0784218267 0.8851559938 -0.2610980441 H 0.1201610000 0 C3_0 C -0.4539467329 1.0325626762 -0.3434227729 C3 -0.3694294000 2 C7_0 C -0.6221478229 0.7337514921 -0.3327187077 C3 -0.1393062000 2 N2_0 N 0.1386090223 1.2737761768 -0.2882526412 N -0.4826460000 1 N1_0 N -0.2920117389 1.2101626861 -0.3425101059 N 0.6580224000 2 C4_0 C -0.5968525714 0.9831773916 -0.3584931774 C3 -0.0094750000 2 C6_0 C -0.7624066565 0.6881068474 -0.3476530417 C3 -0.1201610000 2 H7_0 H -0.6344244124 0.6319506024 -0.3230451306 H 0.1201610000 0 O0_0 O -0.1583278005 1.2635883735 -0.3292492133 O1 -0.3770620000 2 O1_0 O -0.2812580286 1.3091388665 -0.3548682435 O1 -0.3770620000 2 C5_0 C -0.7514350028 0.8132403612 -0.3606716745 C3 -0.1201610000 2 H4_0 H -0.5828688598 1.0821079824 -0.3683722819 H 0.1201610000 0 H6_0 H -0.8848689849 0.5536197291 -0.3491460812 H 0.1201610000 0 H5_0 H -0.8636613915 0.7781761328 -0.3723880850 H 0.1201610000 0 H5_1 H -0.3665284399 0.5514983889 -0.3789967102 H 0.1201610000 0 C5_1 C -0.2608978133 0.5165598448 -0.3906893346 C3 -0.1201610000 2 C4_1 C -0.1082270329 0.3464690896 -0.3928560282 C3 -0.0094750000 2 C6_1 C -0.2787066916 0.6420060674 -0.4036893724 C3 -0.1201610000 2 C3_1 C 0.0261189823 0.2973075113 -0.4078986348 C3 -0.3694294000 2 H4_1 H -0.0892052638 0.2472649961 -0.3829909233 H 0.1201610000 0 C7_1 C -0.1467135817 0.5966221895 -0.4185929042 C3 -0.1393062000 2 H6_1 H -0.4001357512 0.7765070104 -0.4022041016 H 0.1201610000 0 N1_1 N 0.1868154330 0.1194791556 -0.4088044048 N 0.6580224000 2 C2_1 C 0.0082127193 0.4231193333 -0.4213536067 C3 0.4659746000 2 H7_1 H -0.1642204582 0.6985797894 -0.4282591849 H 0.1201610000 0 O0_1 O 0.3112318289 0.0657822539 -0.4220649651 O1 -0.3770620000 2 O1_1 O 0.2057395011 0.0205886461 -0.3964350072 O1 -0.3770620000 2 N0_1 N 0.1384565207 0.3718235630 -0.4359358344 N -0.5066723000 2 C8_1 C 0.1509345644 0.4594086062 -0.4506179460 C3 0.4517458000 2 H0_1 H 0.2385390183 0.2387818876 -0.4353705528 H 0.3325750000 0 S0_1 S -0.0032650812 0.6765343426 -0.4555581730 S2 -0.0456008000 3 C9_1 C 0.2949564600 0.3754168847 -0.4641975060 C3 -0.4854364000 2 C11_1 C 0.1113986558 0.6548647083 -0.4757047577 C3 0.0995224000 2 C0_1 C 0.4572756018 0.2019941327 -0.4635263588 C2 0.5043514000 1 C10_1 C 0.2666223112 0.4882730214 -0.4783158171 C3 -0.1193350000 2 C1_1 C 0.0408915765 0.8056403051 -0.4876144938 C4 -0.1639421000 3 N2_1 N 0.5980222324 0.0592152616 -0.4627259726 N -0.4826460000 1 H8_1 H 0.3597590475 0.4451676214 -0.4900288924 H 0.1201610000 0 H1_1 H -0.2309253889 0.8358465933 -0.4887086327 H 0.0677642000 0 H2_1 H 0.1662473075 0.9352727185 -0.4839927152 H 0.0677642000 0 H3_1 H 0.1329921371 0.7643100063 -0.4995460694 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_179 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1404534902 _cell_length_b 12.3772212452 _cell_length_c 12.8977776413 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.9247906458 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4381086553 0.2503442629 -0.0643885989 S2 -0.0456008000 3 C8_0 C -0.6083257365 0.2248314618 -0.0202681114 C3 0.4517458000 2 C11_0 C -0.3591393900 0.3612004328 0.0254886268 C3 0.0995224000 2 N0_0 N -0.7391777968 0.1471520679 -0.0600104555 N -0.5066723000 2 C9_0 C -0.6014156424 0.3003206585 0.0626299125 C3 -0.4854364000 2 C1_0 C -0.2003636973 0.4241335693 0.0299182350 C4 -0.1639421000 3 C10_0 C -0.4598407094 0.3771378841 0.0870698277 C3 -0.1193350000 2 C2_0 C -0.7526942043 0.0547346567 -0.1210304100 C3 0.4659746000 2 H0_0 H -0.8511577951 0.1573885258 -0.0418247319 H 0.3325750000 0 C0_0 C -0.7188433976 0.2958986143 0.1179190255 C2 0.5043514000 1 H1_0 H -0.2131295492 0.4495839363 -0.0546488697 H 0.0677642000 0 H2_0 H -0.0755171093 0.3771837477 0.0691511978 H 0.0677642000 0 H3_0 H -0.1869277841 0.4969814267 0.0811827699 H 0.0677642000 0 H8_0 H -0.4325639301 0.4412075623 0.1496303732 H 0.1201610000 0 C3_0 C -0.9150150123 -0.0078711660 -0.1599726682 C3 -0.3694294000 2 C7_0 C -0.6117830982 0.0154160398 -0.1480160300 C3 -0.1393062000 2 N2_0 N -0.8152339372 0.2906864299 0.1648927682 N -0.4826460000 1 N1_0 N -1.0702283936 0.0250620797 -0.1423254090 N 0.6580224000 2 C4_0 C -0.9293828809 -0.1052278696 -0.2194405769 C3 -0.0094750000 2 C6_0 C -0.6296346980 -0.0797497854 -0.2077984612 C3 -0.1201610000 2 H7_0 H -0.4848968352 0.0589243434 -0.1198120381 H 0.1201610000 0 O0_0 O -1.2132309691 -0.0267041729 -0.1881225390 O1 -0.3770620000 2 O1_0 O -1.0608715861 0.1070251624 -0.0806648502 O1 -0.3770620000 2 C5_0 C -0.7883252474 -0.1413790206 -0.2435223789 C3 -0.1201610000 2 H4_0 H -1.0525940893 -0.1518198750 -0.2428710484 H 0.1201610000 0 H6_0 H -0.5163225151 -0.1070123067 -0.2255321792 H 0.1201610000 0 H5_0 H -0.7996412811 -0.2175537687 -0.2882881934 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_180 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 79.9830657229 _cell_length_b 3.8584232376 _cell_length_c 15.2347199298 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.6248138003 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0443793771 0.5550695036 0.0848979918 S2 -0.0456008000 3 C8_0 C 0.0498375158 0.4441981246 -0.0225950858 C3 0.4517458000 2 C11_0 C 0.0238542591 0.4188319008 0.0753173696 C3 0.0995224000 2 N0_0 N 0.0649957475 0.5128939685 -0.0650099546 N -0.5066723000 2 C9_0 C 0.0360641105 0.3038804938 -0.0639463430 C3 -0.4854364000 2 C1_0 C 0.0117446594 0.4334963193 0.1522814175 C4 -0.1639421000 3 C10_0 C 0.0213773272 0.2944943015 -0.0072171906 C3 -0.1193350000 2 C2_0 C 0.0800326931 0.5927166704 -0.0295247597 C3 0.4659746000 2 H0_0 H 0.0652571041 0.5439847846 -0.1324068660 H 0.3325750000 0 C0_0 C 0.0367583636 0.1801835452 -0.1510113351 C2 0.5043514000 1 H1_0 H 0.0093048175 0.7009673416 0.1738923952 H 0.0677642000 0 H2_0 H 0.0166678845 0.2936985163 0.2085034705 H 0.0677642000 0 H3_0 H -0.0001925039 0.3161702095 0.1351649153 H 0.0677642000 0 H8_0 H 0.0094671677 0.1928119000 -0.0275382474 H 0.1201610000 0 C3_0 C 0.0933381000 0.7463025340 -0.0819412653 C3 -0.3694294000 2 C7_0 C 0.0831718642 0.5273273004 0.0594676718 C3 -0.1393062000 2 N2_0 N 0.0371898862 0.0699358876 -0.2227278344 N -0.4826460000 1 N1_0 N 0.0918268525 0.8224620102 -0.1735312612 N 0.6580224000 2 C4_0 C 0.1085510266 0.8347027931 -0.0446473822 C3 -0.0094750000 2 C6_0 C 0.0982684563 0.6145044122 0.0947256481 C3 -0.1201610000 2 H7_0 H 0.0738194460 0.3951554942 0.1011588915 H 0.1201610000 0 O0_0 O 0.0792180338 0.7123469105 -0.2125535430 O1 -0.3770620000 2 O1_0 O 0.1030312405 0.9944274464 -0.2127149493 O1 -0.3770620000 2 C5_0 C 0.1110465309 0.7718660214 0.0430326958 C3 -0.1201610000 2 H4_0 H 0.1182300105 0.9537001316 -0.0868052244 H 0.1201610000 0 H6_0 H 0.1000305991 0.5577228388 0.1637042782 H 0.1201610000 0 H5_0 H 0.1228872791 0.8446664222 0.0704746695 H 0.1201610000 0 H4_1 H 0.1333747549 0.3790679046 0.1531990632 H 0.1201610000 0 C4_1 C 0.1428157298 0.3472719234 0.2018715452 C3 -0.0094750000 2 C3_1 C 0.1580751219 0.1927208387 0.1744853528 C3 -0.3694294000 2 C5_1 C 0.1399541559 0.4520018411 0.2878563512 C3 -0.1201610000 2 N1_1 N 0.1596735859 0.0866127687 0.0842666601 N 0.6580224000 2 C2_1 C 0.1710681335 0.1412049794 0.2353741923 C3 0.4659746000 2 C6_1 C 0.1524102506 0.3958586387 0.3485664728 C3 -0.1201610000 2 H5_1 H 0.1281457669 0.5751501711 0.3076703876 H 0.1201610000 0 O0_1 O 0.1727707718 -0.0709424172 0.0566196278 O1 -0.3770620000 2 O1_1 O 0.1479961990 0.1477809100 0.0347147659 O1 -0.3770620000 2 N0_1 N 0.1859848296 -0.0019375973 0.2070606345 N -0.5066723000 2 C7_1 C 0.1675243185 0.2438357965 0.3231844746 C3 -0.1393062000 2 H6_1 H 0.1503028521 0.4711201755 0.4170682702 H 0.1201610000 0 C8_1 C 0.2007675540 -0.0509220194 0.2476976049 C3 0.4517458000 2 H0_1 H 0.1858371208 -0.0698423750 0.1411543729 H 0.3325750000 0 H7_1 H 0.1765499246 0.1976211099 0.3733503088 H 0.1201610000 0 S0_1 S 0.2055142335 0.0666344543 0.3532360798 S2 -0.0456008000 3 C9_1 C 0.2147609940 -0.2018685487 0.2040633093 C3 -0.4854364000 2 C11_1 C 0.2260796583 -0.0756698011 0.3394813608 C3 0.0995224000 2 C0_1 C 0.2141713200 -0.3339055031 0.1181351920 C2 0.5043514000 1 C10_1 C 0.2290288926 -0.2105998670 0.2572315729 C3 -0.1193350000 2 C1_1 C 0.2379046858 -0.0469731523 0.4122057224 C4 -0.1639421000 3 N2_1 N 0.2132410854 -0.4473871663 0.0471418815 N -0.4826460000 1 H8_1 H 0.2410180372 -0.3192856556 0.2351108223 H 0.1201610000 0 H1_1 H 0.2327711659 -0.1741040593 0.4719301435 H 0.0677642000 0 H2_1 H 0.2498347780 -0.1711970567 0.3926012144 H 0.0677642000 0 H3_1 H 0.2404076308 0.2242674042 0.4291192642 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_181 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 14.6735800168 _cell_length_b 20.6337926846 _cell_length_c 3.9048372197 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2958046541 0.1324973230 0.0816143421 S2 -0.0456008000 3 C8_0 C 0.1818616387 0.1446461269 0.1678569932 C3 0.4517458000 2 C11_0 C 0.2773270097 0.0548158856 -0.0745485587 C3 0.0995224000 2 N0_0 N 0.1430904186 0.2002052611 0.2959565919 N -0.5066723000 2 C9_0 C 0.1311549596 0.0897385275 0.0728771614 C3 -0.4854364000 2 C1_0 C 0.3562203218 0.0154914440 -0.1970927737 C4 -0.1639421000 3 C10_0 C 0.1866898749 0.0390395272 -0.0636038826 C3 -0.1193350000 2 C2_0 C 0.1807425310 0.2541084306 0.4454572413 C3 0.4659746000 2 H0_0 H 0.0727300709 0.2037890827 0.2832846518 H 0.3325750000 0 C0_0 C 0.0357444129 0.0860201545 0.1131240903 C2 0.5043514000 1 H1_0 H 0.3320079106 -0.0323814955 -0.2773708731 H 0.0677642000 0 H2_0 H 0.4077441571 0.0083692264 0.0042949541 H 0.0677642000 0 H3_0 H 0.3909828916 0.0389351774 -0.4133254033 H 0.0677642000 0 H8_0 H 0.1584748441 -0.0070849040 -0.1487067553 H 0.1201610000 0 C3_0 C 0.1238574637 0.3068703583 0.5538283460 C3 -0.3694294000 2 C7_0 C 0.2752459017 0.2611012185 0.5042683434 C3 -0.1393062000 2 N2_0 N -0.0435038953 0.0841711689 0.1479553579 N -0.4826460000 1 N1_0 N 0.0274072498 0.3075260748 0.5031869583 N 0.6580224000 2 C4_0 C 0.1615984129 0.3617759333 0.7143750261 C3 -0.0094750000 2 C6_0 C 0.3107903257 0.3157343901 0.6595654901 C3 -0.1201610000 2 H7_0 H 0.3225321748 0.2231824684 0.4291840762 H 0.1201610000 0 O0_0 O -0.0179830320 0.3553096568 0.5994431348 O1 -0.3770620000 2 O1_0 O -0.0105784287 0.2594296835 0.3584021040 O1 -0.3770620000 2 C5_0 C 0.2541731585 0.3667671254 0.7669611302 C3 -0.1201610000 2 H4_0 H 0.1145586873 0.3996479796 0.7928799860 H 0.1201610000 0 H6_0 H 0.3840535081 0.3189122331 0.6995808726 H 0.1201610000 0 H5_0 H 0.2839822934 0.4089463905 0.8911830372 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_182 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.2552048417 _cell_length_b 8.4670657319 _cell_length_c 27.3976393183 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.2389474673 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0691542538 0.6129053974 -0.7080255030 S2 -0.0456008000 3 C8_0 C -0.0865013809 0.8065009300 -0.6932037461 C3 0.4517458000 2 C11_0 C -0.1519737447 0.5632376248 -0.7152858203 C3 0.0995224000 2 N0_0 N -0.0413767120 0.9259871929 -0.6864213842 N -0.5066723000 2 C9_0 C -0.1550961554 0.8291558864 -0.6922410009 C3 -0.4854364000 2 C1_0 C -0.1718406970 0.4006179646 -0.7300763528 C4 -0.1639421000 3 C10_0 C -0.1912539633 0.6897374989 -0.7055341358 C3 -0.1193350000 2 C2_0 C 0.0260622266 0.9241499881 -0.6805492037 C3 0.4659746000 2 H0_0 H -0.0595190098 1.0402697706 -0.6865893282 H 0.3325750000 0 C0_0 C -0.1855752819 0.9707780579 -0.6781927279 C2 0.5043514000 1 H1_0 H -0.1481114203 0.3645612904 -0.7637080715 H 0.0677642000 0 H2_0 H -0.2255527814 0.3965960276 -0.7364407331 H 0.0677642000 0 H3_0 H -0.1587651314 0.3134060365 -0.7016829119 H 0.0677642000 0 H8_0 H -0.2448754173 0.6847678828 -0.7077018787 H 0.1201610000 0 C3_0 C 0.0625436569 1.0696083964 -0.6780079178 C3 -0.3694294000 2 C7_0 C 0.0631445354 0.7829071769 -0.6762242456 C3 -0.1393062000 2 N2_0 N -0.2124823487 1.0857546797 -0.6658562456 N -0.4826460000 1 N1_0 N 0.0315280983 1.2211261100 -0.6824250784 N 0.6580224000 2 C4_0 C 0.1315884765 1.0688307377 -0.6701445221 C3 -0.0094750000 2 C6_0 C 0.1312735340 0.7849228533 -0.6702373425 C3 -0.1201610000 2 H7_0 H 0.0381917174 0.6691583423 -0.6768839394 H 0.1201610000 0 O0_0 O -0.0308493654 1.2287583615 -0.6893888975 O1 -0.3770620000 2 O1_0 O 0.0657441653 1.3433983154 -0.6793069173 O1 -0.3770620000 2 C5_0 C 0.1659682743 0.9283112889 -0.6668042666 C3 -0.1201610000 2 H4_0 H 0.1564009876 1.1821282294 -0.6657208534 H 0.1201610000 0 H6_0 H 0.1583413556 0.6738433757 -0.6675081055 H 0.1201610000 0 H5_0 H 0.2194007618 0.9277484763 -0.6610549495 H 0.1201610000 0 C7_1 C -0.0736327553 0.6402138097 -0.5717627735 C3 -0.1393062000 2 C2_1 C -0.0361719673 0.4992553952 -0.5723270360 C3 0.4659746000 2 C6_1 C -0.1418266193 0.6380752765 -0.5775408794 C3 -0.1201610000 2 H7_1 H -0.0489728734 0.7540059409 -0.5682693587 H 0.1201610000 0 N0_1 N 0.0313791730 0.4966914968 -0.5672841429 N -0.5066723000 2 C3_1 C -0.0723561784 0.3544764956 -0.5790729103 C3 -0.3694294000 2 C5_1 C -0.1762710388 0.4956058431 -0.5847101966 C3 -0.1201610000 2 H6_1 H -0.1692474626 0.7488519140 -0.5775211444 H 0.1201610000 0 C8_1 C 0.0766964358 0.6138581308 -0.5576447488 C3 0.4517458000 2 H0_1 H 0.0495037211 0.3829665806 -0.5709734113 H 0.3325750000 0 N1_1 N -0.0408760768 0.2029027630 -0.5791647271 N 0.6580224000 2 C4_1 C -0.1415378038 0.3554290990 -0.5856951642 C3 -0.0094750000 2 H5_1 H -0.2297809567 0.4968673212 -0.5899728227 H 0.1201610000 0 S0_1 S 0.0600272029 0.8060074160 -0.5407033316 S2 -0.0456008000 3 C9_1 C 0.1452319108 0.5905291418 -0.5588418788 C3 -0.4854364000 2 O0_1 O -0.0751545817 0.0809935963 -0.5829658882 O1 -0.3770620000 2 O1_1 O 0.0217078374 0.1950653480 -0.5748568027 O1 -0.3770620000 2 H4_1 H -0.1661928495 0.2429412195 -0.5925007111 H 0.1201610000 0 C11_1 C 0.1431732266 0.8544579517 -0.5333766040 C3 0.0995224000 2 C0_1 C 0.1747384307 0.4483469529 -0.5735210712 C2 0.5043514000 1 C10_1 C 0.1819185846 0.7284135759 -0.5447423639 C3 -0.1193350000 2 C1_1 C 0.1628053325 1.0157216401 -0.5166394958 C4 -0.1639421000 3 N2_1 N 0.2001041990 0.3315872625 -0.5860667469 N -0.4826460000 1 H8_1 H 0.2356085544 0.7323085610 -0.5434394936 H 0.1201610000 0 H1_1 H 0.2165307917 1.0213464337 -0.5101442241 H 0.0677642000 0 H2_1 H 0.1491547639 1.1062553596 -0.5438970670 H 0.0677642000 0 H3_1 H 0.1392938667 1.0460939142 -0.4824157128 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_183 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 30.7728163293 _cell_length_b 19.4346788750 _cell_length_c 3.9433016228 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5705318131 0.1586058073 0.3467476884 S2 -0.0456008000 3 C8_0 C -0.5200807058 0.1904182226 0.2367842361 C3 0.4517458000 2 C11_0 C -0.5591716671 0.0778045194 0.1790010496 C3 0.0995224000 2 N0_0 N -0.5032452617 0.2537121921 0.3159866876 N -0.5066723000 2 C9_0 C -0.4956757049 0.1399710367 0.0675862050 C3 -0.4854364000 2 C1_0 C -0.5919066899 0.0212916444 0.1944208470 C4 -0.1639421000 3 C10_0 C -0.5184317834 0.0762001762 0.0398826615 C3 -0.1193350000 2 C2_0 C -0.5212006146 0.3091286953 0.4784029698 C3 0.4659746000 2 H0_0 H -0.4701696559 0.2603892454 0.2771680315 H 0.3325750000 0 C0_0 C -0.4539990470 0.1534554511 -0.0635347317 C2 0.5043514000 1 H1_0 H -0.5999615262 0.0075220759 0.4571910195 H 0.0677642000 0 H2_0 H -0.5789150930 -0.0247495889 0.0691564325 H 0.0677642000 0 H3_0 H -0.6223067443 0.0363454733 0.0686634488 H 0.0677642000 0 H8_0 H -0.5050111990 0.0311187295 -0.0858201063 H 0.1201610000 0 C3_0 C -0.4940427090 0.3642811039 0.5935179069 C3 -0.3694294000 2 C7_0 C -0.5662299596 0.3154025429 0.5412564538 C3 -0.1393062000 2 N2_0 N -0.4198187589 0.1668688962 -0.1768888246 N -0.4826460000 1 N1_0 N -0.4478399059 0.3647076086 0.5448850686 N 0.6580224000 2 C4_0 C -0.5119451867 0.4211602143 0.7639231369 C3 -0.0094750000 2 C6_0 C -0.5831796998 0.3720499253 0.7077701760 C3 -0.1201610000 2 H7_0 H -0.5887079640 0.2765780704 0.4479790690 H 0.1201610000 0 O0_0 O -0.4303183419 0.3188061332 0.3630999349 O1 -0.3770620000 2 O1_0 O -0.4258305849 0.4108210824 0.6828307049 O1 -0.3770620000 2 C5_0 C -0.5561184331 0.4256004971 0.8210388668 C3 -0.1201610000 2 H4_0 H -0.4897117614 0.4611048826 0.8489655864 H 0.1201610000 0 H6_0 H -0.6180917998 0.3745030272 0.7510676846 H 0.1201610000 0 H5_0 H -0.5695477356 0.4700085890 0.9528729097 H 0.1201610000 0 N2_1 N -0.6617172989 0.1144831229 0.6888487805 N -0.4826460000 1 C0_1 C -0.6986592996 0.1184755510 0.7581163641 C2 0.5043514000 1 C9_1 C -0.7433872191 0.1221182865 0.8308864270 C3 -0.4854364000 2 C8_1 C -0.7695421697 0.1782132357 0.7377397452 C3 0.4517458000 2 C10_1 C -0.7676493381 0.0679643649 0.9850581240 C3 -0.1193350000 2 S0_1 S -0.8231713923 0.1619308031 0.8406415057 S2 -0.0456008000 3 N0_1 N -0.7525591108 0.2358086225 0.5860504300 N -0.5066723000 2 C11_1 C -0.8112587651 0.0809070078 1.0046505840 C3 0.0995224000 2 H8_1 H -0.7527835146 0.0205789445 1.0744987392 H 0.1201610000 0 C2_1 C -0.7712762096 0.2943897725 0.4596155562 C3 0.4659746000 2 H0_1 H -0.7191082415 0.2364192376 0.5508977003 H 0.3325750000 0 C1_1 C -0.8462923029 0.0350811838 1.1345663266 C4 -0.1639421000 3 C3_1 C -0.7445720976 0.3464198239 0.3060886792 C3 -0.3694294000 2 C7_1 C -0.8164189429 0.3074938262 0.4712210914 C3 -0.1393062000 2 H1_1 H -0.8318222146 -0.0064597989 1.2853627305 H 0.0677642000 0 H2_1 H -0.8696691160 0.0630078625 1.2935192102 H 0.0677642000 0 H3_1 H -0.8646091496 0.0115627616 0.9252667379 H 0.0677642000 0 N1_1 N -0.6982764394 0.3403411780 0.2771706853 N 0.6580224000 2 C4_1 C -0.7631813508 0.4068810947 0.1741667528 C3 -0.0094750000 2 C6_1 C -0.8338948939 0.3675350940 0.3416267139 C3 -0.1201610000 2 H7_1 H -0.8385588918 0.2706984045 0.5864667225 H 0.1201610000 0 O0_1 O -0.6772748470 0.3873948024 0.1376616425 O1 -0.3770620000 2 O1_1 O -0.6794063083 0.2873903923 0.3944694005 O1 -0.3770620000 2 C5_1 C -0.8074269997 0.4179418714 0.1914158487 C3 -0.1201610000 2 H4_1 H -0.7413041073 0.4442623112 0.0606924338 H 0.1201610000 0 H6_1 H -0.8689022694 0.3744664811 0.3589897895 H 0.1201610000 0 H5_1 H -0.8214779774 0.4649919807 0.0889119017 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_184 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.2546137314 _cell_length_b 3.9690127184 _cell_length_c 40.8549829535 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.4103930290 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5039540296 0.9279349052 0.1604182288 S2 -0.0456008000 3 C8_0 C -0.7183120772 1.0820525064 0.1507177742 C3 0.4517458000 2 C11_0 C -0.5272288214 1.0586460447 0.2009537366 C3 0.0995224000 2 N0_0 N -0.8038752184 1.0585870790 0.1213390871 N -0.5066723000 2 C9_0 C -0.8025830549 1.2383609893 0.1781144880 C3 -0.4854364000 2 C1_0 C -0.3794876970 0.9925757606 0.2247428978 C4 -0.1639421000 3 C10_0 C -0.6919385580 1.2201634674 0.2063923863 C3 -0.1193350000 2 C2_0 C -0.7506526423 0.9195965453 0.0918766683 C3 0.4659746000 2 H0_0 H -0.9361787498 1.1576963911 0.1204133391 H 0.3325750000 0 C0_0 C -0.9744565716 1.4012460521 0.1767987985 C2 0.5043514000 1 H1_0 H -0.3556293295 0.7217720986 0.2280680732 H 0.0677642000 0 H2_0 H -0.4196756895 1.1027755908 0.2485125231 H 0.0677642000 0 H3_0 H -0.2482884620 1.1042984263 0.2162281039 H 0.0677642000 0 H8_0 H -0.7331508097 1.3292059548 0.2298983630 H 0.1201610000 0 C3_0 C -0.8737944461 0.9283198235 0.0649624914 C3 -0.3694294000 2 C7_0 C -0.5774561313 0.7643024798 0.0860545472 C3 -0.1393062000 2 N2_0 N -1.1163173135 1.5404442622 0.1750102350 N -0.4826460000 1 N1_0 N -1.0510469341 1.0888282933 0.0670107565 N 0.6580224000 2 C4_0 C -0.8224853878 0.7848959164 0.0346090850 C3 -0.0094750000 2 C6_0 C -0.5299856178 0.6230062915 0.0559859490 C3 -0.1201610000 2 H7_0 H -0.4773572633 0.7539634493 0.1053505705 H 0.1201610000 0 O0_0 O -1.1480472832 1.0972773796 0.0422811607 O1 -0.3770620000 2 O1_0 O -1.1059200768 1.2234976698 0.0937253145 O1 -0.3770620000 2 C5_0 C -0.6528584962 0.6318508530 0.0300041498 C3 -0.1201610000 2 H4_0 H -0.9196396096 0.7971161848 0.0148787485 H 0.1201610000 0 H6_0 H -0.3958355591 0.5016104832 0.0528228398 H 0.1201610000 0 H5_0 H -0.6162830254 0.5191913683 0.0064194998 H 0.1201610000 0 H4_1 H -0.7223121931 0.7807646832 0.2665350870 H 0.1201610000 0 C4_1 C -0.8270749053 0.7869546919 0.2860824407 C3 -0.0094750000 2 C3_1 C -0.7838835550 0.6402480281 0.3162412716 C3 -0.3694294000 2 C5_1 C -0.9966751025 0.9352081588 0.2816724816 C3 -0.1201610000 2 N1_1 N -0.6063983940 0.4824143458 0.3179385269 N 0.6580224000 2 C2_1 C -0.9149197478 0.6428690128 0.3432158812 C3 0.4659746000 2 C6_1 C -1.1271209879 0.9383453708 0.3077523040 C3 -0.1201610000 2 H5_1 H -1.0285414742 1.0482154897 0.2582261646 H 0.1201610000 0 O0_1 O -0.5026466025 0.4787774261 0.2930837885 O1 -0.3770620000 2 O1_1 O -0.5585032495 0.3452528000 0.3444650025 O1 -0.3770620000 2 N0_1 N -0.8694912687 0.5013698568 0.3725078382 N -0.5066723000 2 C7_1 C -1.0873659423 0.7954170592 0.3376540878 C3 -0.1393062000 2 H6_1 H -1.2610402320 1.0571372340 0.3047865315 H 0.1201610000 0 C8_1 C -0.9634340811 0.4743532257 0.4019351072 C3 0.4517458000 2 H0_1 H -0.7364151832 0.4045568076 0.3713869831 H 0.3325750000 0 H7_1 H -1.1932165860 0.8016012899 0.3570125697 H 0.1201610000 0 S0_1 S -1.1814061290 0.6244456095 0.4118314914 S2 -0.0456008000 3 C9_1 C -0.8865552797 0.3173149349 0.4291890369 C3 -0.4854364000 2 C11_1 C -1.1695903536 0.4905235682 0.4522346049 C3 0.0995224000 2 C0_1 C -0.7138973053 0.1557088680 0.4276569515 C2 0.5043514000 1 C10_1 C -1.0057007905 0.3316337392 0.4575395621 C3 -0.1193350000 2 C1_1 C -1.3243002106 0.5549800117 0.4761577081 C4 -0.1639421000 3 N2_1 N -0.5714220641 0.0167664755 0.4257762133 N -0.4826460000 1 H8_1 H -0.9707736193 0.2230491296 0.4810070261 H 0.1201610000 0 H1_1 H -1.2969466524 0.4271357017 0.4993568171 H 0.0677642000 0 H2_1 H -1.4556048706 0.4620716284 0.4670123137 H 0.0677642000 0 H3_1 H -1.3417468948 0.8254233299 0.4810358898 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_185 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0294348281 _cell_length_b 7.6247965665 _cell_length_c 12.3353716288 _cell_angle_alpha 90.1289104159 _cell_angle_beta 113.0304726562 _cell_angle_gamma 117.9074364192 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8235928999 0.1897244998 0.7852195791 S2 -0.0456008000 3 C8_0 C 0.6767646628 -0.0654313810 0.7800974848 C3 0.4517458000 2 C11_0 C 0.8007819578 0.1411368246 0.6409921871 C3 0.0995224000 2 N0_0 N 0.6202395873 -0.1465600800 0.8676118947 N -0.5066723000 2 C9_0 C 0.6130884680 -0.1839390143 0.6688226083 C3 -0.4854364000 2 C1_0 C 0.9032756043 0.3136887611 0.5889129120 C4 -0.1639421000 3 C10_0 C 0.6845221244 -0.0635847740 0.5907144675 C3 -0.1193350000 2 C2_0 C 0.6960274197 -0.0642135415 0.9872148190 C3 0.4659746000 2 H0_0 H 0.4952322514 -0.2947968302 0.8419669749 H 0.3325750000 0 C0_0 C 0.5000215918 -0.3985619017 0.6421141286 C2 0.5043514000 1 H1_0 H 1.0751272002 0.3985382445 0.6419273173 H 0.0677642000 0 H2_0 H 0.8469799913 0.4214178882 0.5843163396 H 0.0677642000 0 H3_0 H 0.8663533409 0.2537316671 0.4964917658 H 0.0677642000 0 H8_0 H 0.6524663110 -0.1305363899 0.5017488410 H 0.1201610000 0 C3_0 C 0.5917007223 -0.1757528844 1.0567568389 C3 -0.3694294000 2 C7_0 C 0.8776188691 0.1295616563 1.0483936829 C3 -0.1393062000 2 N2_0 N 0.4078177116 -0.5771266387 0.6221349530 N -0.4826460000 1 N1_0 N 0.3999262412 -0.3688737025 1.0041839072 N 0.6580224000 2 C4_0 C 0.6735528534 -0.0982597592 1.1810938493 C3 -0.0094750000 2 C6_0 C 0.9525193828 0.2051568773 1.1701797325 C3 -0.1201610000 2 H7_0 H 0.9655033514 0.2212196776 1.0013676685 H 0.1201610000 0 O0_0 O 0.3282146171 -0.4540215311 0.8947036998 O1 -0.3770620000 2 O1_0 O 0.3058193002 -0.4499314088 1.0660263741 O1 -0.3770620000 2 C5_0 C 0.8526568696 0.0909655915 1.2379929877 C3 -0.1201610000 2 H4_0 H 0.5932300571 -0.1928559312 1.2306090876 H 0.1201610000 0 H6_0 H 1.0941802197 0.3549200260 1.2131256247 H 0.1201610000 0 H5_0 H 0.9174424153 0.1490092274 1.3346834461 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_186 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 82.0430108140 _cell_length_b 3.8771048871 _cell_length_c 15.0503062794 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.2171751770 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2941657326 0.5713371396 -0.1109041424 S2 -0.0456008000 3 C8_0 C -0.2989198732 0.4480582165 -0.2133633302 C3 0.4517458000 2 C11_0 C -0.2737433373 0.4315786230 -0.1410601747 C3 0.0995224000 2 N0_0 N -0.3136554859 0.4906771183 -0.2424057502 N -0.5066723000 2 C9_0 C -0.2850389012 0.2968004777 -0.2683269975 C3 -0.4854364000 2 C1_0 C -0.2619617045 0.4667986133 -0.0773308994 C4 -0.1639421000 3 C10_0 C -0.2708583648 0.2920756822 -0.2260643637 C3 -0.1193350000 2 C2_0 C -0.3284613799 0.6327412269 -0.2022860953 C3 0.4659746000 2 H0_0 H -0.3139448736 0.4131290981 -0.3081251756 H 0.3325750000 0 C0_0 C -0.2856528489 0.1588300306 -0.3541011489 C2 0.5043514000 1 H1_0 H -0.2501538621 0.3417626800 -0.1063036219 H 0.0677642000 0 H2_0 H -0.2669878777 0.3448066484 -0.0121055909 H 0.0677642000 0 H3_0 H -0.2594721910 0.7381340115 -0.0637046626 H 0.0677642000 0 H8_0 H -0.2589691012 0.1833598672 -0.2577040855 H 0.1201610000 0 C3_0 C -0.3416057347 0.6669631204 -0.2526093379 C3 -0.3694294000 2 C7_0 C -0.3317509404 0.7513207594 -0.1119341931 C3 -0.1393062000 2 N2_0 N -0.2866102794 0.0399568637 -0.4245442159 N -0.4826460000 1 N1_0 N -0.3402538017 0.5455416732 -0.3437769529 N 0.6580224000 2 C4_0 C -0.3568185948 0.8177821003 -0.2131197123 C3 -0.0094750000 2 C6_0 C -0.3468209829 0.8987302934 -0.0744129489 C3 -0.1201610000 2 H7_0 H -0.3225283495 0.7221155837 -0.0691515188 H 0.1201610000 0 O0_0 O -0.3271217257 0.3927286852 -0.3819996167 O1 -0.3770620000 2 O1_0 O -0.3521457233 0.5886645764 -0.3835197518 O1 -0.3770620000 2 C5_0 C -0.3595124085 0.9342147320 -0.1249034449 C3 -0.1201610000 2 H4_0 H -0.3663330339 0.8385269246 -0.2543909781 H 0.1201610000 0 H6_0 H -0.3487290887 0.9865806216 -0.0045059855 H 0.1201610000 0 H5_0 H -0.3713453310 1.0506212104 -0.0949564029 H 0.1201610000 0 H2_1 H -0.3749805824 0.8196209624 0.1047672373 H 0.0677642000 0 C1_1 C -0.3868204129 0.9392263106 0.0981930217 C4 -0.1639421000 3 C11_1 C -0.3987386014 0.9071474744 0.1855366697 C3 0.0995224000 2 H1_1 H -0.3916743481 0.8102611071 0.0435588118 H 0.0677642000 0 H3_1 H -0.3844933483 1.2103240500 0.0786720340 H 0.0677642000 0 S0_1 S -0.4190420985 1.0527944450 0.1957518417 S2 -0.0456008000 3 C10_1 C -0.3961267817 0.7681365248 0.2652610845 C3 -0.1193350000 2 C8_1 C -0.4240844164 0.9347268710 0.3081728634 C3 0.4517458000 2 C9_1 C -0.4103763905 0.7807039201 0.3359935541 C3 -0.4854364000 2 H8_1 H -0.3844259312 0.6524640235 0.2735715073 H 0.1201610000 0 N0_1 N -0.4389380359 0.9804250109 0.3660068276 N -0.5066723000 2 C0_1 C -0.4110870769 0.6501492154 0.4238224188 C2 0.5043514000 1 C2_1 C -0.4536757588 1.1210226808 0.3540942509 C3 0.4659746000 2 H0_1 H -0.4395828689 0.8976275187 0.4321579966 H 0.3325750000 0 N2_1 N -0.4120304433 0.5393993236 0.4970715988 N -0.4826460000 1 C3_1 C -0.4673021454 1.1427532940 0.4291309463 C3 -0.3694294000 2 C7_1 C -0.4564486057 1.2496953970 0.2703636388 C3 -0.1393062000 2 N1_1 N -0.4663974998 1.0191931042 0.5179814888 N 0.6580224000 2 C4_1 C -0.4825603865 1.2835791322 0.4179922332 C3 -0.0094750000 2 C6_1 C -0.4715206380 1.3922622330 0.2613846433 C3 -0.1201610000 2 H7_1 H -0.4467584042 1.2348374389 0.2103906512 H 0.1201610000 0 O0_1 O -0.4785788274 1.0582061373 0.5805228818 O1 -0.3770620000 2 O1_1 O -0.4533023292 0.8698420379 0.5312667244 O1 -0.3770620000 2 C5_1 C -0.4847787057 1.4099377617 0.3353551965 C3 -0.1201610000 2 H4_1 H -0.4925547695 1.2851366331 0.4765751929 H 0.1201610000 0 H6_1 H -0.4729617937 1.4881161458 0.1952564902 H 0.1201610000 0 H5_1 H -0.4966766141 1.5203656625 0.3285728149 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_187 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8900880219 _cell_length_b 7.7332401651 _cell_length_c 20.2762172747 _cell_angle_alpha 101.0377319410 _cell_angle_beta 99.7345777366 _cell_angle_gamma 82.4749761735 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7231470370 0.1005427285 0.8227863460 S2 -0.0456008000 3 C8_0 C 0.8513849170 -0.1233845258 0.8028502043 C3 0.4517458000 2 C11_0 C 0.9578377303 0.1167607569 0.9044195748 C3 0.0995224000 2 N0_0 N 0.7537452824 -0.2357023439 0.7434469750 N -0.5066723000 2 C9_0 C 1.0765258036 -0.1818877628 0.8578214912 C3 -0.4854364000 2 C1_0 C 0.9607130884 0.2889696081 0.9523005497 C4 -0.1639421000 3 C10_0 C 1.1306670035 -0.0435309811 0.9150192382 C3 -0.1193350000 2 C2_0 C 0.5353951226 -0.2091816250 0.6849195000 C3 0.4659746000 2 H0_0 H 0.8542183122 -0.3676086573 0.7407816785 H 0.3325750000 0 C0_0 C 1.2369160694 -0.3565215476 0.8550275544 C2 0.5043514000 1 H1_0 H 1.0587781242 0.3895688505 0.9307645301 H 0.0677642000 0 H2_0 H 1.1304874677 0.2707688536 1.0000569136 H 0.0677642000 0 H3_0 H 0.6975164394 0.3417248201 0.9639580615 H 0.0677642000 0 H8_0 H 1.2948542856 -0.0640162982 0.9624262387 H 0.1201610000 0 C3_0 C 0.4720338339 -0.3558061260 0.6306935943 C3 -0.3694294000 2 C7_0 C 0.3624394843 -0.0422518831 0.6741689821 C3 -0.1393062000 2 N2_0 N 1.3747416334 -0.5013603535 0.8519474636 N -0.4826460000 1 N1_0 N 0.6287397576 -0.5330789985 0.6342946613 N 0.6580224000 2 C4_0 C 0.2528353269 -0.3306608254 0.5699988302 C3 -0.0094750000 2 C6_0 C 0.1429434025 -0.0211913814 0.6142594142 C3 -0.1201610000 2 H7_0 H 0.3998752938 0.0741939560 0.7132325658 H 0.1201610000 0 O0_0 O 0.8449598451 -0.5628624390 0.6861341242 O1 -0.3770620000 2 O1_0 O 0.5512820208 -0.6548841345 0.5860406812 O1 -0.3770620000 2 C5_0 C 0.0878926483 -0.1656507780 0.5613022194 C3 -0.1201610000 2 H4_0 H 0.2212402151 -0.4456958590 0.5301534756 H 0.1201610000 0 H6_0 H 0.0116132924 0.1099622140 0.6089958258 H 0.1201610000 0 H5_0 H -0.0839191060 -0.1495777313 0.5141272154 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_188 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1719997933 _cell_length_b 8.7307737311 _cell_length_c 20.2893842894 _cell_angle_alpha 96.5621709714 _cell_angle_beta 97.2410078947 _cell_angle_gamma 122.3196124797 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8030739401 0.6266299828 0.9427479502 S2 -0.0456008000 3 C8_0 C 0.6338246618 0.6784930399 0.9592015186 C3 0.4517458000 2 C11_0 C 0.6534521681 0.4811108650 0.8644417965 C3 0.0995224000 2 N0_0 N 0.6534932075 0.7949783215 1.0155731440 N -0.5066723000 2 C9_0 C 0.4650124070 0.5829963361 0.9053357717 C3 -0.4854364000 2 C1_0 C 0.7218356154 0.3878310018 0.8204923741 C4 -0.1639421000 3 C10_0 C 0.4795406236 0.4720344288 0.8519224052 C3 -0.1193350000 2 C2_0 C 0.7989832766 0.8929964811 1.0739599417 C3 0.4659746000 2 H0_0 H 0.5377062123 0.8122696980 1.0166439478 H 0.3325750000 0 C0_0 C 0.2997944410 0.5940123730 0.9066659631 C2 0.5043514000 1 H1_0 H 0.8577653850 0.4907262284 0.8058292809 H 0.0677642000 0 H2_0 H 0.6049508708 0.2982217256 0.7746006612 H 0.0677642000 0 H3_0 H 0.7579979199 0.3033202777 0.8470626476 H 0.0677642000 0 H8_0 H 0.3633551802 0.3863571329 0.8060638931 H 0.1201610000 0 C3_0 C 0.7754501967 0.9965738970 1.1277896782 C3 -0.3694294000 2 C7_0 C 0.9764794058 0.8981277037 1.0853342978 C3 -0.1393062000 2 N2_0 N 0.1639342805 0.6047146249 0.9097844160 N -0.4826460000 1 N1_0 N 0.6011437717 0.9995321079 1.1245703844 N 0.6580224000 2 C4_0 C 0.9241456235 1.0988850293 1.1877506704 C3 -0.0094750000 2 C6_0 C 1.1210799383 0.9998605517 1.1448222547 C3 -0.1201610000 2 H7_0 H 1.0035360497 0.8224500361 1.0467191717 H 0.1201610000 0 O0_0 O 0.5853972900 1.0825821448 1.1752438789 O1 -0.3770620000 2 O1_0 O 0.4650695838 0.9173438232 1.0706803622 O1 -0.3770620000 2 C5_0 C 1.0961922781 1.1019931774 1.1965298598 C3 -0.1201610000 2 H4_0 H 0.8972119855 1.1736557604 1.2267197188 H 0.1201610000 0 H6_0 H 1.2570998340 1.0024385955 1.1504916609 H 0.1201610000 0 H5_0 H 1.2110132320 1.1830406723 1.2429922463 H 0.1201610000 0 H2_1 H 0.5192268836 0.5174249135 0.7033320527 H 0.0677642000 0 C1_1 C 0.4742827957 0.4895076680 0.6477411045 C4 -0.1639421000 3 C11_1 C 0.4140466607 0.6146807428 0.6285064563 C3 0.0995224000 2 H1_1 H 0.3525969288 0.3427773832 0.6305131057 H 0.0677642000 0 H3_1 H 0.5994376016 0.5102029124 0.6259741571 H 0.0677642000 0 S0_1 S 0.3375625335 0.6051552736 0.5433120990 S2 -0.0456008000 3 C10_1 C 0.4073121845 0.7453631551 0.6698507562 C3 -0.1193350000 2 C8_1 C 0.2990587985 0.7801492687 0.5625610824 C3 0.4517458000 2 C9_1 C 0.3416720243 0.8404144085 0.6334012771 C3 -0.4854364000 2 H8_1 H 0.4456431404 0.7740313545 0.7251385543 H 0.1201610000 0 N0_1 N 0.2443379926 0.8592533512 0.5175512780 N -0.5066723000 2 C0_1 C 0.3223863313 0.9804715001 0.6648107669 C2 0.5043514000 1 C2_1 C 0.1838476025 0.8139716177 0.4481725889 C3 0.4659746000 2 H0_1 H 0.2481143548 0.9758012238 0.5379552348 H 0.3325750000 0 N2_1 N 0.3058433375 1.0961132956 0.6915945919 N -0.4826460000 1 C3_1 C 0.1462641557 0.9294130007 0.4128804841 C3 -0.3694294000 2 C7_1 C 0.1536131995 0.6541890142 0.4077015273 C3 -0.1393062000 2 N1_1 N 0.1678862048 1.0942007781 0.4473782300 N 0.6580224000 2 C4_1 C 0.0844030426 0.8841926855 0.3416078143 C3 -0.0094750000 2 C6_1 C 0.0927832923 0.6129081049 0.3375499796 C3 -0.1201610000 2 H7_1 H 0.1730185796 0.5580401033 0.4316770601 H 0.1201610000 0 O0_1 O 0.2202660314 1.1401384643 0.5119221725 O1 -0.3770620000 2 O1_1 O 0.1355734164 1.1898405978 0.4138014282 O1 -0.3770620000 2 C5_1 C 0.0585191383 0.7280021949 0.3037293948 C3 -0.1201610000 2 H4_1 H 0.0542833640 0.9741486626 0.3176053326 H 0.1201610000 0 H6_1 H 0.0701211181 0.4873540878 0.3086476865 H 0.1201610000 0 H5_1 H 0.0109529784 0.6945805533 0.2484932654 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_189 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.7460795894 _cell_length_b 3.8481723727 _cell_length_c 15.2495151414 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.7718149170 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4178422247 0.0594085494 -0.0393752508 S2 -0.0456008000 3 C8_0 C -0.4231254123 -0.0521144443 0.0720013730 C3 0.4517458000 2 C11_0 C -0.3974399004 -0.0776028856 -0.0454005180 C3 0.0995224000 2 N0_0 N -0.4381418843 0.0144781776 0.1259948363 N -0.5066723000 2 C9_0 C -0.4093765366 -0.1918113857 0.1028867315 C3 -0.4854364000 2 C1_0 C -0.3854746456 -0.0644202923 -0.1313668578 C4 -0.1639421000 3 C10_0 C -0.3948599715 -0.2021618452 0.0350952191 C3 -0.1193350000 2 C2_0 C -0.4533185458 0.0816149549 0.1026679947 C3 0.4659746000 2 H0_0 H -0.4383003115 0.0473750820 0.1934096250 H 0.3325750000 0 C0_0 C -0.4100802628 -0.3169691021 0.1902881909 C2 0.5043514000 1 H1_0 H -0.3905696147 -0.1992493682 -0.1840334314 H 0.0677642000 0 H2_0 H -0.3737724581 -0.1904159151 -0.1234903468 H 0.0677642000 0 H3_0 H -0.3827110571 0.2034477300 -0.1541200437 H 0.0677642000 0 H8_0 H -0.3830482958 -0.3084957950 0.0457508991 H 0.1201610000 0 C3_0 C -0.4666456118 0.2269347149 0.1657148131 C3 -0.3694294000 2 C7_0 C -0.4565938247 0.0100576068 0.0165925291 C3 -0.1393062000 2 N2_0 N -0.4106262942 -0.4277089102 0.2623232343 N -0.4826460000 1 N1_0 N -0.4650066525 0.3085734048 0.2557083733 N 0.6580224000 2 C4_0 C -0.4820665881 0.2988275278 0.1412191076 C3 -0.0094750000 2 C6_0 C -0.4719309340 0.0800952340 -0.0058899217 C3 -0.1201610000 2 H7_0 H -0.4471367661 -0.1134880308 -0.0327986072 H 0.1201610000 0 O0_0 O -0.4763572748 0.4723849316 0.3040001750 O1 -0.3770620000 2 O1_0 O -0.4521133149 0.2117032115 0.2841284370 O1 -0.3770620000 2 C5_0 C -0.4847837419 0.2265043081 0.0563911584 C3 -0.1201610000 2 H4_0 H -0.4917990782 0.4129474070 0.1904685022 H 0.1201610000 0 H6_0 H -0.4738584369 0.0169109294 -0.0728876170 H 0.1201610000 0 H5_0 H -0.4968813132 0.2802537021 0.0390945488 H 0.1201610000 0 H8_1 H -0.3650118043 0.1815022343 -0.0114987516 H 0.1201610000 0 C10_1 C -0.3531176602 0.2879896511 -0.0022870226 C3 -0.1193350000 2 C9_1 C -0.3388258022 0.2981007546 -0.0712845778 C3 -0.4854364000 2 C11_1 C -0.3503216070 0.4192456487 0.0771251850 C3 0.0995224000 2 C0_1 C -0.3381853884 0.1700099279 -0.1582744992 C2 0.5043514000 1 C8_1 C -0.3249563140 0.4451779634 -0.0425833049 C3 0.4517458000 2 S0_1 S -0.3298842119 0.5590973076 0.0685485920 S2 -0.0456008000 3 C1_1 C -0.3621563462 0.4445225940 0.1633139948 C4 -0.1639421000 3 N2_1 N -0.3373276635 0.0597945879 -0.2306024164 N -0.4826460000 1 N0_1 N -0.3101080068 0.4936647440 -0.0990655181 N -0.5066723000 2 H1_1 H -0.3646984474 0.7155380739 0.1839083800 H 0.0677642000 0 H2_1 H -0.3570966108 0.3148558699 0.2168375585 H 0.0677642000 0 H3_1 H -0.3739697227 0.3200892183 0.1568204063 H 0.0677642000 0 C2_1 C -0.2952992103 0.6322196577 -0.0857306209 C3 0.4659746000 2 H0_1 H -0.3097220587 0.4287434076 -0.1654459108 H 0.3325750000 0 C3_1 C -0.2820781432 0.6860859078 -0.1600544112 C3 -0.3694294000 2 C7_1 C -0.2921329771 0.7281795447 -0.0009006200 C3 -0.1393062000 2 N1_1 N -0.2832819183 0.5867442390 -0.2493660179 N 0.6580224000 2 C4_1 C -0.2669689875 0.8360597232 -0.1477524582 C3 -0.0094750000 2 C6_1 C -0.2771254237 0.8742142798 0.0096487382 C3 -0.1201610000 2 H7_1 H -0.3013483333 0.6804946171 0.0586243082 H 0.1201610000 0 O0_1 O -0.2962064694 0.4315714469 -0.2640791615 O1 -0.3770620000 2 O1_1 O -0.2714589390 0.6513990879 -0.3109938400 O1 -0.3770620000 2 C5_1 C -0.2644394301 0.9315150062 -0.0639751875 C3 -0.1201610000 2 H4_1 H -0.2573118814 0.8730631732 -0.2058655132 H 0.1201610000 0 H6_1 H -0.2752949394 0.9428058262 0.0765402023 H 0.1201610000 0 H5_1 H -0.2526222067 1.0457648796 -0.0560553734 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_190 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.1521412660 _cell_length_b 3.9022655533 _cell_length_c 15.0999780931 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.6819863196 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6587459483 0.1663573161 -0.5074495585 S2 -0.0456008000 3 C8_0 C -0.6496165927 0.3038254750 -0.4011223208 C3 0.4517458000 2 C11_0 C -0.7001536737 0.2917604426 -0.5005539411 C3 0.0995224000 2 N0_0 N -0.6200133474 0.2697754654 -0.3558045744 N -0.5066723000 2 C9_0 C -0.6779246198 0.4505741934 -0.3626774175 C3 -0.4854364000 2 C1_0 C -0.7235575430 0.2373432681 -0.5764781183 C4 -0.1639421000 3 C10_0 C -0.7064177823 0.4374247386 -0.4200524333 C3 -0.1193350000 2 C2_0 C -0.5902209715 0.1269614904 -0.3794175660 C3 0.4659746000 2 H0_0 H -0.6198270373 0.3421878179 -0.2897071846 H 0.3325750000 0 C0_0 C -0.6772468279 0.5990953132 -0.2777338254 C2 0.5043514000 1 H1_0 H -0.7480917590 0.3407410354 -0.5600063380 H 0.0677642000 0 H2_0 H -0.7264302668 -0.0365787495 -0.5914243464 H 0.0677642000 0 H3_0 H -0.7143607410 0.3622839053 -0.6366187360 H 0.0677642000 0 H8_0 H -0.7307424987 0.5355789982 -0.4019699306 H 0.1201610000 0 C3_0 C -0.5643892530 0.0777884809 -0.3141525501 C3 -0.3694294000 2 C7_0 C -0.5831347722 0.0219898043 -0.4667364534 C3 -0.1393062000 2 N2_0 N -0.6760008364 0.7279458571 -0.2076351438 N -0.4826460000 1 N1_0 N -0.5675040943 0.1870523774 -0.2239668432 N 0.6580224000 2 C4_0 C -0.5340882226 -0.0777704236 -0.3369176672 C3 -0.0094750000 2 C6_0 C -0.5530761284 -0.1299800810 -0.4876438294 C3 -0.1201610000 2 H7_0 H -0.6009220960 0.0681553118 -0.5202791688 H 0.1201610000 0 O0_0 O -0.5443090551 0.1279826920 -0.1704257780 O1 -0.3770620000 2 O1_0 O -0.5934905469 0.3453669239 -0.2003867393 O1 -0.3770620000 2 C5_0 C -0.5283685590 -0.1836337293 -0.4225795204 C3 -0.1201610000 2 H4_0 H -0.5152715516 -0.1108525421 -0.2853001599 H 0.1201610000 0 H6_0 H -0.5488366809 -0.2051375458 -0.5560667612 H 0.1201610000 0 H5_0 H -0.5047045364 -0.3023640783 -0.4387283093 H 0.1201610000 0 H4_1 H -0.7672494489 -0.0652903034 -0.3743035342 H 0.1201610000 0 C4_1 C -0.7859734490 -0.0551050287 -0.3229198930 C3 -0.0094750000 2 C3_1 C -0.8169270902 0.0907232637 -0.3455425856 C3 -0.3694294000 2 C5_1 C -0.7797218664 -0.1755176207 -0.2383970872 C3 -0.1201610000 2 N1_1 N -0.8207576521 0.2088379694 -0.4351054338 N 0.6580224000 2 C2_1 C -0.8426922088 0.1212289408 -0.2810131056 C3 0.4659746000 2 C6_1 C -0.8047045106 -0.1476193874 -0.1744534046 C3 -0.1201610000 2 H5_1 H -0.7556401435 -0.2878514012 -0.2216512251 H 0.1201610000 0 O0_1 O -0.8469973334 0.3678074075 -0.4580584280 O1 -0.3770620000 2 O1_1 O -0.7979397592 0.1552534379 -0.4886571648 O1 -0.3770620000 2 N0_1 N -0.8726465591 0.2637594035 -0.3046671780 N -0.5066723000 2 C7_1 C -0.8352787749 -0.0015107322 -0.1949636766 C3 -0.1393062000 2 H6_1 H -0.8002638498 -0.2392176235 -0.1071831590 H 0.1201610000 0 C8_1 C -0.9019886953 0.3020705292 -0.2603661598 C3 0.4517458000 2 H0_1 H -0.8725551398 0.3455063297 -0.3701155671 H 0.3325750000 0 H7_1 H -0.8533605365 0.0234391272 -0.1422726677 H 0.1201610000 0 S0_1 S -0.9110373542 0.1726643342 -0.1539340085 S2 -0.0456008000 3 C9_1 C -0.9300488231 0.4545732173 -0.3004253532 C3 -0.4854364000 2 C11_1 C -0.9521352646 0.3108748849 -0.1627881192 C3 0.0995224000 2 C0_1 C -0.9290376120 0.5971211520 -0.3859616608 C2 0.5043514000 1 C10_1 C -0.9582931239 0.4547059184 -0.2439997642 C3 -0.1193350000 2 C1_1 C -0.9755419482 0.2690802682 -0.0877125988 C4 -0.1639421000 3 N2_1 N -0.9271586986 0.7191977913 -0.4566533928 N -0.4826460000 1 H8_1 H -0.9822698274 0.5631357102 -0.2630906295 H 0.1201610000 0 H1_1 H -0.9800058153 -0.0020341417 -0.0723615438 H 0.0677642000 0 H2_1 H -0.9995118257 0.3893025807 -0.1045903985 H 0.0677642000 0 H3_1 H -0.9655312583 0.3898235015 -0.0273451694 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_191 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.9020670769 _cell_length_b 3.8777909176 _cell_length_c 29.7471781955 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.6756262357 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6788880220 0.5812213806 0.4272037287 S2 -0.0456008000 3 C8_0 C -0.7001268351 0.7308170839 0.4769230205 C3 0.4517458000 2 C11_0 C -0.5962652254 0.6627424442 0.4476162584 C3 0.0995224000 2 N0_0 N -0.7613623050 0.7482708706 0.4866128422 N -0.5066723000 2 C9_0 C -0.6444696481 0.8449677948 0.5080251025 C3 -0.4854364000 2 C1_0 C -0.5468546136 0.5877223815 0.4191564508 C4 -0.1639421000 3 C10_0 C -0.5861266727 0.8009724317 0.4907701197 C3 -0.1193350000 2 C2_0 C -0.8213339964 0.6432149415 0.4629166630 C3 0.4659746000 2 H0_0 H -0.7649961804 0.8599535051 0.5177431318 H 0.3325750000 0 C0_0 C -0.6470166048 0.9973860159 0.5505303387 C2 0.5043514000 1 H1_0 H -0.5458292466 0.3128775810 0.4105472672 H 0.0677642000 0 H2_0 H -0.4980981553 0.6630664141 0.4379021640 H 0.0677642000 0 H3_0 H -0.5577885749 0.7286327764 0.3864625304 H 0.0677642000 0 H8_0 H -0.5381488121 0.8694589339 0.5103871935 H 0.1201610000 0 C3_0 C -0.8782325216 0.6997320934 0.4820613368 C3 -0.3694294000 2 C7_0 C -0.8310631688 0.4769195353 0.4198027049 C3 -0.1393062000 2 N2_0 N -0.6494143534 1.1312877498 0.5854752905 N -0.4826460000 1 N1_0 N -0.8756154978 0.8682562175 0.5254001050 N 0.6580224000 2 C4_0 C -0.9402427587 0.5945741257 0.4583581787 C3 -0.0094750000 2 C6_0 C -0.8925098744 0.3712475077 0.3972886425 C3 -0.1201610000 2 H7_0 H -0.7898507850 0.4265919293 0.4035575477 H 0.1201610000 0 O0_0 O -0.8212387095 0.9780878271 0.5479878672 O1 -0.3770620000 2 O1_0 O -0.9269212032 0.9063415568 0.5400841087 O1 -0.3770620000 2 C5_0 C -0.9476237681 0.4290873201 0.4165030050 C3 -0.1201610000 2 H4_0 H -0.9821163278 0.6501396174 0.4736255278 H 0.1201610000 0 H6_0 H -0.8973558431 0.2386380579 0.3644504881 H 0.1201610000 0 H5_0 H -0.9958153175 0.3423589354 0.3990943624 H 0.1201610000 0 N2_1 N -0.6445170199 0.1869354348 0.3398818482 N -0.4826460000 1 C0_1 C -0.6411487413 0.0839936539 0.3034030290 C2 0.5043514000 1 C9_1 C -0.6389374308 -0.0362652845 0.2591225204 C3 -0.4854364000 2 C8_1 C -0.6937063804 -0.1774392817 0.2296684016 C3 0.4517458000 2 C10_1 C -0.5831639658 -0.0192840067 0.2383459631 C3 -0.1193350000 2 S0_1 S -0.6748706292 -0.2809629940 0.1773829164 S2 -0.0456008000 3 N0_1 N -0.7525656048 -0.2178225002 0.2426840685 N -0.5066723000 2 C11_1 C -0.5945046901 -0.1420825172 0.1943252849 C3 0.0995224000 2 H8_1 H -0.5363662543 0.0856782238 0.2555957755 H 0.1201610000 0 C2_1 C -0.8116732014 -0.3428343505 0.2199527553 C3 0.4659746000 2 H0_1 H -0.7552210265 -0.1316359594 0.2753049175 H 0.3325750000 0 C1_1 C -0.5482272284 -0.1582491987 0.1622639321 C4 -0.1639421000 3 C3_1 C -0.8672251659 -0.3315980497 0.2414865465 C3 -0.3694294000 2 C7_1 C -0.8219417497 -0.4836926293 0.1752271832 C3 -0.1393062000 2 H1_1 H -0.5683078659 -0.0225926887 0.1300813752 H 0.0677642000 0 H2_1 H -0.5017411438 -0.0367128472 0.1782994451 H 0.0677642000 0 H3_1 H -0.5382826472 -0.4248263652 0.1532335274 H 0.0677642000 0 N1_1 N -0.8648705025 -0.1780948627 0.2857205532 N 0.6580224000 2 C4_1 C -0.9280928544 -0.4605510118 0.2188873869 C3 -0.0094750000 2 C6_1 C -0.8824301894 -0.6079781822 0.1535197006 C3 -0.1201610000 2 H7_1 H -0.7819899818 -0.4967560238 0.1568797343 H 0.1201610000 0 O0_1 O -0.8110212506 -0.0646893349 0.3085019978 O1 -0.3770620000 2 O1_1 O -0.9162306505 -0.1539912127 0.3007383511 O1 -0.3770620000 2 C5_1 C -0.9360340023 -0.5990638260 0.1753317712 C3 -0.1201610000 2 H4_1 H -0.9688025517 -0.4472116733 0.2364826432 H 0.1201610000 0 H6_1 H -0.8878947090 -0.7095435414 0.1187901700 H 0.1201610000 0 H5_1 H -0.9835109297 -0.6984142475 0.1584332308 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_192 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2318914181 _cell_length_b 11.3366279920 _cell_length_c 13.5142276759 _cell_angle_alpha 88.5486910805 _cell_angle_beta 97.0128875334 _cell_angle_gamma 70.7249406667 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4236606147 0.8570079099 0.8973006762 S2 -0.0456008000 3 C8_0 C 0.3640814710 0.8407577406 1.0136016612 C3 0.4517458000 2 C11_0 C 0.5556726181 0.7012309724 0.9016465589 C3 0.0995224000 2 N0_0 N 0.2522914977 0.9319061293 1.0612987181 N -0.5066723000 2 C9_0 C 0.4455416573 0.7168772361 1.0542432932 C3 -0.4854364000 2 C1_0 C 0.6477608291 0.6525621185 0.8148197863 C4 -0.1639421000 3 C10_0 C 0.5547215754 0.6396336611 0.9898892316 C3 -0.1193350000 2 C2_0 C 0.1719356733 1.0577773335 1.0376589172 C3 0.4659746000 2 H0_0 H 0.2202911468 0.9044142921 1.1278262055 H 0.3325750000 0 C0_0 C 0.4169204958 0.6744870673 1.1472188567 C2 0.5043514000 1 H1_0 H 0.5730366825 0.6075526685 0.7653262115 H 0.0677642000 0 H2_0 H 0.7748797327 0.5813597107 0.8400877367 H 0.0677642000 0 H3_0 H 0.6690299076 0.7273622692 0.7706818761 H 0.0677642000 0 H8_0 H 0.6306768374 0.5417773347 1.0104000284 H 0.1201610000 0 C3_0 C 0.0661404292 1.1343921351 1.1046189124 C3 -0.3694294000 2 C7_0 C 0.1887286538 1.1196132251 0.9492684584 C3 -0.1393062000 2 N2_0 N 0.3891701559 0.6403825824 1.2239638482 N -0.4826460000 1 N1_0 N 0.0413592197 1.0852685679 1.1980127541 N 0.6580224000 2 C4_0 C -0.0174093000 1.2636639994 1.0814890770 C3 -0.0094750000 2 C6_0 C 0.1058077078 1.2469847413 0.9280698738 C3 -0.1201610000 2 H7_0 H 0.2691092430 1.0681462617 0.8959389524 H 0.1201610000 0 O0_0 O 0.0960122365 0.9677640865 1.2181573300 O1 -0.3770620000 2 O1_0 O -0.0341540301 1.1589790195 1.2582010428 O1 -0.3770620000 2 C5_0 C 0.0009572578 1.3199031859 0.9938133722 C3 -0.1201610000 2 H4_0 H -0.0949374331 1.3178221760 1.1349415957 H 0.1201610000 0 H6_0 H 0.1242711964 1.2915314523 0.8599629933 H 0.1201610000 0 H5_0 H -0.0634584552 1.4201106792 0.9764653800 H 0.1201610000 0 O1_1 O 0.5774714297 0.9636521124 0.7280196814 O1 -0.3770620000 2 N1_1 N 0.5124986772 1.0725285522 0.6884369492 N 0.6580224000 2 O0_1 O 0.3966728128 1.1560145655 0.7261652921 O1 -0.3770620000 2 C3_1 C 0.5688583954 1.1033999042 0.5981089343 C3 -0.3694294000 2 C2_1 C 0.4966887844 1.2248770486 0.5454650610 C3 0.4659746000 2 C4_1 C 0.6998710603 1.0070499185 0.5618652184 C3 -0.0094750000 2 N0_1 N 0.3719124864 1.3196718553 0.5819807435 N -0.5066723000 2 C7_1 C 0.5621134498 1.2401695516 0.4558853434 C3 -0.1393062000 2 C5_1 C 0.7608794314 1.0262232831 0.4742636564 C3 -0.1201610000 2 H4_1 H 0.7514609379 0.9176859323 0.6056638357 H 0.1201610000 0 C8_1 C 0.2818763249 1.4403921543 0.5446155683 C3 0.4517458000 2 H0_1 H 0.3492877579 1.2936885094 0.6514495395 H 0.3325750000 0 C6_1 C 0.6901087230 1.1438316340 0.4209810807 C3 -0.1201610000 2 H7_1 H 0.5159870009 1.3310445132 0.4144513362 H 0.1201610000 0 H5_1 H 0.8634574923 0.9517000511 0.4471213788 H 0.1201610000 0 S0_1 S 0.2707416421 1.5025890023 0.4249989850 S2 -0.0456008000 3 C9_1 C 0.1720434371 1.5301597903 0.5984767892 C3 -0.4854364000 2 H6_1 H 0.7391629545 1.1602333787 0.3524069427 H 0.1201610000 0 C11_1 C 0.1195429325 1.6451017908 0.4446352794 C3 0.0995224000 2 C0_1 C 0.1502732835 1.5057090915 0.6978754858 C2 0.5043514000 1 C10_1 C 0.0805733661 1.6452933700 0.5403016103 C3 -0.1193350000 2 C1_1 C 0.0576101345 1.7461261050 0.3620438453 C4 -0.1639421000 3 N2_1 N 0.1314487758 1.4839033198 0.7800941357 N -0.4826460000 1 H8_1 H -0.0085642800 1.7252065605 0.5708510400 H 0.1201610000 0 H1_1 H -0.0849840156 1.7834589794 0.3477466221 H 0.0677642000 0 H2_1 H 0.1049847024 1.7117301100 0.2923315466 H 0.0677642000 0 H3_1 H 0.1046599479 1.8244110564 0.3794716365 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_193 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 39.2616138797 _cell_length_b 3.8578825754 _cell_length_c 15.5761443233 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.3507807044 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4114747967 0.2175884725 -0.6585177981 S2 -0.0456008000 3 C8_0 C -0.4011334455 0.3088874052 -0.7642363571 C3 0.4517458000 2 C11_0 C -0.4529934753 0.3657868555 -0.6694996886 C3 0.0995224000 2 N0_0 N -0.3707690041 0.2463932338 -0.8056910609 N -0.5066723000 2 C9_0 C -0.4292596808 0.4531541541 -0.8062081665 C3 -0.4854364000 2 C1_0 C -0.4771681206 0.3617766849 -0.5950272044 C4 -0.1639421000 3 C10_0 C -0.4584387419 0.4822372883 -0.7511769296 C3 -0.1193350000 2 C2_0 C -0.3406796426 0.1084502148 -0.7776528808 C3 0.4659746000 2 H0_0 H -0.3697116179 0.2996082434 -0.8709628836 H 0.3325750000 0 C0_0 C -0.4280119347 0.5587000223 -0.8927151128 C2 0.5043514000 1 H1_0 H -0.4663187876 0.4993283586 -0.5399767876 H 0.0677642000 0 H2_0 H -0.4831076226 0.0969317517 -0.5736908106 H 0.0677642000 0 H3_0 H -0.5010688396 0.4890488260 -0.6129968084 H 0.0677642000 0 H8_0 H -0.4825437303 0.5909047571 -0.7718300920 H 0.1201610000 0 C3_0 C -0.3135278424 0.0393654193 -0.8377649552 C3 -0.3694294000 2 C7_0 C -0.3345540390 0.0277225051 -0.6907034411 C3 -0.1393062000 2 N2_0 N -0.4265191922 0.6484547631 -0.9645391985 N -0.4826460000 1 N1_0 N -0.3156572329 0.1222965491 -0.9274282102 N 0.6580224000 2 C4_0 C -0.2829092762 -0.1106043257 -0.8102394445 C3 -0.0094750000 2 C6_0 C -0.3040762211 -0.1174558515 -0.6649915331 C3 -0.1201610000 2 H7_0 H -0.3535698313 0.0864185610 -0.6415554187 H 0.1201610000 0 O0_0 O -0.2914644371 0.0441770709 -0.9763757166 O1 -0.3770620000 2 O1_0 O -0.3418241914 0.2765886414 -0.9551714341 O1 -0.3770620000 2 C5_0 C -0.2780340191 -0.1900051632 -0.7248696344 C3 -0.1201610000 2 H4_0 H -0.2631364639 -0.1609347904 -0.8579687613 H 0.1201610000 0 H6_0 H -0.3006082676 -0.1746088929 -0.5971128793 H 0.1201610000 0 H5_0 H -0.2540674211 -0.3055318236 -0.7052986967 H 0.1201610000 0 H5_1 H -0.2403112527 0.2815026538 -0.5961275308 H 0.1201610000 0 C5_1 C -0.2173315511 0.1662332784 -0.5701533400 C3 -0.1201610000 2 C4_1 C -0.2148916248 0.1131228806 -0.4828314343 C3 -0.0094750000 2 C6_1 C -0.1900243459 0.0701465767 -0.6240486897 C3 -0.1201610000 2 C3_1 C -0.1855962359 -0.0380887039 -0.4477742198 C3 -0.3694294000 2 H4_1 H -0.2356126327 0.1860124190 -0.4396608279 H 0.1201610000 0 C7_1 C -0.1609494360 -0.0799931167 -0.5909423981 C3 -0.1393062000 2 H6_1 H -0.1914704981 0.1121247620 -0.6930783146 H 0.1201610000 0 N1_1 N -0.1854542291 -0.0811812553 -0.3562272116 N 0.6580224000 2 C2_1 C -0.1576167410 -0.1420778167 -0.5020656197 C3 0.4659746000 2 H7_1 H -0.1407804130 -0.1545221437 -0.6356374815 H 0.1201610000 0 O0_1 O -0.1608653795 -0.2387700394 -0.3213368231 O1 -0.3770620000 2 O1_1 O -0.2096237193 0.0368483285 -0.3125693185 O1 -0.3770620000 2 N0_1 N -0.1294861831 -0.2934941171 -0.4665400757 N -0.5066723000 2 C8_1 C -0.0991161876 -0.4022938821 -0.5012965559 C3 0.4517458000 2 H0_1 H -0.1325170930 -0.3205509775 -0.4005229129 H 0.3325750000 0 S0_1 S -0.0862898022 -0.3828079049 -0.6074490942 S2 -0.0456008000 3 C9_1 C -0.0734613896 -0.5520311719 -0.4511915253 C3 -0.4854364000 2 C11_1 C -0.0467227371 -0.5631073604 -0.5858828857 C3 0.0995224000 2 C0_1 C -0.0774357356 -0.6086919611 -0.3624439574 C2 0.5043514000 1 C10_1 C -0.0439100334 -0.6408488695 -0.5005760318 C3 -0.1193350000 2 C1_1 C -0.0212283198 -0.6191653047 -0.6561352471 C4 -0.1639421000 3 N2_1 N -0.0813904320 -0.6551420506 -0.2886618162 N -0.4826460000 1 H8_1 H -0.0214090700 -0.7601290627 -0.4731932256 H 0.1201610000 0 H1_1 H 0.0012043150 -0.7525205615 -0.6307519083 H 0.0677642000 0 H2_1 H -0.0126327063 -0.3734365779 -0.6848018462 H 0.0677642000 0 H3_1 H -0.0321313811 -0.7749203540 -0.7080725384 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_194 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.2110388929 _cell_length_b 7.1650022276 _cell_length_c 44.3918468869 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7956202674 0.5874690319 0.8103395704 S2 -0.0456008000 3 C8_0 C -0.6842876856 0.5985120714 0.8173068533 C3 0.4517458000 2 C11_0 C -0.7807405941 0.5595193014 0.7717671851 C3 0.0995224000 2 N0_0 N -0.6444014625 0.6234213270 0.8446222288 N -0.5066723000 2 C9_0 C -0.6371152272 0.5802900610 0.7902167684 C3 -0.4854364000 2 C1_0 C -0.8592738278 0.5466835662 0.7517208383 C4 -0.1639421000 3 C10_0 C -0.6932163340 0.5581605695 0.7645999328 C3 -0.1193350000 2 C2_0 C -0.6766454970 0.6656720307 0.8726131250 C3 0.4659746000 2 H0_0 H -0.5762228945 0.6158502883 0.8448997342 H 0.3325750000 0 C0_0 C -0.5447182838 0.5937800711 0.7891605722 C2 0.5043514000 1 H1_0 H -0.9020628801 0.4285698946 0.7576136322 H 0.0677642000 0 H2_0 H -0.8382609903 0.5278112326 0.7282953749 H 0.0677642000 0 H3_0 H -0.8993943858 0.6744166280 0.7528443934 H 0.0677642000 0 H8_0 H -0.6675778477 0.5470340808 0.7417628507 H 0.1201610000 0 C3_0 C -0.6168444083 0.7005036966 0.8970331996 C3 -0.3694294000 2 C7_0 C -0.7673312523 0.6781042621 0.8793284030 C3 -0.1393062000 2 N2_0 N -0.4679784118 0.6090523578 0.7889514923 N -0.4826460000 1 N1_0 N -0.5234218197 0.6945246303 0.8934829938 N 0.6580224000 2 C4_0 C -0.6479795207 0.7447486712 0.9259807219 C3 -0.0094750000 2 C6_0 C -0.7965042687 0.7180243737 0.9081507866 C3 -0.1201610000 2 H7_0 H -0.8165489495 0.6551763963 0.8619412465 H 0.1201610000 0 O0_0 O -0.4748553179 0.7364983616 0.9150373180 O1 -0.3770620000 2 O1_0 O -0.4910832055 0.6455938185 0.8682748925 O1 -0.3770620000 2 C5_0 C -0.7370408102 0.7516499687 0.9317148643 C3 -0.1201610000 2 H4_0 H -0.5994660553 0.7748721153 0.9433079492 H 0.1201610000 0 H6_0 H -0.8670069935 0.7220810112 0.9122941266 H 0.1201610000 0 H5_0 H -0.7611371014 0.7833707060 0.9542234555 H 0.1201610000 0 O0_1 O -0.9751669172 0.7400213775 0.8361498043 O1 -0.3770620000 2 N1_1 N -1.0236421113 0.6998039492 0.8578162433 N 0.6580224000 2 O1_1 O -0.9911869540 0.6492568575 0.8829337012 O1 -0.3770620000 2 C3_1 C -1.1170510882 0.7093822055 0.8545079809 C3 -0.3694294000 2 C2_1 C -1.1767067422 0.6726931290 0.8789065694 C3 0.4659746000 2 C4_1 C -1.1483391413 0.7575941100 0.8257456118 C3 -0.0094750000 2 N0_1 N -1.1443731274 0.6257280351 0.9066912551 N -0.5066723000 2 C7_1 C -1.2674008915 0.6873439055 0.8723312380 C3 -0.1393062000 2 C5_1 C -1.2374157015 0.7665197959 0.8201369380 C3 -0.1201610000 2 H4_1 H -1.0999567876 0.7888961000 0.8084438921 H 0.1201610000 0 C8_1 C -1.1843848689 0.5923986141 0.9337595486 C3 0.4517458000 2 H0_1 H -1.0762248815 0.6176217330 0.9063270569 H 0.3325750000 0 C6_1 C -1.2967478410 0.7309098943 0.8436645751 C3 -0.1201610000 2 H7_1 H -1.3165562958 0.6629237008 0.8896828965 H 0.1201610000 0 H5_1 H -1.2615530708 0.8008434660 0.7977266947 H 0.1201610000 0 S0_1 S -1.2957873667 0.5808001186 0.9405956141 S2 -0.0456008000 3 C9_1 C -1.1374367674 0.5629766891 0.9606375001 C3 -0.4854364000 2 H6_1 H -1.3672894628 0.7358778630 0.8396084436 H 0.1201610000 0 C11_1 C -1.2812187810 0.5364116240 0.9787537167 C3 0.0995224000 2 C0_1 C -1.0451403556 0.5767561694 0.9621146732 C2 0.5043514000 1 C10_1 C -1.1937166298 0.5301865636 0.9858995995 C3 -0.1193350000 2 C1_1 C -1.3598008877 0.5177265849 0.9986559760 C4 -0.1639421000 3 N2_1 N -0.9685380015 0.5942418705 0.9629565058 N -0.4826460000 1 H8_1 H -1.1681786391 0.5033179043 1.0084047216 H 0.1201610000 0 H1_1 H -1.3397086521 0.4634979734 1.0207039029 H 0.0677642000 0 H2_1 H -1.3924590770 0.6528653500 1.0024234270 H 0.0677642000 0 H3_1 H -1.4089558573 0.4216336493 0.9892417747 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_195 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.0032849731 _cell_length_b 30.2825186664 _cell_length_c 15.6364050669 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.4807648912 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6003857697 0.8098411335 0.0792625220 S2 -0.0456008000 3 C8_0 C -0.6284371171 0.8630274352 0.1185108357 C3 0.4517458000 2 C11_0 C -0.8613912022 0.8170879994 0.0063983919 C3 0.0995224000 2 N0_0 N -0.4776233465 0.8825422815 0.1816584724 N -0.5066723000 2 C9_0 C -0.8363371547 0.8853806772 0.0758421540 C3 -0.4854364000 2 C1_0 C -0.9468322333 0.7806172516 -0.0517614593 C4 -0.1639421000 3 C10_0 C -0.9652855838 0.8587904682 0.0124117015 C3 -0.1193350000 2 C2_0 C -0.2784912267 0.8665233181 0.2336892482 C3 0.4659746000 2 H0_0 H -0.5186551694 0.9153389614 0.1951916743 H 0.3325750000 0 C0_0 C -0.9135135709 0.9287320903 0.0965879504 C2 0.5043514000 1 H1_0 H -1.1037766021 0.7926725009 -0.0951719447 H 0.0677642000 0 H2_0 H -1.0266633637 0.7524522123 -0.0157809246 H 0.0677642000 0 H3_0 H -0.7797234959 0.7683562002 -0.0902510018 H 0.0677642000 0 H8_0 H -1.1303626679 0.8705894632 -0.0271843376 H 0.1201610000 0 C3_0 C -0.1397901931 0.8954186846 0.2917692259 C3 -0.3694294000 2 C7_0 C -0.1968607419 0.8219053867 0.2330191466 C3 -0.1393062000 2 N2_0 N -0.9784817763 0.9646484762 0.1150523743 N -0.4826460000 1 N1_0 N -0.2085554837 0.9411645662 0.3015670823 N 0.6580224000 2 C4_0 C 0.0730996417 0.8797057219 0.3426508498 C3 -0.0094750000 2 C6_0 C 0.0122761954 0.8071169478 0.2838280003 C3 -0.1201610000 2 H7_0 H -0.3013167505 0.7978196293 0.1935822663 H 0.1201610000 0 O0_0 O -0.0670511700 0.9651157940 0.3484621173 O1 -0.3770620000 2 O1_0 O -0.4137169717 0.9561855731 0.2635842429 O1 -0.3770620000 2 C5_0 C 0.1504161546 0.8359483604 0.3390126493 C3 -0.1201610000 2 H4_0 H 0.1744206646 0.9032417605 0.3843131779 H 0.1201610000 0 H6_0 H 0.0689758867 0.7724418840 0.2800274440 H 0.1201610000 0 H5_0 H 0.3162729225 0.8239245034 0.3780819246 H 0.1201610000 0 O1_1 O -0.5095992140 0.7057733186 0.0140679680 O1 -0.3770620000 2 N1_1 N -0.6613957480 0.6841235031 0.0610297761 N 0.6580224000 2 O0_1 O -0.8577020474 0.7020243665 0.0980209375 O1 -0.3770620000 2 C3_1 C -0.6147751468 0.6376676059 0.0725635638 C3 -0.3694294000 2 C2_1 C -0.7649435716 0.6113409044 0.1315279733 C3 0.4659746000 2 C4_1 C -0.4116208476 0.6187246580 0.0229561733 C3 -0.0094750000 2 N0_1 N -0.9571220359 0.6305309340 0.1811520264 N -0.5066723000 2 C7_1 C -0.7015219283 0.5659455225 0.1354220109 C3 -0.1393062000 2 C5_1 C -0.3539671092 0.5741724604 0.0289864548 C3 -0.1201610000 2 H4_1 H -0.3016401022 0.6403863149 -0.0197061014 H 0.1201610000 0 C8_1 C -1.1181263633 0.6139390653 0.2439658422 C3 0.4517458000 2 H0_1 H -0.9822145284 0.6635706504 0.1654593886 H 0.3325750000 0 C6_1 C -0.5012578178 0.5479523529 0.0858387871 C3 -0.1201610000 2 H7_1 H -0.8110448440 0.5438395021 0.1771542659 H 0.1201610000 0 H5_1 H -0.1964033729 0.5596616153 -0.0095786179 H 0.1201610000 0 S0_1 S -1.1130406115 0.5613227826 0.2869271341 S2 -0.0456008000 3 C9_1 C -1.3168906220 0.6394115143 0.2833819903 C3 -0.4854364000 2 H6_1 H -0.4584396672 0.5128080071 0.0923760491 H 0.1201610000 0 C11_1 C -1.3758731829 0.5725583145 0.3556968052 C3 0.0995224000 2 C0_1 C -1.3704311469 0.6836364716 0.2614682689 C2 0.5043514000 1 C10_1 C -1.4611700051 0.6152599631 0.3463692884 C3 -0.1193350000 2 C1_1 C -1.4812106949 0.5380454285 0.4142125815 C4 -0.1639421000 3 N2_1 N -1.4160069697 0.7204326111 0.2432012982 N -0.4826460000 1 H8_1 H -1.6237277977 0.6293718866 0.3832745309 H 0.1201610000 0 H1_1 H -1.5617370942 0.5096202041 0.3787861420 H 0.0677642000 0 H2_1 H -1.6442268322 0.5520912682 0.4518717819 H 0.0677642000 0 H3_1 H -1.3257900207 0.5257401270 0.4580884643 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_196 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.5414207021 _cell_length_b 3.8976515451 _cell_length_c 30.2224959765 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.6542175068 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8238226587 0.5921997850 0.7373705040 S2 -0.0456008000 3 C8_0 C -0.8052114808 0.6969090088 0.6768817585 C3 0.4517458000 2 C11_0 C -0.9050103799 0.7480560061 0.7607881216 C3 0.0995224000 2 N0_0 N -0.7465779112 0.6408249584 0.6346082657 N -0.5066723000 2 C9_0 C -0.8603604049 0.8536987223 0.6753423222 C3 -0.4854364000 2 C1_0 C -0.9518480779 0.7359103175 0.8151342133 C4 -0.1639421000 3 C10_0 C -0.9165916421 0.8785583415 0.7234117150 C3 -0.1193350000 2 C2_0 C -0.6873163551 0.4946249314 0.6268516104 C3 0.4659746000 2 H0_0 H -0.7448205988 0.7205722396 0.6012205467 H 0.3325750000 0 C0_0 C -0.8571279655 0.9814459907 0.6307810374 C2 0.5043514000 1 H1_0 H -0.9624920220 0.4717839968 0.8293135695 H 0.0677642000 0 H2_0 H -0.9991776888 0.8587601288 0.8220925735 H 0.0677642000 0 H3_0 H -0.9309958438 0.8708935760 0.8367176804 H 0.0677642000 0 H8_0 H -0.9637094996 0.9955239885 0.7299023450 H 0.1201610000 0 C3_0 C -0.6334373944 0.4716372879 0.5771642258 C3 -0.3694294000 2 C7_0 C -0.6754512314 0.3617217829 0.6655790868 C3 -0.1393062000 2 N2_0 N -0.8517265417 1.0903341187 0.5929612592 N -0.4826460000 1 N1_0 N -0.6377060060 0.6069142143 0.5345403076 N 0.6580224000 2 C4_0 C -0.5722803136 0.3223058716 0.5683479618 C3 -0.0094750000 2 C6_0 C -0.6147029180 0.2158853658 0.6560416833 C3 -0.1201610000 2 H7_0 H -0.7142648378 0.3733674105 0.7039934113 H 0.1201610000 0 O0_0 O -0.6912722731 0.7485608848 0.5400329801 O1 -0.3770620000 2 O1_0 O -0.5881269155 0.5868100435 0.4926324410 O1 -0.3770620000 2 C5_0 C -0.5624924505 0.1964058273 0.6071749311 C3 -0.1201610000 2 H4_0 H -0.5326982769 0.3107502053 0.5302625103 H 0.1201610000 0 H6_0 H -0.6081471736 0.1144536890 0.6871207734 H 0.1201610000 0 H5_0 H -0.5146163920 0.0836327319 0.5995643300 H 0.1201610000 0 N2_1 N -0.8471350175 0.3034239009 0.8417488052 N -0.4826460000 1 C0_1 C -0.8494819974 0.1907573431 0.8784660041 C2 0.5043514000 1 C9_1 C -0.8519791061 0.0591654330 0.9226318731 C3 -0.4854364000 2 C8_1 C -0.7980570617 -0.1107737749 0.9242877425 C3 0.4517458000 2 C10_1 C -0.9085862454 0.0853458290 0.9705305590 C3 -0.1193350000 2 S0_1 S -0.8184692180 -0.2253719052 0.9848372103 S2 -0.0456008000 3 N0_1 N -0.7397660555 -0.1795587204 0.8821753399 N -0.5066723000 2 C11_1 C -0.8988037712 -0.0595684985 1.0078874085 C3 0.0995224000 2 H8_1 H -0.9545802503 0.2141513235 0.9767906171 H 0.1201610000 0 C2_1 C -0.6821373955 -0.3410565350 0.8752154527 C3 0.4659746000 2 H0_1 H -0.7379849994 -0.1118597506 0.8483614485 H 0.3325750000 0 C1_1 C -0.9467150227 -0.0824187200 1.0618992509 C4 -0.1639421000 3 C3_1 C -0.6300539898 -0.4029119755 0.8256761451 C3 -0.3694294000 2 C7_1 C -0.6701636946 -0.4520477940 0.9149143733 C3 -0.1393062000 2 H1_1 H -0.9598577151 -0.3493796222 1.0741602293 H 0.0677642000 0 H2_1 H -0.9926362649 0.0562723495 1.0690744503 H 0.0677642000 0 H3_1 H -0.9254287477 0.0318493347 1.0846465022 H 0.0677642000 0 N1_1 N -0.6338648574 -0.2878047338 0.7819120639 N 0.6580224000 2 C4_1 C -0.5711934432 -0.5744018245 0.8179064951 C3 -0.0094750000 2 C6_1 C -0.6118659778 -0.6213958628 0.9063606803 C3 -0.1201610000 2 H7_1 H -0.7062846859 -0.3998449946 0.9532989922 H 0.1201610000 0 O0_1 O -0.5862546842 -0.3460260546 0.7400295855 O1 -0.3770620000 2 O1_1 O -0.6850494224 -0.1251111172 0.7864686746 O1 -0.3770620000 2 C5_1 C -0.5619650843 -0.6861909640 0.8576437709 C3 -0.1201610000 2 H4_1 H -0.5331576663 -0.6165911699 0.7798010833 H 0.1201610000 0 H6_1 H -0.6051312954 -0.7038291866 0.9382279235 H 0.1201610000 0 H5_1 H -0.5164176691 -0.8226028921 0.8508466122 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_197 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.8096580904 _cell_length_b 23.6035832608 _cell_length_c 7.3412131218 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.8764648714 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9789978131 0.7985495848 -0.1199376585 S2 -0.0456008000 3 C8_0 C -0.8621568218 0.7867003657 -0.0437138842 C3 0.4517458000 2 C11_0 C -0.9665734936 0.8717739129 -0.1072586915 C3 0.0995224000 2 N0_0 N -0.8178605677 0.7353211684 -0.0177642590 N -0.5066723000 2 C9_0 C -0.8148333605 0.8385374219 -0.0105217898 C3 -0.4854364000 2 C1_0 C -1.0498633716 0.9097525015 -0.1528294226 C4 -0.1639421000 3 C10_0 C -0.8755104865 0.8862445788 -0.0477155496 C3 -0.1193350000 2 C2_0 C -0.8507759752 0.6807933104 -0.0378064184 C3 0.4659746000 2 H0_0 H -0.7469622739 0.7358506388 0.0315517570 H 0.3325750000 0 C0_0 C -0.7194992740 0.8411936504 0.0592200071 C2 0.5043514000 1 H1_0 H -1.0829675525 0.9000811963 -0.2862140649 H 0.0677642000 0 H2_0 H -1.0246813387 0.9538718062 -0.1542446599 H 0.0677642000 0 H3_0 H -1.1072071581 0.9063946202 -0.0509590125 H 0.0677642000 0 H8_0 H -0.8518421244 0.9298236783 -0.0282391073 H 0.1201610000 0 C3_0 C -0.7889224929 0.6341702343 0.0111780584 C3 -0.3694294000 2 C7_0 C -0.9445628902 0.6671974193 -0.1040031538 C3 -0.1393062000 2 N2_0 N -0.6405336522 0.8419891762 0.1199305710 N -0.4826460000 1 N1_0 N -0.6950476691 0.6418396023 0.0937460544 N 0.6580224000 2 C4_0 C -0.8200953182 0.5779991976 -0.0134284202 C3 -0.0094750000 2 C6_0 C -0.9743089439 0.6115485449 -0.1244156385 C3 -0.1201610000 2 H7_0 H -0.9957489368 0.7004197782 -0.1406085351 H 0.1201610000 0 O0_0 O -0.6608097229 0.6914320737 0.1113163731 O1 -0.3770620000 2 O1_0 O -0.6490022825 0.5996162388 0.1496109297 O1 -0.3770620000 2 C5_0 C -0.9117596741 0.5664065218 -0.0811123377 C3 -0.1201610000 2 H4_0 H -0.7708916067 0.5439305700 0.0245153689 H 0.1201610000 0 H6_0 H -1.0479820425 0.6030830719 -0.1723680350 H 0.1201610000 0 H5_0 H -0.9348884010 0.5225755582 -0.0977574721 H 0.1201610000 0 O1_1 O -1.1624389918 0.8006151278 -0.3713152878 O1 -0.3770620000 2 N1_1 N -1.2038598949 0.7544692922 -0.3995549270 N 0.6580224000 2 O0_1 O -1.1656502934 0.7079732179 -0.3484977935 O1 -0.3770620000 2 C3_1 C -1.2968477388 0.7540523502 -0.4884448827 C3 -0.3694294000 2 C2_1 C -1.3479520758 0.7028040627 -0.5307782406 C3 0.4659746000 2 C4_1 C -1.3380422053 0.8072266251 -0.5287483603 C3 -0.0094750000 2 N0_1 N -1.3066833278 0.6512235761 -0.4924640003 N -0.5066723000 2 C7_1 C -1.4416254211 0.7082662132 -0.6083013651 C3 -0.1393062000 2 C5_1 C -1.4294732520 0.8108015781 -0.6060222598 C3 -0.1201610000 2 H4_1 H -1.2955704193 0.8448066962 -0.4962508782 H 0.1201610000 0 C8_1 C -1.3379585080 0.5975259052 -0.5335537525 C3 0.4517458000 2 H0_1 H -1.2432695367 0.6556972364 -0.4169021530 H 0.3325750000 0 C6_1 C -1.4813877515 0.7608927855 -0.6441942169 C3 -0.1201610000 2 H7_1 H -1.4852038772 0.6707333650 -0.6355155112 H 0.1201610000 0 H5_1 H -1.4618718457 0.8518374567 -0.6359203784 H 0.1201610000 0 S0_1 S -1.4092290946 0.5783880108 -0.7189850242 S2 -0.0456008000 3 C9_1 C -1.3093728253 0.5490981730 -0.4358696391 C3 -0.4854364000 2 H6_1 H -1.5540540449 0.7634931029 -0.7028674500 H 0.1201610000 0 C11_1 C -1.4019283772 0.5066653088 -0.6674141057 C3 0.0995224000 2 C0_1 C -1.2527957623 0.5525086610 -0.2748759668 C2 0.5043514000 1 C10_1 C -1.3465072764 0.4977801846 -0.5139285992 C3 -0.1193350000 2 C1_1 C -1.4543881168 0.4644655266 -0.7833684343 C4 -0.1639421000 3 N2_1 N -1.2059365627 0.5563019060 -0.1408025009 N -0.4826460000 1 H8_1 H -1.3354931887 0.4562572652 -0.4526719722 H 0.1201610000 0 H1_1 H -1.5307085009 0.4762955198 -0.8043325414 H 0.0677642000 0 H2_1 H -1.4214747106 0.4599829673 -0.9181564538 H 0.0677642000 0 H3_1 H -1.4510856182 0.4228978246 -0.7168596840 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_198 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 20.1056613683 _cell_length_b 14.8424765088 _cell_length_c 3.9577497733 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3505770825 0.8303114799 0.3947873408 S2 -0.0456008000 3 C8_0 C -0.3253915235 0.9347561931 0.2522322568 C3 0.4517458000 2 C11_0 C -0.4316110791 0.8459476046 0.2538955176 C3 0.0995224000 2 N0_0 N -0.2640258175 0.9736041590 0.2898938222 N -0.5066723000 2 C9_0 C -0.3783240168 0.9790349549 0.0904371297 C3 -0.4854364000 2 C1_0 C -0.4827762994 0.7755160557 0.3180235399 C4 -0.1639421000 3 C10_0 C -0.4383306636 0.9275061244 0.0958855610 C3 -0.1193350000 2 C2_0 C -0.2064781908 0.9442212451 0.4388821665 C3 0.4659746000 2 H0_0 H -0.2587952189 1.0390341037 0.2005756674 H 0.3325750000 0 C0_0 C -0.3702782993 1.0632425690 -0.0685326370 C2 0.5043514000 1 H1_0 H -0.5293922923 0.7936863443 0.1915969324 H 0.0677642000 0 H2_0 H -0.4933420116 0.7692015651 0.5892208334 H 0.0677642000 0 H3_0 H -0.4661073406 0.7090990056 0.2301916181 H 0.0677642000 0 H8_0 H -0.4846428076 0.9504126223 -0.0176111875 H 0.1201610000 0 C3_0 C -0.1493759846 1.0023137727 0.4495237293 C3 -0.3694294000 2 C7_0 C -0.1992423903 0.8578193719 0.5850240974 C3 -0.1393062000 2 N2_0 N -0.3615835380 1.1320765864 -0.2068049166 N -0.4826460000 1 N1_0 N -0.1486682952 1.0898624709 0.2969972842 N 0.6580224000 2 C4_0 C -0.0900162071 0.9737752538 0.6036577280 C3 -0.0094750000 2 C6_0 C -0.1404415504 0.8312059806 0.7369334426 C3 -0.1201610000 2 H7_0 H -0.2401370041 0.8099005766 0.5776304937 H 0.1201610000 0 O0_0 O -0.2011339909 1.1202643662 0.1607399496 O1 -0.3770620000 2 O1_0 O -0.0959763609 1.1344776902 0.2959705876 O1 -0.3770620000 2 C5_0 C -0.0852399510 0.8894308382 0.7480250277 C3 -0.1201610000 2 H4_0 H -0.0483797737 1.0205151039 0.6061166014 H 0.1201610000 0 H6_0 H -0.1377312591 0.7641528440 0.8485550497 H 0.1201610000 0 H5_0 H -0.0389607298 0.8684878727 0.8668424816 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_199 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.8978092042 _cell_length_b 23.2214029783 _cell_length_c 10.5159620411 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.8277209922 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1221818654 0.8829302774 0.2291033688 S2 -0.0456008000 3 C8_0 C 0.0910051829 0.8678033650 0.3415581495 C3 0.4517458000 2 C11_0 C -0.0920171018 0.9568647878 0.2475703271 C3 0.0995224000 2 N0_0 N 0.1669197962 0.8146007709 0.3798393046 N -0.5066723000 2 C9_0 C 0.1836331573 0.9193116808 0.3914957936 C3 -0.4854364000 2 C1_0 C -0.2452296865 0.9965132058 0.1705891246 C4 -0.1639421000 3 C10_0 C 0.0772969485 0.9694251813 0.3369127793 C3 -0.1193350000 2 C2_0 C 0.0963938931 0.7599666076 0.3480198284 C3 0.4659746000 2 H0_0 H 0.3030266377 0.8135561154 0.4471667486 H 0.3325750000 0 C0_0 C 0.3595979156 0.9196815654 0.4865918042 C2 0.5043514000 1 H1_0 H -0.1060898036 1.0168258868 0.0918622622 H 0.0677642000 0 H2_0 H -0.3458172576 1.0308488119 0.2322434159 H 0.0677642000 0 H3_0 H -0.4058582322 0.9735302793 0.1278709342 H 0.0677642000 0 H8_0 H 0.1280589705 1.0128095278 0.3651077419 H 0.1201610000 0 C3_0 C 0.2073000595 0.7114522602 0.4084277572 C3 -0.3694294000 2 C7_0 C -0.0843999992 0.7474952483 0.2581243898 C3 -0.1393062000 2 N2_0 N 0.5053108777 0.9182157915 0.5658454215 N -0.4826460000 1 N1_0 N 0.3916548402 0.7175791577 0.5012928032 N 0.6580224000 2 C4_0 C 0.1374591090 0.6547963872 0.3785488392 C3 -0.0094750000 2 C6_0 C -0.1496081854 0.6912885941 0.2302394919 C3 -0.1201610000 2 H7_0 H -0.1781440738 0.7819760025 0.2090509842 H 0.1201610000 0 O0_0 O 0.4722777058 0.6740757606 0.5546113521 O1 -0.3770620000 2 O1_0 O 0.4706340241 0.7676133470 0.5287678709 O1 -0.3770620000 2 C5_0 C -0.0394875665 0.6444613990 0.2902910016 C3 -0.1201610000 2 H4_0 H 0.2294752758 0.6201033345 0.4273192439 H 0.1201610000 0 H6_0 H -0.2897453912 0.6838263661 0.1604579964 H 0.1201610000 0 H5_0 H -0.0937894948 0.6007274586 0.2665341187 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_200 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9098585121 _cell_length_b 30.7752538977 _cell_length_c 19.8041528337 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.7682005047 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2883511757 -0.2913795294 0.0967064933 S2 -0.0456008000 3 C8_0 C -1.4428352478 -0.3431417123 0.1148308833 C3 0.4517458000 2 C11_0 C -1.3568335876 -0.2949606903 0.0118817218 C3 0.0995224000 2 N0_0 N -1.4615817985 -0.3648712076 0.1756588941 N -0.5066723000 2 C9_0 C -1.5494221081 -0.3621818509 0.0564897326 C3 -0.4854364000 2 C1_0 C -1.2616920604 -0.2583612445 -0.0359710449 C4 -0.1639421000 3 C10_0 C -1.4979175563 -0.3342456115 -0.0014154097 C3 -0.1193350000 2 C2_0 C -1.3812704932 -0.3528797250 0.2382770479 C3 0.4659746000 2 H0_0 H -1.5497857282 -0.3967066902 0.1760698188 H 0.3325750000 0 C0_0 C -1.6971957009 -0.4039306043 0.0577500470 C2 0.5043514000 1 H1_0 H -1.3432379216 -0.2660622547 -0.0855845878 H 0.0677642000 0 H2_0 H -0.9819698521 -0.2530520957 -0.0436816596 H 0.0677642000 0 H3_0 H -1.3827611257 -0.2278929898 -0.0164925221 H 0.0677642000 0 H8_0 H -1.5644178756 -0.3429744236 -0.0513337760 H 0.1201610000 0 C3_0 C -1.4282720696 -0.3830909081 0.2938977463 C3 -0.3694294000 2 C7_0 C -1.2548429855 -0.3112416593 0.2524815806 C3 -0.1393062000 2 N2_0 N -1.8253304122 -0.4384165443 0.0607624486 N -0.4826460000 1 N1_0 N -1.5801310981 -0.4251415751 0.2883931763 N 0.6580224000 2 C4_0 C -1.3377673737 -0.3717958759 0.3581055790 C3 -0.0094750000 2 C6_0 C -1.1716819025 -0.3006069428 0.3162974690 C3 -0.1201610000 2 H7_0 H -1.2245760405 -0.2864049233 0.2131378825 H 0.1201610000 0 O0_0 O -1.6529933218 -0.4381724361 0.2312002417 O1 -0.3770620000 2 O1_0 O -1.6425859299 -0.4479921089 0.3405738752 O1 -0.3770620000 2 C5_0 C -1.2084540376 -0.3311060149 0.3695906285 C3 -0.1201610000 2 H4_0 H -1.3739399037 -0.3962605676 0.3979726927 H 0.1201610000 0 H6_0 H -1.0816703922 -0.2677369633 0.3243547567 H 0.1201610000 0 H5_0 H -1.1397874340 -0.3227067318 0.4195739823 H 0.1201610000 0 O0_1 O -0.8660714588 -0.1995141859 0.0608625545 O1 -0.3770620000 2 N1_1 N -0.8288345580 -0.1753001153 0.1100207075 N 0.6580224000 2 O1_1 O -0.6974326785 -0.1892030063 0.1611525044 O1 -0.3770620000 2 C3_1 C -0.9334183251 -0.1307071481 0.1077973805 C3 -0.3694294000 2 C2_1 C -0.8929607327 -0.1003473926 0.1612401305 C3 0.4659746000 2 C4_1 C -1.0735254196 -0.1174424556 0.0491082112 C3 -0.0094750000 2 N0_1 N -0.7598157601 -0.1139460541 0.2183145832 N -0.5066723000 2 C7_1 C -0.9952214825 -0.0569716772 0.1509615006 C3 -0.1393062000 2 C5_1 C -1.1715342598 -0.0748739946 0.0410958338 C3 -0.1201610000 2 H4_1 H -1.1017601869 -0.1420180751 0.0107245556 H 0.1201610000 0 C8_1 C -0.7159769286 -0.0931783257 0.2779099011 C3 0.4517458000 2 H0_1 H -0.6996202620 -0.1468185034 0.2154408595 H 0.3325750000 0 C6_1 C -1.1302982971 -0.0445435463 0.0926050448 C3 -0.1201610000 2 H7_1 H -0.9651302841 -0.0322512993 0.1889952588 H 0.1201610000 0 H5_1 H -1.2818223475 -0.0650561402 -0.0043883618 H 0.1201610000 0 S0_1 S -0.8313018657 -0.0405465180 0.3007965549 S2 -0.0456008000 3 C9_1 C -0.5778976979 -0.1141245084 0.3314118690 C3 -0.4854364000 2 H6_1 H -1.2044924639 -0.0106810518 0.0869121925 H 0.1201610000 0 C11_1 C -0.7086485728 -0.0463549905 0.3816628027 C3 0.0995224000 2 C0_1 C -0.4421735273 -0.1565783454 0.3262050570 C2 0.5043514000 1 C10_1 C -0.5789381601 -0.0870040752 0.3899206058 C3 -0.1193350000 2 C1_1 C -0.7516969524 -0.0100822734 0.4317857173 C4 -0.1639421000 3 N2_1 N -0.3196280333 -0.1913659085 0.3212444834 N -0.4826460000 1 H8_1 H -0.4839791357 -0.0972977769 0.4366161290 H 0.1201610000 0 H1_1 H -0.6443764111 -0.0198388685 0.4780862020 H 0.0677642000 0 H2_1 H -0.6220363930 0.0195550457 0.4109409258 H 0.0677642000 0 H3_1 H -1.0250035262 -0.0022517555 0.4460250376 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_201 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 48.7898352431 _cell_length_b 7.1030105859 _cell_length_c 14.2335135894 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.2595795966 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4342242934 1.2372176051 0.6126225876 S2 -0.0456008000 3 C8_0 C 0.4291984708 1.1971651105 0.4993546861 C3 0.4517458000 2 C11_0 C 0.4710839684 1.2545700198 0.5650315499 C3 0.0995224000 2 N0_0 N 0.4035571689 1.1653580067 0.4805606064 N -0.5066723000 2 C9_0 C 0.4557436488 1.1954418632 0.4266114800 C3 -0.4854364000 2 C1_0 C 0.4887334917 1.2931193309 0.6328765965 C4 -0.1639421000 3 C10_0 C 0.4793169542 1.2277491154 0.4655594837 C3 -0.1193350000 2 C2_0 C 0.3758758841 1.1828895826 0.5389613299 C3 0.4659746000 2 H0_0 H 0.4042107667 1.1187162269 0.4108709441 H 0.3325750000 0 C0_0 C 0.4587164893 1.1656342607 0.3262621696 C2 0.5043514000 1 H1_0 H 0.4897675973 1.1685384501 0.6776541471 H 0.0677642000 0 H2_0 H 0.4798649696 1.4103142026 0.6829455160 H 0.0677642000 0 H3_0 H 0.5105368598 1.3316349077 0.5904721186 H 0.0677642000 0 H8_0 H 0.5014097321 1.2296852508 0.4193560914 H 0.1201610000 0 C3_0 C 0.3524705189 1.1349575903 0.5013656804 C3 -0.3694294000 2 C7_0 C 0.3686743678 1.2479414647 0.6368424493 C3 -0.1393062000 2 N2_0 N 0.4614543044 1.1408412850 0.2426297828 N -0.4826460000 1 N1_0 N 0.3565296050 1.0595717844 0.4050577428 N 0.6580224000 2 C4_0 C 0.3239374481 1.1548662680 0.5598421782 C3 -0.0094750000 2 C6_0 C 0.3405467956 1.2623992383 0.6936940430 C3 -0.1201610000 2 H7_0 H 0.3853279565 1.2899330804 0.6693381366 H 0.1201610000 0 O0_0 O 0.3353039528 1.0092377162 0.3794306859 O1 -0.3770620000 2 O1_0 O 0.3817668706 1.0418974463 0.3477594067 O1 -0.3770620000 2 C5_0 C 0.3178802494 1.2164727730 0.6555064715 C3 -0.1201610000 2 H4_0 H 0.3071116559 1.1177243052 0.5270883218 H 0.1201610000 0 H6_0 H 0.3360824246 1.3104981107 0.7691089179 H 0.1201610000 0 H5_0 H 0.2958859508 1.2287513976 0.7014961519 H 0.1201610000 0 O1_1 O 0.4128960268 1.4928337014 0.8014157286 O1 -0.3770620000 2 N1_1 N 0.3918159069 1.4435515430 0.8697435694 N 0.6580224000 2 O0_1 O 0.3664519301 1.4642215517 0.8639657502 O1 -0.3770620000 2 C3_1 C 0.3961787170 1.3655409155 0.9570263879 C3 -0.3694294000 2 C2_1 C 0.3729890811 1.3188271276 1.0416995272 C3 0.4659746000 2 C4_1 C 0.4248094324 1.3405335648 0.9570526775 C3 -0.0094750000 2 N0_1 N 0.3451795782 1.3385127808 1.0396481281 N -0.5066723000 2 C7_1 C 0.3805021788 1.2515631870 1.1243700072 C3 -0.1393062000 2 C5_1 C 0.4311827401 1.2747358638 1.0394692236 C3 -0.1201610000 2 H4_1 H 0.4414036574 1.3764141653 0.8901944851 H 0.1201610000 0 C8_1 C 0.3198111923 1.3021748020 1.1097100152 C3 0.4517458000 2 H0_1 H 0.3442076973 1.3841115952 0.9714771190 H 0.3325750000 0 C6_1 C 0.4087311795 1.2316940608 1.1235870040 C3 -0.1201610000 2 H7_1 H 0.3639974568 1.2112790727 1.1904952468 H 0.1201610000 0 H5_1 H 0.4532405341 1.2555142985 1.0402112362 H 0.1201610000 0 S0_1 S 0.3151930379 1.2721170611 1.2334083498 S2 -0.0456008000 3 C9_1 C 0.2932805994 1.2896186492 1.0897669283 C3 -0.4854364000 2 H6_1 H 0.4134543058 1.1811231613 1.1893334060 H 0.1201610000 0 C11_1 C 0.2785958781 1.2375359294 1.2591594706 C3 0.0995224000 2 C0_1 C 0.2898959927 1.3166213413 0.9956081029 C2 0.5043514000 1 C10_1 C 0.2701262711 1.2508704274 1.1756896986 C3 -0.1193350000 2 C1_1 C 0.2613440520 1.2009781814 1.3625312094 C4 -0.1639421000 3 N2_1 N 0.2867933638 1.3425634150 0.9179788034 N -0.4826460000 1 H8_1 H 0.2482360921 1.2311927763 1.1728955920 H 0.1201610000 0 H1_1 H 0.2703514701 1.0845974512 1.3951985148 H 0.0677642000 0 H2_1 H 0.2394003938 1.1625459708 1.3647991755 H 0.0677642000 0 H3_1 H 0.2606506681 1.3267332422 1.4083029729 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_202 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.6165895129 _cell_length_b 3.9371178583 _cell_length_c 29.1062039356 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.4142982588 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1366159313 0.0929411687 0.8977042429 S2 -0.0456008000 3 C8_0 C -0.1463777785 0.1362069521 0.8396109824 C3 0.4517458000 2 C11_0 C -0.0598453028 -0.0849290182 0.8886710667 C3 0.0995224000 2 N0_0 N -0.2005020814 0.2563194578 0.8197187266 N -0.5066723000 2 C9_0 C -0.0911803042 0.0124878347 0.8141420370 C3 -0.4854364000 2 C1_0 C -0.0229827544 -0.1873925942 0.9289660056 C4 -0.1639421000 3 C10_0 C -0.0424272989 -0.1119115679 0.8426458057 C3 -0.1193350000 2 C2_0 C -0.2555596044 0.4136026272 0.8380381749 C3 0.4659746000 2 H0_0 H -0.2025310350 0.2207438296 0.7845490722 H 0.3325750000 0 C0_0 C -0.0855962601 0.0113910179 0.7656144466 C2 0.5043514000 1 H1_0 H -0.0124686374 0.0305060294 0.9509947698 H 0.0677642000 0 H2_0 H 0.0235701094 -0.2992093005 0.9166414857 H 0.0677642000 0 H3_0 H -0.0503422202 -0.3728043785 0.9507692466 H 0.0677642000 0 H8_0 H 0.0033949564 -0.2182636090 0.8285553617 H 0.1201610000 0 C3_0 C -0.3068073446 0.5020253961 0.8090136733 C3 -0.3694294000 2 C7_0 C -0.2652809920 0.5004264212 0.8850862128 C3 -0.1393062000 2 N2_0 N -0.0819234451 0.0113357110 0.7252824115 N -0.4826460000 1 N1_0 N -0.3045696633 0.4247699851 0.7609545604 N 0.6580224000 2 C4_0 C -0.3632717691 0.6674666177 0.8271655555 C3 -0.0094750000 2 C6_0 C -0.3215188690 0.6596803435 0.9021955444 C3 -0.1201610000 2 H7_0 H -0.2280017980 0.4475975924 0.9089215627 H 0.1201610000 0 O0_0 O -0.3506758092 0.5112957467 0.7376824659 O1 -0.3770620000 2 O1_0 O -0.2558018350 0.2661127784 0.7427997934 O1 -0.3770620000 2 C5_0 C -0.3711805054 0.7442904342 0.8733540927 C3 -0.1201610000 2 H4_0 H -0.3999286238 0.7297694234 0.8032484805 H 0.1201610000 0 H6_0 H -0.3267217340 0.7232429011 0.9385607683 H 0.1201610000 0 H5_0 H -0.4147020156 0.8714206414 0.8877470808 H 0.1201610000 0 O1_1 O -0.1632749245 0.6055287777 0.9889999453 O1 -0.3770620000 2 N1_1 N -0.2038818152 0.7909728678 1.0106818694 N 0.6580224000 2 O0_1 O -0.2533650175 0.9029427892 0.9918542372 O1 -0.3770620000 2 C3_1 C -0.1948878668 0.8744324720 1.0576323655 C3 -0.3694294000 2 C2_1 C -0.2430057203 1.0524044687 1.0861884709 C3 0.4659746000 2 C4_1 C -0.1370398890 0.7589610682 1.0755500333 C3 -0.0094750000 2 N0_1 N -0.2984247300 1.1701980814 1.0678919513 N -0.5066723000 2 C7_1 C -0.2298438996 1.0922960138 1.1329483130 C3 -0.1393062000 2 C5_1 C -0.1254535284 0.8090084865 1.1211588968 C3 -0.1201610000 2 H4_1 H -0.1028406202 0.6250629365 1.0520726255 H 0.1201610000 0 C8_1 C -0.3527340238 1.3266874280 1.0876868289 C3 0.4517458000 2 H0_1 H -0.2991611516 1.1094084058 1.0332638078 H 0.3325750000 0 C6_1 C -0.1728321942 0.9740976061 1.1498755153 C3 -0.1201610000 2 H7_1 H -0.2645383196 1.2167800513 1.1570206164 H 0.1201610000 0 H5_1 H -0.0811998524 0.7167230157 1.1354265870 H 0.1201610000 0 S0_1 S -0.3634546108 1.4707852642 1.1435799486 S2 -0.0456008000 3 C9_1 C -0.4086512976 1.3914932328 1.0638288885 C3 -0.4854364000 2 H6_1 H -0.1648200039 1.0113462479 1.1861294520 H 0.1201610000 0 C11_1 C -0.4421131430 1.6086896426 1.1361511737 C3 0.0995224000 2 C0_1 C -0.4140740964 1.2921449935 1.0176371057 C2 0.5043514000 1 C10_1 C -0.4589719453 1.5521293990 1.0920062334 C3 -0.1193350000 2 C1_1 C -0.4812013290 1.7571324588 1.1761424250 C4 -0.1639421000 3 N2_1 N -0.4172235900 1.2037167334 0.9794098634 N -0.4826460000 1 H8_1 H -0.5056369242 1.6214015199 1.0790612683 H 0.1201610000 0 H1_1 H -0.4564460911 1.9743059725 1.1910106194 H 0.0677642000 0 H2_1 H -0.5284125975 1.8405773382 1.1650118355 H 0.0677642000 0 H3_1 H -0.4902425435 1.5703589741 1.2039855353 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_203 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 10.0327193555 _cell_length_b 14.6854588156 _cell_length_c 16.4143440793 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5278977517 0.8425313682 0.5827365005 S2 -0.0456008000 3 C8_0 C 0.4779338456 0.8656945861 0.6812538127 C3 0.4517458000 2 C11_0 C 0.6530681680 0.7683379739 0.6138140294 C3 0.0995224000 2 N0_0 N 0.3788229175 0.9237528574 0.7057216128 N -0.5066723000 2 C9_0 C 0.5566811435 0.8160775464 0.7365429597 C3 -0.4854364000 2 C1_0 C 0.7396533325 0.7238913664 0.5517821058 C4 -0.1639421000 3 C10_0 C 0.6555835442 0.7616190099 0.6970130584 C3 -0.1193350000 2 C2_0 C 0.2916366009 0.9774131893 0.6630538922 C3 0.4659746000 2 H0_0 H 0.3648222652 0.9309247231 0.7680524974 H 0.3325750000 0 C0_0 C 0.5385968429 0.8214042626 0.8215332929 C2 0.5043514000 1 H1_0 H 0.7967200534 0.6687563650 0.5803150965 H 0.0677642000 0 H2_0 H 0.8118543557 0.7724966310 0.5263691359 H 0.0677642000 0 H3_0 H 0.6811023848 0.6960070135 0.5010180856 H 0.0677642000 0 H8_0 H 0.7267087430 0.7196892249 0.7301574976 H 0.1201610000 0 C3_0 C 0.1924104741 1.0295247464 0.7055901353 C3 -0.3694294000 2 C7_0 C 0.2906425057 0.9835514193 0.5772281613 C3 -0.1393062000 2 N2_0 N 0.5230184734 0.8278215853 0.8920318718 N -0.4826460000 1 N1_0 N 0.1846980692 1.0325316993 0.7925665633 N 0.6580224000 2 C4_0 C 0.0961356301 1.0801030662 0.6626546503 C3 -0.0094750000 2 C6_0 C 0.1953713035 1.0339313719 0.5361824938 C3 -0.1201610000 2 H7_0 H 0.3652942382 0.9476827255 0.5415881871 H 0.1201610000 0 O0_0 O 0.2716493286 0.9905938629 0.8344730382 O1 -0.3770620000 2 O1_0 O 0.0938670184 1.0769696057 0.8260487407 O1 -0.3770620000 2 C5_0 C 0.0961972149 1.0819357255 0.5786126692 C3 -0.1201610000 2 H4_0 H 0.0220966649 1.1172814292 0.6977776079 H 0.1201610000 0 H6_0 H 0.1979188956 1.0351036620 0.4698148673 H 0.1201610000 0 H5_0 H 0.0209930609 1.1200327852 0.5451722425 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_204 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 14.9718730461 _cell_length_b 21.2088010316 _cell_length_c 7.5140540892 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0382252462 0.1251823481 0.8945099872 S2 -0.0456008000 3 C8_0 C -0.0751428749 0.1123690315 0.8721676432 C3 0.4517458000 2 C11_0 C 0.0230169991 0.1952702127 1.0099135493 C3 0.0995224000 2 N0_0 N -0.1147226858 0.0622093428 0.7889393909 N -0.5066723000 2 C9_0 C -0.1229008693 0.1620256233 0.9512688648 C3 -0.4854364000 2 C1_0 C 0.1026577839 0.2302136111 1.0774044444 C4 -0.1639421000 3 C10_0 C -0.0659054594 0.2086288250 1.0289907137 C3 -0.1193350000 2 C2_0 C -0.0806158949 0.0063216114 0.7278288529 C3 0.4659746000 2 H0_0 H -0.1827512774 0.0653551641 0.7659858242 H 0.3325750000 0 C0_0 C -0.2170249693 0.1637052245 0.9575097261 C2 0.5043514000 1 H1_0 H 0.0806655149 0.2715799015 1.1533628923 H 0.0677642000 0 H2_0 H 0.1462854435 0.2466058469 0.9689519944 H 0.0677642000 0 H3_0 H 0.1434192173 0.2003192058 1.1654203468 H 0.0677642000 0 H8_0 H -0.0917740955 0.2499732677 1.0975606191 H 0.1201610000 0 C3_0 C -0.1369477662 -0.0377192182 0.6360132386 C3 -0.3694294000 2 C7_0 C 0.0096879230 -0.0115201971 0.7499932309 C3 -0.1393062000 2 N2_0 N -0.2952174456 0.1639313107 0.9626242959 N -0.4826460000 1 N1_0 N -0.2294653335 -0.0260069122 0.6020666356 N 0.6580224000 2 C4_0 C -0.1028461011 -0.0952702765 0.5726139687 C3 -0.0094750000 2 C6_0 C 0.0418882448 -0.0680972169 0.6852344704 C3 -0.1201610000 2 H7_0 H 0.0558921219 0.0188046895 0.8216245380 H 0.1201610000 0 O0_0 O -0.2733693363 -0.0645073625 0.5119195377 O1 -0.3770620000 2 O1_0 O -0.2655681933 0.0235022254 0.6636645407 O1 -0.3770620000 2 C5_0 C -0.0141659396 -0.1107623460 0.5961605787 C3 -0.1201610000 2 H4_0 H -0.1489626520 -0.1263080891 0.5031745854 H 0.1201610000 0 H6_0 H 0.1119263648 -0.0798017694 0.7048541057 H 0.1201610000 0 H5_0 H 0.0129913570 -0.1550717644 0.5472262683 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_205 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.3380585083 _cell_length_b 7.9898728142 _cell_length_c 23.1126760583 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.4739268997 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4107290173 0.5936738291 0.8341939189 S2 -0.0456008000 3 C8_0 C -0.5403371321 0.5909125527 0.8349144143 C3 0.4517458000 2 C11_0 C -0.4371284600 0.5415043898 0.7587680107 C3 0.0995224000 2 N0_0 N -0.5795080574 0.6136359248 0.8839539758 N -0.5066723000 2 C9_0 C -0.6009623426 0.5486407386 0.7779449036 C3 -0.4854364000 2 C1_0 C -0.3514255412 0.5233798325 0.7283317683 C4 -0.1639421000 3 C10_0 C -0.5411421654 0.5220272156 0.7353014909 C3 -0.1193350000 2 C2_0 C -0.5356080164 0.6826713088 0.9388746778 C3 0.4659746000 2 H0_0 H -0.6524745029 0.5664244880 0.8819282588 H 0.3325750000 0 C0_0 C -0.7093470656 0.5300065892 0.7642820150 C2 0.5043514000 1 H1_0 H -0.3837463359 0.4909394001 0.6812636755 H 0.0677642000 0 H2_0 H -0.2976887860 0.4221950840 0.7476830843 H 0.0677642000 0 H3_0 H -0.3055913327 0.6386291958 0.7302965414 H 0.0677642000 0 H8_0 H -0.5763340348 0.4914583292 0.6887256265 H 0.1201610000 0 C3_0 C -0.5860323900 0.6709072457 0.9868073378 C3 -0.3694294000 2 C7_0 C -0.4403454704 0.7690930646 0.9511036512 C3 -0.1393062000 2 N2_0 N -0.7992852195 0.5114528279 0.7523347710 N -0.4826460000 1 N1_0 N -0.6827875615 0.5860126582 0.9808487743 N 0.6580224000 2 C4_0 C -0.5409246726 0.7410521429 1.0430802847 C3 -0.0094750000 2 C6_0 C -0.3967586563 0.8360696160 1.0069347286 C3 -0.1201610000 2 H7_0 H -0.4005336105 0.7897900438 0.9160034404 H 0.1201610000 0 O0_0 O -0.7284968208 0.5247978277 0.9305256068 O1 -0.3770620000 2 O1_0 O -0.7199437824 0.5729186805 1.0249448663 O1 -0.3770620000 2 C5_0 C -0.4464128370 0.8213364892 1.0535621623 C3 -0.1201610000 2 H4_0 H -0.5835558988 0.7312461463 1.0773696420 H 0.1201610000 0 H6_0 H -0.3239419850 0.9041025046 1.0138793924 H 0.1201610000 0 H5_0 H -0.4117333796 0.8755369482 1.0971725615 H 0.1201610000 0 H6_1 H -0.1892620537 0.4667390620 0.8505645503 H 0.1201610000 0 C6_1 C -0.1197348682 0.5429777632 0.8560765289 C3 -0.1201610000 2 C5_1 C -0.0713275080 0.5596789505 0.8089446877 C3 -0.1201610000 2 C7_1 C -0.0796232242 0.6179991759 0.9108831540 C3 -0.1393062000 2 C4_1 C 0.0176583951 0.6546093647 0.8177217218 C3 -0.0094750000 2 H5_1 H -0.1023317386 0.4962073156 0.7665123043 H 0.1201610000 0 C2_1 C 0.0127329072 0.7128718039 0.9220259677 C3 0.4659746000 2 H7_1 H -0.1194789121 0.5979469366 0.9459708523 H 0.1201610000 0 C3_1 C 0.0604103697 0.7311995687 0.8731663619 C3 -0.3694294000 2 H4_1 H 0.0589477505 0.6687603381 0.7829816432 H 0.1201610000 0 N0_1 N 0.0570482903 0.7842637424 0.9761303387 N -0.5066723000 2 N1_1 N 0.1535621180 0.8249925128 0.8779514143 N 0.6580224000 2 C8_1 C 0.0254795585 0.7929341492 1.0280549394 C3 0.4517458000 2 H0_1 H 0.1269446877 0.8406690360 0.9759664269 H 0.3325750000 0 O0_1 O 0.1871272190 0.8467474471 0.8327854492 O1 -0.3770620000 2 O1_1 O 0.2011911784 0.8844982439 0.9283481288 O1 -0.3770620000 2 S0_1 S -0.0918575701 0.7259111757 1.0385342893 S2 -0.0456008000 3 C9_1 C 0.0858109248 0.8634166404 1.0810914982 C3 -0.4854364000 2 C11_1 C -0.0616407153 0.7894741512 1.1127279463 C3 0.0995224000 2 C0_1 C 0.1862074036 0.9281321371 1.0870988612 C2 0.5043514000 1 C10_1 C 0.0345300046 0.8610005397 1.1285365382 C3 -0.1193350000 2 C1_1 C -0.1355793822 0.7578807831 1.1502272742 C4 -0.1639421000 3 N2_1 N 0.2698467430 0.9820014612 1.0927587609 N -0.4826460000 1 H8_1 H 0.0703010844 0.9096468871 1.1729309133 H 0.1201610000 0 H1_1 H -0.1056895925 0.8133121787 1.1944901585 H 0.0677642000 0 H2_1 H -0.2121433434 0.8121426763 1.1304872806 H 0.0677642000 0 H3_1 H -0.1459818648 0.6235544595 1.1565243796 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_206 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.8225306742 _cell_length_b 3.9345335336 _cell_length_c 31.9397491616 _cell_angle_alpha 90.0000000000 _cell_angle_beta 130.5399805613 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6475448231 0.1062554282 0.9899219431 S2 -0.0456008000 3 C8_0 C 0.6695259506 0.0612006751 1.0532754144 C3 0.4517458000 2 C11_0 C 0.5657122192 -0.0903725685 0.9550998809 C3 0.0995224000 2 N0_0 N 0.7302593481 0.1678456823 1.1035892549 N -0.5066723000 2 C9_0 C 0.6148784476 -0.1073624785 1.0471577326 C3 -0.4854364000 2 C1_0 C 0.5161855914 -0.1401270106 0.8943219864 C4 -0.1639421000 3 C10_0 C 0.5564835298 -0.1893330894 0.9910918107 C3 -0.1193350000 2 C2_0 C 0.7884441078 0.3422224703 1.1190071805 C3 0.4659746000 2 H0_0 H 0.7342651239 0.1164611687 1.1374307929 H 0.3325750000 0 C0_0 C 0.6196016599 -0.1994595132 1.0920885137 C2 0.5043514000 1 H1_0 H 0.5419393910 -0.2745243624 0.8812995598 H 0.0677642000 0 H2_0 H 0.4964095544 0.1032825061 0.8723035944 H 0.0677642000 0 H3_0 H 0.4703622799 -0.2877411938 0.8819484332 H 0.0677642000 0 H8_0 H 0.5091813760 -0.3208793005 0.9778882300 H 0.1201610000 0 C3_0 C 0.8449131465 0.4229001309 1.1759861127 C3 -0.3694294000 2 C7_0 C 0.7968166679 0.4516570164 1.0813347353 C3 -0.1393062000 2 N2_0 N 0.6243720935 -0.2836907956 1.1295639159 N -0.4826460000 1 N1_0 N 0.8438359106 0.3257686455 1.2187286755 N 0.6580224000 2 C4_0 C 0.9054401128 0.5987124519 1.1926805447 C3 -0.0094750000 2 C6_0 C 0.8566194322 0.6259454598 1.0985930490 C3 -0.1201610000 2 H7_0 H 0.7557375737 0.3997784975 1.0375729142 H 0.1201610000 0 O0_0 O 0.8950946525 0.4031054012 1.2674517531 O1 -0.3770620000 2 O1_0 O 0.7913412266 0.1613855586 1.2064623970 O1 -0.3770620000 2 C5_0 C 0.9118673740 0.6989914722 1.1547008099 C3 -0.1201610000 2 H4_0 H 0.9464719465 0.6537515053 1.2363693008 H 0.1201610000 0 H6_0 H 0.8603173372 0.7070087532 1.0678594932 H 0.1201610000 0 H5_0 H 0.9589518724 0.8353464704 1.1681304523 H 0.1201610000 0 O0_1 O 0.6019548151 0.2708581330 0.8717827925 O1 -0.3770620000 2 N1_1 N 0.6543150515 0.3190086824 0.8749999784 N 0.6580224000 2 O1_1 O 0.7093449893 0.4693535349 0.9161042140 O1 -0.3770620000 2 C3_1 C 0.6513360860 0.2054244085 0.8309351741 C3 -0.3694294000 2 C2_1 C 0.7077564190 0.2634491922 0.8301338807 C3 0.4659746000 2 C4_1 C 0.5887942889 0.0397399314 0.7867529106 C3 -0.0094750000 2 N0_1 N 0.7684878950 0.4229677188 0.8735246110 N -0.5066723000 2 C7_1 C 0.6966580539 0.1489871749 0.7830476386 C3 -0.1393062000 2 C5_1 C 0.5799497602 -0.0677560164 0.7414891582 C3 -0.1201610000 2 H4_1 H 0.5480070467 -0.0013303928 0.7896790315 H 0.1201610000 0 C8_1 C 0.8294676204 0.5076211479 0.8833839315 C3 0.4517458000 2 H0_1 H 0.7664545498 0.4830742484 0.9041305334 H 0.3325750000 0 C6_1 C 0.6346349492 -0.0122644887 0.7399678959 C3 -0.1201610000 2 H7_1 H 0.7372312917 0.1880310959 0.7798511109 H 0.1201610000 0 H5_1 H 0.5310588086 -0.1937661117 0.7074512876 H 0.1201610000 0 S0_1 S 0.8489932477 0.4431189019 0.8410612945 S2 -0.0456008000 3 C9_1 C 0.8870083232 0.6653990880 0.9325570467 C3 -0.4854364000 2 H6_1 H 0.6290585873 -0.0957337564 0.7047337924 H 0.1201610000 0 C11_1 C 0.9331498280 0.6164603115 0.8882513903 C3 0.0995224000 2 C0_1 C 0.8843710718 0.7649004201 0.9735751421 C2 0.5043514000 1 C10_1 C 0.9454357011 0.7218877718 0.9346351598 C3 -0.1193350000 2 C1_1 C 0.9814980003 0.6367083798 0.8758037142 C4 -0.1639421000 3 N2_1 N 0.8804181377 0.8525448295 1.0065657233 N -0.4826460000 1 H8_1 H 0.9949946156 0.8383484150 0.9693137571 H 0.1201610000 0 H1_1 H 0.9563990658 0.5360302678 0.8348289249 H 0.0677642000 0 H2_1 H 0.9967760021 0.9013429565 0.8775334820 H 0.0677642000 0 H3_1 H 1.0303959447 0.4937582506 0.9068005363 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_207 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 40.5767509172 _cell_length_b 3.8772566918 _cell_length_c 15.1681776482 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.0346465105 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9118661035 0.4441628028 -0.4008851134 S2 -0.0456008000 3 C8_0 C -0.9020306106 0.5619866573 -0.5066010390 C3 0.4517458000 2 C11_0 C -0.9524960060 0.5807035084 -0.4156025302 C3 0.0995224000 2 N0_0 N -0.8725422933 0.5155289612 -0.5464080554 N -0.5066723000 2 C9_0 C -0.9295484089 0.7089241806 -0.5510565277 C3 -0.4854364000 2 C1_0 C -0.9760511371 0.5489480907 -0.3428819679 C4 -0.1639421000 3 C10_0 C -0.9579574252 0.7146925777 -0.4982572949 C3 -0.1193350000 2 C2_0 C -0.8433055806 0.3736823982 -0.5165979125 C3 0.4659746000 2 H0_0 H -0.8717463310 0.5824588369 -0.6125313646 H 0.3325750000 0 C0_0 C -0.9284726920 0.8386946518 -0.6375386056 C2 0.5043514000 1 H1_0 H -0.9666349094 0.6836195004 -0.2834517298 H 0.0677642000 0 H2_0 H -0.9800893858 0.2787552159 -0.3243214816 H 0.0677642000 0 H3_0 H -0.9999043175 0.6612641280 -0.3637695749 H 0.0677642000 0 H8_0 H -0.9816517126 0.8160314657 -0.5217317764 H 0.1201610000 0 C3_0 C -0.8171629128 0.3199469981 -0.5764702734 C3 -0.3694294000 2 C7_0 C -0.8370711399 0.2741511654 -0.4279902506 C3 -0.1393062000 2 N2_0 N -0.9270267658 0.9504987971 -0.7090905991 N -0.4826460000 1 N1_0 N -0.8195347551 0.4221550349 -0.6673655381 N 0.6580224000 2 C4_0 C -0.7873143162 0.1668905667 -0.5473690136 C3 -0.0094750000 2 C6_0 C -0.8074517767 0.1249729136 -0.4007552424 C3 -0.1201610000 2 H7_0 H -0.8552742484 0.3215581833 -0.3785093798 H 0.1201610000 0 O0_0 O -0.8450959716 0.5793792865 -0.6964929412 O1 -0.3770620000 2 O1_0 O -0.7961463673 0.3580401437 -0.7160975207 O1 -0.3770620000 2 C5_0 C -0.7823452836 0.0680019832 -0.4605434000 C3 -0.1201610000 2 H4_0 H -0.7682211878 0.1301009252 -0.5949433410 H 0.1201610000 0 H6_0 H -0.8038400357 0.0537713773 -0.3316123557 H 0.1201610000 0 H5_0 H -0.7589998282 -0.0487335576 -0.4394691667 H 0.1201610000 0 H5_1 H -0.7478187116 0.5488503731 -0.3211264514 H 0.1201610000 0 C5_1 C -0.7245101879 0.4315866195 -0.2999419559 C3 -0.1201610000 2 C4_1 C -0.7195896427 0.3332338743 -0.2130590455 C3 -0.0094750000 2 C6_1 C -0.6994108513 0.3733870715 -0.3596734063 C3 -0.1201610000 2 C3_1 C -0.6897912937 0.1794030805 -0.1838564660 C3 -0.3694294000 2 H4_1 H -0.7386868082 0.3709247356 -0.1655392109 H 0.1201610000 0 C7_1 C -0.6698440732 0.2233550062 -0.3323360401 C3 -0.1393062000 2 H6_1 H -0.7029960011 0.4441330861 -0.4288529591 H 0.1201610000 0 N1_1 N -0.6874513928 0.0779733094 -0.0928899490 N 0.6580224000 2 C2_1 C -0.6636626926 0.1241971066 -0.2436812008 C3 0.4659746000 2 H7_1 H -0.6516575523 0.1744875967 -0.3817776975 H 0.1201610000 0 O0_1 O -0.6619738600 -0.0805261965 -0.0637232508 O1 -0.3770620000 2 O1_1 O -0.7107888247 0.1440550959 -0.0441435960 O1 -0.3770620000 2 N0_1 N -0.6344969919 -0.0190480121 -0.2138231000 N -0.5066723000 2 C8_1 C -0.6049977080 -0.0660778785 -0.2535371127 C3 0.4517458000 2 H0_1 H -0.6353622049 -0.0868380965 -0.1477690568 H 0.3325750000 0 S0_1 S -0.5948740396 0.0585123526 -0.3585474567 S2 -0.0456008000 3 C9_1 C -0.5776745294 -0.2180668430 -0.2094279320 C3 -0.4854364000 2 C11_1 C -0.5543283553 -0.0809882433 -0.3439005079 C3 0.0995224000 2 C0_1 C -0.5787842239 -0.3501747680 -0.1231488831 C2 0.5043514000 1 C10_1 C -0.5491965392 -0.2227692970 -0.2619677267 C3 -0.1193350000 2 C1_1 C -0.5305222668 -0.0401389682 -0.4158547551 C4 -0.1639421000 3 N2_1 N -0.5801126030 -0.4625348285 -0.0516238499 N -0.4826460000 1 H8_1 H -0.5258763590 -0.3343934525 -0.2389459723 H 0.1201610000 0 H1_1 H -0.5064753669 -0.1471438769 -0.3946417725 H 0.0677642000 0 H2_1 H -0.5393309967 -0.1735486520 -0.4761388765 H 0.0677642000 0 H3_1 H -0.5270385561 0.2321953853 -0.4331455806 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_208 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4793307746 _cell_length_b 12.0470564374 _cell_length_c 13.7018497392 _cell_angle_alpha 87.4236266584 _cell_angle_beta 88.2321406868 _cell_angle_gamma 76.1980457705 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2456470123 0.8653998248 0.0805483017 S2 -0.0456008000 3 C8_0 C 0.3196424467 0.8968272783 -0.0355945338 C3 0.4517458000 2 C11_0 C 0.3077591737 0.7188083382 0.0643900200 C3 0.0995224000 2 N0_0 N 0.3153240711 1.0030086765 -0.0770286239 N -0.5066723000 2 C9_0 C 0.3902741199 0.7955041836 -0.0850440447 C3 -0.4854364000 2 C1_0 C 0.2835036276 0.6373352729 0.1462019856 C4 -0.1639421000 3 C10_0 C 0.3808192338 0.6955021376 -0.0272797931 C3 -0.1193350000 2 C2_0 C 0.2469511562 1.1109254695 -0.0443417629 C3 0.4659746000 2 H0_0 H 0.3711251230 1.0057693962 -0.1470962851 H 0.3325750000 0 C0_0 C 0.4659358657 0.7964908978 -0.1803278513 C2 0.5043514000 1 H1_0 H 0.1515850162 0.6665797903 0.1856032068 H 0.0677642000 0 H2_0 H 0.3947763728 0.6258389315 0.1992352190 H 0.0677642000 0 H3_0 H 0.2868854194 0.5532916360 0.1172818872 H 0.0677642000 0 H8_0 H 0.4243235335 0.6097097887 -0.0547011436 H 0.1201610000 0 C3_0 C 0.2547970541 1.2089299848 -0.1066852502 C3 -0.3694294000 2 C7_0 C 0.1656083839 1.1326438700 0.0495249184 C3 -0.1393062000 2 N2_0 N 0.5301472385 0.8015481499 -0.2590098068 N -0.4826460000 1 N1_0 N 0.3284912015 1.1990437785 -0.2045366483 N 0.6580224000 2 C4_0 C 0.1894894431 1.3205349463 -0.0735222547 C3 -0.0094750000 2 C6_0 C 0.1007423053 1.2430111698 0.0802981725 C3 -0.1201610000 2 H7_0 H 0.1514806899 1.0626923739 0.0997984720 H 0.1201610000 0 O0_0 O 0.3163991609 1.2868403324 -0.2583660938 O1 -0.3770620000 2 O1_0 O 0.4059698071 1.1009477171 -0.2349476522 O1 -0.3770620000 2 C5_0 C 0.1139691961 1.3377731830 0.0194135300 C3 -0.1201610000 2 H4_0 H 0.2019376312 1.3919363406 -0.1228683667 H 0.1201610000 0 H6_0 H 0.0383018989 1.2558860486 0.1529710010 H 0.1201610000 0 H5_0 H 0.0637293782 1.4238288816 0.0456553613 H 0.1201610000 0 O1_1 O -0.0133248448 0.9093044079 0.2689115786 O1 -0.3770620000 2 N1_1 N -0.0802142767 1.0028818382 0.3064974032 N 0.6580224000 2 O0_1 O -0.0705924273 1.0965640933 0.2631510558 O1 -0.3770620000 2 C3_1 C -0.1675685598 1.0042850751 0.4011084937 C3 -0.3694294000 2 C2_1 C -0.2296992646 1.1067374885 0.4542185296 C3 0.4659746000 2 C4_1 C -0.1848590642 0.8979948230 0.4416754747 C3 -0.0094750000 2 N0_1 N -0.2132636347 1.2103127918 0.4139584813 N -0.5066723000 2 C7_1 C -0.3071950421 1.0948825553 0.5482501490 C3 -0.1393062000 2 C5_1 C -0.2580849967 0.8897697748 0.5345617981 C3 -0.1201610000 2 H4_1 H -0.1389545343 0.8235278648 0.3973300931 H 0.1201610000 0 C8_1 C -0.2337795012 1.3140434804 0.4553934840 C3 0.4517458000 2 H0_1 H -0.1695626663 1.2039450894 0.3416824196 H 0.3325750000 0 C6_1 C -0.3191644465 0.9890923279 0.5877004533 C3 -0.1201610000 2 H7_1 H -0.3646959870 1.1701405362 0.5902183486 H 0.1201610000 0 H5_1 H -0.2730703259 0.8081114127 0.5663944815 H 0.1201610000 0 S0_1 S -0.2369938217 1.3372350467 0.5793164584 S2 -0.0456008000 3 C9_1 C -0.2394982568 1.4170482995 0.4020380330 C3 -0.4854364000 2 H6_1 H -0.3813424524 0.9838272590 0.6600456770 H 0.1201610000 0 C11_1 C -0.2448127597 1.4820092477 0.5606648095 C3 0.0995224000 2 C0_1 C -0.2361082342 1.4251710985 0.2991406748 C2 0.5043514000 1 C10_1 C -0.2456327382 1.5114098075 0.4631288883 C3 -0.1193350000 2 C1_1 C -0.2510360229 1.5545155767 0.6466894705 C4 -0.1639421000 3 N2_1 N -0.2322638521 1.4322821841 0.2135182728 N -0.4826460000 1 H8_1 H -0.2519504275 1.5976697965 0.4336782581 H 0.1201610000 0 H1_1 H -0.3753975979 1.5581578722 0.6924745646 H 0.0677642000 0 H2_1 H -0.2522364588 1.6424274926 0.6222765544 H 0.0677642000 0 H3_1 H -0.1311052273 1.5232928819 0.6934612717 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_209 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 25.0101547058 _cell_length_b 3.9202291624 _cell_length_c 29.7747845808 _cell_angle_alpha 90.0000000000 _cell_angle_beta 126.0667689202 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1466659538 0.8683817729 0.9094249609 S2 -0.0456008000 3 C8_0 C 0.1705902672 0.7437668667 0.8681272638 C3 0.4517458000 2 C11_0 C 0.0662916357 0.7217840125 0.8621165192 C3 0.0995224000 2 N0_0 N 0.2310968989 0.7904148605 0.8782698161 N -0.5066723000 2 C9_0 C 0.1177146360 0.5854554967 0.8195384500 C3 -0.4854364000 2 C1_0 C 0.0161417230 0.7663459447 0.8734729399 C4 -0.1639421000 3 C10_0 C 0.0587891985 0.5772561437 0.8168744427 C3 -0.1193350000 2 C2_0 C 0.2885399978 0.9363133226 0.9216362234 C3 0.4659746000 2 H0_0 H 0.2358490123 0.7074944664 0.8476274024 H 0.3325750000 0 C0_0 C 0.1251135622 0.4463787680 0.7798930572 C2 0.5043514000 1 H1_0 H -0.0303915562 0.6436144331 0.8406670118 H 0.0677642000 0 H2_0 H 0.0057308728 1.0379006525 0.8740514608 H 0.0677642000 0 H3_0 H 0.0333087515 0.6581103178 0.9139108643 H 0.0677642000 0 H8_0 H 0.0126365714 0.4643622866 0.7825445570 H 0.1201610000 0 C3_0 C 0.3450462627 0.9500025852 0.9204403028 C3 -0.3694294000 2 C7_0 C 0.2963029163 1.0764420978 0.9689447216 C3 -0.1393062000 2 N2_0 N 0.1339856412 0.3284068438 0.7486068796 N -0.4826460000 1 N1_0 N 0.3453782983 0.8017799565 0.8766073845 N 0.6580224000 2 C4_0 C 0.4043193777 1.1027664043 0.9640711341 C3 -0.0094750000 2 C6_0 C 0.3551195343 1.2258330113 1.0114601895 C3 -0.1201610000 2 H7_0 H 0.2558008643 1.0673687401 0.9729334585 H 0.1201610000 0 O0_0 O 0.2929334313 0.6708817013 0.8349947928 O1 -0.3770620000 2 O1_0 O 0.3979452264 0.8008897879 0.8805632040 O1 -0.3770620000 2 C5_0 C 0.4096513344 1.2412506557 1.0091589565 C3 -0.1201610000 2 H4_0 H 0.4452905777 1.1085316448 0.9606738677 H 0.1201610000 0 H6_0 H 0.3584328215 1.3331603592 1.0468078192 H 0.1201610000 0 H5_0 H 0.4556998704 1.3607356128 1.0424354782 H 0.1201610000 0 O1_1 O 0.2102279229 1.1376258978 1.0422851947 O1 -0.3770620000 2 N1_1 N 0.1565120341 1.2622634017 1.0303310074 N 0.6580224000 2 O0_1 O 0.1044020801 1.2443455405 0.9821167496 O1 -0.3770620000 2 C3_1 C 0.1549834321 1.4202037575 1.0729368013 C3 -0.3694294000 2 C2_1 C 0.2102883841 1.4127954294 1.1305395318 C3 0.4659746000 2 C4_1 C 0.0950327538 1.5740841219 1.0559957210 C3 -0.0094750000 2 N0_1 N 0.2685153720 1.2670997632 1.1458772195 N -0.5066723000 2 C7_1 C 0.2004198383 1.5578652933 1.1686461647 C3 -0.1393062000 2 C5_1 C 0.0877488604 1.7189349032 1.0943364273 C3 -0.1201610000 2 H4_1 H 0.0551473091 1.5761967072 1.0117759790 H 0.1201610000 0 C8_1 C 0.3281715557 1.2217791351 1.1963931171 C3 0.4517458000 2 H0_1 H 0.2654005398 1.1822661565 1.1113418696 H 0.3325750000 0 C6_1 C 0.1409086843 1.7072651411 1.1510895145 C3 -0.1201610000 2 H7_1 H 0.2399367249 1.5532414826 1.2129635476 H 0.1201610000 0 H5_1 H 0.0412684965 1.8405132930 1.0805428161 H 0.1201610000 0 S0_1 S 0.3506031474 1.3531040196 1.2606587519 S2 -0.0456008000 3 C9_1 C 0.3816493509 1.0593248058 1.2015762136 C3 -0.4854364000 2 H6_1 H 0.1360789515 1.8186613322 1.1821158038 H 0.1201610000 0 C11_1 C 0.4311331300 1.2049968248 1.2943763104 C3 0.0995224000 2 C0_1 C 0.3755293686 0.9076466280 1.1558618926 C2 0.5043514000 1 C10_1 C 0.4397745087 1.0548494674 1.2575582671 C3 -0.1193350000 2 C1_1 C 0.4801785851 1.2508923548 1.3554167616 C4 -0.1639421000 3 N2_1 N 0.3681324820 0.7751190646 1.1172770984 N -0.4826460000 1 H8_1 H 0.4861792183 0.9394355463 1.2699394265 H 0.1201610000 0 H1_1 H 0.5269004680 1.1276754323 1.3692504742 H 0.0677642000 0 H2_1 H 0.4906217000 1.5217787267 1.3666294202 H 0.0677642000 0 H3_1 H 0.4617329443 1.1432915560 1.3779606716 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_210 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6548692197 _cell_length_b 11.4384433904 _cell_length_c 13.7223226428 _cell_angle_alpha 96.1458474627 _cell_angle_beta 88.1327927249 _cell_angle_gamma 98.7452239354 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2088905497 0.9351685770 0.0866786465 S2 -0.0456008000 3 C8_0 C 0.2844499860 0.9508885281 -0.0316196059 C3 0.4517458000 2 C11_0 C 0.2406285418 0.7871234640 0.0790824467 C3 0.0995224000 2 N0_0 N 0.3023658022 1.0521602205 -0.0783483007 N -0.5066723000 2 C9_0 C 0.3318295051 0.8433196582 -0.0756835166 C3 -0.4854364000 2 C1_0 C 0.1956454405 0.7178087308 0.1650388977 C4 -0.1639421000 3 C10_0 C 0.3062715306 0.7516089702 -0.0114925168 C3 -0.1193350000 2 C2_0 C 0.2635131242 1.1635431262 -0.0494613725 C3 0.4659746000 2 H0_0 H 0.3582647629 1.0476092772 -0.1482563010 H 0.3325750000 0 C0_0 C 0.4008324994 0.8320266481 -0.1719523948 C2 0.5043514000 1 H1_0 H 0.0528280517 0.6875064840 0.1715344572 H 0.0677642000 0 H2_0 H 0.2372518404 0.7709588699 0.2339343365 H 0.0677642000 0 H3_0 H 0.2621743439 0.6387528374 0.1575743332 H 0.0677642000 0 H8_0 H 0.3372620720 0.6627539201 -0.0331603545 H 0.1201610000 0 C3_0 C 0.2965008505 1.2543855761 -0.1151808391 C3 -0.3694294000 2 C7_0 C 0.1891569163 1.1958241220 0.0434393166 C3 -0.1393062000 2 N2_0 N 0.4588562935 0.8272363986 -0.2520855009 N -0.4826460000 1 N1_0 N 0.3691989955 1.2339472114 -0.2119564667 N 0.6580224000 2 C4_0 C 0.2567666921 1.3694814485 -0.0871204206 C3 -0.0094750000 2 C6_0 C 0.1499304390 1.3093091646 0.0692841794 C3 -0.1201610000 2 H7_0 H 0.1590569440 1.1313178585 0.0965613724 H 0.1201610000 0 O0_0 O 0.3830062331 1.3141688021 -0.2677964853 O1 -0.3770620000 2 O1_0 O 0.4198443083 1.1347159725 -0.2393386985 O1 -0.3770620000 2 C5_0 C 0.1844238327 1.3973275369 0.0043128600 C3 -0.1201610000 2 H4_0 H 0.2809859830 1.4344706599 -0.1402454768 H 0.1201610000 0 H6_0 H 0.0882080080 1.3300212219 0.1404264021 H 0.1201610000 0 H5_0 H 0.1505295818 1.4857393212 0.0250627253 H 0.1201610000 0 O1_1 O -0.0242789409 0.9335278833 0.2693851163 O1 -0.3770620000 2 N1_1 N -0.0689679519 1.0264122295 0.3123139620 N 0.6580224000 2 O0_1 O -0.0358859602 1.1246427195 0.2754025205 O1 -0.3770620000 2 C3_1 C -0.1583929082 1.0215193815 0.4053013136 C3 -0.3694294000 2 C2_1 C -0.2114527427 1.1240544724 0.4609861662 C3 0.4659746000 2 C4_1 C -0.1908490721 0.9094090584 0.4410268271 C3 -0.0094750000 2 N0_1 N -0.1775521669 1.2335529601 0.4264529100 N -0.5066723000 2 C7_1 C -0.2993661368 1.1053073509 0.5513621497 C3 -0.1393062000 2 C5_1 C -0.2738666523 0.8955100597 0.5306363158 C3 -0.1201610000 2 H4_1 H -0.1479052013 0.8350401821 0.3954305805 H 0.1201610000 0 C8_1 C -0.2140991740 1.3421693709 0.4670088938 C3 0.4517458000 2 H0_1 H -0.1254552511 1.2281737506 0.3559426045 H 0.3325750000 0 C6_1 C -0.3287253986 0.9945119058 0.5855697304 C3 -0.1201610000 2 H7_1 H -0.3527263625 1.1775534513 0.5944071527 H 0.1201610000 0 H5_1 H -0.2985129779 0.8089531407 0.5584780227 H 0.1201610000 0 S0_1 S -0.2642661722 1.3798603081 0.5886439573 S2 -0.0456008000 3 C9_1 C -0.2071097237 1.4422889812 0.4151637803 C3 -0.4854364000 2 H6_1 H -0.3985144885 0.9835308459 0.6551555025 H 0.1201610000 0 C11_1 C -0.2789295745 1.5258296082 0.5717192774 C3 0.0995224000 2 C0_1 C -0.1635830120 1.4402267188 0.3145044621 C2 0.5043514000 1 C10_1 C -0.2458257692 1.5453927721 0.4756590793 C3 -0.1193350000 2 C1_1 C -0.3253238445 1.6069578955 0.6582807348 C4 -0.1639421000 3 N2_1 N -0.1245522703 1.4378917551 0.2310982640 N -0.4826460000 1 H8_1 H -0.2526077035 1.6290975634 0.4461910824 H 0.1201610000 0 H1_1 H -0.3874727863 1.5564084854 0.7172246549 H 0.0677642000 0 H2_1 H -0.4194069066 1.6637956837 0.6392171890 H 0.0677642000 0 H3_1 H -0.2081724304 1.6654902346 0.6888125916 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_211 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2537424077 _cell_length_b 3.9272408873 _cell_length_c 82.6978931343 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.5240421515 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0906943069 0.7175406098 0.5809447196 S2 -0.0456008000 3 C8_0 C 0.3052745255 0.5665572873 0.5758763989 C3 0.4517458000 2 C11_0 C 0.1218401621 0.6025066320 0.6011412981 C3 0.0995224000 2 N0_0 N 0.3841570124 0.5765928073 0.5610134837 N -0.5066723000 2 C9_0 C 0.3960073957 0.4244518591 0.5894824374 C3 -0.4854364000 2 C1_0 C -0.0237777756 0.6693722493 0.6131162315 C4 -0.1639421000 3 C10_0 C 0.2897837926 0.4505230436 0.6036994284 C3 -0.1193350000 2 C2_0 C 0.3236385320 0.7011263554 0.5463436116 C3 0.4659746000 2 H0_0 H 0.5153139915 0.4728202088 0.5602505826 H 0.3325750000 0 C0_0 C 0.5693453121 0.2651053122 0.5888047647 C2 0.5043514000 1 H1_0 H -0.1531107774 0.5399860829 0.6096766026 H 0.0677642000 0 H2_0 H -0.0555483823 0.9420446424 0.6140180298 H 0.0677642000 0 H3_0 H 0.0226676288 0.5779386735 0.6250916311 H 0.0677642000 0 H8_0 H 0.3383630625 0.3579929751 0.6154434593 H 0.1201610000 0 C3_0 C 0.4383247902 0.6713270567 0.5325305766 C3 -0.3694294000 2 C7_0 C 0.1507702769 0.8615184766 0.5438148880 C3 -0.1393062000 2 N2_0 N 0.7120519368 0.1268559460 0.5880642217 N -0.4826460000 1 N1_0 N 0.6153028317 0.5077920033 0.5331776895 N 0.6580224000 2 C4_0 C 0.3784108091 0.7962560821 0.5173630388 C3 -0.0094750000 2 C6_0 C 0.0954355329 0.9862448741 0.5287863318 C3 -0.1201610000 2 H7_0 H 0.0573501274 0.8908205057 0.5537861780 H 0.1201610000 0 O0_0 O 0.6771913123 0.3877151265 0.5464901840 O1 -0.3770620000 2 O1_0 O 0.7050851579 0.4830356608 0.5205660536 O1 -0.3770620000 2 C5_0 C 0.2093998823 0.9544409338 0.5153945460 C3 -0.1201610000 2 H4_0 H 0.4690609793 0.7618032228 0.5072517574 H 0.1201610000 0 H6_0 H -0.0379701917 1.1129319621 0.5275237593 H 0.1201610000 0 H5_0 H 0.1667597514 1.0538355959 0.5035882715 H 0.1201610000 0 H8_1 H 0.2352787172 1.0644520584 0.6353553113 H 0.1201610000 0 C10_1 C 0.2826297995 0.9686368007 0.6470753360 C3 -0.1193350000 2 C9_1 C 0.1751999960 0.9916525041 0.6612289725 C3 -0.4854364000 2 C11_1 C 0.4500542354 0.8148480487 0.6496592890 C3 0.0995224000 2 C0_1 C 0.0020556337 1.1516279480 0.6619118256 C2 0.5043514000 1 C8_1 C 0.2643293417 0.8449764000 0.6748043316 C3 0.4517458000 2 S0_1 S 0.4792818954 0.6946708346 0.6698093783 S2 -0.0456008000 3 C1_1 C 0.5963020841 0.7495945790 0.6377237476 C4 -0.1639421000 3 N2_1 N -0.1404493937 1.2904245882 0.6626989998 N -0.4826460000 1 N0_1 N 0.1828129844 0.8280316089 0.6895384407 N -0.5066723000 2 H1_1 H 0.6274965994 0.4769213848 0.6366957417 H 0.0677642000 0 H2_1 H 0.5507758012 0.8440665651 0.6257767174 H 0.0677642000 0 H3_1 H 0.7257412782 0.8772106629 0.6412861707 H 0.0677642000 0 C2_1 C 0.2402713282 0.6961410140 0.7041431878 C3 0.4659746000 2 H0_1 H 0.0503636921 0.9268650336 0.6901553301 H 0.3325750000 0 C3_1 C 0.1205899149 0.7110849613 0.7176852636 C3 -0.3694294000 2 C7_1 C 0.4144897630 0.5420537122 0.7068481654 C3 -0.1393062000 2 N1_1 N -0.0573301928 0.8708129669 0.7168375818 N 0.6580224000 2 C4_1 C 0.1761096706 0.5746704490 0.7327528787 C3 -0.0094750000 2 C6_1 C 0.4661682003 0.4079756678 0.7217824188 C3 -0.1201610000 2 H7_1 H 0.5119943937 0.5266348038 0.6971143289 H 0.1201610000 0 O0_1 O -0.1160313564 0.9987205896 0.7035834723 O1 -0.3770620000 2 O1_1 O -0.1512209422 0.8852857613 0.7292457221 O1 -0.3770620000 2 C5_1 C 0.3466922483 0.4228215102 0.7348639017 C3 -0.1201610000 2 H4_1 H 0.0814326931 0.5913456127 0.7426868773 H 0.1201610000 0 H6_1 H 0.6009544845 0.2872287757 0.7232269481 H 0.1201610000 0 H5_1 H 0.3865288658 0.3154766210 0.7465783042 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_212 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.1764915779 _cell_length_b 3.8968695646 _cell_length_c 15.1998965713 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.5926235481 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3299416182 0.0612928788 -0.9423229883 S2 -0.0456008000 3 C8_0 C -0.3250285907 -0.0567536002 -1.0525844180 C3 0.4517458000 2 C11_0 C -0.3503776559 -0.0804068743 -0.9364306654 C3 0.0995224000 2 N0_0 N -0.3101928140 -0.0088455727 -1.1070945328 N -0.5066723000 2 C9_0 C -0.3388950949 -0.2066048409 -1.0830077974 C3 -0.4854364000 2 C1_0 C -0.3622048488 -0.0512742934 -0.8519957262 C4 -0.1639421000 3 C10_0 C -0.3531665128 -0.2163670598 -1.0159446027 C3 -0.1193350000 2 C2_0 C -0.2953840986 0.1313141152 -1.0918615690 C3 0.4659746000 2 H0_0 H -0.3098194831 -0.0760147518 -1.1734328616 H 0.3325750000 0 C0_0 C -0.3382744426 -0.3372504357 -1.1697445609 C2 0.5043514000 1 H1_0 H -0.3647658798 0.2173555544 -0.8327436803 H 0.0677642000 0 H2_0 H -0.3571147591 -0.1761007484 -0.7970338544 H 0.0677642000 0 H3_0 H -0.3740326606 -0.1756348352 -0.8599918108 H 0.0677642000 0 H8_0 H -0.3650401991 -0.3258158554 -1.0265620970 H 0.1201610000 0 C3_0 C -0.2821976397 0.1833895565 -1.1645507337 C3 -0.3694294000 2 C7_0 C -0.2921848736 0.2305046049 -1.0065691604 C3 -0.1393062000 2 N2_0 N -0.3374198628 -0.4489600494 -1.2418709024 N -0.4826460000 1 N1_0 N -0.2834246614 0.0799789538 -1.2539810086 N 0.6580224000 2 C4_0 C -0.2671006544 0.3353825633 -1.1503788372 C3 -0.0094750000 2 C6_0 C -0.2771909725 0.3784978952 -0.9941507607 C3 -0.1201610000 2 H7_0 H -0.3013547659 0.1838615750 -0.9481527839 H 0.1201610000 0 O0_0 O -0.2716299785 0.1425810575 -1.3142586432 O1 -0.3770620000 2 O1_0 O -0.2963385345 -0.0765929092 -1.2702023486 O1 -0.3770620000 2 C5_0 C -0.2645472792 0.4343463225 -1.0662925185 C3 -0.1201610000 2 H4_0 H -0.2574704189 0.3709843381 -1.2072875488 H 0.1201610000 0 H6_0 H -0.2753199008 0.4496519289 -0.9270086339 H 0.1201610000 0 H5_0 H -0.2527380308 0.5500906876 -1.0569028322 H 0.1201610000 0 H8_1 H -0.3833422998 0.1714762530 -0.9756109138 H 0.1201610000 0 C10_1 C -0.3950745106 0.2862393737 -0.9866740613 C3 -0.1193350000 2 C9_1 C -0.4093072483 0.3070959185 -0.9195480753 C3 -0.4854364000 2 C11_1 C -0.3977095336 0.4187183729 -1.0668065075 C3 0.0995224000 2 C0_1 C -0.4100386406 0.1789578372 -0.8325117531 C2 0.5043514000 1 C8_1 C -0.4229860475 0.4624907495 -0.9505453592 C3 0.4517458000 2 S0_1 S -0.4179590837 0.5707940356 -1.0614185702 S2 -0.0456008000 3 C1_1 C -0.3858678932 0.4362225624 -1.1514261185 C4 -0.1639421000 3 N2_1 N -0.4109233407 0.0677273975 -0.7603247394 N -0.4826460000 1 N0_1 N -0.4377786323 0.5196249745 -0.8964425681 N -0.5066723000 2 H1_1 H -0.3741535111 0.3091207498 -1.1425181797 H 0.0677642000 0 H2_1 H -0.3830590226 0.7020159265 -1.1725804108 H 0.0677642000 0 H3_1 H -0.3910715934 0.3076400054 -1.2054942442 H 0.0677642000 0 C2_1 C -0.4523042333 0.6717774173 -0.9118453707 C3 0.4659746000 2 H0_1 H -0.4384277225 0.4463361684 -0.8303601500 H 0.3325750000 0 C3_1 C -0.4657385897 0.7158361098 -0.8400921003 C3 -0.3694294000 2 C7_1 C -0.4550149507 0.7905568220 -0.9964201577 C3 -0.1393062000 2 N1_1 N -0.4652705308 0.5848446694 -0.7520851561 N 0.6580224000 2 C4_1 C -0.4804188315 0.8847934351 -0.8540523423 C3 -0.0094750000 2 C6_1 C -0.4696347075 0.9551097765 -1.0086520242 C3 -0.1201610000 2 H7_1 H -0.4456641156 0.7500432238 -1.0543721336 H 0.1201610000 0 O0_1 O -0.4522812058 0.4328305752 -0.7351385732 O1 -0.3770620000 2 O1_1 O -0.4777449840 0.6191061857 -0.6941520873 O1 -0.3770620000 2 C5_1 C -0.4823929832 1.0083427721 -0.9369206889 C3 -0.1201610000 2 H4_1 H -0.4901718944 0.9136240817 -0.7976025295 H 0.1201610000 0 H6_1 H -0.4711188364 1.0441438024 -1.0750263703 H 0.1201610000 0 H5_1 H -0.4937103415 1.1455042800 -0.9458256966 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_213 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9005207042 _cell_length_b 7.3362879153 _cell_length_c 81.5273283809 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3768587347 0.3597957590 0.6691424955 S2 -0.0456008000 3 C8_0 C 0.5250280062 0.5746944742 0.6743248124 C3 0.4517458000 2 C11_0 C 0.4958672089 0.3862169351 0.6487628742 C3 0.0995224000 2 N0_0 N 0.4763697025 0.6570932076 0.6893101637 N -0.5066723000 2 C9_0 C 0.6651790456 0.6621343319 0.6606479865 C3 -0.4854364000 2 C1_0 C 0.4391397400 0.2372825398 0.6366338943 C4 -0.1639421000 3 C10_0 C 0.6446147492 0.5528289156 0.6461691474 C3 -0.1193350000 2 C2_0 C 0.4446455719 0.5749849020 0.7044114281 C3 0.4659746000 2 H0_0 H 0.4153931356 0.7940244740 0.6895350189 H 0.3325750000 0 C0_0 C 0.8230732984 0.8346925624 0.6614584249 C2 0.5043514000 1 H1_0 H 0.5505691073 0.1085934944 0.6409323179 H 0.0677642000 0 H2_0 H 0.5585712369 0.2735970787 0.6248859543 H 0.0677642000 0 H3_0 H 0.1649420268 0.2125560125 0.6345472799 H 0.0677642000 0 H8_0 H 0.7453840859 0.5955646308 0.6343435678 H 0.1201610000 0 C3_0 C 0.2936148491 0.6689905791 0.7179932034 C3 -0.3694294000 2 C7_0 C 0.5627791972 0.3957834424 0.7072473784 C3 -0.1393062000 2 N2_0 N 0.9624528181 0.9759714621 0.6620936071 N -0.4826460000 1 N1_0 N 0.1620345639 0.8508540655 0.7165435062 N 0.6580224000 2 C4_0 C 0.2603953724 0.5830267477 0.7333242836 C3 -0.0094750000 2 C6_0 C 0.5320396077 0.3144373484 0.7224832063 C3 -0.1201610000 2 H7_0 H 0.6893754730 0.3218660183 0.6973772261 H 0.1201610000 0 O0_0 O 0.2159111325 0.9400337150 0.7035429949 O1 -0.3770620000 2 O1_0 O -0.0055071676 0.9171578992 0.7281782296 O1 -0.3770620000 2 C5_0 C 0.3777453144 0.4074388969 0.7356247801 C3 -0.1201610000 2 H4_0 H 0.1387112531 0.6582148254 0.7432287941 H 0.1201610000 0 H6_0 H 0.6359405095 0.1778336296 0.7241601426 H 0.1201610000 0 H5_0 H 0.3511251253 0.3435717476 0.7475973234 H 0.1201610000 0 H8_1 H 0.2472270900 0.5374088016 0.6154949758 H 0.1201610000 0 C10_1 C 0.1417223200 0.5768815621 0.6036707238 C3 -0.1193350000 2 C9_1 C 0.1563656365 0.4635580385 0.5894657209 C3 -0.4854364000 2 C11_1 C -0.0137466483 0.7413141377 0.6009311317 C3 0.0995224000 2 C0_1 C 0.3155412141 0.2916078351 0.5887480360 C2 0.5043514000 1 C8_1 C 0.0036340026 0.5456208219 0.5757136080 C3 0.4517458000 2 S0_1 S -0.1432305947 0.7609606454 0.5806021453 S2 -0.0456008000 3 C1_1 C -0.0779391517 0.8911837025 0.6128723567 C4 -0.1639421000 3 N2_1 N 0.4526499857 0.1498011210 0.5878248877 N -0.4826460000 1 N0_1 N -0.0208487900 0.4578494152 0.5609233777 N -0.5066723000 2 H1_1 H -0.3533093169 0.9112678255 0.6150267165 H 0.0677642000 0 H2_1 H 0.0246503088 1.0211965274 0.6084013866 H 0.0677642000 0 H3_1 H 0.0452670758 0.8587826429 0.6246246527 H 0.0677642000 0 C2_1 C -0.1571350841 0.5086602884 0.5461279182 C3 0.4659746000 2 H0_1 H 0.0752661746 0.3258770366 0.5604103406 H 0.3325750000 0 C3_1 C -0.1495784714 0.3837839152 0.5325594560 C3 -0.3694294000 2 C7_1 C -0.3083591710 0.6808321681 0.5432556140 C3 -0.1393062000 2 N1_1 N 0.0070293189 0.2070717484 0.5335476862 N 0.6580224000 2 C4_1 C -0.2898461543 0.4327123881 0.5173097853 C3 -0.0094750000 2 C6_1 C -0.4468880950 0.7259458762 0.5281483480 C3 -0.1201610000 2 H7_1 H -0.3177066763 0.7819991663 0.5529919258 H 0.1201610000 0 O0_1 O 0.1370933746 0.1540895737 0.5469872899 O1 -0.3770620000 2 O1_1 O 0.0167979211 0.1085586959 0.5210705067 O1 -0.3770620000 2 C5_1 C -0.4388617448 0.6014953800 0.5150371252 C3 -0.1201610000 2 H4_1 H -0.2785437261 0.3344191082 0.5073568355 H 0.1201610000 0 H6_1 H -0.5651973714 0.8595132817 0.5266010269 H 0.1201610000 0 H5_1 H -0.5491963327 0.6360967312 0.5031784058 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_214 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2208945320 _cell_length_b 42.3796848083 _cell_length_c 7.4345896340 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.7949288760 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9065916785 0.5456763678 -0.3304772347 S2 -0.0456008000 3 C8_0 C -0.7215355306 0.5345805505 -0.2918397179 C3 0.4517458000 2 C11_0 C -0.8432460650 0.5850937305 -0.3647610486 C3 0.0995224000 2 N0_0 N -0.6797801600 0.5048959371 -0.2509793266 N -0.5066723000 2 C9_0 C -0.6130332493 0.5609665637 -0.3073407307 C3 -0.4854364000 2 C1_0 C -0.9536433294 0.6089616566 -0.4118739565 C4 -0.1639421000 3 C10_0 C -0.6853876199 0.5893623351 -0.3473777296 C3 -0.1193350000 2 C2_0 C -0.7689037410 0.4767570839 -0.2221849034 C3 0.4659746000 2 H0_0 H -0.5614779008 0.5024079990 -0.2336292670 H 0.3325750000 0 C0_0 C -0.4491858103 0.5591582137 -0.2898157295 C2 0.5043514000 1 H1_0 H -0.8996277427 0.6134751681 -0.5716387764 H 0.0677642000 0 H2_0 H -0.9541078815 0.6313131569 -0.3368535585 H 0.0677642000 0 H3_0 H -1.0916433545 0.6009027245 -0.3656009216 H 0.0677642000 0 H8_0 H -0.6204267673 0.6121483219 -0.3624448391 H 0.1201610000 0 C3_0 C -0.6885809678 0.4484626891 -0.1900883752 C3 -0.3694294000 2 C7_0 C -0.9399907197 0.4736521860 -0.2225570323 C3 -0.1393062000 2 N2_0 N -0.3114593890 0.5575445197 -0.2784231070 N -0.4826460000 1 N1_0 N -0.5158354990 0.4480039704 -0.1858922968 N 0.6580224000 2 C4_0 C -0.7782338680 0.4194473660 -0.1611233988 C3 -0.0094750000 2 C6_0 C -1.0266072544 0.4448570424 -0.1916653930 C3 -0.1201610000 2 H7_0 H -1.0081858151 0.4942393605 -0.2452091462 H 0.1201610000 0 O0_0 O -0.4484152325 0.4222910750 -0.1716918695 O1 -0.3770620000 2 O1_0 O -0.4343467929 0.4738119592 -0.1960483479 O1 -0.3770620000 2 C5_0 C -0.9459748152 0.4174193687 -0.1605492145 C3 -0.1201610000 2 H4_0 H -0.7111087623 0.3987584455 -0.1381704639 H 0.1201610000 0 H6_0 H -1.1594445620 0.4438299276 -0.1908613687 H 0.1201610000 0 H5_0 H -1.0146027146 0.3947968073 -0.1335408682 H 0.1201610000 0 H5_1 H -1.3735389195 0.6235882794 -0.0658074105 H 0.1201610000 0 C5_1 C -1.4265834231 0.6472170376 -0.0621243625 C3 -0.1201610000 2 C4_1 C -1.5985580192 0.6508346189 -0.0463568143 C3 -0.0094750000 2 C6_1 C -1.3228364525 0.6741814592 -0.0746808352 C3 -0.1201610000 2 C3_1 C -1.6704103444 0.6810643646 -0.0433799201 C3 -0.3694294000 2 H4_1 H -1.6821865859 0.6305042872 -0.0371843860 H 0.1201610000 0 C7_1 C -1.3915829733 0.7041145002 -0.0691716998 C3 -0.1393062000 2 H6_1 H -1.1863565610 0.6718807504 -0.0876743217 H 0.1201610000 0 N1_1 N -1.8454620329 0.6823513228 -0.0397249138 N 0.6580224000 2 C2_1 C -1.5676554389 0.7088576654 -0.0517243141 C3 0.4659746000 2 H7_1 H -1.3056842816 0.7241565981 -0.0798205284 H 0.1201610000 0 O0_1 O -1.9204817990 0.6571166921 -0.0505062265 O1 -0.3770620000 2 O1_1 O -1.9218168576 0.7086941960 -0.0280076234 O1 -0.3770620000 2 N0_1 N -1.6411353035 0.7380665699 -0.0439939352 N -0.5066723000 2 C8_1 C -1.5731545190 0.7679146523 -0.0551829911 C3 0.4517458000 2 H0_1 H -1.7718034180 0.7363544801 -0.0299176766 H 0.3325750000 0 S0_1 S -1.3626407088 0.7783733323 -0.0773665478 S2 -0.0456008000 3 C9_1 C -1.6741640749 0.7950341545 -0.0471774382 C3 -0.4854364000 2 C11_1 C -1.4074566626 0.8185349944 -0.0752781359 C3 0.0995224000 2 C0_1 C -1.8498228610 0.7935142435 -0.0339526859 C2 0.5043514000 1 C10_1 C -1.5772802673 0.8234585070 -0.0595786302 C3 -0.1193350000 2 C1_1 C -1.2679759498 0.8424106524 -0.0957978836 C4 -0.1639421000 3 N2_1 N -1.9947293569 0.7915402628 -0.0260780454 N -0.4826460000 1 H8_1 H -1.6322008805 0.8467465701 -0.0609652233 H 0.1201610000 0 H1_1 H -1.2010623109 0.8372198343 0.0016023302 H 0.0677642000 0 H2_1 H -1.3289641653 0.8658882078 -0.0592705959 H 0.0677642000 0 H3_1 H -1.1645895447 0.8431470880 -0.2475805848 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_215 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 40.1580457195 _cell_length_b 3.9274851897 _cell_length_c 14.9109606671 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4492989355 0.1633837906 0.0625341600 S2 -0.0456008000 3 C8_0 C 0.4613230639 0.2792666579 -0.0442087007 C3 0.4517458000 2 C11_0 C 0.4093917810 0.3263813509 0.0485912994 C3 0.0995224000 2 N0_0 N 0.4912139846 0.2165333950 -0.0853069038 N -0.5066723000 2 C9_0 C 0.4351309109 0.4475847402 -0.0883214327 C3 -0.4854364000 2 C1_0 C 0.3843676144 0.2985775070 0.1218440159 C4 -0.1639421000 3 C10_0 C 0.4058084337 0.4699860703 -0.0344832253 C3 -0.1193350000 2 C2_0 C 0.5197344125 0.0597088201 -0.0567095350 C3 0.4659746000 2 H0_0 H 0.4932897045 0.2924884611 -0.1518287238 H 0.3325750000 0 C0_0 C 0.4389652000 0.5847568507 -0.1749113072 C2 0.5043514000 1 H1_0 H 0.3779802225 0.0320369809 0.1356833243 H 0.0677642000 0 H2_0 H 0.3614061343 0.4291656922 0.1019263022 H 0.0677642000 0 H3_0 H 0.3939056010 0.4088542220 0.1844412314 H 0.0677642000 0 H8_0 H 0.3829937275 0.5933250612 -0.0567070120 H 0.1201610000 0 C3_0 C 0.5474511280 0.0273431766 -0.1168854811 C3 -0.3694294000 2 C7_0 C 0.5239416669 -0.0743666769 0.0306021765 C3 -0.1393062000 2 N2_0 N 0.4434566602 0.7021675467 -0.2461730630 N -0.4826460000 1 N1_0 N 0.5474103100 0.1685485596 -0.2054261212 N 0.6580224000 2 C4_0 C 0.5768373139 -0.1377383823 -0.0897329255 C3 -0.0094750000 2 C6_0 C 0.5531140039 -0.2352247116 0.0560180257 C3 -0.1201610000 2 H7_0 H 0.5041355852 -0.0515071678 0.0799658071 H 0.1201610000 0 O0_0 O 0.5734691425 0.1544921443 -0.2510756713 O1 -0.3770620000 2 O1_0 O 0.5213090972 0.3085800685 -0.2357628272 O1 -0.3770620000 2 C5_0 C 0.5798100614 -0.2698946109 -0.0043972131 C3 -0.1201610000 2 H4_0 H 0.5968443904 -0.1581687470 -0.1385899521 H 0.1201610000 0 H6_0 H 0.5549964440 -0.3375874855 0.1238112074 H 0.1201610000 0 H5_0 H 0.6025860239 -0.3999159126 0.0154318540 H 0.1201610000 0 H8_1 H 0.3695709004 0.1039943985 -0.1618544382 H 0.1201610000 0 C10_1 C 0.3461953525 -0.0081546612 -0.1839358935 C3 -0.1193350000 2 C9_1 C 0.3166225227 -0.0088162436 -0.1306748298 C3 -0.4854364000 2 C11_1 C 0.3421541181 -0.1587695871 -0.2660005238 C3 0.0995224000 2 C0_1 C 0.3131264890 0.1433360399 -0.0456198945 C2 0.5043514000 1 C8_1 C 0.2898229476 -0.1689991412 -0.1741442047 C3 0.4517458000 2 S0_1 S 0.3015443209 -0.3024902628 -0.2797840739 S2 -0.0456008000 3 C1_1 C 0.3672003565 -0.2110799514 -0.3383253889 C4 -0.1639421000 3 N2_1 N 0.3089722989 0.2757989544 0.0239316196 N -0.4826460000 1 N0_1 N 0.2594757422 -0.2115740229 -0.1337125829 N -0.5066723000 2 H1_1 H 0.3719072153 -0.4834982499 -0.3491496431 H 0.0677642000 0 H2_1 H 0.3586656140 -0.1038213401 -0.4023378320 H 0.0677642000 0 H3_1 H 0.3908751898 -0.0923639221 -0.3193247179 H 0.0677642000 0 C2_1 C 0.2303898911 -0.3581930602 -0.1619431008 C3 0.4659746000 2 H0_1 H 0.2574201069 -0.1256729871 -0.0680298176 H 0.3325750000 0 C3_1 C 0.2021537543 -0.3662485148 -0.1028908974 C3 -0.3694294000 2 C7_1 C 0.2260657595 -0.5036479364 -0.2479773359 C3 -0.1393062000 2 N1_1 N 0.2023020027 -0.2084973066 -0.0161958117 N 0.6580224000 2 C4_1 C 0.1722065639 -0.5208891248 -0.1297517566 C3 -0.0094750000 2 C6_1 C 0.1963399739 -0.6544324909 -0.2730999262 C3 -0.1201610000 2 H7_1 H 0.2462442649 -0.4975517588 -0.2966157794 H 0.1201610000 0 O0_1 O 0.2290516295 -0.0812071981 0.0139778707 O1 -0.3770620000 2 O1_1 O 0.1758389650 -0.1934832288 0.0276430766 O1 -0.3770620000 2 C5_1 C 0.1691722572 -0.6662046103 -0.2136137435 C3 -0.1201610000 2 H4_1 H 0.1517792141 -0.5232680816 -0.0818933970 H 0.1201610000 0 H6_1 H 0.1943805699 -0.7653955955 -0.3399328626 H 0.1201610000 0 H5_1 H 0.1459175246 -0.7876875269 -0.2331259271 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_216 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.7882896863 _cell_length_b 3.9046500626 _cell_length_c 28.2041048477 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.5251646944 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0685349213 0.8509084095 -0.1481043535 S2 -0.0456008000 3 C8_0 C 0.0723875010 0.8651968171 -0.0875882348 C3 0.4517458000 2 C11_0 C 0.0307712605 0.6883327557 -0.1416699026 C3 0.0995224000 2 N0_0 N 0.0990291097 0.9521508910 -0.0655069290 N -0.5066723000 2 C9_0 C 0.0448501659 0.7464177093 -0.0634481790 C3 -0.4854364000 2 C1_0 C 0.0132355538 0.6149385233 -0.1846885074 C4 -0.1639421000 3 C10_0 C 0.0214562614 0.6458609467 -0.0947766077 C3 -0.1193350000 2 C2_0 C 0.1267746804 1.0899549174 -0.0839497106 C3 0.4659746000 2 H0_0 H 0.1004548561 0.8769833691 -0.0305347415 H 0.3325750000 0 C0_0 C 0.0413782985 0.7227320917 -0.0135767554 C2 0.5043514000 1 H1_0 H 0.0260505053 0.4348513468 -0.2087026617 H 0.0677642000 0 H2_0 H 0.0091287104 0.8482868846 -0.2052875839 H 0.0677642000 0 H3_0 H -0.0096549626 0.5053763871 -0.1737024709 H 0.0677642000 0 H8_0 H -0.0012248725 0.5444213415 -0.0819331180 H 0.1201610000 0 C3_0 C 0.1540817952 1.0908373927 -0.0569322635 C3 -0.3694294000 2 C7_0 C 0.1300928300 1.2329517511 -0.1299405711 C3 -0.1393062000 2 N2_0 N 0.0389267033 0.7018797844 0.0279073352 N -0.4826460000 1 N1_0 N 0.1547763948 0.9328586145 -0.0112467274 N 0.6580224000 2 C4_0 C 0.1824414744 1.2310676437 -0.0759229034 C3 -0.0094750000 2 C6_0 C 0.1582463616 1.3658625560 -0.1481490416 C3 -0.1201610000 2 H7_0 H 0.1101436596 1.2458334358 -0.1519300675 H 0.1201610000 0 O0_0 O 0.1294722308 0.8243520248 0.0093089420 O1 -0.3770620000 2 O1_0 O 0.1803804579 0.8986268006 0.0070948995 O1 -0.3770620000 2 C5_0 C 0.1847885836 1.3662385268 -0.1211937379 C3 -0.1201610000 2 H4_0 H 0.2022242021 1.2266150089 -0.0535240610 H 0.1201610000 0 H6_0 H 0.1596697419 1.4727417956 -0.1838452405 H 0.1201610000 0 H5_0 H 0.2067284034 1.4715801432 -0.1363322736 H 0.1201610000 0 O0_1 O 0.0813937999 1.3366345285 -0.2422456187 O1 -0.3770620000 2 N1_1 N 0.1023651754 1.1589446857 -0.2629078458 N 0.6580224000 2 O1_1 O 0.1280696348 1.1033732850 -0.2440288069 O1 -0.3770620000 2 C3_1 C 0.0974858746 1.0204944546 -0.3087514354 C3 -0.3694294000 2 C2_1 C 0.1216378117 0.8455859532 -0.3368696179 C3 0.4659746000 2 C4_1 C 0.0677694209 1.0733320776 -0.3261486993 C3 -0.0094750000 2 N0_1 N 0.1502479701 0.7900772523 -0.3189816725 N -0.5066723000 2 C7_1 C 0.1139558800 0.7380728790 -0.3826227196 C3 -0.1393062000 2 C5_1 C 0.0611646036 0.9641663672 -0.3709080928 C3 -0.1201610000 2 H4_1 H 0.0506128857 1.2081564792 -0.3030805705 H 0.1201610000 0 C8_1 C 0.1775562989 0.6571442238 -0.3393811820 C3 0.4517458000 2 H0_1 H 0.1508427215 0.8812373435 -0.2845119449 H 0.3325750000 0 C6_1 C 0.0846675938 0.7962360201 -0.3991141767 C3 -0.1201610000 2 H7_1 H 0.1309124769 0.6001335795 -0.4056224903 H 0.1201610000 0 H5_1 H 0.0384011301 1.0114593623 -0.3848525970 H 0.1201610000 0 S0_1 S 0.1835389154 0.5153140612 -0.3971402469 S2 -0.0456008000 3 C9_1 C 0.2051552863 0.6234605538 -0.3152160717 C3 -0.4854364000 2 H6_1 H 0.0796555881 0.7058503531 -0.4343826045 H 0.1201610000 0 C11_1 C 0.2225830038 0.4177036946 -0.3900032038 C3 0.0995224000 2 C0_1 C 0.2072579787 0.7220981126 -0.2673813685 C2 0.5043514000 1 C10_1 C 0.2305731636 0.4883763247 -0.3447246071 C3 -0.1193350000 2 C1_1 C 0.2422299746 0.2796868774 -0.4311534872 C4 -0.1639421000 3 N2_1 N 0.2084497147 0.8071651195 -0.2277050840 N -0.4826460000 1 H8_1 H 0.2537073313 0.4450433895 -0.3316553343 H 0.1201610000 0 H1_1 H 0.2660047027 0.2303782298 -0.4204886522 H 0.0677642000 0 H2_1 H 0.2325040430 0.0410166652 -0.4446284465 H 0.0677642000 0 H3_1 H 0.2439052576 0.4605707415 -0.4611389701 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_217 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.5615133116 _cell_length_b 3.8737292792 _cell_length_c 30.4967819744 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.0237928676 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3235872427 0.7500675077 0.3218629302 S2 -0.0456008000 3 C8_0 C -0.3046996927 0.8194651212 0.2701097720 C3 0.4517458000 2 C11_0 C -0.4037288735 0.9179101330 0.3041484049 C3 0.0995224000 2 N0_0 N -0.2463959073 0.7426455922 0.2574908968 N -0.5066723000 2 C9_0 C -0.3591805699 0.9729987413 0.2403787461 C3 -0.4854364000 2 C1_0 C -0.4498943347 0.9414993489 0.3353646804 C4 -0.1639421000 3 C10_0 C -0.4148762723 1.0248840865 0.2603357097 C3 -0.1193350000 2 C2_0 C -0.1882748500 0.5899634977 0.2798842831 C3 0.4659746000 2 H0_0 H -0.2440376445 0.8084002881 0.2248821728 H 0.3325750000 0 C0_0 C -0.3571604323 1.0726056236 0.1963521357 C2 0.5043514000 1 H1_0 H -0.4274705542 1.0923533921 0.3654986585 H 0.0677642000 0 H2_0 H -0.4623399295 0.6864757428 0.3469132839 H 0.0677642000 0 H3_0 H -0.4963993828 1.0679489503 0.3180061668 H 0.0677642000 0 H8_0 H -0.4613218705 1.1441175766 0.2426941140 H 0.1201610000 0 C3_0 C -0.1341139273 0.5442959510 0.2577742990 C3 -0.3694294000 2 C7_0 C -0.1777934367 0.4713974217 0.3247465642 C3 -0.1393062000 2 N2_0 N -0.3543716633 1.1584703773 0.1599902155 N -0.4826460000 1 N1_0 N -0.1364913660 0.6671359811 0.2129960624 N 0.6580224000 2 C4_0 C -0.0745036636 0.3834848302 0.2800442345 C3 -0.0094750000 2 C6_0 C -0.1187279039 0.3131395172 0.3460000401 C3 -0.1201610000 2 H7_0 H -0.2163907466 0.5040688963 0.3435893656 H 0.1201610000 0 O0_0 O -0.0861277572 0.6361559769 0.1968634033 O1 -0.3770620000 2 O1_0 O -0.1892899257 0.8091274531 0.1907906104 O1 -0.3770620000 2 C5_0 C -0.0665542882 0.2663913706 0.3236819533 C3 -0.1201610000 2 H4_0 H -0.0348985723 0.3537876139 0.2619718876 H 0.1201610000 0 H6_0 H -0.1131613850 0.2226260841 0.3805029162 H 0.1201610000 0 H5_0 H -0.0203628155 0.1383516989 0.3401728939 H 0.1201610000 0 N2_1 N -0.3541766274 0.4858799658 0.4160915990 N -0.4826460000 1 C0_1 C -0.3572480830 0.6099112406 0.4506230668 C2 0.5043514000 1 C9_1 C -0.3597698211 0.7498115472 0.4927797221 C3 -0.4854364000 2 C8_1 C -0.3039967525 0.8926479641 0.5224055117 C3 0.4517458000 2 C10_1 C -0.4176758727 0.7520723884 0.5111573996 C3 -0.1193350000 2 S0_1 S -0.3241695305 1.0146451301 0.5721790182 S2 -0.0456008000 3 N0_1 N -0.2437452058 0.9289751982 0.5108663853 N -0.5066723000 2 C11_1 C -0.4068731317 0.8854233437 0.5537188066 C3 0.0995224000 2 H8_1 H -0.4659169741 0.6586043557 0.4927604196 H 0.1201610000 0 C2_1 C -0.1841880105 1.0676926573 0.5330970554 C3 0.4659746000 2 H0_1 H -0.2413691379 0.8476840576 0.4787987756 H 0.3325750000 0 C1_1 C -0.4555928259 0.9210350434 0.5829856742 C4 -0.1639421000 3 C3_1 C -0.1296755929 1.0868912038 0.5109037695 C3 -0.3694294000 2 C7_1 C -0.1725271547 1.1970586757 0.5775161332 C3 -0.1393062000 2 H1_1 H -0.4627057179 1.1915906053 0.5915398976 H 0.0677642000 0 H2_1 H -0.4383901494 0.7823547575 0.6149061877 H 0.0677642000 0 H3_1 H -0.5041197502 0.8158611035 0.5655774565 H 0.0677642000 0 N1_1 N -0.1338471965 0.9559319930 0.4663528515 N 0.6580224000 2 C4_1 C -0.0682070827 1.2301906536 0.5328676866 C3 -0.0094750000 2 C6_1 C -0.1114828613 1.3369726167 0.5985502768 C3 -0.1201610000 2 H7_1 H -0.2116733529 1.1860599093 0.5962190360 H 0.1201610000 0 O0_1 O -0.1874568854 0.8158674887 0.4450055389 O1 -0.3770620000 2 O1_1 O -0.0840941960 0.9788470869 0.4493506948 O1 -0.3770620000 2 C5_1 C -0.0586780861 1.3538091984 0.5762951762 C3 -0.1201610000 2 H4_1 H -0.0281289509 1.2367448496 0.5149812017 H 0.1201610000 0 H6_1 H -0.1050976371 1.4356876551 0.6327357888 H 0.1201610000 0 H5_1 H -0.0105240763 1.4620311898 0.5927406000 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_218 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 15.8389115939 _cell_length_b 3.9044387548 _cell_length_c 19.4986910822 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.3516260046 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1146406134 0.8334127966 0.1764644581 S2 -0.0456008000 3 C8_0 C -0.2161748658 0.8042202642 0.1959520056 C3 0.4517458000 2 C11_0 C -0.1475124251 0.6447652651 0.0946957543 C3 0.0995224000 2 N0_0 N -0.2418793181 0.9168579785 0.2552321809 N -0.5066723000 2 C9_0 C -0.2732595301 0.6473837134 0.1406070865 C3 -0.4854364000 2 C1_0 C -0.0857310288 0.5871061640 0.0472247218 C4 -0.1639421000 3 C10_0 C -0.2329205672 0.5599082369 0.0836625054 C3 -0.1193350000 2 C2_0 C -0.1985943155 1.0802404517 0.3138669278 C3 0.4659746000 2 H0_0 H -0.3064490509 0.8853528211 0.2571858048 H 0.3325750000 0 C0_0 C -0.3601147771 0.5819114754 0.1424939143 C2 0.5043514000 1 H1_0 H -0.0308386332 0.4297056438 0.0724977255 H 0.0677642000 0 H2_0 H -0.0592418099 0.8285678234 0.0317722297 H 0.0677642000 0 H3_0 H -0.1189151795 0.4559565728 -0.0002802430 H 0.0677642000 0 H8_0 H -0.2665251763 0.4335073399 0.0364138784 H 0.1201610000 0 C3_0 C -0.2439636917 1.1881854897 0.3669939399 C3 -0.3694294000 2 C7_0 C -0.1094850266 1.1527521988 0.3256857165 C3 -0.1393062000 2 N2_0 N -0.4322225724 0.5265769166 0.1447255171 N -0.4826460000 1 N1_0 N -0.3347591674 1.1341940421 0.3618193542 N 0.6580224000 2 C4_0 C -0.2003286357 1.3544497068 0.4276596250 C3 -0.0094750000 2 C6_0 C -0.0678522263 1.3168559765 0.3858527424 C3 -0.1201610000 2 H7_0 H -0.0713929104 1.0767481129 0.2875601022 H 0.1201610000 0 O0_0 O -0.3766362139 0.9673982309 0.3104292931 O1 -0.3770620000 2 O1_0 O -0.3706556783 1.2515172123 0.4082583965 O1 -0.3770620000 2 C5_0 C -0.1130618061 1.4179010490 0.4376165106 C3 -0.1201610000 2 H4_0 H -0.2376947579 1.4322998875 0.4661703141 H 0.1201610000 0 H6_0 H 0.0008338188 1.3686807516 0.3919641297 H 0.1201610000 0 H5_0 H -0.0809827150 1.5488765098 0.4848355245 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_219 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1341676015 _cell_length_b 9.1622288640 _cell_length_c 16.8472754918 _cell_angle_alpha 101.0480082746 _cell_angle_beta 84.0275689325 _cell_angle_gamma 74.1000285009 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6467595122 0.8564382990 0.3387997216 S2 -0.0456008000 3 C8_0 C 0.6404437046 0.8228628675 0.4365234067 C3 0.4517458000 2 C11_0 C 0.8221162438 0.9299447631 0.3458945564 C3 0.0995224000 2 N0_0 N 0.5252672036 0.7657492756 0.4765563798 N -0.5066723000 2 C9_0 C 0.7707634251 0.8693516394 0.4733418247 C3 -0.4854364000 2 C1_0 C 0.8978130795 0.9837788756 0.2765062231 C4 -0.1639421000 3 C10_0 C 0.8721114817 0.9289018568 0.4207992018 C3 -0.1193350000 2 C2_0 C 0.4026927537 0.6997133981 0.4502332117 C3 0.4659746000 2 H0_0 H 0.5315649018 0.7661310754 0.5378277968 H 0.3325750000 0 C0_0 C 0.7939675062 0.8593568487 0.5540625815 C2 0.5043514000 1 H1_0 H 0.9818307732 1.0523930168 0.2991534905 H 0.0677642000 0 H2_0 H 0.7960999993 1.0566633489 0.2505158670 H 0.0677642000 0 H3_0 H 0.9782565176 0.8866016894 0.2264591886 H 0.0677642000 0 H8_0 H 0.9808273147 0.9682088591 0.4375044646 H 0.1201610000 0 C3_0 C 0.3062157175 0.6395706021 0.5052457065 C3 -0.3694294000 2 C7_0 C 0.3661333965 0.6836777650 0.3695355378 C3 -0.1393062000 2 N2_0 N 0.8110009877 0.8513172342 0.6215012086 N -0.4826460000 1 N1_0 N 0.3254629298 0.6516921683 0.5897680985 N 0.6580224000 2 C4_0 C 0.1887231422 0.5619792178 0.4775368946 C3 -0.0094750000 2 C6_0 C 0.2475510715 0.6092204135 0.3440321211 C3 -0.1201610000 2 H7_0 H 0.4325165275 0.7281427503 0.3247711303 H 0.1201610000 0 O0_0 O 0.4342830308 0.7152855665 0.6175248085 O1 -0.3770620000 2 O1_0 O 0.2347385176 0.5995826857 0.6344480728 O1 -0.3770620000 2 C5_0 C 0.1594107134 0.5452164355 0.3975372070 C3 -0.1201610000 2 H4_0 H 0.1237074729 0.5153078954 0.5216511826 H 0.1201610000 0 H6_0 H 0.2259789261 0.6003113206 0.2807897730 H 0.1201610000 0 H5_0 H 0.0708531758 0.4821911864 0.3759667256 H 0.1201610000 0 H5_1 H 0.8361732423 0.5134151172 0.2533559274 H 0.1201610000 0 C5_1 C 0.9327768333 0.4654669500 0.1979438825 C3 -0.1201610000 2 C4_1 C 0.9848889762 0.5623118796 0.1540959376 C3 -0.0094750000 2 C6_1 C 1.0064595212 0.3033380293 0.1697905324 C3 -0.1201610000 2 C3_1 C 1.1102017546 0.5011692666 0.0827433514 C3 -0.3694294000 2 H4_1 H 0.9313994366 0.6883142063 0.1733456176 H 0.1201610000 0 C7_1 C 1.1261621267 0.2401982507 0.0983574737 C3 -0.1393062000 2 H6_1 H 0.9691086314 0.2258162697 0.2048236354 H 0.1201610000 0 N1_1 N 1.1589929022 0.6123780053 0.0430727575 N 0.6580224000 2 C2_1 C 1.1825161648 0.3358829832 0.0519302946 C3 0.4659746000 2 H7_1 H 1.1809928379 0.1141784327 0.0788933887 H 0.1201610000 0 O0_1 O 1.0777162444 0.7533427645 0.0677767406 O1 -0.3770620000 2 O1_1 O 1.2842246636 0.5638847272 -0.0161821115 O1 -0.3770620000 2 N0_1 N 1.2993127356 0.2769327825 -0.0194371383 N -0.5066723000 2 C8_1 C 1.3631800390 0.1291085658 -0.0684037907 C3 0.4517458000 2 H0_1 H 1.3373935728 0.3642462983 -0.0399136699 H 0.3325750000 0 S0_1 S 1.2992540027 -0.0326760452 -0.0590425796 S2 -0.0456008000 3 C9_1 C 1.4900433526 0.0912048848 -0.1385716787 C3 -0.4854364000 2 C11_1 C 1.4394496325 -0.1498021158 -0.1473065329 C3 0.0995224000 2 C0_1 C 1.5675593740 0.2005147332 -0.1607837953 C2 0.5043514000 1 C10_1 C 1.5307062831 -0.0670707959 -0.1829860675 C3 -0.1193350000 2 C1_1 C 1.4518556204 -0.3180941249 -0.1729770173 C4 -0.1639421000 3 N2_1 N 1.6305420448 0.2931843351 -0.1782006122 N -0.4826460000 1 H8_1 H 1.6256463871 -0.1163829298 -0.2390799807 H 0.1201610000 0 H1_1 H 1.3406162035 -0.3444966382 -0.1433603992 H 0.0677642000 0 H2_1 H 1.5677169131 -0.3927492192 -0.1563668787 H 0.0677642000 0 H3_1 H 1.4597286437 -0.3516473606 -0.2397236865 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_220 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1170935562 _cell_length_b 9.1750010749 _cell_length_c 16.9648256016 _cell_angle_alpha 79.3896794011 _cell_angle_beta 96.0066211748 _cell_angle_gamma 73.8228581837 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8002849472 0.9695584288 0.5592729018 S2 -0.0456008000 3 C8_0 C 0.8630365933 1.1316789186 0.5683336987 C3 0.4517458000 2 C11_0 C 0.9401130253 0.8543262995 0.6472396429 C3 0.0995224000 2 N0_0 N 0.7988506790 1.2784256237 0.5193643822 N -0.5066723000 2 C9_0 C 0.9893332121 1.0953423967 0.6382030816 C3 -0.4854364000 2 C1_0 C 0.9524823629 0.6865862515 0.6731141106 C4 -0.1639421000 3 C10_0 C 1.0304920609 0.9379611637 0.6825825420 C3 -0.1193350000 2 C2_0 C 0.6815707564 1.3361716298 0.4486147765 C3 0.4659746000 2 H0_0 H 0.8369833212 1.3661852100 0.5392614046 H 0.3325750000 0 C0_0 C 1.0654790130 1.2052801880 0.6605200237 C2 0.5043514000 1 H1_0 H 0.9496186935 0.6566618452 0.7385781135 H 0.0677642000 0 H2_0 H 1.0741528921 0.6107195709 0.6613865033 H 0.0677642000 0 H3_0 H 0.8464261134 0.6581615662 0.6401955056 H 0.0677642000 0 H8_0 H 1.1249179120 0.8900136270 0.7384971026 H 0.1201610000 0 C3_0 C 0.6094108166 1.5010642888 0.4175328396 C3 -0.3694294000 2 C7_0 C 0.6245251509 1.2396851479 0.4031064172 C3 -0.1393062000 2 N2_0 N 1.1274516128 1.2982559771 0.6781740872 N -0.4826460000 1 N1_0 N 0.6585738000 1.6129075296 0.4563384751 N 0.6580224000 2 C4_0 C 0.4837586453 1.5611460857 0.3467536602 C3 -0.0094750000 2 C6_0 C 0.5042156532 1.3017476706 0.3323248208 C3 -0.1201610000 2 H7_0 H 0.6790227003 1.1138888141 0.4228439531 H 0.1201610000 0 O0_0 O 0.7833761117 1.5652033360 0.5153787732 O1 -0.3770620000 2 O1_0 O 0.5782842020 1.7537666210 0.4310598104 O1 -0.3770620000 2 C5_0 C 0.4309069286 1.4635740943 0.3038655449 C3 -0.1201610000 2 H4_0 H 0.4304807556 1.6869283249 0.3272829440 H 0.1201610000 0 H6_0 H 0.4661352091 1.2235697640 0.2980724237 H 0.1201610000 0 H5_0 H 0.3340526555 1.5106954181 0.2488993424 H 0.1201610000 0 H2_1 H 0.6982417859 0.9543964926 0.7480847617 H 0.0677642000 0 C1_1 C 0.5973756616 1.0216679481 0.7770387576 C4 -0.1639421000 3 C11_1 C 0.6752454640 1.0729083362 0.8466144441 C3 0.0995224000 2 H1_1 H 0.5107822439 1.1200608415 0.7299469452 H 0.0677642000 0 H3_1 H 0.5183720785 0.9484567074 0.7995823056 H 0.0677642000 0 S0_1 S 0.8504825612 1.1463347687 0.8394861864 S2 -0.0456008000 3 C10_1 C 0.6269238522 1.0725151481 0.9214191801 C3 -0.1193350000 2 C8_1 C 0.8592257398 1.1778630980 0.9370574432 C3 0.4517458000 2 C9_1 C 0.7296758603 1.1307226842 0.9738541547 C3 -0.4854364000 2 H8_1 H 0.5183931879 1.0332137665 0.9381513642 H 0.1201610000 0 N0_1 N 0.9753716111 1.2341657293 0.9768677800 N -0.5066723000 2 C0_1 C 0.7078468523 1.1394876320 1.0543392901 C2 0.5043514000 1 C2_1 C 1.0974003399 1.3005084371 0.9506265485 C3 0.4659746000 2 H0_1 H 0.9704254505 1.2329510092 1.0378973785 H 0.3325750000 0 N2_1 N 0.6916662131 1.1466119399 1.1215263710 N -0.4826460000 1 C3_1 C 1.1945846918 1.3603279353 1.0053475745 C3 -0.3694294000 2 C7_1 C 1.1326242849 1.3172201518 0.8703038844 C3 -0.1393062000 2 N1_1 N 1.1768868315 1.3474282131 1.0894319078 N 0.6580224000 2 C4_1 C 1.3113609249 1.4382180622 0.9777912685 C3 -0.0094750000 2 C6_1 C 1.2506694921 1.3918530588 0.8449582064 C3 -0.1201610000 2 H7_1 H 1.0657687646 1.2728753387 0.8258187463 H 0.1201610000 0 O0_1 O 1.0696620858 1.2825202490 1.1172071015 O1 -0.3770620000 2 O1_1 O 1.2675051478 1.3999830078 1.1337568141 O1 -0.3770620000 2 C5_1 C 1.3394511258 1.4554700216 0.8982622727 C3 -0.1201610000 2 H4_1 H 1.3769156429 1.4846073190 1.0216867540 H 0.1201610000 0 H6_1 H 1.2712883167 1.4011939180 0.7820457271 H 0.1201610000 0 H5_1 H 1.4276265130 1.5185402625 0.8768834955 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_221 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8957645205 _cell_length_b 15.5997950594 _cell_length_c 19.7108609742 _cell_angle_alpha 89.8111578087 _cell_angle_beta 88.5236486428 _cell_angle_gamma 81.8496860162 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7096088672 0.3332207909 0.1455666005 S2 -0.0456008000 3 C8_0 C 0.5505547583 0.4386559843 0.1679502644 C3 0.4517458000 2 C11_0 C 0.5380234964 0.3445870490 0.0650089572 C3 0.0995224000 2 N0_0 N 0.6032253300 0.4800816001 0.2273082432 N -0.5066723000 2 C9_0 C 0.3631171309 0.4804814398 0.1143887856 C3 -0.4854364000 2 C1_0 C 0.5856422492 0.2715142192 0.0156673634 C4 -0.1639421000 3 C10_0 C 0.3616705026 0.4259259544 0.0563892636 C3 -0.1193350000 2 C2_0 C 0.7761911473 0.4522551392 0.2847294605 C3 0.4659746000 2 H0_0 H 0.5127662472 0.5459145175 0.2298439403 H 0.3325750000 0 C0_0 C 0.1856742396 0.5655848267 0.1189250395 C2 0.5043514000 1 H1_0 H 0.8586745817 0.2536478484 0.0000399855 H 0.0677642000 0 H2_0 H 0.4389312950 0.2913020404 -0.0299008538 H 0.0677642000 0 H3_0 H 0.4947405844 0.2137591237 0.0376959257 H 0.0677642000 0 H8_0 H 0.2304728614 0.4463252806 0.0098229199 H 0.1201610000 0 C3_0 C 0.8164769751 0.5126552627 0.3377210315 C3 -0.3694294000 2 C7_0 C 0.9221972895 0.3651224908 0.2956319295 C3 -0.1393062000 2 N2_0 N 0.0288568959 0.6353190020 0.1231393900 N -0.4826460000 1 N1_0 N 0.6775072798 0.6028240421 0.3342007358 N 0.6580224000 2 C4_0 C 0.9942541851 0.4852740761 0.3969258453 C3 -0.0094750000 2 C6_0 C 1.0953762630 0.3394754239 0.3543539104 C3 -0.1201610000 2 H7_0 H 0.8962202955 0.3159535332 0.2578704061 H 0.1201610000 0 O0_0 O 0.7303362560 0.6517066696 0.3816475429 O1 -0.3770620000 2 O1_0 O 0.5023232704 0.6308340983 0.2835015515 O1 -0.3770620000 2 C5_0 C 1.1327093638 0.3996343640 0.4056626020 C3 -0.1201610000 2 H4_0 H 1.0185784047 0.5341945888 0.4350375153 H 0.1201610000 0 H6_0 H 1.2030559970 0.2714852715 0.3604989726 H 0.1201610000 0 H5_0 H 1.2719237199 0.3791614316 0.4514909047 H 0.1201610000 0 O1_1 O 1.0843265011 0.1455223716 0.1056867413 O1 -0.3770620000 2 N1_1 N 1.0680468546 0.1007157185 0.1580335293 N 0.6580224000 2 O0_1 O 1.1528559944 0.1271472732 0.2151324876 O1 -0.3770620000 2 C3_1 C 0.9566445160 0.0173514213 0.1527890404 C3 -0.3694294000 2 C2_1 C 0.9676997850 -0.0423442612 0.2085204759 C3 0.4659746000 2 C4_1 C 0.8478211222 -0.0055577112 0.0887163386 C3 -0.0094750000 2 N0_1 N 1.0678558344 -0.0183404480 0.2708045951 N -0.5066723000 2 C7_1 C 0.8752783442 -0.1249233705 0.1947947676 C3 -0.1393062000 2 C5_1 C 0.7550437085 -0.0863890249 0.0775409518 C3 -0.1201610000 2 H4_1 H 0.8415415143 0.0425971970 0.0486068915 H 0.1201610000 0 C8_1 C 1.1100190433 -0.0618671579 0.3312666559 C3 0.4517458000 2 H0_1 H 1.1205114816 0.0450832853 0.2702425054 H 0.3325750000 0 C6_1 C 0.7727447522 -0.1464360925 0.1311461970 C3 -0.1201610000 2 H7_1 H 0.8864155985 -0.1737090382 0.2345015785 H 0.1201610000 0 H5_1 H 0.6734580668 -0.1034775194 0.0275408872 H 0.1201610000 0 S0_1 S 1.0333988998 -0.1659030145 0.3491683886 S2 -0.0456008000 3 C9_1 C 1.2256531909 -0.0235802781 0.3892201271 C3 -0.4854364000 2 H6_1 H 0.7105799934 -0.2115604660 0.1234265013 H 0.1201610000 0 C11_1 C 1.1456457395 -0.1587056960 0.4335211234 C3 0.0995224000 2 C0_1 C 1.3232904912 0.0599219713 0.3880018295 C2 0.5043514000 1 C10_1 C 1.2423577801 -0.0795985103 0.4467446586 C3 -0.1193350000 2 C1_1 C 1.1258844229 -0.2321470784 0.4812872542 C4 -0.1639421000 3 N2_1 N 1.4112565677 0.1286889444 0.3855026661 N -0.4826460000 1 H8_1 H 1.3249062498 -0.0620075507 0.4963999893 H 0.1201610000 0 H1_1 H 1.2715971653 -0.2926077597 0.4612081621 H 0.0677642000 0 H2_1 H 0.8563064670 -0.2431713880 0.4902447371 H 0.0677642000 0 H3_1 H 1.2314428234 -0.2168674285 0.5301733203 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_222 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 23.8090083650 _cell_length_b 3.9240559769 _cell_length_c 31.3232438384 _cell_angle_alpha 90.0000000000 _cell_angle_beta 125.7257551011 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6671062962 0.6196910642 1.0026222018 S2 -0.0456008000 3 C8_0 C 0.6806945629 0.5029755581 1.0611866344 C3 0.4517458000 2 C11_0 C 0.5825196065 0.4706143842 0.9650337224 C3 0.0995224000 2 N0_0 N 0.7388267343 0.5600906094 1.1112990951 N -0.5066723000 2 C9_0 C 0.6211963494 0.3444779980 1.0511563870 C3 -0.4854364000 2 C1_0 C 0.5386267949 0.5036732729 0.9067501904 C4 -0.1639421000 3 C10_0 C 0.5660216289 0.3306586289 0.9963934866 C3 -0.1193350000 2 C2_0 C 0.8007005146 0.7123374660 1.1291479666 C3 0.4659746000 2 H0_0 H 0.7360601673 0.4933533765 1.1420082194 H 0.3325750000 0 C0_0 C 0.6175834499 0.2093355264 1.0911408579 C2 0.5043514000 1 H1_0 H 0.5602312997 0.3627547457 0.8891068044 H 0.0677642000 0 H2_0 H 0.5334297795 0.7702200975 0.8943244862 H 0.0677642000 0 H3_0 H 0.4867712239 0.4053142310 0.8907440131 H 0.0677642000 0 H8_0 H 0.5157494866 0.2186113571 0.9808614553 H 0.1201610000 0 C3_0 C 0.8514802440 0.7728646301 1.1843330723 C3 -0.3694294000 2 C7_0 C 0.8182815079 0.8162634533 1.0951476487 C3 -0.1393062000 2 N2_0 N 0.6151167891 0.0907818523 1.1243440019 N -0.4826460000 1 N1_0 N 0.8422535116 0.6661856578 1.2236552157 N 0.6580224000 2 C4_0 C 0.9143781613 0.9356042868 1.2024284156 C3 -0.0094750000 2 C6_0 C 0.8805287471 0.9734357723 1.1138449159 C3 -0.1201610000 2 H7_0 H 0.7839663559 0.7636467336 1.0532618887 H 0.1201610000 0 O0_0 O 0.8885843184 0.7265940078 1.2709682101 O1 -0.3770620000 2 O1_0 O 0.7875039321 0.5081372255 1.2096578339 O1 -0.3770620000 2 C5_0 C 0.9294309634 1.0355368858 1.1678886999 C3 -0.1201610000 2 H4_0 H 0.9504878490 0.9803135984 1.2444909919 H 0.1201610000 0 H6_0 H 0.8904777199 1.0487872495 1.0853592769 H 0.1201610000 0 H5_0 H 0.9785462891 1.1587851718 1.1824514228 H 0.1201610000 0 N2_1 N 0.8253175205 0.5377209145 0.9986854724 N -0.4826460000 1 C0_1 C 0.8405422467 0.5292540352 0.9692472484 C2 0.5043514000 1 C9_1 C 0.8589825730 0.5166952309 0.9339430998 C3 -0.4854364000 2 C8_1 C 0.8163174059 0.3744890274 0.8833695114 C3 0.4517458000 2 C10_1 C 0.9224752319 0.6452958244 0.9452451872 C3 -0.1193350000 2 S0_1 S 0.8557425570 0.4072036844 0.8514664906 S2 -0.0456008000 3 N0_1 N 0.7523181295 0.2430420592 0.8636944485 N -0.5066723000 2 C11_1 C 0.9288739297 0.6032961444 0.9049272372 C3 0.0995224000 2 H8_1 H 0.9619261077 0.7641943997 0.9825275779 H 0.1201610000 0 C2_1 C 0.7048965853 0.0765442761 0.8175733162 C3 0.4659746000 2 H0_1 H 0.7343292500 0.2680390394 0.8868103850 H 0.3325750000 0 C1_1 C 0.9871896429 0.7056855492 0.9024041890 C4 -0.1639421000 3 C3_1 C 0.6397839687 -0.0268904864 0.8064328408 C3 -0.3694294000 2 C7_1 C 0.7164874520 -0.0020644887 0.7793650939 C3 -0.1393062000 2 H1_1 H 1.0118033763 0.4855361761 0.8977604102 H 0.0677642000 0 H2_1 H 0.9695030526 0.8779981169 0.8691336302 H 0.0677642000 0 H3_1 H 1.0270202626 0.8361715747 0.9389608144 H 0.0677642000 0 N1_1 N 0.6206203400 0.0419384074 0.8413105704 N 0.6580224000 2 C4_1 C 0.5907437388 -0.2005905049 0.7596405063 C3 -0.0094750000 2 C6_1 C 0.6676780851 -0.1747100218 0.7337099417 C3 -0.1201610000 2 H7_1 H 0.7645854209 0.0695311774 0.7851658650 H 0.1201610000 0 O0_1 O 0.5617957239 -0.0402183593 0.8278894317 O1 -0.3770620000 2 O1_1 O 0.6635773144 0.1865184292 0.8851138467 O1 -0.3770620000 2 C5_1 C 0.6044192351 -0.2765638259 0.7235468117 C3 -0.1201610000 2 H4_1 H 0.5421236650 -0.2750959693 0.7528067353 H 0.1201610000 0 H6_1 H 0.6786800648 -0.2339628115 0.7053358050 H 0.1201610000 0 H5_1 H 0.5669838817 -0.4174646882 0.6879684885 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_223 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 28.6827416419 _cell_length_b 3.9079682947 _cell_length_c 21.1435711642 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.9376947816 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1074930634 1.1110060021 -0.8636729903 S2 -0.0456008000 3 C8_0 C 0.1641153656 0.9739443872 -0.8505491936 C3 0.4517458000 2 C11_0 C 0.1178588040 1.2396901849 -0.9405336757 C3 0.0995224000 2 N0_0 N 0.1822388912 0.8260317946 -0.7962252294 N -0.5066723000 2 C9_0 C 0.1903738899 1.0330659460 -0.9043909739 C3 -0.4854364000 2 C1_0 C 0.0789087487 1.3819761205 -0.9810968223 C4 -0.1639421000 3 C10_0 C 0.1633836813 1.1835799404 -0.9551644989 C3 -0.1193350000 2 C2_0 C 0.1620286536 0.7371752170 -0.7407275728 C3 0.4659746000 2 H0_0 H 0.2168415330 0.7493127356 -0.7964946162 H 0.3325750000 0 C0_0 C 0.2376700891 0.9386065081 -0.9077166255 C2 0.5043514000 1 H1_0 H 0.0593880770 1.5796161473 -0.9562441913 H 0.0677642000 0 H2_0 H 0.0536229008 1.1825953434 -0.9957998426 H 0.0677642000 0 H3_0 H 0.0930452907 1.4944552266 -1.0239064053 H 0.0677642000 0 H8_0 H 0.1780364333 1.2470268031 -1.0006181618 H 0.1201610000 0 C3_0 C 0.1885885690 0.5555201294 -0.6926742314 C3 -0.3694294000 2 C7_0 C 0.1153158395 0.8154448646 -0.7270536128 C3 -0.1393062000 2 N2_0 N 0.2767774157 0.8539439171 -0.9096978479 N -0.4826460000 1 N1_0 N 0.2352667702 0.4416024545 -0.7013797387 N 0.6580224000 2 C4_0 C 0.1687623504 0.4693187324 -0.6348689350 C3 -0.0094750000 2 C6_0 C 0.0965343638 0.7264396823 -0.6700194140 C3 -0.1201610000 2 H7_0 H 0.0932281238 0.9541721682 -0.7610173568 H 0.1201610000 0 O0_0 O 0.2550223708 0.2584426901 -0.6600791165 O1 -0.3770620000 2 O1_0 O 0.2558576904 0.5244308246 -0.7512679367 O1 -0.3770620000 2 C5_0 C 0.1232065670 0.5536281422 -0.6230681565 C3 -0.1201610000 2 H4_0 H 0.1905122979 0.3287548777 -0.6007698258 H 0.1201610000 0 H6_0 H 0.0605945805 0.7956161947 -0.6611455503 H 0.1201610000 0 H5_0 H 0.1075086862 0.4804422939 -0.5789100336 H 0.1201610000 0 O1_1 O 0.0159229155 0.5405017437 -0.8503422902 O1 -0.3770620000 2 N1_1 N -0.0077139311 0.5038879105 -0.8023576099 N 0.6580224000 2 O0_1 O 0.0091463500 0.3590964918 -0.7528793679 O1 -0.3770620000 2 C3_1 C -0.0549609730 0.6223327837 -0.8036426704 C3 -0.3694294000 2 C2_1 C -0.0858981240 0.5644828076 -0.7527748772 C3 0.4659746000 2 C4_1 C -0.0706881131 0.7895529556 -0.8593402116 C3 -0.0094750000 2 N0_1 N -0.0698179106 0.4093174234 -0.6982372467 N -0.5066723000 2 C7_1 C -0.1324559812 0.6763739027 -0.7623813111 C3 -0.1393062000 2 C5_1 C -0.1164243005 0.8946470220 -0.8669209531 C3 -0.1201610000 2 H4_1 H -0.0453697906 0.8304521784 -0.8957325320 H 0.1201610000 0 C8_1 C -0.0922988059 0.3056119472 -0.6452152823 C3 0.4517458000 2 H0_1 H -0.0344623475 0.3564250607 -0.6997764830 H 0.3325750000 0 C6_1 C -0.1472717924 0.8354471529 -0.8178956728 C3 -0.1201610000 2 H7_1 H -0.1576430678 0.6440642003 -0.7255491407 H 0.1201610000 0 H5_1 H -0.1288209769 1.0239034999 -0.9098373536 H 0.1201610000 0 S0_1 S -0.1517514909 0.2773711016 -0.6365933722 S2 -0.0456008000 3 C9_1 C -0.0686424328 0.1863881034 -0.5902963452 C3 -0.4854364000 2 H6_1 H -0.1833423212 0.9188986316 -0.8231461549 H 0.1201610000 0 C11_1 C -0.1456061117 0.1106639173 -0.5606475538 C3 0.0995224000 2 C0_1 C -0.0195750455 0.1749801708 -0.5846817176 C2 0.5043514000 1 C10_1 C -0.0995338167 0.0763939650 -0.5427312539 C3 -0.1193350000 2 C1_1 C -0.1880262866 0.0254017139 -0.5247705362 C4 -0.1639421000 3 N2_1 N 0.0212524141 0.1662619024 -0.5816803001 N -0.4826460000 1 H8_1 H -0.0870221567 -0.0198699076 -0.4969418871 H 0.1201610000 0 H1_1 H -0.2115633948 -0.1448591522 -0.5522365310 H 0.0677642000 0 H2_1 H -0.2082339395 0.2554177686 -0.5133274044 H 0.0677642000 0 H3_1 H -0.1776286972 -0.1022593512 -0.4802703966 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_224 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 39.2529263614 _cell_length_b 3.8686730540 _cell_length_c 15.6496754511 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8294494590 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4135949812 1.0955230862 -0.8915041132 S2 -0.0456008000 3 C8_0 C -0.4007156599 1.0968020644 -0.9975437175 C3 0.4517458000 2 C11_0 C -0.4530496949 0.9175680443 -0.9141476775 C3 0.0995224000 2 N0_0 N -0.3703241288 1.2120399563 -1.0313045148 N -0.5066723000 2 C9_0 C -0.4263163309 0.9566187098 -1.0485786377 C3 -0.4854364000 2 C1_0 C -0.4785029756 0.8478777353 -0.8442378606 C4 -0.1639421000 3 C10_0 C -0.4558385675 0.8572810155 -0.9998753367 C3 -0.1193350000 2 C2_0 C -0.3423491380 1.3591480517 -0.9947888765 C3 0.4659746000 2 H0_0 H -0.3671063418 1.1945638105 -1.0972156103 H 0.3325750000 0 C0_0 C -0.4225790243 0.9209910147 -1.1377428016 C2 0.5043514000 1 H1_0 H -0.4676450565 0.6830630647 -0.7945244543 H 0.0677642000 0 H2_0 H -0.5009298861 0.7196631078 -0.8704298168 H 0.0677642000 0 H3_0 H -0.4871368776 1.0875425194 -0.8127901793 H 0.0677642000 0 H8_0 H -0.4783184700 0.7436021138 -1.0280645168 H 0.1201610000 0 C3_0 C -0.3141615205 1.4694251707 -1.0479801540 C3 -0.3694294000 2 C7_0 C -0.3394056648 1.4115512644 -0.9059089382 C3 -0.1393062000 2 N2_0 N -0.4189989512 0.8936006794 -1.2119522994 N -0.4826460000 1 N1_0 N -0.3139962067 1.4385077788 -1.1395453182 N 0.6580224000 2 C4_0 C -0.2850104092 1.6161720279 -1.0119467393 C3 -0.0094750000 2 C6_0 C -0.3104737917 1.5579623306 -0.8718084645 C3 -0.1201610000 2 H7_0 H -0.3598330611 1.3337231414 -0.8620577469 H 0.1201610000 0 O0_0 O -0.2897478742 1.5628775348 -1.1821002106 O1 -0.3770620000 2 O1_0 O -0.3384574661 1.2856550481 -1.1754631088 O1 -0.3770620000 2 C5_0 C -0.2829407363 1.6596447868 -0.9247018900 C3 -0.1201610000 2 H4_0 H -0.2641342164 1.6941697339 -1.0543467467 H 0.1201610000 0 H6_0 H -0.3093421948 1.5933460104 -0.8028505544 H 0.1201610000 0 H5_0 H -0.2600852228 1.7720701879 -0.8979996264 H 0.1201610000 0 H5_1 H -0.2457190119 1.1868228435 -0.7895609237 H 0.1201610000 0 C5_1 C -0.2218017199 1.3028680454 -0.7704543113 C3 -0.1201610000 2 C4_1 C -0.2170310444 1.3815103219 -0.6855459764 C3 -0.0094750000 2 C6_1 C -0.1957038936 1.3758702484 -0.8304390097 C3 -0.1201610000 2 C3_1 C -0.1864531153 1.5312031459 -0.6585390439 C3 -0.3694294000 2 H4_1 H -0.2368324974 1.3303179985 -0.6377075369 H 0.1201610000 0 C7_1 C -0.1652579305 1.5210384903 -0.8052584351 C3 -0.1393062000 2 H6_1 H -0.1990762291 1.3184042382 -0.8979488945 H 0.1201610000 0 N1_1 N -0.1843899912 1.6119647133 -0.5691763574 N 0.6580224000 2 C2_1 C -0.1592504222 1.6015850359 -0.7187764722 C3 0.4659746000 2 H7_1 H -0.1461308123 1.5787798322 -0.8544132316 H 0.1201610000 0 O0_1 O -0.1580973566 1.7623001741 -0.5416926085 O1 -0.3770620000 2 O1_1 O -0.2087430777 1.5356872622 -0.5202774529 O1 -0.3770620000 2 N0_1 N -0.1292311406 1.7400424876 -0.6912394525 N -0.5066723000 2 C8_1 C -0.0989239024 1.8081412385 -0.7330217413 C3 0.4517458000 2 H0_1 H -0.1303214506 1.7900086989 -0.6260955776 H 0.3325750000 0 S0_1 S -0.0886725774 1.7288322763 -0.8391119513 S2 -0.0456008000 3 C9_1 C -0.0708249648 1.9500007987 -0.6913023226 C3 -0.4854364000 2 C11_1 C -0.0472191836 1.8783726854 -0.8286360927 C3 0.0995224000 2 C0_1 C -0.0720275606 2.0458039005 -0.6044915759 C2 0.5043514000 1 C10_1 C -0.0417213585 1.9862874549 -0.7467904800 C3 -0.1193350000 2 C1_1 C -0.0231852029 1.8836798531 -0.9036499430 C4 -0.1639421000 3 N2_1 N -0.0735079370 2.1270525547 -0.5323702336 N -0.4826460000 1 H8_1 H -0.0176362768 2.0940820000 -0.7263847251 H 0.1201610000 0 H1_1 H -0.0340667895 2.0278507390 -0.9570713722 H 0.0677642000 0 H2_1 H -0.0173615663 1.6221545205 -0.9270889302 H 0.0677642000 0 H3_1 H 0.0008129760 2.0072564053 -0.8856771436 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_225 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.8339318890 _cell_length_b 3.8905525494 _cell_length_c 30.9860110803 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.3048205966 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4074380086 1.0332075143 -0.8528347279 S2 -0.0456008000 3 C8_0 C 0.3969402785 0.9432273887 -0.9086492005 C3 0.4517458000 2 C11_0 C 0.4486286217 0.8705049183 -0.8481275368 C3 0.0995224000 2 N0_0 N 0.3671101412 1.0390442253 -0.9365224772 N -0.5066723000 2 C9_0 C 0.4246651244 0.7876636821 -0.9227086209 C3 -0.4854364000 2 C1_0 C 0.4727201947 0.8586194325 -0.8047336798 C4 -0.1639421000 3 C10_0 C 0.4538128829 0.7514933985 -0.8878290927 C3 -0.1193350000 2 C2_0 C 0.3361092270 1.1315945849 -0.9266608724 C3 0.4659746000 2 H0_0 H 0.3679223084 1.0783035279 -0.9692813124 H 0.3325750000 0 C0_0 C 0.4240523860 0.6676658240 -0.9657780031 C2 0.5043514000 1 H1_0 H 0.4786429274 1.1162707891 -0.7908402063 H 0.0677642000 0 H2_0 H 0.4967848271 0.7368932329 -0.8087562574 H 0.0677642000 0 H3_0 H 0.4617276222 0.7111220296 -0.7806107261 H 0.0677642000 0 H8_0 H 0.4776288883 0.6341754689 -0.8924239049 H 0.1201610000 0 C3_0 C 0.3105393095 1.3017374821 -0.9584959517 C3 -0.3694294000 2 C7_0 C 0.3277296195 1.0627833335 -0.8853189795 C3 -0.1393062000 2 N2_0 N 0.4244938304 0.5566153996 -1.0008188697 N -0.4826460000 1 N1_0 N 0.3161981966 1.3976175673 -1.0012306481 N 0.6580224000 2 C4_0 C 0.2786635669 1.3897993518 -0.9486745717 C3 -0.0094750000 2 C6_0 C 0.2961379622 1.1508790101 -0.8763042005 C3 -0.1201610000 2 H7_0 H 0.3457192290 0.9253554706 -0.8602563109 H 0.1201610000 0 O0_0 O 0.3421479251 1.2830927036 -1.0143301244 O1 -0.3770620000 2 O1_0 O 0.2953185782 1.5945270865 -1.0244602991 O1 -0.3770620000 2 C5_0 C 0.2712724436 1.3139255265 -0.9080417767 C3 -0.1201610000 2 H4_0 H 0.2601058672 1.5195244462 -0.9737772461 H 0.1201610000 0 H6_0 H 0.2909159821 1.0860511560 -0.8440853788 H 0.1201610000 0 H5_0 H 0.2462342302 1.3779091993 -0.9012214846 H 0.1201610000 0 N2_1 N 0.4251340366 1.3276629282 -0.7496616666 N -0.4826460000 1 C0_1 C 0.4276811683 1.2190011824 -0.7138917646 C2 0.5043514000 1 C9_1 C 0.4300773882 1.0964036969 -0.6706492956 C3 -0.4854364000 2 C8_1 C 0.4028266273 0.9333998011 -0.6561445965 C3 0.4517458000 2 C10_1 C 0.4595751588 1.1321417301 -0.6363830034 C3 -0.1193350000 2 S0_1 S 0.4140749935 0.8398887722 -0.6007327795 S2 -0.0456008000 3 N0_1 N 0.3725998992 0.8553338056 -0.6839433076 N -0.5066723000 2 C11_1 C 0.4550403631 1.0060119427 -0.5967194663 C3 0.0995224000 2 H8_1 H 0.4832559243 1.2499065571 -0.6414143546 H 0.1201610000 0 C2_1 C 0.3436173581 0.6940240058 -0.6767275703 C3 0.4659746000 2 H0_1 H 0.3710238610 0.9090047890 -0.7170960354 H 0.3325750000 0 C1_1 C 0.4794309641 1.0043392451 -0.5536332856 C4 -0.1639421000 3 C3_1 C 0.3165968312 0.6115264482 -0.7131540041 C3 -0.3694294000 2 C7_1 C 0.3384309844 0.6016990078 -0.6343908868 C3 -0.1393062000 2 H1_1 H 0.5036279685 1.1256913068 -0.5571195791 H 0.0677642000 0 H2_1 H 0.4687184932 1.1446642929 -0.5286780907 H 0.0677642000 0 H3_1 H 0.4850640976 0.7421407003 -0.5411057900 H 0.0677642000 0 N1_1 N 0.3179211797 0.6985472640 -0.7578160066 N 0.6580224000 2 C4_1 C 0.2868328522 0.4435904969 -0.7063412236 C3 -0.0094750000 2 C6_1 C 0.3088748776 0.4368520459 -0.6284365918 C3 -0.1201610000 2 H7_1 H 0.3574282812 0.6654543640 -0.6052446775 H 0.1201610000 0 O0_1 O 0.3432876179 0.8650813740 -0.7659463437 O1 -0.3770620000 2 O1_1 O 0.2937539705 0.6112852547 -0.7878481911 O1 -0.3770620000 2 C5_1 C 0.2827788012 0.3560630969 -0.6645205435 C3 -0.1201610000 2 H4_1 H 0.2671466417 0.3855544587 -0.7350002279 H 0.1201610000 0 H6_1 H 0.3061170566 0.3749696932 -0.5949638120 H 0.1201610000 0 H5_1 H 0.2595062061 0.2265619645 -0.6600854246 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_226 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 46.0645292661 _cell_length_b 3.9064782674 _cell_length_c 41.1222096398 _cell_angle_alpha 90.0000000000 _cell_angle_beta 39.3917617168 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4454451638 1.2991779996 -0.3564644090 S2 -0.0456008000 3 C8_0 C 0.3944062605 1.1592868875 -0.2957895720 C3 0.4517458000 2 C11_0 C 0.4303791815 1.1675862576 -0.3823329399 C3 0.0995224000 2 N0_0 N 0.3801295189 1.1889254923 -0.2518286564 N -0.5066723000 2 C9_0 C 0.3670920070 1.0076950418 -0.2962613364 C3 -0.4854364000 2 C1_0 C 0.4620226985 1.2189246010 -0.4377101688 C4 -0.1639421000 3 C10_0 C 0.3880583428 1.0182744780 -0.3457367012 C3 -0.1193350000 2 C2_0 C 0.4005397377 1.3266617999 -0.2424253861 C3 0.4659746000 2 H0_0 H 0.3475646869 1.0986471022 -0.2183720323 H 0.3325750000 0 C0_0 C 0.3246606343 0.8537179100 -0.2526599421 C2 0.5043514000 1 H1_0 H 0.4679935833 1.4915190473 -0.4478357530 H 0.0677642000 0 H2_0 H 0.4474462551 1.1008239970 -0.4469994955 H 0.0677642000 0 H3_0 H 0.4954724039 1.1017193882 -0.4617767851 H 0.0677642000 0 H8_0 H 0.3722471029 0.9138338023 -0.3538217301 H 0.1201610000 0 C3_0 C 0.3764234245 1.3325872003 -0.1911603916 C3 -0.3694294000 2 C7_0 C 0.4451363954 1.4661200673 -0.2810959173 C3 -0.1393062000 2 N2_0 N 0.2898233717 0.7201740556 -0.2163172626 N -0.4826460000 1 N1_0 N 0.3315798778 1.1902560577 -0.1483122132 N 0.6580224000 2 C4_0 C 0.3967770518 1.4732238501 -0.1808649530 C3 -0.0094750000 2 C6_0 C 0.4642599230 1.6071242430 -0.2699141125 C3 -0.1201610000 2 H7_0 H 0.4657820574 1.4607966799 -0.3209470381 H 0.1201610000 0 O0_0 O 0.3129419165 1.2024242202 -0.1049382254 O1 -0.3770620000 2 O1_0 O 0.3117734538 1.0506013255 -0.1552033471 O1 -0.3770620000 2 C5_0 C 0.4401529868 1.6126350156 -0.2195293553 C3 -0.1201610000 2 H4_0 H 0.3772358362 1.4649069967 -0.1414979575 H 0.1201610000 0 H6_0 H 0.4987135687 1.7123055563 -0.3012208712 H 0.1201610000 0 H5_0 H 0.4550881661 1.7231331959 -0.2106140335 H 0.1201610000 0 N2_1 N 0.5384165798 1.7004201403 -0.4640410936 N -0.4826460000 1 C0_1 C 0.5737463652 1.5775636310 -0.5013678314 C2 0.5043514000 1 C9_1 C 0.6167360004 1.4355969929 -0.5459951750 C3 -0.4854364000 2 C8_1 C 0.6444898808 1.2775270092 -0.5465258017 C3 0.4517458000 2 C10_1 C 0.6377212729 1.4424024016 -0.5955052696 C3 -0.1193350000 2 S0_1 S 0.6958205620 1.1519117070 -0.6080045874 S2 -0.0456008000 3 N0_1 N 0.6304580741 1.2327711137 -0.5028837557 N -0.5066723000 2 C11_1 C 0.6804007929 1.2988013394 -0.6330046939 C3 0.0995224000 2 H8_1 H 0.6216407288 1.5558832330 -0.6028622570 H 0.1201610000 0 C2_1 C 0.6511572322 1.0863082024 -0.4943755087 C3 0.4659746000 2 H0_1 H 0.5978316645 1.3185691170 -0.4689155432 H 0.3325750000 0 C1_1 C 0.7119714864 1.2592328942 -0.6885397425 C4 -0.1639421000 3 C3_1 C 0.6270637964 1.0647593466 -0.4431907573 C3 -0.3694294000 2 C7_1 C 0.6959164470 0.9497022200 -0.5337486470 C3 -0.1393062000 2 H1_1 H 0.6981245979 1.3948274902 -0.6977675502 H 0.0677642000 0 H2_1 H 0.7166767053 0.9889242661 -0.6991608675 H 0.0677642000 0 H3_1 H 0.7459439886 1.3636580629 -0.7124512426 H 0.0677642000 0 N1_1 N 0.5815020815 1.1941411048 -0.3993405792 N 0.6580224000 2 C4_1 C 0.6478508139 0.9176176273 -0.4337390266 C3 -0.0094750000 2 C6_1 C 0.7154757783 0.8013513411 -0.5234215041 C3 -0.1201610000 2 H7_1 H 0.7161141283 0.9601492761 -0.5734065759 H 0.1201610000 0 O0_1 O 0.5619155747 1.3498658966 -0.4055958344 O1 -0.3770620000 2 O1_1 O 0.5621264585 1.1537307726 -0.3558473701 O1 -0.3770620000 2 C5_1 C 0.6915893729 0.7853065594 -0.4731710895 C3 -0.1201610000 2 H4_1 H 0.6283470684 0.9150443820 -0.3943780703 H 0.1201610000 0 H6_1 H 0.7498362866 0.6949071944 -0.5550575099 H 0.1201610000 0 H5_1 H 0.7069309884 0.6692681501 -0.4649948414 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_227 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.8327500415 _cell_length_b 3.8779965362 _cell_length_c 30.0333519422 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.5442751328 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6774316890 0.2171556350 0.8237148953 S2 -0.0456008000 3 C8_0 C -0.6966616271 0.3031325027 0.7718394536 C3 0.4517458000 2 C11_0 C -0.5974803200 0.3757738196 0.8052540769 C3 0.0995224000 2 N0_0 N -0.7549194430 0.2382175946 0.7595391713 N -0.5066723000 2 C9_0 C -0.6424081266 0.4546085884 0.7415029001 C3 -0.4854364000 2 C1_0 C -0.5509672190 0.3843127786 0.8361997463 C4 -0.1639421000 3 C10_0 C -0.5866471335 0.4917917758 0.7611219979 C3 -0.1193350000 2 C2_0 C -0.8131520943 0.0918927940 0.7825804046 C3 0.4659746000 2 H0_0 H -0.7572738634 0.3100862030 0.7266412140 H 0.3325750000 0 C0_0 C -0.6446958438 0.5659544871 0.6973387675 C2 0.5043514000 1 H1_0 H -0.5048056347 0.5095287053 0.8184255053 H 0.0677642000 0 H2_0 H -0.5392758703 0.1249566471 0.8466904248 H 0.0677642000 0 H3_0 H -0.5721265922 0.5296856352 0.8675776049 H 0.0677642000 0 H8_0 H -0.5403355493 0.6073296084 0.7430260573 H 0.1201610000 0 C3_0 C -0.8671952473 0.0596345082 0.7606026674 C3 -0.3694294000 2 C7_0 C -0.8238371366 -0.0314909011 0.8279900211 C3 -0.1393062000 2 N2_0 N -0.6476220552 0.6622528598 0.6608930075 N -0.4826460000 1 N1_0 N -0.8648268992 0.1931157583 0.7156589673 N 0.6580224000 2 C4_0 C -0.9266957585 -0.0967516254 0.7833122736 C3 -0.0094750000 2 C6_0 C -0.8828664481 -0.1845955433 0.8497244148 C3 -0.1201610000 2 H7_0 H -0.7854952510 -0.0058456030 0.8469141000 H 0.1201610000 0 O0_0 O -0.9150663844 0.1757068640 0.6998581249 O1 -0.3770620000 2 O1_0 O -0.8120966872 0.3312077286 0.6929727248 O1 -0.3770620000 2 C5_0 C -0.9346847596 -0.2211663530 0.8273427553 C3 -0.1201610000 2 H4_0 H -0.9662173446 -0.1169264848 0.7653480698 H 0.1201610000 0 H6_0 H -0.8887191467 -0.2781923897 0.8846723213 H 0.1201610000 0 H5_0 H -0.9807683440 -0.3459717121 0.8441755113 H 0.1201610000 0 N2_1 N -0.6456900648 -0.0679895539 0.9169390178 N -0.4826460000 1 C0_1 C -0.6425353234 0.0648137859 0.9514247321 C2 0.5043514000 1 C9_1 C -0.6401218679 0.2148822735 0.9936271323 C3 -0.4854364000 2 C8_1 C -0.6958675777 0.3527514365 1.0239069066 C3 0.4517458000 2 C10_1 C -0.5825957545 0.2335083061 1.0115350804 C3 -0.1193350000 2 S0_1 S -0.6761385337 0.4889319347 1.0738219574 S2 -0.0456008000 3 N0_1 N -0.7557657621 0.3744811760 1.0126757990 N -0.5066723000 2 C11_1 C -0.5936326798 0.3730981571 1.0544753499 C3 0.0995224000 2 H8_1 H -0.5344776192 0.1470733013 0.9924632423 H 0.1201610000 0 C2_1 C -0.8150340731 0.5092606165 1.0350917068 C3 0.4659746000 2 H0_1 H -0.7578478145 0.2857478244 0.9803754717 H 0.3325750000 0 C1_1 C -0.5452154131 0.4245459004 1.0834433728 C4 -0.1639421000 3 C3_1 C -0.8688442433 0.5172028249 1.0126972403 C3 -0.3694294000 2 C7_1 C -0.8270604318 0.6458377669 1.0799048798 C3 -0.1393062000 2 H1_1 H -0.4966828348 0.3267361125 1.0654043474 H 0.0677642000 0 H2_1 H -0.5399955242 0.6977092581 1.0915086631 H 0.0677642000 0 H3_1 H -0.5608011427 0.2886314414 1.1162656166 H 0.0677642000 0 N1_1 N -0.8641950415 0.3759516489 0.9678845435 N 0.6580224000 2 C4_1 C -0.9299519227 0.6597603298 1.0347584321 C3 -0.0094750000 2 C6_1 C -0.8878007815 0.7839977381 1.1010690192 C3 -0.1201610000 2 H7_1 H -0.7884543660 0.6416301378 1.0988129487 H 0.1201610000 0 O0_1 O -0.9134339147 0.3860650148 0.9508573468 O1 -0.3770620000 2 O1_1 O -0.8105571713 0.2393466928 0.9463747116 O1 -0.3770620000 2 C5_1 C -0.9398079949 0.7916150186 1.0785276648 C3 -0.1201610000 2 H4_1 H -0.9694830314 0.6622798707 1.0167427237 H 0.1201610000 0 H6_1 H -0.8945751002 0.8892711935 1.1355096055 H 0.1201610000 0 H5_1 H -0.9876192779 0.8998149271 1.0950305846 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_228 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.5497768901 _cell_length_b 3.8772475997 _cell_length_c 30.7311384187 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.2440631431 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3378393829 0.4562571903 -0.6973336938 S2 -0.0456008000 3 C8_0 C 0.3476118594 0.5185987749 -0.6457470357 C3 0.4517458000 2 C11_0 C 0.2980459162 0.6380849908 -0.6808793701 C3 0.0995224000 2 N0_0 N 0.3764656187 0.4211560770 -0.6323383580 N -0.5066723000 2 C9_0 C 0.3207408052 0.6809094122 -0.6169386876 C3 -0.4854364000 2 C1_0 C 0.2748159482 0.6672856809 -0.7125572791 C4 -0.1639421000 3 C10_0 C 0.2928822737 0.7462008881 -0.6376338460 C3 -0.1193350000 2 C2_0 C 0.4051794550 0.2591231692 -0.6541533955 C3 0.4659746000 2 H0_0 H 0.3772180599 0.4633896515 -0.5991741836 H 0.3325750000 0 C0_0 C 0.3219602019 0.7732158267 -0.5729779217 C2 0.5043514000 1 H1_0 H 0.2678045788 0.4134266030 -0.7236845543 H 0.0677642000 0 H2_0 H 0.2865484869 0.8125954201 -0.7423884704 H 0.0677642000 0 H3_0 H 0.2517186315 0.8012800448 -0.6963256544 H 0.0677642000 0 H8_0 H 0.2700411174 0.8761215971 -0.6208680214 H 0.1201610000 0 C3_0 C 0.4306832136 0.1624875819 -0.6302070408 C3 -0.3694294000 2 C7_0 C 0.4114941835 0.1789773947 -0.6999581932 C3 -0.1393062000 2 N2_0 N 0.3233911561 0.8527843245 -0.5366194466 N -0.4826460000 1 N1_0 N 0.4280024116 0.2344840258 -0.5838438090 N 0.6580224000 2 C4_0 C 0.4601544731 -0.0067805808 -0.6518604687 C3 -0.0094750000 2 C6_0 C 0.4408083132 0.0145663908 -0.7206684975 C3 -0.1201610000 2 H7_0 H 0.3934227114 0.2509439256 -0.7200792228 H 0.1201610000 0 O0_0 O 0.4028763381 0.4024906652 -0.5628971489 O1 -0.3770620000 2 O1_0 O 0.4507202203 0.1328659861 -0.5649679269 O1 -0.3770620000 2 C5_0 C 0.4654180537 -0.0802703156 -0.6966507218 C3 -0.1201610000 2 H4_0 H 0.4785984642 -0.0783448964 -0.6322900124 H 0.1201610000 0 H6_0 H 0.4443771432 -0.0431599655 -0.7560154340 H 0.1201610000 0 H5_0 H 0.4883132966 -0.2137247491 -0.7125349912 H 0.1201610000 0 N2_1 N 0.3247166089 0.1567998724 -0.7934841156 N -0.4826460000 1 C0_1 C 0.3232091024 0.0235239777 -0.8272647773 C2 0.5043514000 1 C9_1 C 0.3218314431 -0.1298573726 -0.8683628680 C3 -0.4854364000 2 C8_1 C 0.3502493671 -0.2697302290 -0.8967061290 C3 0.4517458000 2 C10_1 C 0.2922457959 -0.1524318402 -0.8866513706 C3 -0.1193350000 2 S0_1 S 0.3398413447 -0.4137584517 -0.9453991332 S2 -0.0456008000 3 N0_1 N 0.3809795906 -0.2931100191 -0.8847501057 N -0.5066723000 2 C11_1 C 0.2977894955 -0.2987768772 -0.9280235150 C3 0.0995224000 2 H8_1 H 0.2677442976 -0.0585408839 -0.8696403956 H 0.1201610000 0 C2_1 C 0.4112953231 -0.4195454521 -0.9071000473 C3 0.4659746000 2 H0_1 H 0.3819603343 -0.2244782024 -0.8524420123 H 0.3325750000 0 C1_1 C 0.2733320161 -0.3550211661 -0.9575717382 C4 -0.1639421000 3 C3_1 C 0.4386484415 -0.4656654138 -0.8844689785 C3 -0.3694294000 2 C7_1 C 0.4173666177 -0.5113258803 -0.9525083852 C3 -0.1393062000 2 H1_1 H 0.2820574011 -0.2291690998 -0.9898888934 H 0.0677642000 0 H2_1 H 0.2699933689 -0.6299391520 -0.9641615885 H 0.0677642000 0 H3_1 H 0.2487576746 -0.2461462486 -0.9419965004 H 0.0677642000 0 N1_1 N 0.4364564765 -0.3716293503 -0.8387917619 N 0.6580224000 2 C4_1 C 0.4694923395 -0.6043198665 -0.9067900562 C3 -0.0094750000 2 C6_1 C 0.4479455405 -0.6478487883 -0.9737795479 C3 -0.1201610000 2 H7_1 H 0.3983340295 -0.4661696707 -0.9721929751 H 0.1201610000 0 O0_1 O 0.4604900410 -0.4389356651 -0.8204450301 O1 -0.3770620000 2 O1_1 O 0.4102623223 -0.2190628131 -0.8180152001 O1 -0.3770620000 2 C5_1 C 0.4742694456 -0.6974167359 -0.9509541230 C3 -0.1201610000 2 H4_1 H 0.4894847146 -0.6333313341 -0.8882945340 H 0.1201610000 0 H6_1 H 0.4512616838 -0.7135748198 -1.0088500317 H 0.1201610000 0 H5_1 H 0.4984254553 -0.8021468140 -0.9676057946 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_229 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 14.6464065178 _cell_length_b 3.8736462955 _cell_length_c 21.0186080278 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.4724382603 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4390685174 0.3712285464 0.8255979210 S2 -0.0456008000 3 C8_0 C -0.5517254027 0.5130216961 0.8041897979 C3 0.4517458000 2 C11_0 C -0.4345228526 0.4922436434 0.9057094496 C3 0.0995224000 2 N0_0 N -0.6060724952 0.4976503550 0.7446090422 N -0.5066723000 2 C9_0 C -0.5838398922 0.6551430943 0.8579022455 C3 -0.4854364000 2 C1_0 C -0.3493984928 0.4351265951 0.9540517622 C4 -0.1639421000 3 C10_0 C -0.5162861018 0.6384503683 0.9150688084 C3 -0.1193350000 2 C2_0 C -0.5901472318 0.3771165302 0.6861664573 C3 0.4659746000 2 H0_0 H -0.6726924437 0.5963192790 0.7410422615 H 0.3325750000 0 C0_0 C -0.6718880365 0.8066117344 0.8538131906 C2 0.5043514000 1 H1_0 H -0.3347993882 0.1592877623 0.9623811994 H 0.0677642000 0 H2_0 H -0.3579104321 0.5549007285 1.0000641661 H 0.0677642000 0 H3_0 H -0.2887015085 0.5499645024 0.9377828359 H 0.0677642000 0 H8_0 H -0.5281085353 0.7366434766 0.9614842223 H 0.1201610000 0 C3_0 C -0.6615333040 0.4032385622 0.6306498907 C3 -0.3694294000 2 C7_0 C -0.5057298458 0.2252642384 0.6766087669 C3 -0.1393062000 2 N2_0 N -0.7448667669 0.9372117101 0.8492518094 N -0.4826460000 1 N1_0 N -0.7497295612 0.5599662516 0.6329764316 N 0.6580224000 2 C4_0 C -0.6466925498 0.2821590776 0.5701802394 C3 -0.0094750000 2 C6_0 C -0.4926213310 0.1060883062 0.6166826471 C3 -0.1201610000 2 H7_0 H -0.4489633591 0.1998594855 0.7167513659 H 0.1201610000 0 O0_0 O -0.8074363647 0.5830739097 0.5824815188 O1 -0.3770620000 2 O1_0 O -0.7674587395 0.6760867628 0.6860465385 O1 -0.3770620000 2 C5_0 C -0.5633212730 0.1335883239 0.5628660847 C3 -0.1201610000 2 H4_0 H -0.7023365106 0.3090100460 0.5293535339 H 0.1201610000 0 H6_0 H -0.4266223687 -0.0131065843 0.6118607693 H 0.1201610000 0 H5_0 H -0.5534483160 0.0384785280 0.5157210384 H 0.1201610000 0 N2_1 N -0.2432364622 -0.0475679141 0.8593818635 N -0.4826460000 1 C0_1 C -0.1717309595 0.0902877823 0.8609914306 C2 0.5043514000 1 C9_1 C -0.0846163466 0.2457353108 0.8617318058 C3 -0.4854364000 2 C8_1 C -0.0557783492 0.3653925733 0.8056158439 C3 0.4517458000 2 C10_1 C -0.0143029716 0.2774770678 0.9171445013 C3 -0.1193350000 2 S0_1 S 0.0573414003 0.5108094577 0.8220591854 S2 -0.0456008000 3 N0_1 N -0.1136858797 0.3921072730 0.7470034026 N -0.5066723000 2 C11_1 C 0.0666195336 0.4135493309 0.9034780372 C3 0.0995224000 2 H8_1 H -0.0230099798 0.1929473144 0.9651219850 H 0.1201610000 0 C2_1 C -0.0950785042 0.3208611682 0.6864365049 C3 0.4659746000 2 H0_1 H -0.1815328828 0.4657398147 0.7466039659 H 0.3325750000 0 C1_1 C 0.1545827313 0.4719519940 0.9489776677 C4 -0.1639421000 3 C3_1 C -0.1626957111 0.3871090752 0.6303537815 C3 -0.3694294000 2 C7_1 C -0.0102333378 0.1741662509 0.6765095724 C3 -0.1393062000 2 H1_1 H 0.2129326866 0.3464525195 0.9314581637 H 0.0677642000 0 H2_1 H 0.1485588838 0.3652470880 0.9964998088 H 0.0677642000 0 H3_1 H 0.1712850179 0.7476399551 0.9546005669 H 0.0677642000 0 N1_1 N -0.2503810066 0.5442975525 0.6341264844 N 0.6580224000 2 C4_1 C -0.1446780264 0.3032310899 0.5685251909 C3 -0.0094750000 2 C6_1 C 0.0061666340 0.0931285004 0.6153137127 C3 -0.1201610000 2 H7_1 H 0.0426098260 0.1173529938 0.7179946497 H 0.1201610000 0 O0_1 O -0.3022897669 0.6288211410 0.5833524832 O1 -0.3770620000 2 O1_1 O -0.2734183809 0.5983187936 0.6887685044 O1 -0.3770620000 2 C5_1 C -0.0614215708 0.1560380569 0.5607537341 C3 -0.1201610000 2 H4_1 H -0.1981250971 0.3533606909 0.5272156182 H 0.1201610000 0 H6_1 H 0.0717662333 -0.0275423330 0.6100068490 H 0.1201610000 0 H5_1 H -0.0494526320 0.0857724864 0.5126739864 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_230 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8991369435 _cell_length_b 13.7084928236 _cell_length_c 21.9665760657 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.6312436616 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7438613443 0.2927438962 -0.1420035869 S2 -0.0456008000 3 C8_0 C -0.8927011386 0.1745957719 -0.1521982940 C3 0.4517458000 2 C11_0 C -0.7404295235 0.2851253593 -0.0632291072 C3 0.0995224000 2 N0_0 N -0.9320249560 0.1280879681 -0.2081733894 N -0.5066723000 2 C9_0 C -0.9333993471 0.1308234102 -0.0957828843 C3 -0.4854364000 2 C1_0 C -0.6370481739 0.3718857693 -0.0250411689 C4 -0.1639421000 3 C10_0 C -0.8442665422 0.1947083861 -0.0454293703 C3 -0.1193350000 2 C2_0 C -1.0395528206 0.1679353286 -0.2638094976 C3 0.4659746000 2 H0_0 H -0.8477724483 0.0572603064 -0.2114532865 H 0.3325750000 0 C0_0 C -1.0610798750 0.0350789231 -0.0900852666 C2 0.5043514000 1 H1_0 H -0.6672941572 0.3563817572 0.0231594428 H 0.0677642000 0 H2_0 H -0.7932554766 0.4361550818 -0.0388339403 H 0.0677642000 0 H3_0 H -0.3678416968 0.3919843555 -0.0296478654 H 0.0677642000 0 H8_0 H -0.8608509794 0.1725729350 0.0018754296 H 0.1201610000 0 C3_0 C -0.9956531217 0.1178189469 -0.3197448075 C3 -0.3694294000 2 C7_0 C -1.2015157610 0.2601346738 -0.2686085177 C3 -0.1393062000 2 N2_0 N -1.1726853896 -0.0436682067 -0.0857480341 N -0.4826460000 1 N1_0 N -0.8176025947 0.0268551253 -0.3215922342 N 0.6580224000 2 C4_0 C -1.1142054794 0.1591097638 -0.3762583180 C3 -0.0094750000 2 C6_0 C -1.3138038092 0.2996066774 -0.3245576283 C3 -0.1201610000 2 H7_0 H -1.2430869998 0.3007446017 -0.2273351438 H 0.1201610000 0 O0_0 O -0.7299913418 -0.0171160377 -0.2720429661 O1 -0.3770620000 2 O1_0 O -0.7461792619 -0.0067808257 -0.3718885557 O1 -0.3770620000 2 C5_0 C -1.2713792849 0.2491940062 -0.3791334613 C3 -0.1201610000 2 H4_0 H -1.0775051031 0.1169386188 -0.4170625126 H 0.1201610000 0 H6_0 H -1.4435016087 0.3699941419 -0.3264312305 H 0.1201610000 0 H5_0 H -1.3613934110 0.2817565950 -0.4226771311 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_231 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2936956720 _cell_length_b 8.2177246943 _cell_length_c 18.8383960768 _cell_angle_alpha 82.9785830620 _cell_angle_beta 98.0556587328 _cell_angle_gamma 71.8262117812 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2716870209 0.0562864504 0.0932919610 S2 -0.0456008000 3 C8_0 C 0.4036264351 0.1539209808 0.0551359627 C3 0.4517458000 2 C11_0 C 0.4388277801 -0.0757660880 0.1628757072 C3 0.0995224000 2 N0_0 N 0.3582901995 0.2793841837 -0.0059241670 N -0.5066723000 2 C9_0 C 0.5728761380 0.0841387173 0.0958141907 C3 -0.4854364000 2 C1_0 C 0.4073955244 -0.2009223906 0.2189327910 C4 -0.1639421000 3 C10_0 C 0.5897100175 -0.0451655803 0.1569009963 C3 -0.1193350000 2 C2_0 C 0.2074755465 0.3552652632 -0.0557708997 C3 0.4659746000 2 H0_0 H 0.4549078485 0.3246927046 -0.0202187049 H 0.3325750000 0 C0_0 C 0.7105463283 0.1332704928 0.0758016789 C2 0.5043514000 1 H1_0 H 0.5287785311 -0.2753892704 0.2566163275 H 0.0677642000 0 H2_0 H 0.3568034652 -0.2943031628 0.1946019693 H 0.0677642000 0 H3_0 H 0.3150278267 -0.1352738320 0.2513697719 H 0.0677642000 0 H8_0 H 0.7105577943 -0.1132690735 0.1949925590 H 0.1201610000 0 C3_0 C 0.2025307042 0.4704353342 -0.1204710532 C3 -0.3694294000 2 C7_0 C 0.0517036864 0.3261076089 -0.0472418767 C3 -0.1393062000 2 N2_0 N 0.8236636450 0.1748832182 0.0578459556 N -0.4826460000 1 N1_0 N 0.3514232687 0.5099739386 -0.1363371057 N 0.6580224000 2 C4_0 C 0.0483365335 0.5509836847 -0.1717567660 C3 -0.0094750000 2 C6_0 C -0.0987916080 0.4072239565 -0.0982102143 C3 -0.1201610000 2 H7_0 H 0.0443759823 0.2425723517 0.0007586551 H 0.1201610000 0 O0_0 O 0.4892825736 0.4553854022 -0.0884966204 O1 -0.3770620000 2 O1_0 O 0.3440230755 0.5974596869 -0.1963460570 O1 -0.3770620000 2 C5_0 C -0.1020814369 0.5210228507 -0.1609857886 C3 -0.1201610000 2 H4_0 H 0.0518397986 0.6380572771 -0.2194558080 H 0.1201610000 0 H6_0 H -0.2169627939 0.3846864059 -0.0881533744 H 0.1201610000 0 H5_0 H -0.2219233055 0.5864448976 -0.2002263659 H 0.1201610000 0 H1_1 H 0.0144739791 -0.0480712406 0.2343884021 H 0.0677642000 0 C1_1 C -0.0294300441 0.0062280932 0.2815080131 C4 -0.1639421000 3 C11_1 C -0.0674034234 -0.1284394087 0.3304742713 C3 0.0995224000 2 H2_1 H -0.1447309225 0.1222398533 0.2613155278 H 0.0677642000 0 H3_1 H 0.0706428456 0.0505070743 0.3091861335 H 0.0677642000 0 S0_1 S -0.1379633766 -0.0863966727 0.4113119889 S2 -0.0456008000 3 C10_1 C -0.0625348769 -0.2912606240 0.3191260497 C3 -0.1193350000 2 C8_1 C -0.1675474091 -0.2853278064 0.4289143736 C3 0.4517458000 2 C9_1 C -0.1201530093 -0.3824913041 0.3741673644 C3 -0.4854364000 2 H8_1 H -0.0201822615 -0.3454520125 0.2723012670 H 0.1201610000 0 N0_1 N -0.2288199182 -0.3480862878 0.4863686200 N -0.5066723000 2 C0_1 C -0.1299033648 -0.5508924747 0.3755726668 C2 0.5043514000 1 C2_1 C -0.2937937773 -0.2761641566 0.5425252569 C3 0.4659746000 2 H0_1 H -0.2381698298 -0.4714343639 0.4870661869 H 0.3325750000 0 N2_1 N -0.1371026937 -0.6917172356 0.3791710740 N -0.4826460000 1 C3_1 C -0.3605898775 -0.3729613514 0.5925156674 C3 -0.3694294000 2 C7_1 C -0.3002598556 -0.1081617197 0.5547738332 C3 -0.1393062000 2 N1_1 N -0.3678203774 -0.5420762666 0.5849007606 N 0.6580224000 2 C4_1 C -0.4260004776 -0.3031931956 0.6512854767 C3 -0.0094750000 2 C6_1 C -0.3660296835 -0.0414131834 0.6126318122 C3 -0.1201610000 2 H7_1 H -0.2531664734 -0.0280448969 0.5183340879 H 0.1201610000 0 O0_1 O -0.3062007299 -0.6151751243 0.5344171904 O1 -0.3770620000 2 O1_1 O -0.4352705537 -0.6152826829 0.6281146603 O1 -0.3770620000 2 C5_1 C -0.4276631111 -0.1394690785 0.6619571776 C3 -0.1201610000 2 H4_1 H -0.4782706493 -0.3801576108 0.6867785702 H 0.1201610000 0 H6_1 H -0.3720701999 0.0906885608 0.6185978781 H 0.1201610000 0 H5_1 H -0.4795090431 -0.0864006421 0.7074427417 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_232 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0164470294 _cell_length_b 16.4787260588 _cell_length_c 8.2863924084 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.8311800482 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8228218472 0.8218991963 -0.6433736745 S2 -0.0456008000 3 C8_0 C -0.8435838177 0.9250857025 -0.6677643078 C3 0.4517458000 2 C11_0 C -0.6540431985 0.8342159505 -0.5825045928 C3 0.0995224000 2 N0_0 N -0.9586540399 0.9642025498 -0.7155582533 N -0.5066723000 2 C9_0 C -0.7236936452 0.9674021065 -0.6266389356 C3 -0.4854364000 2 C1_0 C -0.5640636720 0.7637632797 -0.5481200033 C4 -0.1639421000 3 C10_0 C -0.6178641400 0.9145558535 -0.5787339143 C3 -0.1193350000 2 C2_0 C -1.0725599159 0.9368644079 -0.7821127785 C3 0.4659746000 2 H0_0 H -0.9565885471 1.0272361211 -0.7136771092 H 0.3325750000 0 C0_0 C -0.7109600882 1.0525469489 -0.6325562821 C2 0.5043514000 1 H1_0 H -0.5164738458 0.7268051059 -0.6612360896 H 0.0677642000 0 H2_0 H -0.6353912604 0.7235211065 -0.4517531091 H 0.0677642000 0 H3_0 H -0.4680108462 0.7868009683 -0.5039956456 H 0.0677642000 0 H8_0 H -0.5158920849 0.9353415441 -0.5454986480 H 0.1201610000 0 C3_0 C -1.1695144070 0.9941638730 -0.8349472041 C3 -0.3694294000 2 C7_0 C -1.1001681911 0.8538479450 -0.8050748585 C3 -0.1393062000 2 N2_0 N -0.7008393968 1.1234812205 -0.6362284849 N -0.4826460000 1 N1_0 N -1.1519110661 1.0805504039 -0.8231872042 N 0.6580224000 2 C4_0 C -1.2853060810 0.9676808139 -0.9064166935 C3 -0.0094750000 2 C6_0 C -1.2140466380 0.8291083267 -0.8771055098 C3 -0.1201610000 2 H7_0 H -1.0303258417 0.8076512719 -0.7674206130 H 0.1201610000 0 O0_0 O -1.0490676346 1.1084194661 -0.7610023313 O1 -0.3770620000 2 O1_0 O -1.2376955193 1.1264520465 -0.8761695955 O1 -0.3770620000 2 C5_0 C -1.3077573819 0.8860500260 -0.9281294204 C3 -0.1201610000 2 H4_0 H -1.3549882503 1.0138804462 -0.9443045392 H 0.1201610000 0 H6_0 H -1.2305062054 0.7643006922 -0.8926371407 H 0.1201610000 0 H5_0 H -1.3964815806 0.8662961337 -0.9853361304 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_233 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2484933188 _cell_length_b 3.9333459218 _cell_length_c 41.7067116531 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.8331802252 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6096222439 0.1907279683 0.1617996513 S2 -0.0456008000 3 C8_0 C -0.3831041106 0.0390594389 0.1518944349 C3 0.4517458000 2 C11_0 C -0.6298530431 0.0653346988 0.2022388060 C3 0.0995224000 2 N0_0 N -0.2664815581 0.0559914224 0.1222685717 N -0.5066723000 2 C9_0 C -0.3273771764 -0.1110685751 0.1792171045 C3 -0.4854364000 2 C1_0 C -0.8042130312 0.1335965505 0.2261567892 C4 -0.1639421000 3 C10_0 C -0.4695224516 -0.0915555365 0.2075729533 C3 -0.1193350000 2 C2_0 C -0.2899424602 0.1865204303 0.0928030309 C3 0.4659746000 2 H0_0 H -0.1334125556 -0.0469438256 0.1209425938 H 0.3325750000 0 C0_0 C -0.1528377822 -0.2723678584 0.1777400189 C2 0.5043514000 1 H1_0 H -0.9284500756 0.0382598088 0.2173574811 H 0.0677642000 0 H2_0 H -0.8255025095 0.4071148011 0.2306576850 H 0.0677642000 0 H3_0 H -0.7957878909 0.0080390002 0.2493692645 H 0.0677642000 0 H8_0 H -0.4530077272 -0.1948515586 0.2310869584 H 0.1201610000 0 C3_0 C -0.1404496533 0.1628736963 0.0652900768 C3 -0.3694294000 2 C7_0 C -0.4564807997 0.3470702555 0.0875090365 C3 -0.1393062000 2 N2_0 N -0.0082723907 -0.4111588073 0.1759111292 N -0.4826460000 1 N1_0 N 0.0348591792 -0.0004097823 0.0667868032 N 0.6580224000 2 C4_0 C -0.1621871085 0.2934340561 0.0348256420 C3 -0.0094750000 2 C6_0 C -0.4739405809 0.4777571455 0.0573425538 C3 -0.1201610000 2 H7_0 H -0.5751163028 0.3716854370 0.1073467572 H 0.1201610000 0 O0_0 O 0.0635349528 -0.1245652296 0.0935470922 O1 -0.3770620000 2 O1_0 O 0.1560374052 -0.0209938423 0.0415790468 O1 -0.3770620000 2 C5_0 C -0.3262719541 0.4516492357 0.0306615759 C3 -0.1201610000 2 H4_0 H -0.0460183674 0.2631449483 0.0146893819 H 0.1201610000 0 H6_0 H -0.6041568234 0.6045848784 0.0546671395 H 0.1201610000 0 H5_0 H -0.3392569062 0.5555158348 0.0069667073 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_234 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.7784542834 _cell_length_b 16.5316981645 _cell_length_c 18.4835856325 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5256529560 0.1801960973 0.0999714530 S2 -0.0456008000 3 C8_0 C 0.5910342752 0.1012401282 0.1597943255 C3 0.4517458000 2 C11_0 C 0.6960456333 0.2517142633 0.1598073408 C3 0.0995224000 2 N0_0 N 0.5262936937 0.0205598278 0.1488959865 N -0.5066723000 2 C9_0 C 0.7437073347 0.1305845984 0.2238546858 C3 -0.4854364000 2 C1_0 C 0.7088634401 0.3387774962 0.1391126929 C4 -0.1639421000 3 C10_0 C 0.8016723285 0.2158607003 0.2228415165 C3 -0.1193350000 2 C2_0 C 0.3944503417 -0.0208359100 0.0907153381 C3 0.4659746000 2 H0_0 H 0.6181540208 -0.0187590056 0.1885027006 H 0.3325750000 0 C0_0 C 0.8383516945 0.0772059515 0.2800491918 C2 0.5043514000 1 H1_0 H 0.8450442863 0.3481800158 0.0871618509 H 0.0677642000 0 H2_0 H 0.8505620453 0.3732953517 0.1806190384 H 0.0677642000 0 H3_0 H 0.4429666302 0.3652138948 0.1345773891 H 0.0677642000 0 H8_0 H 0.9255590554 0.2485022897 0.2672099203 H 0.1201610000 0 C3_0 C 0.4250107445 -0.1072045662 0.0872809815 C3 -0.3694294000 2 C7_0 C 0.2281723609 0.0177466038 0.0316322792 C3 -0.1393062000 2 N2_0 N 0.9149442458 0.0288921861 0.3236945938 N -0.4826460000 1 N1_0 N 0.6012793220 -0.1532704638 0.1419677976 N 0.6580224000 2 C4_0 C 0.2981432432 -0.1500661373 0.0268752206 C3 -0.0094750000 2 C6_0 C 0.1046028865 -0.0256298327 -0.0271449057 C3 -0.1201610000 2 H7_0 H 0.1875214664 0.0828590821 0.0332082195 H 0.1201610000 0 O0_0 O 0.6999240226 -0.1185885511 0.1999039559 O1 -0.3770620000 2 O1_0 O 0.6609961649 -0.2266259499 0.1315817440 O1 -0.3770620000 2 C5_0 C 0.1401601487 -0.1101512900 -0.0301140094 C3 -0.1201610000 2 H4_0 H 0.3284894495 -0.2154333551 0.0268768293 H 0.1201610000 0 H6_0 H -0.0254654793 0.0054820579 -0.0717423144 H 0.1201610000 0 H5_0 H 0.0447720578 -0.1437425866 -0.0767784848 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_235 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5257783751 _cell_length_b 13.1636235446 _cell_length_c 21.0259732358 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.9202294415 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3899004484 0.5965057649 -0.8720256143 S2 -0.0456008000 3 C8_0 C -0.5824463073 0.6343801281 -0.8887013621 C3 0.4517458000 2 C11_0 C -0.3467337531 0.6013505208 -0.9515741197 C3 0.0995224000 2 N0_0 N -0.6968052101 0.6427643354 -0.8460687465 N -0.5066723000 2 C9_0 C -0.6099496287 0.6513943678 -0.9544494006 C3 -0.4854364000 2 C1_0 C -0.1866743084 0.5765285604 -0.9714386218 C4 -0.1639421000 3 C10_0 C -0.4754386577 0.6313588295 -0.9892765257 C3 -0.1193350000 2 C2_0 C -0.6882219216 0.6437678790 -0.7807787360 C3 0.4659746000 2 H0_0 H -0.8117793280 0.6509421816 -0.8646263553 H 0.3325750000 0 C0_0 C -0.7529091327 0.6867740947 -0.9837615684 C2 0.5043514000 1 H1_0 H -0.1380750532 0.5076321233 -0.9482425466 H 0.0677642000 0 H2_0 H -0.1031413909 0.6385554418 -0.9604156616 H 0.0677642000 0 H3_0 H -0.1939962073 0.5645582849 -1.0231735094 H 0.0677642000 0 H8_0 H -0.4748862600 0.6391928073 -1.0407599722 H 0.1201610000 0 C3_0 C -0.8290563941 0.6454295060 -0.7470466320 C3 -0.3694294000 2 C7_0 C -0.5441642711 0.6439026289 -0.7432061185 C3 -0.1393062000 2 N2_0 N -0.8695566339 0.7167487390 -1.0099933863 N -0.4826460000 1 N1_0 N -0.9836426571 0.6490699633 -0.7786713881 N 0.6580224000 2 C4_0 C -0.8214624577 0.6463191613 -0.6801331049 C3 -0.0094750000 2 C6_0 C -0.5397421212 0.6458911076 -0.6773387391 C3 -0.1201610000 2 H7_0 H -0.4333805506 0.6452365759 -0.7659748778 H 0.1201610000 0 O0_0 O -1.1007981676 0.6489718587 -0.7464003806 O1 -0.3770620000 2 O1_0 O -0.9977856135 0.6533031931 -0.8390850821 O1 -0.3770620000 2 C5_0 C -0.6786604697 0.6467132711 -0.6450716390 C3 -0.1201610000 2 H4_0 H -0.9318454931 0.6484208447 -0.6572864831 H 0.1201610000 0 H6_0 H -0.4255915162 0.6477681300 -0.6507415666 H 0.1201610000 0 H5_0 H -0.6757774262 0.6494725597 -0.5932422115 H 0.1201610000 0 H5_1 H -0.2140669579 0.3910838192 -0.8622522875 H 0.1201610000 0 C5_1 C -0.1181802689 0.3923297436 -0.8253325896 C3 -0.1201610000 2 C4_1 C 0.0355342415 0.3836570843 -0.8412630530 C3 -0.0094750000 2 C6_1 C -0.1496599937 0.4011351041 -0.7608237019 C3 -0.1201610000 2 C3_1 C 0.1600165375 0.3836677891 -0.7937303313 C3 -0.3694294000 2 H4_1 H 0.0636031274 0.3759743927 -0.8907010542 H 0.1201610000 0 C7_1 C -0.0293656493 0.3990282304 -0.7132549681 C3 -0.1393062000 2 H6_1 H -0.2701917501 0.4088761745 -0.7473364542 H 0.1201610000 0 N1_1 N 0.3155566888 0.3759006368 -0.8148057660 N 0.6580224000 2 C2_1 C 0.1295004654 0.3897244901 -0.7274847305 C3 0.4659746000 2 H7_1 H -0.0612960186 0.4058372651 -0.6642743975 H 0.1201610000 0 O0_1 O 0.4329055591 0.3842723436 -0.7746896435 O1 -0.3770620000 2 O1_1 O 0.3335778867 0.3611514244 -0.8725805705 O1 -0.3770620000 2 N0_1 N 0.2513612985 0.3863107585 -0.6816792586 N -0.5066723000 2 C8_1 C 0.2550580850 0.3857670735 -0.6164597576 C3 0.4517458000 2 H0_1 H 0.3588868496 0.3863318572 -0.7019253777 H 0.3325750000 0 S0_1 S 0.0979784320 0.3747692196 -0.5693455496 S2 -0.0456008000 3 C9_1 C 0.3960399799 0.3922784593 -0.5778806703 C3 -0.4854364000 2 C11_1 C 0.2166579872 0.3812314962 -0.4988809979 C3 0.0995224000 2 C0_1 C 0.5438331696 0.3995341288 -0.6035223967 C2 0.5043514000 1 C10_1 C 0.3714643080 0.3899937376 -0.5114295502 C3 -0.1193350000 2 C1_1 C 0.1454516320 0.3755360845 -0.4360554261 C4 -0.1639421000 3 N2_1 N 0.6654021137 0.4055421443 -0.6261215185 N -0.4826460000 1 H8_1 H 0.4670918778 0.3953599981 -0.4746492627 H 0.1201610000 0 H1_1 H 0.1602571537 0.2991514445 -0.4152666356 H 0.0677642000 0 H2_1 H 0.2009656879 0.4314046169 -0.4028374952 H 0.0677642000 0 H3_1 H 0.0190162619 0.3912166283 -0.4411096406 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_236 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9793850556 _cell_length_b 11.9752613465 _cell_length_c 12.5104358020 _cell_angle_alpha 104.1867971725 _cell_angle_beta 84.5107339139 _cell_angle_gamma 86.6293480379 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9867769332 0.3462716085 0.5135635624 S2 -0.0456008000 3 C8_0 C 1.2234601271 0.2686664045 0.3921619947 C3 0.4517458000 2 C11_0 C 1.0091716144 0.2319481321 0.5757008831 C3 0.0995224000 2 N0_0 N 1.3171398968 0.3270976346 0.3132514833 N -0.5066723000 2 C9_0 C 1.3110744167 0.1560027691 0.3989025710 C3 -0.4854364000 2 C1_0 C 0.8586210800 0.2445026408 0.6922120167 C4 -0.1639421000 3 C10_0 C 1.1840751858 0.1370030762 0.5036101333 C3 -0.1193350000 2 C2_0 C 1.3605447383 0.2892523302 0.1995453117 C3 0.4659746000 2 H0_0 H 1.3814752418 0.4109781212 0.3395729603 H 0.3325750000 0 C0_0 C 1.5256967815 0.0726951758 0.3181529332 C2 0.5043514000 1 H1_0 H 0.5834257202 0.2659694651 0.7022472109 H 0.0677642000 0 H2_0 H 0.9674990368 0.3138379840 0.7502513467 H 0.0677642000 0 H3_0 H 0.9107919764 0.1631510173 0.7155131804 H 0.0677642000 0 H8_0 H 1.2305949160 0.0554025617 0.5253762004 H 0.1201610000 0 C3_0 C 1.5190560636 0.3583279197 0.1337923541 C3 -0.3694294000 2 C7_0 C 1.2464852312 0.1840402514 0.1425165895 C3 -0.1393062000 2 N2_0 N 1.7080440962 0.0026476947 0.2531821350 N -0.4826460000 1 N1_0 N 1.6466493923 0.4663767003 0.1824869408 N 0.6580224000 2 C4_0 C 1.5609256172 0.3213729682 0.0172714935 C3 -0.0094750000 2 C6_0 C 1.2897332536 0.1495574807 0.0277819607 C3 -0.1201610000 2 H7_0 H 1.1160485043 0.1308843895 0.1895184763 H 0.1201610000 0 O0_0 O 1.5933890061 0.5080451128 0.2870868645 O1 -0.3770620000 2 O1_0 O 1.8098539209 0.5176748408 0.1222341149 O1 -0.3770620000 2 C5_0 C 1.4478629267 0.2176318243 -0.0357664092 C3 -0.1201610000 2 H4_0 H 1.6843720513 0.3768285806 -0.0285474446 H 0.1201610000 0 H6_0 H 1.1960330471 0.0686514702 -0.0146454651 H 0.1201610000 0 H5_0 H 1.4767913318 0.1883906196 -0.1258091260 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_237 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.5238204654 _cell_length_b 3.9058303123 _cell_length_c 29.7987730741 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.8566858852 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8256736472 0.8385730658 0.1152532661 S2 -0.0456008000 3 C8_0 C -0.8058138823 0.7129687453 0.0547421489 C3 0.4517458000 2 C11_0 C -0.9065768217 0.6930235002 0.1373226253 C3 0.0995224000 2 N0_0 N -0.7468557627 0.7583532869 0.0132572732 N -0.5066723000 2 C9_0 C -0.8604511583 0.5562299544 0.0522913398 C3 -0.4854364000 2 C1_0 C -0.9541246776 0.7337583015 0.1909776047 C4 -0.1639421000 3 C10_0 C -0.9172535220 0.5492404634 0.0996365355 C3 -0.1193350000 2 C2_0 C -0.6883317829 0.9045570945 0.0068192004 C3 0.4659746000 2 H0_0 H -0.7446814098 0.6771119734 -0.0206117353 H 0.3325750000 0 C0_0 C -0.8572464425 0.4163508220 0.0077671722 C2 0.5043514000 1 H1_0 H -0.9340938427 0.6260859078 0.2154776083 H 0.0677642000 0 H2_0 H -1.0006126519 0.6017649254 0.1985138767 H 0.0677642000 0 H3_0 H -0.9652247022 1.0045356238 0.2011737763 H 0.0677642000 0 H8_0 H -0.9641620193 0.4358688586 0.1053495840 H 0.1201610000 0 C3_0 C -0.6349323829 0.9339727412 -0.0424803425 C3 -0.3694294000 2 C7_0 C -0.6768912855 1.0324750128 0.0467057140 C3 -0.1393062000 2 N2_0 N -0.8529732485 0.2964584129 -0.0295981772 N -0.4826460000 1 N1_0 N -0.6388206442 0.8067273964 -0.0863074674 N 0.6580224000 2 C4_0 C -0.5747698998 1.0851544049 -0.0498073420 C3 -0.0094750000 2 C6_0 C -0.6171123653 1.1802232880 0.0386264887 C3 -0.1201610000 2 H7_0 H -0.7151177595 1.0129269589 0.0849579197 H 0.1201610000 0 O0_0 O -0.6907539600 0.6533585599 -0.0819067261 O1 -0.3770620000 2 O1_0 O -0.5906981472 0.8456839277 -0.1280106603 O1 -0.3770620000 2 C5_0 C -0.5654811017 1.2065144976 -0.0098915160 C3 -0.1201610000 2 H4_0 H -0.5355189919 1.1041881484 -0.0875992944 H 0.1201610000 0 H6_0 H -0.6107730640 1.2774379528 0.0705257813 H 0.1201610000 0 H5_0 H -0.5181610902 1.3193712011 -0.0166300195 H 0.1201610000 0 N2_1 N -0.8510511854 1.2241736724 0.2209458331 N -0.4826460000 1 C0_1 C -0.8542475602 1.3571826559 0.2572082339 C2 0.5043514000 1 C9_1 C -0.8571066607 1.5099463915 0.3008925693 C3 -0.4854364000 2 C8_1 C -0.8020910429 1.6649031089 0.3029681036 C3 0.4517458000 2 C10_1 C -0.9142863871 1.5156911624 0.3480062025 C3 -0.1193350000 2 S0_1 S -0.8220335895 1.8012785005 0.3630834452 S2 -0.0456008000 3 N0_1 N -0.7428952443 1.7028010237 0.2614146233 N -0.5066723000 2 C11_1 C -0.9035093154 1.6646433434 0.3853184124 C3 0.0995224000 2 H8_1 H -0.9616708361 1.4078478803 0.3539329484 H 0.1201610000 0 C2_1 C -0.6841155816 1.8479615705 0.2546272916 C3 0.4659746000 2 H0_1 H -0.7409782087 1.6194044588 0.2277231397 H 0.3325750000 0 C1_1 C -0.9512726653 1.7113600613 0.4388117435 C4 -0.1639421000 3 C3_1 C -0.6304181830 1.8701339804 0.2053309612 C3 -0.3694294000 2 C7_1 C -0.6725323805 1.9791056300 0.2942688854 C3 -0.1393062000 2 H1_1 H -0.9986695659 1.5915362330 0.4458248062 H 0.0677642000 0 H2_1 H -0.9601354559 1.9830725913 0.4491106778 H 0.0677642000 0 H3_1 H -0.9325650851 1.5926266386 0.4634799571 H 0.0677642000 0 N1_1 N -0.6334167272 1.7241473807 0.1621777577 N 0.6580224000 2 C4_1 C -0.5706628068 2.0285075408 0.1975700851 C3 -0.0094750000 2 C6_1 C -0.6131151333 2.1328755656 0.2857518104 C3 -0.1201610000 2 H7_1 H -0.7100158169 1.9557490402 0.3327269590 H 0.1201610000 0 O0_1 O -0.6864811853 1.5833000113 0.1665998208 O1 -0.3770620000 2 O1_1 O -0.5833836704 1.7328118082 0.1210402348 O1 -0.3770620000 2 C5_1 C -0.5618666923 2.1621701887 0.2370972140 C3 -0.1201610000 2 H4_1 H -0.5314085908 2.0437861150 0.1597311525 H 0.1201610000 0 H6_1 H -0.6065983051 2.2304990220 0.3175531518 H 0.1201610000 0 H5_1 H -0.5154135852 2.2866862597 0.2302240370 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_238 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0951128480 _cell_length_b 8.1204565411 _cell_length_c 21.0606237236 _cell_angle_alpha 87.2951792008 _cell_angle_beta 97.7193037953 _cell_angle_gamma 117.6882094893 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4051846901 0.7084443989 0.0785694854 S2 -0.0456008000 3 C8_0 C 0.5866209204 0.8496963344 0.0355033504 C3 0.4517458000 2 C11_0 C 0.5147956004 0.8401892425 0.1486212643 C3 0.0995224000 2 N0_0 N 0.5986267309 0.8308107016 -0.0277002734 N -0.5066723000 2 C9_0 C 0.7267016664 0.9960592156 0.0749040782 C3 -0.4854364000 2 C1_0 C 0.4264260404 0.7830099877 0.2090276344 C4 -0.1639421000 3 C10_0 C 0.6828797802 0.9880159493 0.1387880037 C3 -0.1193350000 2 C2_0 C 0.4823390620 0.6998484878 -0.0735041520 C3 0.4659746000 2 H0_0 H 0.7162998336 0.9323133215 -0.0459903665 H 0.3325750000 0 C0_0 C 0.8912996756 1.1349046781 0.0528416141 C2 0.5043514000 1 H1_0 H 0.5173287611 0.8836516677 0.2473339113 H 0.0677642000 0 H2_0 H 0.4099538690 0.6453989705 0.2244371921 H 0.0677642000 0 H3_0 H 0.2868310659 0.7772800768 0.2039602993 H 0.0677642000 0 H8_0 H 0.7749206782 1.0891505042 0.1760646588 H 0.1201610000 0 C3_0 C 0.5294801141 0.7163213266 -0.1376642539 C3 -0.3694294000 2 C7_0 C 0.3130606278 0.5445089588 -0.0612274809 C3 -0.1393062000 2 N2_0 N 1.0276310135 1.2497015853 0.0339654435 N -0.4826460000 1 N1_0 N 0.6954768509 0.8678045139 -0.1570195506 N 0.6580224000 2 C4_0 C 0.4102060790 0.5834257639 -0.1853534979 C3 -0.0094750000 2 C6_0 C 0.1979089839 0.4150817535 -0.1087761378 C3 -0.1201610000 2 H7_0 H 0.2687269588 0.5205009471 -0.0137115754 H 0.1201610000 0 O0_0 O 0.8025421093 0.9978584676 -0.1172347750 O1 -0.3770620000 2 O1_0 O 0.7315947155 0.8708434543 -0.2130608080 O1 -0.3770620000 2 C5_0 C 0.2454678007 0.4337635686 -0.1713612011 C3 -0.1201610000 2 H4_0 H 0.4498282830 0.6032207634 -0.2335432583 H 0.1201610000 0 H6_0 H 0.0695333027 0.2968856523 -0.0967634150 H 0.1201610000 0 H5_0 H 0.1537364347 0.3320010687 -0.2086181527 H 0.1201610000 0 H1_1 H 0.0765790675 0.3223271640 0.2324384143 H 0.0677642000 0 C1_1 C 0.0198192981 0.3512357539 0.2726336842 C4 -0.1639421000 3 C11_1 C -0.0574981972 0.1819790376 0.3126957752 C3 0.0995224000 2 H2_1 H -0.0873222498 0.3939910821 0.2536992495 H 0.0677642000 0 H3_1 H 0.1349259412 0.4696099953 0.3003780748 H 0.0677642000 0 S0_1 S -0.1311908735 0.1882384841 0.3860669512 S2 -0.0456008000 3 C10_1 C -0.0735313697 0.0103725989 0.3013131668 C3 -0.1193350000 2 C8_1 C -0.1778501687 -0.0386020924 0.4030215194 C3 0.4517458000 2 C9_1 C -0.1440064024 -0.1180248847 0.3515780422 C3 -0.4854364000 2 H8_1 H -0.0285259718 -0.0218206974 0.2592390967 H 0.1201610000 0 N0_1 N -0.2366112342 -0.1326340142 0.4579870491 N -0.5066723000 2 C0_1 C -0.1727075579 -0.3026895709 0.3499705747 C2 0.5043514000 1 C2_1 C -0.2721438173 -0.0807310455 0.5134605279 C3 0.4659746000 2 H0_1 H -0.2530591784 -0.2671502792 0.4606084210 H 0.3325750000 0 N2_1 N -0.1969122237 -0.4562309801 0.3471189476 N -0.4826460000 1 C3_1 C -0.3261011694 -0.2089292669 0.5652976395 C3 -0.3694294000 2 C7_1 C -0.2596081099 0.0958021723 0.5232757011 C3 -0.1393062000 2 N1_1 N -0.3371876519 -0.3898752166 0.5631246634 N 0.6580224000 2 C4_1 C -0.3672279516 -0.1597261768 0.6220277581 C3 -0.0094750000 2 C6_1 C -0.2984710259 0.1423855707 0.5799040824 C3 -0.1201610000 2 H7_1 H -0.2212906706 0.1985960876 0.4857347504 H 0.1201610000 0 O0_1 O -0.2954375313 -0.4404601280 0.5141412312 O1 -0.3770620000 2 O1_1 O -0.3857108687 -0.4947814324 0.6097249623 O1 -0.3770620000 2 C5_1 C -0.3531701434 0.0144208758 0.6296562691 C3 -0.1201610000 2 H4_1 H -0.4091224509 -0.2624594631 0.6594471843 H 0.1201610000 0 H6_1 H -0.2889247031 0.2796266113 0.5848123876 H 0.1201610000 0 H5_1 H -0.3832100417 0.0513963188 0.6741533715 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_239 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.0670317187 _cell_length_b 3.8667171647 _cell_length_c 15.0096339119 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.4686350517 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3380989725 0.4278938790 0.6986861043 S2 -0.0456008000 3 C8_0 C 0.3479164723 0.5490341446 0.8111179314 C3 0.4517458000 2 C11_0 C 0.2973549022 0.5668519739 0.6888996251 C3 0.0995224000 2 N0_0 N 0.3776543159 0.5097837235 0.8686520470 N -0.5066723000 2 C9_0 C 0.3202910955 0.6984657272 0.8392498735 C3 -0.4854364000 2 C1_0 C 0.2736604063 0.5336874117 0.6015097464 C4 -0.1639421000 3 C10_0 C 0.2918161161 0.7041296020 0.7688175448 C3 -0.1193350000 2 C2_0 C 0.4072886697 0.3724230535 0.8565265487 C3 0.4659746000 2 H0_0 H 0.3788220660 0.5942816492 0.9348003243 H 0.3325750000 0 C0_0 C 0.3216798483 0.8361037578 0.9266232411 C2 0.5043514000 1 H1_0 H 0.2686571995 0.2621290087 0.5823516430 H 0.0677642000 0 H2_0 H 0.2835559963 0.6577341552 0.5462412681 H 0.0677642000 0 H3_0 H 0.2501304204 0.6585115313 0.6074038112 H 0.0677642000 0 H8_0 H 0.2681284117 0.8120073969 0.7773481683 H 0.1201610000 0 C3_0 C 0.4345151593 0.3559536934 0.9313584045 C3 -0.3694294000 2 C7_0 C 0.4129808325 0.2418723790 0.7727797891 C3 -0.1393062000 2 N2_0 N 0.3235393251 0.9555456818 0.9991443047 N -0.4826460000 1 N1_0 N 0.4325848391 0.4824957047 1.0201306232 N 0.6580224000 2 C4_0 C 0.4651255453 0.2176837064 0.9200554639 C3 -0.0094750000 2 C6_0 C 0.4432379816 0.1019511200 0.7636635460 C3 -0.1201610000 2 H7_0 H 0.3936353861 0.2532223036 0.7128883066 H 0.1201610000 0 O0_0 O 0.4569494784 0.4480382933 1.0825474744 O1 -0.3770620000 2 O1_0 O 0.4062963870 0.6298568714 1.0334860516 O1 -0.3770620000 2 C5_0 C 0.4696962481 0.0891580466 0.8374479947 C3 -0.1201610000 2 H4_0 H 0.4850619799 0.2197171413 0.9785133060 H 0.1201610000 0 H6_0 H 0.4462432170 0.0042529478 0.6975762949 H 0.1201610000 0 H5_0 H 0.4935651568 -0.0190542556 0.8305070479 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_240 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 38.0465236096 _cell_length_b 3.9377633734 _cell_length_c 15.9301005368 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0498320440 0.7642981315 0.9379321629 S2 -0.0456008000 3 C8_0 C 0.0397789225 0.7296727685 0.8325593968 C3 0.4517458000 2 C11_0 C 0.0906473954 0.5712357276 0.9254076253 C3 0.0995224000 2 N0_0 N 0.0099629339 0.8377641742 0.7922117153 N -0.5066723000 2 C9_0 C 0.0673105105 0.5674386348 0.7895649921 C3 -0.4854364000 2 C1_0 C 0.1145234663 0.5174748833 0.9982931404 C4 -0.1639421000 3 C10_0 C 0.0959384602 0.4815262035 0.8434401454 C3 -0.1193350000 2 C2_0 C -0.0191930360 1.0086120021 0.8194591507 C3 0.4659746000 2 H0_0 H 0.0085060463 0.7891724696 0.7281805516 H 0.3325750000 0 C0_0 C 0.0654680545 0.4940715767 0.7031346902 C2 0.5043514000 1 H1_0 H 0.1236575392 0.7597342402 1.0243444897 H 0.0677642000 0 H2_0 H 0.1376648229 0.3738813235 0.9775898212 H 0.0677642000 0 H3_0 H 0.1012740592 0.3779755747 1.0489952582 H 0.0677642000 0 H8_0 H 0.1195693901 0.3539659582 0.8217321633 H 0.1201610000 0 C3_0 C -0.0468513907 1.0878752935 0.7614033767 C3 -0.3694294000 2 C7_0 C -0.0240281913 1.1150034269 0.9035023874 C3 -0.1393062000 2 N2_0 N 0.0629456155 0.4336551590 0.6313610833 N -0.4826460000 1 N1_0 N -0.0460833214 0.9860642083 0.6749834470 N 0.6580224000 2 C4_0 C -0.0769414261 1.2650227740 0.7880400765 C3 -0.0094750000 2 C6_0 C -0.0539130324 1.2880340555 0.9284603498 C3 -0.1201610000 2 H7_0 H -0.0040076860 1.0619910703 0.9504234803 H 0.1201610000 0 O0_0 O -0.0719727901 1.0504385101 0.6294576457 O1 -0.3770620000 2 O1_0 O -0.0194981281 0.8303464478 0.6465016980 O1 -0.3770620000 2 C5_0 C -0.0807322027 1.3640615314 0.8706212512 C3 -0.1201610000 2 H4_0 H -0.0968287555 1.3216409685 0.7410393641 H 0.1201610000 0 H6_0 H -0.0562498500 1.3678044109 0.9938395155 H 0.1201610000 0 H5_0 H -0.1040974973 1.5027511363 0.8902553663 H 0.1201610000 0 H8_1 H 0.1290938740 0.8749041507 0.7156831037 H 0.1201610000 0 C10_1 C 0.1528078567 1.0052743587 0.6954438222 C3 -0.1193350000 2 C9_1 C 0.1814942006 1.0797350188 0.7501968776 C3 -0.4854364000 2 C11_1 C 0.1581888559 1.1095162781 0.6145555367 C3 0.0995224000 2 C0_1 C 0.1830418167 0.9949338278 0.8359795385 C2 0.5043514000 1 C8_1 C 0.2091653236 1.2468070190 0.7088968971 C3 0.4517458000 2 S0_1 S 0.1992361721 1.2994246062 0.6039707375 S2 -0.0456008000 3 C1_1 C 0.1340472883 1.0737406093 0.5414999865 C4 -0.1639421000 3 N2_1 N 0.1851578210 0.9265385450 0.9073625336 N -0.4826460000 1 N0_1 N 0.2389415742 1.3489359085 0.7503361427 N -0.5066723000 2 H1_1 H 0.1245441228 1.3220787264 0.5199874892 H 0.0677642000 0 H2_1 H 0.1470383936 0.9491276641 0.4882352168 H 0.0677642000 0 H3_1 H 0.1110692159 0.9243896990 0.5605509981 H 0.0677642000 0 C2_1 C 0.2684453253 1.5171905335 0.7242695078 C3 0.4659746000 2 H0_1 H 0.2400415443 1.2976235098 0.8142760356 H 0.3325750000 0 C3_1 C 0.2958662210 1.5927907865 0.7832709690 C3 -0.3694294000 2 C7_1 C 0.2740339434 1.6222540978 0.6404005460 C3 -0.1393062000 2 N1_1 N 0.2947269054 1.4836116401 0.8690604669 N 0.6580224000 2 C4_1 C 0.3261547031 1.7702093717 0.7580262187 C3 -0.0094750000 2 C6_1 C 0.3041941627 1.7936723996 0.6166619973 C3 -0.1201610000 2 H7_1 H 0.2545150521 1.5665266213 0.5924813759 H 0.1201610000 0 O0_1 O 0.2676994053 1.3317495865 0.8964012750 O1 -0.3770620000 2 O1_1 O 0.3207373744 1.5356776745 0.9151570672 O1 -0.3770620000 2 C5_1 C 0.3305078821 1.8708895741 0.6757168545 C3 -0.1201610000 2 H4_1 H 0.3457894296 1.8248177689 0.8057747277 H 0.1201610000 0 H6_1 H 0.3072699830 1.8666388561 0.5509947810 H 0.1201610000 0 H5_1 H 0.3540270882 2.0094240788 0.6570198143 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_241 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8483599686 _cell_length_b 14.6732644520 _cell_length_c 20.7501928706 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.7330438646 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4003774314 0.1516219128 -0.6561002963 S2 -0.0456008000 3 C8_0 C -0.5405282737 0.0412738168 -0.6688360233 C3 0.4517458000 2 C11_0 C -0.5355096757 0.1491046371 -0.5753137717 C3 0.0995224000 2 N0_0 N -0.4810912472 -0.0073796232 -0.7249455148 N -0.5066723000 2 C9_0 C -0.6871294700 0.0041607223 -0.6119726593 C3 -0.4854364000 2 C1_0 C -0.4939962081 0.2295726228 -0.5324878288 C4 -0.1639421000 3 C10_0 C -0.6802959004 0.0666059035 -0.5591923346 C3 -0.1193350000 2 C2_0 C -0.4445480986 0.0248691463 -0.7868984866 C3 0.4659746000 2 H0_0 H -0.4211485354 -0.0757605454 -0.7214169001 H 0.3325750000 0 C0_0 C -0.8347613579 -0.0837782860 -0.6087129239 C2 0.5043514000 1 H1_0 H -0.6093273926 0.2909838171 -0.5530696299 H 0.0677642000 0 H2_0 H -0.2188446364 0.2441228010 -0.5249126347 H 0.0677642000 0 H3_0 H -0.6225633521 0.2154766807 -0.4854173842 H 0.0677642000 0 H8_0 H -0.7836069844 0.0513403695 -0.5109341489 H 0.1201610000 0 C3_0 C -0.2894866593 -0.0301588741 -0.8371521549 C3 -0.3694294000 2 C7_0 C -0.5598755784 0.1127270280 -0.8041642198 C3 -0.1393062000 2 N2_0 N -0.9655313316 -0.1558510504 -0.6060142094 N -0.4826460000 1 N1_0 N -0.1519839194 -0.1190310158 -0.8250519661 N 0.6580224000 2 C4_0 C -0.2568056853 0.0026580865 -0.9007800904 C3 -0.0094750000 2 C6_0 C -0.5261295896 0.1437878767 -0.8670533125 C3 -0.1201610000 2 H7_0 H -0.6859387732 0.1560966735 -0.7676114667 H 0.1201610000 0 O0_0 O -0.2140950512 -0.1565746753 -0.7709637368 O1 -0.3770620000 2 O1_0 O 0.0299366274 -0.1571609281 -0.8683475251 O1 -0.3770620000 2 C5_0 C -0.3735117034 0.0886224681 -0.9159071204 C3 -0.1201610000 2 H4_0 H -0.1358889786 -0.0418431065 -0.9370828159 H 0.1201610000 0 H6_0 H -0.6253501583 0.2112861355 -0.8782719753 H 0.1201610000 0 H5_0 H -0.3483365114 0.1133029999 -0.9653470010 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_242 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.7587356906 _cell_length_b 20.0821862563 _cell_length_c 7.6478316634 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.5369637348 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3218174318 0.8500929215 0.6022795279 S2 -0.0456008000 3 C8_0 C -0.1121618652 0.8318572997 0.6676205020 C3 0.4517458000 2 C11_0 C -0.3039570167 0.9328127211 0.6670576775 C3 0.0995224000 2 N0_0 N -0.0274461115 0.7723896421 0.6500439761 N -0.5066723000 2 C9_0 C -0.0327852418 0.8885090910 0.7417971039 C3 -0.4854364000 2 C1_0 C -0.4519894962 0.9792522051 0.6412116025 C4 -0.1639421000 3 C10_0 C -0.1438629261 0.9452411952 0.7388531335 C3 -0.1193350000 2 C2_0 C -0.0779908922 0.7125505146 0.5790968966 C3 0.4659746000 2 H0_0 H 0.1013293306 0.7708488029 0.6912801522 H 0.3325750000 0 C0_0 C 0.1342274669 0.8876324191 0.8185012543 C2 0.5043514000 1 H1_0 H -0.5616195556 0.9635047899 0.7194427983 H 0.0677642000 0 H2_0 H -0.4969255534 0.9807158586 0.5038719403 H 0.0677642000 0 H3_0 H -0.4128854875 1.0295703770 0.6813332913 H 0.0677642000 0 H8_0 H -0.1049321216 0.9936790432 0.7895098466 H 0.1201610000 0 C3_0 C 0.0431833267 0.6588169003 0.5703737856 C3 -0.3694294000 2 C7_0 C -0.2465356727 0.6998559764 0.5125329384 C3 -0.1393062000 2 N2_0 N 0.2711037800 0.8863474539 0.8872575293 N -0.4826460000 1 N1_0 N 0.2182752356 0.6642427867 0.6341701569 N 0.6580224000 2 C4_0 C -0.0060576719 0.5969982115 0.4990808387 C3 -0.0094750000 2 C6_0 C -0.2920218217 0.6387079148 0.4415193453 C3 -0.1201610000 2 H7_0 H -0.3450044316 0.7382699533 0.5173056205 H 0.1201610000 0 O0_0 O 0.3146765851 0.6148203933 0.6246927796 O1 -0.3770620000 2 O1_0 O 0.2714835879 0.7186893652 0.6991585518 O1 -0.3770620000 2 C5_0 C -0.1717483412 0.5865207245 0.4349441053 C3 -0.1201610000 2 H4_0 H 0.0916313158 0.5582438738 0.4951431917 H 0.1201610000 0 H6_0 H -0.4231242739 0.6318175103 0.3900492240 H 0.1201610000 0 H5_0 H -0.2081393718 0.5384354207 0.3796324922 H 0.1201610000 0 C5_1 C -0.2243847541 0.9422174497 0.2106454459 C3 -0.1201610000 2 C4_1 C -0.0576678108 0.9279190498 0.2664653169 C3 -0.0094750000 2 C6_1 C -0.3241773835 0.8920591750 0.1292604779 C3 -0.1201610000 2 H5_1 H -0.2774017855 0.9917388810 0.2316304262 H 0.1201610000 0 C3_1 C 0.0134114527 0.8644004573 0.2415425182 C3 -0.3694294000 2 H4_1 H 0.0231669603 0.9649508078 0.3322729685 H 0.1201610000 0 C7_1 C -0.2567171704 0.8291175916 0.1034669005 C3 -0.1393062000 2 H6_1 H -0.4563996986 0.9017060832 0.0844254620 H 0.1201610000 0 N1_1 N 0.1872267393 0.8544550737 0.3059178088 N 0.6580224000 2 C2_1 C -0.0857519095 0.8129200052 0.1562670897 C3 0.4659746000 2 H7_1 H -0.3382848097 0.7920248997 0.0389917095 H 0.1201610000 0 O0_1 O 0.2650845263 0.9014598809 0.3796059300 O1 -0.3770620000 2 O1_1 O 0.2577317247 0.7980801814 0.2882760597 O1 -0.3770620000 2 N0_1 N -0.0123039016 0.7520156918 0.1280745237 N -0.5066723000 2 C8_1 C -0.0763637221 0.6938775323 0.0584885982 C3 0.4517458000 2 H0_1 H 0.1147113400 0.7512111642 0.1751411321 H 0.3325750000 0 S0_1 S -0.2857544508 0.6773146321 -0.0101962380 S2 -0.0456008000 3 C9_1 C 0.0256954887 0.6365159341 0.0425220113 C3 -0.4854364000 2 C11_1 C -0.2398236918 0.5946228112 -0.0592242990 C3 0.0995224000 2 C0_1 C 0.1987951078 0.6338128551 0.1014081725 C2 0.5043514000 1 C10_1 C -0.0696048291 0.5809773052 -0.0251646194 C3 -0.1193350000 2 C1_1 C -0.3770199643 0.5489385735 -0.1272800988 C4 -0.1639421000 3 N2_1 N 0.3413560110 0.6313445562 0.1557007268 N -0.4826460000 1 H8_1 H -0.0125705656 0.5323858120 -0.0481028378 H 0.1201610000 0 H1_1 H -0.3201555830 0.5005598538 -0.1590165470 H 0.0677642000 0 H2_1 H -0.4419240615 0.5691679999 -0.2449277539 H 0.0677642000 0 H3_1 H -0.4764600237 0.5413089451 -0.0294661974 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_243 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.7065606144 _cell_length_b 3.9396750388 _cell_length_c 31.9105461345 _cell_angle_alpha 90.0000000000 _cell_angle_beta 129.9748512816 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3490457651 0.4297167128 0.2430808303 S2 -0.0456008000 3 C8_0 C -0.3294168294 0.4765437989 0.3053900965 C3 0.4517458000 2 C11_0 C -0.4310910430 0.6239671157 0.2075175035 C3 0.0995224000 2 N0_0 N -0.2698646275 0.3704709067 0.3557431967 N -0.5066723000 2 C9_0 C -0.3848480347 0.6448012762 0.2984688902 C3 -0.4854364000 2 C1_0 C -0.4788379355 0.6685432485 0.1470805861 C4 -0.1639421000 3 C10_0 C -0.4420511916 0.7245744154 0.2425814658 C3 -0.1193350000 2 C2_0 C -0.2110173465 0.1992227918 0.3719092162 C3 0.4659746000 2 H0_0 H -0.2676988039 0.4196023618 0.3887867655 H 0.3325750000 0 C0_0 C -0.3815298379 0.7305440111 0.3429304360 C2 0.5043514000 1 H1_0 H -0.5250234264 0.8170424628 0.1337876857 H 0.0677642000 0 H2_0 H -0.4980141541 0.4234744961 0.1257844345 H 0.0677642000 0 H3_0 H -0.4520460590 0.7980592660 0.1344234255 H 0.0677642000 0 H8_0 H -0.4894698946 0.8565783384 0.2291348175 H 0.1201610000 0 C3_0 C -0.1562653697 0.1174220573 0.4285586295 C3 -0.3694294000 2 C7_0 C -0.1999698077 0.0966449432 0.3354333764 C3 -0.1393062000 2 N2_0 N -0.3768797535 0.8019832420 0.3807867163 N -0.4826460000 1 N1_0 N -0.1586435333 0.2193696553 0.4704572482 N 0.6580224000 2 C4_0 C -0.0956102925 -0.0607685126 0.4459088295 C3 -0.0094750000 2 C6_0 C -0.1396807898 -0.0763325936 0.3533795209 C3 -0.1201610000 2 H7_0 H -0.2390618720 0.1557687169 0.2921261204 H 0.1201610000 0 O0_0 O -0.1068904360 0.1559302847 0.5192204773 O1 -0.3770620000 2 O1_0 O -0.2123222817 0.3745279012 0.4576455641 O1 -0.3770620000 2 C5_0 C -0.0868758116 -0.1572676462 0.4090202710 C3 -0.1201610000 2 H4_0 H -0.0562133961 -0.1182361934 0.4892767548 H 0.1201610000 0 H6_0 H -0.1336810475 -0.1454858295 0.3234504864 H 0.1201610000 0 H5_0 H -0.0396532903 -0.2949848674 0.4229635708 H 0.1201610000 0 O0_1 O -0.3916890354 0.2168976943 0.1239493460 O1 -0.3770620000 2 N1_1 N -0.3405684420 0.2904954345 0.1263398878 N 0.6580224000 2 O1_1 O -0.2877847393 0.4511767003 0.1667548000 O1 -0.3770620000 2 C3_1 C -0.3422641833 0.1949516454 0.0821642718 C3 -0.3694294000 2 C2_1 C -0.2870469373 0.2810683521 0.0806832184 C3 0.4659746000 2 C4_1 C -0.4023315717 0.0159872153 0.0387615655 C3 -0.0094750000 2 N0_1 N -0.2288717752 0.4540772718 0.1234127872 N -0.5066723000 2 C7_1 C -0.2966373354 0.1786495379 0.0337988421 C3 -0.1393062000 2 C5_1 C -0.4099585487 -0.0782420102 -0.0064265908 C3 -0.1201610000 2 H4_1 H -0.4419465801 -0.0462758235 0.0425063799 H 0.1201610000 0 C8_1 C -0.1689397975 0.5644176922 0.1332774690 C3 0.4517458000 2 H0_1 H -0.2320670141 0.5004805660 0.1538433285 H 0.3325750000 0 C6_1 C -0.3563430172 0.0038712709 -0.0085631774 C3 -0.1201610000 2 H7_1 H -0.2566285604 0.2365039374 0.0303156979 H 0.1201610000 0 H5_1 H -0.4566202306 -0.2183280054 -0.0396213284 H 0.1201610000 0 S0_1 S -0.1480630087 0.5279769739 0.0911872833 S2 -0.0456008000 3 C9_1 C -0.1140395480 0.7286451657 0.1821953097 C3 -0.4854364000 2 H6_1 H -0.3610205811 -0.0730320317 -0.0436261490 H 0.1201610000 0 C11_1 C -0.0663197418 0.7233939960 0.1383302090 C3 0.0995224000 2 C0_1 C -0.1179422580 0.8017377581 0.2233731328 C2 0.5043514000 1 C10_1 C -0.0563527437 0.8156888718 0.1841869519 C3 -0.1193350000 2 C1_1 C -0.0178975956 0.7782428221 0.1262688504 C4 -0.1639421000 3 N2_1 N -0.1228039424 0.8609146435 0.2568125464 N -0.4826460000 1 H8_1 H -0.0092495149 0.9460563376 0.2185425938 H 0.1201610000 0 H1_1 H -0.0438773222 0.9254084861 0.0884703421 H 0.0677642000 0 H2_1 H -0.0005322667 0.5370745116 0.1211763817 H 0.0677642000 0 H3_1 H 0.0291458397 0.9150052709 0.1605278976 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_244 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 24.8084344895 _cell_length_b 3.9199985108 _cell_length_c 30.8604830991 _cell_angle_alpha 90.0000000000 _cell_angle_beta 51.5797808448 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7104846955 0.2467150941 0.3044674789 S2 -0.0456008000 3 C8_0 C -0.7289518384 0.3859787743 0.2618160167 C3 0.4517458000 2 C11_0 C -0.6288330078 0.1049040448 0.2492486318 C3 0.0995224000 2 N0_0 N -0.7880224448 0.5432306118 0.2773240726 N -0.5066723000 2 C9_0 C -0.6731046327 0.3204088199 0.2062993214 C3 -0.4854364000 2 C1_0 C -0.5821267207 -0.0407482808 0.2594255659 C4 -0.1639421000 3 C10_0 C -0.6171263064 0.1588873722 0.2002319416 C3 -0.1193350000 2 C2_0 C -0.8470942042 0.6337969895 0.3279849399 C3 0.4659746000 2 H0_0 H -0.7892700773 0.6189428738 0.2457547687 H 0.3325750000 0 C0_0 C -0.6709774092 0.4297817073 0.1617419270 C2 0.5043514000 1 H1_0 H -0.5636216849 0.1586192853 0.2723814600 H 0.0677642000 0 H2_0 H -0.5374349978 -0.1596714406 0.2215161101 H 0.0677642000 0 H3_0 H -0.6079999482 -0.2332213784 0.2924044846 H 0.0677642000 0 H8_0 H -0.5699011212 0.0831165857 0.1603686968 H 0.1201610000 0 C3_0 C -0.9013908249 0.8045092314 0.3321525646 C3 -0.3694294000 2 C7_0 C -0.8587328711 0.5667416870 0.3781529957 C3 -0.1393062000 2 N2_0 N -0.6681692954 0.5328581628 0.1247279012 N -0.4826460000 1 N1_0 N -0.8957772374 0.9024681020 0.2847382506 N 0.6580224000 2 C4_0 C -0.9632193781 0.8903759511 0.3839742632 C3 -0.0094750000 2 C6_0 C -0.9197575158 0.6560626434 0.4285599092 C3 -0.1201610000 2 H7_0 H -0.8202570986 0.4394600868 0.3787140980 H 0.1201610000 0 O0_0 O -0.9447004222 1.0555073724 0.2916124324 O1 -0.3770620000 2 O1_0 O -0.8410258249 0.8350895773 0.2366633719 O1 -0.3770620000 2 C5_0 C -0.9730775242 0.8162005928 0.4321585051 C3 -0.1201610000 2 H4_0 H -1.0023967633 1.0186054617 0.3844169147 H 0.1201610000 0 H6_0 H -0.9251984915 0.5988364092 0.4656376067 H 0.1201610000 0 H5_0 H -1.0213743070 0.8834515278 0.4720008359 H 0.1201610000 0 N2_1 N -0.8320963984 0.1628253456 0.4579356418 N -0.4826460000 1 C0_1 C -0.8295520058 0.2088455719 0.4941482148 C2 0.5043514000 1 C9_1 C -0.8270422289 0.2583913631 0.5380753475 C3 -0.4854364000 2 C8_1 C -0.7707517423 0.1600472954 0.5355748107 C3 0.4517458000 2 C10_1 C -0.8817282967 0.4012856994 0.5904365442 C3 -0.1193350000 2 S0_1 S -0.7870008339 0.2485885329 0.5975696577 S2 -0.0456008000 3 N0_1 N -0.7132254468 0.0071067756 0.4898340800 N -0.5066723000 2 C11_1 C -0.8682699384 0.4116637035 0.6271892445 C3 0.0995224000 2 H8_1 H -0.9295200630 0.4934486774 0.6002369488 H 0.1201610000 0 C2_1 C -0.6523779309 -0.0902358297 0.4780701253 C3 0.4659746000 2 H0_1 H -0.7149663475 -0.0586133818 0.4581653697 H 0.3325750000 0 C1_1 C -0.9127640128 0.5362449617 0.6853010695 C4 -0.1639421000 3 C3_1 C -0.6012661674 -0.2644701105 0.4272586621 C3 -0.3694294000 2 C7_1 C -0.6359580486 -0.0268563921 0.5137486513 C3 -0.1393062000 2 H1_1 H -0.9562887930 0.6788564675 0.6935749566 H 0.0677642000 0 H2_1 H -0.9331799429 0.3230750330 0.7147735983 H 0.0677642000 0 H3_1 H -0.8848627865 0.7035650285 0.6937961502 H 0.0677642000 0 N1_1 N -0.6125046554 -0.3653220072 0.3886937440 N 0.6580224000 2 C4_1 C -0.5375345865 -0.3541289375 0.4135809992 C3 -0.0094750000 2 C6_1 C -0.5733082204 -0.1228653356 0.4997308325 C3 -0.1201610000 2 H7_1 H -0.6717927628 0.1051162099 0.5528716745 H 0.1201610000 0 O0_1 O -0.5677526581 -0.5389518172 0.3474673782 O1 -0.3770620000 2 O1_1 O -0.6678936423 -0.2805035034 0.3975850836 O1 -0.3770620000 2 C5_1 C -0.5229055553 -0.2844099052 0.4491637586 C3 -0.1201610000 2 H4_1 H -0.5007881395 -0.4826954094 0.3742908141 H 0.1201610000 0 H6_1 H -0.5640099439 -0.0695929658 0.5292231849 H 0.1201610000 0 H5_1 H -0.4732709408 -0.3564340674 0.4380292039 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_245 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.8450457040 _cell_length_b 8.2914517063 _cell_length_c 18.3009535476 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.0982419756 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1330546655 0.9395602908 -0.2728533408 S2 -0.0456008000 3 C8_0 C -0.2709964447 0.7491568289 -0.2969247244 C3 0.4517458000 2 C11_0 C -0.0269287291 0.9910575833 -0.3623386613 C3 0.0995224000 2 N0_0 N -0.3789612938 0.6279625095 -0.2502124510 N -0.5066723000 2 C9_0 C -0.2359333789 0.7280232084 -0.3726774775 C3 -0.4854364000 2 C1_0 C 0.1079950809 1.1550996602 -0.3798657736 C4 -0.1639421000 3 C10_0 C -0.0945019990 0.8659491189 -0.4088820548 C3 -0.1193350000 2 C2_0 C -0.5061231648 0.6332943423 -0.1802416017 C3 0.4659746000 2 H0_0 H -0.3658701512 0.5109511032 -0.2697269518 H 0.3325750000 0 C0_0 C -0.3440530264 0.5864433567 -0.4083690623 C2 0.5043514000 1 H1_0 H 0.2620731417 1.2050059602 -0.3352859190 H 0.0677642000 0 H2_0 H -0.1045989863 1.2401864753 -0.3906963502 H 0.0677642000 0 H3_0 H 0.2741656860 1.1498901293 -0.4290147275 H 0.0677642000 0 H8_0 H -0.0500965600 0.8725906111 -0.4676257884 H 0.1201610000 0 C3_0 C -0.5899681201 0.4875283999 -0.1412939507 C3 -0.3694294000 2 C7_0 C -0.5676517269 0.7801479172 -0.1426297347 C3 -0.1393062000 2 N2_0 N -0.4390378030 0.4689394504 -0.4374330601 N -0.4826460000 1 N1_0 N -0.5412731160 0.3304215366 -0.1723440920 N 0.6580224000 2 C4_0 C -0.7221994914 0.4936009137 -0.0692221071 C3 -0.0094750000 2 C6_0 C -0.6989480586 0.7824454192 -0.0720173089 C3 -0.1201610000 2 H7_0 H -0.5182013065 0.8945756834 -0.1699285552 H 0.1201610000 0 O0_0 O -0.4155224845 0.3187539452 -0.2367247013 O1 -0.3770620000 2 O1_0 O -0.6201697516 0.2081882531 -0.1357601811 O1 -0.3770620000 2 C5_0 C -0.7747511114 0.6388512034 -0.0339811763 C3 -0.1201610000 2 H4_0 H -0.7769660254 0.3791835441 -0.0424579320 H 0.1201610000 0 H6_0 H -0.7428459519 0.8991427978 -0.0460787773 H 0.1201610000 0 H5_0 H -0.8720836299 0.6418192958 0.0222545989 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_246 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.2338419672 _cell_length_b 3.8584624158 _cell_length_c 39.9469205615 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2449945241 0.6905729750 0.3350576617 S2 -0.0456008000 3 C8_0 C -0.1384155348 0.8076056063 0.3445762369 C3 0.4517458000 2 C11_0 C -0.2353864534 0.8299731098 0.2938212526 C3 0.0995224000 2 N0_0 N -0.0946890271 0.7590029668 0.3741910224 N -0.5066723000 2 C9_0 C -0.0976301786 0.9570363205 0.3165501312 C3 -0.4854364000 2 C1_0 C -0.3105481243 0.7995175235 0.2701383734 C4 -0.1639421000 3 C10_0 C -0.1536993784 0.9641044123 0.2879569804 C3 -0.1193350000 2 C2_0 C -0.1198488311 0.6137988305 0.4039782189 C3 0.4659746000 2 H0_0 H -0.0287353805 0.8265951010 0.3745279218 H 0.3325750000 0 C0_0 C -0.0113942685 1.0872414278 0.3175206499 C2 0.5043514000 1 H1_0 H -0.3291967639 0.5281428485 0.2658602734 H 0.0677642000 0 H2_0 H -0.2926936086 0.9150781070 0.2459655944 H 0.0677642000 0 H3_0 H -0.3687604078 0.9328999532 0.2800006691 H 0.0677642000 0 H8_0 H -0.1333592181 1.0664514396 0.2638217475 H 0.1201610000 0 C3_0 C -0.0561263311 0.5594513138 0.4299332436 C3 -0.3694294000 2 C7_0 C -0.2069736736 0.5117262614 0.4109925698 C3 -0.1393062000 2 N2_0 N 0.0600011085 1.1991835759 0.3191204603 N -0.4826460000 1 N1_0 N 0.0338777921 0.6634506911 0.4267441672 N 0.6580224000 2 C4_0 C -0.0803110119 0.4034563287 0.4603740052 C3 -0.0094750000 2 C6_0 C -0.2292062498 0.3580696393 0.4411249846 C3 -0.1201610000 2 H7_0 H -0.2590522031 0.5598249376 0.3929618286 H 0.1201610000 0 O0_0 O 0.0588614989 0.8215349475 0.4005884329 O1 -0.3770620000 2 O1_0 O 0.0860227704 0.6000586672 0.4500535222 O1 -0.3770620000 2 C5_0 C -0.1657662484 0.2998028708 0.4660414337 C3 -0.1201610000 2 H4_0 H -0.0296064133 0.3696325991 0.4792419444 H 0.1201610000 0 H6_0 H -0.2973079474 0.2832941387 0.4452818872 H 0.1201610000 0 H5_0 H -0.1831000762 0.1756678639 0.4896056055 H 0.1201610000 0 H8_1 H -0.1812373321 0.4435702276 0.2267736657 H 0.1201610000 0 C10_1 C -0.1578376597 0.5450514084 0.2030096411 C3 -0.1193350000 2 C9_1 C -0.2109451923 0.5549124324 0.1735227891 C3 -0.4854364000 2 C11_1 C -0.0745851837 0.6684956038 0.1982391511 C3 0.0995224000 2 C0_1 C -0.2978575440 0.4311520527 0.1720691643 C2 0.5043514000 1 C8_1 C -0.1661415482 0.6953416166 0.1460772918 C3 0.4517458000 2 S0_1 S -0.0599236153 0.8054886924 0.1572293494 S2 -0.0456008000 3 C1_1 C -0.0005004142 0.6817684552 0.2225879751 C4 -0.1639421000 3 N2_1 N -0.3694623310 0.3206418904 0.1712225889 N -0.4826460000 1 N0_1 N -0.2047778620 0.7646396927 0.1156848688 N -0.5066723000 2 H1_1 H 0.0214544594 0.9485211423 0.2272647898 H 0.0677642000 0 H2_1 H 0.0564319638 0.5377129027 0.2130067971 H 0.0677642000 0 H3_1 H -0.0209692300 0.5680772296 0.2465338413 H 0.0677642000 0 C2_1 C -0.1655133335 0.8443259892 0.0857119631 C3 0.4659746000 2 H0_1 H -0.2721019392 0.7961194783 0.1150001014 H 0.3325750000 0 C3_1 C -0.2145030830 0.9993173305 0.0590118497 C3 -0.3694294000 2 C7_1 C -0.0758309493 0.7774084166 0.0796182326 C3 -0.1393062000 2 N1_1 N -0.3063689286 1.0774351520 0.0618820001 N 0.6580224000 2 C4_1 C -0.1733986243 1.0874537885 0.0286749881 C3 -0.0094750000 2 C6_1 C -0.0367503146 0.8644695088 0.0495290685 C3 -0.1201610000 2 H7_1 H -0.0366151344 0.6440966750 0.0983873296 H 0.1201610000 0 O0_1 O -0.3486140330 0.9674268906 0.0870096345 O1 -0.3770620000 2 O1_1 O -0.3426564631 1.2509254705 0.0394296217 O1 -0.3770620000 2 C5_1 C -0.0851742481 1.0232962822 0.0238677001 C3 -0.1201610000 2 H4_1 H -0.2130312795 1.2074073782 0.0092373125 H 0.1201610000 0 H6_1 H 0.0326129591 0.8067236905 0.0461537622 H 0.1201610000 0 H5_1 H -0.0547410404 1.0961454014 0.0002584530 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_247 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 17.8214333921 _cell_length_b 4.0804199614 _cell_length_c 37.0783541842 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.3969005670 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1461912724 0.3693499066 0.9525128412 S2 -0.0456008000 3 C8_0 C -1.1890810964 0.4632388030 1.0041196219 C3 0.4517458000 2 C11_0 C -1.0487115188 0.5542535620 0.9398755973 C3 0.0995224000 2 N0_0 N -1.2679178476 0.3785633245 1.0351185000 N -0.5066723000 2 C9_0 C -1.1291658974 0.6398882874 1.0108239357 C3 -0.4854364000 2 C1_0 C -0.9781295074 0.5530319422 0.8966279137 C4 -0.1639421000 3 C10_0 C -1.0499693821 0.6863681418 0.9740219224 C3 -0.1193350000 2 C2_0 C -1.3335815932 0.2009091100 1.0355360640 C3 0.4659746000 2 H0_0 H -1.2819293065 0.4437899076 1.0648058950 H 0.3325750000 0 C0_0 C -1.1475575112 0.7635590812 1.0497144081 C2 0.5043514000 1 H1_0 H -0.9532696650 0.3046152771 0.8862071047 H 0.0677642000 0 H2_0 H -0.9249237454 0.7014127299 0.8946446983 H 0.0677642000 0 H3_0 H -0.9981341323 0.6509180855 0.8749430132 H 0.0677642000 0 H8_0 H -0.9956920815 0.8164593002 0.9729205573 H 0.1201610000 0 C3_0 C -1.4080915738 0.1292874221 1.0738048886 C3 -0.3694294000 2 C7_0 C -1.3327887128 0.0809503981 0.9996616426 C3 -0.1393062000 2 N2_0 N -1.1638317537 0.8722081418 1.0819179852 N -0.4826460000 1 N1_0 N -1.4191622031 0.2477485968 1.1125677212 N 0.6580224000 2 C4_0 C -1.4752867877 -0.0572870304 1.0749838474 C3 -0.0094750000 2 C6_0 C -1.3998637142 -0.1029128271 1.0015122740 C3 -0.1201610000 2 H7_0 H -1.2796129374 0.1367438901 0.9696217616 H 0.1201610000 0 O0_0 O -1.4861257380 0.1842643037 1.1446868385 O1 -0.3770620000 2 O1_0 O -1.3602213861 0.4177901229 1.1131930347 O1 -0.3770620000 2 C5_0 C -1.4716500652 -0.1753450779 1.0392742605 C3 -0.1201610000 2 H4_0 H -1.5300402138 -0.1090932960 1.1046388163 H 0.1201610000 0 H6_0 H -1.3954508760 -0.1921201199 0.9728764509 H 0.1201610000 0 H5_0 H -1.5244114826 -0.3215639554 1.0410479852 H 0.1201610000 0 H4_1 H -1.1905756194 0.7708002843 0.8974622696 H 0.1201610000 0 C4_1 C -1.1792692808 0.8668785432 0.8679153286 C3 -0.0094750000 2 C3_1 C -1.2404004802 0.7948960183 0.8552288756 C3 -0.3694294000 2 C5_1 C -1.1079822702 1.0507340842 0.8433506892 C3 -0.1201610000 2 N1_1 N -1.3113440367 0.5974243184 0.8821599459 N 0.6580224000 2 C2_1 C -1.2300049834 0.9110945918 0.8166408035 C3 0.4659746000 2 C6_1 C -1.0971000879 1.1679148130 0.8054537798 C3 -0.1201610000 2 H5_1 H -1.0602143374 1.1065371256 0.8527894671 H 0.1201610000 0 O0_1 O -1.3695730119 0.5355577596 0.8727837590 O1 -0.3770620000 2 O1_1 O -1.3149433303 0.4865994153 0.9143930563 O1 -0.3770620000 2 N0_1 N -1.2896413062 0.8466992922 0.8041729664 N -0.5066723000 2 C7_1 C -1.1562691018 1.0998146858 0.7924656639 C3 -0.1393062000 2 H6_1 H -1.0417901458 1.3202050798 0.7866197722 H 0.1201610000 0 C8_1 C -1.2865940388 0.9314045175 0.7673012066 C3 0.4517458000 2 H0_1 H -1.3440116328 0.7369842972 0.8266382833 H 0.3325750000 0 H7_1 H -1.1467877281 1.1987794000 0.7633689931 H 0.1201610000 0 S0_1 S -1.3754100617 1.1067947996 0.7678562581 S2 -0.0456008000 3 C9_1 C -1.2223062704 0.8847692506 0.7268244883 C3 -0.4854364000 2 C11_1 C -1.3285693920 1.1157398798 0.7147580998 C3 0.0995224000 2 C0_1 C -1.1440466832 0.7253013485 0.7158219812 C2 0.5043514000 1 C10_1 C -1.2470266960 0.9937717459 0.6973104545 C3 -0.1193350000 2 C1_1 C -1.3762177574 1.2364032746 0.6935479045 C4 -0.1639421000 3 N2_1 N -1.0795394041 0.5881793341 0.7062823589 N -0.4826460000 1 H8_1 H -1.2063068900 0.9763794810 0.6642024686 H 0.1201610000 0 H1_1 H -1.3322842894 1.2611919607 0.6606331353 H 0.0677642000 0 H2_1 H -1.4057357991 1.4770262831 0.7049172540 H 0.0677642000 0 H3_1 H -1.4272293810 1.0662658063 0.6970684109 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_248 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7904952428 _cell_length_b 7.9164860545 _cell_length_c 21.9471221494 _cell_angle_alpha 81.7571118217 _cell_angle_beta 89.1769814347 _cell_angle_gamma 116.4145021413 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4989580787 0.4985274257 0.1558643705 S2 -0.0456008000 3 C8_0 C 0.2566293210 0.3683414073 0.1483918191 C3 0.4517458000 2 C11_0 C 0.5434162605 0.6257407328 0.0811381698 C3 0.0995224000 2 N0_0 N 0.1230987517 0.2254234270 0.1915589186 N -0.5066723000 2 C9_0 C 0.2130440704 0.4235284613 0.0892215757 C3 -0.4854364000 2 C1_0 C 0.7427878137 0.7725320305 0.0576297703 C4 -0.1639421000 3 C10_0 C 0.3780823801 0.5700133969 0.0516815717 C3 -0.1193350000 2 C2_0 C 0.1298450702 0.1736223601 0.2535357936 C3 0.4659746000 2 H0_0 H -0.0055203395 0.1331868026 0.1764803885 H 0.3325750000 0 C0_0 C 0.0241189269 0.3443134961 0.0711071949 C2 0.5043514000 1 H1_0 H 0.7391491849 0.8595799371 0.0145466331 H 0.0677642000 0 H2_0 H 0.8357106422 0.7062507090 0.0477587117 H 0.0677642000 0 H3_0 H 0.8101718675 0.8685286348 0.0909900695 H 0.0677642000 0 H8_0 H 0.3699327720 0.6326699848 0.0049946715 H 0.1201610000 0 C3_0 C -0.0208384427 0.0002895751 0.2870566511 C3 -0.3694294000 2 C7_0 C 0.2806341915 0.2849714415 0.2871537028 C3 -0.1393062000 2 N2_0 N -0.1344478708 0.2769428130 0.0571592624 N -0.4826460000 1 N1_0 N -0.1820362498 -0.1261192302 0.2582395514 N 0.6580224000 2 C4_0 C -0.0149195707 -0.0552687369 0.3503837249 C3 -0.0094750000 2 C6_0 C 0.2836036169 0.2269452733 0.3495528252 C3 -0.1201610000 2 H7_0 H 0.3966900206 0.4201772172 0.2645274983 H 0.1201610000 0 O0_0 O -0.1984295100 -0.0786462545 0.2016586929 O1 -0.3770620000 2 O1_0 O -0.3027587868 -0.2796697909 0.2891029811 O1 -0.3770620000 2 C5_0 C 0.1359309676 0.0562599461 0.3817573291 C3 -0.1201610000 2 H4_0 H -0.1317259230 -0.1882251563 0.3738899321 H 0.1201610000 0 H6_0 H 0.4044228095 0.3173763246 0.3732350251 H 0.1201610000 0 H5_0 H 0.1368373678 0.0093248311 0.4307773496 H 0.1201610000 0 H2_1 H 0.3390272865 0.1126833614 0.0962782167 H 0.0677642000 0 C1_1 C 0.3535555004 -0.0204822619 0.0998706375 C4 -0.1639421000 3 C11_1 C 0.2576098587 -0.1513272289 0.1593211670 C3 0.0995224000 2 H1_1 H 0.2873420723 -0.0921791020 0.0610217151 H 0.0677642000 0 H3_1 H 0.5082492787 0.0210640754 0.0945638093 H 0.0677642000 0 S0_1 S 0.3684326524 -0.1096108512 0.2275710505 S2 -0.0456008000 3 C10_1 C 0.0830595298 -0.3104648313 0.1699383433 C3 -0.1193350000 2 C8_1 C 0.1807089750 -0.3057114463 0.2711067645 C3 0.4517458000 2 C9_1 C 0.0365269085 -0.4008192218 0.2331272516 C3 -0.4854364000 2 H8_1 H -0.0104185501 -0.3648729773 0.1337612990 H 0.1201610000 0 N0_1 N 0.1671107338 -0.3706333144 0.3331267554 N -0.5066723000 2 C0_1 C -0.1288987514 -0.5715145048 0.2564671380 C2 0.5043514000 1 C2_1 C 0.2898568903 -0.3057783978 0.3778228892 C3 0.4659746000 2 H0_1 H 0.0468562186 -0.4974265140 0.3507059841 H 0.3325750000 0 N2_1 N -0.2620977893 -0.7153172678 0.2776681553 N -0.4826460000 1 C3_1 C 0.2511753075 -0.4193148132 0.4381854915 C3 -0.3694294000 2 C7_1 C 0.4564631388 -0.1281808866 0.3679390137 C3 -0.1393062000 2 N1_1 N 0.0838563052 -0.5992297632 0.4549577391 N 0.6580224000 2 C4_1 C 0.3774366003 -0.3564023483 0.4843710972 C3 -0.0094750000 2 C6_1 C 0.5775698828 -0.0679826662 0.4141795933 C3 -0.1201610000 2 H7_1 H 0.4913951784 -0.0315502366 0.3240609754 H 0.1201610000 0 O0_1 O -0.0443009815 -0.6539315424 0.4172525524 O1 -0.3770620000 2 O1_1 O 0.0658009567 -0.6990003848 0.5063387092 O1 -0.3770620000 2 C5_1 C 0.5400246899 -0.1825748752 0.4726202139 C3 -0.1201610000 2 H4_1 H 0.3402414551 -0.4481699008 0.5292652257 H 0.1201610000 0 H6_1 H 0.7030064703 0.0715250629 0.4050846313 H 0.1201610000 0 H5_1 H 0.6369136482 -0.1328092699 0.5083939770 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_249 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.0605014393 _cell_length_b 4.0817641557 _cell_length_c 36.7188424716 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.8560529532 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.8442697174 0.0092677865 0.9839930026 S2 -0.0456008000 3 C8_0 C -1.7619324750 -0.1701070438 0.9879803490 C3 0.4517458000 2 C11_0 C -1.9075700550 0.0410021760 1.0375024430 C3 0.0995224000 2 N0_0 N -1.6890886650 -0.2664624879 0.9522270512 N -0.5066723000 2 C9_0 C -1.7834159734 -0.2007515637 1.0299022787 C3 -0.4854364000 2 C1_0 C -1.9954826648 0.1744538544 1.0562551709 C4 -0.1639421000 3 C10_0 C -1.8662794000 -0.0774588834 1.0577082143 C3 -0.1193350000 2 C2_0 C -1.6070994066 -0.1847187628 0.9411345846 C3 0.4659746000 2 H0_0 H -1.6948028301 -0.3943494859 0.9296010876 H 0.3325750000 0 C0_0 C -1.7309343381 -0.3503784374 1.0436331454 C2 0.5043514000 1 H1_0 H -2.0011830748 0.3707370909 1.0373296978 H 0.0677642000 0 H2_0 H -2.0139466117 0.2750516573 1.0871941975 H 0.0677642000 0 H3_0 H -2.0417294121 -0.0172577047 1.0603266212 H 0.0677642000 0 H8_0 H -1.8950281756 -0.0817568229 1.0915528609 H 0.1201610000 0 C3_0 C -1.5367331742 -0.2957924843 0.9029502119 C3 -0.3694294000 2 C7_0 C -1.5881114396 0.0194770100 0.9665606009 C3 -0.1393062000 2 N2_0 N -1.6878760860 -0.4746447100 1.0553204343 N -0.4826460000 1 N1_0 N -1.5469798017 -0.5050235156 0.8745049942 N 0.6580224000 2 C4_0 C -1.4531472539 -0.2069291486 0.8920848585 C3 -0.0094750000 2 C6_0 C -1.5056513485 0.1039609003 0.9552597522 C3 -0.1201610000 2 H7_0 H -1.6395998602 0.1164930596 0.9953168646 H 0.1201610000 0 O0_0 O -1.6206794399 -0.6015459276 0.8835845636 O1 -0.3770620000 2 O1_0 O -1.4834365772 -0.5922115690 0.8414329764 O1 -0.3770620000 2 C5_0 C -1.4370320803 -0.0104529267 0.9179561219 C3 -0.1201610000 2 H4_0 H -1.4025226362 -0.3007648928 0.8627833820 H 0.1201610000 0 H6_0 H -1.4937508559 0.2657821217 0.9754543888 H 0.1201610000 0 H5_0 H -1.3727161350 0.0570562541 0.9100804162 H 0.1201610000 0 O1_1 O -1.7974175073 -0.4060988927 0.9012880971 O1 -0.3770620000 2 N1_1 N -1.7994992140 -0.4501016714 0.8683058257 N 0.6580224000 2 O0_1 O -1.8565469163 -0.6260714550 0.8674507495 O1 -0.3770620000 2 C3_1 C -1.7355143341 -0.3048959771 0.8302719287 C3 -0.3694294000 2 C2_1 C -1.7333591315 -0.3492447740 0.7910009218 C3 0.4659746000 2 C4_1 C -1.6727651433 -0.1214266851 0.8330135555 C3 -0.0094750000 2 N0_1 N -1.7968881054 -0.5198185732 0.7892399430 N -0.5066723000 2 C7_1 C -1.6639572506 -0.2097646073 0.7556931953 C3 -0.1393062000 2 C5_1 C -1.6059759669 0.0136107213 0.7978472026 C3 -0.1201610000 2 H4_1 H -1.6781013776 -0.0864042200 0.8634957470 H 0.1201610000 0 C8_1 C -1.8136988109 -0.5821280486 0.7574028997 C3 0.4517458000 2 H0_1 H -1.8405269025 -0.6071021606 0.8185658776 H 0.3325750000 0 C6_1 C -1.6019414789 -0.0338188127 0.7590580371 C3 -0.1201610000 2 H7_1 H -1.6574026269 -0.2407102312 0.7248652774 H 0.1201610000 0 H5_1 H -1.5582539585 0.1555727662 0.8008991894 H 0.1201610000 0 S0_1 S -1.7539131306 -0.4689476612 0.7056937470 S2 -0.0456008000 3 C9_1 C -1.8866183510 -0.7509027848 0.7633547170 C3 -0.4854364000 2 H6_1 H -1.5499420151 0.0691535649 0.7307552649 H 0.1201610000 0 C11_1 C -1.8254470228 -0.6380122820 0.6919904735 C3 0.0995224000 2 C0_1 C -1.9451680930 -0.8827418191 0.8023746368 C2 0.5043514000 1 C10_1 C -1.8922304542 -0.7779546843 0.7259375578 C3 -0.1193350000 2 C1_1 C -1.8084243108 -0.6213962100 0.6480296539 C4 -0.1639421000 3 N2_1 N -1.9914803570 -0.9953694336 0.8350580848 N -0.4826460000 1 H8_1 H -1.9441585787 -0.9009768777 0.7244581429 H 0.1201610000 0 H1_1 H -1.7524780766 -0.7650085406 0.6265855949 H 0.0677642000 0 H2_1 H -1.8634167189 -0.7168071561 0.6463180228 H 0.0677642000 0 H3_1 H -1.7977181735 -0.3685500791 0.6362229236 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_250 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.6653905429 _cell_length_b 21.9742056869 _cell_length_c 8.3563329261 _cell_angle_alpha 90.0000000000 _cell_angle_beta 130.4255252492 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1765941715 0.0845555416 0.8406038364 S2 -0.0456008000 3 C8_0 C 0.2220985304 0.0431350023 1.0429291965 C3 0.4517458000 2 C11_0 C 0.1562731178 0.1527556737 0.9311930745 C3 0.0995224000 2 N0_0 N 0.2536797966 -0.0182390709 1.0766615423 N -0.5066723000 2 C9_0 C 0.2190518186 0.0816750961 1.1750537165 C3 -0.4854364000 2 C1_0 C 0.1184039932 0.2107128702 0.8178323890 C4 -0.1639421000 3 C10_0 C 0.1826163676 0.1437591984 1.1094623696 C3 -0.1193350000 2 C2_0 C 0.2776064543 -0.0630325145 0.9804556991 C3 0.4659746000 2 H0_0 H 0.2705950071 -0.0354359076 1.2028150414 H 0.3325750000 0 C0_0 C 0.2445243004 0.0598415401 1.3492034488 C2 0.5043514000 1 H1_0 H 0.1041334212 0.2483046634 0.8939943169 H 0.0677642000 0 H2_0 H -0.0219411201 0.2087796574 0.6526193025 H 0.0677642000 0 H3_0 H 0.2442790281 0.2213847224 0.8206569856 H 0.0677642000 0 H8_0 H 0.1781413102 0.1800697941 1.1947099313 H 0.1201610000 0 C3_0 C 0.3170532230 -0.1245663269 1.0561786686 C3 -0.3694294000 2 C7_0 C 0.2663237475 -0.0520276313 0.8067100197 C3 -0.1393062000 2 N2_0 N 0.2627608751 0.0404772680 1.4912926609 N -0.4826460000 1 N1_0 N 0.3379671615 -0.1417174190 1.2349224897 N 0.6580224000 2 C4_0 C 0.3384196105 -0.1712276707 0.9564655478 C3 -0.0094750000 2 C6_0 C 0.2893130878 -0.0985235854 0.7120526602 C3 -0.1201610000 2 H7_0 H 0.2405991106 -0.0064335658 0.7431851798 H 0.1201610000 0 O0_0 O 0.3874901844 -0.1949748437 1.3029477676 O1 -0.3770620000 2 O1_0 O 0.3051169654 -0.1025740521 1.3210924343 O1 -0.3770620000 2 C5_0 C 0.3238940324 -0.1587186901 0.7851842030 C3 -0.1201610000 2 H4_0 H 0.3670374245 -0.2172457619 1.0178288817 H 0.1201610000 0 H6_0 H 0.2819627348 -0.0878284730 0.5800305580 H 0.1201610000 0 H5_0 H 0.3430360428 -0.1952086521 0.7113311322 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_251 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.0768134732 _cell_length_b 3.8771015394 _cell_length_c 15.1665651536 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.3318110294 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4005415060 0.8020640698 -0.2673853936 S2 -0.0456008000 3 C8_0 C -0.3908112227 0.6877799998 -0.3764181039 C3 0.4517458000 2 C11_0 C -0.4407363085 0.6642687997 -0.2695869349 C3 0.0995224000 2 N0_0 N -0.3616290769 0.7357398767 -0.4254084620 N -0.5066723000 2 C9_0 C -0.4180456103 0.5415629835 -0.4125265541 C3 -0.4854364000 2 C1_0 C -0.4640133162 0.6926545875 -0.1891605550 C4 -0.1639421000 3 C10_0 C -0.4461933203 0.5330268235 -0.3508448016 C3 -0.1193350000 2 C2_0 C -0.3326392340 0.8774251168 -0.4045804846 C3 0.4659746000 2 H0_0 H -0.3608409269 0.6694836937 -0.4918491988 H 0.3325750000 0 C0_0 C -0.4168027766 0.4144961105 -0.4996420717 C2 0.5043514000 1 H1_0 H -0.4681003326 0.9626373013 -0.1691654366 H 0.0677642000 0 H2_0 H -0.4545653522 0.5579145845 -0.1328072323 H 0.0677642000 0 H3_0 H -0.4875210415 0.5776350167 -0.2027148837 H 0.0677642000 0 H8_0 H -0.4695395817 0.4279792267 -0.3668632034 H 0.1201610000 0 C3_0 C -0.3067397078 0.9315012016 -0.4725740669 C3 -0.3694294000 2 C7_0 C -0.3264649415 0.9762602044 -0.3178479194 C3 -0.1393062000 2 N2_0 N -0.4150861654 0.3055005213 -0.5719553750 N -0.4826460000 1 N1_0 N -0.3090876886 0.8302698409 -0.5627880541 N 0.6580224000 2 C4_0 C -0.2771558590 1.0838886486 -0.4526803143 C3 -0.0094750000 2 C6_0 C -0.2971005036 1.1249320217 -0.2997844631 C3 -0.1201610000 2 H7_0 H -0.3445058531 0.9288163456 -0.2626815157 H 0.1201610000 0 O0_0 O -0.3344296549 0.6743741888 -0.5840676174 O1 -0.3770620000 2 O1_0 O -0.2858939390 0.8939053406 -0.6186904007 O1 -0.3770620000 2 C5_0 C -0.2722450118 1.1820544781 -0.3673133832 C3 -0.1201610000 2 H4_0 H -0.2582230613 1.1208013011 -0.5061752508 H 0.1201610000 0 H6_0 H -0.2935084728 1.1956747290 -0.2317424045 H 0.1201610000 0 H5_0 H -0.2491197411 1.2982887168 -0.3533780721 H 0.1201610000 0 H5_1 H -0.2383467951 0.7003943038 -0.2385438423 H 0.1201610000 0 C5_1 C -0.2151772302 0.8162928251 -0.2248839011 C3 -0.1201610000 2 C4_1 C -0.2101749659 0.9156713761 -0.1396644277 C3 -0.0094750000 2 C6_1 C -0.1903610407 0.8720864160 -0.2926057149 C3 -0.1201610000 2 C3_1 C -0.1805324055 1.0675609358 -0.1200813061 C3 -0.3694294000 2 H4_1 H -0.2290804481 0.8801371077 -0.0860348289 H 0.1201610000 0 C7_1 C -0.1609290053 1.0199946928 -0.2748401617 C3 -0.1393062000 2 H6_1 H -0.1940335840 0.8009485642 -0.3605722865 H 0.1201610000 0 N1_1 N -0.1781279297 1.1710965960 -0.0300670320 N 0.6580224000 2 C2_1 C -0.1546475220 1.1194360452 -0.1882346719 C3 0.4659746000 2 H7_1 H -0.1429250661 1.0666088284 -0.3301452929 H 0.1201610000 0 O0_1 O -0.2013239294 1.1096911942 0.0259773535 O1 -0.3770620000 2 O1_1 O -0.1527373378 1.3269057464 -0.0091262720 O1 -0.3770620000 2 N0_1 N -0.1255752804 1.2598479366 -0.1677149552 N -0.5066723000 2 C8_1 C -0.0964406782 1.3063529425 -0.2170023254 C3 0.4517458000 2 H0_1 H -0.1262826689 1.3273471920 -0.1013756873 H 0.3325750000 0 S0_1 S -0.0867560457 1.1865244533 -0.3256935981 S2 -0.0456008000 3 C9_1 C -0.0692112142 1.4555184427 -0.1815322617 C3 -0.4854364000 2 C11_1 C -0.0466171533 1.3266058521 -0.3242294181 C3 0.0995224000 2 C0_1 C -0.0704931598 1.5880192281 -0.0949327920 C2 0.5043514000 1 C10_1 C -0.0411321796 1.4623362523 -0.2434824898 C3 -0.1193350000 2 C1_1 C -0.0233381422 1.2958755319 -0.4044961202 C4 -0.1639421000 3 N2_1 N -0.0722519465 1.7018298367 -0.0231036753 N -0.4826460000 1 H8_1 H -0.0177737244 1.5699753280 -0.2284735129 H 0.1201610000 0 H1_1 H -0.0001158797 1.4205197964 -0.3923877024 H 0.0677642000 0 H2_1 H -0.0332462945 1.4204800941 -0.4615857703 H 0.0677642000 0 H3_1 H -0.0183675990 1.0254748984 -0.4225179391 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_252 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 40.4003207937 _cell_length_b 3.8597871731 _cell_length_c 15.2397886903 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.3231418712 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9114207776 0.0548671021 -0.3712908672 S2 -0.0456008000 3 C8_0 C -0.9004537747 -0.0556384925 -0.4733317533 C3 0.4517458000 2 C11_0 C -0.9524349109 -0.0818375395 -0.4012352105 C3 0.0995224000 2 N0_0 N -0.8701353386 0.0136229414 -0.5006369520 N -0.5066723000 2 C9_0 C -0.9279620504 -0.1960375964 -0.5283574633 C3 -0.4854364000 2 C1_0 C -0.9766707460 -0.0673945969 -0.3362949034 C4 -0.1639421000 3 C10_0 C -0.9573286913 -0.2064995336 -0.4861552885 C3 -0.1193350000 2 C2_0 C -0.8400794350 0.0935041678 -0.4500630000 C3 0.4659746000 2 H0_0 H -0.8695563470 0.0452688173 -0.5677198738 H 0.3325750000 0 C0_0 C -0.9265784643 -0.3191980091 -0.6147637336 C2 0.5043514000 1 H1_0 H -0.9813556293 0.1996614019 -0.3164549080 H 0.0677642000 0 H2_0 H -0.9669905404 -0.2099972716 -0.2755789015 H 0.0677642000 0 H3_0 H -1.0006089349 -0.1818175208 -0.3656141509 H 0.0677642000 0 H8_0 H -0.9811020357 -0.3087391313 -0.5182509280 H 0.1201610000 0 C3_0 C -0.8134386883 0.2478991381 -0.4890473805 C3 -0.3694294000 2 C7_0 C -0.8338988290 0.0274082245 -0.3580303379 C3 -0.1393062000 2 N2_0 N -0.9257709419 -0.4286755047 -0.6861328524 N -0.4826460000 1 N1_0 N -0.8163897976 0.3250468141 -0.5820255632 N 0.6580224000 2 C4_0 C -0.7830816159 0.3362521632 -0.4365288265 C3 -0.0094750000 2 C6_0 C -0.8037634528 0.1147454616 -0.3076337421 C3 -0.1201610000 2 H7_0 H -0.8526303156 -0.1053264116 -0.3258138609 H 0.1201610000 0 O0_0 O -0.8416025861 0.2158935617 -0.6336302160 O1 -0.3770620000 2 O1_0 O -0.7939155011 0.4968245388 -0.6099930437 O1 -0.3770620000 2 C5_0 C -0.7781918913 0.2728961099 -0.3464783016 C3 -0.1201610000 2 H4_0 H -0.7636908843 0.4557082406 -0.4688760786 H 0.1201610000 0 H6_0 H -0.8003109461 0.0577505472 -0.2369644899 H 0.1201610000 0 H5_0 H -0.7545664335 0.3458953712 -0.3072092429 H 0.1201610000 0 H4_1 H -0.7336258707 -0.1193635169 -0.2140910977 H 0.1201610000 0 C4_1 C -0.7147170423 -0.1530846444 -0.1563000473 C3 -0.0094750000 2 C3_1 C -0.6843206117 -0.3090945138 -0.1690398391 C3 -0.3694294000 2 C5_1 C -0.7202922153 -0.0493506012 -0.0730054553 C3 -0.1201610000 2 N1_1 N -0.6812311937 -0.4130883822 -0.2578435054 N 0.6580224000 2 C2_1 C -0.6583147160 -0.3632940708 -0.0955698149 C3 0.4659746000 2 C6_1 C -0.6953546554 -0.1073953867 -0.0002115821 C3 -0.1201610000 2 H5_1 H -0.7438176159 0.0748304334 -0.0645638465 H 0.1201610000 0 O0_1 O -0.6551773683 -0.5719625210 -0.2729230557 O1 -0.3770620000 2 O1_1 O -0.7045318558 -0.3487750749 -0.3187999452 O1 -0.3770620000 2 N0_1 N -0.6285706036 -0.5081858231 -0.1095365409 N -0.5066723000 2 C7_1 C -0.6652413116 -0.2612016318 -0.0110849678 C3 -0.1393062000 2 H6_1 H -0.6994467485 -0.0322903202 0.0662914434 H 0.1201610000 0 C8_1 C -0.5989352477 -0.5568484579 -0.0546780699 C3 0.4517458000 2 H0_1 H -0.6289912398 -0.5755414719 -0.1756509344 H 0.3325750000 0 H7_1 H -0.6471713909 -0.3092058001 0.0477985598 H 0.1201610000 0 S0_1 S -0.5893354543 -0.4401757400 0.0555168682 S2 -0.0456008000 3 C9_1 C -0.5709441172 -0.7057674572 -0.0849302148 C3 -0.4854364000 2 C11_1 C -0.5481138796 -0.5791308131 0.0614531550 C3 0.0995224000 2 C0_1 C -0.5719475730 -0.8359561447 -0.1715225133 C2 0.5043514000 1 C10_1 C -0.5423357435 -0.7131271394 -0.0180375766 C3 -0.1193350000 2 C1_1 C -0.5243769565 -0.5491999866 0.1455744909 C4 -0.1639421000 3 N2_1 N -0.5734809996 -0.9480800446 -0.2434709402 N -0.4826460000 1 H8_1 H -0.5182542603 -0.8152716406 -0.0294139369 H 0.1201610000 0 H1_1 H -0.5201762764 -0.2781826551 0.1661585139 H 0.0677642000 0 H2_1 H -0.5341258383 -0.6840370014 0.1999247005 H 0.0677642000 0 H3_1 H -0.5002007868 -0.6634387739 0.1366643445 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_253 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.0157344155 _cell_length_b 7.7365835772 _cell_length_c 21.7430280885 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.4306335252 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2865977242 0.4676971176 -0.4192070299 S2 -0.0456008000 3 C8_0 C 0.1681092912 0.4247803233 -0.4338744833 C3 0.4517458000 2 C11_0 C 0.2672753970 0.5106428330 -0.5011853820 C3 0.0995224000 2 N0_0 N 0.1303405619 0.3644434160 -0.3889792912 N -0.5066723000 2 C9_0 C 0.1148205732 0.4530476958 -0.5004948940 C3 -0.4854364000 2 C1_0 C 0.3492919730 0.5460327051 -0.5228305064 C4 -0.1639421000 3 C10_0 C 0.1726880473 0.5004388345 -0.5378817355 C3 -0.1193350000 2 C2_0 C 0.1721858955 0.3218576387 -0.3240067859 C3 0.4659746000 2 H0_0 H 0.0584286771 0.3369033121 -0.4061173973 H 0.3325750000 0 C0_0 C 0.0157447886 0.4327418273 -0.5286672548 C2 0.5043514000 1 H1_0 H 0.3794380267 0.6750848683 -0.5081323226 H 0.0677642000 0 H2_0 H 0.3256774881 0.5388294444 -0.5765507834 H 0.0677642000 0 H3_0 H 0.4064691527 0.4511310364 -0.5020515351 H 0.0677642000 0 H8_0 H 0.1430571126 0.5249991200 -0.5904265623 H 0.1201610000 0 C3_0 C 0.1184283212 0.2379363043 -0.2894031390 C3 -0.3694294000 2 C7_0 C 0.2688050604 0.3563749329 -0.2874370467 C3 -0.1393062000 2 N2_0 N -0.0667181908 0.4170924444 -0.5534983062 N -0.4826460000 1 N1_0 N 0.0211332207 0.1871307714 -0.3204376723 N 0.6580224000 2 C4_0 C 0.1605571402 0.1962727527 -0.2225463836 C3 -0.0094750000 2 C6_0 C 0.3090393027 0.3103944986 -0.2220415891 C3 -0.1201610000 2 H7_0 H 0.3132714368 0.4233902067 -0.3099054204 H 0.1201610000 0 O0_0 O -0.0195671011 0.1064250470 -0.2881760048 O1 -0.3770620000 2 O1_0 O -0.0215716971 0.2243720074 -0.3803627532 O1 -0.3770620000 2 C5_0 C 0.2552891234 0.2302476970 -0.1886499108 C3 -0.1201610000 2 H4_0 H 0.1159217194 0.1343818787 -0.1990340901 H 0.1201610000 0 H6_0 H 0.3840492327 0.3385157104 -0.1963911153 H 0.1201610000 0 H5_0 H 0.2885190863 0.1924089694 -0.1374753390 H 0.1201610000 0 C0_1 C 0.3877268507 0.0926349743 -0.4342684639 C2 0.5043514000 1 N2_1 N 0.4650692881 0.1475520493 -0.4116801232 N -0.4826460000 1 C9_1 C 0.2933479936 0.0323981471 -0.4591420511 C3 -0.4854364000 2 C8_1 C 0.2482927226 -0.0388600445 -0.4182291850 C3 0.4517458000 2 C10_1 C 0.2307640818 0.0511345761 -0.5254404730 C3 -0.1193350000 2 S0_1 S 0.1300930405 -0.0789581703 -0.4627818100 S2 -0.0456008000 3 N0_1 N 0.2947745207 -0.0631335975 -0.3524095513 N -0.5066723000 2 C11_1 C 0.1398197036 -0.0010487969 -0.5353082967 C3 0.0995224000 2 H8_1 H 0.2536355296 0.1030115625 -0.5639492186 H 0.1201610000 0 C2_1 C 0.2677082094 -0.1340670073 -0.3040376499 C3 0.4659746000 2 H0_1 H 0.3647392951 -0.0206902637 -0.3337778112 H 0.3325750000 0 C1_1 C 0.0545902457 0.0063406264 -0.5966238076 C4 -0.1639421000 3 C3_1 C 0.3348105959 -0.1450072060 -0.2382213527 C3 -0.3694294000 2 C7_1 C 0.1755618250 -0.1996325974 -0.3149998544 C3 -0.1393062000 2 H1_1 H 0.0735232007 0.0710210972 -0.6353276738 H 0.0677642000 0 H2_1 H 0.0268259946 -0.1227434823 -0.6145559265 H 0.0677642000 0 H3_1 H -0.0031046701 0.0811101329 -0.5891756437 H 0.0677642000 0 N1_1 N 0.4308018534 -0.0851861034 -0.2206525540 N 0.6580224000 2 C4_1 C 0.3081275815 -0.2145327304 -0.1874428444 C3 -0.0094750000 2 C6_1 C 0.1507154877 -0.2672041393 -0.2642810400 C3 -0.1201610000 2 H7_1 H 0.1218005254 -0.2003068688 -0.3639272911 H 0.1201610000 0 O0_1 O 0.4883177403 -0.1132746379 -0.1644285493 O1 -0.3770620000 2 O1_1 O 0.4558356959 -0.0034121331 -0.2626273779 O1 -0.3770620000 2 C5_1 C 0.2167500902 -0.2740887874 -0.1999254816 C3 -0.1201610000 2 H4_1 H 0.3613475788 -0.2159378668 -0.1383282647 H 0.1201610000 0 H6_1 H 0.0788834557 -0.3165705426 -0.2750503434 H 0.1201610000 0 H5_1 H 0.1961957479 -0.3274919333 -0.1604693745 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_254 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2467754321 _cell_length_b 13.9343101509 _cell_length_c 23.6881993958 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.8587215496 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4841582749 0.2207898840 -0.4966621738 S2 -0.0456008000 3 C8_0 C -0.5756575636 0.1417327760 -0.5418911468 C3 0.4517458000 2 C11_0 C -0.5902996859 0.1629725525 -0.4362800784 C3 0.0995224000 2 N0_0 N -0.5350856433 0.1398393425 -0.6001414992 N -0.5066723000 2 C9_0 C -0.6855169405 0.0726903321 -0.5106513961 C3 -0.4854364000 2 C1_0 C -0.5569995173 0.1972889230 -0.3788070398 C4 -0.1639421000 3 C10_0 C -0.6919114882 0.0857870750 -0.4505924348 C3 -0.1193350000 2 C2_0 C -0.4955702034 0.2134402234 -0.6380837345 C3 0.4659746000 2 H0_0 H -0.5391426555 0.0743068031 -0.6205282492 H 0.3325750000 0 C0_0 C -0.7768665166 0.0001001452 -0.5380555062 C2 0.5043514000 1 H1_0 H -0.6526284390 0.1610749729 -0.3460227720 H 0.0677642000 0 H2_0 H -0.5744421016 0.2754670931 -0.3746582454 H 0.0677642000 0 H3_0 H -0.4142429503 0.1795822040 -0.3710938239 H 0.0677642000 0 H8_0 H -0.7720514044 0.0402312816 -0.4193466177 H 0.1201610000 0 C3_0 C -0.4459698860 0.1937896910 -0.6973807527 C3 -0.3694294000 2 C7_0 C -0.5057639059 0.3110786239 -0.6216465001 C3 -0.1393062000 2 N2_0 N -0.8493767591 -0.0584279903 -0.5631803437 N -0.4826460000 1 N1_0 N -0.4406718501 0.0982737534 -0.7201939021 N 0.6580224000 2 C4_0 C -0.4058239952 0.2689104810 -0.7364962663 C3 -0.0094750000 2 C6_0 C -0.4679881262 0.3839354181 -0.6611175677 C3 -0.1201610000 2 H7_0 H -0.5481131465 0.3290913069 -0.5771841979 H 0.1201610000 0 O0_0 O -0.4835744812 0.0282491198 -0.6868831833 O1 -0.3770620000 2 O1_0 O -0.3974521705 0.0858871796 -0.7721593332 O1 -0.3770620000 2 C5_0 C -0.4162870789 0.3634199368 -0.7190035762 C3 -0.1201610000 2 H4_0 H -0.3689631822 0.2498262028 -0.7809297401 H 0.1201610000 0 H6_0 H -0.4786799204 0.4583820457 -0.6469812451 H 0.1201610000 0 H5_0 H -0.3905294767 0.4210706884 -0.7499225574 H 0.1201610000 0 N2_1 N -0.6499094431 0.4425214972 -0.4357509839 N -0.4826460000 1 C0_1 C -0.7225670816 0.5007333097 -0.4610683487 C2 0.5043514000 1 C9_1 C -0.8141521664 0.5728802368 -0.4887358320 C3 -0.4854364000 2 C8_1 C -0.9236607031 0.6423575187 -0.4577444646 C3 0.4517458000 2 C10_1 C -0.8084642059 0.5851266309 -0.5488368196 C3 -0.1193350000 2 S0_1 S -1.0157421015 0.7206859945 -0.5032466924 S2 -0.0456008000 3 N0_1 N -0.9632902944 0.6414852896 -0.3994567234 N -0.5066723000 2 C11_1 C -0.9100905289 0.6621067657 -0.5634314765 C3 0.0995224000 2 H8_1 H -0.7284508286 0.5391950480 -0.5799001890 H 0.1201610000 0 C2_1 C -1.0032662493 0.7156439894 -0.3619643046 C3 0.4659746000 2 H0_1 H -0.9576526558 0.5764261470 -0.3786351803 H 0.3325750000 0 C1_1 C -0.9434965962 0.6958022289 -0.6210192494 C4 -0.1639421000 3 C3_1 C -1.0517881627 0.6968955547 -0.3025149862 C3 -0.3694294000 2 C7_1 C -0.9948147566 0.8129949500 -0.3790015124 C3 -0.1393062000 2 H1_1 H -0.9250105622 0.7738705168 -0.6256026548 H 0.0677642000 0 H2_1 H -1.0865816916 0.6784829421 -0.6285568321 H 0.0677642000 0 H3_1 H -0.8485863185 0.6588969821 -0.6536979036 H 0.0677642000 0 N1_1 N -1.0537431929 0.6018805374 -0.2790616283 N 0.6580224000 2 C4_1 C -1.0937902744 0.7725064926 -0.2638748017 C3 -0.0094750000 2 C6_1 C -1.0341679226 0.8863879700 -0.3399619760 C3 -0.1201610000 2 H7_1 H -0.9527621239 0.8304149831 -0.4235658033 H 0.1201610000 0 O0_1 O -1.0092925695 0.5315280768 -0.3119626354 O1 -0.3770620000 2 O1_1 O -1.0954256112 0.5903068733 -0.2269460450 O1 -0.3770620000 2 C5_1 C -1.0857927009 0.8667076453 -0.2819773816 C3 -0.1201610000 2 H4_1 H -1.1300508660 0.7541011816 -0.2193147117 H 0.1201610000 0 H6_1 H -1.0250495491 0.9606136192 -0.3545500520 H 0.1201610000 0 H5_1 H -1.1130174243 0.9247881454 -0.2514229675 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_255 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6750308375 _cell_length_b 8.1812414893 _cell_length_c 21.5256059942 _cell_angle_alpha 98.9726789316 _cell_angle_beta 92.1382680436 _cell_angle_gamma 62.4675843891 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0200746565 0.9186470114 0.7567709795 S2 -0.0456008000 3 C8_0 C -0.1543943042 1.1495502467 0.7756118374 C3 0.4517458000 2 C11_0 C -0.0524671340 0.9026472190 0.6795601680 C3 0.0995224000 2 N0_0 N -0.1889949535 1.2618163976 0.8328639727 N -0.5066723000 2 C9_0 C -0.2655945946 1.2110908856 0.7230668177 C3 -0.4854364000 2 C1_0 C 0.0473088968 0.7245682803 0.6347646577 C4 -0.1639421000 3 C10_0 C -0.2056324405 1.0685207942 0.6692911661 C3 -0.1193350000 2 C2_0 C -0.0991468647 1.2308773991 0.8892464902 C3 0.4659746000 2 H0_0 H -0.3104670400 1.3926687082 0.8370540458 H 0.3325750000 0 C0_0 C -0.4229610031 1.3915953776 0.7242776228 C2 0.5043514000 1 H1_0 H 0.0134196019 0.6170343507 0.6474393934 H 0.0677642000 0 H2_0 H 0.2077758056 0.6688343910 0.6343743355 H 0.0677642000 0 H3_0 H -0.0028582510 0.7479655581 0.5870199839 H 0.0677642000 0 H8_0 H -0.2767311370 1.0907141388 0.6245894940 H 0.1201610000 0 C3_0 C -0.1796758209 1.3699534807 0.9442369818 C3 -0.3694294000 2 C7_0 C 0.0741428150 1.0668513681 0.8966698542 C3 -0.1393062000 2 N2_0 N -0.5566721125 1.5404755401 0.7256362572 N -0.4826460000 1 N1_0 N -0.3571124049 1.5411696567 0.9440417396 N 0.6580224000 2 C4_0 C -0.0857803267 1.3424565064 1.0017281083 C3 -0.0094750000 2 C6_0 C 0.1648848677 1.0431585930 0.9537509647 C3 -0.1201610000 2 H7_0 H 0.1426285406 0.9566959232 0.8567260330 H 0.1201610000 0 O0_0 O -0.4426049297 1.5788870796 0.8927099646 O1 -0.3770620000 2 O1_0 O -0.4248145804 1.6510801675 0.9943240651 O1 -0.3770620000 2 C5_0 C 0.0856233732 1.1819211483 1.0067234169 C3 -0.1201610000 2 H4_0 H -0.1508693538 1.4504699441 1.0422759386 H 0.1201610000 0 H6_0 H 0.2992810863 0.9145273392 0.9568446846 H 0.1201610000 0 H5_0 H 0.1556328776 1.1647914710 1.0517857193 H 0.1201610000 0 O0_1 O 0.0130536779 0.4638471756 0.7446598591 O1 -0.3770620000 2 N1_1 N 0.1080728405 0.4308309573 0.7947091370 N 0.6580224000 2 O1_1 O 0.0538945547 0.5483767706 0.8436224949 O1 -0.3770620000 2 C3_1 C 0.2778493136 0.2533323493 0.7952984432 C3 -0.3694294000 2 C2_1 C 0.3443778341 0.1078028000 0.7417896286 C3 0.4659746000 2 C4_1 C 0.3756005035 0.2247251844 0.8521496653 C3 -0.0094750000 2 N0_1 N 0.2543681134 0.1405366517 0.6855103937 N -0.5066723000 2 C7_1 C 0.5017234659 -0.0657546065 0.7505802093 C3 -0.1393062000 2 C5_1 C 0.5326828993 0.0546440845 0.8583793448 C3 -0.1201610000 2 H4_1 H 0.3238650233 0.3389054311 0.8913009289 H 0.1201610000 0 C8_1 C 0.2985289880 0.0351793350 0.6268186224 C3 0.4517458000 2 H0_1 H 0.1327329832 0.2713313099 0.6901853096 H 0.3325750000 0 C6_1 C 0.5933672672 -0.0921483551 0.8074487492 C3 -0.1201610000 2 H7_1 H 0.5492424981 -0.1843143978 0.7129087344 H 0.1201610000 0 H5_1 H 0.6049358531 0.0358852690 0.9030641736 H 0.1201610000 0 S0_1 S 0.5068689179 -0.1726053153 0.6027193367 S2 -0.0456008000 3 C9_1 C 0.1766753068 0.0899597104 0.5757337008 C3 -0.4854364000 2 H6_1 H 0.7139103526 -0.2288406228 0.8120587064 H 0.1201610000 0 C11_1 C 0.4355595227 -0.1860486916 0.5250908105 C3 0.0995224000 2 C0_1 C -0.0031744245 0.2546629360 0.5809535744 C2 0.5043514000 1 C10_1 C 0.2570919037 -0.0375973501 0.5186505493 C3 -0.1193350000 2 C1_1 C 0.5666677616 -0.3409855587 0.4756454246 C4 -0.1639421000 3 N2_1 N -0.1523573140 0.3927037415 0.5857137349 N -0.4826460000 1 H8_1 H 0.1823524186 -0.0173308105 0.4744705203 H 0.1201610000 0 H1_1 H 0.4783509990 -0.3702511921 0.4384850185 H 0.0677642000 0 H2_1 H 0.6681245433 -0.3035068236 0.4539813245 H 0.0677642000 0 H3_1 H 0.6565153473 -0.4693475935 0.4951732914 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_256 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3236164660 _cell_length_b 9.5333424619 _cell_length_c 16.0742639291 _cell_angle_alpha 78.7095740172 _cell_angle_beta 75.6983675025 _cell_angle_gamma 96.5402508896 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5608317215 0.7610000276 0.7693237962 S2 -0.0456008000 3 C8_0 C 0.7062379091 0.6704122462 0.8070727026 C3 0.4517458000 2 C11_0 C 0.7130198499 0.9068605871 0.7035179710 C3 0.0995224000 2 N0_0 N 0.6771745841 0.5369427430 0.8634845509 N -0.5066723000 2 C9_0 C 0.8681484645 0.7536604407 0.7702290505 C3 -0.4854364000 2 C1_0 C 0.6633815461 1.0306182795 0.6482899105 C4 -0.1639421000 3 C10_0 C 0.8694734610 0.8868494566 0.7111236467 C3 -0.1193350000 2 C2_0 C 0.5330123810 0.4395260734 0.9071480641 C3 0.4659746000 2 H0_0 H 0.7817019501 0.4980238237 0.8770277075 H 0.3325750000 0 C0_0 C 1.0094995290 0.7071019258 0.7930292358 C2 0.5043514000 1 H1_0 H 0.6895141221 1.1314061166 0.6697519477 H 0.0677642000 0 H2_0 H 0.5289212378 1.0108163525 0.6522587795 H 0.0677642000 0 H3_0 H 0.7337284330 1.0487029506 0.5785793403 H 0.0677642000 0 H8_0 H 0.9850375069 0.9618927095 0.6747042423 H 0.1201610000 0 C3_0 C 0.5423021865 0.3010270495 0.9587777997 C3 -0.3694294000 2 C7_0 C 0.3709140635 0.4677502318 0.9050141935 C3 -0.1393062000 2 N2_0 N 1.1225446598 0.6645288342 0.8151752699 N -0.4826460000 1 N1_0 N 0.6982078958 0.2596897427 0.9680802009 N 0.6580224000 2 C4_0 C 0.3955676441 0.1985490421 1.0029190573 C3 -0.0094750000 2 C6_0 C 0.2280162066 0.3662971028 0.9503210117 C3 -0.1201610000 2 H7_0 H 0.3537824450 0.5706648822 0.8678993931 H 0.1201610000 0 O0_0 O 0.8334422536 0.3511006020 0.9337886731 O1 -0.3770620000 2 O1_0 O 0.6990881292 0.1350303004 1.0098850787 O1 -0.3770620000 2 C5_0 C 0.2395217514 0.2301225024 0.9988487546 C3 -0.1201610000 2 H4_0 H 0.4094339110 0.0941706268 1.0395474145 H 0.1201610000 0 H6_0 H 0.1053876375 0.3925340503 0.9470923040 H 0.1201610000 0 H5_0 H 0.1266875035 0.1497686562 1.0322556827 H 0.1201610000 0 H6_1 H 0.4322669214 1.0756280668 0.8229428283 H 0.1201610000 0 C6_1 C 0.3348226846 1.1292785755 0.8024948705 C3 -0.1201610000 2 C5_1 C 0.1660558747 1.0600818937 0.8349305824 C3 -0.1201610000 2 C7_1 C 0.3797122303 1.2662540783 0.7467390392 C3 -0.1393062000 2 C4_1 C 0.0431083632 1.1319033422 0.8117653381 C3 -0.0094750000 2 H5_1 H 0.1344398782 0.9526024581 0.8790483548 H 0.1201610000 0 C2_1 C 0.2578319334 1.3422636464 0.7201393988 C3 0.4659746000 2 H7_1 H 0.5112308552 1.3176513200 0.7262815282 H 0.1201610000 0 C3_1 C 0.0854953417 1.2713662827 0.7550274994 C3 -0.3694294000 2 H4_1 H -0.0894140422 1.0838972093 0.8365501585 H 0.1201610000 0 N0_1 N 0.2987054074 1.4776694110 0.6644923030 N -0.5066723000 2 N1_1 N -0.0508843785 1.3360157519 0.7340956774 N 0.6580224000 2 C8_1 C 0.4510864308 1.5595019698 0.6157162471 C3 0.4517458000 2 H0_1 H 0.1921144323 1.5210604921 0.6594417070 H 0.3325750000 0 O0_1 O -0.1969287893 1.2653859276 0.7622216743 O1 -0.3770620000 2 O1_1 O -0.0210208971 1.4642925032 0.6863950090 O1 -0.3770620000 2 S0_1 S 0.6438112466 1.5019240014 0.5968690709 S2 -0.0456008000 3 C9_1 C 0.4709164900 1.7046118061 0.5698482140 C3 -0.4854364000 2 C11_1 C 0.7496902422 1.6682233479 0.5282318451 C3 0.0995224000 2 C0_1 C 0.3410649848 1.7876990494 0.5764018027 C2 0.5043514000 1 C10_1 C 0.6408269031 1.7636639073 0.5198119299 C3 -0.1193350000 2 C1_1 C 0.9361235777 1.6951507153 0.4911687627 C4 -0.1639421000 3 N2_1 N 0.2376228846 1.8618595446 0.5810528209 N -0.4826460000 1 H8_1 H 0.6803501206 1.8751363624 0.4809268469 H 0.1201610000 0 H1_1 H 0.9754265764 1.8016674998 0.4446503340 H 0.0677642000 0 H2_1 H 1.0001537468 1.6972195537 0.5431825029 H 0.0677642000 0 H3_1 H 0.9802713101 1.6131151321 0.4557691571 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_257 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.8464941075 _cell_length_b 3.9244950500 _cell_length_c 29.2604962495 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.5594820220 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8599925195 0.4529522589 0.0410425358 S2 -0.0456008000 3 C8_0 C -0.8490562320 0.3143850208 0.0913051372 C3 0.4517458000 2 C11_0 C -0.9376233686 0.5975117442 0.0883577331 C3 0.0995224000 2 N0_0 N -0.7954272751 0.1562574976 0.0837476455 N -0.5066723000 2 C9_0 C -0.9040571945 0.3867408627 0.1433705848 C3 -0.4854364000 2 C1_0 C -0.9771033256 0.7426672620 0.0688634837 C4 -0.1639421000 3 C10_0 C -0.9540061737 0.5466491796 0.1408500650 C3 -0.1193350000 2 C2_0 C -0.7402108297 0.0368144405 0.0375483246 C3 0.4659746000 2 H0_0 H -0.7964085937 0.0972057341 0.1187494493 H 0.3325750000 0 C0_0 C -0.9090882672 0.2930916839 0.1921124500 C2 0.5043514000 1 H1_0 H -1.0209413063 0.8590969402 0.1033624774 H 0.0677642000 0 H2_0 H -0.9917114557 0.5444201556 0.0511094162 H 0.0677642000 0 H3_0 H -0.9503918349 0.9366836080 0.0370275996 H 0.0677642000 0 H8_0 H -1.0002021787 0.6188754738 0.1774018421 H 0.1201610000 0 C3_0 C -0.6926630855 -0.1400058058 0.0419480787 C3 -0.3694294000 2 C7_0 C -0.7268351162 0.0747351185 -0.0157828910 C3 -0.1393062000 2 N2_0 N -0.9119542699 0.2083982993 0.2317938365 N -0.4826460000 1 N1_0 N -0.7019090074 -0.2206317018 0.0934865706 N 0.6580224000 2 C4_0 C -0.6350975823 -0.2566851292 -0.0050812489 C3 -0.0094750000 2 C6_0 C -0.6701296501 -0.0444431487 -0.0613658819 C3 -0.1201610000 2 H7_0 H -0.7611280673 0.1988677828 -0.0223274182 H 0.1201610000 0 O0_0 O -0.7516082565 -0.1108518106 0.1372605994 O1 -0.3770620000 2 O1_0 O -0.6613653150 -0.4018184256 0.0946745007 O1 -0.3770620000 2 C5_0 C -0.6233352382 -0.2088300074 -0.0565156329 C3 -0.1201610000 2 H4_0 H -0.6012602250 -0.3897073236 0.0011649572 H 0.1201610000 0 H6_0 H -0.6619143736 -0.0087204482 -0.1016318698 H 0.1201610000 0 H5_0 H -0.5792981708 -0.3019802777 -0.0930575643 H 0.1201610000 0 O0_1 O -0.8453362908 -0.0377414036 -0.0587212057 O1 -0.3770620000 2 N1_1 N -0.8004579398 0.0537479119 -0.1052474016 N 0.6580224000 2 O1_1 O -0.7517650013 0.2123543275 -0.1124033161 O1 -0.3770620000 2 C3_1 C -0.8039810543 -0.0177916582 -0.1515162903 C3 -0.3694294000 2 C2_1 C -0.7540093009 0.0757377640 -0.2064791432 C3 0.4659746000 2 C4_1 C -0.8602344370 -0.1837840157 -0.1403933863 C3 -0.0094750000 2 N0_1 N -0.6991761915 0.2343737527 -0.2166790705 N -0.5066723000 2 C7_1 C -0.7646325177 -0.0075698436 -0.2479072934 C3 -0.1393062000 2 C5_1 C -0.8690707754 -0.2565052049 -0.1819265248 C3 -0.1201610000 2 H4_1 H -0.8959727497 -0.2505414385 -0.0979769818 H 0.1201610000 0 C8_1 C -0.6456646461 0.3547956221 -0.2641564099 C3 0.4517458000 2 H0_1 H -0.7005188834 0.2677543773 -0.1809203676 H 0.3325750000 0 C6_1 C -0.8205780217 -0.1677276297 -0.2358917674 C3 -0.1201610000 2 H7_1 H -0.7283370751 0.0496283126 -0.2905816986 H 0.1201610000 0 H5_1 H -0.9124382786 -0.3843894668 -0.1736025693 H 0.1201610000 0 S0_1 S -0.6364962464 0.3981140711 -0.3267025805 S2 -0.0456008000 3 C9_1 C -0.5906261442 0.4778075180 -0.2672497164 C3 -0.4854364000 2 H6_1 H -0.8264955888 -0.2283189754 -0.2691276779 H 0.1201610000 0 C11_1 C -0.5600729805 0.5740361041 -0.3572262640 C3 0.0995224000 2 C0_1 C -0.5848267604 0.4790288245 -0.2219459600 C2 0.5043514000 1 C10_1 C -0.5423959893 0.6011350237 -0.3205603563 C3 -0.1193350000 2 C1_1 C -0.5237698144 0.6750236961 -0.4161238710 C4 -0.1639421000 3 N2_1 N -0.5811360185 0.4792657818 -0.1837159574 N -0.4826460000 1 H8_1 H -0.4966968715 0.7066424458 -0.3301803561 H 0.1201610000 0 H1_1 H -0.5140067061 0.4557874434 -0.4431121880 H 0.0677642000 0 H2_1 H -0.5508400956 0.8621612357 -0.4237977800 H 0.0677642000 0 H3_1 H -0.4772541488 0.7850933771 -0.4279922374 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_258 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 17.6964471950 _cell_length_b 4.1291644875 _cell_length_c 36.8223424089 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.2425166922 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7590163873 0.8744338881 0.9522806272 S2 -0.0456008000 3 C8_0 C 0.8178589656 0.9722135071 1.0039303205 C3 0.4517458000 2 C11_0 C 0.8320035747 1.0573999165 0.9395737815 C3 0.0995224000 2 N0_0 N 0.7997853892 0.8917143458 1.0349904701 N -0.5066723000 2 C9_0 C 0.8913379584 1.1480980867 1.0106111566 C3 -0.4854364000 2 C1_0 C 0.8175910581 1.0514343758 0.8962753018 C4 -0.1639421000 3 C10_0 C 0.8981982274 1.1914897405 0.9737415028 C3 -0.1193350000 2 C2_0 C 0.7357143776 0.7093788256 1.0356613127 C3 0.4659746000 2 H0_0 H 0.8435762375 0.9647562309 1.0646213320 H 0.3325750000 0 C0_0 C 0.9500235495 1.2711475457 1.0496362626 C2 0.5043514000 1 H1_0 H 0.8220916430 0.8043700486 0.8863044865 H 0.0677642000 0 H2_0 H 0.8673787698 1.1964677517 0.8941948649 H 0.0677642000 0 H3_0 H 0.7543630948 1.1470540065 0.8742085951 H 0.0677642000 0 H8_0 H 0.9506387586 1.3200462491 0.9726144786 H 0.1201610000 0 C3_0 C 0.7375880203 0.6371055268 1.0741819487 C3 -0.3694294000 2 C7_0 C 0.6658643540 0.5846152057 0.9998078665 C3 -0.1393062000 2 N2_0 N 0.9976191391 1.3778426873 1.0820219002 N -0.4826460000 1 N1_0 N 0.8027178247 0.7606523983 1.1128556984 N 0.6580224000 2 C4_0 C 0.6738247195 0.4444111281 1.0756269573 C3 -0.0094750000 2 C6_0 C 0.6032854463 0.3962946404 1.0019246582 C3 -0.1201610000 2 H7_0 H 0.6591044721 0.6407845698 0.9695894465 H 0.1201610000 0 O0_0 O 0.8013444802 0.6892618109 1.1453673300 O1 -0.3770620000 2 O1_0 O 0.8601959406 0.9444783457 1.1130056335 O1 -0.3770620000 2 C5_0 C 0.6069947904 0.3228794921 1.0399424511 C3 -0.1201610000 2 H4_0 H 0.6784017888 0.3908628218 1.1054635679 H 0.1201610000 0 H6_0 H 0.5511353117 0.3041142452 0.9733167793 H 0.1201610000 0 H5_0 H 0.5584170183 0.1733071832 1.0419238613 H 0.1201610000 0 H4_1 H 0.6067955446 1.2766335746 0.8969966619 H 0.1201610000 0 C4_1 C 0.5590804671 1.3799386542 0.8679746257 C3 -0.0094750000 2 C3_1 C 0.4722152114 1.3132327728 0.8556425711 C3 -0.3694294000 2 C5_1 C 0.5817148747 1.5670386099 0.8436690329 C3 -0.1201610000 2 N1_1 N 0.4546949382 1.1107999746 0.8821814144 N 0.6580224000 2 C2_1 C 0.4055116990 1.4391821005 0.8177587260 C3 0.4659746000 2 C6_1 C 0.5169341722 1.6933035714 0.8064101128 C3 -0.1201610000 2 H5_1 H 0.6486916001 1.6176689913 0.8528211150 H 0.1201610000 0 O0_1 O 0.3775092423 1.0478770929 0.8727621404 O1 -0.3770620000 2 O1_1 O 0.5154940074 0.9966166208 0.9141230388 O1 -0.3770620000 2 N0_1 N 0.3204997673 1.3811683042 0.8056678787 N -0.5066723000 2 C7_1 C 0.4313857870 1.6312245446 0.7938224721 C3 -0.1393062000 2 H6_1 H 0.5350026262 1.8478402701 0.7877945655 H 0.1201610000 0 C8_1 C 0.2502540049 1.4802890117 0.7694847927 C3 0.4517458000 2 H0_1 H 0.3103776117 1.2649284749 0.8277098973 H 0.3325750000 0 H7_1 H 0.3827044986 1.7371708807 0.7652572525 H 0.1201610000 0 S0_1 S 0.1658495660 1.6735178802 0.7715641901 S2 -0.0456008000 3 C9_1 C 0.2322585360 1.4383821820 0.7285166643 C3 -0.4854364000 2 C11_1 C 0.1061439544 1.6972019339 0.7184278294 C3 0.0995224000 2 C0_1 C 0.2864318490 1.2689676365 0.7167190095 C2 0.5043514000 1 C10_1 C 0.1502256877 1.5656530413 0.6998069220 C3 -0.1193350000 2 C1_1 C 0.0179362176 1.8369475167 0.6984211606 C4 -0.1639421000 3 N2_1 N 0.3306117047 1.1234106405 0.7069120910 N -0.4826460000 1 H8_1 H 0.1240245123 1.5538092190 0.6664615995 H 0.1201610000 0 H1_1 H -0.0008853793 1.9036217238 0.6664945753 H 0.0677642000 0 H2_1 H 0.0132112790 2.0548955468 0.7143220906 H 0.0677642000 0 H3_1 H -0.0299853057 1.6621842732 0.6974682270 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_259 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9803565780 _cell_length_b 25.7934264682 _cell_length_c 8.0354239617 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.9374207000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4859855953 0.7194879029 -0.1852683883 S2 -0.0456008000 3 C8_0 C -0.5710820098 0.6831238462 -0.2846055668 C3 0.4517458000 2 C11_0 C -0.3597452201 0.7077916882 -0.3506535905 C3 0.0995224000 2 N0_0 N -0.6898383262 0.6787520676 -0.2275048249 N -0.5066723000 2 C9_0 C -0.5026010005 0.6631775352 -0.4417444488 C3 -0.4854364000 2 C1_0 C -0.2459452758 0.7291659100 -0.3417363054 C4 -0.1639421000 3 C10_0 C -0.3828985333 0.6775774071 -0.4769220782 C3 -0.1193350000 2 C2_0 C -0.7630545027 0.6833215288 -0.0633221415 C3 0.4659746000 2 H0_0 H -0.7351913200 0.6733809826 -0.3183440460 H 0.3325750000 0 C0_0 C -0.5469334536 0.6326649292 -0.5545064628 C2 0.5043514000 1 H1_0 H -0.2240753277 0.7175466967 -0.2229898193 H 0.0677642000 0 H2_0 H -0.2445679756 0.7717601060 -0.3485136957 H 0.0677642000 0 H3_0 H -0.1769645800 0.7146772811 -0.4521129934 H 0.0677642000 0 H8_0 H -0.3174284681 0.6651100275 -0.5932018129 H 0.1201610000 0 C3_0 C -0.8862521957 0.6868466211 -0.0352635525 C3 -0.3694294000 2 C7_0 C -0.7219612110 0.6836143790 0.0852765111 C3 -0.1393062000 2 N2_0 N -0.5823436206 0.6074159139 -0.6500026537 N -0.4826460000 1 N1_0 N -0.9391412531 0.6869213624 -0.1751972352 N 0.6580224000 2 C4_0 C -0.9615652737 0.6902781723 0.1330992631 C3 -0.0094750000 2 C6_0 C -0.7975552592 0.6873343364 0.2497220843 C3 -0.1201610000 2 H7_0 H -0.6295934763 0.6786982566 0.0710424732 H 0.1201610000 0 O0_0 O -0.8754674507 0.6812861071 -0.3292968416 O1 -0.3770620000 2 O1_0 O -1.0459909320 0.6925284385 -0.1435745526 O1 -0.3770620000 2 C5_0 C -0.9181048439 0.6907972093 0.2753517834 C3 -0.1201610000 2 H4_0 H -1.0543662591 0.6917751793 0.1464239323 H 0.1201610000 0 H6_0 H -0.7626124277 0.6862434961 0.3610991984 H 0.1201610000 0 H5_0 H -0.9758122312 0.6930141797 0.4062756387 H 0.1201610000 0 C9_1 C -0.3456565562 0.5859872520 -0.1000808653 C3 -0.4854364000 2 C0_1 C -0.3008983804 0.6119487434 0.0217073184 C2 0.5043514000 1 C8_1 C -0.2750361691 0.5704255101 -0.2623953192 C3 0.4517458000 2 C10_1 C -0.4640077832 0.5701019214 -0.0700745551 C3 -0.1193350000 2 N2_1 N -0.2618554287 0.6325740053 0.1228790254 N -0.4826460000 1 S0_1 S -0.3565435461 0.5363604926 -0.3726366872 S2 -0.0456008000 3 N0_1 N -0.1569745373 0.5772140241 -0.3142011667 N -0.5066723000 2 C11_1 C -0.4837578595 0.5429300949 -0.2052392862 C3 0.0995224000 2 H8_1 H -0.5303978860 0.5783746271 0.0501936381 H 0.1201610000 0 C2_1 C -0.0781794303 0.5696487628 -0.4725447997 C3 0.4659746000 2 H0_1 H -0.1159225102 0.5842982023 -0.2187873039 H 0.3325750000 0 C1_1 C -0.5941553556 0.5199698179 -0.2223858960 C4 -0.1639421000 3 C3_1 C 0.0437862479 0.5669097182 -0.4880866924 C3 -0.3694294000 2 C7_1 C -0.1118683251 0.5648970637 -0.6268514423 C3 -0.1393062000 2 H1_1 H -0.6257507224 0.5392217601 -0.3226079026 H 0.0677642000 0 H2_1 H -0.5841260446 0.4784781635 -0.2544075326 H 0.0677642000 0 H3_1 H -0.6616805777 0.5239979966 -0.0990663593 H 0.0677642000 0 N1_1 N 0.0890006011 0.5703442637 -0.3411613282 N 0.6580224000 2 C4_1 C 0.1251149600 0.5599004641 -0.6503973910 C3 -0.0094750000 2 C6_1 C -0.0308255836 0.5570601947 -0.7847384614 C3 -0.1201610000 2 H7_1 H -0.2027780521 0.5692649532 -0.6233555370 H 0.1201610000 0 O0_1 O 0.1952247684 0.5661466473 -0.3613236190 O1 -0.3770620000 2 O1_1 O 0.0193771849 0.5776368096 -0.1919879227 O1 -0.3770620000 2 C5_1 C 0.0884472352 0.5543183327 -0.7979952045 C3 -0.1201610000 2 H4_1 H 0.2167797000 0.5595473857 -0.6547426536 H 0.1201610000 0 H6_1 H -0.0599840260 0.5543114983 -0.9011866436 H 0.1201610000 0 H5_1 H 0.1509000489 0.5494252112 -0.9243938188 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_260 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.3518565449 _cell_length_b 8.7369651572 _cell_length_c 19.0259438224 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6565895142 0.0467556868 0.2544795381 S2 -0.0456008000 3 C8_0 C -0.7366930072 -0.0414663035 0.2001434115 C3 0.4517458000 2 C11_0 C -0.7425931324 0.1278693473 0.3071568382 C3 0.0995224000 2 N0_0 N -0.7179873082 -0.1370927424 0.1450281167 N -0.5066723000 2 C9_0 C -0.8276045266 -0.0073505964 0.2225947786 C3 -0.4854364000 2 C1_0 C -0.7151845300 0.2217594315 0.3693321528 C4 -0.1639421000 3 C10_0 C -0.8293948968 0.0887448061 0.2834630092 C3 -0.1193350000 2 C2_0 C -0.6375391133 -0.1661688554 0.1085504220 C3 0.4659746000 2 H0_0 H -0.7733868237 -0.1991046846 0.1246258362 H 0.3325750000 0 C0_0 C -0.9066245787 -0.0641358888 0.1870213570 C2 0.5043514000 1 H1_0 H -0.6482379176 0.2801025894 0.3614501855 H 0.0677642000 0 H2_0 H -0.7096811109 0.1502044132 0.4167553449 H 0.0677642000 0 H3_0 H -0.7682533549 0.3092263620 0.3796710853 H 0.0677642000 0 H8_0 H -0.8935469218 0.1253184832 0.3088801727 H 0.1201610000 0 C3_0 C -0.6359322756 -0.2834180756 0.0558163338 C3 -0.3694294000 2 C7_0 C -0.5539915702 -0.0839790821 0.1191630077 C3 -0.1393062000 2 N2_0 N -0.9706335366 -0.1129982097 0.1560033703 N -0.4826460000 1 N1_0 N -0.7164466100 -0.3720365671 0.0383802162 N 0.6580224000 2 C4_0 C -0.5542884354 -0.3156451666 0.0178805268 C3 -0.0094750000 2 C6_0 C -0.4745423902 -0.1170980025 0.0807592998 C3 -0.1201610000 2 H7_0 H -0.5530251100 0.0124186912 0.1553271141 H 0.1201610000 0 O0_0 O -0.7945234231 -0.3367169086 0.0652163732 O1 -0.3770620000 2 O1_0 O -0.7090699921 -0.4824688241 -0.0027883966 O1 -0.3770620000 2 C5_0 C -0.4735853877 -0.2343513110 0.0303263291 C3 -0.1201610000 2 H4_0 H -0.5570983920 -0.4036437983 -0.0224579289 H 0.1201610000 0 H6_0 H -0.4123345258 -0.0476252149 0.0887766766 H 0.1201610000 0 H5_0 H -0.4110590035 -0.2579714903 -0.0000085606 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_261 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.6131574141 _cell_length_b 3.8747714814 _cell_length_c 15.1060686232 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.5532995957 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0808941912 0.9403989056 0.2853644326 S2 -0.0456008000 3 C8_0 C 0.0759439963 1.0582462292 0.1743251503 C3 0.4517458000 2 C11_0 C 0.1013168588 1.0765096421 0.2908301533 C3 0.0995224000 2 N0_0 N 0.0610408407 1.0182677972 0.1201556965 N -0.5066723000 2 C9_0 C 0.0897769525 1.2049554053 0.1433701314 C3 -0.4854364000 2 C1_0 C 0.1131864670 1.0443731359 0.3754748055 C4 -0.1639421000 3 C10_0 C 0.1040549674 1.2103109273 0.2105367187 C3 -0.1193350000 2 C2_0 C 0.0462614205 0.8798101652 0.1353008657 C3 0.4659746000 2 H0_0 H 0.0604166599 1.1007555569 0.0543429555 H 0.3325750000 0 C0_0 C 0.0892139837 1.3367663492 0.0561950065 C2 0.5043514000 1 H1_0 H 0.1152263132 0.7738441986 0.3959121849 H 0.0677642000 0 H2_0 H 0.1084679144 1.1783518819 0.4305877096 H 0.0677642000 0 H3_0 H 0.1251620831 1.1571367857 0.3663684314 H 0.0677642000 0 H8_0 H 0.1159651031 1.3112705276 0.1987615663 H 0.1201610000 0 C3_0 C 0.0326556767 0.8583433481 0.0634885577 C3 -0.3694294000 2 C7_0 C 0.0434583155 0.7525449482 0.2194225515 C3 -0.1393062000 2 N2_0 N 0.0884958843 1.4508080698 -0.0161467846 N -0.4826460000 1 N1_0 N 0.0335964536 0.9801999682 -0.0253880904 N 0.6580224000 2 C4_0 C 0.0173940491 0.7186315275 0.0779430602 C3 -0.0094750000 2 C6_0 C 0.0283677916 0.6111321040 0.2316801170 C3 -0.1201610000 2 H7_0 H 0.0531299243 0.7677741731 0.2771329231 H 0.1201610000 0 O0_0 O 0.0214793406 0.9389216625 -0.0852404349 O1 -0.3770620000 2 O1_0 O 0.0466627500 1.1302725925 -0.0413451371 O1 -0.3770620000 2 C5_0 C 0.0151483602 0.5935018425 0.1608468799 C3 -0.1201610000 2 H4_0 H 0.0074230847 0.7168286624 0.0216807277 H 0.1201610000 0 H6_0 H 0.0269008344 0.5163946084 0.2979403061 H 0.1201610000 0 H5_0 H 0.0032482551 0.4842239622 0.1702312244 H 0.1201610000 0 H8_1 H 0.1344582230 0.6813523546 0.2608101582 H 0.1201610000 0 C10_1 C 0.1463335558 0.7856657093 0.2495242987 C3 -0.1193350000 2 C9_1 C 0.1605398216 0.7938903999 0.3171024883 C3 -0.4854364000 2 C11_1 C 0.1490961818 0.9213996262 0.1694735935 C3 0.0995224000 2 C0_1 C 0.1611222753 0.6620862718 0.4042797483 C2 0.5043514000 1 C8_1 C 0.1743314922 0.9449107401 0.2867469685 C3 0.4517458000 2 S0_1 S 0.1694588410 1.0625979154 0.1756602452 S2 -0.0456008000 3 C1_1 C 0.1372734293 0.9516614648 0.0846060779 C4 -0.1639421000 3 N2_1 N 0.1619223478 0.5483601291 0.4766937148 N -0.4826460000 1 N0_1 N 0.1890454730 0.9937932780 0.3420125660 N -0.5066723000 2 H1_1 H 0.1253199953 0.8374049297 0.0935435883 H 0.0677642000 0 H2_1 H 0.1351633219 1.2218209464 0.0640039017 H 0.0677642000 0 H3_1 H 0.1420695144 0.8180301535 0.0296882160 H 0.0677642000 0 C2_1 C 0.2037182353 1.1404540130 0.3278842494 C3 0.4659746000 2 H0_1 H 0.1894253061 0.9215927256 0.4084985847 H 0.3325750000 0 C3_1 C 0.2168473165 1.1855063748 0.4015176884 C3 -0.3694294000 2 C7_1 C 0.2068407377 1.2524249861 0.2429509712 C3 -0.1393062000 2 N1_1 N 0.2157717948 1.0648464336 0.4902454842 N 0.6580224000 2 C4_1 C 0.2317786742 1.3450268565 0.3886975385 C3 -0.0094750000 2 C6_1 C 0.2216980448 1.4068601326 0.2317968774 C3 -0.1201610000 2 H7_1 H 0.1976797094 1.2119139245 0.1838434890 H 0.1201610000 0 O0_1 O 0.2277582132 1.1086283992 0.5506564758 O1 -0.3770620000 2 O1_1 O 0.2027690064 0.9111635389 0.5056359520 O1 -0.3770620000 2 C5_1 C 0.2342507220 1.4569843992 0.3049405363 C3 -0.1201610000 2 H4_1 H 0.2413758464 1.3766716115 0.4461454446 H 0.1201610000 0 H6_1 H 0.2235364842 1.4886050949 0.1649535179 H 0.1201610000 0 H5_1 H 0.2458778789 1.5808851843 0.2963706160 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_262 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.8670992751 _cell_length_b 3.8865352042 _cell_length_c 76.6799874613 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7017502563 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2649295880 0.8507405709 -0.0803038581 S2 -0.0456008000 3 C8_0 C 0.3708143705 0.8217932357 -0.0753414000 C3 0.4517458000 2 C11_0 C 0.2790955699 0.6677523540 -0.1008221222 C3 0.0995224000 2 N0_0 N 0.4095595990 0.9245634103 -0.0602735848 N -0.5066723000 2 C9_0 C 0.4152579643 0.6701114514 -0.0892294594 C3 -0.4854364000 2 C1_0 C 0.2063591090 0.6105583390 -0.1127096174 C4 -0.1639421000 3 C10_0 C 0.3619540121 0.5856661088 -0.1035403094 C3 -0.1193350000 2 C2_0 C 0.3797927442 1.0874997435 -0.0456403221 C3 0.4659746000 2 H0_0 H 0.4736681281 0.8756017314 -0.0593034661 H 0.3325750000 0 C0_0 C 0.5023765355 0.6035577664 -0.0887436912 C2 0.5043514000 1 H1_0 H 0.1762214434 0.8532058110 -0.1165543790 H 0.0677642000 0 H2_0 H 0.1575115257 0.4518159584 -0.1064473548 H 0.0677642000 0 H3_0 H 0.2282891807 0.4796982590 -0.1245816810 H 0.0677642000 0 H8_0 H 0.3852955570 0.4675078868 -0.1154741927 H 0.1201610000 0 C3_0 C 0.4360515500 1.1647470733 -0.0315653078 C3 -0.3694294000 2 C7_0 C 0.2948561777 1.1886268022 -0.0434562940 C3 -0.1393062000 2 N2_0 N 0.5747821791 0.5458257069 -0.0882226965 N -0.4826460000 1 N1_0 N 0.5240870775 1.0805008353 -0.0320264723 N 0.6580224000 2 C4_0 C 0.4063337334 1.3267300120 -0.0163588697 C3 -0.0094750000 2 C6_0 C 0.2671226944 1.3517084862 -0.0284411864 C3 -0.1201610000 2 H7_0 H 0.2492239378 1.1397949386 -0.0536823085 H 0.1201610000 0 O0_0 O 0.5539124039 0.9179013936 -0.0450136958 O1 -0.3770620000 2 O1_0 O 0.5698805093 1.1676158203 -0.0195907087 O1 -0.3770620000 2 C5_0 C 0.3228502527 1.4204612730 -0.0146939476 C3 -0.1201610000 2 H4_0 H 0.4504960452 1.3736247086 -0.0058673496 H 0.1201610000 0 H6_0 H 0.2009878818 1.4257722795 -0.0274315956 H 0.1201610000 0 H5_0 H 0.3013325356 1.5460512727 -0.0027991675 H 0.1201610000 0 H8_1 H 0.3393635170 1.0522984160 -0.1340685510 H 0.1201610000 0 C10_1 C 0.3626627143 0.9332455846 -0.1459829259 C3 -0.1193350000 2 C9_1 C 0.3093326137 0.8478007746 -0.1602718239 C3 -0.4854364000 2 C11_1 C 0.4455345147 0.8515059088 -0.1487120986 C3 0.0995224000 2 C0_1 C 0.2221775974 0.9135386459 -0.1607392296 C2 0.5043514000 1 C8_1 C 0.3537482823 0.6949732782 -0.1741298856 C3 0.4517458000 2 S0_1 S 0.4596782749 0.6675276575 -0.1692059930 S2 -0.0456008000 3 C1_1 C 0.5183283220 0.9105141997 -0.1368638976 C4 -0.1639421000 3 N2_1 N 0.1497546793 0.9709284856 -0.1612558061 N -0.4826460000 1 N0_1 N 0.3145792425 0.5834774228 -0.1889978579 N -0.5066723000 2 H1_1 H 0.5668979259 1.0701869674 -0.1431583074 H 0.0677642000 0 H2_1 H 0.4963580973 1.0411245145 -0.1249880939 H 0.0677642000 0 H3_1 H 0.5488204446 0.6685882453 -0.1330229345 H 0.0677642000 0 C2_1 C 0.3446115300 0.4225783719 -0.2036793985 C3 0.4659746000 2 H0_1 H 0.2496173495 0.6123318709 -0.1894894651 H 0.3325750000 0 C3_1 C 0.2872376637 0.3122659903 -0.2169758208 C3 -0.3694294000 2 C7_1 C 0.4310162022 0.3549908393 -0.2066249954 C3 -0.1393062000 2 N1_1 N 0.1977032217 0.3618185079 -0.2157041468 N 0.6580224000 2 C4_1 C 0.3171296727 0.1478562594 -0.2321182656 C3 -0.0094750000 2 C6_1 C 0.4590188132 0.1929770266 -0.2216349746 C3 -0.1201610000 2 H7_1 H 0.4777090248 0.4339124736 -0.1971108432 H 0.1201610000 0 O0_1 O 0.1675137105 0.5279263049 -0.2028906419 O1 -0.3770620000 2 O1_1 O 0.1512729318 0.2413278941 -0.2272934584 O1 -0.3770620000 2 C5_1 C 0.4021178959 0.0887395036 -0.2345852334 C3 -0.1201610000 2 H4_1 H 0.2710987285 0.0677926347 -0.2417565979 H 0.1201610000 0 H6_1 H 0.5263573262 0.1454957932 -0.2231477554 H 0.1201610000 0 H5_1 H 0.4234978806 -0.0412424341 -0.2463699091 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_263 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 39.6827704987 _cell_length_b 3.8415106822 _cell_length_c 15.2999276564 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.7862651614 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1612380937 0.2961001642 -0.4974626041 S2 -0.0456008000 3 C8_0 C -0.1512632637 0.1850283482 -0.3908003397 C3 0.4517458000 2 C11_0 C -0.2027194069 0.1575948098 -0.4878393586 C3 0.0995224000 2 N0_0 N -0.1212017761 0.2359168686 -0.3475334152 N -0.5066723000 2 C9_0 C -0.1793756146 0.0387946282 -0.3498513590 C3 -0.4854364000 2 C1_0 C -0.2267292809 0.1842732130 -0.5632695146 C4 -0.1639421000 3 C10_0 C -0.2083438726 0.0278289940 -0.4060840990 C3 -0.1193350000 2 C2_0 C -0.0912920790 0.3770637012 -0.3738959169 C3 0.4659746000 2 H0_0 H -0.1204442520 0.1736142004 -0.2815485114 H 0.3325750000 0 C0_0 C -0.1783011082 -0.0849862075 -0.2632889177 C2 0.5043514000 1 H1_0 H -0.2509783000 0.0673994279 -0.5459098527 H 0.0677642000 0 H2_0 H -0.2168015242 0.0494556418 -0.6207616626 H 0.0677642000 0 H3_0 H -0.2312357006 0.4559899845 -0.5824664064 H 0.0677642000 0 H8_0 H -0.2325660501 -0.0735535020 -0.3856838051 H 0.1201610000 0 C3_0 C -0.0646364817 0.4365579092 -0.3113119887 C3 -0.3694294000 2 C7_0 C -0.0848736995 0.4704822123 -0.4614059988 C3 -0.1393062000 2 N2_0 N -0.1768334455 -0.1916078914 -0.1915658302 N -0.4826460000 1 N1_0 N -0.0671612106 0.3414146615 -0.2209691662 N 0.6580224000 2 C4_0 C -0.0341171430 0.5888320345 -0.3369780254 C3 -0.0094750000 2 C6_0 C -0.0545668578 0.6189354093 -0.4852081381 C3 -0.1201610000 2 H7_0 H -0.1034671976 0.4187691818 -0.5126189822 H 0.1201610000 0 O0_0 O -0.0434032985 0.4121221230 -0.1697931168 O1 -0.3770620000 2 O1_0 O -0.0932201852 0.1837509501 -0.1948500101 O1 -0.3770620000 2 C5_0 C -0.0289775973 0.6813520518 -0.4228988227 C3 -0.1201610000 2 H4_0 H -0.0146304411 0.6301912783 -0.2874680036 H 0.1201610000 0 H6_0 H -0.0508283920 0.6854213392 -0.5536175601 H 0.1201610000 0 H5_0 H -0.0051116960 0.7977078662 -0.4412588350 H 0.1201610000 0 H8_1 H -0.2700060199 0.5523778419 -0.4371395007 H 0.1201610000 0 C10_1 C -0.2935420843 0.4443846393 -0.4137844217 C3 -0.1193350000 2 C9_1 C -0.3233965416 0.4244492902 -0.4670117792 C3 -0.4854364000 2 C11_1 C -0.2977385443 0.3231566131 -0.3305835837 C3 0.0995224000 2 C0_1 C -0.3251558109 0.5485322090 -0.5536225778 C2 0.5043514000 1 C8_1 C -0.3505651058 0.2802272649 -0.4221057313 C3 0.4517458000 2 S0_1 S -0.3386003571 0.1767020853 -0.3159992096 S2 -0.0456008000 3 C1_1 C -0.2731632991 0.3222848655 -0.2559920016 C4 -0.1639421000 3 N2_1 N -0.3257759118 0.6628058539 -0.6246309924 N -0.4826460000 1 N0_1 N -0.3813850697 0.2023210625 -0.4594520445 N -0.5066723000 2 H1_1 H -0.2493782857 0.4421040585 -0.2760106391 H 0.0677642000 0 H2_1 H -0.2832182254 0.4679362813 -0.2002700635 H 0.0677642000 0 H3_1 H -0.2676731748 0.0576038649 -0.2326972377 H 0.0677642000 0 C2_1 C -0.4109405403 0.1209636300 -0.4181271805 C3 0.4659746000 2 H0_1 H -0.3827315187 0.1621410749 -0.5261336446 H 0.3325750000 0 C3_1 C -0.4381603837 -0.0476013928 -0.4636214913 C3 -0.3694294000 2 C7_1 C -0.4159913520 0.1994909906 -0.3291676314 C3 -0.1393062000 2 N1_1 N -0.4362828553 -0.1430815896 -0.5541061374 N 0.6580224000 2 C4_1 C -0.4680005571 -0.1343183621 -0.4202298376 C3 -0.0094750000 2 C6_1 C -0.4455279815 0.1119042167 -0.2875713790 C3 -0.1201610000 2 H7_1 H -0.3968819058 0.3435046184 -0.2925739876 H 0.1201610000 0 O0_1 O -0.4119158842 -0.0337296842 -0.5988926896 O1 -0.3770620000 2 O1_1 O -0.4587871035 -0.3323708879 -0.5863748668 O1 -0.3770620000 2 C5_1 C -0.4717673313 -0.0571020769 -0.3328316537 C3 -0.1201610000 2 H4_1 H -0.4878295134 -0.2655259723 -0.4571922488 H 0.1201610000 0 H6_1 H -0.4479334352 0.1766283441 -0.2186775526 H 0.1201610000 0 H5_1 H -0.4950357395 -0.1243142138 -0.3001353548 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_264 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.6368522951 _cell_length_b 11.3995020279 _cell_length_c 13.5527933036 _cell_angle_alpha 72.5317837144 _cell_angle_beta 82.9272000388 _cell_angle_gamma 68.0385116557 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2963428256 0.5676708724 0.3883771751 S2 -0.0456008000 3 C8_0 C 0.0927540796 0.6033364476 0.3563561527 C3 0.4517458000 2 C11_0 C 0.2721345549 0.7325219872 0.3606729779 C3 0.0995224000 2 N0_0 N 0.0169887452 0.5151628623 0.3611959990 N -0.5066723000 2 C9_0 C 0.0110851071 0.7403315224 0.3232833330 C3 -0.4854364000 2 C1_0 C 0.4133177785 0.7699525700 0.3755537625 C4 -0.1639421000 3 C10_0 C 0.1144182191 0.8117346332 0.3267718538 C3 -0.1193350000 2 C2_0 C 0.0739786069 0.3805638256 0.3914808033 C3 0.4659746000 2 H0_0 H -0.1050630668 0.5541513058 0.3361729630 H 0.3325750000 0 C0_0 C -0.1546200187 0.8023419484 0.2886978573 C2 0.5043514000 1 H1_0 H 0.5299758022 0.7153582635 0.3419547566 H 0.0677642000 0 H2_0 H 0.4339140418 0.7510882843 0.4582870937 H 0.0677642000 0 H3_0 H 0.3864853983 0.8747980899 0.3373851439 H 0.0677642000 0 H8_0 H 0.0705672645 0.9187546058 0.3037289118 H 0.1201610000 0 C3_0 C -0.0347754307 0.3107816168 0.3923106489 C3 -0.3694294000 2 C7_0 C 0.2398791399 0.3025347545 0.4235233596 C3 -0.1393062000 2 N2_0 N -0.2917960835 0.8569151104 0.2589010341 N -0.4826460000 1 N1_0 N -0.2083389311 0.3761322057 0.3668950119 N 0.6580224000 2 C4_0 C 0.0243709541 0.1725096193 0.4212129551 C3 -0.0094750000 2 C6_0 C 0.2941419860 0.1666854270 0.4536854184 C3 -0.1201610000 2 H7_0 H 0.3293835421 0.3489595896 0.4228849966 H 0.1201610000 0 O0_0 O -0.2668108922 0.5004293630 0.3353376862 O1 -0.3770620000 2 O1_0 O -0.2990139164 0.3096113630 0.3772500924 O1 -0.3770620000 2 C5_0 C 0.1870391561 0.0999325666 0.4523968503 C3 -0.1201610000 2 H4_0 H -0.0628864706 0.1255939785 0.4177273504 H 0.1201610000 0 H6_0 H 0.4233724638 0.1118807283 0.4776140210 H 0.1201610000 0 H5_0 H 0.2312808911 -0.0071733868 0.4752423490 H 0.1201610000 0 C8_1 C 0.4762541835 0.6422184087 0.1049759433 C3 0.4517458000 2 S0_1 S 0.2687128347 0.7419880688 0.0841018979 S2 -0.0456008000 3 N0_1 N 0.5439849779 0.5083517179 0.1235332453 N -0.5066723000 2 C9_1 C 0.5731594133 0.7189196522 0.1003009358 C3 -0.4854364000 2 C11_1 C 0.3093742204 0.8845415517 0.0711517010 C3 0.0995224000 2 C2_1 C 0.4739587253 0.4138191132 0.1420164251 C3 0.4659746000 2 H0_1 H 0.6726655237 0.4661727156 0.1312750794 H 0.3325750000 0 C0_1 C 0.7483684491 0.6656524458 0.1086230681 C2 0.5043514000 1 C10_1 C 0.4757279588 0.8553667427 0.0830846213 C3 -0.1193350000 2 C1_1 C 0.1730109594 1.0163686892 0.0484140208 C4 -0.1639421000 3 C3_1 C 0.5777768148 0.2770338595 0.1722605087 C3 -0.3694294000 2 C7_1 C 0.3014444948 0.4431496622 0.1326316464 C3 -0.1393062000 2 N2_1 N 0.8942635035 0.6211721115 0.1136595913 N -0.4826460000 1 H8_1 H 0.5293753280 0.9279999593 0.0820983798 H 0.1201610000 0 H1_1 H 0.2190527099 1.0893262793 0.0589138760 H 0.0677642000 0 H2_1 H 0.1316032150 1.0497040909 -0.0321889416 H 0.0677642000 0 H3_1 H 0.0633251258 1.0181679641 0.0993912533 H 0.0677642000 0 N1_1 N 0.7550051951 0.2333610773 0.1838827218 N 0.6580224000 2 C4_1 C 0.5084827971 0.1784605197 0.1924190075 C3 -0.0094750000 2 C6_1 C 0.2358856263 0.3444872836 0.1517063419 C3 -0.1201610000 2 H7_1 H 0.2153117687 0.5443816409 0.1089964193 H 0.1201610000 0 O0_1 O 0.8268866823 0.3169509293 0.1585626859 O1 -0.3770620000 2 O1_1 O 0.8360989818 0.1134556234 0.2180760352 O1 -0.3770620000 2 C5_1 C 0.3391519082 0.2113064763 0.1822581486 C3 -0.1201610000 2 H4_1 H 0.5915476121 0.0760589132 0.2154393955 H 0.1201610000 0 H6_1 H 0.1022721589 0.3723530254 0.1421073029 H 0.1201610000 0 H5_1 H 0.2863866162 0.1342991626 0.1983854229 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_265 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 38.5626182804 _cell_length_b 3.9976845593 _cell_length_c 15.3454512541 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.1891612740 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6571773537 0.6011113488 -0.3380204812 S2 -0.0456008000 3 C8_0 C -0.6429978905 0.4739796293 -0.4417503076 C3 0.4517458000 2 C11_0 C -0.6944935291 0.7857579355 -0.3736579122 C3 0.0995224000 2 N0_0 N -0.6137176844 0.2921174950 -0.4651106972 N -0.5066723000 2 C9_0 C -0.6663300994 0.5814878519 -0.5025206596 C3 -0.4854364000 2 C1_0 C -0.7208461491 0.9341462019 -0.3093166910 C4 -0.1639421000 3 C10_0 C -0.6953355049 0.7587146313 -0.4624316896 C3 -0.1193350000 2 C2_0 C -0.5880393813 0.1631587921 -0.4170500295 C3 0.4659746000 2 H0_0 H -0.6099177390 0.2244819786 -0.5303391985 H 0.3325750000 0 C0_0 C -0.6621726199 0.5036873864 -0.5919738772 C2 0.5043514000 1 H1_0 H -0.7087463707 1.1026166273 -0.2636620432 H 0.0677642000 0 H2_0 H -0.7346862332 0.7393450078 -0.2699573429 H 0.0677642000 0 H3_0 H -0.7402322703 1.0741743268 -0.3437655426 H 0.0677642000 0 H8_0 H -0.7158647609 0.8642540622 -0.4992918189 H 0.1201610000 0 C3_0 C -0.5604352074 -0.0312459419 -0.4592429780 C3 -0.3694294000 2 C7_0 C -0.5869741302 0.2101170911 -0.3261748546 C3 -0.1393062000 2 N2_0 N -0.6589358467 0.4303650257 -0.6659863183 N -0.4826460000 1 N1_0 N -0.5600004921 -0.1260543268 -0.5495278754 N 0.6580224000 2 C4_0 C -0.5330037443 -0.1513064634 -0.4120633930 C3 -0.0094750000 2 C6_0 C -0.5599872013 0.0853334828 -0.2806711282 C3 -0.1201610000 2 H7_0 H -0.6075364317 0.3463901803 -0.2896482394 H 0.1201610000 0 O0_0 O -0.5832990625 -0.0148475241 -0.5964664794 O1 -0.3770620000 2 O1_0 O -0.5370159297 -0.3205915202 -0.5801651230 O1 -0.3770620000 2 C5_0 C -0.5324736802 -0.0918198065 -0.3235619333 C3 -0.1201610000 2 H4_0 H -0.5126823773 -0.2971729083 -0.4466618362 H 0.1201610000 0 H6_0 H -0.5604927797 0.1260739488 -0.2104524710 H 0.1201610000 0 H5_0 H -0.5112833151 -0.1881772726 -0.2874092338 H 0.1201610000 0 H8_1 H -0.7609201354 0.5478728328 -0.4314388843 H 0.1201610000 0 C10_1 C -0.7859994835 0.4455224240 -0.4460526884 C3 -0.1193350000 2 C9_1 C -0.8157632458 0.4509553525 -0.3854980432 C3 -0.4854364000 2 C11_1 C -0.7921409420 0.3022080040 -0.5245259924 C3 0.0995224000 2 C0_1 C -0.8164936262 0.5911089040 -0.3011528925 C2 0.5043514000 1 C8_1 C -0.8449956744 0.3033989559 -0.4196239108 C3 0.4517458000 2 S0_1 S -0.8350902833 0.1710494542 -0.5256551968 S2 -0.0456008000 3 C1_1 C -0.7677205074 0.2576386790 -0.6031952563 C4 -0.1639421000 3 N2_1 N -0.8175460231 0.7115813884 -0.2313788877 N -0.4826460000 1 N0_1 N -0.8758783380 0.2639345796 -0.3710556825 N -0.5066723000 2 H1_1 H -0.7649165222 -0.0069680737 -0.6217617174 H 0.0677642000 0 H2_1 H -0.7420080832 0.3559674361 -0.5899834578 H 0.0677642000 0 H3_1 H -0.7771396236 0.3903105174 -0.6597718495 H 0.0677642000 0 C2_1 C -0.9067662148 0.1221759661 -0.3907858871 C3 0.4659746000 2 H0_1 H -0.8762252313 0.3309323819 -0.3057031917 H 0.3325750000 0 C3_1 C -0.9336149481 0.0644290405 -0.3231001500 C3 -0.3694294000 2 C7_1 C -0.9139924770 0.0262514506 -0.4763432375 C3 -0.1393062000 2 N1_1 N -0.9304706772 0.1638930069 -0.2340587158 N 0.6580224000 2 C4_1 C -0.9649294669 -0.0910851794 -0.3420623754 C3 -0.0094750000 2 C6_1 C -0.9450668589 -0.1252939107 -0.4935589011 C3 -0.1201610000 2 H7_1 H -0.8954893142 0.0794488603 -0.5311794607 H 0.1201610000 0 O0_1 O -0.9543641927 0.0946134708 -0.1781248414 O1 -0.3770620000 2 O1_1 O -0.9037434993 0.3235790075 -0.2139715929 O1 -0.3770620000 2 C5_1 C -0.9707357008 -0.1879969659 -0.4261922989 C3 -0.1201610000 2 H4_1 H -0.9844906577 -0.1314996926 -0.2887832894 H 0.1201610000 0 H6_1 H -0.9493529815 -0.1936410975 -0.5607589353 H 0.1201610000 0 H5_1 H -0.9952274565 -0.3067918251 -0.4393060514 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_266 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.0120997695 _cell_length_b 15.3029495032 _cell_length_c 7.2359417442 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.9073787682 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2652857402 0.2062973121 -0.6099960733 S2 -0.0456008000 3 C8_0 C -0.2367005592 0.3169671795 -0.6173466010 C3 0.4517458000 2 C11_0 C -0.4181162442 0.2214062479 -0.5622418471 C3 0.0995224000 2 N0_0 N -0.1284085924 0.3566980039 -0.6533002691 N -0.5066723000 2 C9_0 C -0.3436707756 0.3640483228 -0.5829497444 C3 -0.4854364000 2 C1_0 C -0.4987299081 0.1436951408 -0.5427057691 C4 -0.1639421000 3 C10_0 C -0.4457256279 0.3084779610 -0.5517804639 C3 -0.1193350000 2 C2_0 C -0.0156015137 0.3247997512 -0.6928931780 C3 0.4659746000 2 H0_0 H -0.1283859006 0.4246070048 -0.6551019180 H 0.3325750000 0 C0_0 C -0.3471272476 0.4561145216 -0.5857395105 C2 0.5043514000 1 H1_0 H -0.4679101841 0.1003301929 -0.4302169111 H 0.0677642000 0 H2_0 H -0.5037371943 0.1047225089 -0.6702926947 H 0.0677642000 0 H3_0 H -0.5912309908 0.1652224037 -0.5123487139 H 0.0677642000 0 H8_0 H -0.5356581940 0.3341300781 -0.5226567862 H 0.1201610000 0 C3_0 C 0.0821251529 0.3846331104 -0.7268268303 C3 -0.3694294000 2 C7_0 C 0.0122364553 0.2347036355 -0.7026591902 C3 -0.1393062000 2 N2_0 N -0.3473886993 0.5326787123 -0.5919873345 N -0.4826460000 1 N1_0 N 0.0655183094 0.4773054189 -0.7313509268 N 0.6580224000 2 C4_0 C 0.2002077769 0.3540620657 -0.7598920383 C3 -0.0094750000 2 C6_0 C 0.1289972321 0.2061696522 -0.7373450088 C3 -0.1201610000 2 H7_0 H -0.0580335282 0.1856242127 -0.6840690403 H 0.1201610000 0 O0_0 O -0.0390647090 0.5089883370 -0.7009063688 O1 -0.3770620000 2 O1_0 O 0.1529808625 0.5259355531 -0.7658453570 O1 -0.3770620000 2 C5_0 C 0.2241558375 0.2656488427 -0.7641932378 C3 -0.1201610000 2 H4_0 H 0.2706014234 0.4026781985 -0.7810127219 H 0.1201610000 0 H6_0 H 0.1458030291 0.1361883755 -0.7447408860 H 0.1201610000 0 H5_0 H 0.3154808340 0.2418504311 -0.7899422927 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_267 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5951699557 _cell_length_b 7.8632945334 _cell_length_c 22.8183459661 _cell_angle_alpha 90.0686641024 _cell_angle_beta 91.7558441196 _cell_angle_gamma 117.2354733161 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8130614581 0.3634379775 0.1783356826 S2 -0.0456008000 3 C8_0 C 0.7379668935 0.1323459003 0.1529819650 C3 0.4517458000 2 C11_0 C 0.6932015001 0.2866473111 0.2441096789 C3 0.0995224000 2 N0_0 N 0.7683495121 0.0823314661 0.0978898485 N -0.5066723000 2 C9_0 C 0.6216261598 0.0012910161 0.1944038300 C3 -0.4854364000 2 C1_0 C 0.7081482124 0.4287163273 0.2898544376 C4 -0.1639421000 3 C10_0 C 0.5969165338 0.0912516396 0.2458798281 C3 -0.1193350000 2 C2_0 C 0.9127147076 0.1896178582 0.0597705805 C3 0.4659746000 2 H0_0 H 0.6562691553 -0.0377745808 0.0779525269 H 0.3325750000 0 C0_0 C 0.5409451353 -0.1977353764 0.1848352182 C2 0.5043514000 1 H1_0 H 0.6477819111 0.5237111485 0.2735626871 H 0.0677642000 0 H2_0 H 0.8620383383 0.5187876768 0.3052763018 H 0.0677642000 0 H3_0 H 0.6242755406 0.3538130337 0.3280225640 H 0.0677642000 0 H8_0 H 0.5121942113 0.0106623767 0.2827925157 H 0.1201610000 0 C3_0 C 0.8863933470 0.1498432502 -0.0019301743 C3 -0.3694294000 2 C7_0 C 1.0935018095 0.3433559052 0.0795208284 C3 -0.1393062000 2 N2_0 N 0.4778480695 -0.3625612469 0.1760799296 N -0.4826460000 1 N1_0 N 0.7112144513 -0.0052617072 -0.0270374589 N 0.6580224000 2 C4_0 C 1.0316313140 0.2660554623 -0.0408365805 C3 -0.0094750000 2 C6_0 C 1.2356838226 0.4542607184 0.0406240728 C3 -0.1201610000 2 H7_0 H 1.1238461224 0.3733275541 0.1263388061 H 0.1201610000 0 O0_0 O 0.5911706727 -0.1299868790 0.0064331573 O1 -0.3770620000 2 O1_0 O 0.6798367008 -0.0144803123 -0.0811294641 O1 -0.3770620000 2 C5_0 C 1.2049101335 0.4181969670 -0.0201166787 C3 -0.1201610000 2 H4_0 H 1.0027503884 0.2311231992 -0.0873887426 H 0.1201610000 0 H6_0 H 1.3739592901 0.5698471451 0.0578815405 H 0.1201610000 0 H5_0 H 1.3174749126 0.5079806303 -0.0502296749 H 0.1201610000 0 H3_1 H 0.9266502924 0.8287787743 0.1910088927 H 0.0677642000 0 C1_1 C 1.0796364922 0.9165399526 0.2078417962 C4 -0.1639421000 3 C11_1 C 1.0892275697 1.0521085870 0.2550520059 C3 0.0995224000 2 H1_1 H 1.1697895375 0.9966205187 0.1713066928 H 0.0677642000 0 H2_1 H 1.1366900258 0.8182274116 0.2235285295 H 0.0677642000 0 S0_1 S 0.9615923968 0.9643680540 0.3189738605 S2 -0.0456008000 3 C10_1 C 1.1874190878 1.2475060153 0.2565696844 C3 -0.1193350000 2 C8_1 C 1.0388804194 1.1907777699 0.3487233914 C3 0.4517458000 2 C9_1 C 1.1601625879 1.3293601409 0.3095093295 C3 -0.4854364000 2 H8_1 H 1.2781317854 1.3340473547 0.2214463761 H 0.1201610000 0 N0_1 N 1.0037310923 1.2317613235 0.4042133461 N -0.5066723000 2 C0_1 C 1.2451265191 1.5275877432 0.3214320476 C2 0.5043514000 1 C2_1 C 0.8779407032 1.1142627345 0.4451088434 C3 0.4659746000 2 H0_1 H 1.0996743674 1.3641099215 0.4221692697 H 0.3325750000 0 N2_1 N 1.3146640923 1.6925634870 0.3310653899 N -0.4826460000 1 C3_1 C 0.9021340649 1.1707996303 0.5057578216 C3 -0.3694294000 2 C7_1 C 0.7198091720 0.9338181965 0.4299904499 C3 -0.1393062000 2 N1_1 N 1.0619399648 1.3464056005 0.5273047485 N 0.6580224000 2 C4_1 C 0.7719121242 1.0513280928 0.5475271009 C3 -0.0094750000 2 C6_1 C 0.5973206714 0.8156898606 0.4720286787 C3 -0.1201610000 2 H7_1 H 0.6878935270 0.8877322544 0.3842517504 H 0.1201610000 0 O0_1 O 1.1770160740 1.4638901598 0.4909850637 O1 -0.3770620000 2 O1_1 O 1.0871879308 1.3809691890 0.5808800424 O1 -0.3770620000 2 C5_1 C 0.6222540770 0.8732222899 0.5312131995 C3 -0.1201610000 2 H4_1 H 0.7928949235 1.1046379241 0.5925337804 H 0.1201610000 0 H6_1 H 0.4766254485 0.6778257571 0.4586143128 H 0.1201610000 0 H5_1 H 0.5207246000 0.7799869080 0.5633127763 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_268 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.9864031977 _cell_length_b 3.8852422505 _cell_length_c 15.1117862694 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.8854852026 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0881810878 0.1799891606 -0.6141506771 S2 -0.0456008000 3 C8_0 C -0.0976323359 0.3029146536 -0.7165665858 C3 0.4517458000 2 C11_0 C -0.0473958558 0.3199552821 -0.6426962913 C3 0.0995224000 2 N0_0 N -0.1270443207 0.2602287423 -0.7465345417 N -0.5066723000 2 C9_0 C -0.0698867544 0.4538731633 -0.7703465007 C3 -0.4854364000 2 C1_0 C -0.0239142810 0.2852568672 -0.5782955303 C4 -0.1639421000 3 C10_0 C -0.0415882313 0.4588657427 -0.7272141579 C3 -0.1193350000 2 C2_0 C -0.1566942475 0.1185317197 -0.7074456242 C3 0.4659746000 2 H0_0 H -0.1275787936 0.3370635048 -0.8120791722 H 0.3325750000 0 C0_0 C -0.0710657446 0.5906281328 -0.8559512607 C2 0.5043514000 1 H1_0 H -0.0339824499 0.4077410131 -0.5137822334 H 0.0677642000 0 H2_0 H -0.0002831436 0.4092791248 -0.6063244410 H 0.0677642000 0 H3_0 H -0.0190106752 0.0145341702 -0.5643207230 H 0.0677642000 0 H8_0 H -0.0178296832 0.5672438088 -0.7579202153 H 0.1201610000 0 C3_0 C -0.1829065580 0.0835066731 -0.7585001237 C3 -0.3694294000 2 C7_0 C -0.1633219881 0.0012714007 -0.6175586110 C3 -0.1393062000 2 N2_0 N -0.0729068751 0.7080313588 -0.9263549810 N -0.4826460000 1 N1_0 N -0.1801211341 0.2028204030 -0.8494271890 N 0.6580224000 2 C4_0 C -0.2133204897 -0.0664364145 -0.7200954947 C3 -0.0094750000 2 C6_0 C -0.1934621437 -0.1456115413 -0.5811253905 C3 -0.1201610000 2 H7_0 H -0.1449293572 0.0310693190 -0.5742820540 H 0.1201610000 0 O0_0 O -0.2037651913 0.1576168590 -0.8900125522 O1 -0.3770620000 2 O1_0 O -0.1539187784 0.3556551758 -0.8865440833 O1 -0.3770620000 2 C5_0 C -0.2187583822 -0.1815703077 -0.6322930552 C3 -0.1201610000 2 H4_0 H -0.2322987446 -0.0875297639 -0.7618769608 H 0.1201610000 0 H6_0 H -0.1973226798 -0.2325680880 -0.5115569947 H 0.1201610000 0 H5_0 H -0.2424148636 -0.2971674000 -0.6031747947 H 0.1201610000 0 H2_1 H -0.2494385097 -0.0684540265 -0.4031697713 H 0.0677642000 0 C1_1 C -0.2731035537 -0.1876013354 -0.4104150609 C4 -0.1639421000 3 C11_1 C -0.2970759157 -0.1513302630 -0.3246094961 C3 0.0995224000 2 H1_1 H -0.2685499057 -0.4591118480 -0.4287894341 H 0.0677642000 0 H3_1 H -0.2826307914 -0.0613631644 -0.4657602406 H 0.0677642000 0 S0_1 S -0.3379031274 -0.2864481568 -0.3168814483 S2 -0.0456008000 3 C10_1 C -0.2918435634 -0.0166777241 -0.2446133078 C3 -0.1193350000 2 C8_1 C -0.3481352674 -0.1683587646 -0.2052434156 C3 0.4517458000 2 C9_1 C -0.3205165849 -0.0242731073 -0.1756386773 C3 -0.4854364000 2 H8_1 H -0.2682768923 0.0917971744 -0.2347771416 H 0.1201610000 0 N0_1 N -0.3784028041 -0.1971842375 -0.1503523017 N -0.5066723000 2 C0_1 C -0.3218111446 0.1031979083 -0.0879505744 C2 0.5043514000 1 C2_1 C -0.4083174514 -0.3199420238 -0.1653071755 C3 0.4659746000 2 H0_1 H -0.3804015140 -0.0957809846 -0.0860546324 H 0.3325750000 0 N2_1 N -0.3233623757 0.2106655105 -0.0148564540 N -0.4826460000 1 C3_1 C -0.4372379599 -0.2862120127 -0.0969051738 C3 -0.3694294000 2 C7_1 C -0.4127087681 -0.4803646504 -0.2463220510 C3 -0.1393062000 2 N1_1 N -0.4366223554 -0.1229326920 -0.0119194929 N 0.6580224000 2 C4_1 C -0.4682101369 -0.4048694735 -0.1115590644 C3 -0.0094750000 2 C6_1 C -0.4434114653 -0.5999437655 -0.2588501745 C3 -0.1201610000 2 H7_1 H -0.3917711292 -0.5146519837 -0.3007189504 H 0.1201610000 0 O0_1 O -0.4094381676 -0.0081218155 0.0053639153 O1 -0.3770620000 2 O1_1 O -0.4629364671 -0.0939903166 0.0432070582 O1 -0.3770620000 2 C5_1 C -0.4714539474 -0.5630789742 -0.1913539613 C3 -0.1201610000 2 H4_1 H -0.4895742608 -0.3640175427 -0.0589910941 H 0.1201610000 0 H6_1 H -0.4454885946 -0.7193712750 -0.3228280402 H 0.1201610000 0 H5_1 H -0.4955582113 -0.6581466559 -0.2009689626 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_269 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5225271487 _cell_length_b 20.7346072764 _cell_length_c 7.5887429577 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.3766292122 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8014294179 0.6619780370 0.2075374150 S2 -0.0456008000 3 C8_0 C -0.5918964019 0.6793287918 0.1352693175 C3 0.4517458000 2 C11_0 C -0.7669317174 0.5790814405 0.1975638664 C3 0.0995224000 2 N0_0 N -0.5192868310 0.7388540169 0.1068779111 N -0.5066723000 2 C9_0 C -0.4997434927 0.6219240799 0.1023396084 C3 -0.4854364000 2 C1_0 C -0.9082738926 0.5330282580 0.2467677961 C4 -0.1639421000 3 C10_0 C -0.6010474685 0.5657709662 0.1400708422 C3 -0.1193350000 2 C2_0 C -0.5816132507 0.8002260381 0.1310037475 C3 0.4659746000 2 H0_0 H -0.3919351465 0.7397522200 0.0587011154 H 0.3325750000 0 C0_0 C -0.3310722582 0.6210984672 0.0290015914 C2 0.5043514000 1 H1_0 H -0.8577090754 0.4835421677 0.2390754734 H 0.0677642000 0 H2_0 H -1.0259128897 0.5376625897 0.1567990683 H 0.0677642000 0 H3_0 H -0.9518149358 0.5419432065 0.3808981039 H 0.0677642000 0 H8_0 H -0.5513620560 0.5169301863 0.1253430076 H 0.1201610000 0 C3_0 C -0.4738942328 0.8544441831 0.0864145680 C3 -0.3694294000 2 C7_0 C -0.7498376532 0.8139504425 0.1984207039 C3 -0.1393062000 2 N2_0 N -0.1929760547 0.6208664229 -0.0370866320 N -0.4826460000 1 N1_0 N -0.3004815423 0.8479351008 0.0158944620 N 0.6580224000 2 C4_0 C -0.5354336988 0.9176345904 0.1100046252 C3 -0.0094750000 2 C6_0 C -0.8081096769 0.8766418439 0.2204233326 C3 -0.1201610000 2 H7_0 H -0.8376398597 0.7748325058 0.2340463072 H 0.1201610000 0 O0_0 O -0.2149677916 0.8973365503 -0.0199799395 O1 -0.3770620000 2 O1_0 O -0.2378815865 0.7920890297 -0.0093954343 O1 -0.3770620000 2 C5_0 C -0.7006026647 0.9292013726 0.1764189535 C3 -0.1201610000 2 H4_0 H -0.4472667262 0.9567025127 0.0750725696 H 0.1201610000 0 H6_0 H -0.9384711522 0.8843228763 0.2744120004 H 0.1201610000 0 H5_0 H -0.7463781043 0.9785558701 0.1932414013 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_270 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8558301292 _cell_length_b 8.3025462912 _cell_length_c 36.6409718718 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.8668902429 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3643576394 0.9475987285 -0.1364286272 S2 -0.0456008000 3 C8_0 C -0.2276973296 1.1378002503 -0.1485089025 C3 0.4517458000 2 C11_0 C -0.4711564342 0.8961050879 -0.1811057499 C3 0.0995224000 2 N0_0 N -0.1210134362 1.2591194967 -0.1252093978 N -0.5066723000 2 C9_0 C -0.2630858513 1.1588573602 -0.1863493957 C3 -0.4854364000 2 C1_0 C -0.6059998884 0.7322704904 -0.1898252405 C4 -0.1639421000 3 C10_0 C -0.4041104453 1.0210092053 -0.2043873871 C3 -0.1193350000 2 C2_0 C 0.0058603829 1.2542577279 -0.0902327674 C3 0.4659746000 2 H0_0 H -0.1359106801 1.3759183535 -0.1349481776 H 0.3325750000 0 C0_0 C -0.1561327886 1.3004231217 -0.2041822988 C2 0.5043514000 1 H1_0 H -0.7593595756 0.6824191140 -0.1675272854 H 0.0677642000 0 H2_0 H -0.3941942844 0.6472474174 -0.1952894940 H 0.0677642000 0 H3_0 H -0.7720915715 0.7376272947 -0.2143341382 H 0.0677642000 0 H8_0 H -0.4489581839 1.0143467870 -0.2337122533 H 0.1201610000 0 C3_0 C 0.0863122974 1.4001760788 -0.0707769271 C3 -0.3694294000 2 C7_0 C 0.0702592692 1.1078527466 -0.0714417383 C3 -0.1393062000 2 N2_0 N -0.0621422681 1.4179419813 -0.2186937676 N -0.4826460000 1 N1_0 N 0.0353178219 1.5569894550 -0.0863070936 N 0.6580224000 2 C4_0 C 0.2173676010 1.3947611547 -0.0347613495 C3 -0.0094750000 2 C6_0 C 0.2016571463 1.1061887993 -0.0361757485 C3 -0.1201610000 2 H7_0 H 0.0233238098 0.9933780881 -0.0850881333 H 0.1201610000 0 O0_0 O -0.0900660064 1.5681790970 -0.1184620080 O1 -0.3770620000 2 O1_0 O 0.1120877690 1.6793093230 -0.0680461785 O1 -0.3770620000 2 C5_0 C 0.2734393933 1.2499344824 -0.0171699112 C3 -0.1201610000 2 H4_0 H 0.2682401655 1.5093577969 -0.0213879602 H 0.1201610000 0 H6_0 H 0.2491050695 0.9899079572 -0.0232335204 H 0.1201610000 0 H5_0 H 0.3701734278 1.2478139098 0.0109243289 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_271 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8631352135 _cell_length_b 8.3161483904 _cell_length_c 36.5086632368 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.5881180827 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3631593623 0.8112710598 -0.8872395450 S2 -0.0456008000 3 C8_0 C -0.2272316831 0.6202714051 -0.8987113800 C3 0.4517458000 2 C11_0 C -0.4742659843 0.8584394875 -0.9321911228 C3 0.0995224000 2 N0_0 N -0.1169882825 0.5009960770 -0.8750851177 N -0.5066723000 2 C9_0 C -0.2662205980 0.5958541785 -0.9365128320 C3 -0.4854364000 2 C1_0 C -0.6120402709 1.0206556886 -0.9415577276 C4 -0.1639421000 3 C10_0 C -0.4087769654 0.7317654163 -0.9550508763 C3 -0.1193350000 2 C2_0 C 0.0094311567 0.5076326835 -0.8401104230 C3 0.4659746000 2 H0_0 H -0.1261191644 0.3840524109 -0.8847576852 H 0.3325750000 0 C0_0 C -0.1621723587 0.4522206591 -0.9536375835 C2 0.5043514000 1 H1_0 H -0.7817954402 1.0680342029 -0.9202014122 H 0.0677642000 0 H2_0 H -0.7620105836 1.0143421260 -0.9671843392 H 0.0677642000 0 H3_0 H -0.4028796298 1.1085278849 -0.9455539438 H 0.0677642000 0 H8_0 H -0.4581099830 0.7343356975 -0.9844188399 H 0.1201610000 0 C3_0 C 0.0964209485 0.3629416892 -0.8205289076 C3 -0.3694294000 2 C7_0 C 0.0671715931 0.6546530957 -0.8214341551 C3 -0.1393062000 2 N2_0 N -0.0702428729 0.3321497385 -0.9671781114 N -0.4826460000 1 N1_0 N 0.0530410623 0.2058743926 -0.8359778439 N 0.6580224000 2 C4_0 C 0.2272467676 0.3702404542 -0.7844652921 C3 -0.0094750000 2 C6_0 C 0.1974502067 0.6581581919 -0.7861046898 C3 -0.1201610000 2 H7_0 H 0.0155598154 0.7682505607 -0.8352050732 H 0.1201610000 0 O0_0 O -0.0690853979 0.1930324670 -0.8682797528 O1 -0.3770620000 2 O1_0 O 0.1333771150 0.0846344699 -0.8174826196 O1 -0.3770620000 2 C5_0 C 0.2759418459 0.5156277014 -0.7669522629 C3 -0.1201610000 2 H4_0 H 0.2844506274 0.2567186720 -0.7709474046 H 0.1201610000 0 H6_0 H 0.2384728538 0.7749298453 -0.7732240365 H 0.1201610000 0 H5_0 H 0.3727357210 0.5194249418 -0.7388192667 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_272 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8929495092 _cell_length_b 15.3412960894 _cell_length_c 7.2913470600 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.9462637377 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7334506301 0.7060337987 -0.6066758642 S2 -0.0456008000 3 C8_0 C -0.7618574642 0.8165167000 -0.6121905382 C3 0.4517458000 2 C11_0 C -0.5804697866 0.7207649356 -0.5600075777 C3 0.0995224000 2 N0_0 N -0.8699851512 0.8565949373 -0.6472619067 N -0.5066723000 2 C9_0 C -0.6548800816 0.8632017188 -0.5773662462 C3 -0.4854364000 2 C1_0 C -0.4995825377 0.6431290107 -0.5423826837 C4 -0.1639421000 3 C10_0 C -0.5528139546 0.8075227964 -0.5481828439 C3 -0.1193350000 2 C2_0 C -0.9817275894 0.8251375915 -0.6916764768 C3 0.4659746000 2 H0_0 H -0.8695096054 0.9243860200 -0.6497290868 H 0.3325750000 0 C0_0 C -0.6521416677 0.9550308844 -0.5772448744 C2 0.5043514000 1 H1_0 H -0.4862986419 0.6065393450 -0.6720348286 H 0.0677642000 0 H2_0 H -0.5368253705 0.5978108535 -0.4356468214 H 0.0677642000 0 H3_0 H -0.4085251455 0.6644265626 -0.5052604299 H 0.0677642000 0 H8_0 H -0.4627229378 0.8328442075 -0.5197222349 H 0.1201610000 0 C3_0 C -1.0771182880 0.8851754343 -0.7333097494 C3 -0.3694294000 2 C7_0 C -1.0104776739 0.7354196263 -0.6996535638 C3 -0.1393062000 2 N2_0 N -0.6530451130 1.0314449786 -0.5807232963 N -0.4826460000 1 N1_0 N -1.0578773543 0.9773345033 -0.7433904050 N 0.6580224000 2 C4_0 C -1.1948218620 0.8552257091 -0.7702455843 C3 -0.0094750000 2 C6_0 C -1.1267609116 0.7074694531 -0.7380747697 C3 -0.1201610000 2 H7_0 H -0.9417364941 0.6861161917 -0.6750694471 H 0.1201610000 0 O0_0 O -0.9557759900 1.0087045694 -0.7005932102 O1 -0.3770620000 2 O1_0 O -1.1407923258 1.0256764497 -0.7950887656 O1 -0.3770620000 2 C5_0 C -1.2202664931 0.7671709791 -0.7711042540 C3 -0.1201610000 2 H4_0 H -1.2637054418 0.9039655326 -0.7972138510 H 0.1201610000 0 H6_0 H -1.1442709977 0.6376806814 -0.7431133921 H 0.1201610000 0 H5_0 H -1.3114788561 0.7438552322 -0.7990021811 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_273 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9069327027 _cell_length_b 15.5780759713 _cell_length_c 20.1916922709 _cell_angle_alpha 103.7235752358 _cell_angle_beta 88.4209862328 _cell_angle_gamma 86.1537671817 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8346680218 0.6465871779 0.6759866887 S2 -0.0456008000 3 C8_0 C 0.9100259352 0.5432091710 0.6924120452 C3 0.4517458000 2 C11_0 C 1.0380527059 0.6131490000 0.5953193323 C3 0.0995224000 2 N0_0 N 0.8140316935 0.5171787471 0.7500163569 N -0.5066723000 2 C9_0 C 1.0936321572 0.4851930793 0.6369919601 C3 -0.4854364000 2 C1_0 C 1.0680249492 0.6767162925 0.5510523136 C4 -0.1639421000 3 C10_0 C 1.1610245185 0.5261897625 0.5823488926 C3 -0.1193350000 2 C2_0 C 0.6289971532 0.5606979519 0.8082591993 C3 0.4659746000 2 H0_0 H 0.8932303648 0.4528523411 0.7519188027 H 0.3325750000 0 C0_0 C 1.2080102754 0.3977345901 0.6375396991 C2 0.5043514000 1 H1_0 H 1.2023344491 0.7344723713 0.5766189743 H 0.0677642000 0 H2_0 H 0.8157773509 0.7019320969 0.5379962887 H 0.0677642000 0 H3_0 H 1.2116269368 0.6433688756 0.5033765670 H 0.0677642000 0 H8_0 H 1.2973557831 0.4913334182 0.5349454467 H 0.1201610000 0 C3_0 C 0.5784841702 0.5170127454 0.8624872864 C3 -0.3694294000 2 C7_0 C 0.4814138249 0.6484971916 0.8188609143 C3 -0.1393062000 2 N2_0 N 1.3074002912 0.3256986627 0.6393555467 N -0.4826460000 1 N1_0 N 0.7301487999 0.4297778167 0.8603319840 N 0.6580224000 2 C4_0 C 0.3864982813 0.5602899349 0.9223627404 C3 -0.0094750000 2 C6_0 C 0.2943363140 0.6900807410 0.8783855289 C3 -0.1201610000 2 H7_0 H 0.5122758227 0.6851751356 0.7797830164 H 0.1201610000 0 O0_0 O 0.9018142597 0.3865393596 0.8072542612 O1 -0.3770620000 2 O1_0 O 0.6945024126 0.3983428460 0.9112956903 O1 -0.3770620000 2 C5_0 C 0.2453091133 0.6459817285 0.9307415229 C3 -0.1201610000 2 H4_0 H 0.3528692817 0.5247458330 0.9620159009 H 0.1201610000 0 H6_0 H 0.1872012128 0.7580917411 0.8842459398 H 0.1201610000 0 H5_0 H 0.0977370856 0.6784410919 0.9775145785 H 0.1201610000 0 N2_1 N 0.5480141785 0.8390110960 0.6556412995 N -0.4826460000 1 C0_1 C 0.6481076715 0.9071979772 0.6522920987 C2 0.5043514000 1 C9_1 C 0.7594675161 0.9899516785 0.6481911868 C3 -0.4854364000 2 C8_1 C 0.8884840538 1.0499916675 0.7034722398 C3 0.4517458000 2 C10_1 C 0.7476411374 1.0232024242 0.5881210250 C3 -0.1193350000 2 S0_1 S 0.9811740350 1.1459698375 0.6800006370 S2 -0.0456008000 3 N0_1 N 0.9431346890 1.0300230735 0.7651371759 N -0.5066723000 2 C11_1 C 0.8586810289 1.1063738951 0.5968059742 C3 0.0995224000 2 H8_1 H 0.6579404697 0.9856377226 0.5401509572 H 0.1201610000 0 C2_1 C 1.0687074773 1.0781198022 0.8242473516 C3 0.4659746000 2 H0_1 H 0.9059423519 0.9657941733 0.7683050950 H 0.3325750000 0 C1_1 C 0.8762919989 1.1620796605 0.5462957328 C4 -0.1639421000 3 C3_1 C 1.1497651863 1.0364690792 0.8787393016 C3 -0.3694294000 2 C7_1 C 1.1251201862 1.1689081709 0.8351120163 C3 -0.1393062000 2 H1_1 H 0.7167395970 1.2246255721 0.5641814378 H 0.0677642000 0 H2_1 H 0.7855097745 1.1259679516 0.4972492553 H 0.0677642000 0 H3_1 H 1.1391813112 1.1794012720 0.5378472777 H 0.0677642000 0 N1_1 N 1.0982901710 0.9451696272 0.8753308268 N 0.6580224000 2 C4_1 C 1.2837204854 1.0844854026 0.9390714024 C3 -0.0094750000 2 C6_1 C 1.2590623859 1.2148332720 0.8948652375 C3 -0.1201610000 2 H7_1 H 1.0545783433 1.2054689296 0.7972408582 H 0.1201610000 0 O0_1 O 1.1951380034 0.9118753654 0.9227566690 O1 -0.3770620000 2 O1_1 O 0.9535608424 0.9001413387 0.8245542123 O1 -0.3770620000 2 C5_1 C 1.3407179465 1.1727941510 0.9473142257 C3 -0.1201610000 2 H4_1 H 1.3383415905 1.0507035632 0.9792708007 H 0.1201610000 0 H6_1 H 1.2982387330 1.2847738198 0.9007468460 H 0.1201610000 0 H5_1 H 1.4465150200 1.2088164771 0.9942321021 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_274 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.8827655810 _cell_length_b 13.9442914062 _cell_length_c 7.2485839134 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.5374970206 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4928508026 0.7790340490 -0.5176961848 S2 -0.0456008000 3 C8_0 C -0.5836785955 0.8575084846 -0.3821664201 C3 0.4517458000 2 C11_0 C -0.3718716540 0.8382235902 -0.4722630716 C3 0.0995224000 2 N0_0 N -0.7006170531 0.8583287325 -0.3650041352 N -0.5066723000 2 C9_0 C -0.5211068240 0.9273597804 -0.3039643322 C3 -0.4854364000 2 C1_0 C -0.2566771951 0.8050718552 -0.5625342217 C4 -0.1639421000 3 C10_0 C -0.4007099942 0.9153550285 -0.3570903276 C3 -0.1193350000 2 C2_0 C -0.7761044194 0.7842105736 -0.3666118700 C3 0.4659746000 2 H0_0 H -0.7422039331 0.9234904718 -0.3407048596 H 0.3325750000 0 C0_0 C -0.5760246951 0.9996144239 -0.1859449917 C2 0.5043514000 1 H1_0 H -0.2479214441 0.7267917701 -0.5530564918 H 0.0677642000 0 H2_0 H -0.1907522748 0.8404161577 -0.4969448312 H 0.0677642000 0 H3_0 H -0.2416881649 0.8247680529 -0.7116269398 H 0.0677642000 0 H8_0 H -0.3380513055 0.9616304620 -0.3084528588 H 0.1201610000 0 C3_0 C -0.8956139704 0.8029774148 -0.3547874126 C3 -0.3694294000 2 C7_0 C -0.7419896547 0.6869133410 -0.3749112235 C3 -0.1393062000 2 N2_0 N -0.6261674017 1.0579128871 -0.0888595633 N -0.4826460000 1 N1_0 N -0.9424998299 0.8979237679 -0.3335253177 N 0.6580224000 2 C4_0 C -0.9734383769 0.7273705867 -0.3571117336 C3 -0.0094750000 2 C6_0 C -0.8205427153 0.6135624258 -0.3742507558 C3 -0.1201610000 2 H7_0 H -0.6523299263 0.6695136816 -0.3782375757 H 0.1201610000 0 O0_0 O -0.8759743507 0.9684873345 -0.3258942671 O1 -0.3770620000 2 O1_0 O -1.0474714795 0.9093220210 -0.3198778279 O1 -0.3770620000 2 C5_0 C -0.9371609810 0.6332480461 -0.3670861153 C3 -0.1201610000 2 H4_0 H -1.0630018640 0.7457355995 -0.3485696672 H 0.1201610000 0 H6_0 H -0.7912963554 0.5393796320 -0.3798596946 H 0.1201610000 0 H5_0 H -0.9985830384 0.5751966910 -0.3635677556 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_275 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3296953584 _cell_length_b 8.9666917448 _cell_length_c 9.0698150182 _cell_angle_alpha 87.1066514458 _cell_angle_beta 85.4975889471 _cell_angle_gamma 115.8642240647 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8464641179 0.7166474273 0.4814210949 S2 -0.0456008000 3 C8_0 C 0.9823663246 0.6679237163 0.5891328904 C3 0.4517458000 2 C11_0 C 1.0276885877 0.8688106599 0.3678136358 C3 0.0995224000 2 N0_0 N 0.9274312150 0.5503199054 0.7082516707 N -0.5066723000 2 C9_0 C 1.1635859215 0.7655811784 0.5346245001 C3 -0.4854364000 2 C1_0 C 0.9963911281 0.9688089254 0.2468373787 C4 -0.1639421000 3 C10_0 C 1.1863843925 0.8794273272 0.4094305631 C3 -0.1193350000 2 C2_0 C 0.7615802596 0.4574465672 0.7858558809 C3 0.4659746000 2 H0_0 H 1.0246806566 0.5240447118 0.7515085000 H 0.3325750000 0 C0_0 C 1.3061478631 0.7518858288 0.5981513683 C2 0.5043514000 1 H1_0 H 0.8836790759 0.9969604613 0.2794729719 H 0.0677642000 0 H2_0 H 0.9675567169 0.9043671394 0.1452406358 H 0.0677642000 0 H3_0 H 1.1166093576 1.0875881457 0.2192000283 H 0.0677642000 0 H8_0 H 1.3173295081 0.9699822286 0.3564313499 H 0.1201610000 0 C3_0 C 0.7371133704 0.3307832377 0.9007050987 C3 -0.3694294000 2 C7_0 C 0.6085700068 0.4800943839 0.7594494532 C3 -0.1393062000 2 N2_0 N 1.4246800005 0.7394655277 0.6502728164 N -0.4826460000 1 N1_0 N 0.8823140817 0.3007514917 0.9449490370 N 0.6580224000 2 C4_0 C 0.5667105161 0.2306870211 0.9775123674 C3 -0.0094750000 2 C6_0 C 0.4424929335 0.3815229637 0.8376476781 C3 -0.1201610000 2 H7_0 H 0.6190126499 0.5801735930 0.6805312056 H 0.1201610000 0 O0_0 O 1.0412544737 0.3941758898 0.8857991165 O1 -0.3770620000 2 O1_0 O 0.8519031622 0.1842842852 1.0407921934 O1 -0.3770620000 2 C5_0 C 0.4194010416 0.2538272302 0.9455837531 C3 -0.1201610000 2 H4_0 H 0.5564725342 0.1378416545 1.0642749974 H 0.1201610000 0 H6_0 H 0.3292946811 0.4067207863 0.8165690125 H 0.1201610000 0 H5_0 H 0.2879105870 0.1760281980 1.0054365641 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_276 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 40.3411627166 _cell_length_b 3.8814596067 _cell_length_c 15.0842808314 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6173039118 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5888846528 0.9369853854 -0.9088618103 S2 -0.0456008000 3 C8_0 C -0.5983863493 1.0586810049 -1.0158732517 C3 0.4517458000 2 C11_0 C -0.5479841007 1.0736771058 -0.9192234521 C3 0.0995224000 2 N0_0 N -0.6278535428 1.0160847056 -1.0592092674 N -0.5066723000 2 C9_0 C -0.5706046986 1.2077899883 -1.0573320963 C3 -0.4854364000 2 C1_0 C -0.5244304955 1.0379120593 -0.8441366297 C4 -0.1639421000 3 C10_0 C -0.5422376037 1.2112862490 -1.0013863574 C3 -0.1193350000 2 C2_0 C -0.6574251055 0.8728317578 -1.0336122351 C3 0.4659746000 2 H0_0 H -0.6284476158 1.0924591672 -1.1251553340 H 0.3325750000 0 C0_0 C -0.5715998478 1.3422694551 -1.1438772377 C2 0.5043514000 1 H1_0 H -0.5004141193 1.1504843442 -0.8627892366 H 0.0677642000 0 H2_0 H -0.5204649516 0.7670543306 -0.8259447991 H 0.0677642000 0 H3_0 H -0.5339259534 1.1702542850 -0.7848323335 H 0.0677642000 0 H8_0 H -0.5183489071 1.3134679140 -1.0222656722 H 0.1201610000 0 C3_0 C -0.6836304899 0.8358956161 -1.0967929152 C3 -0.3694294000 2 C7_0 C -0.6639810977 0.7554834298 -0.9465705063 C3 -0.1393062000 2 N2_0 N -0.5731721728 1.4577901657 -1.2155164839 N -0.4826460000 1 N1_0 N -0.6809083406 0.9548826289 -1.1866197055 N 0.6580224000 2 C4_0 C -0.7139626316 0.6839471238 -1.0722546814 C3 -0.0094750000 2 C6_0 C -0.6940363399 0.6066882888 -0.9238769043 C3 -0.1201610000 2 H7_0 H -0.6456002359 0.7866460365 -0.8947812559 H 0.1201610000 0 O0_0 O -0.7045040419 0.9072802355 -1.2382053265 O1 -0.3770620000 2 O1_0 O -0.6548038738 1.1099383881 -1.2118068965 O1 -0.3770620000 2 C5_0 C -0.7193289926 0.5688608769 -0.9867671825 C3 -0.1201610000 2 H4_0 H -0.7329296302 0.6610869599 -1.1228255535 H 0.1201610000 0 H6_0 H -0.6978423626 0.5196533439 -0.8559384741 H 0.1201610000 0 H5_0 H -0.7429180641 0.4515937189 -0.9684530034 H 0.1201610000 0 H2_1 H -0.7504629947 0.6859250059 -0.7728066148 H 0.0677642000 0 C1_1 C -0.7739567537 0.5617961725 -0.7904304167 C4 -0.1639421000 3 C11_1 C -0.7977474424 0.5935277987 -0.7149192050 C3 0.0995224000 2 H1_1 H -0.7689272031 0.2909923805 -0.8068076359 H 0.0677642000 0 H3_1 H -0.7839073847 0.6861388023 -0.8500369674 H 0.0677642000 0 S0_1 S -0.8383057860 0.4476455712 -0.7245618115 S2 -0.0456008000 3 C10_1 C -0.7925133931 0.7325139375 -0.6328260031 C3 -0.1193350000 2 C8_1 C -0.8483649625 0.5659063231 -0.6173472350 C3 0.4517458000 2 C9_1 C -0.8209652999 0.7198037183 -0.5761692445 C3 -0.4854364000 2 H8_1 H -0.7691333831 0.8480576028 -0.6130770203 H 0.1201610000 0 N0_1 N -0.8780410562 0.5202677880 -0.5741925559 N -0.5066723000 2 C0_1 C -0.8223316329 0.8494191765 -0.4891483418 C2 0.5043514000 1 C2_1 C -0.9075155530 0.3796193351 -0.6005997941 C3 0.4659746000 2 H0_1 H -0.8793279480 0.6027790660 -0.5087997016 H 0.3325750000 0 N2_1 N -0.8241338570 0.9589265765 -0.4168599948 N -0.4826460000 1 C3_1 C -0.9347240097 0.3570420816 -0.5390847570 C3 -0.3694294000 2 C7_1 C -0.9130656671 0.2517494023 -0.6869373851 C3 -0.1393062000 2 N1_1 N -0.9329088636 0.4796457909 -0.4494452536 N 0.6580224000 2 C4_1 C -0.9651938983 0.2160300012 -0.5652082186 C3 -0.0094750000 2 C6_1 C -0.9431786395 0.1089280623 -0.7107203547 C3 -0.1201610000 2 H7_1 H -0.8937244346 0.2674327513 -0.7373009653 H 0.1201610000 0 O0_1 O -0.9571849650 0.4387372498 -0.3988663704 O1 -0.3770620000 2 O1_1 O -0.9068059951 0.6299843903 -0.4233956923 O1 -0.3770620000 2 C5_1 C -0.9696299167 0.0903910159 -0.6498881368 C3 -0.1201610000 2 H4_1 H -0.9851469877 0.2137159988 -0.5165381400 H 0.1201610000 0 H6_1 H -0.9460703904 0.0136070236 -0.7781514436 H 0.1201610000 0 H5_1 H -0.9933878594 -0.0201695397 -0.6683273769 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_277 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9906995615 _cell_length_b 24.6285166874 _cell_length_c 11.7979313527 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.6939468818 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0021094169 0.0016087169 0.6584291353 S2 -0.0456008000 3 C8_0 C 0.1922513067 -0.0596446674 0.6956147742 C3 0.4517458000 2 C11_0 C 0.0468382471 0.0265238068 0.7962364099 C3 0.0995224000 2 N0_0 N 0.2563670273 -0.0950038240 0.6095212017 N -0.5066723000 2 C9_0 C 0.2802732525 -0.0612223218 0.8126578357 C3 -0.4854364000 2 C1_0 C -0.0585893410 0.0828339501 0.8232022975 C4 -0.1639421000 3 C10_0 C 0.1938643240 -0.0119467534 0.8679611659 C3 -0.1193350000 2 C2_0 C 0.2362865261 -0.1506758517 0.6061977258 C3 0.4659746000 2 H0_0 H 0.3383836425 -0.0793992772 0.5354238602 H 0.3325750000 0 C0_0 C 0.4632646348 -0.1032732878 0.8704181389 C2 0.5043514000 1 H1_0 H -0.3305739438 0.0887073167 0.8054774234 H 0.0677642000 0 H2_0 H 0.0674318305 0.1128785115 0.7722688804 H 0.0677642000 0 H3_0 H 0.0101582673 0.0916064431 0.9133064127 H 0.0677642000 0 H8_0 H 0.2477507205 -0.0053403780 0.9587328011 H 0.1201610000 0 C3_0 C 0.3538443890 -0.1802167110 0.5125097393 C3 -0.3694294000 2 C7_0 C 0.0944556829 -0.1810366280 0.6916587936 C3 -0.1393062000 2 N2_0 N 0.6204937765 -0.1370885425 0.9201951218 N -0.4826460000 1 N1_0 N 0.5011249223 -0.1538346834 0.4206486021 N 0.6580224000 2 C4_0 C 0.3330490127 -0.2372430927 0.5083248004 C3 -0.0094750000 2 C6_0 C 0.0750957834 -0.2370907310 0.6855783169 C3 -0.1201610000 2 H7_0 H -0.0072565453 -0.1599445864 0.7622796538 H 0.1201610000 0 O0_0 O 0.5176085215 -0.1022244278 0.4185462566 O1 -0.3770620000 2 O1_0 O 0.6134194241 -0.1814657885 0.3437635641 O1 -0.3770620000 2 C5_0 C 0.1962841527 -0.2656155279 0.5940943376 C3 -0.1201610000 2 H4_0 H 0.4300437973 -0.2583144048 0.4369476763 H 0.1201610000 0 H6_0 H -0.0408193957 -0.2590709345 0.7523021979 H 0.1201610000 0 H5_0 H 0.1806894886 -0.3096344765 0.5895381831 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_278 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0616333554 _cell_length_b 12.2747895485 _cell_length_c 24.1845395591 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.0919073836 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3483125216 0.1506736899 -0.5895484718 S2 -0.0456008000 3 C8_0 C -0.1429024451 0.1319956695 -0.6152593806 C3 0.4517458000 2 C11_0 C -0.3669804301 0.2690285586 -0.6279828121 C3 0.0995224000 2 N0_0 N -0.0361328981 0.0524807534 -0.6010458902 N -0.5066723000 2 C9_0 C -0.0921437357 0.2148856533 -0.6533765036 C3 -0.4854364000 2 C1_0 C -0.5268318642 0.3310397964 -0.6223794056 C4 -0.1639421000 3 C10_0 C -0.2210911795 0.2921904026 -0.6598667736 C3 -0.1193350000 2 C2_0 C -0.0615012291 -0.0394350482 -0.5693296737 C3 0.4659746000 2 H0_0 H 0.0898674907 0.0639277617 -0.6134325135 H 0.3325750000 0 C0_0 C 0.0690768580 0.2155012950 -0.6819067908 C2 0.5043514000 1 H1_0 H -0.5559200104 0.3632158642 -0.5799997761 H 0.0677642000 0 H2_0 H -0.6316347145 0.2804287194 -0.6327387058 H 0.0677642000 0 H3_0 H -0.5168574079 0.4003415877 -0.6511927000 H 0.0677642000 0 H8_0 H -0.2045993497 0.3619989873 -0.6876131854 H 0.1201610000 0 C3_0 C 0.0784478522 -0.1009331454 -0.5542299730 C3 -0.3694294000 2 C7_0 C -0.2219700586 -0.0786888729 -0.5501636304 C3 -0.1393062000 2 N2_0 N 0.2043071404 0.2115070615 -0.7048788954 N -0.4826460000 1 N1_0 N 0.2474819695 -0.0667230698 -0.5687456590 N 0.6580224000 2 C4_0 C 0.0550020338 -0.1973699644 -0.5230513483 C3 -0.0094750000 2 C6_0 C -0.2420939560 -0.1726278402 -0.5184870184 C3 -0.1201610000 2 H7_0 H -0.3330741602 -0.0371993841 -0.5612928559 H 0.1201610000 0 O0_0 O 0.2763251383 0.0153631715 -0.6001417046 O1 -0.3770620000 2 O1_0 O 0.3634302244 -0.1174783558 -0.5500830201 O1 -0.3770620000 2 C5_0 C -0.1038316776 -0.2329698391 -0.5049825826 C3 -0.1201610000 2 H4_0 H 0.1650472666 -0.2428859544 -0.5141666211 H 0.1201610000 0 H6_0 H -0.3685187510 -0.1998225084 -0.5050397817 H 0.1201610000 0 H5_0 H -0.1214285850 -0.3081401597 -0.4812323115 H 0.1201610000 0 C6_1 C -0.1986867400 -0.0097853099 -0.7282148072 C3 -0.1201610000 2 C5_1 C -0.3338199483 0.0481917604 -0.7461594498 C3 -0.1201610000 2 C7_1 C -0.2225344530 -0.1063943176 -0.6990774619 C3 -0.1393062000 2 H6_1 H -0.0719566369 0.0214812851 -0.7364394490 H 0.1201610000 0 C4_1 C -0.4928480482 0.0068776386 -0.7349951076 C3 -0.0094750000 2 H5_1 H -0.3135248253 0.1254066171 -0.7680001292 H 0.1201610000 0 C2_1 C -0.3834274373 -0.1510606471 -0.6864379264 C3 0.4659746000 2 H7_1 H -0.1142881373 -0.1470862989 -0.6852514918 H 0.1201610000 0 C3_1 C -0.5196592314 -0.0922905261 -0.7061231076 C3 -0.3694294000 2 H4_1 H -0.6012546977 0.0506464494 -0.7467164885 H 0.1201610000 0 N0_1 N -0.4119235225 -0.2451075259 -0.6563393275 N -0.5066723000 2 N1_1 N -0.6880964383 -0.1299101485 -0.6975006409 N 0.6580224000 2 C8_1 C -0.3042536965 -0.3183777731 -0.6363531860 C3 0.4517458000 2 H0_1 H -0.5382652414 -0.2588734268 -0.6468864720 H 0.3325750000 0 O0_1 O -0.8000045419 -0.0802076049 -0.7191324128 O1 -0.3770620000 2 O1_1 O -0.7220383476 -0.2141497174 -0.6678552801 O1 -0.3770620000 2 S0_1 S -0.0995183559 -0.3410592079 -0.6623354159 S2 -0.0456008000 3 C9_1 C -0.3501607998 -0.3910412419 -0.5925700208 C3 -0.4854364000 2 C11_1 C -0.0747052209 -0.4460988970 -0.6157034085 C3 0.0995224000 2 C0_1 C -0.5055220010 -0.3886989888 -0.5601381255 C2 0.5043514000 1 C10_1 C -0.2184592475 -0.4634282186 -0.5817110926 C3 -0.1193350000 2 C1_1 C 0.0880632843 -0.5036999366 -0.6158010335 C4 -0.1639421000 3 N2_1 N -0.6328919738 -0.3872324506 -0.5320094061 N -0.4826460000 1 H8_1 H -0.2323445075 -0.5247462785 -0.5490047894 H 0.1201610000 0 H1_1 H 0.1302816969 -0.5394029530 -0.6565043967 H 0.0677642000 0 H2_1 H 0.0742710680 -0.5701040290 -0.5853223323 H 0.0677642000 0 H3_1 H 0.1865751706 -0.4491844100 -0.6039839252 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_279 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8670452224 _cell_length_b 14.5308221966 _cell_length_c 21.2660816434 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.3784101176 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2574452188 0.2162012806 -0.6394146645 S2 -0.0456008000 3 C8_0 C 0.3962632643 0.3290143286 -0.6481556361 C3 0.4517458000 2 C11_0 C 0.0447102853 0.2332516386 -0.5609620173 C3 0.0995224000 2 N0_0 N 0.5871105644 0.3683477630 -0.7023531721 N -0.5066723000 2 C9_0 C 0.2735856840 0.3784897673 -0.5917011923 C3 -0.4854364000 2 C1_0 C -0.1307760475 0.1541869962 -0.5230881230 C4 -0.1639421000 3 C10_0 C 0.0741430342 0.3228055904 -0.5426453004 C3 -0.1193350000 2 C2_0 C 0.7679608980 0.3303359261 -0.7578457032 C3 0.4659746000 2 H0_0 H 0.6124629227 0.4393558128 -0.7025946163 H 0.3325750000 0 C0_0 C 0.3532680844 0.4722071874 -0.5848189386 C2 0.5043514000 1 H1_0 H 0.0601810888 0.1013829496 -0.5148032953 H 0.0677642000 0 H2_0 H -0.3219530606 0.1200823887 -0.5475829249 H 0.0677642000 0 H3_0 H -0.2660102799 0.1789397689 -0.4763061089 H 0.0677642000 0 H8_0 H -0.0439644234 0.3498678298 -0.4958423218 H 0.1201610000 0 C3_0 C 0.9566181530 0.3882800343 -0.8072410544 C3 -0.3694294000 2 C7_0 C 0.7860176493 0.2345765766 -0.7695764289 C3 -0.1393062000 2 N2_0 N 0.4255861479 0.5499145215 -0.5802241637 N -0.4826460000 1 N1_0 N 0.9719062807 0.4861901672 -0.8012350096 N 0.6580224000 2 C4_0 C 1.1448984907 0.3502675404 -0.8642989676 C3 -0.0094750000 2 C6_0 C 0.9721130993 0.1989201759 -0.8260652704 C3 -0.1201610000 2 H7_0 H 0.6562902203 0.1865990318 -0.7336445376 H 0.1201610000 0 O0_0 O 0.7958631270 0.5250165676 -0.7521308585 O1 -0.3770620000 2 O1_0 O 1.1589916518 0.5318170341 -0.8442669224 O1 -0.3770620000 2 C5_0 C 1.1525276958 0.2565030208 -0.8741678632 C3 -0.1201610000 2 H4_0 H 1.2840027778 0.3978634059 -0.8995918528 H 0.1201610000 0 H6_0 H 0.9810389937 0.1247582928 -0.8329643427 H 0.1201610000 0 H5_0 H 1.3001593206 0.2263248661 -0.9178068159 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_280 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2566211129 _cell_length_b 3.9510777043 _cell_length_c 82.2460513205 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.3299462498 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0035047654 0.1896286398 0.1701222385 S2 -0.0456008000 3 C8_0 C -1.2182381621 0.0359994947 0.1749708368 C3 0.4517458000 2 C11_0 C -1.0268867306 0.0606919320 0.1499615470 C3 0.0995224000 2 N0_0 N -1.3038260857 0.0584257656 0.1896137531 N -0.5066723000 2 C9_0 C -1.3027266393 -0.1189334672 0.1613505012 C3 -0.4854364000 2 C1_0 C -0.8788291492 0.1270587025 0.1381216848 C4 -0.1639421000 3 C10_0 C -1.1917939828 -0.1004222559 0.1472789046 C3 -0.1193350000 2 C2_0 C -1.2503819636 0.1957595870 0.2042563644 C3 0.4659746000 2 H0_0 H -1.4362800330 -0.0402867345 0.1901002416 H 0.3325750000 0 C0_0 C -1.4748405996 -0.2815341787 0.1620426712 C2 0.5043514000 1 H1_0 H -0.7475831800 0.0165273344 0.1423851133 H 0.0677642000 0 H2_0 H -0.8555793786 0.3990235319 0.1363807050 H 0.0677642000 0 H3_0 H -0.9181384273 0.0142919186 0.1263555435 H 0.0677642000 0 H8_0 H -1.2329660171 -0.2088829970 0.1355943947 H 0.1201610000 0 C3_0 C -1.3735417355 0.1863555076 0.2176685013 C3 -0.3694294000 2 C7_0 C -1.0769327753 0.3501605071 0.2071226470 C3 -0.1393062000 2 N2_0 N -1.6168781840 -0.4206750233 0.1629638208 N -0.4826460000 1 N1_0 N -1.5510695759 0.0266480652 0.2166786155 N 0.6580224000 2 C4_0 C -1.3219529699 0.3281793516 0.2327678650 C3 -0.0094750000 2 C6_0 C -1.0291875044 0.4898283439 0.2220794264 C3 -0.1201610000 2 H7_0 H -0.9768323133 0.3609858669 0.1975019536 H 0.1201610000 0 O0_0 O -1.6478087646 0.0159654810 0.2290303639 O1 -0.3770620000 2 O1_0 O -1.6064890041 -0.1050060213 0.2033754392 O1 -0.3770620000 2 C5_0 C -1.1520440955 0.4802623467 0.2350344806 C3 -0.1201610000 2 H4_0 H -1.4191147708 0.3153745327 0.2426037164 H 0.1201610000 0 H6_0 H -0.8948146652 0.6105731998 0.2236342463 H 0.1201610000 0 H5_0 H -1.1152271441 0.5916329990 0.2467698556 H 0.1201610000 0 H4_1 H -1.2221245170 0.3388475272 0.1173578198 H 0.1201610000 0 C4_1 C -1.3249345048 0.3300393660 0.1075350654 C3 -0.0094750000 2 C3_1 C -1.2786042180 0.4727203291 0.0925116652 C3 -0.3694294000 2 C5_1 C -1.4951188495 0.1825634340 0.1096283618 C3 -0.1201610000 2 N1_1 N -1.1007503728 0.6298380138 0.0917604976 N 0.6580224000 2 C2_1 C -1.4069846363 0.4665297346 0.0789722977 C3 0.4659746000 2 C6_1 C -1.6229848327 0.1759325695 0.0965290889 C3 -0.1201610000 2 H5_1 H -1.5294862290 0.0728591681 0.1213115212 H 0.1201610000 0 O0_1 O -0.9992366240 0.6366803648 0.1042133626 O1 -0.3770620000 2 O1_1 O -1.0501313608 0.7630912947 0.0785537170 O1 -0.3770620000 2 N0_1 N -1.3584003711 0.6037273630 0.0643970527 N -0.5066723000 2 C7_1 C -1.5801018825 0.3146832169 0.0816313542 C3 -0.1393062000 2 H6_1 H -1.7572869570 0.0575022553 0.0979346801 H 0.1201610000 0 C8_1 C -1.4488913698 0.6256059214 0.0496157660 C3 0.4517458000 2 H0_1 H -1.2253405724 0.7006668423 0.0650619266 H 0.3325750000 0 H7_1 H -1.6839417177 0.3058178618 0.0718951071 H 0.1201610000 0 S0_1 S -1.6665291332 0.4763747213 0.0445454372 S2 -0.0456008000 3 C9_1 C -1.3680167884 0.7752246343 0.0360314005 C3 -0.4854364000 2 C11_1 C -1.6493623738 0.6007577885 0.0243463179 C3 0.0995224000 2 C0_1 C -1.1948094427 0.9351225877 0.0367845233 C2 0.5043514000 1 C10_1 C -1.4838668966 0.7555679642 0.0218134442 C3 -0.1193350000 2 C1_1 C -1.8027201673 0.5384838524 0.0123527247 C4 -0.1639421000 3 N2_1 N -1.0521553202 1.0739188188 0.0376104019 N -0.4826460000 1 H8_1 H -1.4436591373 0.8544866308 0.0100885811 H 0.1201610000 0 H1_1 H -1.8343405490 0.2676937020 0.0111567077 H 0.0677642000 0 H2_1 H -1.7645030792 0.6357997660 0.0003902826 H 0.0677642000 0 H3_1 H -1.9299942489 0.6639681689 0.0160617946 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_281 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.6311061957 _cell_length_b 3.8785065907 _cell_length_c 15.1339019825 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.8342997431 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0446230194 0.5650881251 0.9524339120 S2 -0.0456008000 3 C8_0 C 0.0491891116 0.4413001283 1.0635659259 C3 0.4517458000 2 C11_0 C 0.0240619110 0.4295988558 0.9420802287 C3 0.0995224000 2 N0_0 N 0.0638752421 0.4813190864 1.1217960993 N -0.5066723000 2 C9_0 C 0.0351782436 0.2919110788 1.0906517245 C3 -0.4854364000 2 C1_0 C 0.0123349287 0.4675009646 0.8557128324 C4 -0.1639421000 3 C10_0 C 0.0210428692 0.2903667603 1.0207811990 C3 -0.1193350000 2 C2_0 C 0.0787904283 0.6241506918 1.1122769696 C3 0.4659746000 2 H0_0 H 0.0639694958 0.4021333549 1.1874328616 H 0.3325750000 0 C0_0 C 0.0355911879 0.1547587438 1.1770684676 C2 0.5043514000 1 H1_0 H 0.0171270518 0.3356963747 0.8011657428 H 0.0677642000 0 H2_0 H 0.0103985288 0.7389254226 0.8359525755 H 0.0677642000 0 H3_0 H 0.0002625802 0.3550696652 0.8623438240 H 0.0677642000 0 H8_0 H 0.0090184312 0.1884293355 1.0294492095 H 0.1201610000 0 C3_0 C 0.0916817879 0.6582286776 1.1891236182 C3 -0.3694294000 2 C7_0 C 0.0824287164 0.7441471514 1.0296182475 C3 -0.1393062000 2 N2_0 N 0.0364015612 0.0368970273 1.2489936734 N -0.4826460000 1 N1_0 N 0.0897945986 0.5445730471 1.2770221447 N 0.6580224000 2 C4_0 C 0.1071173990 0.8039507348 1.1810799004 C3 -0.0094750000 2 C6_0 C 0.0976551129 0.8904081343 1.0234861587 C3 -0.1201610000 2 H7_0 H 0.0733600054 0.7170305998 0.9683988976 H 0.1201610000 0 O0_0 O 0.0767287032 0.3847060723 1.2877172250 O1 -0.3770620000 2 O1_0 O 0.1011580452 0.6028420771 1.3414583625 O1 -0.3770620000 2 C5_0 C 0.1101847499 0.9210632608 1.0993716417 C3 -0.1201610000 2 H4_0 H 0.1164905250 0.8167737360 1.2414147437 H 0.1201610000 0 H6_0 H 0.0998110127 0.9799548898 0.9582059556 H 0.1201610000 0 H5_0 H 0.1221969839 1.0334794342 1.0940077375 H 0.1201610000 0 H1_1 H 0.1260909741 0.5956654149 0.9354971433 H 0.0677642000 0 C1_1 C 0.1382942659 0.4897627113 0.9640897588 C4 -0.1639421000 3 C11_1 C 0.1499957078 0.5424519196 0.8998593373 C3 0.0995224000 2 H2_1 H 0.1367506338 0.2145757262 0.9776274246 H 0.0677642000 0 H3_1 H 0.1429227975 0.6151061851 1.0286269572 H 0.0677642000 0 S0_1 S 0.1706732535 0.4173922995 0.9275532905 S2 -0.0456008000 3 C10_1 C 0.1468909638 0.6864922228 0.8161647969 C3 -0.1193350000 2 C8_1 C 0.1752560327 0.5527323493 0.8257495057 C3 0.4517458000 2 C9_1 C 0.1611259189 0.6983916640 0.7730178097 C3 -0.4854364000 2 H8_1 H 0.1347493750 0.7843900644 0.7858491285 H 0.1201610000 0 N0_1 N 0.1900549716 0.5178064573 0.7953214960 N -0.5066723000 2 C0_1 C 0.1614489826 0.8454137795 0.6883053665 C2 0.5043514000 1 C2_1 C 0.2049213646 0.3763749270 0.8339675829 C3 0.4659746000 2 H0_1 H 0.1901715337 0.5886323137 0.7293475964 H 0.3325750000 0 N2_1 N 0.1620526167 0.9733478999 0.6187562237 N -0.4826460000 1 C3_1 C 0.2178611136 0.3261265393 0.7818349955 C3 -0.3694294000 2 C7_1 C 0.2084247923 0.2736188579 0.9247785686 C3 -0.1393062000 2 N1_1 N 0.2163263894 0.4333436922 0.6901060269 N 0.6580224000 2 C4_1 C 0.2330010758 0.1715852298 0.8199603330 C3 -0.0094750000 2 C6_1 C 0.2234332508 0.1228223381 0.9609379783 C3 -0.1201610000 2 H7_1 H 0.1994944416 0.3206303558 0.9691214524 H 0.1201610000 0 O0_1 O 0.2279412709 0.3727383669 0.6483318078 O1 -0.3770620000 2 O1_1 O 0.2033392172 0.5915868691 0.6533250301 O1 -0.3770620000 2 C5_1 C 0.2358303705 0.0679805428 0.9084601405 C3 -0.1201610000 2 H4_1 H 0.2424298137 0.1374417310 0.7779491660 H 0.1201610000 0 H6_1 H 0.2255163363 0.0493183473 1.0314416881 H 0.1201610000 0 H5_1 H 0.2476573702 -0.0501447429 0.9365847110 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_282 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9297162015 _cell_length_b 39.9480965289 _cell_length_c 15.2815130536 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.2077703562 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0671791149 0.4583604719 0.5641469696 S2 -0.0456008000 3 C8_0 C -0.0555730226 0.4684385872 0.6650392242 C3 0.4517458000 2 C11_0 C 0.0628053240 0.4156201664 0.5841550752 C3 0.0995224000 2 N0_0 N -0.1260050022 0.5016518652 0.6803368447 N -0.5066723000 2 C9_0 C -0.0937992313 0.4393287815 0.7135940213 C3 -0.4854364000 2 C1_0 C 0.1400381875 0.3910756621 0.5162027361 C4 -0.1639421000 3 C10_0 C -0.0226816633 0.4096465074 0.6665351800 C3 -0.1193350000 2 C2_0 C -0.0774052585 0.5196771723 0.7575097469 C3 0.4659746000 2 H0_0 H -0.2413928124 0.5159730164 0.6280822663 H 0.3325750000 0 C0_0 C -0.2170152016 0.4382914638 0.7957787437 C2 0.5043514000 1 H1_0 H 0.4038343552 0.3939718527 0.5014905219 H 0.0677642000 0 H2_0 H -0.0328935142 0.3944535940 0.4536290962 H 0.0677642000 0 H3_0 H 0.1119873809 0.3655142550 0.5402981893 H 0.0677642000 0 H8_0 H -0.0435892115 0.3845487675 0.6929464735 H 0.1201610000 0 C3_0 C -0.2176322450 0.5527056640 0.7609474870 C3 -0.3694294000 2 C7_0 C 0.1144054807 0.5071420373 0.8358549109 C3 -0.1393062000 2 N2_0 N -0.3237346137 0.4368464848 0.8634430913 N -0.4826460000 1 N1_0 N -0.4187674008 0.5680383737 0.6860941221 N 0.6580224000 2 C4_0 C -0.1690360040 0.5713515862 0.8398405819 C3 -0.0094750000 2 C6_0 C 0.1548374975 0.5258351853 0.9127613291 C3 -0.1201610000 2 H7_0 H 0.2355627725 0.4826799967 0.8351508019 H 0.1201610000 0 O0_0 O -0.4550291029 0.5530854842 0.6119220463 O1 -0.3770620000 2 O1_0 O -0.5593023049 0.5955122432 0.6948003062 O1 -0.3770620000 2 C5_0 C 0.0124895343 0.5579937553 0.9157276749 C3 -0.1201610000 2 H4_0 H -0.2803544354 0.5962930529 0.8386588476 H 0.1201610000 0 H6_0 H 0.3027798962 0.5156419091 0.9725025404 H 0.1201610000 0 H5_0 H 0.0488912652 0.5719251367 0.9774869444 H 0.1201610000 0 H8_1 H 0.5273083054 0.3726755473 0.8112511507 H 0.1201610000 0 C10_1 C 0.4258283813 0.3491135833 0.8319666784 C3 -0.1193350000 2 C9_1 C 0.3760222688 0.3201651492 0.7766416823 C3 -0.4854364000 2 C11_1 C 0.3368214669 0.3442929013 0.9143377208 C3 0.0995224000 2 C0_1 C 0.4579335758 0.3186362193 0.6900222992 C2 0.5043514000 1 C8_1 C 0.2416349566 0.2930009286 0.8190752555 C3 0.4517458000 2 S0_1 S 0.1909920490 0.3037566497 0.9258639082 S2 -0.0456008000 3 C1_1 C 0.3519900229 0.3686090065 0.9887666282 C4 -0.1639421000 3 N2_1 N 0.5317016810 0.3174428772 0.6184316285 N -0.4826460000 1 N0_1 N 0.1575300730 0.2630008282 0.7780529388 N -0.5066723000 2 H1_1 H 0.4372909734 0.3930069733 0.9670990833 H 0.0677642000 0 H2_1 H 0.0984121630 0.3716552818 1.0100019055 H 0.0677642000 0 H3_1 H 0.5291574288 0.3601011140 1.0467478572 H 0.0677642000 0 C2_1 C 0.0212347606 0.2342064741 0.8075244396 C3 0.4659746000 2 H0_1 H 0.1879748067 0.2610640981 0.7118896043 H 0.3325750000 0 C3_1 C -0.0586455498 0.2064608290 0.7484281950 C3 -0.3694294000 2 C7_1 C -0.0462722209 0.2298785191 0.8952394522 C3 -0.1393062000 2 N1_1 N 0.0129136711 0.2066727410 0.6590593639 N 0.6580224000 2 C4_1 C -0.2055231299 0.1770416656 0.7771868314 C3 -0.0094750000 2 C6_1 C -0.1919043127 0.2007591699 0.9221315478 C3 -0.1201610000 2 H7_1 H 0.0190990508 0.2494363851 0.9442071174 H 0.1201610000 0 O0_1 O 0.1384700747 0.2327482496 0.6287038827 O1 -0.3770620000 2 O1_1 O -0.0458446379 0.1810168454 0.6128103792 O1 -0.3770620000 2 C5_1 C -0.2757480110 0.1741833446 0.8628145578 C3 -0.1201610000 2 H4_1 H -0.2616318620 0.1567388648 0.7299570781 H 0.1201610000 0 H6_1 H -0.2418819911 0.1985681311 0.9902902457 H 0.1201610000 0 H5_1 H -0.3941766318 0.1514644911 0.8835590284 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_283 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.9873283832 _cell_length_b 3.9307152794 _cell_length_c 44.9602201700 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.2576276012 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1433602677 1.5862613056 -0.6602429392 S2 -0.0456008000 3 C8_0 C 0.2048507753 1.6714900999 -0.6478378986 C3 0.4517458000 2 C11_0 C 0.1211866866 1.7589581900 -0.7010024372 C3 0.0995224000 2 N0_0 N 0.2463561885 1.5937925953 -0.6169565707 N -0.5066723000 2 C9_0 C 0.2076962916 1.8362056247 -0.6745338179 C3 -0.4854364000 2 C1_0 C 0.0665637286 1.7726069355 -0.7264242036 C4 -0.1639421000 3 C10_0 C 0.1597417117 1.8799178680 -0.7045706091 C3 -0.1193350000 2 C2_0 C 0.2521862159 1.4305672812 -0.5882170167 C3 0.4659746000 2 H0_0 H 0.2806854473 1.6637872345 -0.6138814996 H 0.3325750000 0 C0_0 C 0.2528195623 1.9584097574 -0.6708905251 C2 0.5043514000 1 H1_0 H 0.0496206259 1.5183352210 -0.7330679327 H 0.0677642000 0 H2_0 H 0.0604650481 1.8970584049 -0.7500989108 H 0.0677642000 0 H3_0 H 0.0466136223 1.9171032166 -0.7161280568 H 0.0677642000 0 H8_0 H 0.1542072621 2.0037805626 -0.7278563749 H 0.1201610000 0 C3_0 C 0.3013243174 1.3790361405 -0.5591693527 C3 -0.3694294000 2 C7_0 C 0.2117311630 1.3056001687 -0.5852441311 C3 -0.1393062000 2 N2_0 N 0.2902946231 2.0682733846 -0.6673585472 N -0.4826460000 1 N1_0 N 0.3458456398 1.4966120036 -0.5582973872 N 0.6580224000 2 C4_0 C 0.3078949420 1.2129969199 -0.5295183581 C3 -0.0094750000 2 C6_0 C 0.2190911301 1.1395728942 -0.5558679941 C3 -0.1201610000 2 H7_0 H 0.1735852949 1.3386061102 -0.6062560647 H 0.1201610000 0 O0_0 O 0.3873973739 1.4406381119 -0.5324144592 O1 -0.3770620000 2 O1_0 O 0.3419907203 1.6584008296 -0.5839846408 O1 -0.3770620000 2 C5_0 C 0.2674707196 1.0917855373 -0.5277333172 C3 -0.1201610000 2 H4_0 H 0.3455476769 1.1841884588 -0.5078722237 H 0.1201610000 0 H6_0 H 0.1865815222 1.0472133865 -0.5549451169 H 0.1201610000 0 H5_0 H 0.2736051378 0.9621850367 -0.5045469469 H 0.1201610000 0 N2_1 N 0.0370044138 1.3309509762 -0.6778188849 N -0.4826460000 1 C0_1 C -0.0016088128 1.2839509871 -0.6796698969 C2 0.5043514000 1 C9_1 C -0.0479272734 1.2273764212 -0.6818246942 C3 -0.4854364000 2 C8_1 C -0.0526365016 1.0710079145 -0.6554904675 C3 0.4517458000 2 C10_1 C -0.0949840010 1.3249865461 -0.7104411459 C3 -0.1193350000 2 S0_1 S -0.1147238289 1.0538091815 -0.6667206201 S2 -0.0456008000 3 N0_1 N -0.0122440323 0.9616591615 -0.6254004921 N -0.5066723000 2 C11_1 C -0.1346482643 1.2465112874 -0.7063312586 C3 0.0995224000 2 H8_1 H -0.0988575266 1.4533656640 -0.7330826255 H 0.1201610000 0 C2_1 C -0.0085050784 0.7916156338 -0.5975255591 C3 0.4659746000 2 H0_1 H 0.0228880075 1.0147550420 -0.6218611831 H 0.3325750000 0 C1_1 C -0.1887600724 1.3112977383 -0.7304654840 C4 -0.1639421000 3 C3_1 C 0.0398112851 0.7181936534 -0.5684640278 C3 -0.3694294000 2 C7_1 C -0.0503887121 0.6800997655 -0.5956302159 C3 -0.1393062000 2 H1_1 H -0.1936530134 1.4470225449 -0.7533101760 H 0.0677642000 0 H2_1 H -0.2102701740 1.0734642965 -0.7391050370 H 0.0677642000 0 H3_1 H -0.2048627750 1.4644026074 -0.7179872428 H 0.0677642000 0 N1_1 N 0.0855603711 0.8183396352 -0.5668217509 N 0.6580224000 2 C4_1 C 0.0442543079 0.5452460425 -0.5396962302 C3 -0.0094750000 2 C6_1 C -0.0451409554 0.5060186127 -0.5671931440 C3 -0.1201610000 2 H7_1 H -0.0879742132 0.7263358823 -0.6169121389 H 0.1201610000 0 O0_1 O 0.1262690269 0.7475138506 -0.5407632586 O1 -0.3770620000 2 O1_1 O 0.0838440650 0.9790585390 -0.5918773238 O1 -0.3770620000 2 C5_1 C 0.0024100577 0.4372794189 -0.5389606112 C3 -0.1201610000 2 H4_1 H 0.0813725334 0.4990021261 -0.5179697726 H 0.1201610000 0 H6_1 H -0.0785680924 0.4199161450 -0.5671704762 H 0.1201610000 0 H5_1 H 0.0066032295 0.2971660160 -0.5167854104 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_284 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.8195702630 _cell_length_b 3.8474191354 _cell_length_c 30.3325189316 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.3962226420 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3225109767 0.0215961463 0.0158510397 S2 -0.0456008000 3 C8_0 C -0.3021916728 0.1501107186 0.0757518246 C3 0.4517458000 2 C11_0 C -0.4050502431 0.1350555162 -0.0059647736 C3 0.0995224000 2 N0_0 N -0.2417722666 0.1293275077 0.1168155756 N -0.5066723000 2 C9_0 C -0.3579289665 0.2821284096 0.0782655406 C3 -0.4854364000 2 C1_0 C -0.4537918151 0.0897506299 -0.0591918213 C4 -0.1639421000 3 C10_0 C -0.4157685705 0.2675592414 0.0315507152 C3 -0.1193350000 2 C2_0 C -0.1821275742 0.0015175770 0.1236928304 C3 0.4659746000 2 H0_0 H -0.2392563515 0.2145887238 0.1501254523 H 0.3325750000 0 C0_0 C -0.3556908321 0.4226308416 0.1218166559 C2 0.5043514000 1 H1_0 H -0.5021837434 0.1868070614 -0.0653036352 H 0.0677642000 0 H2_0 H -0.4591839587 -0.1837844560 -0.0706500580 H 0.0677642000 0 H3_0 H -0.4384580603 0.2316960959 -0.0835815091 H 0.0677642000 0 H8_0 H -0.4638414354 0.3523175754 0.0265362652 H 0.1201610000 0 C3_0 C -0.1276516765 -0.0114746219 0.1728168080 C3 -0.3694294000 2 C7_0 C -0.1705665157 -0.1242377136 0.0846045878 C3 -0.1393062000 2 N2_0 N -0.3531494443 0.5467965177 0.1579402175 N -0.4826460000 1 N1_0 N -0.1322230264 0.1095213497 0.2158613552 N 0.6580224000 2 C4_0 C -0.0661644619 -0.1435134413 0.1807698685 C3 -0.0094750000 2 C6_0 C -0.1096334959 -0.2544686773 0.0932987669 C3 -0.1201610000 2 H7_0 H -0.2096761972 -0.1172908944 0.0465361414 H 0.1201610000 0 O0_0 O -0.0840506534 0.0712400670 0.2577237732 O1 -0.3770620000 2 O1_0 O -0.1848046298 0.2558295969 0.2108061712 O1 -0.3770620000 2 C5_0 C -0.0568229280 -0.2639928867 0.1416139285 C3 -0.1201610000 2 H4_0 H -0.0260735240 -0.1474618038 0.2184327290 H 0.1201610000 0 H6_0 H -0.1033461067 -0.3507115557 0.0619313943 H 0.1201610000 0 H5_0 H -0.0086309248 -0.3630943923 0.1487472692 H 0.1201610000 0 N2_1 N -0.3545955534 -0.3100608638 -0.0884810151 N -0.4826460000 1 C0_1 C -0.3579747379 -0.3945817639 -0.1266913284 C2 0.5043514000 1 C9_1 C -0.3603346519 -0.4957095414 -0.1720451155 C3 -0.4854364000 2 C8_1 C -0.3057076914 -0.6389823720 -0.1751322185 C3 0.4517458000 2 C10_1 C -0.4165493168 -0.4609352236 -0.2195100509 C3 -0.1193350000 2 S0_1 S -0.3252739200 -0.7229306813 -0.2363066517 S2 -0.0456008000 3 N0_1 N -0.2468995372 -0.7007339284 -0.1338259028 N -0.5066723000 2 C11_1 C -0.4056808608 -0.5722640310 -0.2579712374 C3 0.0995224000 2 H8_1 H -0.4632590070 -0.3518836541 -0.2247075213 H 0.1201610000 0 C2_1 C -0.1884400103 -0.8394101115 -0.1280250666 C3 0.4659746000 2 H0_1 H -0.2444003488 -0.6356716212 -0.0997809603 H 0.3325750000 0 C1_1 C -0.4523678526 -0.5680769595 -0.3121182103 C4 -0.1639421000 3 C3_1 C -0.1343305993 -0.8810753871 -0.0791415986 C3 -0.3694294000 2 C7_1 C -0.1775775857 -0.9452423547 -0.1682851708 C3 -0.1393062000 2 H1_1 H -0.4987697744 -0.4438368840 -0.3180950922 H 0.0677642000 0 H2_1 H -0.4636490939 -0.8309859228 -0.3279671711 H 0.0677642000 0 H3_1 H -0.4314974481 -0.4227089753 -0.3327711858 H 0.0677642000 0 N1_1 N -0.1368122972 -0.7645508369 -0.0350777493 N 0.6580224000 2 C4_1 C -0.0746581958 -1.0300651309 -0.0725780648 C3 -0.0094750000 2 C6_1 C -0.1181094440 -1.0881507975 -0.1609532891 C3 -0.1201610000 2 H7_1 H -0.2158749106 -0.9110253822 -0.2062601626 H 0.1201610000 0 O0_1 O -0.0867675028 -0.7932020431 0.0059164196 O1 -0.3770620000 2 O1_1 O -0.1894500992 -0.6291807834 -0.0385691807 O1 -0.3770620000 2 C5_1 C -0.0661991101 -1.1338990674 -0.1128231797 C3 -0.1201610000 2 H4_1 H -0.0350843699 -1.0609290631 -0.0350814111 H 0.1201610000 0 H6_1 H -0.1120362540 -1.1643328817 -0.1932085133 H 0.1201610000 0 H5_1 H -0.0193508825 -1.2464172073 -0.1067495513 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_285 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8303773970 _cell_length_b 13.2583467545 _cell_length_c 12.2513431032 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.0338886812 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5189429259 0.8367989467 0.9637334533 S2 -0.0456008000 3 C8_0 C 0.4171744323 0.7188887544 0.9473987190 C3 0.4517458000 2 C11_0 C 0.6231955181 0.8243718675 1.1155315234 C3 0.0995224000 2 N0_0 N 0.3194964956 0.6730003570 0.8409275218 N -0.5066723000 2 C9_0 C 0.4664764773 0.6716631236 1.0568316372 C3 -0.4854364000 2 C1_0 C 0.7338870105 0.9086766778 1.1888808202 C4 -0.1639421000 3 C10_0 C 0.5846942309 0.7322300493 1.1515067256 C3 -0.1193350000 2 C2_0 C 0.1991402425 0.7172873584 0.7402713832 C3 0.4659746000 2 H0_0 H 0.3446383646 0.5979247470 0.8318452814 H 0.3325750000 0 C0_0 C 0.4013248450 0.5749140614 1.0688575121 C2 0.5043514000 1 H1_0 H 0.8230891455 0.8797836400 1.2753508106 H 0.0677642000 0 H2_0 H 0.6454954578 0.9670951595 1.2039475938 H 0.0677642000 0 H3_0 H 0.8202187862 0.9446770060 1.1474297682 H 0.0677642000 0 H8_0 H 0.6374869898 0.7073219076 1.2428392884 H 0.1201610000 0 C3_0 C 0.1402304803 0.6672064694 0.6288511171 C3 -0.3694294000 2 C7_0 C 0.1277817774 0.8148950988 0.7420724772 C3 -0.1393062000 2 N2_0 N 0.3457940105 0.4944260034 1.0768654903 N -0.4826460000 1 N1_0 N 0.2016299160 0.5676405312 0.6158839966 N 0.6580224000 2 C4_0 C 0.0188990130 0.7144081858 0.5263029795 C3 -0.0094750000 2 C6_0 C 0.0070811084 0.8596365569 0.6404168353 C3 -0.1201610000 2 H7_0 H 0.1660150915 0.8541838380 0.8259424364 H 0.1201610000 0 O0_0 O 0.2725466110 0.5130822842 0.7063834575 O1 -0.3770620000 2 O1_0 O 0.1830560133 0.5371726148 0.5157583014 O1 -0.3770620000 2 C5_0 C -0.0479683412 0.8099481380 0.5313508008 C3 -0.1201610000 2 H4_0 H -0.0238220385 0.6718568270 0.4444541636 H 0.1201610000 0 H6_0 H -0.0488536782 0.9340511603 0.6452856668 H 0.1201610000 0 H5_0 H -0.1467849810 0.8462314189 0.4537261921 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_286 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.9663548738 _cell_length_b 3.8882625509 _cell_length_c 15.1030534824 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.2144047653 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9068574365 0.8025618741 -0.8547476489 S2 -0.0456008000 3 C8_0 C -0.8969347795 0.6776786873 -0.9569123204 C3 0.4517458000 2 C11_0 C -0.9473126339 0.6552286049 -0.8817837791 C3 0.0995224000 2 N0_0 N -0.8676434126 0.7269473821 -0.9879931163 N -0.5066723000 2 C9_0 C -0.9242113828 0.5190758996 -1.0093140583 C3 -0.4854364000 2 C1_0 C -0.9711247731 0.6976586711 -0.8175602242 C4 -0.1639421000 3 C10_0 C -0.9525015712 0.5087280535 -0.9652329566 C3 -0.1193350000 2 C2_0 C -0.8383528620 0.8739240898 -0.9499891567 C3 0.4659746000 2 H0_0 H -0.8668981585 0.6511784477 -1.0535762978 H 0.3325750000 0 C0_0 C -0.9229721200 0.3868276718 -1.0954381727 C2 0.5043514000 1 H1_0 H -0.9949418309 0.5805920727 -0.8455501387 H 0.0677642000 0 H2_0 H -0.9753820553 0.9702588506 -0.8041489893 H 0.0677642000 0 H3_0 H -0.9618022543 0.5750245955 -0.7529076459 H 0.0677642000 0 H8_0 H -0.9756529424 0.3881703899 -0.9946869676 H 0.1201610000 0 C3_0 C -0.8122391007 0.9155809294 -1.0020852729 C3 -0.3694294000 2 C7_0 C -0.8319836191 0.9898285907 -0.8602078891 C3 -0.1393062000 2 N2_0 N -0.9212866404 0.2761539911 -1.1667481780 N -0.4826460000 1 N1_0 N -0.8147806516 0.7982339397 -1.0930116046 N 0.6580224000 2 C4_0 C -0.7821629267 1.0703353977 -0.9647313800 C3 -0.0094750000 2 C6_0 C -0.8021683479 1.1412784491 -0.8248014387 C3 -0.1201610000 2 H7_0 H -0.8503030902 0.9550463568 -0.8162178167 H 0.1201610000 0 O0_0 O -0.8406227451 0.6406928944 -1.1291961831 O1 -0.3770620000 2 O1_0 O -0.7912773377 0.8497120947 -1.1345985626 O1 -0.3770620000 2 C5_0 C -0.7769594014 1.1836392104 -0.8769870820 C3 -0.1201610000 2 H4_0 H -0.7632465307 1.0966062999 -1.0072623029 H 0.1201610000 0 H6_0 H -0.7984817443 1.2267047872 -0.7552494635 H 0.1201610000 0 H5_0 H -0.7535649275 1.3031121966 -0.8487162423 H 0.1201610000 0 H1_1 H -0.7460108005 1.0604508631 -0.6509652411 H 0.0677642000 0 C1_1 C -0.7225037944 1.1829519326 -0.6587356889 C4 -0.1639421000 3 C11_1 C -0.6988549915 1.1509815780 -0.5733060047 C3 0.0995224000 2 H2_1 H -0.7273860874 1.4533850152 -0.6773135573 H 0.0677642000 0 H3_1 H -0.7125890304 1.0577046636 -0.7139906634 H 0.0677642000 0 S0_1 S -0.6584308709 1.2979826350 -0.5657639099 S2 -0.0456008000 3 C10_1 C -0.7041192668 1.0109753587 -0.4936629458 C3 -0.1193350000 2 C8_1 C -0.6484773359 1.1791936494 -0.4545501392 C3 0.4517458000 2 C9_1 C -0.6757856976 1.0239274922 -0.4251184043 C3 -0.4854364000 2 H8_1 H -0.7274168252 0.8944300840 -0.4838916456 H 0.1201610000 0 N0_1 N -0.6191389279 1.2314339143 -0.3984253462 N -0.5066723000 2 C0_1 C -0.6744093775 0.8956536352 -0.3375188898 C2 0.5043514000 1 C2_1 C -0.5899050671 1.3763508892 -0.4124096122 C3 0.4659746000 2 H0_1 H -0.6183585572 1.1632755413 -0.3316800441 H 0.3325750000 0 N2_1 N -0.6724942289 0.7880649763 -0.2643733255 N -0.4826460000 1 C3_1 C -0.5637824636 1.4295552329 -0.3381703654 C3 -0.3694294000 2 C7_1 C -0.5836419381 1.4787799040 -0.4978368034 C3 -0.1393062000 2 N1_1 N -0.5661627918 1.3240509457 -0.2484650437 N 0.6580224000 2 C4_1 C -0.5338953484 1.5843591457 -0.3510758409 C3 -0.0094750000 2 C6_1 C -0.5539706447 1.6295861621 -0.5089891824 C3 -0.1201610000 2 H7_1 H -0.6018423885 1.4324209775 -0.5573673110 H 0.1201610000 0 O0_1 O -0.5917699608 1.1660967914 -0.2331823649 O1 -0.3770620000 2 O1_1 O -0.5427223216 1.3860570496 -0.1869484030 O1 -0.3770620000 2 C5_1 C -0.5288824813 1.6855860452 -0.4353970877 C3 -0.1201610000 2 H4_1 H -0.5148021640 1.6203967886 -0.2930057394 H 0.1201610000 0 H6_1 H -0.5503002554 1.7027130515 -0.5763171555 H 0.1201610000 0 H5_1 H -0.5054975818 1.8033356330 -0.4438278148 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_287 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.5846466669 _cell_length_b 20.9988360570 _cell_length_c 8.4627197321 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.4591771652 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8758710105 0.8275515619 0.0652483665 S2 -0.0456008000 3 C8_0 C -0.8232243219 0.8446202308 -0.1529918865 C3 0.4517458000 2 C11_0 C -0.8812976125 0.9072989982 0.1213044597 C3 0.0995224000 2 N0_0 N -0.8093682412 0.8008985344 -0.2789882628 N -0.5066723000 2 C9_0 C -0.8037701301 0.9107748775 -0.1813839363 C3 -0.4854364000 2 C1_0 C -0.9295670154 0.9262535861 0.3068706805 C4 -0.1639421000 3 C10_0 C -0.8395670249 0.9452944783 -0.0233103662 C3 -0.1193350000 2 C2_0 C -0.8098396118 0.7356276281 -0.2781355698 C3 0.4659746000 2 H0_0 H -0.7905769755 0.8186374646 -0.3999981912 H 0.3325750000 0 C0_0 C -0.7522847944 0.9429478082 -0.3437541892 C2 0.5043514000 1 H1_0 H -0.9338461902 0.9783570979 0.3174522855 H 0.0677642000 0 H2_0 H -0.8170711198 0.9092495216 0.3431318619 H 0.0677642000 0 H3_0 H -1.0759309071 0.9071866077 0.4063545451 H 0.0677642000 0 H8_0 H -0.8323931136 0.9970028012 -0.0206655624 H 0.1201610000 0 C3_0 C -0.7943153563 0.7005400868 -0.4301865028 C3 -0.3694294000 2 C7_0 C -0.8254322014 0.6989189508 -0.1315715796 C3 -0.1393062000 2 N2_0 N -0.7081429057 0.9735951417 -0.4730428504 N -0.4826460000 1 N1_0 N -0.7881100002 0.7304674552 -0.5851604297 N 0.6580224000 2 C4_0 C -0.7879452727 0.6336986604 -0.4325819416 C3 -0.0094750000 2 C6_0 C -0.8227046409 0.6330625271 -0.1360527022 C3 -0.1201610000 2 H7_0 H -0.8371682044 0.7219780259 -0.0120343504 H 0.1201610000 0 O0_0 O -0.7934713678 0.7906897016 -0.5909687904 O1 -0.3770620000 2 O1_0 O -0.7795521092 0.6969170282 -0.7103969988 O1 -0.3770620000 2 C5_0 C -0.8016612330 0.5996473485 -0.2877472842 C3 -0.1201610000 2 H4_0 H -0.7740732370 0.6101099135 -0.5521097254 H 0.1201610000 0 H6_0 H -0.8375150325 0.6074106922 -0.0183736681 H 0.1201610000 0 H5_0 H -0.7971063480 0.5478094464 -0.2917984174 H 0.1201610000 0 C9_1 C -1.3589363714 0.8853423966 0.1169108689 C3 -0.4854364000 2 C0_1 C -1.3775326755 0.8626805870 0.2808706813 C2 0.5043514000 1 C8_1 C -1.3360221203 0.8437160689 -0.0216683598 C3 0.4517458000 2 C10_1 C -1.3463639503 0.9507870243 0.0663124867 C3 -0.1193350000 2 N2_1 N -1.3861674928 0.8416260963 0.4126461995 N -0.4826460000 1 S0_1 S -1.2973447585 0.8863629798 -0.2095885393 S2 -0.0456008000 3 N0_1 N -1.3375049044 0.7790039441 -0.0052886339 N -0.5066723000 2 C11_1 C -1.3106595033 0.9591832729 -0.1067916662 C3 0.0995224000 2 H8_1 H -1.3652908414 0.9896185746 0.1581256973 H 0.1201610000 0 C2_1 C -1.3256047992 0.7305234359 -0.1182295542 C3 0.4659746000 2 H0_1 H -1.3466425601 0.7612553026 0.1130422992 H 0.3325750000 0 C1_1 C -1.2785615070 1.0188753205 -0.2124946548 C4 -0.1639421000 3 C3_1 C -1.3207630336 0.6657265987 -0.0659595618 C3 -0.3694294000 2 C7_1 C -1.3161682600 0.7402489366 -0.2874543411 C3 -0.1393062000 2 H1_1 H -1.3148622249 1.0604710240 -0.1239845884 H 0.0677642000 0 H2_1 H -1.3750035637 1.0207957299 -0.2764997023 H 0.0677642000 0 H3_1 H -1.1211186162 1.0232614084 -0.3181474866 H 0.0677642000 0 N1_1 N -1.3216560699 0.6494444252 0.0988902504 N 0.6580224000 2 C4_1 C -1.3095187716 0.6150678895 -0.1792531397 C3 -0.0094750000 2 C6_1 C -1.3025222505 0.6895639938 -0.3975063814 C3 -0.1201610000 2 H7_1 H -1.3230217604 0.7880048596 -0.3340480871 H 0.1201610000 0 O0_1 O -1.3345591050 0.6932667252 0.2072124766 O1 -0.3770620000 2 O1_1 O -1.3076776949 0.5924891190 0.1334587812 O1 -0.3770620000 2 C5_1 C -1.3000683856 0.6263324066 -0.3439266484 C3 -0.1201610000 2 H4_1 H -1.3076150182 0.5668233152 -0.1333156933 H 0.1201610000 0 H6_1 H -1.2964148674 0.6991939276 -0.5266495003 H 0.1201610000 0 H5_1 H -1.2923498563 0.5864766653 -0.4295281831 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_288 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4471596020 _cell_length_b 11.4149142524 _cell_length_c 13.6073120080 _cell_angle_alpha 106.3951498816 _cell_angle_beta 83.8676973234 _cell_angle_gamma 108.0216056043 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0018737124 0.2789188268 0.8199926977 S2 -0.0456008000 3 C8_0 C 1.2042940057 0.3669420417 0.8528789769 C3 0.4517458000 2 C11_0 C 1.0396099573 0.1345457372 0.8098994957 C3 0.0995224000 2 N0_0 N 1.2719748316 0.4961633589 0.8698087568 N -0.5066723000 2 C9_0 C 1.2976465812 0.2853219678 0.8558574771 C3 -0.4854364000 2 C1_0 C 0.9027034162 0.0128030096 0.7793093910 C4 -0.1639421000 3 C10_0 C 1.2014377688 0.1538776339 0.8317795856 C3 -0.1193350000 2 C2_0 C 1.2018293905 0.5936582362 0.8866644480 C3 0.4659746000 2 H0_0 H 1.4004461046 0.5313879539 0.8762350040 H 0.3325750000 0 C0_0 C 1.4689493050 0.3307301865 0.8768443567 C2 0.5043514000 1 H1_0 H 0.7900579734 0.0144587195 0.8277036967 H 0.0677642000 0 H2_0 H 0.9423416483 -0.0675915651 0.7858096929 H 0.0677642000 0 H3_0 H 0.8697673053 -0.0067641901 0.6989592619 H 0.0677642000 0 H8_0 H 1.2525687974 0.0771686019 0.8313264701 H 0.1201610000 0 C3_0 C 1.3062197870 0.7235608318 0.9092863332 C3 -0.3694294000 2 C7_0 C 1.0285162600 0.5741194001 0.8841066675 C3 -0.1393062000 2 N2_0 N 1.6122097773 0.3701029341 0.8921490724 N -0.4826460000 1 N1_0 N 1.4844399930 0.7568401946 0.9120828252 N 0.6580224000 2 C4_0 C 1.2369049707 0.8254196012 0.9296971750 C3 -0.0094750000 2 C6_0 C 0.9628844802 0.6757470952 0.9025095180 C3 -0.1201610000 2 H7_0 H 0.9419814837 0.4782898318 0.8691744633 H 0.1201610000 0 O0_0 O 1.5546031142 0.6690481604 0.8884018365 O1 -0.3770620000 2 O1_0 O 1.5676514864 0.8714710852 0.9367531050 O1 -0.3770620000 2 C5_0 C 1.0667830696 0.8022828188 0.9259346569 C3 -0.1201610000 2 H4_0 H 1.3215169245 0.9219900055 0.9482725617 H 0.1201610000 0 H6_0 H 0.8286212370 0.6566623906 0.8992022978 H 0.1201610000 0 H5_0 H 1.0134099426 0.8813603231 0.9416143753 H 0.1201610000 0 H3_1 H 0.6914302479 0.2370540355 0.7106002445 H 0.0677642000 0 C1_1 C 0.6507986339 0.1940528842 0.6309628888 C4 -0.1639421000 3 C11_1 C 0.5068657076 0.2327225334 0.6113043559 C3 0.0995224000 2 H1_1 H 0.7580222788 0.2222372051 0.5807555032 H 0.0677642000 0 H2_1 H 0.6157083277 0.0897307754 0.6156354248 H 0.0677642000 0 S0_1 S 0.5208275890 0.3936843692 0.6371918069 S2 -0.0456008000 3 C10_1 C 0.3547773206 0.1573291264 0.5728978430 C3 -0.1193350000 2 C8_1 C 0.3203449882 0.3611548753 0.5978887569 C3 0.4517458000 2 C9_1 C 0.2475892161 0.2287464450 0.5636590625 C3 -0.4854364000 2 H8_1 H 0.3159817805 0.0534229584 0.5520144915 H 0.1201610000 0 N0_1 N 0.2359725574 0.4479857106 0.6032046806 N -0.5066723000 2 C0_1 C 0.0879289682 0.1731675177 0.5217783161 C2 0.5043514000 1 C2_1 C 0.2875964524 0.5786418653 0.6277118451 C3 0.4659746000 2 H0_1 H 0.1090044104 0.4125137546 0.5911543934 H 0.3325750000 0 N2_1 N -0.0434514227 0.1260971021 0.4848023097 N -0.4826460000 1 C3_1 C 0.1689406412 0.6489997850 0.6407808268 C3 -0.3694294000 2 C7_1 C 0.4567787882 0.6507697934 0.6414639863 C3 -0.1393062000 2 N1_1 N -0.0070636036 0.5883119413 0.6309647452 N 0.6580224000 2 C4_1 C 0.2211354684 0.7830136426 0.6650485939 C3 -0.0094750000 2 C6_1 C 0.5049167708 0.7827988446 0.6662050806 C3 -0.1201610000 2 H7_1 H 0.5532771215 0.6033313327 0.6309130276 H 0.1201610000 0 O0_1 O -0.1042472290 0.6548348999 0.6492002402 O1 -0.3770620000 2 O1_1 O -0.0603719567 0.4671124776 0.6039316029 O1 -0.3770620000 2 C5_1 C 0.3875995261 0.8501962565 0.6780326020 C3 -0.1201610000 2 H4_1 H 0.1265183344 0.8311276583 0.6712081905 H 0.1201610000 0 H6_1 H 0.6369449304 0.8335057450 0.6754649872 H 0.1201610000 0 H5_1 H 0.4265665307 0.9540912454 0.6968138500 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_289 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6233793116 _cell_length_b 11.4107770197 _cell_length_c 14.3611877073 _cell_angle_alpha 86.3451820334 _cell_angle_beta 85.2302952007 _cell_angle_gamma 74.4838518715 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0958412419 0.7787188305 0.3723575631 S2 -0.0456008000 3 C8_0 C 0.1381577562 0.7890876291 0.2523065096 C3 0.4517458000 2 C11_0 C 0.2106057764 0.6249669519 0.3793634600 C3 0.0995224000 2 N0_0 N 0.0938388935 0.8930690448 0.1962048671 N -0.5066723000 2 C9_0 C 0.2366862084 0.6754356241 0.2190442146 C3 -0.4854364000 2 C1_0 C 0.2291547358 0.5561652909 0.4713588433 C4 -0.1639421000 3 C10_0 C 0.2778680661 0.5840255975 0.2926338991 C3 -0.1193350000 2 C2_0 C -0.0118464800 1.0079146855 0.2142978687 C3 0.4659746000 2 H0_0 H 0.1530763226 0.8886560007 0.1285261200 H 0.3325750000 0 C0_0 C 0.2896153204 0.6545929668 0.1238540393 C2 0.5043514000 1 H1_0 H 0.0960065534 0.5617222767 0.5090163215 H 0.0677642000 0 H2_0 H 0.3097498993 0.5922344357 0.5169321798 H 0.0677642000 0 H3_0 H 0.2983184575 0.4602871352 0.4599643246 H 0.0677642000 0 H8_0 H 0.3560748339 0.4907835543 0.2807758018 H 0.1201610000 0 C3_0 C -0.0212253823 1.1053892869 0.1450515607 C3 -0.3694294000 2 C7_0 C -0.1160528407 1.0375940964 0.2997254150 C3 -0.1393062000 2 N2_0 N 0.3329880929 0.6364060801 0.0447149490 N -0.4826460000 1 N1_0 N 0.0829236949 1.0902906017 0.0569971733 N 0.6580224000 2 C4_0 C -0.1318851058 1.2231512443 0.1617326611 C3 -0.0094750000 2 C6_0 C -0.2208278796 1.1548650806 0.3157612745 C3 -0.1201610000 2 H7_0 H -0.1175607856 0.9676244388 0.3546258856 H 0.1201610000 0 O0_0 O 0.0694971329 1.1796099648 0.0009761757 O1 -0.3770620000 2 O1_0 O 0.1877802699 0.9865622337 0.0376692962 O1 -0.3770620000 2 C5_0 C -0.2297621469 1.2485986684 0.2466108690 C3 -0.1201610000 2 H4_0 H -0.1387180557 1.2920837140 0.1052770208 H 0.1201610000 0 H6_0 H -0.2999068850 1.1735523275 0.3824928255 H 0.1201610000 0 H5_0 H -0.3151098178 1.3400967796 0.2591417453 H 0.1201610000 0 O1_1 O -0.0762114841 0.7504687192 0.5796480299 O1 -0.3770620000 2 N1_1 N -0.1940761108 0.8398309025 0.6110030360 N 0.6580224000 2 O0_1 O -0.2394537977 0.9395771635 0.5639405847 O1 -0.3770620000 2 C3_1 C -0.2792280841 0.8292539698 0.7032501115 C3 -0.3694294000 2 C2_1 C -0.4054024489 0.9300016763 0.7477410687 C3 0.4659746000 2 C4_1 C -0.2305694975 0.7141204923 0.7494883276 C3 -0.0094750000 2 N0_1 N -0.4533217862 1.0414768437 0.7013889586 N -0.5066723000 2 C7_1 C -0.4763969943 0.9071660013 0.8391726719 C3 -0.1393062000 2 C5_1 C -0.3036103250 0.6949864190 0.8386707157 C3 -0.1201610000 2 H4_1 H -0.1340694899 0.6413184943 0.7121623056 H 0.1201610000 0 C8_1 C -0.5594018528 1.1519520262 0.7301931960 C3 0.4517458000 2 H0_1 H -0.3951144951 1.0378405573 0.6333555368 H 0.3325750000 0 C6_1 C -0.4277400239 0.7927705188 0.8830835297 C3 -0.1201610000 2 H7_1 H -0.5770392841 0.9786695502 0.8757092923 H 0.1201610000 0 H5_1 H -0.2672547617 0.6053107692 0.8739902499 H 0.1201610000 0 S0_1 S -0.6359839127 1.1893708115 0.8436603077 S2 -0.0456008000 3 C9_1 C -0.6160777243 1.2538340243 0.6691832944 C3 -0.4854364000 2 H6_1 H -0.4903576298 0.7783603273 0.9523936628 H 0.1201610000 0 C11_1 C -0.7411077709 1.3397817166 0.8114540085 C3 0.0995224000 2 C0_1 C -0.5702633441 1.2503096818 0.5723272344 C2 0.5043514000 1 C10_1 C -0.7191032001 1.3594846945 0.7167056040 C3 -0.1193350000 2 C1_1 C -0.8353312241 1.4272901559 0.8842304266 C4 -0.1639421000 3 N2_1 N -0.5293669818 1.2473175680 0.4918918113 N -0.4826460000 1 H8_1 H -0.7747712249 1.4468146524 0.6806999892 H 0.1201610000 0 H1_1 H -0.9134435383 1.5116830741 0.8500407886 H 0.0677642000 0 H2_1 H -0.7372200557 1.4508623507 0.9269821940 H 0.0677642000 0 H3_1 H -0.9300556520 1.3903817066 0.9316568749 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_290 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.5324912778 _cell_length_b 3.8523218695 _cell_length_c 15.1387172242 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.0383741231 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6596235730 0.1819149270 -0.4695498032 S2 -0.0456008000 3 C8_0 C -0.6494986729 0.3021996610 -0.3643471037 C3 0.4517458000 2 C11_0 C -0.7004876260 0.3126585815 -0.4518730724 C3 0.0995224000 2 N0_0 N -0.6197264538 0.2604006686 -0.3266477747 N -0.5066723000 2 C9_0 C -0.6771018345 0.4453445720 -0.3177939241 C3 -0.4854364000 2 C1_0 C -0.7244840950 0.2788090091 -0.5228030285 C4 -0.1639421000 3 C10_0 C -0.7057816050 0.4457192141 -0.3685784265 C3 -0.1193350000 2 C2_0 C -0.5903578491 0.1212302713 -0.3584922438 C3 0.4659746000 2 H0_0 H -0.6187833702 0.3278298068 -0.2604778532 H 0.3325750000 0 C0_0 C -0.6760178826 0.5802243007 -0.2315932584 C2 0.5043514000 1 H1_0 H -0.7481031892 0.3971967550 -0.5004795274 H 0.0677642000 0 H2_0 H -0.7289913938 0.0064017419 -0.5397737333 H 0.0677642000 0 H3_0 H -0.7151035630 0.4098618958 -0.5835101115 H 0.0677642000 0 H8_0 H -0.7295705216 0.5421829629 -0.3429579592 H 0.1201610000 0 C3_0 C -0.5639233636 0.0704368304 -0.3002712603 C3 -0.3694294000 2 C7_0 C -0.5842815411 0.0214759217 -0.4476320354 C3 -0.1393062000 2 N2_0 N -0.6748992285 0.6988497295 -0.1605052318 N -0.4826460000 1 N1_0 N -0.5661379156 0.1730181717 -0.2091299681 N 0.6580224000 2 C4_0 C -0.5339441185 -0.0802677005 -0.3313819156 C3 -0.0094750000 2 C6_0 C -0.5545273331 -0.1254968412 -0.4768316959 C3 -0.1201610000 2 H7_0 H -0.6027272577 0.0670430821 -0.4959789309 H 0.1201610000 0 O0_0 O -0.5425406359 0.1105381378 -0.1618433325 O1 -0.3770620000 2 O1_0 O -0.5917941364 0.3289142329 -0.1783156944 O1 -0.3770620000 2 C5_0 C -0.5291452161 -0.1797450743 -0.4186547369 C3 -0.1201610000 2 H4_0 H -0.5146173597 -0.1148021718 -0.2850176329 H 0.1201610000 0 H6_0 H -0.5510264566 -0.1970566838 -0.5462941994 H 0.1201610000 0 H5_0 H -0.5057092531 -0.2947577495 -0.4413323614 H 0.1201610000 0 H4_1 H -0.7658470730 -0.1030808442 -0.3709876590 H 0.1201610000 0 C4_1 C -0.7844076387 -0.0095481687 -0.3223486493 C3 -0.0094750000 2 C3_1 C -0.8161232082 0.0547731138 -0.3517347067 C3 -0.3694294000 2 C5_1 C -0.7772729489 0.0506668889 -0.2354908582 C3 -0.1201610000 2 N1_1 N -0.8212582005 -0.0221402634 -0.4428733685 N 0.6580224000 2 C2_1 C -0.8418010674 0.1864779202 -0.2924810722 C3 0.4659746000 2 C6_1 C -0.8022355875 0.1797490587 -0.1765790845 C3 -0.1201610000 2 H5_1 H -0.7525108902 0.0026281415 -0.2134531528 H 0.1201610000 0 O0_1 O -0.8474171372 0.0813906188 -0.4765848336 O1 -0.3770620000 2 O1_1 O -0.7997378973 -0.1893380045 -0.4867413406 O1 -0.3770620000 2 N0_1 N -0.8726445396 0.2522204871 -0.3219422055 N -0.5066723000 2 C7_1 C -0.8336447792 0.2459724132 -0.2041728392 C3 -0.1393062000 2 H6_1 H -0.7970514781 0.2353437016 -0.1082107532 H 0.1201610000 0 C8_1 C -0.9020677342 0.3094547825 -0.2749617140 C3 0.4517458000 2 H0_1 H -0.8733078427 0.2300297825 -0.3899197592 H 0.3325750000 0 H7_1 H -0.8518904277 0.3564810160 -0.1569141508 H 0.1201610000 0 S0_1 S -0.9115710513 0.1871498726 -0.1666865147 S2 -0.0456008000 3 C9_1 C -0.9298861951 0.4485400575 -0.3132199028 C3 -0.4854364000 2 C11_1 C -0.9525100247 0.3162983781 -0.1720015071 C3 0.0995224000 2 C0_1 C -0.9288054610 0.5819366212 -0.3999164407 C2 0.5043514000 1 C10_1 C -0.9583915766 0.4475707945 -0.2537128535 C3 -0.1193350000 2 C1_1 C -0.9760564286 0.2871694742 -0.0934169826 C4 -0.1639421000 3 N2_1 N -0.9274388043 0.6986123287 -0.4714883818 N -0.4826460000 1 H8_1 H -0.9822541599 0.5492863408 -0.2708195512 H 0.1201610000 0 H1_1 H -0.9808748093 0.0155966771 -0.0749061663 H 0.0677642000 0 H2_1 H -0.9996262625 0.4098193519 -0.1079032635 H 0.0677642000 0 H3_1 H -0.9661408312 0.4161971633 -0.0357847220 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_291 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.4153925165 _cell_length_b 9.4668407499 _cell_length_c 14.4519460070 _cell_angle_alpha 101.1219237992 _cell_angle_beta 78.2274376632 _cell_angle_gamma 79.6821858665 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7761085269 0.5023475955 0.4376639644 S2 -0.0456008000 3 C8_0 C 0.9299782121 0.4921273021 0.3457038811 C3 0.4517458000 2 C11_0 C 0.6756990372 0.6603681932 0.4165467636 C3 0.0995224000 2 N0_0 N 1.0605261834 0.3866768930 0.3182369455 N -0.5066723000 2 C9_0 C 0.9016053756 0.6078739169 0.2993609685 C3 -0.4854364000 2 C1_0 C 0.5265949654 0.7377962229 0.4810909995 C4 -0.1639421000 3 C10_0 C 0.7566175205 0.7019459031 0.3407547286 C3 -0.1193350000 2 C2_0 C 1.1115177465 0.2735253192 0.3581128014 C3 0.4659746000 2 H0_0 H 1.1382334639 0.3894704207 0.2567815958 H 0.3325750000 0 C0_0 C 1.0053766866 0.6319365738 0.2222104449 C2 0.5043514000 1 H1_0 H 0.5311771990 0.7708778058 0.5572075562 H 0.0677642000 0 H2_0 H 0.4437103280 0.6697312282 0.4793296119 H 0.0677642000 0 H3_0 H 0.4868631091 0.8385639104 0.4584117750 H 0.0677642000 0 H8_0 H 0.7171260275 0.8011983028 0.3173156454 H 0.1201610000 0 C3_0 C 1.2511527967 0.1710775686 0.3103618057 C3 -0.3694294000 2 C7_0 C 1.0328253267 0.2511223662 0.4465253708 C3 -0.1393062000 2 N2_0 N 1.0897879903 0.6548684214 0.1582149559 N -0.4826460000 1 N1_0 N 1.3438016643 0.1830115983 0.2218355896 N 0.6580224000 2 C4_0 C 1.3038048516 0.0527160323 0.3495504777 C3 -0.0094750000 2 C6_0 C 1.0880671135 0.1356053765 0.4844143256 C3 -0.1201610000 2 H7_0 H 0.9286133232 0.3273776419 0.4878844457 H 0.1201610000 0 O0_0 O 1.3068074912 0.2932299686 0.1865309459 O1 -0.3770620000 2 O1_0 O 1.4589125528 0.0856242580 0.1803482668 O1 -0.3770620000 2 C5_0 C 1.2230531528 0.0338316248 0.4356336107 C3 -0.1201610000 2 H4_0 H 1.4108891935 -0.0206840187 0.3104304510 H 0.1201610000 0 H6_0 H 1.0252786968 0.1247203698 0.5538552308 H 0.1201610000 0 H5_0 H 1.2640077106 -0.0564880230 0.4667810221 H 0.1201610000 0 O1_1 O 0.4706944002 0.4231233058 0.3340016250 O1 -0.3770620000 2 N1_1 N 0.4161429812 0.5301007043 0.3011186735 N 0.6580224000 2 O0_1 O 0.2932303977 0.6149503641 0.3448646723 O1 -0.3770620000 2 C3_1 C 0.4974903448 0.5532764392 0.2123700593 C3 -0.3694294000 2 C2_1 C 0.6386193023 0.4593767787 0.1573176210 C3 0.4659746000 2 C4_1 C 0.4309871683 0.6738046120 0.1802398088 C3 -0.0094750000 2 N0_1 N 0.7069624986 0.3458587007 0.1910447840 N -0.5066723000 2 C7_1 C 0.7008909948 0.4894101014 0.0677595878 C3 -0.1393062000 2 C5_1 C 0.4984958805 0.7030123279 0.0940276452 C3 -0.1201610000 2 H4_1 H 0.3238246249 0.7406257366 0.2246423132 H 0.1201610000 0 C8_1 C 0.8439814187 0.2498266794 0.1552520395 C3 0.4517458000 2 H0_1 H 0.6403763271 0.3348423034 0.2545213223 H 0.3325750000 0 C6_1 C 0.6325833004 0.6076007699 0.0369224702 C3 -0.1201610000 2 H7_1 H 0.8014642834 0.4161279686 0.0186162939 H 0.1201610000 0 H5_1 H 0.4466854772 0.7971737409 0.0701031187 H 0.1201610000 0 S0_1 S 0.9879726067 0.2612049367 0.0630156761 S2 -0.0456008000 3 C9_1 C 0.8890443749 0.1268600163 0.1921537239 C3 -0.4854364000 2 H6_1 H 0.6830865849 0.6238403198 -0.0339869019 H 0.1201610000 0 C11_1 C 1.1050244185 0.1021815082 0.0711327316 C3 0.0995224000 2 C0_1 C 0.7962083288 0.0876900930 0.2679202110 C2 0.5043514000 1 C10_1 C 1.0368952554 0.0440331765 0.1430871177 C3 -0.1193350000 2 C1_1 C 1.2555857416 0.0454588818 0.0024567153 C4 -0.1639421000 3 N2_1 N 0.7194875266 0.0543148578 0.3308496407 N -0.4826460000 1 H8_1 H 1.0870276543 -0.0584169556 0.1592759210 H 0.1201610000 0 H1_1 H 1.2903075661 -0.0747056598 -0.0080758174 H 0.0677642000 0 H2_1 H 1.2568243896 0.0677144473 -0.0693877726 H 0.0677642000 0 H3_1 H 1.3404637372 0.0952540839 0.0297770530 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_292 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 37.5132851329 _cell_length_b 3.9713285341 _cell_length_c 37.8546118942 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.6835866291 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9190454829 0.2660712114 0.7302738400 S2 -0.0456008000 3 C8_0 C -0.8797226733 0.4513092886 0.7342187597 C3 0.4517458000 2 C11_0 C -0.9554410459 0.2626002303 0.7845251031 C3 0.0995224000 2 N0_0 N -0.8413942990 0.5352031112 0.6973887509 N -0.5066723000 2 C9_0 C -0.8946811715 0.5071601115 0.7766693726 C3 -0.4854364000 2 C1_0 C -0.9996785456 0.1347692269 0.8030917574 C4 -0.1639421000 3 C10_0 C -0.9377074003 0.3948661783 0.8049128604 C3 -0.1193350000 2 C2_0 C -0.8007249285 0.4907106221 0.6877252852 C3 0.4659746000 2 H0_0 H -0.8418957658 0.6334678660 0.6724552498 H 0.3325750000 0 C0_0 C -0.8714181047 0.6779974405 0.7903783825 C2 0.5043514000 1 H1_0 H -1.0202759463 0.3259325379 0.8019386909 H 0.0677642000 0 H2_0 H -1.0140282158 0.0665068583 0.8362807541 H 0.0677642000 0 H3_0 H -1.0003576253 -0.0903294751 0.7866367801 H 0.0677642000 0 H8_0 H -0.9548183644 0.4178907758 0.8391412913 H 0.1201610000 0 C3_0 C -0.7644872183 0.6101484212 0.6485931139 C3 -0.3694294000 2 C7_0 C -0.7923176755 0.3214337502 0.7152499275 C3 -0.1393062000 2 N2_0 N -0.8523777725 0.8242429212 0.8017378727 N -0.4826460000 1 N1_0 N -0.7686125240 0.7837417463 0.6179450853 N 0.6580224000 2 C4_0 C -0.7228118197 0.5656051151 0.6389516005 C3 -0.0094750000 2 C6_0 C -0.7511459427 0.2813156845 0.7051454835 C3 -0.1201610000 2 H7_0 H -0.8186858703 0.2167625164 0.7446740249 H 0.1201610000 0 O0_0 O -0.8054218729 0.8230517770 0.6246548332 O1 -0.3770620000 2 O1_0 O -0.7361398659 0.8956466506 0.5851628806 O1 -0.3770620000 2 C5_0 C -0.7158650830 0.4054036701 0.6669704520 C3 -0.1201610000 2 H4_0 H -0.6966791905 0.6640835393 0.6088938926 H 0.1201610000 0 H6_0 H -0.7459751712 0.1468410183 0.7270806318 H 0.1201610000 0 H5_0 H -0.6838864546 0.3749566671 0.6602976015 H 0.1201610000 0 O0_1 O -0.8973534043 0.5997364718 0.6415169470 O1 -0.3770620000 2 N1_1 N -0.9019392700 0.5568215611 0.6117139005 N 0.6580224000 2 O1_1 O -0.9347129439 0.6660639617 0.6135034461 O1 -0.3770620000 2 C3_1 C -0.8696183667 0.3843238265 0.5743089301 C3 -0.3694294000 2 C2_1 C -0.8709256731 0.3567133483 0.5372282435 C3 0.4659746000 2 C4_1 C -0.8353816304 0.2512365466 0.5750066896 C3 -0.0094750000 2 N0_1 N -0.9046824511 0.4890055966 0.5371766313 N -0.5066723000 2 C7_1 C -0.8362831379 0.1918934940 0.5020457974 C3 -0.1393062000 2 C5_1 C -0.8020618084 0.0905987255 0.5399487753 C3 -0.1201610000 2 H4_1 H -0.8358185565 0.2760164503 0.6038014444 H 0.1201610000 0 C8_1 C -0.9119176694 0.5320964483 0.5057803705 C3 0.4517458000 2 H0_1 H -0.9274589008 0.5863843554 0.5667263809 H 0.3325750000 0 C6_1 C -0.8027413942 0.0630241340 0.5033617095 C3 -0.1201610000 2 H7_1 H -0.8355869084 0.1612784414 0.4731472904 H 0.1201610000 0 H5_1 H -0.7760037830 -0.0126239580 0.5413561990 H 0.1201610000 0 S0_1 S -0.8781360017 0.4319881649 0.4528274491 S2 -0.0456008000 3 C9_1 C -0.9493516275 0.6805831446 0.5130039084 C3 -0.4854364000 2 H6_1 H -0.7770298016 -0.0641245953 0.4753309613 H 0.1201610000 0 C11_1 C -0.9133944888 0.5824099890 0.4401739848 C3 0.0995224000 2 C0_1 C -0.9817299765 0.8016909607 0.5531591492 C2 0.5043514000 1 C10_1 C -0.9494824652 0.7056399220 0.4754010807 C3 -0.1193350000 2 C1_1 C -0.9025853715 0.5617839260 0.3960182182 C4 -0.1639421000 3 N2_1 N -1.0077918941 0.9064630935 0.5866539242 N -0.4826460000 1 H8_1 H -0.9756134201 0.8126826874 0.4744787241 H 0.1201610000 0 H1_1 H -0.8712573320 0.6718074670 0.3728998691 H 0.0677642000 0 H2_1 H -0.9020967715 0.3004436240 0.3862610654 H 0.0677642000 0 H3_1 H -0.9267752974 0.6976257502 0.3938182289 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_293 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.3074795298 _cell_length_b 3.8950892623 _cell_length_c 41.1501391444 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1346819554 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7065544167 1.1124012613 0.4114611157 S2 -0.0456008000 3 C8_0 C -0.4910309817 0.9606025674 0.4016049368 C3 0.4517458000 2 C11_0 C -0.6794874245 1.0059384012 0.4521530115 C3 0.0995224000 2 N0_0 N -0.4089518951 0.9961667443 0.3716891442 N -0.5066723000 2 C9_0 C -0.4027211657 0.8300838727 0.4290857855 C3 -0.4854364000 2 C1_0 C -0.8282544082 1.0695801874 0.4761219372 C4 -0.1639421000 3 C10_0 C -0.5116906879 0.8604586331 0.4577260511 C3 -0.1193350000 2 C2_0 C -0.4886574037 0.9796686078 0.3414389290 C3 0.4659746000 2 H0_0 H -0.2723339450 1.0627880574 0.3708576164 H 0.3325750000 0 C0_0 C -0.2299182075 0.6701681349 0.4276378531 C2 0.5043514000 1 H1_0 H -0.9584436984 0.9603320069 0.4677635262 H 0.0677642000 0 H2_0 H -0.8510514288 1.3453235867 0.4798977850 H 0.0677642000 0 H3_0 H -0.7923565675 0.9522633717 0.4995469267 H 0.0677642000 0 H8_0 H -0.4680407594 0.7688842299 0.4814717130 H 0.1201610000 0 C3_0 C -0.3928389070 1.0942076535 0.3131527008 C3 -0.3694294000 2 C7_0 C -0.6662354563 0.8449993405 0.3367464399 C3 -0.1393062000 2 N2_0 N -0.0885185867 0.5293636654 0.4262531626 N -0.4826460000 1 N1_0 N -0.2134627677 1.2429552313 0.3149134673 N 0.6580224000 2 C4_0 C -0.4736334519 1.0700655895 0.2822215333 C3 -0.0094750000 2 C6_0 C -0.7433711160 0.8222201856 0.3060860386 C3 -0.1201610000 2 H7_0 H -0.7422689697 0.7494418374 0.3575946011 H 0.1201610000 0 O0_0 O -0.1261200289 1.2346416500 0.3414695430 O1 -0.3770620000 2 O1_0 O -0.1476448141 1.3813338780 0.2901839201 O1 -0.3770620000 2 C5_0 C -0.6469113552 0.9344058547 0.2785319807 C3 -0.1201610000 2 H4_0 H -0.3957406293 1.1571233891 0.2613327815 H 0.1201610000 0 H6_0 H -0.8788447349 0.7078040600 0.3035212835 H 0.1201610000 0 H5_0 H -0.7059162115 0.9100815937 0.2543293729 H 0.1201610000 0 H5_1 H -0.9274329955 1.3805909369 0.2415236689 H 0.1201610000 0 C5_1 C -0.9616718358 1.4901044156 0.2179483922 C3 -0.1201610000 2 C4_1 C -1.1309752663 1.6399371040 0.2132874096 C3 -0.0094750000 2 C6_1 C -0.8366884190 1.4801264779 0.1920416253 C3 -0.1201610000 2 C3_1 C -1.1797046235 1.7789322585 0.1829550417 C3 -0.3694294000 2 H4_1 H -1.2299566833 1.6534076431 0.2329231499 H 0.1201610000 0 C7_1 C -0.8816455467 1.6169776382 0.1620138010 C3 -0.1393062000 2 H6_1 H -0.7027107433 1.3614516762 0.1952373489 H 0.1201610000 0 N1_1 N -1.3567542586 1.9368625743 0.1807640004 N 0.6580224000 2 C2_1 C -1.0542475301 1.7688762604 0.1561473492 C3 0.4659746000 2 H7_1 H -0.7800226789 1.6059044880 0.1427833696 H 0.1201610000 0 O0_1 O -1.4092909819 2.0668072196 0.1540462282 O1 -0.3770620000 2 O1_1 O -1.4559297227 1.9478695679 0.2053831919 O1 -0.3770620000 2 N0_1 N -1.1049610801 1.9036252127 0.1267425627 N -0.5066723000 2 C8_1 C -1.0170281557 1.9257247566 0.0974483531 C3 0.4517458000 2 H0_1 H -1.2372538079 2.0008698344 0.1276395854 H 0.3325750000 0 S0_1 S -0.8012460114 1.7766689929 0.0878247088 S2 -0.0456008000 3 C9_1 C -1.0995137227 2.0777182592 0.0701432288 C3 -0.4854364000 2 C11_1 C -0.8213348873 1.9043713005 0.0474886088 C3 0.0995224000 2 C0_1 C -1.2719221428 2.2378232603 0.0715147940 C2 0.5043514000 1 C10_1 C -0.9862310473 2.0607610081 0.0420046599 C3 -0.1193350000 2 C1_1 C -0.6717396860 1.8378836198 0.0237744290 C4 -0.1639421000 3 N2_1 N -1.4141106250 2.3756089601 0.0733492887 N -0.4826460000 1 H8_1 H -1.0260093257 2.1654848577 0.0185323809 H 0.1201610000 0 H1_1 H -0.5404023001 1.9376184841 0.0326124848 H 0.0677642000 0 H2_1 H -0.7041129978 1.9627047146 0.0005380503 H 0.0677642000 0 H3_1 H -0.6532940559 1.5619107465 0.0194090537 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_294 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 7.3121023917 _cell_length_b 3.8942049821 _cell_length_c 41.7389192105 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.9295273784 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2880996082 0.8926991403 0.4336177114 S2 -0.0456008000 3 C8_0 C 0.0629930038 0.7403567284 0.4237278986 C3 0.4517458000 2 C11_0 C 0.3018659638 0.7849505470 0.4743187353 C3 0.0995224000 2 N0_0 N -0.0489514702 0.7768594395 0.3937976358 N -0.5066723000 2 C9_0 C 0.0023317481 0.6086844449 0.4512019007 C3 -0.4854364000 2 C1_0 C 0.4744415744 0.8486085729 0.4983148617 C4 -0.1639421000 3 C10_0 C 0.1398670260 0.6387375157 0.4798691439 C3 -0.1193350000 2 C2_0 C 0.0007355792 0.7632209274 0.3635457504 C3 0.4659746000 2 H0_0 H -0.1862669670 0.8433166636 0.3930088822 H 0.3325750000 0 C0_0 C -0.1718600708 0.4488405171 0.4497215684 C2 0.5043514000 1 H1_0 H 0.5963532385 0.7409611580 0.4898697546 H 0.0677642000 0 H2_0 H 0.4623812027 0.7298189670 0.5217159695 H 0.0677642000 0 H3_0 H 0.5004256965 1.1243943750 0.5022346457 H 0.0677642000 0 H8_0 H 0.1201405402 0.5459911341 0.5036083869 H 0.1201610000 0 C3_0 C -0.1230212851 0.8797194391 0.3352912327 C3 -0.3694294000 2 C7_0 C 0.1736715175 0.6295414390 0.3588053514 C3 -0.1393062000 2 N2_0 N -0.3146345970 0.3082401019 0.4483147485 N -0.4826460000 1 N1_0 N -0.3007953489 1.0274232361 0.3370910351 N 0.6580224000 2 C4_0 C -0.0727117201 0.8586594730 0.3043488034 C3 -0.0094750000 2 C6_0 C 0.2205794273 0.6098371017 0.3281269763 C3 -0.1201610000 2 H7_0 H 0.2702616699 0.5322834151 0.3796199592 H 0.1201610000 0 O0_0 O -0.3617697623 1.0169638240 0.3636474413 O1 -0.3770620000 2 O1_0 O -0.3911696516 1.1670297696 0.3123990923 O1 -0.3770620000 2 C5_0 C 0.0969805704 0.7241962169 0.3006129856 C3 -0.1201610000 2 H4_0 H -0.1712463847 0.9473616666 0.2834906243 H 0.1201610000 0 H6_0 H 0.3535462573 0.4962475795 0.3255273914 H 0.1201610000 0 H5_0 H 0.1321774531 0.7024413283 0.2763978261 H 0.1201610000 0 H8_1 H 0.2150353658 1.0385692184 0.5406537689 H 0.1201610000 0 C10_1 C 0.1986232022 1.1426627455 0.5641654358 C3 -0.1193350000 2 C9_1 C 0.3400280180 1.1258868389 0.5923165737 C3 -0.4854364000 2 C11_1 C 0.0391720849 1.2982745905 0.5696892028 C3 0.0995224000 2 C0_1 C 0.5137357867 0.9659126322 0.5936889436 C2 0.5043514000 1 C8_1 C 0.2849704056 1.2780239468 0.6196509845 C3 0.4517458000 2 S0_1 S 0.0595192094 1.4262063501 0.6100571654 S2 -0.0456008000 3 C1_1 C -0.1342724552 1.3639373639 0.5459908830 C4 -0.1639421000 3 N2_1 N 0.6576703040 0.8280815830 0.5955338277 N -0.4826460000 1 N0_1 N 0.4023229054 1.3008546995 0.6489342533 N -0.5066723000 2 H1_1 H -0.2564298536 1.2633493161 0.5548672451 H 0.0677642000 0 H2_1 H -0.1575521468 1.6399140444 0.5416606765 H 0.0677642000 0 H3_1 H -0.1251802018 1.2394602025 0.5227120162 H 0.0677642000 0 C2_1 C 0.3813499606 1.4366241730 0.6783494467 C3 0.4659746000 2 H0_1 H 0.5354699140 1.2039565042 0.6497949970 H 0.3325750000 0 C3_1 C 0.5338736782 1.4279522454 0.7051090422 C3 -0.3694294000 2 C7_1 C 0.2147571737 1.5883169534 0.6842650060 C3 -0.1393062000 2 N1_1 N 0.7086835786 1.2704528270 0.7028680478 N 0.6580224000 2 C4_1 C 0.5158671938 1.5680123899 0.7354474243 C3 -0.0094750000 2 C6_1 C 0.2002327564 1.7263213897 0.7143021628 C3 -0.1201610000 2 H7_1 H 0.0936673918 1.5982206436 0.6650769451 H 0.1201610000 0 O0_1 O 0.7340678637 1.1392712797 0.6761522980 O1 -0.3770620000 2 O1_1 O 0.8327923326 1.2610994165 0.7274389810 O1 -0.3770620000 2 C5_1 C 0.3513332209 1.7176764817 0.7401566425 C3 -0.1201610000 2 H4_1 H 0.6346963202 1.5554804099 0.7550502751 H 0.1201610000 0 H6_1 H 0.0695217819 1.8446988389 0.7175399807 H 0.1201610000 0 H5_1 H 0.3409478238 1.8280244068 0.7637324395 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_295 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 31.2353623969 _cell_length_b 3.9246030216 _cell_length_c 19.3094492313 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2908010154 0.2272752904 0.4368277572 S2 -0.0456008000 3 C8_0 C 0.3421992955 0.3562095237 0.4172005525 C3 0.4517458000 2 C11_0 C 0.2941075238 0.3784961868 0.5211712265 C3 0.0995224000 2 N0_0 N 0.3641024846 0.3014635786 0.3565956353 N -0.5066723000 2 C9_0 C 0.3608435176 0.5197458775 0.4744806531 C3 -0.4854364000 2 C1_0 C 0.2575505780 0.3338539579 0.5698176345 C4 -0.1639421000 3 C10_0 C 0.3329769736 0.5282187862 0.5331062119 C3 -0.1193350000 2 C2_0 C 0.3521834903 0.1516459685 0.2955773807 C3 0.4659746000 2 H0_0 H 0.3962482718 0.3682267262 0.3560613001 H 0.3325750000 0 C0_0 C 0.4022034220 0.6623670318 0.4721003716 C2 0.5043514000 1 H1_0 H 0.2281443643 0.4461082148 0.5485140425 H 0.0677642000 0 H2_0 H 0.2652546880 0.4544208278 0.6195044348 H 0.0677642000 0 H3_0 H 0.2511163718 0.0633297600 0.5797627309 H 0.0677642000 0 H8_0 H 0.3415193174 0.6434083984 0.5824187124 H 0.1201610000 0 C3_0 C 0.3831328278 0.0999628859 0.2416624831 C3 -0.3694294000 2 C7_0 C 0.3098561464 0.0437785616 0.2814615857 C3 -0.1393062000 2 N2_0 N 0.4363132078 0.7854377842 0.4684987775 N -0.4826460000 1 N1_0 N 0.4264660450 0.2178917928 0.2467307149 N 0.6580224000 2 C4_0 C 0.3716238046 -0.0623413367 0.1794691223 C3 -0.0094750000 2 C6_0 C 0.2991039612 -0.1121992153 0.2196033203 C3 -0.1201610000 2 H7_0 H 0.2845169245 0.0889130021 0.3189582966 H 0.1201610000 0 O0_0 O 0.4389541410 0.3625802708 0.3017756696 O1 -0.3770620000 2 O1_0 O 0.4509274028 0.1807365181 0.1961617278 O1 -0.3770620000 2 C5_0 C 0.3301338260 -0.1697276167 0.1681852704 C3 -0.1201610000 2 H4_0 H 0.3965748712 -0.0991154854 0.1409053011 H 0.1201610000 0 H6_0 H 0.2657562692 -0.1838528792 0.2115587183 H 0.1201610000 0 H5_0 H 0.3216209206 -0.2954832338 0.1198501132 H 0.1201610000 0 O1_1 O 0.1981021665 -0.1592186058 0.4713145889 O1 -0.3770620000 2 N1_1 N 0.1742738647 -0.2696161452 0.4244695693 N 0.6580224000 2 O0_1 O 0.1888154498 -0.4468200524 0.3750390897 O1 -0.3770620000 2 C3_1 C 0.1292881051 -0.1953728040 0.4273404298 C3 -0.3694294000 2 C2_1 C 0.0998773388 -0.2979076409 0.3742108548 C3 0.4659746000 2 C4_1 C 0.1149152569 -0.0158441308 0.4859233743 C3 -0.0094750000 2 N0_1 N 0.1143400364 -0.4720361277 0.3174159456 N -0.5066723000 2 C7_1 C 0.0563720860 -0.2099521157 0.3843319128 C3 -0.1393062000 2 C5_1 C 0.0721967498 0.0648891038 0.4939486839 C3 -0.1201610000 2 H4_1 H 0.1387674858 0.0573718409 0.5241695884 H 0.1201610000 0 C8_1 C 0.0943777594 -0.5638046693 0.2568765687 C3 0.4517458000 2 H0_1 H 0.1469922333 -0.5179445235 0.3206874157 H 0.3325750000 0 C6_1 C 0.0428878483 -0.0330989936 0.4423800299 C3 -0.1201610000 2 H7_1 H 0.0323324017 -0.2876076500 0.3467841508 H 0.1201610000 0 H5_1 H 0.0615223201 0.2057219483 0.5393857042 H 0.1201610000 0 S0_1 S 0.0425420887 -0.4683950680 0.2327341254 S2 -0.0456008000 3 C9_1 C 0.1153436180 -0.7409105730 0.2035211436 C3 -0.4854364000 2 H6_1 H 0.0089889959 0.0292959566 0.4475981068 H 0.1201610000 0 C11_1 C 0.0486761347 -0.6508117354 0.1513940910 C3 0.0995224000 2 C0_1 C 0.1572386988 -0.8703014656 0.2096938509 C2 0.5043514000 1 C10_1 C 0.0888217914 -0.7849017430 0.1439007119 C3 -0.1193350000 2 C1_1 C 0.0129870570 -0.6492550276 0.1002502693 C4 -0.1639421000 3 N2_1 N 0.1915991006 -0.9868000840 0.2154778424 N -0.4826460000 1 H8_1 H 0.0991677948 -0.9157581978 0.0972039308 H 0.1201610000 0 H1_1 H 0.0226280750 -0.7961480667 0.0545349148 H 0.0677642000 0 H2_1 H 0.0055570057 -0.3892575843 0.0830713678 H 0.0677642000 0 H3_1 H -0.0163367023 -0.7593212104 0.1222223943 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_296 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 35.0543980858 _cell_length_b 4.2288011025 _cell_length_c 17.6862598605 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.5887682226 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1681501250 0.6279882112 0.5446628712 S2 -0.0456008000 3 C8_0 C 0.1294243706 0.4136574918 0.5325774608 C3 0.4517458000 2 C11_0 C 0.1987879060 0.6824816247 0.4361526385 C3 0.0995224000 2 N0_0 N 0.0940271108 0.2934734208 0.6037030033 N -0.5066723000 2 C9_0 C 0.1402672472 0.3851029107 0.4464201157 C3 -0.4854364000 2 C1_0 C 0.2404844916 0.8562395213 0.4014778731 C4 -0.1639421000 3 C10_0 C 0.1797120523 0.5418229595 0.3922731749 C3 -0.1193350000 2 C2_0 C 0.0519135334 0.3707630774 0.6291262910 C3 0.4659746000 2 H0_0 H 0.0989721924 0.1640769660 0.6475549521 H 0.3325750000 0 C0_0 C 0.1155853619 0.2097791053 0.4165403241 C2 0.5043514000 1 H1_0 H 0.2502649396 0.9256594545 0.3353571524 H 0.0677642000 0 H2_0 H 0.2662457896 0.7089440328 0.4018843185 H 0.0677642000 0 H3_0 H 0.2380474519 1.0716230248 0.4381167021 H 0.0677642000 0 H8_0 H 0.1937816905 0.5472708189 0.3231953577 H 0.1201610000 0 C3_0 C 0.0177034840 0.2541353209 0.7067998529 C3 -0.3694294000 2 C7_0 C 0.0403675841 0.5772669224 0.5801053339 C3 -0.1393062000 2 N2_0 N 0.0953834530 0.0620199338 0.3917141172 N -0.4826460000 1 N1_0 N 0.0249858581 0.0426396665 0.7621123878 N 0.6580224000 2 C4_0 C -0.0252123710 0.3423375367 0.7316576721 C3 -0.0094750000 2 C6_0 C -0.0019123429 0.6616956175 0.6061823870 C3 -0.1201610000 2 H7_0 H 0.0655272657 0.6758780052 0.5215568928 H 0.1201610000 0 O0_0 O -0.0059839898 -0.0447681651 0.8301551774 O1 -0.3770620000 2 O1_0 O 0.0627637547 -0.0537642550 0.7406686241 O1 -0.3770620000 2 C5_0 C -0.0352314993 0.5431428043 0.6820230977 C3 -0.1201610000 2 H4_0 H -0.0498880967 0.2443546171 0.7907942105 H 0.1201610000 0 H6_0 H -0.0097330659 0.8276215295 0.5682619532 H 0.1201610000 0 H5_0 H -0.0682158146 0.6113002371 0.7002005052 H 0.1201610000 0 O0_1 O 0.1521633389 0.1780392193 0.6958312234 O1 -0.3770620000 2 N1_1 N 0.1545396297 0.0912097358 0.7607262093 N 0.6580224000 2 O1_1 O 0.1838188094 -0.0964650563 0.7559366711 O1 -0.3770620000 2 C3_1 C 0.1231881033 0.2028615482 0.8427539300 C3 -0.3694294000 2 C2_1 C 0.1226496142 0.1018823991 0.9205757707 C3 0.4659746000 2 C4_1 C 0.0918763066 0.4121808169 0.8437003083 C3 -0.0094750000 2 N0_1 N 0.1542819028 -0.0948198857 0.9182425779 N -0.5066723000 2 C7_1 C 0.0885272544 0.2137770665 0.9968669710 C3 -0.1393062000 2 C5_1 C 0.0593991237 0.5216553751 0.9197103154 C3 -0.1201610000 2 H4_1 H 0.0939125646 0.4882786628 0.7832933692 H 0.1201610000 0 C8_1 C 0.1625297824 -0.2182940103 0.9806727795 C3 0.4517458000 2 H0_1 H 0.1759732951 -0.1498810636 0.8556680948 H 0.3325750000 0 C6_1 C 0.0577145152 0.4179889475 0.9965574133 C3 -0.1201610000 2 H7_1 H 0.0855681542 0.1365327340 1.0578808577 H 0.1201610000 0 H5_1 H 0.0360060587 0.6887972080 0.9186437509 H 0.1201610000 0 S0_1 S 0.1316343404 -0.1851657644 1.0898340941 S2 -0.0456008000 3 C9_1 C 0.1992172088 -0.4011148164 0.9624624390 C3 -0.4854364000 2 H6_1 H 0.0323005878 0.4994620339 1.0574043617 H 0.1201610000 0 C11_1 C 0.1673459427 -0.4062198245 1.1115160896 C3 0.0995224000 2 C0_1 C 0.2299345482 -0.4758279415 0.8786728660 C2 0.5043514000 1 C10_1 C 0.2013302359 -0.5035098119 1.0374792656 C3 -0.1193350000 2 C1_1 C 0.1581571223 -0.4780531628 1.2007583456 C4 -0.1639421000 3 N2_1 N 0.2551914920 -0.5373041349 0.8086952228 N -0.4826460000 1 H8_1 H 0.2273568122 -0.6483132159 1.0357013192 H 0.1201610000 0 H1_1 H 0.1864170810 -0.5911129386 1.2003564637 H 0.0677642000 0 H2_1 H 0.1309829924 -0.6425344711 1.2317350786 H 0.0677642000 0 H3_1 H 0.1505610303 -0.2651305369 1.2407229022 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_297 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 32.1433959027 _cell_length_b 8.1265792363 _cell_length_c 26.6420790330 _cell_angle_alpha 90.0000000000 _cell_angle_beta 137.4266623438 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2020459748 -0.0618336915 -0.6696204028 S2 -0.0456008000 3 C8_0 C -0.1660333650 0.0730136272 -0.5969976039 C3 0.4517458000 2 C11_0 C -0.2703546989 0.0489608840 -0.7290098596 C3 0.0995224000 2 N0_0 N -0.1046068061 0.0719015726 -0.5300886196 N -0.5066723000 2 C9_0 C -0.2063659165 0.1992641221 -0.6189282498 C3 -0.4854364000 2 C1_0 C -0.3241859791 -0.0062220903 -0.8071473763 C4 -0.1639421000 3 C10_0 C -0.2655116230 0.1847206526 -0.6945333944 C3 -0.1193350000 2 C2_0 C -0.0639150870 -0.0569357969 -0.4930546962 C3 0.4659746000 2 H0_0 H -0.0827210164 0.1837310496 -0.5061204670 H 0.3325750000 0 C0_0 C -0.1874942488 0.3258093263 -0.5694643282 C2 0.5043514000 1 H1_0 H -0.3633549586 0.0752272521 -0.8343971016 H 0.0677642000 0 H2_0 H -0.3371156196 -0.1338147730 -0.8098232958 H 0.0677642000 0 H3_0 H -0.3141534510 -0.0008303403 -0.8386683020 H 0.0677642000 0 H8_0 H -0.3021740627 0.2742397157 -0.7217962880 H 0.1201610000 0 C3_0 C 0.0010551490 -0.0283908259 -0.4353924374 C3 -0.3694294000 2 C7_0 C -0.0838298426 -0.2220776232 -0.5095601654 C3 -0.1393062000 2 N2_0 N -0.1694513307 0.4287921578 -0.5263820807 N -0.4826460000 1 N1_0 N 0.0267143475 0.1343902741 -0.4143706710 N 0.6580224000 2 C4_0 C 0.0427637825 -0.1607771511 -0.3977939093 C3 -0.0094750000 2 C6_0 C -0.0422110308 -0.3504710992 -0.4724529357 C3 -0.1201610000 2 H7_0 H -0.1328549368 -0.2480887323 -0.5512728849 H 0.1201610000 0 O0_0 O 0.0831993066 0.1513715052 -0.3694112816 O1 -0.3770620000 2 O1_0 O -0.0086664259 0.2576273157 -0.4421440742 O1 -0.3770620000 2 C5_0 C 0.0214647472 -0.3209174617 -0.4164750096 C3 -0.1201610000 2 H4_0 H 0.0916349990 -0.1315366131 -0.3534690754 H 0.1201610000 0 H6_0 H -0.0591461063 -0.4763414803 -0.4859123525 H 0.1201610000 0 H5_0 H 0.0532434098 -0.4242547685 -0.3876773992 H 0.1201610000 0 C0_1 C -0.2971852633 -0.3345788008 -0.6649056671 C2 0.5043514000 1 N2_1 N -0.3136423977 -0.4361609736 -0.7077163995 N -0.4826460000 1 C9_1 C -0.2803601960 -0.2086413171 -0.6163143208 C3 -0.4854364000 2 C8_1 C -0.3220693274 -0.0845445628 -0.6404715234 C3 0.4517458000 2 C10_1 C -0.2219067409 -0.1906864237 -0.5403412451 C3 -0.1193350000 2 S0_1 S -0.2881352538 0.0521277324 -0.5690539865 S2 -0.0456008000 3 N0_1 N -0.3829672853 -0.0849054561 -0.7085256375 N -0.5066723000 2 C11_1 C -0.2187264238 -0.0541382970 -0.5075853547 C3 0.0995224000 2 H8_1 H -0.1843552712 -0.2779575930 -0.5116645109 H 0.1201610000 0 C2_1 C -0.4236267329 0.0440555963 -0.7458229834 C3 0.4659746000 2 H0_1 H -0.4047071722 -0.1969357218 -0.7318313970 H 0.3325750000 0 C1_1 C -0.1654849792 0.0083608988 -0.4305736829 C4 -0.1639421000 3 C3_1 C -0.4886376220 0.0170523913 -0.8029511023 C3 -0.3694294000 2 C7_1 C -0.4033843678 0.2087780391 -0.7300594877 C3 -0.1393062000 2 H1_1 H -0.1274711961 -0.0801791162 -0.3991535612 H 0.0677642000 0 H2_1 H -0.1494283108 0.1280950544 -0.4304376455 H 0.0677642000 0 H3_1 H -0.1774650431 0.0252790899 -0.4014631779 H 0.0677642000 0 N1_1 N -0.5147261879 -0.1447546604 -0.8220304852 N 0.6580224000 2 C4_1 C -0.5299686314 0.1500235507 -0.8407506871 C3 -0.0094750000 2 C6_1 C -0.4446551525 0.3380593785 -0.7675904517 C3 -0.1201610000 2 H7_1 H -0.3543189819 0.2335081295 -0.6890235675 H 0.1201610000 0 O0_1 O -0.5704471232 -0.1593915431 -0.8616418019 O1 -0.3770620000 2 O1_1 O -0.4803692638 -0.2689577789 -0.7974440981 O1 -0.3770620000 2 C5_1 C -0.5083603896 0.3097883981 -0.8230598108 C3 -0.1201610000 2 H4_1 H -0.5789082557 0.1217339938 -0.8844979993 H 0.1201610000 0 H6_1 H -0.4273327503 0.4634178365 -0.7547910054 H 0.1201610000 0 H5_1 H -0.5399706610 0.4135688029 -0.8520368886 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_298 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.3166982168 _cell_length_b 3.8928794865 _cell_length_c 41.0915333216 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.8663462652 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4937154627 0.7281362529 0.6601989481 S2 -0.0456008000 3 C8_0 C -0.7094876228 0.8754622375 0.6504538396 C3 0.4517458000 2 C11_0 C -0.5144657730 0.8565518955 0.7005530331 C3 0.0995224000 2 N0_0 N -0.7966760259 0.8521474609 0.6210583308 N -0.5066723000 2 C9_0 C -0.7925023030 1.0273428199 0.6777369618 C3 -0.4854364000 2 C1_0 C -0.3649113887 0.7922472194 0.7243341842 C4 -0.1639421000 3 C10_0 C -0.6797503240 1.0110540523 0.7059791338 C3 -0.1193350000 2 C2_0 C -0.7448731233 0.7170407090 0.5916692977 C3 0.4659746000 2 H0_0 H -0.9289761137 0.9482090720 0.6200704042 H 0.3325750000 0 C0_0 C -0.9648699946 1.1868405612 0.6762928803 C2 0.5043514000 1 H1_0 H -0.3977673114 0.9163557688 0.7476217517 H 0.0677642000 0 H2_0 H -0.2341140537 0.8941737364 0.7155169295 H 0.0677642000 0 H3_0 H -0.3452954187 0.5163384341 0.7286682834 H 0.0677642000 0 H8_0 H -0.7202351891 1.1148681412 0.7294859618 H 0.1201610000 0 C3_0 C -0.8692748513 0.7259245102 0.5646960299 C3 -0.3694294000 2 C7_0 C -0.5720956832 0.5658618064 0.5859828541 C3 -0.1393062000 2 N2_0 N -1.1068550095 1.3247630219 0.6744303251 N -0.4826460000 1 N1_0 N -1.0463711278 0.8825098876 0.5666538126 N 0.6580224000 2 C4_0 C -0.8193198177 0.5870261432 0.5343929231 C3 -0.0094750000 2 C6_0 C -0.5259471808 0.4288301590 0.5559764161 C3 -0.1201610000 2 H7_0 H -0.4712565720 0.5553463467 0.6053480955 H 0.1201610000 0 O0_0 O -1.1005322950 1.0107363322 0.5933837953 O1 -0.3770620000 2 O1_0 O -1.1440722748 0.8941999718 0.5418357628 O1 -0.3770620000 2 C5_0 C -0.6498288793 0.4380848950 0.5298972613 C3 -0.1201610000 2 H4_0 H -0.9173741184 0.5993652423 0.5145998665 H 0.1201610000 0 H6_0 H -0.3919205238 0.3104696534 0.5529119317 H 0.1201610000 0 H5_0 H -0.6143327977 0.3287486234 0.5063356165 H 0.1201610000 0 H8_1 H -0.6624234613 0.6071097376 0.7664408971 H 0.1201610000 0 C10_1 C -0.7053111067 0.5147743605 0.7902404091 C3 -0.1193350000 2 C9_1 C -0.5958620013 0.5452770802 0.8188488958 C3 -0.4854364000 2 C11_1 C -0.8726662832 0.3687319986 0.7959151524 C3 0.0995224000 2 C0_1 C -0.4232506360 0.7052547930 0.8201951583 C2 0.5043514000 1 C8_1 C -0.6831019671 0.4129752817 0.8463890858 C3 0.4517458000 2 S0_1 S -0.8985270709 0.2604992862 0.8366498910 S2 -0.0456008000 3 C1_1 C -1.0214994696 0.3049645100 0.7719585514 C4 -0.1639421000 3 N2_1 N -0.2819866934 0.8460850297 0.8215059682 N -0.4826460000 1 N0_1 N -0.5999426482 0.3766994525 0.8762485686 N -0.5066723000 2 H1_1 H -1.0437612305 0.0290347919 0.7681041544 H 0.0677642000 0 H2_1 H -0.9863008745 0.4231304157 0.7485026328 H 0.0677642000 0 H3_1 H -1.1516344222 0.4131681622 0.7804098091 H 0.0677642000 0 C2_1 C -0.6785694455 0.3843140475 0.9065621075 C3 0.4659746000 2 H0_1 H -0.4629120153 0.3140418996 0.8768383553 H 0.3325750000 0 C3_1 C -0.5813729754 0.2646145316 0.9345303213 C3 -0.3694294000 2 C7_1 C -0.8564654865 0.5144028574 0.9117153802 C3 -0.1393062000 2 N1_1 N -0.4015557330 0.1181250264 0.9321707721 N 0.6580224000 2 C4_1 C -0.6608165868 0.2808504065 0.9656644791 C3 -0.0094750000 2 C6_1 C -0.9324072688 0.5289332394 0.9425396574 C3 -0.1201610000 2 H7_1 H -0.9337265374 0.6133251570 0.8911329473 H 0.1201610000 0 O0_1 O -0.3357748336 -0.0305437991 0.9563839613 O1 -0.3770620000 2 O1_1 O -0.3142626701 0.1393672898 0.9056237908 O1 -0.3770620000 2 C5_1 C -0.8344553817 0.4130214708 0.9698124792 C3 -0.1201610000 2 H4_1 H -0.5815327246 0.1901816943 0.9862869701 H 0.1201610000 0 H6_1 H -1.0683605090 0.6398728897 0.9454326001 H 0.1201610000 0 H5_1 H -0.8924583346 0.4317000641 0.9941659892 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_299 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.7586188519 _cell_length_b 9.4323299168 _cell_length_c 15.2026370647 _cell_angle_alpha 79.9088679364 _cell_angle_beta 99.0731912187 _cell_angle_gamma 104.4222035177 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3981394990 0.4761468755 0.1423317662 S2 -0.0456008000 3 C8_0 C 0.1937263457 0.4307502338 0.1355375127 C3 0.4517458000 2 C11_0 C 0.4200484218 0.5691879568 0.2342576867 C3 0.0995224000 2 N0_0 N 0.0878220510 0.3539515294 0.0743635853 N -0.5066723000 2 C9_0 C 0.1450602192 0.4892440915 0.2026335301 C3 -0.4854364000 2 C1_0 C 0.5810700875 0.6403489706 0.2751258914 C4 -0.1639421000 3 C10_0 C 0.2750484071 0.5659541418 0.2583898326 C3 -0.1193350000 2 C2_0 C 0.1071474144 0.2758109578 0.0105480161 C3 0.4659746000 2 H0_0 H -0.0317292457 0.3473491035 0.0763692458 H 0.3325750000 0 C0_0 C -0.0158176684 0.4738278215 0.2119826050 C2 0.5043514000 1 H1_0 H 0.6059225151 0.7612966564 0.2570925772 H 0.0677642000 0 H2_0 H 0.6746152182 0.6007750788 0.2533186935 H 0.0677642000 0 H3_0 H 0.5870238189 0.6181336820 0.3487583645 H 0.0677642000 0 H8_0 H 0.2620478663 0.6158325400 0.3152714278 H 0.1201610000 0 C3_0 C -0.0286480095 0.2043491900 -0.0449196116 C3 -0.3694294000 2 C7_0 C 0.2567173154 0.2585837332 -0.0037591975 C3 -0.1393062000 2 N2_0 N -0.1500484123 0.4619362173 0.2186736132 N -0.4826460000 1 N1_0 N -0.1876897263 0.2103869229 -0.0366277103 N 0.6580224000 2 C4_0 C -0.0104843309 0.1228944390 -0.1100432419 C3 -0.0094750000 2 C6_0 C 0.2716076981 0.1762698838 -0.0675802828 C3 -0.1201610000 2 H7_0 H 0.3633632397 0.3093939945 0.0368061875 H 0.1201610000 0 O0_0 O -0.2107918573 0.2799417483 0.0226113560 O1 -0.3770620000 2 O1_0 O -0.3007147877 0.1473589549 -0.0872575501 O1 -0.3770620000 2 C5_0 C 0.1376299583 0.1081265149 -0.1219642987 C3 -0.1201610000 2 H4_0 H -0.1169058992 0.0708556610 -0.1503265591 H 0.1201610000 0 H6_0 H 0.3899804287 0.1650744950 -0.0747836165 H 0.1201610000 0 H5_0 H 0.1479324712 0.0444796516 -0.1731755765 H 0.1201610000 0 H3_1 H 0.6409532116 0.2192912769 0.1584352228 H 0.0677642000 0 C1_1 C 0.5593519858 0.1134543643 0.1774038345 C4 -0.1639421000 3 C11_1 C 0.4989394234 0.1165059782 0.2631024607 C3 0.0995224000 2 H1_1 H 0.6253437326 0.0260181385 0.1853467677 H 0.0677642000 0 H2_1 H 0.4637103695 0.0922651226 0.1220418979 H 0.0677642000 0 S0_1 S 0.3447767294 -0.0233324447 0.3028377770 S2 -0.0456008000 3 C10_1 C 0.5532461127 0.2170566375 0.3220963384 C3 -0.1193350000 2 C8_1 C 0.3520566892 0.0513982116 0.3998367592 C3 0.4517458000 2 C9_1 C 0.4721368094 0.1817437689 0.4002563761 C3 -0.4854364000 2 H8_1 H 0.6501343370 0.3133371557 0.3102044637 H 0.1201610000 0 N0_1 N 0.2615713681 -0.0047977387 0.4692384342 N -0.5066723000 2 C0_1 C 0.5140480397 0.2640703833 0.4726721757 C2 0.5043514000 1 C2_1 C 0.1366137061 -0.1242399077 0.4809440146 C3 0.4659746000 2 H0_1 H 0.2880030581 0.0518880377 0.5244538528 H 0.3325750000 0 N2_1 N 0.5536689027 0.3308184679 0.5337002154 N -0.4826460000 1 C3_1 C 0.0616660622 -0.1562939768 0.5619180213 C3 -0.3694294000 2 C7_1 C 0.0727913373 -0.2198468487 0.4156762530 C3 -0.1393062000 2 N1_1 N 0.1127298141 -0.0684415872 0.6337400695 N 0.6580224000 2 C4_1 C -0.0697700426 -0.2759137260 0.5735121397 C3 -0.0094750000 2 C6_1 C -0.0555522191 -0.3376412920 0.4290196240 C3 -0.1201610000 2 H7_1 H 0.1236866005 -0.1996884179 0.3527092424 H 0.1201610000 0 O0_1 O 0.0419162382 -0.1025036835 0.7020858112 O1 -0.3770620000 2 O1_1 O 0.2286331505 0.0426510955 0.6263376918 O1 -0.3770620000 2 C5_1 C -0.1289582314 -0.3666810663 0.5081280072 C3 -0.1201610000 2 H4_1 H -0.1236337543 -0.2934213429 0.6354204617 H 0.1201610000 0 H6_1 H -0.1002132442 -0.4078743195 0.3764639666 H 0.1201610000 0 H5_1 H -0.2316044522 -0.4582927609 0.5177819965 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_300 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3507704545 _cell_length_b 11.1693694048 _cell_length_c 13.2775333914 _cell_angle_alpha 76.6402548678 _cell_angle_beta 95.2057734715 _cell_angle_gamma 102.2646183392 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7892424223 0.7749736456 0.4778341532 S2 -0.0456008000 3 C8_0 C 0.5962157331 0.7767459985 0.5131080956 C3 0.4517458000 2 C11_0 C 0.7139011639 0.6682212391 0.3997543708 C3 0.0995224000 2 N0_0 N 0.5554385224 0.8504156003 0.5724428019 N -0.5066723000 2 C9_0 C 0.4774481095 0.6938303969 0.4671767806 C3 -0.4854364000 2 C1_0 C 0.8276397368 0.6304005859 0.3383813540 C4 -0.1639421000 3 C10_0 C 0.5466712405 0.6331091978 0.4032542636 C3 -0.1193350000 2 C2_0 C 0.6480768030 0.9286889925 0.6302524274 C3 0.4659746000 2 H0_0 H 0.4311728277 0.8459381203 0.5782010849 H 0.3325750000 0 C0_0 C 0.3091558736 0.6772168711 0.4838511964 C2 0.5043514000 1 H1_0 H 0.8530881901 0.6989138858 0.2646722825 H 0.0677642000 0 H2_0 H 0.7708821931 0.5401624959 0.3191848665 H 0.0677642000 0 H3_0 H 0.9449951794 0.6228203287 0.3811795676 H 0.0677642000 0 H8_0 H 0.4757065337 0.5643610344 0.3619722624 H 0.1201610000 0 C3_0 C 0.5703933427 0.9969998041 0.6842279483 C3 -0.3694294000 2 C7_0 C 0.8211128935 0.9456938830 0.6426904725 C3 -0.1393062000 2 N2_0 N 0.1704999598 0.6675384040 0.4991434869 N -0.4826460000 1 N1_0 N 0.3960223415 0.9822889017 0.6851679990 N 0.6580224000 2 C4_0 C 0.6643450291 1.0793673482 0.7427119437 C3 -0.0094750000 2 C6_0 C 0.9107317070 1.0257635034 0.7020372933 C3 -0.1201610000 2 H7_0 H 0.8864069993 0.8934034393 0.6064958575 H 0.1201610000 0 O0_0 O 0.3043348012 0.9121257136 0.6314104823 O1 -0.3770620000 2 O1_0 O 0.3364105073 1.0381890656 0.7393115305 O1 -0.3770620000 2 C5_0 C 0.8329091247 1.0948681957 0.7517714972 C3 -0.1201610000 2 H4_0 H 0.5990890421 1.1287899329 0.7816503510 H 0.1201610000 0 H6_0 H 1.0435802422 1.0336611586 0.7099681799 H 0.1201610000 0 H5_0 H 0.9029088087 1.1584762354 0.7982297074 H 0.1201610000 0 H6_1 H 0.8901752180 0.5166546706 0.6564831926 H 0.1201610000 0 C6_1 C 0.9002348623 0.5486708844 0.7288176677 C3 -0.1201610000 2 C5_1 C 1.0149012969 0.6574675565 0.7393165982 C3 -0.1201610000 2 C7_1 C 0.8003277834 0.4812597238 0.8087648685 C3 -0.1393062000 2 C4_1 C 1.0279715297 0.6970434655 0.8313453860 C3 -0.0094750000 2 H5_1 H 1.0930556555 0.7092661366 0.6759117298 H 0.1201610000 0 C2_1 C 0.8088583893 0.5192461406 0.9038003629 C3 0.4659746000 2 H7_1 H 0.7139990203 0.3970289472 0.7979805195 H 0.1201610000 0 C3_1 C 0.9278061764 0.6299117739 0.9138016636 C3 -0.3694294000 2 H4_1 H 1.1153682127 0.7807762065 0.8425220849 H 0.1201610000 0 N0_1 N 0.7111441118 0.4560256691 0.9846797228 N -0.5066723000 2 N1_1 N 0.9519329771 0.6771947077 1.0070017367 N 0.6580224000 2 C8_1 C 0.5867884064 0.3526275808 0.9964802462 C3 0.4517458000 2 H0_1 H 0.7391890298 0.4993304568 1.0472955039 H 0.3325750000 0 O0_1 O 0.8632992006 0.6217886840 1.0832636272 O1 -0.3770620000 2 O1_1 O 1.0602726676 0.7718565100 1.0117687416 O1 -0.3770620000 2 S0_1 S 0.5059791832 0.2643948753 0.9059744998 S2 -0.0456008000 3 C9_1 C 0.5010234833 0.3051983408 1.0881527977 C3 -0.4854364000 2 C11_1 C 0.3601948351 0.1649275206 0.9886860312 C3 0.0995224000 2 C0_1 C 0.5333520446 0.3586548899 1.1758805054 C2 0.5043514000 1 C10_1 C 0.3729248599 0.1996041032 1.0816928289 C3 -0.1193350000 2 C1_1 C 0.2416847476 0.0600848270 0.9552433170 C4 -0.1639421000 3 N2_1 N 0.5561128392 0.4026310361 1.2491745096 N -0.4826460000 1 H8_1 H 0.2914794176 0.1524288258 1.1443855302 H 0.1201610000 0 H1_1 H 0.1583554117 0.0122070271 1.0177223763 H 0.0677642000 0 H2_1 H 0.1679399730 0.0939185416 0.8858444317 H 0.0677642000 0 H3_1 H 0.3031763769 -0.0095346278 0.9369471992 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_301 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 30.4145045805 _cell_length_b 3.8841819030 _cell_length_c 20.1505718241 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2890959811 0.6249545923 0.4343419598 S2 -0.0456008000 3 C8_0 C 0.3421569173 0.7523391760 0.4159969569 C3 0.4517458000 2 C11_0 C 0.2932248264 0.7585839778 0.5165295736 C3 0.0995224000 2 N0_0 N 0.3642089392 0.7200096886 0.3569333120 N -0.5066723000 2 C9_0 C 0.3619724781 0.8990656727 0.4722161867 C3 -0.4854364000 2 C1_0 C 0.2561180598 0.7138191133 0.5640133964 C4 -0.1639421000 3 C10_0 C 0.3337130242 0.8980352343 0.5286873407 C3 -0.1193350000 2 C2_0 C 0.3523142856 0.5905416806 0.2965776495 C3 0.4659746000 2 H0_0 H 0.3964150730 0.8089027397 0.3561201387 H 0.3325750000 0 C0_0 C 0.4046054081 1.0402483181 0.4710825710 C2 0.5043514000 1 H1_0 H 0.2258703760 0.8347160774 0.5454397400 H 0.0677642000 0 H2_0 H 0.2652097797 0.8296510465 0.6117364863 H 0.0677642000 0 H3_0 H 0.2489093538 0.4406230655 0.5725161189 H 0.0677642000 0 H8_0 H 0.3430209388 0.9988899226 0.5769412671 H 0.1201610000 0 C3_0 C 0.3829070477 0.6001765722 0.2423173247 C3 -0.3694294000 2 C7_0 C 0.3104988020 0.4463855431 0.2834016114 C3 -0.1393062000 2 N2_0 N 0.4397039336 1.1644031594 0.4693188337 N -0.4826460000 1 N1_0 N 0.4250836072 0.7640369064 0.2470305566 N 0.6580224000 2 C4_0 C 0.3717249088 0.4596970512 0.1802877064 C3 -0.0094750000 2 C6_0 C 0.2999529756 0.3137699734 0.2217031909 C3 -0.1201610000 2 H7_0 H 0.2856044961 0.4385444160 0.3221422198 H 0.1201610000 0 O0_0 O 0.4380763045 0.8797141634 0.3025262658 O1 -0.3770620000 2 O1_0 O 0.4479885836 0.7962164155 0.1958746032 O1 -0.3770620000 2 C5_0 C 0.3308406226 0.3156683245 0.1696825848 C3 -0.1201610000 2 H4_0 H 0.3964425063 0.4688332999 0.1413597110 H 0.1201610000 0 H6_0 H 0.2670302415 0.2099741676 0.2139274162 H 0.1201610000 0 H5_0 H 0.3226292107 0.2061185916 0.1214855508 H 0.1201610000 0 O1_1 O 0.1929567560 0.3009093723 0.4727433255 O1 -0.3770620000 2 N1_1 N 0.1715875069 0.3851828180 0.4223718220 N 0.6580224000 2 O0_1 O 0.1850915008 0.3101943161 0.3646006815 O1 -0.3770620000 2 C3_1 C 0.1307560694 0.5653178084 0.4302947944 C3 -0.3694294000 2 C2_1 C 0.1018024001 0.6370034137 0.3757053599 C3 0.4659746000 2 C4_1 C 0.1192526077 0.6602678436 0.4953064706 C3 -0.0094750000 2 N0_1 N 0.1142386639 0.5518058921 0.3126238445 N -0.5066723000 2 C7_1 C 0.0610157650 0.7922033965 0.3912422098 C3 -0.1393062000 2 C5_1 C 0.0794898288 0.8175437421 0.5084040710 C3 -0.1201610000 2 H4_1 H 0.1427990124 0.6046379985 0.5344473080 H 0.1201610000 0 C8_1 C 0.0934760860 0.5765133057 0.2523758422 C3 0.4517458000 2 H0_1 H 0.1456509804 0.4463511942 0.3122466128 H 0.3325750000 0 C6_1 C 0.0500898738 0.8784189378 0.4557747169 C3 -0.1201610000 2 H7_1 H 0.0372970650 0.8456251122 0.3521533590 H 0.1201610000 0 H5_1 H 0.0709254378 0.8903295228 0.5589865472 H 0.1201610000 0 S0_1 S 0.0411730163 0.7275726786 0.2358635997 S2 -0.0456008000 3 C9_1 C 0.1138842283 0.4683253809 0.1934746521 C3 -0.4854364000 2 H6_1 H 0.0179123947 0.9915920078 0.4651320434 H 0.1201610000 0 C11_1 C 0.0462300499 0.6499537991 0.1511006348 C3 0.0995224000 2 C0_1 C 0.1563719109 0.3247566031 0.1929217812 C2 0.5043514000 1 C10_1 C 0.0865004966 0.5122478301 0.1366636964 C3 -0.1193350000 2 C1_1 C 0.0100292327 0.7345838445 0.1040430467 C4 -0.1639421000 3 N2_1 N 0.1914552076 0.2003072496 0.1938368154 N -0.4826460000 1 H8_1 H 0.0962379840 0.4425016935 0.0865514655 H 0.1201610000 0 H1_1 H 0.0179719246 0.6272234673 0.0551093465 H 0.0677642000 0 H2_1 H 0.0060735206 1.0141949441 0.0987149304 H 0.0677642000 0 H3_1 H -0.0214990084 0.6288148359 0.1209611501 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_302 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 29.1489887860 _cell_length_b 3.9201439788 _cell_length_c 20.8306702515 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2608969230 0.5106549984 0.5327034793 S2 -0.0456008000 3 C8_0 C 0.2053649551 0.6503199098 0.5215640551 C3 0.4517458000 2 C11_0 C 0.2498448921 0.3711144639 0.6102645265 C3 0.0995224000 2 N0_0 N 0.1879219931 0.8056814258 0.4677420275 N -0.5066723000 2 C9_0 C 0.1789430107 0.5824376224 0.5765296447 C3 -0.4854364000 2 C1_0 C 0.2879893479 0.2260262402 0.6494908359 C4 -0.1639421000 3 C10_0 C 0.2048843474 0.4242443404 0.6265567920 C3 -0.1193350000 2 C2_0 C 0.2086718989 0.9229372914 0.4129448169 C3 0.4659746000 2 H0_0 H 0.1532722304 0.8653193103 0.4683471403 H 0.3325750000 0 C0_0 C 0.1324638350 0.6787158983 0.5813256842 C2 0.5043514000 1 H1_0 H 0.3141559267 0.4199970105 0.6606140001 H 0.0677642000 0 H2_0 H 0.3054879315 0.0163690220 0.6245115603 H 0.0677642000 0 H3_0 H 0.2742311850 0.1315891131 0.6950784230 H 0.0677642000 0 H8_0 H 0.1900319182 0.3519418763 0.6726005249 H 0.1201610000 0 C3_0 C 0.1823122585 1.0990398953 0.3650437606 C3 -0.3694294000 2 C7_0 C 0.2559941505 0.8837006411 0.4003137149 C3 -0.1393062000 2 N2_0 N 0.0940557673 0.7656448451 0.5838884593 N -0.4826460000 1 N1_0 N 0.1349578441 1.1831130098 0.3737558220 N 0.6580224000 2 C4_0 C 0.2028659719 1.2125160701 0.3077687798 C3 -0.0094750000 2 C6_0 C 0.2755208820 1.0002617594 0.3439840701 C3 -0.1201610000 2 H7_0 H 0.2784228539 0.7606761346 0.4349150895 H 0.1201610000 0 O0_0 O 0.1139605572 1.0746070542 0.4230459447 O1 -0.3770620000 2 O1_0 O 0.1151580952 1.3659391325 0.3332162115 O1 -0.3770620000 2 C5_0 C 0.2490222283 1.1627842575 0.2967323902 C3 -0.1201610000 2 H4_0 H 0.1810439103 1.3452196525 0.2735756164 H 0.1201610000 0 H6_0 H 0.3121225583 0.9635930717 0.3363675558 H 0.1201610000 0 H5_0 H 0.2653863927 1.2539899851 0.2530180749 H 0.1201610000 0 O1_1 O 0.3556380953 0.9858163161 0.5216371654 O1 -0.3770620000 2 N1_1 N 0.3807658003 0.9091866059 0.4754334106 N 0.6580224000 2 O0_1 O 0.3648856149 0.7529410368 0.4267497969 O1 -0.3770620000 2 C3_1 C 0.4284628208 0.9948712014 0.4773810734 C3 -0.3694294000 2 C2_1 C 0.4596294100 0.9170157793 0.4260478554 C3 0.4659746000 2 C4_1 C 0.4439923918 1.1569129897 0.5336570228 C3 -0.0094750000 2 N0_1 N 0.4438995486 0.7610369072 0.3713536465 N -0.5066723000 2 C7_1 C 0.5059274605 1.0124944940 0.4352663272 C3 -0.1393062000 2 C5_1 C 0.4896120844 1.2404446920 0.5412489440 C3 -0.1201610000 2 H4_1 H 0.4185388997 1.2120001244 0.5703931856 H 0.1201610000 0 C8_1 C 0.4661852185 0.6475724309 0.3173334397 C3 0.4517458000 2 H0_1 H 0.4088494264 0.7179905102 0.3737418153 H 0.3325750000 0 C6_1 C 0.5204386272 1.1682534527 0.4912396514 C3 -0.1201610000 2 H7_1 H 0.5312219517 0.9686679534 0.3978178376 H 0.1201610000 0 H5_1 H 0.5018988329 1.3635323700 0.5847820698 H 0.1201610000 0 S0_1 S 0.5247061183 0.6139158806 0.3069891925 S2 -0.0456008000 3 C9_1 C 0.4432425414 0.5216577423 0.2629377177 C3 -0.4854364000 2 H6_1 H 0.5563499880 1.2384900859 0.4960229328 H 0.1201610000 0 C11_1 C 0.5191850034 0.4377573082 0.2309510310 C3 0.0995224000 2 C0_1 C 0.3950022084 0.5140638655 0.2578374095 C2 0.5043514000 1 C10_1 C 0.4739841621 0.4034937120 0.2143045009 C3 -0.1193350000 2 C1_1 C 0.5611229280 0.3455683436 0.1936210820 C4 -0.1639421000 3 N2_1 N 0.3548862278 0.5092189335 0.2543467962 N -0.4826460000 1 H8_1 H 0.4619494495 0.2990288084 0.1688451837 H 0.1201610000 0 H1_1 H 0.5831562809 0.1682883878 0.2205160907 H 0.0677642000 0 H2_1 H 0.5821799837 0.5708927209 0.1823307288 H 0.0677642000 0 H3_1 H 0.5511085265 0.2247545864 0.1482363989 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_303 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2254809080 _cell_length_b 8.3217205552 _cell_length_c 18.9210100763 _cell_angle_alpha 81.4107310643 _cell_angle_beta 100.5310749723 _cell_angle_gamma 111.5397746395 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7310434029 0.6142747178 0.4018262277 S2 -0.0456008000 3 C8_0 C 0.5973303956 0.6862197734 0.4398984506 C3 0.4517458000 2 C11_0 C 0.5627816469 0.5187287987 0.3345759768 C3 0.0995224000 2 N0_0 N 0.6434090250 0.7766092527 0.4996783138 N -0.5066723000 2 C9_0 C 0.4266550131 0.6360185028 0.4007373142 C3 -0.4854364000 2 C1_0 C 0.5957705849 0.4293533872 0.2789195314 C4 -0.1639421000 3 C10_0 C 0.4100275482 0.5411895796 0.3412673258 C3 -0.1193350000 2 C2_0 C 0.7931148841 0.8177337579 0.5493382769 C3 0.4659746000 2 H0_0 H 0.5478042409 0.8143722528 0.5138369237 H 0.3325750000 0 C0_0 C 0.2867941499 0.6702898431 0.4206498629 C2 0.5043514000 1 H1_0 H 0.4701706758 0.3673544995 0.2453250411 H 0.0677642000 0 H2_0 H 0.6503363149 0.3282232547 0.3032609393 H 0.0677642000 0 H3_0 H 0.6873756253 0.5197688492 0.2431900269 H 0.0677642000 0 H8_0 H 0.2876681657 0.4909899113 0.3050453196 H 0.1201610000 0 C3_0 C 0.7992677814 0.8918831401 0.6140026119 C3 -0.3694294000 2 C7_0 C 0.9464030843 0.7884160350 0.5407125630 C3 -0.1393062000 2 N2_0 N 0.1714528260 0.6987713475 0.4382223006 N -0.4826460000 1 N1_0 N 0.6527169201 0.9267123625 0.6303638657 N 0.6580224000 2 C4_0 C 0.9508123709 0.9299405804 0.6658824502 C3 -0.0094750000 2 C6_0 C 1.0945703098 0.8275284397 0.5923720818 C3 -0.1201610000 2 H7_0 H 0.9545321601 0.7367935004 0.4925203507 H 0.1201610000 0 O0_0 O 0.5160742404 0.9034584974 0.5836875218 O1 -0.3770620000 2 O1_0 O 0.6611362382 0.9791538234 0.6897536496 O1 -0.3770620000 2 C5_0 C 1.0979659381 0.8981685734 0.6557541699 C3 -0.1201610000 2 H4_0 H 0.9464858284 0.9828824708 0.7142946883 H 0.1201610000 0 H6_0 H 1.2106959123 0.8055835911 0.5823465670 H 0.1201610000 0 H5_0 H 1.2152885234 0.9290224838 0.6960213630 H 0.1201610000 0 H5_1 H 1.0025539477 0.7335073835 0.2500402195 H 0.1201610000 0 C5_1 C 1.0449484920 0.7167119577 0.2012192528 C3 -0.1201610000 2 C4_1 C 1.0556196485 0.5595857553 0.1922752411 C3 -0.0094750000 2 C6_1 C 1.0919953965 0.8548359681 0.1473025643 C3 -0.1201610000 2 C3_1 C 1.1154492551 0.5373110226 0.1305821074 C3 -0.3694294000 2 H4_1 H 1.0181905084 0.4485608002 0.2321118175 H 0.1201610000 0 C7_1 C 1.1470543884 0.8344241291 0.0854329715 C3 -0.1393062000 2 H6_1 H 1.0870036453 0.9810021354 0.1537544510 H 0.1201610000 0 N1_1 N 1.1315369802 0.3723687699 0.1283047427 N 0.6580224000 2 C2_1 C 1.1622601506 0.6762082814 0.0745647020 C3 0.4659746000 2 H7_1 H 1.1821811136 0.9448258564 0.0452561510 H 0.1201610000 0 O0_1 O 1.1709741318 0.3384747957 0.0719821791 O1 -0.3770620000 2 O1_1 O 1.1068347995 0.2646249932 0.1824283847 O1 -0.3770620000 2 N0_1 N 1.2224044960 0.6525342374 0.0154898537 N -0.5066723000 2 C8_1 C 1.2880620180 0.7628593018 -0.0422681396 C3 0.4517458000 2 H0_1 H 1.2277254774 0.5288953834 0.0190181221 H 0.3325750000 0 S0_1 S 1.2860022768 0.9707992715 -0.0667762840 S2 -0.0456008000 3 C9_1 C 1.3660209088 0.7147542580 -0.0918885234 C3 -0.4854364000 2 C11_1 C 1.3868913688 0.9942784025 -0.1427891093 C3 0.0995224000 2 C0_1 C 1.3817935091 0.5501908741 -0.0862977058 C2 0.5043514000 1 C10_1 C 1.4224167789 0.8486443695 -0.1481112404 C3 -0.1193350000 2 C1_1 C 1.4231783989 1.1551783538 -0.1931276157 C4 -0.1639421000 3 N2_1 N 1.3910234515 0.4117829049 -0.0817179604 N -0.4826460000 1 H8_1 H 1.4892128761 0.8383699368 -0.1908882767 H 0.1201610000 0 H1_1 H 1.5038191488 1.1499657004 -0.2323582639 H 0.0677642000 0 H2_1 H 1.3004579538 1.1691252798 -0.2231257791 H 0.0677642000 0 H3_1 H 1.4918453674 1.2722008796 -0.1645003955 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_304 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8515909103 _cell_length_b 8.3117222127 _cell_length_c 18.7174883480 _cell_angle_alpha 102.4520283954 _cell_angle_beta 89.3374469010 _cell_angle_gamma 89.9313912014 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6371386377 0.0826228197 0.7741722382 S2 -0.0456008000 3 C8_0 C 0.7721439949 0.2848231275 0.7974551401 C3 0.4517458000 2 C11_0 C 0.5275226410 0.0777886788 0.8639731736 C3 0.0995224000 2 N0_0 N 0.8795511592 0.3821954639 0.7504290275 N -0.5066723000 2 C9_0 C 0.7346700131 0.3449465052 0.8730857846 C3 -0.4854364000 2 C1_0 C 0.3902604882 -0.0757203624 0.8824674241 C4 -0.1639421000 3 C10_0 C 0.5939004466 0.2261804526 0.9099288504 C3 -0.1193350000 2 C2_0 C 1.0065862686 0.3426939314 0.6804358949 C3 0.4659746000 2 H0_0 H 0.8660751875 0.5084524478 0.7698055058 H 0.3325750000 0 C0_0 C 0.8391787296 0.5049571163 0.9075530444 C2 0.5043514000 1 H1_0 H 0.6006786305 -0.1590518501 0.8908708478 H 0.0677642000 0 H2_0 H 0.2224878234 -0.1443455428 0.8395525439 H 0.0677642000 0 H3_0 H 0.2374772147 -0.0447408350 0.9334054822 H 0.0677642000 0 H8_0 H 0.5461701298 0.2512485806 0.9686527173 H 0.1201610000 0 C3_0 C 1.0887135351 0.4692992778 0.6414390028 C3 -0.3694294000 2 C7_0 C 1.0695578598 0.1779550657 0.6429391632 C3 -0.1393062000 2 N2_0 N 0.9315048498 0.6379586786 0.9348401780 N -0.4826460000 1 N1_0 N 1.0402614531 0.6411886463 0.6725331729 N 0.6580224000 2 C4_0 C 1.2192912979 0.4283447978 0.5693011344 C3 -0.0094750000 2 C6_0 C 1.2010274487 0.1415134987 0.5723359302 C3 -0.1201610000 2 H7_0 H 1.0212941764 0.0771070127 0.6703230797 H 0.1201610000 0 O0_0 O 0.9173238822 0.6842571049 0.7370833667 O1 -0.3770620000 2 O1_0 O 1.1170580828 0.7453262535 0.6357830133 O1 -0.3770620000 2 C5_0 C 1.2739891729 0.2663868871 0.5341737688 C3 -0.1201610000 2 H4_0 H 1.2710104951 0.5295281787 0.5424067722 H 0.1201610000 0 H6_0 H 1.2475289872 0.0126235241 0.5464931138 H 0.1201610000 0 H5_0 H 1.3706470621 0.2365957381 0.4778986491 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_305 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 15.3582558972 _cell_length_b 3.9833639953 _cell_length_c 38.7633927616 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.0866322394 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9057513761 0.6107510555 0.8944062200 S2 -0.0456008000 3 C8_0 C -0.7997466351 0.7473960922 0.8874398281 C3 0.4517458000 2 C11_0 C -0.8859123736 0.4705250973 0.9359215972 C3 0.0995224000 2 N0_0 N -0.7655341952 0.9080090432 0.8587379420 N -0.5066723000 2 C9_0 C -0.7505732680 0.6803162924 0.9165332388 C3 -0.4854364000 2 C1_0 C -0.9575778544 0.3187731330 0.9575571702 C4 -0.1639421000 3 C10_0 C -0.8009416858 0.5254010896 0.9437962463 C3 -0.1193350000 2 C2_0 C -0.8016691917 0.9989209050 0.8282910393 C3 0.4659746000 2 H0_0 H -0.7018792977 0.9930038100 0.8600118847 H 0.3325750000 0 C0_0 C -0.6619822521 0.7676769864 0.9185377803 C2 0.5043514000 1 H1_0 H -1.0086450290 0.5037290345 0.9640887159 H 0.0677642000 0 H2_0 H -0.9311106991 0.2215471697 0.9815079453 H 0.0677642000 0 H3_0 H -0.9893966793 0.1118366797 0.9441627932 H 0.0677642000 0 H8_0 H -0.7744453402 0.4600780089 0.9685843841 H 0.1201610000 0 C3_0 C -0.7518751714 1.1899430203 0.8031641176 C3 -0.3694294000 2 C7_0 C -0.8872745044 0.9114458506 0.8195825624 C3 -0.1393062000 2 N2_0 N -0.5885134694 0.8431370639 0.9203099276 N -0.4826460000 1 N1_0 N -0.6656798850 1.3111008881 0.8091559784 N 0.6580224000 2 C4_0 C -0.7871431735 1.2764873097 0.7714048249 C3 -0.0094750000 2 C6_0 C -0.9206425573 1.0006783089 0.7882065610 C3 -0.1201610000 2 H7_0 H -0.9290034184 0.7647843344 0.8370488756 H 0.1201610000 0 O0_0 O -0.6283507362 1.4926125121 0.7869056569 O1 -0.3770620000 2 O1_0 O -0.6294312221 1.2356269984 0.8369865130 O1 -0.3770620000 2 C5_0 C -0.8708110492 1.1830834686 0.7636129060 C3 -0.1201610000 2 H4_0 H -0.7463391618 1.4221147611 0.7534889879 H 0.1201610000 0 H6_0 H -0.9869981992 0.9229589527 0.7831472012 H 0.1201610000 0 H5_0 H -0.8972646520 1.2535726568 0.7388911569 H 0.1201610000 0 N2_1 N -1.0784872602 0.5059427853 0.8289709638 N -0.4826460000 1 C0_1 C -1.1525750644 0.5760698853 0.8311131006 C2 0.5043514000 1 C9_1 C -1.2420233627 0.6552771130 0.8329765319 C3 -0.4854364000 2 C8_1 C -1.2971621353 0.5774078960 0.8614506893 C3 0.4517458000 2 C10_1 C -1.2873184611 0.8103287028 0.8056166820 C3 -0.1193350000 2 S0_1 S -1.4026728464 0.7007529260 0.8536137176 S2 -0.0456008000 3 N0_1 N -1.2682347627 0.4172228120 0.8902273834 N -0.5066723000 2 C11_1 C -1.3745311237 0.8509527057 0.8125983058 C3 0.0995224000 2 H8_1 H -1.2551745893 0.8910721344 0.7816128717 H 0.1201610000 0 C2_1 C -1.3095507490 0.3327635697 0.9208885992 C3 0.4659746000 2 H0_1 H -1.2041733252 0.3344920000 0.8892398837 H 0.3325750000 0 C1_1 C -1.4423077496 0.9944074449 0.7903019777 C4 -0.1639421000 3 C3_1 C -1.2637316561 0.1495796738 0.9465446021 C3 -0.3694294000 2 C7_1 C -1.3969171462 0.4189917866 0.9292419166 C3 -0.1393062000 2 H1_1 H -1.4112026452 1.1068685185 0.7671839099 H 0.0677642000 0 H2_1 H -1.4811213849 1.1885757020 0.8037776196 H 0.0677642000 0 H3_1 H -1.4881599572 0.8001557825 0.7821910901 H 0.0677642000 0 N1_1 N -1.1773085980 0.0216882757 0.9405116020 N 0.6580224000 2 C4_1 C -1.3035657673 0.0780791564 0.9788555038 C3 -0.0094750000 2 C6_1 C -1.4352042011 0.3391589098 0.9609468110 C3 -0.1201610000 2 H7_1 H -1.4361779546 0.5558761846 0.9111452310 H 0.1201610000 0 O0_1 O -1.1445841479 -0.1622064246 0.9627771396 O1 -0.3770620000 2 O1_1 O -1.1362623983 0.0915733931 0.9125476973 O1 -0.3770620000 2 C5_1 C -1.3885243860 0.1723800890 0.9863698623 C3 -0.1201610000 2 H4_1 H -1.2652458538 -0.0560322370 0.9974639658 H 0.1201610000 0 H6_1 H -1.5029552980 0.4108799552 0.9657142110 H 0.1201610000 0 H5_1 H -1.4182673152 0.1158728979 1.0115987448 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_306 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.1599036502 _cell_length_b 3.9863751403 _cell_length_c 24.7232407833 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.6948116433 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1455000253 0.4674925646 0.9856934690 S2 -0.0456008000 3 C8_0 C -1.2293367430 0.6479366209 1.0452776697 C3 0.4517458000 2 C11_0 C -1.2510642931 0.4891333097 0.9498206091 C3 0.0995224000 2 N0_0 N -1.1791470957 0.7261260204 1.0881374601 N -0.5066723000 2 C9_0 C -1.3374620222 0.7158381276 1.0378441518 C3 -0.4854364000 2 C1_0 C -1.2301608016 0.3796298821 0.8904856846 C4 -0.1639421000 3 C10_0 C -1.3479806765 0.6224031005 0.9833309516 C3 -0.1193350000 2 C2_0 C -1.2211412165 0.6967399567 1.1447738006 C3 0.4659746000 2 H0_0 H -1.0978620863 0.8226484072 1.0781844191 H 0.3325750000 0 C0_0 C -1.4246439821 0.8816033341 1.0769264233 C2 0.5043514000 1 H1_0 H -1.2059509365 0.1140399707 0.8854245659 H 0.0677642000 0 H2_0 H -1.1608966699 0.5249263061 0.8635743271 H 0.0677642000 0 H3_0 H -1.3078090205 0.4147748088 0.8761242862 H 0.0677642000 0 H8_0 H -1.4241857794 0.6666460962 0.9688140690 H 0.1201610000 0 C3_0 C -1.1589727539 0.8266316152 1.1823803532 C3 -0.3694294000 2 C7_0 C -1.3246393773 0.5329689218 1.1686137907 C3 -0.1393062000 2 N2_0 N -1.4980490876 1.0218124672 1.1084348280 N -0.4826460000 1 N1_0 N -1.0532916216 1.0003080687 1.1633042065 N 0.6580224000 2 C4_0 C -1.2005511672 0.7933668214 1.2404565461 C3 -0.0094750000 2 C6_0 C -1.3638830643 0.5034474072 1.2259049863 C3 -0.1201610000 2 H7_0 H -1.3730332459 0.4228658792 1.1414937078 H 0.1201610000 0 O0_0 O -1.0090155117 1.0234547659 1.1111041330 O1 -0.3770620000 2 O1_0 O -1.0069499571 1.1287171083 1.1977723743 O1 -0.3770620000 2 C5_0 C -1.3027500710 0.6346052229 1.2624900499 C3 -0.1201610000 2 H4_0 H -1.1490850719 0.8943473424 1.2668463774 H 0.1201610000 0 H6_0 H -1.4432975040 0.3705205459 1.2427901243 H 0.1201610000 0 H5_0 H -1.3359796722 0.6093208867 1.3074288343 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_307 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.3427398905 _cell_length_b 21.9946634728 _cell_length_c 7.5513547069 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.2464243245 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0722277327 0.7725930262 -0.1787866669 S2 -0.0456008000 3 C8_0 C -0.1835409631 0.7586351357 -0.1090967922 C3 0.4517458000 2 C11_0 C -0.0859508521 0.8510048599 -0.1660553583 C3 0.0995224000 2 N0_0 N -0.2239972416 0.7031880512 -0.0819553559 N -0.5066723000 2 C9_0 C -0.2294725507 0.8137356177 -0.0767202963 C3 -0.4854364000 2 C1_0 C -0.0089364532 0.8934104060 -0.2081680156 C4 -0.1639421000 3 C10_0 C -0.1727671929 0.8654616193 -0.1105093155 C3 -0.1193350000 2 C2_0 C -0.1907420981 0.6450702521 -0.0961394175 C3 0.4659746000 2 H0_0 H -0.2905466048 0.7034186204 -0.0328748720 H 0.3325750000 0 C0_0 C -0.3194379293 0.8169547064 -0.0090701403 C2 0.5043514000 1 H1_0 H 0.0198786858 0.8831139004 -0.3372835096 H 0.0677642000 0 H2_0 H 0.0484320918 0.8908020879 -0.1076641738 H 0.0677642000 0 H3_0 H -0.0361645372 0.9400362403 -0.2098722731 H 0.0677642000 0 H8_0 H -0.1955348841 0.9121358612 -0.0935614949 H 0.1201610000 0 C3_0 C -0.2427116216 0.5952097485 -0.0272199832 C3 -0.3694294000 2 C7_0 C -0.1056049211 0.6307028930 -0.1743979546 C3 -0.1393062000 2 N2_0 N -0.3932146617 0.8200683228 0.0517865696 N -0.4826460000 1 N1_0 N -0.3286170855 0.6035524145 0.0601916842 N 0.6580224000 2 C4_0 C -0.2089762136 0.5354134057 -0.0364950161 C3 -0.0094750000 2 C6_0 C -0.0738677594 0.5713083015 -0.1834985365 C3 -0.1201610000 2 H7_0 H -0.0639756769 0.6664503174 -0.2317485744 H 0.1201610000 0 O0_0 O -0.3693184497 0.6546368930 0.0520826937 O1 -0.3770620000 2 O1_0 O -0.3619417581 0.5600574476 0.1435020476 O1 -0.3770620000 2 C5_0 C -0.1254670147 0.5232024940 -0.1139673937 C3 -0.1201610000 2 H4_0 H -0.2506089726 0.4994878980 0.0196068081 H 0.1201610000 0 H6_0 H -0.0077241601 0.5622980193 -0.2451998958 H 0.1201610000 0 H5_0 H -0.1000138295 0.4766954841 -0.1201570057 H 0.1201610000 0 O0_1 O 0.1324087293 0.8053303368 0.0606973036 O1 -0.3770620000 2 N1_1 N 0.1614482787 0.7515822439 0.0369776646 N 0.6580224000 2 O1_1 O 0.1159520866 0.7067585592 0.0861575752 O1 -0.3770620000 2 C3_1 C 0.2490248925 0.7421062127 -0.0445281571 C3 -0.3694294000 2 C2_1 C 0.3094743718 0.7911165596 -0.0913092851 C3 0.4659746000 2 C4_1 C 0.2754669351 0.6813315116 -0.0710233631 C3 -0.0094750000 2 N0_1 N 0.2813840519 0.8500257565 -0.0690823611 N -0.5066723000 2 C7_1 C 0.3971272995 0.7751903182 -0.1566006795 C3 -0.1393062000 2 C5_1 C 0.3609503318 0.6676694210 -0.1385634315 C3 -0.1201610000 2 H4_1 H 0.2264158161 0.6459689025 -0.0364467067 H 0.1201610000 0 C8_1 C 0.3242441658 0.9046816654 -0.0973681150 C3 0.4517458000 2 H0_1 H 0.2169899654 0.8515501503 -0.0110941969 H 0.3325750000 0 C6_1 C 0.4224098426 0.7150452682 -0.1792144270 C3 -0.1201610000 2 H7_1 H 0.4472008990 0.8104384709 -0.1869944183 H 0.1201610000 0 H5_1 H 0.3806055177 0.6204902405 -0.1588624515 H 0.1201610000 0 S0_1 S 0.4224927363 0.9183600853 -0.2171557560 S2 -0.0456008000 3 C9_1 C 0.2892121631 0.9596395399 -0.0321441572 C3 -0.4854364000 2 H6_1 H 0.4906024239 0.7047896304 -0.2307334121 H 0.1201610000 0 C11_1 C 0.4166289998 0.9966389379 -0.1828798372 C3 0.0995224000 2 C0_1 C 0.2102134439 0.9617092176 0.0725319865 C2 0.5043514000 1 C10_1 C 0.3425748070 1.0111217723 -0.0824583559 C3 -0.1193350000 2 C1_1 C 0.4862649636 1.0391684939 -0.2560972078 C4 -0.1639421000 3 N2_1 N 0.1442141754 0.9619669259 0.1593347709 N -0.4826460000 1 H8_1 H 0.3276228177 1.0574956286 -0.0430946853 H 0.1201610000 0 H1_1 H 0.4838015097 1.0389650344 -0.4017473802 H 0.0677642000 0 H2_1 H 0.5576671427 1.0273742876 -0.2110978739 H 0.0677642000 0 H3_1 H 0.4704756839 1.0853544377 -0.2110242323 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_308 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 22.8267195180 _cell_length_b 3.8585467779 _cell_length_c 30.7786379217 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.6930833965 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3210113471 0.1034588219 0.6054085390 S2 -0.0456008000 3 C8_0 C -1.3015595105 0.2177386936 0.5455049602 C3 0.4517458000 2 C11_0 C -1.4046573717 0.2244171942 0.6299603737 C3 0.0995224000 2 N0_0 N -1.2410467343 0.1779419840 0.5028029685 N -0.5066723000 2 C9_0 C -1.3586128037 0.3488193118 0.5450769889 C3 -0.4854364000 2 C1_0 C -1.4523783636 0.1946912022 0.6844321737 C4 -0.1639421000 3 C10_0 C -1.4166331222 0.3478508625 0.5933809292 C3 -0.1193350000 2 C2_0 C -1.1802019988 0.0597035825 0.4954686727 C3 0.4659746000 2 H0_0 H -1.2400938701 0.2252630771 0.4693225725 H 0.3325750000 0 C0_0 C -1.3574448857 0.4684703624 0.5014775372 C2 0.5043514000 1 H1_0 H -1.5014962796 0.3005522009 0.6929296876 H 0.0677642000 0 H2_0 H -1.4336313105 0.3373288721 0.7060462952 H 0.0677642000 0 H3_0 H -1.4594528620 -0.0755772319 0.6972029259 H 0.0677642000 0 H8_0 H -1.4656593854 0.4359871887 0.6002559294 H 0.1201610000 0 C3_0 C -1.1266361216 -0.0092233743 0.4460487183 C3 -0.3694294000 2 C7_0 C -1.1667214784 -0.0007052328 0.5349784487 C3 -0.1393062000 2 N2_0 N -1.3556906724 0.5704509818 0.4649973039 N -0.4826460000 1 N1_0 N -1.1324091384 0.0526521519 0.4022612952 N 0.6580224000 2 C4_0 C -1.0648101404 -0.1400404230 0.4383387942 C3 -0.0094750000 2 C6_0 C -1.1053321178 -0.1285090420 0.5264450712 C3 -0.1201610000 2 H7_0 H -1.2039545823 0.0629968412 0.5730793553 H 0.1201610000 0 O0_0 O -1.1847831594 0.1983715852 0.4066214844 O1 -0.3770620000 2 O1_0 O -1.0854279959 -0.0354266570 0.3607125845 O1 -0.3770620000 2 C5_0 C -1.0539592990 -0.2019030405 0.4779857774 C3 -0.1201610000 2 H4_0 H -1.0257652492 -0.1883924822 0.4002408647 H 0.1201610000 0 H6_0 H -1.0975003987 -0.1692685712 0.5582362544 H 0.1201610000 0 H5_0 H -1.0055808112 -0.3012090668 0.4711246065 H 0.1201610000 0 N2_1 N -1.3518459528 -0.2784177979 0.7125460326 N -0.4826460000 1 C0_1 C -1.3550080712 -0.1764727770 0.7495054640 C2 0.5043514000 1 C9_1 C -1.3579750590 -0.0624517509 0.7939914149 C3 -0.4854364000 2 C8_1 C -1.3035127114 0.0927888408 0.7956923156 C3 0.4517458000 2 C10_1 C -1.4151866958 -0.0995214287 0.8423062796 C3 -0.1193350000 2 S0_1 S -1.3239525976 0.1786031800 0.8566110886 S2 -0.0456008000 3 N0_1 N -1.2445074851 0.1696692359 0.7534298016 N -0.5066723000 2 C11_1 C -1.4050611489 0.0177873712 0.8800525739 C3 0.0995224000 2 H8_1 H -1.4622800500 -0.2114289326 0.8483511866 H 0.1201610000 0 C2_1 C -1.1866116197 0.3266800001 0.7463115115 C3 0.4659746000 2 H0_1 H -1.2426345461 0.1178835652 0.7196720824 H 0.3325750000 0 C1_1 C -1.4529828492 0.0118407432 0.9346737139 C4 -0.1639421000 3 C3_1 C -1.1347311561 0.4087225677 0.6967721153 C3 -0.3694294000 2 C7_1 C -1.1742928566 0.4160698207 0.7856446083 C3 -0.1393062000 2 H1_1 H -1.4634186917 0.2730002661 0.9509104546 H 0.0677642000 0 H2_1 H -1.5007055931 -0.1044152382 0.9416478607 H 0.0677642000 0 H3_1 H -1.4326499182 -0.1388813927 0.9545674167 H 0.0677642000 0 N1_1 N -1.1394359906 0.3227072916 0.6532541067 N 0.6580224000 2 C4_1 C -1.0754994072 0.5761387655 0.6887119448 C3 -0.0094750000 2 C6_1 C -1.1153125116 0.5778627876 0.7767841782 C3 -0.1201610000 2 H7_1 H -1.2109405370 0.3531696405 0.8239197311 H 0.1201610000 0 O0_1 O -1.1900256620 0.1562642175 0.6577821042 O1 -0.3770620000 2 O1_1 O -1.0929493549 0.4097898004 0.6114583691 O1 -0.3770620000 2 C5_1 C -1.0654486447 0.6606398777 0.7281149373 C3 -0.1201610000 2 H4_1 H -1.0380201744 0.6369861563 0.6505659882 H 0.1201610000 0 H6_1 H -1.1084279277 0.6428468796 0.8084443662 H 0.1201610000 0 H5_1 H -1.0194491147 0.7926627595 0.7209473752 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_309 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.9574200696 _cell_length_b 4.2159454553 _cell_length_c 35.4866681526 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.1850136003 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0931939276 0.3717416285 0.1215555624 S2 -0.0456008000 3 C8_0 C -0.9845193113 0.4084981600 0.0888117549 C3 0.4517458000 2 C11_0 C -1.1168503446 0.5906532870 0.0870726011 C3 0.0995224000 2 N0_0 N -0.9215127554 0.2865322676 0.0957461319 N -0.5066723000 2 C9_0 C -0.9679266317 0.5892032603 0.0522989590 C3 -0.4854364000 2 C1_0 C -1.2064240230 0.6605706583 0.0981566936 C4 -0.1639421000 3 C10_0 C -1.0437975607 0.6878746094 0.0519653366 C3 -0.1193350000 2 C2_0 C -0.9229119487 0.0991120182 0.1277056230 C3 0.4659746000 2 H0_0 H -0.8592411764 0.3331643796 0.0724223671 H 0.3325750000 0 C0_0 C -0.8853721519 0.6755921249 0.0205681286 C2 0.5043514000 1 H1_0 H -1.2066611821 0.8002853574 0.0721160173 H 0.0677642000 0 H2_0 H -1.2395288966 0.8001414790 0.1279313603 H 0.0677642000 0 H3_0 H -1.2440360020 0.4447060337 0.1024522420 H 0.0677642000 0 H8_0 H -1.0439230028 0.8307133890 0.0264846207 H 0.1201610000 0 C3_0 C -0.8445862252 -0.0021376875 0.1255100486 C3 -0.3694294000 2 C7_0 C -0.9985217685 -0.0046369073 0.1637026154 C3 -0.1393062000 2 N2_0 N -0.8171352498 0.7545285499 -0.0054646667 N -0.4826460000 1 N1_0 N -0.7627899111 0.0902455531 0.0911896749 N 0.6580224000 2 C4_0 C -0.8443955043 -0.1951984918 0.1576644464 C3 -0.0094750000 2 C6_0 C -0.9968542590 -0.1949055514 0.1951427771 C3 -0.1201610000 2 H7_0 H -1.0599861699 0.0655394511 0.1674799942 H 0.1201610000 0 O0_0 O -0.7590824499 0.2683358768 0.0615351284 O1 -0.3770620000 2 O1_0 O -0.6971652021 -0.0047693079 0.0911087022 O1 -0.3770620000 2 C5_0 C -0.9196928995 -0.2912261601 0.1924680771 C3 -0.1201610000 2 H4_0 H -0.7837878497 -0.2704273691 0.1544829502 H 0.1201610000 0 H6_0 H -1.0572830341 -0.2686980170 0.2220825826 H 0.1201610000 0 H5_0 H -0.9179056651 -0.4410248644 0.2169920336 H 0.1201610000 0 H4_1 H -1.2346720029 0.7077123451 0.2090393002 H 0.1201610000 0 C4_1 C -1.2891806624 0.5690317999 0.2314668707 C3 -0.0094750000 2 C3_1 C -1.3091658277 0.5732450457 0.2749885112 C3 -0.3694294000 2 C5_1 C -1.3382712353 0.3999605387 0.2183343659 C3 -0.1201610000 2 N1_1 N -1.2562540326 0.7635423706 0.2857103035 N 0.6580224000 2 C2_1 C -1.3806153390 0.3997944052 0.3066790528 C3 0.4659746000 2 C6_1 C -1.4080419771 0.2254116860 0.2490053608 C3 -0.1201610000 2 H5_1 H -1.3245739097 0.3984203668 0.1849656304 H 0.1201610000 0 O0_1 O -1.1968235958 0.9199337750 0.2569727297 O1 -0.3770620000 2 O1_1 O -1.2711517303 0.7743127563 0.3243882806 O1 -0.3770620000 2 N0_1 N -1.4005641189 0.3992440585 0.3491323769 N -0.5066723000 2 C7_1 C -1.4285299979 0.2235720123 0.2918553182 C3 -0.1393062000 2 H6_1 H -1.4457976228 0.0852695554 0.2385469802 H 0.1201610000 0 C8_1 C -1.4710244645 0.2632633616 0.3832627449 C3 0.4517458000 2 H0_1 H -1.3564690599 0.5127001996 0.3550105967 H 0.3325750000 0 H7_1 H -1.4816141853 0.0803921864 0.3146833929 H 0.1201610000 0 S0_1 S -1.4588053664 0.0404517635 0.4206525328 S2 -0.0456008000 3 C9_1 C -1.5569928773 0.2854937318 0.3947057661 C3 -0.4854364000 2 C11_1 C -1.5669723092 -0.0261692008 0.4514583890 C3 0.0995224000 2 C0_1 C -1.5870600976 0.4716032951 0.3718603913 C2 0.5043514000 1 C10_1 C -1.6107606507 0.1168231352 0.4333989603 C3 -0.1193350000 2 C1_1 C -1.6013929393 -0.2107259562 0.4922866177 C4 -0.1639421000 3 N2_1 N -1.6112383222 0.6294585778 0.3528433846 N -0.4826460000 1 H8_1 H -1.6795464069 0.1039330802 0.4475024795 H 0.1201610000 0 H1_1 H -1.6625133697 -0.3168835054 0.4993788905 H 0.0677642000 0 H2_1 H -1.5584592096 -0.4023986364 0.4904964956 H 0.0677642000 0 H3_1 H -1.6127495062 -0.0572765543 0.5195699491 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_310 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1441380793 _cell_length_b 8.2073755368 _cell_length_c 41.2852685713 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2720138214 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4188698598 0.9901656740 -0.6506992968 S2 -0.0456008000 3 C8_0 C 0.5107018923 0.8578632814 -0.6422958512 C3 0.4517458000 2 C11_0 C 0.4573600987 1.0244564101 -0.6900439185 C3 0.0995224000 2 N0_0 N 0.5285275871 0.7788694516 -0.6136490404 N -0.5066723000 2 C9_0 C 0.5695136881 0.8419369105 -0.6694424672 C3 -0.4854364000 2 C1_0 C 0.4035884020 1.1352195503 -0.7119566645 C4 -0.1639421000 3 C10_0 C 0.5379055944 0.9377213301 -0.6962687091 C3 -0.1193350000 2 C2_0 C 0.4819942745 0.7781041038 -0.5846381623 C3 0.4659746000 2 H0_0 H 0.5894981059 0.7086095707 -0.6125270018 H 0.3325750000 0 C0_0 C 0.6516201039 0.7450762258 -0.6691002497 C2 0.5043514000 1 H1_0 H 0.3357240728 1.0812312700 -0.7193122884 H 0.0677642000 0 H2_0 H 0.4451046023 1.1608398872 -0.7337206656 H 0.0677642000 0 H3_0 H 0.3877119303 1.2519433297 -0.7002561276 H 0.0677642000 0 H8_0 H 0.5745913218 0.9417621844 -0.7193664706 H 0.1201610000 0 C3_0 C 0.5210778224 0.6912105333 -0.5575261220 C3 -0.3694294000 2 C7_0 C 0.3949318579 0.8588370746 -0.5795300305 C3 -0.1393062000 2 N2_0 N 0.7199458474 0.6645434150 -0.6679509578 N -0.4826460000 1 N1_0 N 0.6079256556 0.6020779783 -0.5592769897 N 0.6580224000 2 C4_0 C 0.4741844354 0.6889654365 -0.5275780414 C3 -0.0094750000 2 C6_0 C 0.3491089664 0.8523913421 -0.5500162353 C3 -0.1201610000 2 H7_0 H 0.3613076146 0.9256894932 -0.5991834500 H 0.1201610000 0 O0_0 O 0.6538210652 0.5987327387 -0.5855043062 O1 -0.3770620000 2 O1_0 O 0.6371300036 0.5283728423 -0.5346926734 O1 -0.3770620000 2 C5_0 C 0.3886978821 0.7671891348 -0.5236966568 C3 -0.1201610000 2 H4_0 H 0.5071306010 0.6230409227 -0.5077062008 H 0.1201610000 0 H6_0 H 0.2809033328 0.9131051633 -0.5475660464 H 0.1201610000 0 H5_0 H 0.3521194125 0.7594153226 -0.5006062476 H 0.1201610000 0 N2_1 N 0.4988629359 1.2998572364 -0.5871044015 N -0.4826460000 1 C0_1 C 0.5665260601 1.2178160202 -0.5856368153 C2 0.5043514000 1 C9_1 C 0.6482045909 1.1199278654 -0.5851551141 C3 -0.4854364000 2 C8_1 C 0.7071951453 1.1037942007 -0.6122524484 C3 0.4517458000 2 C10_1 C 0.6801724950 1.0257674882 -0.5581722307 C3 -0.1193350000 2 S0_1 S 0.7995891780 0.9728849315 -0.6036182729 S2 -0.0456008000 3 N0_1 N 0.6896904363 1.1841839133 -0.6407657573 N -0.5066723000 2 C11_1 C 0.7613760045 0.9403814585 -0.5641230902 C3 0.0995224000 2 H8_1 H 0.6434039197 1.0220016533 -0.5350916588 H 0.1201610000 0 C2_1 C 0.7355811736 1.1856537330 -0.6698829672 C3 0.4659746000 2 H0_1 H 0.6292148196 1.2560010539 -0.6416409803 H 0.3325750000 0 C1_1 C 0.8149124769 0.8318223753 -0.5416783437 C4 -0.1639421000 3 C3_1 C 0.6964301748 1.2752269793 -0.6966273128 C3 -0.3694294000 2 C7_1 C 0.8215636360 1.1023526874 -0.6755144409 C3 -0.1393062000 2 H1_1 H 0.7858011669 0.8432408385 -0.5172255558 H 0.0677642000 0 H2_1 H 0.8110214538 0.7036614525 -0.5492808061 H 0.0677642000 0 H3_1 H 0.8900488896 0.8645979673 -0.5408015646 H 0.0677642000 0 N1_1 N 0.6087239258 1.3618702600 -0.6946372405 N 0.6580224000 2 C4_1 C 0.7427283511 1.2794513228 -0.7266908594 C3 -0.0094750000 2 C6_1 C 0.8657846550 1.1075618600 -0.7053343973 C3 -0.1201610000 2 H7_1 H 0.8549996160 1.0332120799 -0.6561258270 H 0.1201610000 0 O0_1 O 0.5766519513 1.4298348279 -0.7194227300 O1 -0.3770620000 2 O1_1 O 0.5646504228 1.3674476580 -0.6680239955 O1 -0.3770620000 2 C5_1 C 0.8263527382 1.1961673279 -0.7312496134 C3 -0.1201610000 2 H4_1 H 0.7100809972 1.3499700888 -0.7460310168 H 0.1201610000 0 H6_1 H 0.9324404106 1.0428081846 -0.7085384541 H 0.1201610000 0 H5_1 H 0.8612366907 1.1970642448 -0.7546916456 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_311 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.7888602225 _cell_length_b 3.9286991034 _cell_length_c 29.0955899732 _cell_angle_alpha 90.0000000000 _cell_angle_beta 123.4915156541 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6378349527 0.5983585465 0.9170134910 S2 -0.0456008000 3 C8_0 C 0.6484165511 0.6386139968 0.9805065799 C3 0.4517458000 2 C11_0 C 0.5612589550 0.4226460529 0.8870117697 C3 0.0995224000 2 N0_0 N 0.7026351773 0.7564586277 1.0280886899 N -0.5066723000 2 C9_0 C 0.5937027653 0.5152204046 0.9781070668 C3 -0.4854364000 2 C1_0 C 0.5237895752 0.3253298493 0.8275465245 C4 -0.1639421000 3 C10_0 C 0.5446434013 0.3934065166 0.9245839097 C3 -0.1193350000 2 C2_0 C 0.7573643609 0.9142257507 1.0378071636 C3 0.4659746000 2 H0_0 H 0.7048202984 0.7201424225 1.0643716728 H 0.3325750000 0 C0_0 C 0.5893204371 0.5118373025 1.0244079262 C2 0.5043514000 1 H1_0 H 0.5511505921 0.1463916107 0.8188020613 H 0.0677642000 0 H2_0 H 0.5124288459 0.5475648632 0.8006077374 H 0.0677642000 0 H3_0 H 0.4781373034 0.2047851876 0.8163042061 H 0.0677642000 0 H8_0 H 0.4987746004 0.2921348004 0.9153001950 H 0.1201610000 0 C3_0 C 0.8085811628 1.0020645514 1.0930620917 C3 -0.3694294000 2 C7_0 C 0.7667329576 1.0018242352 0.9955796022 C3 -0.1393062000 2 N2_0 N 0.5871086355 0.5107448455 1.0635984317 N -0.4826460000 1 N1_0 N 0.8065791759 0.9243716523 1.1401005366 N 0.6580224000 2 C4_0 C 0.8647498542 1.1672489890 1.1036567869 C3 -0.0094750000 2 C6_0 C 0.8226367335 1.1608836494 1.0070904819 C3 -0.1201610000 2 H7_0 H 0.7294780923 0.9492287906 0.9526687742 H 0.1201610000 0 O0_0 O 0.8528968423 1.0070350927 1.1869048569 O1 -0.3770620000 2 O1_0 O 0.7577849833 0.7692560027 1.1334058120 O1 -0.3770620000 2 C5_0 C 0.8723482275 1.2446851107 1.0613432254 C3 -0.1201610000 2 H4_0 H 0.9014614631 1.2289035060 1.1463462605 H 0.1201610000 0 H6_0 H 0.8275699214 1.2247900764 0.9732459847 H 0.1201610000 0 H5_0 H 0.9156545244 1.3715358034 1.0691006132 H 0.1201610000 0 O0_1 O 0.6635032252 1.1151949762 0.8389386597 O1 -0.3770620000 2 N1_1 N 0.7039253647 1.3010162974 0.8381185125 N 0.6580224000 2 O1_1 O 0.7538825152 1.4069507039 0.8824314232 O1 -0.3770620000 2 C3_1 C 0.6942401395 1.3914729623 0.7865011147 C3 -0.3694294000 2 C2_1 C 0.7420872697 1.5695712379 0.7824812663 C3 0.4659746000 2 C4_1 C 0.6360298970 1.2819395398 0.7389367600 C3 -0.0094750000 2 N0_1 N 0.7977614078 1.6828897716 0.8291620183 N -0.5066723000 2 C7_1 C 0.7283615142 1.6142768604 0.7288353541 C3 -0.1393062000 2 C5_1 C 0.6237822899 1.3380691947 0.6872319833 C3 -0.1201610000 2 H4_1 H 0.6020948819 1.1466174146 0.7448721931 H 0.1201610000 0 C8_1 C 0.8520359757 1.8365423746 0.8370521324 C3 0.4517458000 2 H0_1 H 0.7988350211 1.6199924850 0.8642660469 H 0.3325750000 0 C6_1 C 0.6710419618 1.5020782484 0.6827072842 C3 -0.1201610000 2 H7_1 H 0.7629096629 1.7380937323 0.7224577820 H 0.1201610000 0 H5_1 H 0.5792733331 1.2486490734 0.6503842588 H 0.1201610000 0 S0_1 S 0.8624964629 1.9814912194 0.7865226570 S2 -0.0456008000 3 C9_1 C 0.9080998836 1.8972143347 0.8894827387 C3 -0.4854364000 2 H6_1 H 0.6625894207 1.5433110959 0.6422494852 H 0.1201610000 0 C11_1 C 0.9412417388 2.1139865150 0.8341047116 C3 0.0995224000 2 C0_1 C 0.9137990932 1.7957891875 0.9385149192 C2 0.5043514000 1 C10_1 C 0.9583634845 2.0546231703 0.8869306130 C3 -0.1193350000 2 C1_1 C 0.9801826368 2.2611409159 0.8140421077 C4 -0.1639421000 3 N2_1 N 0.9172215864 1.7056271787 0.9784270367 N -0.4826460000 1 H8_1 H 1.0051748737 2.1201280963 0.9237131880 H 0.1201610000 0 H1_1 H 0.9878117975 2.0753649561 0.7897976291 H 0.0677642000 0 H2_1 H 0.9563292222 2.4832956776 0.7874104338 H 0.0677642000 0 H3_1 H 1.0277738991 2.3374542848 0.8493673319 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_312 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9146293104 _cell_length_b 7.2450489677 _cell_length_c 83.0256674593 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8598003411 0.8909646863 0.8315567494 S2 -0.0456008000 3 C8_0 C 1.0136916984 1.1068689727 0.8264960583 C3 0.4517458000 2 C11_0 C 0.9688234965 0.9173029320 0.8517300170 C3 0.0995224000 2 N0_0 N 1.0100570770 1.1889972813 0.8116192046 N -0.5066723000 2 C9_0 C 1.1511762976 1.1946203840 0.8401060921 C3 -0.4854364000 2 C1_0 C 0.8982539844 0.7686251869 0.8636832203 C4 -0.1639421000 3 C10_0 C 1.1207269925 1.0848092761 0.8542944745 C3 -0.1193350000 2 C2_0 C 0.8916571338 1.1310577565 0.7969150439 C3 0.4659746000 2 H0_0 H 1.1154958777 1.3202288686 0.8108583857 H 0.3325750000 0 C0_0 C 1.3109230267 1.3684221086 0.8394613745 C2 0.5043514000 1 H1_0 H 0.6237553133 0.7396686125 0.8647007436 H 0.0677642000 0 H2_0 H 0.9941450106 0.8101491668 0.8755710850 H 0.0677642000 0 H3_0 H 1.0221913812 0.6387366978 0.8601866823 H 0.0677642000 0 H8_0 H 1.2098538652 1.1306758086 0.8660285112 H 0.1201610000 0 C3_0 C 0.9258698271 1.2488198060 0.7830959659 C3 -0.3694294000 2 C7_0 C 0.7333117479 0.9580752677 0.7944115623 C3 -0.1393062000 2 N2_0 N 1.4495129067 1.5115806794 0.8387664918 N -0.4826460000 1 N1_0 N 1.0822615232 1.4276654152 0.7838622535 N 0.6580224000 2 C4_0 C 0.8119741752 1.1903885568 0.7678628387 C3 -0.0094750000 2 C6_0 C 0.6187873718 0.9043023572 0.7793513156 C3 -0.1201610000 2 H7_0 H 0.6988428907 0.8630759552 0.8044158173 H 0.1201610000 0 O0_0 O 1.0981127587 1.5237594006 0.7714089450 O1 -0.3770620000 2 O1_0 O 1.2043902389 1.4851731369 0.7971220035 O1 -0.3770620000 2 C5_0 C 0.6589853580 1.0201026263 0.7659139208 C3 -0.1201610000 2 H4_0 H 0.8516678503 1.2826189888 0.7576998090 H 0.1201610000 0 H6_0 H 0.4945316608 0.7704281922 0.7780633472 H 0.1201610000 0 H5_0 H 0.5739258989 0.9772991063 0.7540101606 H 0.1201610000 0 H2_1 H 0.7194007873 1.3401961368 0.8763386317 H 0.0677642000 0 C1_1 C 0.8195257509 1.3804050768 0.8881837417 C4 -0.1639421000 3 C11_1 C 0.7521902119 1.2306806977 0.9000781330 C3 0.0995224000 2 H1_1 H 0.6975763911 1.5101495625 0.8918635537 H 0.0677642000 0 H3_1 H 1.0938127780 1.4089773002 0.8869783510 H 0.0677642000 0 S0_1 S 0.8706926701 1.2537352455 0.9201708996 S2 -0.0456008000 3 C10_1 C 0.5976131588 1.0639849653 0.8974726139 C3 -0.1193350000 2 C8_1 C 0.7184237759 1.0371896656 0.9251113588 C3 0.4517458000 2 C9_1 C 0.5726769750 0.9521701657 0.9115597178 C3 -0.4854364000 2 H8_1 H 0.5028469246 1.0201546636 0.8857780030 H 0.1201610000 0 N0_1 N 0.7339196675 0.9509071998 0.9397835030 N -0.5066723000 2 C0_1 C 0.4119244727 0.7786916123 0.9122023511 C2 0.5043514000 1 C2_1 C 0.8654467139 1.0038587000 0.9543684865 C3 0.4659746000 2 H0_1 H 0.6348392531 0.8180708390 0.9403518370 H 0.3325750000 0 N2_1 N 0.2724748890 0.6358271112 0.9129686769 N -0.4826460000 1 C3_1 C 0.8499320667 0.8797020626 0.9678327704 C3 -0.3694294000 2 C7_1 C 1.0194329973 1.1775072222 0.9571031912 C3 -0.1393062000 2 N1_1 N 0.6901937199 0.7019422170 0.9669428375 N 0.6580224000 2 C4_1 C 0.9857898650 0.9305342084 0.9828603155 C3 -0.0094750000 2 C6_1 C 1.1529447737 1.2245699149 0.9719909154 C3 -0.1201610000 2 H7_1 H 1.0350961603 1.2782433141 0.9474250362 H 0.1201610000 0 O0_1 O 0.5628053452 0.6472146716 0.9537142912 O1 -0.3770620000 2 O1_1 O 0.6749493404 0.6041192718 0.9792855436 O1 -0.3770620000 2 C5_1 C 1.1376149109 1.1008070125 0.9850037634 C3 -0.1201610000 2 H4_1 H 0.9686659392 0.8325435555 0.9927380734 H 0.1201610000 0 H6_1 H 1.2736906011 1.3591372747 0.9734603213 H 0.1201610000 0 H5_1 H 1.2445525021 1.1370789523 0.9966854918 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_313 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.8226970157 _cell_length_b 3.8851308549 _cell_length_c 78.1563310777 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.9386962393 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1123351824 0.8394523548 0.0445072147 S2 -0.0456008000 3 C8_0 C -0.2140398905 0.8105565185 0.0494270413 C3 0.4517458000 2 C11_0 C -0.1451938498 0.6566932385 0.0239905733 C3 0.0995224000 2 N0_0 N -0.2398619283 0.9217283394 0.0642805262 N -0.5066723000 2 C9_0 C -0.2712198738 0.6584795979 0.0355462412 C3 -0.4854364000 2 C1_0 C -0.0831406374 0.5987731268 0.0121090437 C4 -0.1639421000 3 C10_0 C -0.2307594676 0.5744377116 0.0212515256 C3 -0.1193350000 2 C2_0 C -0.1962524455 1.0805778289 0.0789964705 C3 0.4659746000 2 H0_0 H -0.3047356830 0.8958756767 0.0647060788 H 0.3325750000 0 C0_0 C -0.3581882234 0.5925407081 0.0359864466 C2 0.5043514000 1 H1_0 H -0.1161958994 0.4694030366 0.0002197449 H 0.0677642000 0 H2_0 H -0.0287375203 0.4384041073 0.0183452187 H 0.0677642000 0 H3_0 H -0.0560218950 0.8410599318 0.0083155142 H 0.0677642000 0 H8_0 H -0.2649517057 0.4562125229 0.0093204711 H 0.1201610000 0 C3_0 C -0.2417504904 1.1941765431 0.0922072895 C3 -0.3694294000 2 C7_0 C -0.1066364310 1.1423813242 0.0820715303 C3 -0.1393062000 2 N2_0 N -0.4303747453 0.5351508334 0.0364774032 N -0.4826460000 1 N1_0 N -0.3329545830 1.1496723084 0.0908211659 N 0.6580224000 2 C4_0 C -0.1978270790 1.3571899666 0.1073746182 C3 -0.0094750000 2 C6_0 C -0.0647257921 1.3026824320 0.0971249964 C3 -0.1201610000 2 H7_0 H -0.0683914914 1.0595211887 0.0726495738 H 0.1201610000 0 O0_0 O -0.3689679447 1.2732166575 0.1023238805 O1 -0.3770620000 2 O1_0 O -0.3750751926 0.9845617893 0.0780046977 O1 -0.3770620000 2 C5_0 C -0.1101154069 1.4109449764 0.1099617759 C3 -0.1201610000 2 H4_0 H -0.2353278985 1.4402966210 0.1169262199 H 0.1201610000 0 H6_0 H 0.0044102368 1.3451194609 0.0987541295 H 0.1201610000 0 H5_0 H -0.0778164526 1.5396765175 0.1217647610 H 0.1201610000 0 H5_1 H 0.0834773381 0.5438290814 0.1287204329 H 0.1201610000 0 C5_1 C 0.1154638114 0.4141507740 0.1405219481 C3 -0.1201610000 2 C4_1 C 0.2030737680 0.3576154585 0.1431287552 C3 -0.0094750000 2 C6_1 C 0.0697963838 0.3076969919 0.1533468969 C3 -0.1201610000 2 C3_1 C 0.2465977227 0.1933919578 0.1582959631 C3 -0.3694294000 2 H4_1 H 0.2408108715 0.4394049988 0.1335936424 H 0.1201610000 0 C7_1 C 0.1113094371 0.1461812378 0.1683973967 C3 -0.1393062000 2 H6_1 H 0.0007640425 0.3528427209 0.1517177454 H 0.1201610000 0 N1_1 N 0.3377160101 0.1457927336 0.1596931366 N 0.6580224000 2 C2_1 C 0.2007915380 0.0813143591 0.1714860534 C3 0.4659746000 2 H7_1 H 0.0728378854 0.0650357065 0.1778103395 H 0.1201610000 0 O0_1 O 0.3794476770 -0.0206431108 0.1725025314 O1 -0.3770620000 2 O1_1 O 0.3740245288 0.2680026593 0.1482012733 O1 -0.3770620000 2 N0_1 N 0.2439903284 -0.0791272082 0.1861937348 N -0.5066723000 2 C8_1 C 0.2177542885 -0.1909858547 0.2009916827 C3 0.4517458000 2 H0_1 H 0.3088246093 -0.1072046009 0.1857818629 H 0.3325750000 0 S0_1 S 0.1160202713 -0.1593246285 0.2058714565 S2 -0.0456008000 3 C9_1 C 0.2744302064 -0.3468574351 0.2148279848 C3 -0.4854364000 2 C11_1 C 0.1482157654 -0.3464152076 0.2263000537 C3 0.0995224000 2 C0_1 C 0.3613379999 -0.4140966483 0.2143907487 C2 0.5043514000 1 C10_1 C 0.2335780228 -0.4324068255 0.2290533599 C3 -0.1193350000 2 C1_1 C 0.0860101590 -0.4027833882 0.2381601667 C4 -0.1639421000 3 N2_1 N 0.4335053789 -0.4713321732 0.2138759094 N -0.4826460000 1 H8_1 H 0.2667630813 -0.5585956445 0.2408526433 H 0.1201610000 0 H1_1 H 0.0307740849 -0.5581658938 0.2318514231 H 0.0677642000 0 H2_1 H 0.0601546789 -0.1592840512 0.2421094926 H 0.0677642000 0 H3_1 H 0.1186212274 -0.5369114725 0.2499385515 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_314 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.7250087211 _cell_length_b 8.4865342147 _cell_length_c 40.6297065859 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.3124593553 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5813586832 -0.1706200150 -0.5347002846 S2 -0.0456008000 3 C8_0 C -0.6147853981 -0.3617766935 -0.5438560293 C3 0.4517458000 2 C11_0 C -0.5730573049 -0.1167587122 -0.5758433697 C3 0.0995224000 2 N0_0 N -0.6267112380 -0.4826767680 -0.5217775148 N -0.5066723000 2 C9_0 C -0.6222917795 -0.3805034877 -0.5780646130 C3 -0.4854364000 2 C1_0 C -0.5442390146 0.0466266525 -0.5851139937 C4 -0.1639421000 3 C10_0 C -0.5976823967 -0.2401486278 -0.5957322345 C3 -0.1193350000 2 C2_0 C -0.6391950719 -0.4824693657 -0.4882411067 C3 0.4659746000 2 H0_0 H -0.6280779514 -0.5960747607 -0.5311476122 H 0.3325750000 0 C0_0 C -0.6532911359 -0.5202006956 -0.5934666488 C2 0.5043514000 1 H1_0 H -0.5277118894 0.0521122879 -0.6115719037 H 0.0677642000 0 H2_0 H -0.4795515200 0.0853451958 -0.5716876400 H 0.0677642000 0 H3_0 H -0.6027751315 0.1315657765 -0.5799146815 H 0.0677642000 0 H8_0 H -0.5994854539 -0.2323296685 -0.6224199342 H 0.1201610000 0 C3_0 C -0.6489058581 -0.6282218160 -0.4705293867 C3 -0.3694294000 2 C7_0 C -0.6451597906 -0.3424850029 -0.4694387612 C3 -0.1393062000 2 N2_0 N -0.6800706838 -0.6344176790 -0.6068218499 N -0.4826460000 1 N1_0 N -0.6450964182 -0.7787008209 -0.4863462861 N 0.6580224000 2 C4_0 C -0.6650661761 -0.6292373570 -0.4362929411 C3 -0.0094750000 2 C6_0 C -0.6598277775 -0.3466946221 -0.4357028518 C3 -0.1201610000 2 H7_0 H -0.6410230206 -0.2281919553 -0.4815039373 H 0.1201610000 0 O0_0 O -0.6285105549 -0.7853856374 -0.5171587926 O1 -0.3770620000 2 O1_0 O -0.6572086312 -0.9008943054 -0.4697744349 O1 -0.3770620000 2 C5_0 C -0.6700760921 -0.4901390463 -0.4188048350 C3 -0.1201610000 2 H4_0 H -0.6753324922 -0.7426860937 -0.4243364311 H 0.1201610000 0 H6_0 H -0.6656126502 -0.2366790893 -0.4220096345 H 0.1201610000 0 H5_0 H -0.6831905785 -0.4899039414 -0.3923546865 H 0.1201610000 0 H8_1 H -0.3996621733 -0.1918735834 -0.6260482519 H 0.1201610000 0 C10_1 C -0.4024562299 -0.1831553510 -0.6527048785 C3 -0.1193350000 2 C9_1 C -0.3779417923 -0.0427011215 -0.6702990783 C3 -0.4854364000 2 C11_1 C -0.4278239361 -0.3058487936 -0.6726881531 C3 0.0995224000 2 C0_1 C -0.3459643055 0.0967189421 -0.6551079276 C2 0.5043514000 1 C8_1 C -0.3866565797 -0.0598622156 -0.7044678168 C3 0.4517458000 2 S0_1 S -0.4213104215 -0.2504522946 -0.7137993154 S2 -0.0456008000 3 C1_1 C -0.4563200151 -0.4692670674 -0.6632639994 C4 -0.1639421000 3 N2_1 N -0.3181594157 0.2116121604 -0.6422730927 N -0.4826460000 1 N0_1 N -0.3771459647 0.0633611227 -0.7262825553 N -0.5066723000 2 H1_1 H -0.3978935725 -0.5541997768 -0.6686028925 H 0.0677642000 0 H2_1 H -0.4719754479 -0.4741467679 -0.6367491039 H 0.0677642000 0 H3_1 H -0.5213227176 -0.5080839308 -0.6764941467 H 0.0677642000 0 C2_1 C -0.3620067296 0.0648507998 -0.7597034277 C3 0.4659746000 2 H0_1 H -0.3832536486 0.1761873625 -0.7169012629 H 0.3325750000 0 C3_1 C -0.3600359621 0.2108056306 -0.7776368038 C3 -0.3694294000 2 C7_1 C -0.3461890699 -0.0740732160 -0.7781518817 C3 -0.1393062000 2 N1_1 N -0.3731764034 0.3608799383 -0.7619741577 N 0.6580224000 2 C4_1 C -0.3437779894 0.2124840328 -0.8118834327 C3 -0.0094750000 2 C6_1 C -0.3308746128 -0.0695757252 -0.8118541526 C3 -0.1201610000 2 H7_1 H -0.3443926303 -0.1877279232 -0.7657671469 H 0.1201610000 0 O0_1 O -0.3649993995 0.4838769481 -0.7785231906 O1 -0.3770620000 2 O1_1 O -0.3929832617 0.3655810361 -0.7314080759 O1 -0.3770620000 2 C5_1 C -0.3299372682 0.0738953601 -0.8290846071 C3 -0.1201610000 2 H4_1 H -0.3414797585 0.3253816407 -0.8244979040 H 0.1201610000 0 H6_1 H -0.3172258201 -0.1795493647 -0.8249428531 H 0.1201610000 0 H5_1 H -0.3171447662 0.0782499557 -0.8555549754 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_315 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 23.5096328844 _cell_length_b 7.0927320656 _cell_length_c 14.2510926398 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8696722252 0.2336951613 0.4523972475 S2 -0.0456008000 3 C8_0 C 0.8595904167 0.1962075452 0.5706860564 C3 0.4517458000 2 C11_0 C 0.9429395359 0.2508296513 0.4636735091 C3 0.0995224000 2 N0_0 N 0.8086372743 0.1648379644 0.6148560441 N -0.5066723000 2 C9_0 C 0.9123167395 0.1949064782 0.6172693090 C3 -0.4854364000 2 C1_0 C 0.9781677763 0.2879085028 0.3785323125 C4 -0.1639421000 3 C10_0 C 0.9592181159 0.2258338163 0.5550660637 C3 -0.1193350000 2 C2_0 C 0.7536095930 0.1842796277 0.5841114156 C3 0.4659746000 2 H0_0 H 0.8099178159 0.1171646933 0.6836487157 H 0.3325750000 0 C0_0 C 0.9180665807 0.1672852666 0.7147428093 C2 0.5043514000 1 H1_0 H 0.9782320610 0.1651182155 0.3313948173 H 0.0677642000 0 H2_0 H 1.0220999577 0.3182183533 0.3993489097 H 0.0677642000 0 H3_0 H 0.9621182578 0.4098354806 0.3388102433 H 0.0677642000 0 H8_0 H 1.0030971763 0.2279919871 0.5794981267 H 0.1201610000 0 C3_0 C 0.7070533067 0.1367478368 0.6446967632 C3 -0.3694294000 2 C7_0 C 0.7393771405 0.2511450049 0.4937254673 C3 -0.1393062000 2 N2_0 N 0.9234033647 0.1444990496 0.7957398465 N -0.4826460000 1 N1_0 N 0.7150114475 0.0594989362 0.7366928744 N 0.6580224000 2 C4_0 C 0.6503768913 0.1595642775 0.6147960682 C3 -0.0094750000 2 C6_0 C 0.6834485457 0.2687672478 0.4650884534 C3 -0.1201610000 2 H7_0 H 0.7725611666 0.2924931970 0.4448244154 H 0.1201610000 0 O0_0 O 0.6727954127 0.0098030344 0.7831571130 O1 -0.3770620000 2 O1_0 O 0.7651991249 0.0399385935 0.7687339651 O1 -0.3770620000 2 C5_0 C 0.6383806316 0.2241575213 0.5256963095 C3 -0.1201610000 2 H4_0 H 0.6170461003 0.1226635816 0.6643563907 H 0.1201610000 0 H6_0 H 0.6746222809 0.3187893618 0.3944810202 H 0.1201610000 0 H5_0 H 0.5947302963 0.2412261922 0.5018197344 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_316 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9805981242 _cell_length_b 7.1920156640 _cell_length_c 41.5207715818 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4534139239 0.7635748810 0.3408553043 S2 -0.0456008000 3 C8_0 C 0.2945414161 0.5473630082 0.3507150488 C3 0.4517458000 2 C11_0 C 0.3344631806 0.7421000571 0.3007231840 C3 0.0995224000 2 N0_0 N 0.3085500631 0.4596533449 0.3799866952 N -0.5066723000 2 C9_0 C 0.1455207855 0.4642162514 0.3236523180 C3 -0.4854364000 2 C1_0 C 0.4146163509 0.8892044316 0.2766342605 C4 -0.1639421000 3 C10_0 C 0.1724925595 0.5770923571 0.2955403048 C3 -0.1193350000 2 C2_0 C 0.4431495202 0.5103459792 0.4089988276 C3 0.4659746000 2 H0_0 H 0.2065146087 0.3268850320 0.3811243734 H 0.3325750000 0 C0_0 C -0.0152586483 0.2901742339 0.3248102276 C2 0.5043514000 1 H1_0 H 0.2799253323 1.0194216858 0.2816895773 H 0.0677642000 0 H2_0 H 0.3462014078 0.8397644509 0.2524836564 H 0.0677642000 0 H3_0 H 0.6834514239 0.9227977532 0.2767706141 H 0.0677642000 0 H8_0 H 0.0732442732 0.5360497102 0.2722099521 H 0.1201610000 0 C3_0 C 0.4285090188 0.3840297321 0.4357577016 C3 -0.3694294000 2 C7_0 C 0.5997614502 0.6838242138 0.4145325168 C3 -0.1393062000 2 N2_0 N -0.1527504000 0.1463013524 0.3261836099 N -0.4826460000 1 N1_0 N 0.2666323316 0.2062130502 0.4339321926 N 0.6580224000 2 C4_0 C 0.5680923841 0.4325334354 0.4656942923 C3 -0.0094750000 2 C6_0 C 0.7367545958 0.7285846489 0.4441924212 C3 -0.1201610000 2 H7_0 H 0.6144480952 0.7863391087 0.3953379909 H 0.1201610000 0 O0_0 O 0.1361066010 0.1534104674 0.4075830181 O1 -0.3770620000 2 O1_0 O 0.2529479167 0.1064531101 0.4584901751 O1 -0.3770620000 2 C5_0 C 0.7225834609 0.6025300044 0.4700306043 C3 -0.1201610000 2 H4_0 H 0.5516155270 0.3329065884 0.4853074275 H 0.1201610000 0 H6_0 H 0.8592314843 0.8630940082 0.4471729444 H 0.1201610000 0 H5_0 H 0.8322399845 0.6369668256 0.4932944232 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_317 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 30.6181188427 _cell_length_b 3.9433782770 _cell_length_c 19.4700650365 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1722658468 0.9604844862 0.9727206153 S2 -0.0456008000 3 C8_0 C 0.2263406919 0.8707882144 0.9907650726 C3 0.4517458000 2 C11_0 C 0.1846168397 1.1271873205 0.8923346526 C3 0.0995224000 2 N0_0 N 0.2426557917 0.7129841764 1.0481696001 N -0.5066723000 2 C9_0 C 0.2530195439 0.9718714018 0.9358398107 C3 -0.4854364000 2 C1_0 C 0.1493256595 1.2520210261 0.8462074798 C4 -0.1639421000 3 C10_0 C 0.2286507933 1.1176456946 0.8807074118 C3 -0.1193350000 2 C2_0 C 0.2231643768 0.6122584919 1.1081691778 C3 0.4659746000 2 H0_0 H 0.2753495049 0.6442935257 1.0469502839 H 0.3325750000 0 C0_0 C 0.2985353381 0.9202699521 0.9343315667 C2 0.5043514000 1 H1_0 H 0.1638598401 1.3870230538 0.8025841976 H 0.0677642000 0 H2_0 H 0.1267035432 1.4247531310 0.8723971278 H 0.0677642000 0 H3_0 H 0.1297211048 1.0407436032 0.8259817073 H 0.0677642000 0 H8_0 H 0.2437426562 1.2119706438 0.8339120640 H 0.1201610000 0 C3_0 C 0.2478369651 0.4296119156 1.1588698354 C3 -0.3694294000 2 C7_0 C 0.1790252785 0.6809223376 1.1240388295 C3 -0.1393062000 2 N2_0 N 0.3362751429 0.8722579641 0.9320781511 N -0.4826460000 1 N1_0 N 0.2923750171 0.3281938253 1.1483521795 N 0.6580224000 2 C4_0 C 0.2287098266 0.3331946677 1.2214522554 C3 -0.0094750000 2 C6_0 C 0.1609207233 0.5814163446 1.1858318339 C3 -0.1201610000 2 H7_0 H 0.1583538218 0.8211421955 1.0886092365 H 0.1201610000 0 O0_0 O 0.3108319550 0.1503412848 1.1926918168 O1 -0.3770620000 2 O1_0 O 0.3119370548 0.4172361614 1.0939291833 O1 -0.3770620000 2 C5_0 C 0.1855976422 0.4086493311 1.2355875186 C3 -0.1201610000 2 H4_0 H 0.2490967621 0.1962246916 1.2577692660 H 0.1201610000 0 H6_0 H 0.1266759118 0.6404342727 1.1950010899 H 0.1201610000 0 H5_0 H 0.1711517986 0.3326867088 1.2843672475 H 0.1201610000 0 N2_1 N 0.0844769804 1.1896345102 1.0951130321 N -0.4826460000 1 C0_1 C 0.0494170934 1.3078567700 1.0917421078 C2 0.5043514000 1 C9_1 C 0.0063553220 1.4329902028 1.0882787988 C3 -0.4854364000 2 C8_1 C -0.0208797705 1.3778719817 1.0313772896 C3 0.4517458000 2 C10_1 C -0.0157418028 1.5994083929 1.1433897595 C3 -0.1193350000 2 S0_1 S -0.0726998798 1.5313472802 1.0478501419 S2 -0.0456008000 3 N0_1 N -0.0065053689 1.2198508424 0.9727761014 N -0.5066723000 2 C11_1 C -0.0587432603 1.6665586982 1.1299888892 C3 0.0995224000 2 H8_1 H 0.0001718218 1.6689173394 1.1912971566 H 0.1201610000 0 C2_1 C -0.0272507864 1.1374711692 0.9127144504 C3 0.4659746000 2 H0_1 H 0.0256478185 1.1367652013 0.9727000108 H 0.3325750000 0 C1_1 C -0.0924909832 1.8195141033 1.1755566899 C4 -0.1639421000 3 C3_1 C -0.0038811699 0.9648494841 0.8591393610 C3 -0.3694294000 2 C7_1 C -0.0715282152 1.2143802124 0.8995184647 C3 -0.1393062000 2 H1_1 H -0.0767353588 1.9428755346 1.2195404753 H 0.0677642000 0 H2_1 H -0.1150158334 1.6247402632 1.1949942803 H 0.0677642000 0 H3_1 H -0.1124903447 2.0081735046 1.1485348131 H 0.0677642000 0 N1_1 N 0.0402162667 0.8501046226 0.8669340810 N 0.6580224000 2 C4_1 C -0.0241015003 0.8919786384 0.7960857244 C3 -0.0094750000 2 C6_1 C -0.0908833881 1.1341978401 0.8375455148 C3 -0.1201610000 2 H7_1 H -0.0916798283 1.3410883378 0.9376466320 H 0.1201610000 0 O0_1 O 0.0606486431 0.9135648384 0.9221527867 O1 -0.3770620000 2 O1_1 O 0.0576130537 0.6852500288 0.8195091497 O1 -0.3770620000 2 C5_1 C -0.0672485935 0.9757553807 0.7846126306 C3 -0.1201610000 2 H4_1 H -0.0045301084 0.7647978779 0.7573046968 H 0.1201610000 0 H6_1 H -0.1252474547 1.1977881167 0.8308846331 H 0.1201610000 0 H5_1 H -0.0824222690 0.9163708812 0.7354322397 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_318 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.1011894434 _cell_length_b 3.9275741515 _cell_length_c 15.3960818021 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.6810218063 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0474931215 0.5880614725 0.7920018147 S2 -0.0456008000 3 C8_0 C 0.0378202865 0.4644383344 0.6905249559 C3 0.4517458000 2 C11_0 C 0.0900459621 0.4496312280 0.7681394866 C3 0.0995224000 2 N0_0 N 0.0073843184 0.5134802900 0.6579312072 N -0.5066723000 2 C9_0 C 0.0667816660 0.3130936023 0.6407745615 C3 -0.4854364000 2 C1_0 C 0.1142218481 0.4846101721 0.8341694330 C4 -0.1639421000 3 C10_0 C 0.0961933938 0.3100037271 0.6859563800 C3 -0.1193350000 2 C2_0 C -0.0231028474 0.6637019925 0.6936356163 C3 0.4659746000 2 H0_0 H 0.0070975647 0.4484773561 0.5927025903 H 0.3325750000 0 C0_0 C 0.0660660245 0.1754305378 0.5565845432 C2 0.5043514000 1 H1_0 H 0.1176458231 0.7518972614 0.8521137277 H 0.0677642000 0 H2_0 H 0.1395777268 0.3794362285 0.8073798392 H 0.0677642000 0 H3_0 H 0.1043720791 0.3484295217 0.8950573400 H 0.0677642000 0 H8_0 H 0.1210288216 0.2040267620 0.6579601820 H 0.1201610000 0 C3_0 C -0.0495799904 0.7263489848 0.6400351512 C3 -0.3694294000 2 C7_0 C -0.0302838103 0.7626783813 0.7825936657 C3 -0.1393062000 2 N2_0 N 0.0649984322 0.0556462702 0.4872936943 N -0.4826460000 1 N1_0 N -0.0468127232 0.6159018953 0.5504222216 N 0.6580224000 2 C4_0 C -0.0802577563 0.8946968372 0.6746782488 C3 -0.0094750000 2 C6_0 C -0.0608672175 0.9244276893 0.8155644095 C3 -0.1201610000 2 H7_0 H -0.0121245588 0.7044311403 0.8277366685 H 0.1201610000 0 O0_0 O -0.0199939089 0.4574337935 0.5159328557 O1 -0.3770620000 2 O1_0 O -0.0712167576 0.6732619368 0.5082843551 O1 -0.3770620000 2 C5_0 C -0.0859550837 0.9963129445 0.7613813056 C3 -0.1201610000 2 H4_0 H -0.0993607539 0.9406329583 0.6312848274 H 0.1201610000 0 H6_0 H -0.0651902953 0.9961170721 0.8846747072 H 0.1201610000 0 H5_0 H -0.1097659739 1.1290490966 0.7866156706 H 0.1201610000 0 H2_1 H 0.1403844734 0.6848383907 0.5572142477 H 0.0677642000 0 C1_1 C 0.1606686639 0.8191442479 0.5136025569 C4 -0.1639421000 3 C11_1 C 0.1867604127 0.9590600173 0.5657395479 C3 0.0995224000 2 H1_1 H 0.1725022935 0.6432151359 0.4625245271 H 0.0677642000 0 H3_1 H 0.1481956366 1.0227736384 0.4803089549 H 0.0677642000 0 S0_1 S 0.2247973657 1.1416947761 0.5134829270 S2 -0.0456008000 3 C10_1 C 0.1851048816 0.9780703985 0.6550561541 C3 -0.1193350000 2 C8_1 C 0.2381125123 1.2568371556 0.6113289880 C3 0.4517458000 2 C9_1 C 0.2139726767 1.1481351255 0.6824804377 C3 -0.4854364000 2 H8_1 H 0.1639854540 0.8719618939 0.7008379103 H 0.1201610000 0 N0_1 N 0.2676063660 1.4290646509 0.6226859429 N -0.5066723000 2 C0_1 C 0.2177898221 1.2200234322 0.7700363347 C2 0.5043514000 1 C2_1 C 0.2942744463 1.5597283355 0.5644945641 C3 0.4659746000 2 H0_1 H 0.2709522210 1.4831337091 0.6869811547 H 0.3325750000 0 N2_1 N 0.2213072415 1.2918910614 0.8420658651 N -0.4826460000 1 C3_1 C 0.3223252480 1.7314792882 0.5968748732 C3 -0.3694294000 2 C7_1 C 0.2960206682 1.5368333851 0.4724388730 C3 -0.1393062000 2 N1_1 N 0.3224942384 1.7986947894 0.6883607699 N 0.6580224000 2 C4_1 C 0.3507692487 1.8533899359 0.5388640373 C3 -0.0094750000 2 C6_1 C 0.3239626604 1.6647191080 0.4165378336 C3 -0.1201610000 2 H7_1 H 0.2751657773 1.4189081171 0.4435616914 H 0.1201610000 0 O0_1 O 0.3469009327 1.9636059198 0.7118032625 O1 -0.3770620000 2 O1_1 O 0.2976081089 1.6935727127 0.7441162123 O1 -0.3770620000 2 C5_1 C 0.3518533179 1.8192854506 0.4493574253 C3 -0.1201610000 2 H4_1 H 0.3715707590 1.9794070062 0.5660839129 H 0.1201610000 0 H6_1 H 0.3239002639 1.6444370073 0.3460549342 H 0.1201610000 0 H5_1 H 0.3738995587 1.9167361275 0.4050783998 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_319 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2537301813 _cell_length_b 3.9314412805 _cell_length_c 82.5566450997 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1230385230 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3009979842 0.4038199486 0.2060661075 S2 -0.0456008000 3 C8_0 C -0.5174743059 0.2524507673 0.2011217747 C3 0.4517458000 2 C11_0 C -0.3217906094 0.2792629635 0.2261805397 C3 0.0995224000 2 N0_0 N -0.6038088212 0.2689290526 0.1863610875 N -0.5066723000 2 C9_0 C -0.6009454391 0.1029987005 0.2147051424 C3 -0.4854364000 2 C1_0 C -0.1716888860 0.3475336367 0.2380929094 C4 -0.1639421000 3 C10_0 C -0.4875919377 0.1231456358 0.2288222712 C3 -0.1193350000 2 C2_0 C -0.5501729459 0.3985335709 0.1717125915 C3 0.4659746000 2 H0_0 H -0.7355496285 0.1663031160 0.1856711463 H 0.3325750000 0 C0_0 C -0.7739883302 -0.0579146883 0.2139700475 C2 0.5043514000 1 H1_0 H -0.1532875848 0.6214336474 0.2401582411 H 0.0677642000 0 H2_0 H -0.0391053833 0.2480366035 0.2338332006 H 0.0677642000 0 H3_0 H -0.2046892260 0.2259995740 0.2497063716 H 0.0677642000 0 H8_0 H -0.5280165748 0.0207077875 0.2405254635 H 0.1201610000 0 C3_0 C -0.6713858424 0.3741186947 0.1579938955 C3 -0.3694294000 2 C7_0 C -0.3783047955 0.5588576129 0.1691153657 C3 -0.1393062000 2 N2_0 N -0.9166756220 -0.1966428936 0.2130960243 N -0.4826460000 1 N1_0 N -0.8480895699 0.2106272919 0.1587012155 N 0.6580224000 2 C4_0 C -0.6184513809 0.5039337354 0.1428449798 C3 -0.0094750000 2 C6_0 C -0.3299033853 0.6885314632 0.1541147755 C3 -0.1201610000 2 H7_0 H -0.2801171371 0.5839760331 0.1790121570 H 0.1201610000 0 O0_0 O -0.9041594563 0.0875102922 0.1720135580 O1 -0.3770620000 2 O1_0 O -0.9433381000 0.1887760014 0.1461270561 O1 -0.3770620000 2 C5_0 C -0.4501651886 0.6618719995 0.1408094389 C3 -0.1201610000 2 H4_0 H -0.7139683797 0.4734547350 0.1328026896 H 0.1201610000 0 H6_0 H -0.1969070935 0.8148673952 0.1528039743 H 0.1201610000 0 H5_0 H -0.4128933698 0.7650271400 0.1290237711 H 0.1201610000 0 H5_1 H -0.0771598344 0.6554761066 0.1219584998 H 0.1201610000 0 C5_1 C -0.0386253729 0.7552727144 0.1101394442 C3 -0.1201610000 2 C4_1 C 0.1295550902 0.9138814233 0.1081567300 C3 -0.0094750000 2 C6_1 C -0.1572204651 0.7236112148 0.0967433143 C3 -0.1201610000 2 C3_1 C 0.1840423934 1.0395101189 0.0929701655 C3 -0.3694294000 2 H4_1 H 0.2237095724 0.9482387204 0.1182699969 H 0.1201610000 0 C7_1 C -0.1072592241 0.8489646395 0.0816999621 C3 -0.1393062000 2 H6_1 H -0.2900980885 0.5967288014 0.0980233505 H 0.1201610000 0 N1_1 N 0.3606293493 1.2036835835 0.0923059512 N 0.6580224000 2 C2_1 C 0.0645534465 1.0099161778 0.0791573331 C3 0.4659746000 2 H7_1 H -0.2040818303 0.8198918810 0.0717236764 H 0.1201610000 0 O0_1 O 0.4550636527 1.2275735630 0.1049209375 O1 -0.3770620000 2 O1_1 O 0.4174799452 1.3252797802 0.0789806671 O1 -0.3770620000 2 N0_1 N 0.1197988586 1.1352345346 0.0644722511 N -0.5066723000 2 C8_1 C 0.0357185580 1.1454060739 0.0495977390 C3 0.4517458000 2 H0_1 H 0.2512286865 1.2390864077 0.0652275610 H 0.3325750000 0 S0_1 S -0.1803793219 0.9934644423 0.0445501891 S2 -0.0456008000 3 C9_1 C 0.1216225308 1.2876633841 0.0359637772 C3 -0.4854364000 2 C11_1 C -0.1562764475 1.1081917864 0.0243194526 C3 0.0995224000 2 C0_1 C 0.2950207808 1.4473740329 0.0366121290 C2 0.5043514000 1 C10_1 C 0.0105149667 1.2610723406 0.0217439645 C3 -0.1193350000 2 C1_1 C -0.3057457105 1.0401112755 0.0123333348 C4 -0.1639421000 3 N2_1 N 0.4378672413 1.5859158562 0.0373143284 N -0.4826460000 1 H8_1 H 0.0550173272 1.3536106187 0.0099789781 H 0.1201610000 0 H1_1 H -0.3367944632 0.7673964584 0.0113915530 H 0.0677642000 0 H2_1 H -0.2638872543 1.1328919529 0.0003488831 H 0.0677642000 0 H3_1 H -0.4344052584 1.1673593918 0.0158185928 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_320 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 50.1505182615 _cell_length_b 3.8842691064 _cell_length_c 42.4302421469 _cell_angle_alpha 90.0000000000 _cell_angle_beta 145.2230245280 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1518177118 0.0054480599 0.6668853940 S2 -0.0456008000 3 C8_0 C -0.0923205363 -0.0257292027 0.7308063315 C3 0.4517458000 2 C11_0 C -0.1448612215 0.1680654581 0.6358272444 C3 0.0995224000 2 N0_0 N -0.0705568010 -0.1228948140 0.7794100554 N -0.5066723000 2 C9_0 C -0.0680933219 0.0899169765 0.7275885194 C3 -0.4854364000 2 C1_0 C -0.1868633091 0.2531347909 0.5756848055 C4 -0.1639421000 3 C10_0 C -0.0985427737 0.1987537763 0.6732543866 C3 -0.1193350000 2 C2_0 C -0.0882411896 -0.2680064196 0.7892224476 C3 0.4659746000 2 H0_0 H -0.0354243288 -0.0642696177 0.8158261224 H 0.3325750000 0 C0_0 C -0.0189217679 0.1019239680 0.7739401685 C2 0.5043514000 1 H1_0 H -0.1758703819 0.3742900154 0.5642012883 H 0.0677642000 0 H2_0 H -0.2103799350 0.4300706720 0.5653994677 H 0.0677642000 0 H3_0 H -0.2074356005 0.0221249646 0.5499346034 H 0.0677642000 0 H8_0 H -0.0855355872 0.2915925804 0.6633251777 H 0.1201610000 0 C3_0 C -0.0597214710 -0.3026845143 0.8444915161 C3 -0.3694294000 2 C7_0 C -0.1346816006 -0.3885389205 0.7464689770 C3 -0.1393062000 2 N2_0 N 0.0219836533 0.1123959899 0.8131428913 N -0.4826460000 1 N1_0 N -0.0128472144 -0.1723189550 0.8918220430 N 0.6580224000 2 C4_0 C -0.0777611255 -0.4538429503 0.8545734161 C3 -0.0094750000 2 C6_0 C -0.1518282829 -0.5324649038 0.7572961917 C3 -0.1201610000 2 H7_0 H -0.1580561273 -0.3740976839 0.7036519374 H 0.1201610000 0 O0_0 O 0.0063245707 -0.0499746976 0.8858622560 O1 -0.3770620000 2 O1_0 O 0.0078535889 -0.1765878376 0.9377814646 O1 -0.3770620000 2 C5_0 C -0.1234347816 -0.5667540334 0.8115987759 C3 -0.1201610000 2 H4_0 H -0.0542318889 -0.4754206600 0.8974308182 H 0.1201610000 0 H6_0 H -0.1878974018 -0.6210231865 0.7229560233 H 0.1201610000 0 H5_0 H -0.1377694997 -0.6809665413 0.8190120007 H 0.1201610000 0 O1_1 O -0.2460993731 -0.5372740697 0.5834753736 O1 -0.3770620000 2 N1_1 N -0.2665276760 -0.3666250891 0.5844413569 N 0.6580224000 2 O0_1 O -0.2467333711 -0.2979175637 0.6296721883 O1 -0.3770620000 2 C3_1 C -0.3132179883 -0.2502539878 0.5336569153 C3 -0.3694294000 2 C2_1 C -0.3404407604 -0.0790137119 0.5309438605 C3 0.4659746000 2 C4_1 C -0.3322233524 -0.3216166543 0.4853325687 C3 -0.0094750000 2 N0_1 N -0.3211942577 -0.0076350042 0.5785761417 N -0.5066723000 2 C7_1 C -0.3868577317 0.0074735866 0.4775361437 C3 -0.1393062000 2 C5_1 C -0.3775967521 -0.2319611885 0.4340533379 C3 -0.1201610000 2 H4_1 H -0.3099063575 -0.4547268501 0.4902456082 H 0.1201610000 0 C8_1 C -0.3405214304 0.1254893942 0.5868023604 C3 0.4517458000 2 H0_1 H -0.2866420974 -0.0876851587 0.6133377937 H 0.3325750000 0 C6_1 C -0.4048185052 -0.0672793872 0.4306342021 C3 -0.1201610000 2 H7_1 H -0.4094148859 0.1412736835 0.4721897376 H 0.1201610000 0 H5_1 H -0.3927095810 -0.2940545830 0.3965406688 H 0.1201610000 0 S0_1 S -0.3975735727 0.2593514688 0.5360066278 S2 -0.0456008000 3 C9_1 C -0.3157347262 0.1674227209 0.6391852796 C3 -0.4854364000 2 H6_1 H -0.4405777908 0.0070172347 0.3904000048 H 0.1201610000 0 C11_1 C -0.3893679713 0.3640420454 0.5833252616 C3 0.0995224000 2 C0_1 C -0.2682494330 0.0760236947 0.6885987799 C2 0.5043514000 1 C10_1 C -0.3442400118 0.3019202858 0.6363058597 C3 -0.1193350000 2 C1_1 C -0.4296813317 0.4986726881 0.5627855595 C4 -0.1639421000 3 N2_1 N -0.2288516937 -0.0024504800 0.7291057185 N -0.4826460000 1 H8_1 H -0.3306631691 0.3500660121 0.6730833406 H 0.1201610000 0 H1_1 H -0.4586909272 0.3128029936 0.5356019578 H 0.0677642000 0 H2_1 H -0.4438100129 0.7359706377 0.5387014596 H 0.0677642000 0 H3_1 H -0.4186436898 0.5516979489 0.5977343502 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_321 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1598640122 _cell_length_b 12.2683145123 _cell_length_c 13.3646586028 _cell_angle_alpha 64.5157393526 _cell_angle_beta 90.6186560801 _cell_angle_gamma 78.4084455570 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1584820390 0.4793727639 0.7317718652 S2 -0.0456008000 3 C8_0 C 0.3503921371 0.5139222249 0.7441945629 C3 0.4517458000 2 C11_0 C 0.2260163825 0.4104352313 0.6450525885 C3 0.0995224000 2 N0_0 N 0.3953309060 0.5714412422 0.8048086891 N -0.5066723000 2 C9_0 C 0.4626962018 0.4734626291 0.6817793104 C3 -0.4854364000 2 C1_0 C 0.1130326962 0.3526356988 0.6045401388 C4 -0.1639421000 3 C10_0 C 0.3894159435 0.4155727505 0.6260250597 C3 -0.1193350000 2 C2_0 C 0.3095947462 0.6143680879 0.8730264423 C3 0.4659746000 2 H0_0 H 0.5192072645 0.5799825724 0.8057549933 H 0.3325750000 0 C0_0 C 0.6288553180 0.4893114363 0.6755158601 C2 0.5043514000 1 H1_0 H -0.0194539531 0.3999307506 0.5946132072 H 0.0677642000 0 H2_0 H 0.1245331042 0.2547933683 0.6636805269 H 0.0677642000 0 H3_0 H 0.1460797483 0.3571951781 0.5235934718 H 0.0677642000 0 H8_0 H 0.4577667041 0.3800425534 0.5729486270 H 0.1201610000 0 C3_0 C 0.3961885544 0.6561300300 0.9392024466 C3 -0.3694294000 2 C7_0 C 0.1364407950 0.6195759465 0.8833586474 C3 -0.1393062000 2 N2_0 N 0.7667326235 0.5036968507 0.6700329246 N -0.4826460000 1 N1_0 N 0.5687065424 0.6636035503 0.9318776272 N 0.6580224000 2 C4_0 C 0.3129686555 0.6915064106 1.0158503954 C3 -0.0094750000 2 C6_0 C 0.0567705672 0.6557091648 0.9586953710 C3 -0.1201610000 2 H7_0 H 0.0615868202 0.5975123300 0.8298509943 H 0.1201610000 0 O0_0 O 0.6521251446 0.6297951712 0.8666056892 O1 -0.3770620000 2 O1_0 O 0.6348965860 0.7036592359 0.9900391970 O1 -0.3770620000 2 C5_0 C 0.1459563858 0.6890989518 1.0275267082 C3 -0.1201610000 2 H4_0 H 0.3833486004 0.7204604143 1.0657765428 H 0.1201610000 0 H6_0 H -0.0772028559 0.6584754156 0.9633969122 H 0.1201610000 0 H5_0 H 0.0854482744 0.7133081518 1.0896635099 H 0.1201610000 0 H2_1 H 0.1020238802 0.7454995815 0.5142451942 H 0.0677642000 0 C1_1 C 0.1809689910 0.8032115976 0.4588526834 C4 -0.1639421000 3 C11_1 C 0.3067973568 0.8280331428 0.5233702766 C3 0.0995224000 2 H1_1 H 0.0969305178 0.8894885106 0.3979411062 H 0.0677642000 0 H3_1 H 0.2457901812 0.7550722116 0.4126748468 H 0.0677642000 0 S0_1 S 0.2419286343 0.8928705161 0.6133452325 S2 -0.0456008000 3 C10_1 C 0.4783872422 0.8046976655 0.5255350767 C3 -0.1193350000 2 C8_1 C 0.4453451829 0.8891540625 0.6539816797 C3 0.4517458000 2 C9_1 C 0.5601648044 0.8371661331 0.6003002511 C3 -0.4854364000 2 H8_1 H 0.5473865511 0.7644678458 0.4757993889 H 0.1201610000 0 N0_1 N 0.4941210096 0.9333628998 0.7251930629 N -0.5066723000 2 C0_1 C 0.7356759668 0.8204675885 0.6192857111 C2 0.5043514000 1 C2_1 C 0.4025481974 0.9894505639 0.7825278016 C3 0.4659746000 2 H0_1 H 0.6203407041 0.9340900642 0.7325253467 H 0.3325750000 0 N2_1 N 0.8810611774 0.8080363794 0.6356900507 N -0.4826460000 1 C3_1 C 0.4781071350 1.0564878460 0.8282653637 C3 -0.3694294000 2 C7_1 C 0.2326744997 0.9856113924 0.7996455248 C3 -0.1393062000 2 N1_1 N 0.6498128367 1.0665712134 0.8179316527 N 0.6580224000 2 C4_1 C 0.3855822095 1.1155436363 0.8862439054 C3 -0.0094750000 2 C6_1 C 0.1443809723 1.0427201426 0.8587716316 C3 -0.1201610000 2 H7_1 H 0.1704712780 0.9329997688 0.7697208510 H 0.1201610000 0 O0_1 O 0.7478560664 0.9959825678 0.7864898276 O1 -0.3770620000 2 O1_1 O 0.7001339603 1.1433720795 0.8410157565 O1 -0.3770620000 2 C5_1 C 0.2205846194 1.1081702006 0.9026000233 C3 -0.1201610000 2 H4_1 H 0.4473103324 1.1655893916 0.9193431595 H 0.1201610000 0 H6_1 H 0.0139271264 1.0365351117 0.8702610406 H 0.1201610000 0 H5_1 H 0.1523761557 1.1517202664 0.9503452894 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_322 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.6222916389 _cell_length_b 8.5022898879 _cell_length_c 23.6847859694 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.8576272870 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1063368060 0.0966501435 0.1085935434 S2 -0.0456008000 3 C8_0 C -1.0593242411 -0.0956560215 0.1045264452 C3 0.4517458000 2 C11_0 C -1.0439245814 0.1505753087 0.1601025813 C3 0.0995224000 2 N0_0 N -1.0854166659 -0.2162875701 0.0734025521 N -0.5066723000 2 C9_0 C -0.9929811109 -0.1142434748 0.1406081269 C3 -0.4854364000 2 C1_0 C -1.0563940382 0.3136020097 0.1845400807 C4 -0.1639421000 3 C10_0 C -0.9868137129 0.0264404534 0.1722873922 C3 -0.1193350000 2 C2_0 C -1.1426927426 -0.2180776677 0.0340376581 C3 0.4659746000 2 H0_0 H -1.0622474708 -0.3286845828 0.0812042893 H 0.3325750000 0 C0_0 C -0.9360231922 -0.2538539114 0.1446710756 C2 0.5043514000 1 H1_0 H -1.1440686793 0.3558709337 0.1971599228 H 0.0677642000 0 H2_0 H -1.0005743377 0.3969257905 0.1518024738 H 0.0677642000 0 H3_0 H -1.0335489599 0.3147456888 0.2250366325 H 0.0677642000 0 H8_0 H -0.9421089100 0.0334499071 0.2037656429 H 0.1201610000 0 C3_0 C -1.1681861429 -0.3644346206 0.0113865598 C3 -0.3694294000 2 C7_0 C -1.1788255692 -0.0795074309 0.0132558499 C3 -0.1393062000 2 N2_0 N -0.8859516258 -0.3670099457 0.1484534421 N -0.4826460000 1 N1_0 N -1.1378008350 -0.5139705070 0.0289278397 N 0.6580224000 2 C4_0 C -1.2257300417 -0.3672698850 -0.0295870872 C3 -0.0094750000 2 C6_0 C -1.2369573056 -0.0852618809 -0.0263000912 C3 -0.1201610000 2 H7_0 H -1.1585131531 0.0352998544 0.0268933704 H 0.1201610000 0 O0_0 O -1.1637828987 -0.6369680066 0.0083896999 O1 -0.3770620000 2 O1_0 O -1.0855945649 -0.5188294687 0.0657543852 O1 -0.3770620000 2 C5_0 C -1.2611318600 -0.2294220894 -0.0479985480 C3 -0.1201610000 2 H4_0 H -1.2393260067 -0.4812726098 -0.0466595582 H 0.1201610000 0 H6_0 H -1.2629524299 0.0237285900 -0.0417613549 H 0.1201610000 0 H5_0 H -1.3059241900 -0.2307423221 -0.0795467309 H 0.1201610000 0 N1_1 N -1.3626125554 0.0876928105 0.2180757526 N 0.6580224000 2 O0_1 O -1.4222313714 0.0894182718 0.1849095225 O1 -0.3770620000 2 O1_1 O -1.3334905347 0.2122530031 0.2362106489 O1 -0.3770620000 2 C3_1 C -1.3279355040 -0.0604082773 0.2346613851 C3 -0.3694294000 2 C2_1 C -1.3534989063 -0.2082791838 0.2130120321 C3 0.4659746000 2 C4_1 C -1.2662372473 -0.0543409237 0.2735573550 C3 -0.0094750000 2 N0_1 N -1.4122727035 -0.2129067356 0.1743639854 N -0.5066723000 2 C7_1 C -1.3160856537 -0.3450660954 0.2340459512 C3 -0.1393062000 2 C5_1 C -1.2299675279 -0.1907562236 0.2924626001 C3 -0.1201610000 2 H4_1 H -1.2479106262 0.0598984976 0.2884851179 H 0.1201610000 0 C8_1 C -1.4396596110 -0.3354053667 0.1444527213 C3 0.4517458000 2 H0_1 H -1.4390183529 -0.1017439725 0.1675894325 H 0.3325750000 0 C6_1 C -1.2565972281 -0.3363089196 0.2729159476 C3 -0.1201610000 2 H7_1 H -1.3379011880 -0.4607039392 0.2218572842 H 0.1201610000 0 H5_1 H -1.1825699990 -0.1834165499 0.3226832987 H 0.1201610000 0 S0_1 S -1.3885990272 -0.5259788415 0.1382238611 S2 -0.0456008000 3 C9_1 C -1.5123969789 -0.3199496117 0.1117888792 C3 -0.4854364000 2 H6_1 H -1.2338010296 -0.4454626183 0.2897788338 H 0.1201610000 0 C11_1 C -1.4585652666 -0.5831954793 0.0903939647 C3 0.0995224000 2 C0_1 C -1.5726068697 -0.1814463696 0.1105770313 C2 0.5043514000 1 C10_1 C -1.5210792011 -0.4612691174 0.0811116958 C3 -0.1193350000 2 C1_1 C -1.4471448747 -0.7469925770 0.0665328404 C4 -0.1639421000 3 N2_1 N -1.6241428935 -0.0674919944 0.1096439396 N -0.4826460000 1 H8_1 H -1.5733279064 -0.4708804363 0.0534376261 H 0.1201610000 0 H1_1 H -1.4772730172 -0.7526133714 0.0285274990 H 0.0677642000 0 H2_1 H -1.3584359854 -0.7866816341 0.0504365769 H 0.0677642000 0 H3_1 H -1.4977443032 -0.8305775929 0.1010675211 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_323 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 20.5987115642 _cell_length_b 3.8670516532 _cell_length_c 30.0828289067 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.9650864003 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3230306297 -0.0126356881 0.8066602486 S2 -0.0456008000 3 C8_0 C -0.3031257447 -0.1346377260 0.8576349415 C3 0.4517458000 2 C11_0 C -0.4045212067 -0.1496909052 0.8227760744 C3 0.0995224000 2 N0_0 N -0.2436575181 -0.0942600877 0.8710622511 N -0.5066723000 2 C9_0 C -0.3582165481 -0.2842529787 0.8858287177 C3 -0.4854364000 2 C1_0 C -0.4520051290 -0.1146724537 0.7914009874 C4 -0.1639421000 3 C10_0 C -0.4153050257 -0.2874442207 0.8654313631 C3 -0.1193350000 2 C2_0 C -0.1847580005 0.0451945726 0.8498644237 C3 0.4659746000 2 H0_0 H -0.2411513540 -0.1773426471 0.9035035341 H 0.3325750000 0 C0_0 C -0.3557793730 -0.4225611875 0.9287303525 C2 0.5043514000 1 H1_0 H -0.4335110628 -0.2490170433 0.7593087669 H 0.0677642000 0 H2_0 H -0.4598576313 0.1568577312 0.7831027158 H 0.0677642000 0 H3_0 H -0.4998947408 -0.2262046270 0.8071688329 H 0.0677642000 0 H8_0 H -0.4627835494 -0.3898128517 0.8823127129 H 0.1201610000 0 C3_0 C -0.1302935345 0.0638212463 0.8732254967 C3 -0.3694294000 2 C7_0 C -0.1736624498 0.1753604217 0.8051561304 C3 -0.1393062000 2 N2_0 N -0.3529617798 -0.5424366392 0.9640915263 N -0.4826460000 1 N1_0 N -0.1336699817 -0.0655578708 0.9183422980 N 0.6580224000 2 C4_0 C -0.0694568431 0.2055269882 0.8519626206 C3 -0.0094750000 2 C6_0 C -0.1135092588 0.3184266605 0.7851469745 C3 -0.1201610000 2 H7_0 H -0.2122913660 0.1613664671 0.7851465645 H 0.1201610000 0 O0_0 O -0.0843551427 -0.0373709460 0.9365765896 O1 -0.3770620000 2 O1_0 O -0.1863470471 -0.2096574464 0.9387732660 O1 -0.3770620000 2 C5_0 C -0.0606958797 0.3348089777 0.8084682335 C3 -0.1201610000 2 H4_0 H -0.0295582637 0.2056828854 0.8708929340 H 0.1201610000 0 H6_0 H -0.1077386491 0.4157762876 0.7506328034 H 0.1201610000 0 H5_0 H -0.0132979780 0.4462978286 0.7928903089 H 0.1201610000 0 N2_1 N -0.3519932164 0.3822607072 0.7149544433 N -0.4826460000 1 C0_1 C -0.3552604251 0.2691044851 0.6793044564 C2 0.5043514000 1 C9_1 C -0.3579674559 0.1389112043 0.6360336677 C3 -0.4854364000 2 C8_1 C -0.3031696853 -0.0102829307 0.6074941857 C3 0.4517458000 2 C10_1 C -0.4149682304 0.1504780275 0.6155876868 C3 -0.1193350000 2 S0_1 S -0.3232568635 -0.1228600322 0.5562173684 S2 -0.0456008000 3 N0_1 N -0.2437091364 -0.0549949697 0.6207829643 N -0.5066723000 2 C11_1 C -0.4044832109 0.0186724537 0.5726217770 C3 0.0995224000 2 H8_1 H -0.4621929389 0.2545651045 0.6326623753 H 0.1201610000 0 C2_1 C -0.1850333356 -0.1970330708 0.5994732661 C3 0.4659746000 2 H0_1 H -0.2408024111 0.0289706533 0.6531249860 H 0.3325750000 0 C1_1 C -0.4523386659 -0.0077870377 0.5413768490 C4 -0.1639421000 3 C3_1 C -0.1303631251 -0.2159884994 0.6226459288 C3 -0.3694294000 2 C7_1 C -0.1745352955 -0.3317766507 0.5549994080 C3 -0.1393062000 2 H1_1 H -0.4605983696 -0.2772990514 0.5323827322 H 0.0677642000 0 H2_1 H -0.4999904632 0.1036982510 0.5576578453 H 0.0677642000 0 H3_1 H -0.4341746930 0.1304434186 0.5095612178 H 0.0677642000 0 N1_1 N -0.1336642711 -0.0905995709 0.6679459000 N 0.6580224000 2 C4_1 C -0.0695984594 -0.3573101228 0.6011790714 C3 -0.0094750000 2 C6_1 C -0.1144784311 -0.4750465015 0.5347909608 C3 -0.1201610000 2 H7_1 H -0.2139936963 -0.3250610167 0.5356310056 H 0.1201610000 0 O0_1 O -0.1857314704 0.0600258773 0.6881646070 O1 -0.3770620000 2 O1_1 O -0.0850191337 -0.1296026265 0.6865594787 O1 -0.3770620000 2 C5_1 C -0.0611931334 -0.4872829122 0.5577306533 C3 -0.1201610000 2 H4_1 H -0.0294925486 -0.3570403025 0.6199253991 H 0.1201610000 0 H6_1 H -0.1092792875 -0.5805789292 0.5006947903 H 0.1201610000 0 H5_1 H -0.0139061860 -0.5992013355 0.5419286501 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_324 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.2506600038 _cell_length_b 82.3773865427 _cell_length_c 3.9425219146 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5098061543 0.4198362410 0.5536408902 S2 -0.0456008000 3 C8_0 C 0.2933248493 0.4248251953 0.4031214654 C3 0.4517458000 2 C11_0 C 0.4877357054 0.3996413470 0.4308784443 C3 0.0995224000 2 N0_0 N 0.2063310318 0.4395648959 0.4225897750 N -0.5066723000 2 C9_0 C 0.2091486177 0.4112231419 0.2542953390 C3 -0.4854364000 2 C1_0 C 0.6379773058 0.3876783552 0.4948466033 C4 -0.1639421000 3 C10_0 C 0.3215162724 0.3970534355 0.2758511187 C3 -0.1193350000 2 C2_0 C 0.2581531328 0.4541785372 0.5580805475 C3 0.4659746000 2 H0_0 H 0.0735870476 0.4401672910 0.3240482424 H 0.3325750000 0 C0_0 C 0.0361064080 0.4119242650 0.0935980266 C2 0.5043514000 1 H1_0 H 0.6691926691 0.3865587795 0.7663808362 H 0.0677642000 0 H2_0 H 0.7664295823 0.3913396279 0.3689482327 H 0.0677642000 0 H3_0 H 0.5965807694 0.3757113871 0.3986987900 H 0.0677642000 0 H8_0 H 0.2783055039 0.3853202511 0.1781351675 H 0.1201610000 0 C3_0 C 0.1331844191 0.4676934227 0.5468433153 C3 -0.3694294000 2 C7_0 C 0.4313666835 0.4569011271 0.7124808269 C3 -0.1393062000 2 N2_0 N -0.1063619973 0.4127233742 -0.0458589025 N -0.4826460000 1 N1_0 N -0.0444569556 0.4668286274 0.3875388500 N 0.6580224000 2 C4_0 C 0.1829095940 0.4827597055 0.6868320588 C3 -0.0094750000 2 C6_0 C 0.4772765079 0.4718307387 0.8502904383 C3 -0.1201610000 2 H7_0 H 0.5326383212 0.4471835616 0.7249641900 H 0.1201610000 0 O0_0 O -0.0980374672 0.4535684176 0.2566034340 O1 -0.3770620000 2 O1_0 O -0.1432608045 0.4792303940 0.3763954173 O1 -0.3770620000 2 C5_0 C 0.3526931124 0.4848888615 0.8388104633 C3 -0.1201610000 2 H4_0 H 0.0844127043 0.4926765424 0.6727228090 H 0.1201610000 0 H6_0 H 0.6114754440 0.4732888388 0.9712797846 H 0.1201610000 0 H5_0 H 0.3880365858 0.4966006243 0.9488222637 H 0.1201610000 0 H1_1 H 0.0705904578 0.3751661862 0.6731225817 H 0.0677642000 0 C1_1 C 0.0279972545 0.3631834452 0.5797216855 C4 -0.1639421000 3 C11_1 C 0.1775074496 0.3511457350 0.6436306865 C3 0.0995224000 2 H2_1 H -0.1002013647 0.3596465771 0.7081399903 H 0.0677642000 0 H3_1 H -0.0043254587 0.3642179515 0.3084388018 H 0.0677642000 0 S0_1 S 0.1529062018 0.3309473443 0.5235393026 S2 -0.0456008000 3 C10_1 C 0.3444468735 0.3536277678 0.7966811204 C3 -0.1193350000 2 C8_1 C 0.3690671054 0.3257890961 0.6730918311 C3 0.4517458000 2 C9_1 C 0.4553114862 0.3393617645 0.8189802070 C3 -0.4854364000 2 H8_1 H 0.3893948828 0.3653476906 0.8924124786 H 0.1201610000 0 N0_1 N 0.4527903959 0.3108871603 0.6571403130 N -0.5066723000 2 C0_1 C 0.6286648113 0.3386225771 0.9784430104 C2 0.5043514000 1 C2_1 C 0.3974333661 0.2963364901 0.5232306210 C3 0.4659746000 2 H0_1 H 0.5840903161 0.3100075395 0.7608652286 H 0.3325750000 0 N2_1 N 0.7713639260 0.3378906752 1.1172278542 N -0.4826460000 1 C3_1 C 0.5160201138 0.2824264327 0.5468040941 C3 -0.3694294000 2 C7_1 C 0.2260525266 0.2940385230 0.3590934177 C3 -0.1393062000 2 N1_1 N 0.6910556622 0.2827978037 0.7163182935 N 0.6580224000 2 C4_1 C 0.4624276564 0.2674457336 0.4078818312 C3 -0.0094750000 2 C6_1 C 0.1772936248 0.2792253894 0.2189671913 C3 -0.1201610000 2 H7_1 H 0.1289441820 0.3040427751 0.3376473014 H 0.1201610000 0 O0_1 O 0.7494337722 0.2960332358 0.8410700881 O1 -0.3770620000 2 O1_1 O 0.7829090432 0.2700276872 0.7410659123 O1 -0.3770620000 2 C5_1 C 0.2964864207 0.2658157000 0.2397900071 C3 -0.1201610000 2 H4_1 H 0.5558163917 0.2572393428 0.4378620730 H 0.1201610000 0 H6_1 H 0.0449966876 0.2781375223 0.0893186674 H 0.1201610000 0 H5_1 H 0.2605979913 0.2542683345 0.1228609864 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_325 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.7275640460 _cell_length_b 3.8942127612 _cell_length_c 15.0375893860 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.8589536854 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3905660040 0.5598836002 -0.8633483716 S2 -0.0456008000 3 C8_0 C -0.3810639221 0.4357969188 -0.7474444001 C3 0.4517458000 2 C11_0 C -0.4310668200 0.4128742313 -0.8920382405 C3 0.0995224000 2 N0_0 N -0.3518796150 0.4822900757 -0.6757202476 N -0.5066723000 2 C9_0 C -0.4085058448 0.2781117794 -0.7325011276 C3 -0.4854364000 2 C1_0 C -0.4546049868 0.4497396735 -0.9892099171 C4 -0.1639421000 3 C10_0 C -0.4366331406 0.2685270187 -0.8154906965 C3 -0.1193350000 2 C2_0 C -0.3224522391 0.6289065458 -0.6725570734 C3 0.4659746000 2 H0_0 H -0.3514227374 0.4013132673 -0.6095140573 H 0.3325750000 0 C0_0 C -0.4071292854 0.1434431323 -0.6445003645 C2 0.5043514000 1 H1_0 H -0.4781566831 0.3269720444 -0.9934071843 H 0.0677642000 0 H2_0 H -0.4446629483 0.3280064713 -1.0403018693 H 0.0677642000 0 H3_0 H -0.4594246879 0.7207431526 -1.0091146399 H 0.0677642000 0 H8_0 H -0.4600670759 0.1525027649 -0.8180893148 H 0.1201610000 0 C3_0 C -0.2964620836 0.6612961126 -0.5841944776 C3 -0.3694294000 2 C7_0 C -0.3157454585 0.7539392648 -0.7528515176 C3 -0.1393062000 2 N2_0 N -0.4048501556 0.0306937278 -0.5704065217 N -0.4826460000 1 N1_0 N -0.2994734029 0.5397261111 -0.4973860510 N 0.6580224000 2 C4_0 C -0.2660501396 0.8119157196 -0.5792953085 C3 -0.0094750000 2 C6_0 C -0.2857285261 0.9043182269 -0.7461500892 C3 -0.1201610000 2 H7_0 H -0.3340481988 0.7282459086 -0.8222433075 H 0.1201610000 0 O0_0 O -0.2762034674 0.5893012834 -0.4228759650 O1 -0.3770620000 2 O1_0 O -0.3254263703 0.3815309863 -0.4975280154 O1 -0.3770620000 2 C5_0 C -0.2605446486 0.9346678990 -0.6590025394 C3 -0.1201610000 2 H4_0 H -0.2471953490 0.8241814825 -0.5105078129 H 0.1201610000 0 H6_0 H -0.2818396882 0.9980486867 -0.8100435794 H 0.1201610000 0 H5_0 H -0.2369338759 1.0520780030 -0.6542157669 H 0.1201610000 0 H4_1 H -0.4956374791 0.6647316213 -0.8582892747 H 0.1201610000 0 C4_1 C -0.5144593655 0.6853102823 -0.8242041720 C3 -0.0094750000 2 C3_1 C -0.5446561557 0.8400667682 -0.8752876440 C3 -0.3694294000 2 C5_1 C -0.5091038891 0.5641960421 -0.7342604334 C3 -0.1201610000 2 N1_1 N -0.5472782850 0.9658134219 -0.9670069903 N 0.6580224000 2 C2_1 C -0.5708005132 0.8729278919 -0.8352713494 C3 0.4659746000 2 C6_1 C -0.5342555885 0.5995828615 -0.6934814535 C3 -0.1201610000 2 H5_1 H -0.4856654282 0.4437491042 -0.6954843238 H 0.1201610000 0 O0_1 O -0.5733750847 1.1204070495 -1.0152427938 O1 -0.3770620000 2 O1_1 O -0.5235361503 0.9246927367 -0.9973618409 O1 -0.3770620000 2 N0_1 N -0.6003469297 1.0163044826 -0.8866273941 N -0.5066723000 2 C7_1 C -0.5641615777 0.7508451163 -0.7424030138 C3 -0.1393062000 2 H6_1 H -0.5304620045 0.5086347175 -0.6222810584 H 0.1201610000 0 C8_1 C -0.6298183454 1.0499968331 -0.8692735689 C3 0.4517458000 2 H0_1 H -0.5999664732 1.0965801559 -0.9520676915 H 0.3325750000 0 H7_1 H -0.5824003265 0.7803624362 -0.7065821600 H 0.1201610000 0 S0_1 S -0.6389937581 0.9153915245 -0.7711047983 S2 -0.0456008000 3 C9_1 C -0.6578295098 1.1974935494 -0.9348926597 C3 -0.4854364000 2 C11_1 C -0.6800458863 1.0431614655 -0.8173848354 C3 0.0995224000 2 C0_1 C -0.6568871198 1.3451036769 -1.0194426385 C2 0.5043514000 1 C10_1 C -0.6861490771 1.1875246261 -0.9043265157 C3 -0.1193350000 2 C1_1 C -0.7033834155 0.9909424423 -0.7634726171 C4 -0.1639421000 3 N2_1 N -0.6551886890 1.4730405958 -1.0882908541 N -0.4826460000 1 H8_1 H -0.7102734872 1.2859295450 -0.9456815269 H 0.1201610000 0 H1_1 H -0.7276789596 1.0953957685 -0.8033909458 H 0.0677642000 0 H2_1 H -0.7063907659 0.7168080450 -0.7511710891 H 0.0677642000 0 H3_1 H -0.6942583270 1.1163290324 -0.6944348475 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_326 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.6181127525 _cell_length_b 3.9075120454 _cell_length_c 30.9786853179 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.8864127006 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3148725674 0.7426721659 0.0158443318 S2 -0.0456008000 3 C8_0 C -0.2976228415 0.7529031522 0.0768232655 C3 0.4517458000 2 C11_0 C -0.3937760508 0.9401148857 -0.0063812740 C3 0.0995224000 2 N0_0 N -0.2404570204 0.6357032138 0.1183576847 N -0.5066723000 2 C9_0 C -0.3517560787 0.9077057470 0.0794475641 C3 -0.4854364000 2 C1_0 C -0.4378704884 1.0160167719 -0.0604142541 C4 -0.1639421000 3 C10_0 C -0.4055271494 1.0138727866 0.0318703666 C3 -0.1193350000 2 C2_0 C -0.1833049359 0.4693203730 0.1247232750 C3 0.4659746000 2 H0_0 H -0.2379906909 0.6772964662 0.1523371058 H 0.3325750000 0 C0_0 C -0.3519220492 0.9510341522 0.1245009977 C2 0.5043514000 1 H1_0 H -0.4839444446 1.1509917326 -0.0664196573 H 0.0677642000 0 H2_0 H -0.4534302426 0.7815612013 -0.0829488617 H 0.0677642000 0 H3_0 H -0.4111749184 1.1768174878 -0.0744156388 H 0.0677642000 0 H8_0 H -0.4507509250 1.1475982646 0.0267725636 H 0.1201610000 0 C3_0 C -0.1300279880 0.3817889370 0.1739263970 C3 -0.3694294000 2 C7_0 C -0.1731646988 0.3750739751 0.0848394343 C3 -0.1393062000 2 N2_0 N -0.3516380498 0.9851511252 0.1621779856 N -0.4826460000 1 N1_0 N -0.1331624324 0.4633516744 0.2178992327 N 0.6580224000 2 C4_0 C -0.0708159871 0.2133214885 0.1812149700 C3 -0.0094750000 2 C6_0 C -0.1145475968 0.2082320859 0.0928472975 C3 -0.1201610000 2 H7_0 H -0.2118567018 0.4324583453 0.0466984079 H 0.1201610000 0 O0_0 O -0.0849918833 0.3780640711 0.2594177307 O1 -0.3770620000 2 O1_0 O -0.1845927132 0.6223028963 0.2138840425 O1 -0.3770620000 2 C5_0 C -0.0626758884 0.1272763086 0.1413007883 C3 -0.1201610000 2 H4_0 H -0.0316815661 0.1528631146 0.2190911763 H 0.1201610000 0 H6_0 H -0.1093368929 0.1386551284 0.0608089095 H 0.1201610000 0 H5_0 H -0.0163708992 -0.0022764040 0.1478150646 H 0.1201610000 0 N2_1 N -0.3444527752 0.5127670261 -0.0972763785 N -0.4826460000 1 C0_1 C -0.3497925433 0.3828370715 -0.1331632597 C2 0.5043514000 1 C9_1 C -0.3551613618 0.2331915951 -0.1762924249 C3 -0.4854364000 2 C8_1 C -0.2999767107 0.0735032380 -0.1769463600 C3 0.4517458000 2 C10_1 C -0.4153828010 0.2332616017 -0.2241451565 C3 -0.1193350000 2 S0_1 S -0.3234324653 -0.0618290563 -0.2364084977 S2 -0.0456008000 3 N0_1 N -0.2380653314 0.0267740365 -0.1347688687 N -0.5066723000 2 C11_1 C -0.4065988212 0.0826060098 -0.2604310643 C3 0.0995224000 2 H8_1 H -0.4632639113 0.3472548572 -0.2312430611 H 0.1201610000 0 C2_1 C -0.1790826984 -0.1244132070 -0.1275794169 C3 0.4659746000 2 H0_1 H -0.2343471916 0.0976618985 -0.1012481725 H 0.3325750000 0 C1_1 C -0.4573296090 0.0375776236 -0.3142758835 C4 -0.1639421000 3 C3_1 C -0.1236477403 -0.1819820675 -0.0780654044 C3 -0.3694294000 2 C7_1 C -0.1692734635 -0.2305339870 -0.1671562905 C3 -0.1393062000 2 H1_1 H -0.5053021684 0.1653020244 -0.3231057011 H 0.0677642000 0 H2_1 H -0.4682418874 -0.2338884302 -0.3244160614 H 0.0677642000 0 H3_1 H -0.4382938967 0.1482208483 -0.3376342075 H 0.0677642000 0 N1_1 N -0.1260920474 -0.0824845845 -0.0344062635 N 0.6580224000 2 C4_1 C -0.0633024488 -0.3396019744 -0.0702762351 C3 -0.0094750000 2 C6_1 C -0.1097121592 -0.3899219283 -0.1585701127 C3 -0.1201610000 2 H7_1 H -0.2080253228 -0.1806212037 -0.2055385143 H 0.1201610000 0 O0_1 O -0.0779689050 -0.1616852728 0.0074930538 O1 -0.3770620000 2 O1_1 O -0.1768699297 0.0861206653 -0.0390807211 O1 -0.3770620000 2 C5_1 C -0.0562225590 -0.4470921368 -0.1098805240 C3 -0.1201610000 2 H4_1 H -0.0219782854 -0.3711905801 -0.0323121462 H 0.1201610000 0 H6_1 H -0.1047762791 -0.4676796637 -0.1904008142 H 0.1201610000 0 H5_1 H -0.0092036766 -0.5712115218 -0.1028669712 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_327 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9299317852 _cell_length_b 7.2439080616 _cell_length_c 82.5372530155 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.9243220283 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1574944467 0.4450873396 -0.0805136758 S2 -0.0456008000 3 C8_0 C -0.0077369879 0.2284344409 -0.0755985521 C3 0.4517458000 2 C11_0 C -0.0252694144 0.4241217362 -0.1006453903 C3 0.0995224000 2 N0_0 N -0.0302435522 0.1418786460 -0.0608525785 N -0.5066723000 2 C9_0 C 0.1472301743 0.1448692297 -0.0892035271 C3 -0.4854364000 2 C1_0 C -0.0894435911 0.5742038545 -0.1125455726 C4 -0.1639421000 3 C10_0 C 0.1326203006 0.2582619003 -0.1033093351 C3 -0.1193350000 2 C2_0 C -0.1667440677 0.1952623266 -0.0461975081 C3 0.4659746000 2 H0_0 H 0.0721902638 0.0099899736 -0.0601967915 H 0.3325750000 0 C0_0 C 0.3084566219 -0.0282361920 -0.0884705195 C2 0.5043514000 1 H1_0 H -0.3625258240 0.5914708178 -0.1147018159 H 0.0677642000 0 H2_0 H 0.0389430158 0.5417014435 -0.1241275105 H 0.0677642000 0 H3_0 H 0.0058030840 0.7073635264 -0.1082208193 H 0.0677642000 0 H8_0 H 0.2400145954 0.2177991276 -0.1150174951 H 0.1201610000 0 C3_0 C -0.1489034103 0.0735432650 -0.0325152427 C3 -0.3694294000 2 C7_0 C -0.3282662799 0.3673223285 -0.0435652857 C3 -0.1393062000 2 N2_0 N 0.4473150215 -0.1709518886 -0.0875730359 N -0.4826460000 1 N1_0 N 0.0144914116 -0.1034204651 -0.0332588943 N 0.6580224000 2 C4_0 C -0.2856514823 0.1262535811 -0.0173634355 C3 -0.0094750000 2 C6_0 C -0.4650224111 0.4154632664 -0.0285672918 C3 -0.1201610000 2 H7_0 H -0.3486201492 0.4659287110 -0.0534310343 H 0.1201610000 0 O0_0 O 0.1439860976 -0.1592988658 -0.0465749313 O1 -0.3770620000 2 O1_0 O 0.0300661212 -0.1991262617 -0.0207199395 O1 -0.3770620000 2 C5_0 C -0.4444826207 0.2947646665 -0.0152897840 C3 -0.1201610000 2 H4_0 H -0.2595176758 0.0303674188 -0.0073518346 H 0.1201610000 0 H6_0 H -0.5921226383 0.5485710677 -0.0272383469 H 0.1201610000 0 H5_0 H -0.5529850071 0.3319084479 -0.0035017023 H 0.1201610000 0 H8_1 H -0.2529948533 0.2737592282 -0.1339469130 H 0.1201610000 0 C10_1 C -0.3503628606 0.2326513405 -0.1456538961 C3 -0.1193350000 2 C9_1 C -0.3238967081 0.3453533135 -0.1598001142 C3 -0.4854364000 2 C11_1 C -0.5055041171 0.0665269930 -0.1482798011 C3 0.0995224000 2 C0_1 C -0.1625916190 0.5185984682 -0.1605575346 C2 0.5043514000 1 C8_1 C -0.4666821664 0.2609451543 -0.1734020538 C3 0.4517458000 2 S0_1 S -0.6205555543 0.0445277016 -0.1684198326 S2 -0.0456008000 3 C1_1 C -0.5789843951 -0.0832146694 -0.1363449688 C4 -0.1639421000 3 N2_1 N -0.0235181963 0.6614504752 -0.1614624101 N -0.4826460000 1 N0_1 N -0.4753788531 0.3464925917 -0.1881980705 N -0.5066723000 2 H1_1 H -0.4804862255 -0.2165043024 -0.1406479640 H 0.0677642000 0 H2_1 H -0.4594552253 -0.0504199543 -0.1247754808 H 0.0677642000 0 H3_1 H -0.8537403818 -0.1003692532 -0.1341754919 H 0.0677642000 0 C2_1 C -0.5970818084 0.2918457152 -0.2028748759 C3 0.4659746000 2 H0_1 H -0.3715566373 0.4781581392 -0.1889003624 H 0.3325750000 0 C3_1 C -0.5674783588 0.4128196278 -0.2166141594 C3 -0.3694294000 2 C7_1 C -0.7543795534 0.1191194841 -0.2054544002 C3 -0.1393062000 2 N1_1 N -0.4114305512 0.5915423243 -0.2157860191 N 0.6580224000 2 C4_1 C -0.6851097344 0.3577039750 -0.2318546032 C3 -0.0094750000 2 C6_1 C -0.8727041122 0.0686433884 -0.2205126623 C3 -0.1201610000 2 H7_1 H -0.7848363914 0.0216432485 -0.1955170165 H 0.1201610000 0 O0_1 O -0.3957912420 0.6896024508 -0.2282001529 O1 -0.3770620000 2 O1_1 O -0.2891688877 0.6468212108 -0.2025197683 O1 -0.3770620000 2 C5_1 C -0.8372548332 0.1876791033 -0.2338786525 C3 -0.1201610000 2 H4_1 H -0.6491888457 0.4524289833 -0.2419624987 H 0.1201610000 0 H6_1 H -0.9959915653 -0.0651717024 -0.2218467372 H 0.1201610000 0 H5_1 H -0.9253763919 0.1474754051 -0.2457877076 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_328 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9506432793 _cell_length_b 8.9349300745 _cell_length_c 38.5433214897 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.7026299192 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1418985803 0.4924472511 -0.4678477276 S2 -0.0456008000 3 C8_0 C -0.2519491714 0.5562802472 -0.4776880590 C3 0.4517458000 2 C11_0 C -0.1525301228 0.5865284239 -0.4281493590 C3 0.0995224000 2 N0_0 N -0.2952788746 0.5241928239 -0.5068348248 N -0.5066723000 2 C9_0 C -0.2947756131 0.6500970783 -0.4508030525 C3 -0.4854364000 2 C1_0 C -0.0763515402 0.5703273813 -0.4044481919 C4 -0.1639421000 3 C10_0 C -0.2371992348 0.6656473927 -0.4229098941 C3 -0.1193350000 2 C2_0 C -0.2673595661 0.4361579686 -0.5354399867 C3 0.4659746000 2 H0_0 H -0.3619130281 0.5734762486 -0.5083901798 H 0.3325750000 0 C0_0 C -0.3842123524 0.7213966508 -0.4520899529 C2 0.5043514000 1 H1_0 H -0.0103696821 0.5203291099 -0.4181055594 H 0.0677642000 0 H2_0 H -0.1024662522 0.4983665322 -0.3820356151 H 0.0677642000 0 H3_0 H -0.0580334269 0.6802097285 -0.3943144675 H 0.0677642000 0 H8_0 H -0.2594966747 0.7325607194 -0.3996952356 H 0.1201610000 0 C3_0 C -0.3249602371 0.4311387832 -0.5637558483 C3 -0.3694294000 2 C7_0 C -0.1826094396 0.3474933735 -0.5391409370 C3 -0.1393062000 2 N2_0 N -0.4583458954 0.7813357663 -0.4535207536 N -0.4826460000 1 N1_0 N -0.4110459200 0.5183423457 -0.5640949359 N 0.6580224000 2 C4_0 C -0.2982110655 0.3393586693 -0.5929989581 C3 -0.0094750000 2 C6_0 C -0.1573967838 0.2585126348 -0.5683031891 C3 -0.1201610000 2 H7_0 H -0.1359585090 0.3465005792 -0.5185904928 H 0.1201610000 0 O0_0 O -0.4500028766 0.5247675868 -0.5915355848 O1 -0.3770620000 2 O1_0 O -0.4458950423 0.5882763587 -0.5367934349 O1 -0.3770620000 2 C5_0 C -0.2153124255 0.2534850687 -0.5955568897 C3 -0.1201610000 2 H4_0 H -0.3460564911 0.3359192693 -0.6131406111 H 0.1201610000 0 H6_0 H -0.0921070139 0.1905119810 -0.5695887297 H 0.1201610000 0 H5_0 H -0.1970566681 0.1814800573 -0.6182239372 H 0.1201610000 0 H5_1 H 0.0274880749 0.2437970627 -0.3835576331 H 0.1201610000 0 C5_1 C 0.0494113731 0.2390617384 -0.3574662335 C3 -0.1201610000 2 C4_1 C 0.0599625879 0.3688740185 -0.3388727698 C3 -0.0094750000 2 C6_1 C 0.0675171934 0.1007472429 -0.3422357250 C3 -0.1201610000 2 C3_1 C 0.0860456678 0.3635408598 -0.3048425928 C3 -0.3694294000 2 H4_1 H 0.0481130094 0.4784362721 -0.3498328706 H 0.1201610000 0 C7_1 C 0.0941624538 0.0927675518 -0.3089078139 C3 -0.1393062000 2 H6_1 H 0.0605749359 -0.0022654785 -0.3568350130 H 0.1201610000 0 N1_1 N 0.0952235086 0.5048471289 -0.2877840361 N 0.6580224000 2 C2_1 C 0.1031064730 0.2228475541 -0.2886827340 C3 0.4659746000 2 H7_1 H 0.1105045532 -0.0164380434 -0.2987396554 H 0.1201610000 0 O0_1 O 0.0843041466 0.6230683331 -0.3038758356 O1 -0.3770620000 2 O1_1 O 0.1147464294 0.5065669313 -0.2565024313 O1 -0.3770620000 2 N0_1 N 0.1280351507 0.2192173780 -0.2553980371 N -0.5066723000 2 C8_1 C 0.1432895356 0.1027903034 -0.2335108923 C3 0.4517458000 2 H0_1 H 0.1330760090 0.3265401530 -0.2455367844 H 0.3325750000 0 S0_1 S 0.1252134494 -0.0856325480 -0.2407473337 S2 -0.0456008000 3 C9_1 C 0.1718325365 0.1236138226 -0.2002221851 C3 -0.4854364000 2 C11_1 C 0.1537454185 -0.1365965624 -0.1998151142 C3 0.0995224000 2 C0_1 C 0.1910666042 0.2633091079 -0.1857240211 C2 0.5043514000 1 C10_1 C 0.1771519303 -0.0135334573 -0.1815753681 C3 -0.1193350000 2 C1_1 C 0.1497577648 -0.2956865112 -0.1884528528 C4 -0.1639421000 3 N2_1 N 0.2067997440 0.3764407154 -0.1721604439 N -0.4826460000 1 H8_1 H 0.1973797892 -0.0193876201 -0.1552727405 H 0.1201610000 0 H1_1 H 0.1841513997 -0.3082742899 -0.1646078888 H 0.0677642000 0 H2_1 H 0.0747428418 -0.3355109898 -0.1831393836 H 0.0677642000 0 H3_1 H 0.1866312468 -0.3704290397 -0.2083522606 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_329 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 16.8397166888 _cell_length_b 8.2139288377 _cell_length_c 17.6425648326 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5923268432 0.5405844697 0.1873835136 S2 -0.0456008000 3 C8_0 C -0.6841787096 0.4873730198 0.1517303490 C3 0.4517458000 2 C11_0 C -0.6323196836 0.6511608823 0.2620705523 C3 0.0995224000 2 N0_0 N -0.6991815575 0.3926465273 0.0893955119 N -0.5066723000 2 C9_0 C -0.7441851841 0.5544553051 0.1974728112 C3 -0.4854364000 2 C1_0 C -0.5779002045 0.7405584627 0.3140002581 C4 -0.1639421000 3 C10_0 C -0.7135148641 0.6461878205 0.2599347208 C3 -0.1193350000 2 C2_0 C -0.6494284562 0.3182016391 0.0384931816 C3 0.4659746000 2 H0_0 H -0.7581597594 0.3661986454 0.0776790448 H 0.3325750000 0 C0_0 C -0.8256564011 0.5340498053 0.1821445108 C2 0.5043514000 1 H1_0 H -0.5528486244 0.8473535428 0.2849244362 H 0.0677642000 0 H2_0 H -0.5279102866 0.6648235869 0.3328481510 H 0.0677642000 0 H3_0 H -0.6108074546 0.7844130674 0.3635929050 H 0.0677642000 0 H8_0 H -0.7512778233 0.7076587467 0.3009860802 H 0.1201610000 0 C3_0 C -0.6810428839 0.2130125961 -0.0189726692 C3 -0.3694294000 2 C7_0 C -0.5661825602 0.3375407974 0.0394234998 C3 -0.1393062000 2 N2_0 N -0.8933344279 0.5184570189 0.1685438317 N -0.4826460000 1 N1_0 N -0.7641831238 0.1834406041 -0.0273077337 N 0.6580224000 2 C4_0 C -0.6306278447 0.1328177010 -0.0704837263 C3 -0.0094750000 2 C6_0 C -0.5175484833 0.2574014479 -0.0115558015 C3 -0.1201610000 2 H7_0 H -0.5388200827 0.4181085923 0.0806279548 H 0.1201610000 0 O0_0 O -0.8132205435 0.2586074982 0.0149492643 O1 -0.3770620000 2 O1_0 O -0.7877634883 0.0842010208 -0.0760306729 O1 -0.3770620000 2 C5_0 C -0.5493975356 0.1537639047 -0.0672001064 C3 -0.1201610000 2 H4_0 H -0.6579786934 0.0542662682 -0.1127119451 H 0.1201610000 0 H6_0 H -0.4534321753 0.2749769880 -0.0081410165 H 0.1201610000 0 H5_0 H -0.5101367030 0.0914415677 -0.1067691308 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_330 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3135354595 _cell_length_b 3.8903515263 _cell_length_c 82.4688011246 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6556130168 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2993624581 0.3534654814 0.2061836397 S2 -0.0456008000 3 C8_0 C -0.5149112398 0.2051921717 0.2013665815 C3 0.4517458000 2 C11_0 C -0.3204801256 0.2253945770 0.2263039110 C3 0.0995224000 2 N0_0 N -0.6020864926 0.2280939804 0.1867492502 N -0.5066723000 2 C9_0 C -0.5980600214 0.0529563654 0.2149810740 C3 -0.4854364000 2 C1_0 C -0.1714246974 0.2911353009 0.2381411467 C4 -0.1639421000 3 C10_0 C -0.4855700932 0.0695983323 0.2290314745 C3 -0.1193350000 2 C2_0 C -0.5506176812 0.3634160370 0.1720907105 C3 0.4659746000 2 H0_0 H -0.7343628107 0.1314086429 0.1862978402 H 0.3325750000 0 C0_0 C -0.7704382029 -0.1067999999 0.2142809544 C2 0.5043514000 1 H1_0 H -0.1527440954 0.5673592689 0.2403172330 H 0.0677642000 0 H2_0 H -0.0401448024 0.1907182253 0.2337283385 H 0.0677642000 0 H3_0 H -0.2043478390 0.1663804486 0.2497392185 H 0.0677642000 0 H8_0 H -0.5260132332 -0.0351108156 0.2407406039 H 0.1201610000 0 C3_0 C -0.6753768371 0.3545708716 0.1587130993 C3 -0.3694294000 2 C7_0 C -0.3778466385 0.5148624850 0.1691791909 C3 -0.1393062000 2 N2_0 N -0.9125691786 -0.2443809456 0.2133609638 N -0.4826460000 1 N1_0 N -0.8525326577 0.1971909213 0.1597855681 N 0.6580224000 2 C4_0 C -0.6258490151 0.4943002165 0.1435943831 C3 -0.0094750000 2 C6_0 C -0.3321085980 0.6524699361 0.1542088352 C3 -0.1201610000 2 H7_0 H -0.2766656648 0.5249169254 0.1787738442 H 0.1201610000 0 O0_0 O -0.9056514755 0.0662968362 0.1730973575 O1 -0.3770620000 2 O1_0 O -0.9511658365 0.1876273498 0.1475054078 O1 -0.3770620000 2 C5_0 C -0.4563863527 0.6437045325 0.1412842422 C3 -0.1201610000 2 H4_0 H -0.7243704869 0.4818177918 0.1337961140 H 0.1201610000 0 H6_0 H -0.1980228050 0.7707045065 0.1526245085 H 0.1201610000 0 H5_0 H -0.4215461665 0.7538740673 0.1295349228 H 0.1201610000 0 H5_1 H -0.2009933421 0.2265905610 0.1228799453 H 0.1201610000 0 C5_1 C -0.1404646841 0.2026853102 0.1108423280 C3 -0.1201610000 2 C4_1 C 0.0330984077 0.0677214408 0.1091093310 C3 -0.0094750000 2 C6_1 C -0.2353264367 0.3144805036 0.0970385980 C3 -0.1201610000 2 C3_1 C 0.1156806920 0.0438551981 0.0937247428 C3 -0.3694294000 2 H4_1 H 0.1097987791 -0.0191128893 0.1195795725 H 0.1201610000 0 C7_1 C -0.1564356401 0.2918523987 0.0817805699 C3 -0.1393062000 2 H6_1 H -0.3709769832 0.4283106890 0.0982446015 H 0.1201610000 0 N1_1 N 0.2952474194 -0.1045601513 0.0929564040 N 0.6580224000 2 C2_1 C 0.0214363750 0.1578575363 0.0795513882 C3 0.4659746000 2 H7_1 H -0.2312685200 0.3870540837 0.0713265991 H 0.1201610000 0 O0_1 O 0.3597570714 -0.2424975705 0.1053381209 O1 -0.3770620000 2 O1_1 O 0.3840050013 -0.0964826083 0.0797446088 O1 -0.3770620000 2 N0_1 N 0.1029519249 0.1414062851 0.0645265069 N -0.5066723000 2 C8_1 C 0.0231449409 0.1731122860 0.0495161716 C3 0.4517458000 2 H0_1 H 0.2394109520 0.0750094174 0.0650560938 H 0.3325750000 0 S0_1 S -0.1920884904 0.0226535354 0.0445196913 S2 -0.0456008000 3 C9_1 C 0.1142600710 0.2964216105 0.0357709597 C3 -0.4854364000 2 C11_1 C -0.1611427712 0.1195362857 0.0241269487 C3 0.0995224000 2 C0_1 C 0.2874928271 0.4541905483 0.0364330831 C2 0.5043514000 1 C10_1 C 0.0078885796 0.2601731789 0.0214031284 C3 -0.1193350000 2 C1_1 C -0.3088534582 0.0571073234 0.0121042762 C4 -0.1639421000 3 N2_1 N 0.4291112009 0.5941522023 0.0369947692 N -0.4826460000 1 H8_1 H 0.0558314806 0.3410057694 0.0095023476 H 0.1201610000 0 H1_1 H -0.3443282037 -0.2165398030 0.0113095659 H 0.0677642000 0 H2_1 H -0.2643996777 0.1454432487 0.0000683634 H 0.0677642000 0 H3_1 H -0.4345701757 0.1940715127 0.0155137270 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_331 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2753112394 _cell_length_b 3.9200867137 _cell_length_c 82.5694277158 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.0279762772 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0458816786 0.3312699073 0.6696531287 S2 -0.0456008000 3 C8_0 C -0.2590627354 0.4794177801 0.6746930856 C3 0.4517458000 2 C11_0 C -0.0816345925 0.4518587301 0.6494596795 C3 0.0995224000 2 N0_0 N -0.3357353421 0.4612035320 0.6894710584 N -0.5066723000 2 C9_0 C -0.3525391775 0.6258271078 0.6610978016 C3 -0.4854364000 2 C1_0 C 0.0608962294 0.3885108330 0.6374991815 C4 -0.1639421000 3 C10_0 C -0.2497523502 0.6044378605 0.6468971636 C3 -0.1193350000 2 C2_0 C -0.2738816000 0.3286274114 0.7040817698 C3 0.4659746000 2 H0_0 H -0.4677537426 0.5593787737 0.6901100076 H 0.3325750000 0 C0_0 C -0.5252806491 0.7848422549 0.6618224561 C2 0.5043514000 1 H1_0 H 0.0118542911 0.4836994034 0.6255336066 H 0.0677642000 0 H2_0 H 0.0923355124 0.1157181272 0.6364304300 H 0.0677642000 0 H3_0 H 0.1906759601 0.5172145509 0.6411086745 H 0.0677642000 0 H8_0 H -0.3008851873 0.7005661768 0.6351627370 H 0.1201610000 0 C3_0 C -0.3892049083 0.3419984175 0.7176599832 C3 -0.3694294000 2 C7_0 C -0.0990951733 0.1752475666 0.7067695048 C3 -0.1393062000 2 N2_0 N -0.6672738599 0.9232098031 0.6626480439 N -0.4826460000 1 N1_0 N -0.5671695812 0.5006551824 0.7168280812 N 0.6580224000 2 C4_0 C -0.3290124384 0.2051208314 0.7327497976 C3 -0.0094750000 2 C6_0 C -0.0427905912 0.0406157759 0.7217214998 C3 -0.1201610000 2 H7_0 H -0.0048210453 0.1609362618 0.6970037984 H 0.1201610000 0 O0_0 O -0.6301263104 0.6280687546 0.7035401500 O1 -0.3770620000 2 O1_0 O -0.6568683909 0.5147901416 0.7292798811 O1 -0.3770620000 2 C5_0 C -0.1579858494 0.0541848327 0.7348492009 C3 -0.1201610000 2 H4_0 H -0.4204610903 0.2207329386 0.7427128957 H 0.1201610000 0 H6_0 H 0.0923054334 -0.0794103446 0.7231480440 H 0.1201610000 0 H5_0 H -0.1145335012 -0.0534599260 0.7465863840 H 0.1201610000 0 H1_1 H -0.5160204996 0.2074009335 0.6251645881 H 0.0677642000 0 C1_1 C -0.5659939883 0.3026368082 0.6132272504 C4 -0.1639421000 3 C11_1 C -0.4238243037 0.2434827818 0.6011850809 C3 0.0995224000 2 H2_1 H -0.5989466043 0.5747126750 0.6143662412 H 0.0677642000 0 H3_1 H -0.6951685537 0.1716023447 0.6096316395 H 0.0677642000 0 S0_1 S -0.4617192848 0.3684372239 0.5810889913 S2 -0.0456008000 3 C10_1 C -0.2551804316 0.0919498772 0.6035394208 C3 -0.1193350000 2 C8_1 C -0.2488158018 0.2237934664 0.5757863670 C3 0.4517458000 2 C9_1 C -0.1536676427 0.0751097489 0.5892393222 C3 -0.4854364000 2 H8_1 H -0.2026087667 -0.0069330012 0.6151775053 H 0.1201610000 0 N0_1 N -0.1747001289 0.2472453161 0.5609066752 N -0.5066723000 2 C0_1 C 0.0192200984 -0.0828385004 0.5883962142 C2 0.5043514000 1 C2_1 C -0.2402272600 0.3841517348 0.5464934589 C3 0.4659746000 2 H0_1 H -0.0430491446 0.1497538980 0.5599631579 H 0.3325750000 0 N2_1 N 0.1612506512 -0.2212406331 0.5876065303 N -0.4826460000 1 C3_1 C -0.1290880737 0.3754048421 0.5326348562 C3 -0.3694294000 2 C7_1 C -0.4155825587 0.5378245842 0.5442949729 C3 -0.1393062000 2 N1_1 N 0.0486015652 0.2154134923 0.5328967907 N 0.6580224000 2 C4_1 C -0.1936455857 0.5181793250 0.5178037040 C3 -0.0094750000 2 C6_1 C -0.4762182858 0.6783390781 0.5295867342 C3 -0.1201610000 2 H7_1 H -0.5071412308 0.5480826726 0.5542669989 H 0.1201610000 0 O0_1 O 0.1150041936 0.0837671885 0.5459763400 O1 -0.3770620000 2 O1_1 O 0.1342278873 0.2041460308 0.5202140477 O1 -0.3770620000 2 C5_1 C -0.3645925346 0.6707629622 0.5162213899 C3 -0.1201610000 2 H4_1 H -0.1061969826 0.5057941715 0.5075741304 H 0.1201610000 0 H6_1 H -0.6116587270 0.7977905336 0.5285475814 H 0.1201610000 0 H5_1 H -0.4109567640 0.7812627593 0.5046327967 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_332 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.8258564734 _cell_length_b 3.8868289401 _cell_length_c 31.3871520179 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.9228804281 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8158272451 0.2950301123 0.4040265496 S2 -0.0456008000 3 C8_0 C -0.7973358190 0.2840251239 0.3479627049 C3 0.4517458000 2 C11_0 C -0.8961605662 0.1063724762 0.4065350058 C3 0.0995224000 2 N0_0 N -0.7391535207 0.3998930888 0.3209264611 N -0.5066723000 2 C9_0 C -0.8517670153 0.1329506408 0.3319274683 C3 -0.4854364000 2 C1_0 C -0.9426840196 0.0351114247 0.4488931336 C4 -0.1639421000 3 C10_0 C -0.9073000380 0.0349852203 0.3657667393 C3 -0.1193350000 2 C2_0 C -0.6814873926 0.5643383545 0.3286616306 C3 0.4659746000 2 H0_0 H -0.7367517031 0.3652044355 0.2878150514 H 0.3325750000 0 C0_0 C -0.8502364785 0.0912943815 0.2872106118 C2 0.5043514000 1 H1_0 H -0.9899789401 -0.0870852423 0.4429586021 H 0.0677642000 0 H2_0 H -0.9568482394 0.2713983187 0.4676607754 H 0.0677642000 0 H3_0 H -0.9181981134 -0.1360335691 0.4693016227 H 0.0677642000 0 H8_0 H -0.9539340016 -0.0871258866 0.3597575966 H 0.1201610000 0 C3_0 C -0.6280358288 0.6593484136 0.2929035875 C3 -0.3694294000 2 C7_0 C -0.6711481004 0.6498953926 0.3706969707 C3 -0.1393062000 2 N2_0 N -0.8476612981 0.0608860383 0.2497889843 N -0.4826460000 1 N1_0 N -0.6321319593 0.5929450051 0.2485087999 N 0.6580224000 2 C4_0 C -0.5680898102 0.8233211794 0.3002098108 C3 -0.0094750000 2 C6_0 C -0.6118367654 0.8130189951 0.3771189166 C3 -0.1201610000 2 H7_0 H -0.7101733404 0.5876199969 0.3989960813 H 0.1201610000 0 O0_0 O -0.6837813083 0.4338984327 0.2399142937 O1 -0.3770620000 2 O1_0 O -0.5845875703 0.6917629273 0.2191012919 O1 -0.3770620000 2 C5_0 C -0.5595192211 0.8986866059 0.3417941479 C3 -0.1201610000 2 H4_0 H -0.5287691896 0.8899748343 0.2722841956 H 0.1201610000 0 H6_0 H -0.6063945525 0.8755844315 0.4101688102 H 0.1201610000 0 H5_0 H -0.5125622877 1.0245966866 0.3466363131 H 0.1201610000 0 N2_1 N -0.8461998134 0.4788112090 0.5047139785 N -0.4826460000 1 C0_1 C -0.8511236721 0.5829677752 0.5402190391 C2 0.5043514000 1 C9_1 C -0.8568840013 0.7011190128 0.5831257018 C3 -0.4854364000 2 C8_1 C -0.8028136051 0.8608731879 0.5987428592 C3 0.4517458000 2 C10_1 C -0.9172505338 0.6642977375 0.6159469919 C3 -0.1193350000 2 S0_1 S -0.8277684135 0.9524871969 0.6533149100 S2 -0.0456008000 3 N0_1 N -0.7406409982 0.9335112554 0.5727360017 N -0.5066723000 2 C11_1 C -0.9098182144 0.7880656213 0.6555769150 C3 0.0995224000 2 H8_1 H -0.9643448565 0.5469710595 0.6099133926 H 0.1201610000 0 C2_1 C -0.6827192307 1.0912260395 0.5813627648 C3 0.4659746000 2 H0_1 H -0.7351380807 0.8742358108 0.5399777222 H 0.3325750000 0 C1_1 C -0.9605860804 0.7923279242 0.6972963167 C4 -0.1639421000 3 C3_1 C -0.6259884323 1.1636469924 0.5466177604 C3 -0.3694294000 2 C7_1 C -0.6750513370 1.1886086521 0.6235377744 C3 -0.1393062000 2 H1_1 H -0.9758398722 1.0557808309 0.7077035740 H 0.0677642000 0 H2_1 H -0.9387232380 0.6733741910 0.7233481309 H 0.0677642000 0 H3_1 H -1.0070460418 0.6506546139 0.6937344153 H 0.0677642000 0 N1_1 N -0.6262206353 1.0746826953 0.5022711976 N 0.6580224000 2 C4_1 C -0.5664381432 1.3250640814 0.5549431752 C3 -0.0094750000 2 C6_1 C -0.6161203641 1.3500849061 0.6309310881 C3 -0.1201610000 2 H7_1 H -0.7151759764 1.1320826524 0.6514484974 H 0.1201610000 0 O0_1 O -0.6763595955 0.9056842147 0.4931414229 O1 -0.3770620000 2 O1_1 O -0.5768498917 1.1625582208 0.4734258907 O1 -0.3770620000 2 C5_1 C -0.5612828237 1.4204425099 0.5965437470 C3 -0.1201610000 2 H4_1 H -0.5242326904 1.3699833243 0.5279288620 H 0.1201610000 0 H6_1 H -0.6126941389 1.4204404850 0.6640537659 H 0.1201610000 0 H5_1 H -0.5148294094 1.5468155819 0.6022013874 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_333 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9478578040 _cell_length_b 4.0471575904 _cell_length_c 24.7326790406 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.6550815621 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0183957222 0.4449406990 0.0737990765 S2 -0.0456008000 3 C8_0 C 0.1030746418 0.6441423897 0.1131101308 C3 0.4517458000 2 C11_0 C -0.0895236644 0.4611622215 0.1268315458 C3 0.0995224000 2 N0_0 N 0.1884248730 0.7288490177 0.0871714322 N -0.5066723000 2 C9_0 C 0.0893552685 0.7156995340 0.1663719235 C3 -0.4854364000 2 C1_0 C -0.2100519949 0.3357031384 0.1181324056 C4 -0.1639421000 3 C10_0 C -0.0203623194 0.6072161375 0.1733652384 C3 -0.1193350000 2 C2_0 C 0.3057117758 0.7590956019 0.1093591013 C3 0.4659746000 2 H0_0 H 0.1642555857 0.8083675696 0.0461848427 H 0.3325750000 0 C0_0 C 0.1677990326 0.8998937853 0.2074474435 C2 0.5043514000 1 H1_0 H -0.2168245926 0.0749776052 0.1054553006 H 0.0677642000 0 H2_0 H -0.2706448938 0.4752646574 0.0850499120 H 0.0677642000 0 H3_0 H -0.2369922614 0.3610821052 0.1571644068 H 0.0677642000 0 H8_0 H -0.0480743553 0.6474279795 0.2115103940 H 0.1201610000 0 C3_0 C 0.3759964639 0.9281592993 0.0790934844 C3 -0.3694294000 2 C7_0 C 0.3623241203 0.6201524885 0.1614387716 C3 -0.1393062000 2 N2_0 N 0.2303787187 1.0568714197 0.2420753912 N -0.4826460000 1 N1_0 N 0.3281552835 1.0796209145 0.0258193011 N 0.6580224000 2 C4_0 C 0.4959404543 0.9594948897 0.1013344114 C3 -0.0094750000 2 C6_0 C 0.4806389105 0.6533849984 0.1824557134 C3 -0.1201610000 2 H7_0 H 0.3122969911 0.4784166705 0.1845457450 H 0.1201610000 0 O0_0 O 0.2220317298 1.0330001948 0.0015329265 O1 -0.3770620000 2 O1_0 O 0.3904947391 1.2567617003 0.0044288373 O1 -0.3770620000 2 C5_0 C 0.5483181775 0.8260947227 0.1528900231 C3 -0.1201610000 2 H4_0 H 0.5448135082 1.0911517714 0.0765642603 H 0.1201610000 0 H6_0 H 0.5227272327 0.5385966350 0.2222904457 H 0.1201610000 0 H5_0 H 0.6409974011 0.8497003864 0.1707286587 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_334 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 36.6423210964 _cell_length_b 3.8476011214 _cell_length_c 8.2855234803 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6373027529 0.6503790575 0.3682152325 S2 -0.0456008000 3 C8_0 C 0.6487845222 0.7953066612 0.5586707062 C3 0.4517458000 2 C11_0 C 0.6821785212 0.5489164659 0.3201678865 C3 0.0995224000 2 N0_0 N 0.6252182924 0.9032141166 0.6783408244 N -0.5066723000 2 C9_0 C 0.6865321011 0.7666371426 0.5822700853 C3 -0.4854364000 2 C1_0 C 0.6917460396 0.4149182457 0.1570303712 C4 -0.1639421000 3 C10_0 C 0.7049721343 0.6216269241 0.4466564669 C3 -0.1193350000 2 C2_0 C 0.5901651797 1.0232481323 0.6713330793 C3 0.4659746000 2 H0_0 H 0.6348243809 0.8959407981 0.7957073032 H 0.3325750000 0 C0_0 C 0.7039618817 0.8924316623 0.7221334916 C2 0.5043514000 1 H1_0 H 0.6961426993 0.6285176049 0.0708802291 H 0.0677642000 0 H2_0 H 0.6703232330 0.2471637983 0.1071993459 H 0.0677642000 0 H3_0 H 0.7171064603 0.2644008190 0.1636730266 H 0.0677642000 0 H8_0 H 0.7343010415 0.5803721574 0.4420982587 H 0.1201610000 0 C3_0 C 0.5704971412 1.1067827418 0.8162468000 C3 -0.3694294000 2 C7_0 C 0.5715499536 1.0769713949 0.5235635617 C3 -0.1393062000 2 N2_0 N 0.7180682603 1.0077527854 0.8371237911 N -0.4826460000 1 N1_0 N 0.5858863355 1.0657044123 0.9743329217 N 0.6580224000 2 C4_0 C 0.5344377024 1.2312636847 0.8085343405 C3 -0.0094750000 2 C6_0 C 0.5362064391 1.2011014346 0.5196612018 C3 -0.1201610000 2 H7_0 H 0.5853815870 1.0275830797 0.4096949867 H 0.1201610000 0 O0_0 O 0.6181866660 0.9485076658 0.9875059129 O1 -0.3770620000 2 O1_0 O 0.5673305095 1.1430253238 1.0957977972 O1 -0.3770620000 2 C5_0 C 0.5170097768 1.2766642641 0.6624026941 C3 -0.1201610000 2 H4_0 H 0.5208786315 1.2861960304 0.9223578653 H 0.1201610000 0 H6_0 H 0.5233833570 1.2396381093 0.4023403086 H 0.1201610000 0 H5_0 H 0.4888946965 1.3686399001 0.6582585606 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_335 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.2313073186 _cell_length_b 9.6805474256 _cell_length_c 17.3082575050 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.3456279648 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5555293042 0.8912047800 -0.0375378959 S2 -0.0456008000 3 C8_0 C 0.4414593957 0.9513636939 -0.0402558755 C3 0.4517458000 2 C11_0 C 0.5804672928 0.9808559782 0.0467783048 C3 0.0995224000 2 N0_0 N 0.3744214562 0.9249607486 -0.0945590422 N -0.5066723000 2 C9_0 C 0.4244036824 1.0398570945 0.0227399477 C3 -0.4854364000 2 C1_0 C 0.6767811330 0.9743694176 0.0794481038 C4 -0.1639421000 3 C10_0 C 0.5037624713 1.0544844001 0.0718116284 C3 -0.1193350000 2 C2_0 C 0.3727966313 0.8383571859 -0.1568931512 C3 0.4659746000 2 H0_0 H 0.3120886495 0.9800993282 -0.0895481205 H 0.3325750000 0 C0_0 C 0.3380973110 1.1092268371 0.0314813843 C2 0.5043514000 1 H1_0 H 0.7193177597 1.0620280013 0.0588397556 H 0.0677642000 0 H2_0 H 0.7127441140 0.8785926941 0.0626191180 H 0.0677642000 0 H3_0 H 0.6727928061 0.9789770969 0.1427233753 H 0.0677642000 0 H8_0 H 0.5032600611 1.1185663337 0.1235107761 H 0.1201610000 0 C3_0 C 0.2940412206 0.8399059095 -0.2080845898 C3 -0.3694294000 2 C7_0 C 0.4459291953 0.7443782609 -0.1745900287 C3 -0.1393062000 2 N2_0 N 0.2657219297 1.1666963962 0.0347006735 N -0.4826460000 1 N1_0 N 0.2133577749 0.9257325446 -0.1952787253 N 0.6580224000 2 C4_0 C 0.2928153261 0.7549138637 -0.2738345997 C3 -0.0094750000 2 C6_0 C 0.4424748756 0.6599111555 -0.2390539913 C3 -0.1201610000 2 H7_0 H 0.5056426144 0.7357720786 -0.1362508169 H 0.1201610000 0 O0_0 O 0.2093213930 1.0023814601 -0.1359579610 O1 -0.3770620000 2 O1_0 O 0.1477898585 0.9238412900 -0.2426054594 O1 -0.3770620000 2 C5_0 C 0.3664108703 0.6660965325 -0.2899325675 C3 -0.1201610000 2 H4_0 H 0.2320940992 0.7609260522 -0.3111039010 H 0.1201610000 0 H6_0 H 0.4998058375 0.5872574207 -0.2496693697 H 0.1201610000 0 H5_0 H 0.3647436833 0.6004384429 -0.3409513230 H 0.1201610000 0 H1_1 H 0.6435523537 0.6919293084 -0.2297508051 H 0.0677642000 0 C1_1 C 0.6867427092 0.7660178333 -0.2625914120 C4 -0.1639421000 3 C11_1 C 0.7846223055 0.7652891517 -0.2331971726 C3 0.0995224000 2 H2_1 H 0.6868227715 0.7344292406 -0.3234532478 H 0.0677642000 0 H3_1 H 0.6539876452 0.8681154262 -0.2568905632 H 0.0677642000 0 S0_1 S 0.8118694640 0.8586514198 -0.1506466945 S2 -0.0456008000 3 C10_1 C 0.8607651382 0.6914037858 -0.2589659239 C3 -0.1193350000 2 C8_1 C 0.9259785535 0.7982122758 -0.1491691767 C3 0.4517458000 2 C9_1 C 0.9416471754 0.7081621589 -0.2117111056 C3 -0.4854364000 2 H8_1 H 0.8594952563 0.6252201657 -0.3098174276 H 0.1201610000 0 N0_1 N 0.9936594791 0.8255033300 -0.0955961100 N -0.5066723000 2 C0_1 C 1.0278660947 0.6395040387 -0.2228152431 C2 0.5043514000 1 C2_1 C 0.9962175936 0.9132712266 -0.0337914463 C3 0.4659746000 2 H0_1 H 1.0555133846 0.7690184867 -0.1002052028 H 0.3325750000 0 N2_1 N 1.1001581056 0.5825501555 -0.2293455484 N -0.4826460000 1 C3_1 C 1.0758549582 0.9124819767 0.0165356766 C3 -0.3694294000 2 C7_1 C 0.9235851679 1.0081179460 -0.0159957919 C3 -0.1393062000 2 N1_1 N 1.1553871165 0.8240707218 0.0040509845 N 0.6580224000 2 C4_1 C 1.0792154730 1.0011906160 0.0807385123 C3 -0.0094750000 2 C6_1 C 0.9288578656 1.0954290218 0.0472141309 C3 -0.1201610000 2 H7_1 H 0.8627914528 1.0154140320 -0.0532572981 H 0.1201610000 0 O0_1 O 1.1573460610 0.7436613948 -0.0537205266 O1 -0.3770620000 2 O1_1 O 1.2221530407 0.8272657670 0.0503745044 O1 -0.3770620000 2 C5_1 C 1.0065498003 1.0917569343 0.0965455437 C3 -0.1201610000 2 H4_1 H 1.1408953094 0.9980046924 0.1170442395 H 0.1201610000 0 H6_1 H 0.8716332778 1.1683465402 0.0577852907 H 0.1201610000 0 H5_1 H 1.0105605318 1.1601251987 0.1463176237 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_336 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7341145413 _cell_length_b 8.1460124779 _cell_length_c 10.9701949578 _cell_angle_alpha 77.6434832674 _cell_angle_beta 97.3825392971 _cell_angle_gamma 65.4812767886 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0956801623 0.6637168509 0.3416517377 S2 -0.0456008000 3 C8_0 C 0.1491189313 0.8325350147 0.3843116670 C3 0.4517458000 2 C11_0 C -0.0256333212 0.8074350237 0.1846857756 C3 0.0995224000 2 N0_0 N 0.2519847580 0.8160968653 0.5016225800 N -0.5066723000 2 C9_0 C 0.0722194006 0.9967806750 0.2793857849 C3 -0.4854364000 2 C1_0 C -0.1067032190 0.7369113619 0.0885091380 C4 -0.1639421000 3 C10_0 C -0.0265104082 0.9792525179 0.1672957261 C3 -0.1193350000 2 C2_0 C 0.3446049376 0.6683646149 0.6127083148 C3 0.4659746000 2 H0_0 H 0.2700391113 0.9324642247 0.5109224618 H 0.3325750000 0 C0_0 C 0.0919779588 1.1590476406 0.2859190307 C2 0.5043514000 1 H1_0 H 0.0104924239 0.6361550675 0.0560159648 H 0.0677642000 0 H2_0 H -0.2079917654 0.8552308501 0.0042820061 H 0.0677642000 0 H3_0 H -0.1863625159 0.6626590659 0.1283930150 H 0.0677642000 0 H8_0 H -0.0947557648 1.0918188701 0.0765879199 H 0.1201610000 0 C3_0 C 0.4364783937 0.6924990112 0.7251642655 C3 -0.3694294000 2 C7_0 C 0.3544158764 0.4882200319 0.6245085857 C3 -0.1393062000 2 N2_0 N 0.1082363412 1.2936472939 0.2929676703 N -0.4826460000 1 N1_0 N 0.4381561735 0.8671727983 0.7278109159 N 0.6580224000 2 C4_0 C 0.5285831579 0.5435140448 0.8404102854 C3 -0.0094750000 2 C6_0 C 0.4465513740 0.3430611049 0.7386997206 C3 -0.1201610000 2 H7_0 H 0.2890063046 0.4601889625 0.5426784883 H 0.1201610000 0 O0_0 O 0.5068335790 0.8827352264 0.8316276968 O1 -0.3770620000 2 O1_0 O 0.3692314127 1.0029486480 0.6246348755 O1 -0.3770620000 2 C5_0 C 0.5333070573 0.3702208319 0.8482977586 C3 -0.1201610000 2 H4_0 H 0.5959621974 0.5702526339 0.9222192849 H 0.1201610000 0 H6_0 H 0.4505487523 0.2066391125 0.7426105018 H 0.1201610000 0 H5_0 H 0.6025348895 0.2559373403 0.9383651528 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_337 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6982227098 _cell_length_b 11.2346788068 _cell_length_c 13.9939656047 _cell_angle_alpha 90.5249642135 _cell_angle_beta 86.7472067307 _cell_angle_gamma 97.8729831264 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0333796301 0.3290561926 0.3279816916 S2 -0.0456008000 3 C8_0 C 0.0758898369 0.2936117523 0.2091431524 C3 0.4517458000 2 C11_0 C 0.0609737280 0.4827520441 0.3055062766 C3 0.0995224000 2 N0_0 N 0.0881779577 0.1819106960 0.1714448677 N -0.5066723000 2 C9_0 C 0.1061112864 0.3990099231 0.1540503678 C3 -0.4854364000 2 C1_0 C 0.0406063773 0.5700163783 0.3849487193 C4 -0.1639421000 3 C10_0 C 0.0979314104 0.5051712845 0.2101179567 C3 -0.1193350000 2 C2_0 C 0.0300161878 0.0686609332 0.2060056477 C3 0.4659746000 2 H0_0 H 0.1453577070 0.1784303317 0.1028308737 H 0.3325750000 0 C0_0 C 0.1310585814 0.3980366100 0.0536016819 C2 0.5043514000 1 H1_0 H -0.0901357794 0.5543281564 0.4221458689 H 0.0677642000 0 H2_0 H 0.0577735540 0.6615094586 0.3561358971 H 0.0677642000 0 H3_0 H 0.1391051839 0.5664768581 0.4384401761 H 0.0677642000 0 H8_0 H 0.1142074039 0.5945090056 0.1789531688 H 0.1201610000 0 C3_0 C 0.0545882414 -0.0350169214 0.1486305387 C3 -0.3694294000 2 C7_0 C -0.0577127279 0.0474143463 0.2967798286 C3 -0.1393062000 2 N2_0 N 0.1484530065 0.3963996198 -0.0301152615 N -0.4826460000 1 N1_0 N 0.1508774334 -0.0269162828 0.0576552301 N 0.6580224000 2 C4_0 C -0.0176677102 -0.1509197854 0.1795406235 C3 -0.0094750000 2 C6_0 C -0.1234050460 -0.0677680532 0.3270963368 C3 -0.1201610000 2 H7_0 H -0.0805594980 0.1213441388 0.3444914705 H 0.1201610000 0 O0_0 O 0.2159674786 0.0758468289 0.0252696867 O1 -0.3770620000 2 O1_0 O 0.1710187971 -0.1203788743 0.0120044385 O1 -0.3770620000 2 C5_0 C -0.1070883635 -0.1676273947 0.2677941393 C3 -0.1201610000 2 H4_0 H -0.0032862912 -0.2256688204 0.1311242189 H 0.1201610000 0 H6_0 H -0.1910879140 -0.0801535214 0.3974591269 H 0.1201610000 0 H5_0 H -0.1659088135 -0.2569977941 0.2911339305 H 0.1201610000 0 N1_1 N 0.3903516995 0.2989404483 0.4447707297 N 0.6580224000 2 O0_1 O 0.3621298120 0.3899081305 0.4917340409 O1 -0.3770620000 2 O1_1 O 0.3378654610 0.1942357359 0.4767145973 O1 -0.3770620000 2 C3_1 C 0.4804036806 0.3130760726 0.3521608443 C3 -0.3694294000 2 C2_1 C 0.5061643211 0.2127058535 0.2911572656 C3 0.4659746000 2 C4_1 C 0.5395933326 0.4315985799 0.3221829690 C3 -0.0094750000 2 N0_1 N 0.4497714207 0.0982218538 0.3224755295 N -0.5066723000 2 C7_1 C 0.5901104096 0.2396684049 0.1997967210 C3 -0.1393062000 2 C5_1 C 0.6214076506 0.4541952327 0.2325520123 C3 -0.1201610000 2 H4_1 H 0.5202258579 0.5037535019 0.3723688564 H 0.1201610000 0 C8_1 C 0.4513238892 -0.0116688530 0.2796513588 C3 0.4517458000 2 H0_1 H 0.3970898854 0.0985280788 0.3924106193 H 0.3325750000 0 C6_1 C 0.6452757985 0.3571579981 0.1714478593 C3 -0.1201610000 2 H7_1 H 0.6152482178 0.1676489245 0.1506255455 H 0.1201610000 0 H5_1 H 0.6687287202 0.5455525198 0.2090665879 H 0.1201610000 0 S0_1 S 0.5222620398 -0.0395898135 0.1633138718 S2 -0.0456008000 3 C9_1 C 0.3900763273 -0.1201462970 0.3271852686 C3 -0.4854364000 2 H6_1 H 0.7104726502 0.3746341190 0.1008052560 H 0.1201610000 0 C11_1 C 0.4663814473 -0.1940991276 0.1759179987 C3 0.0995224000 2 C0_1 C 0.3206883065 -0.1255286955 0.4226362356 C2 0.5043514000 1 C10_1 C 0.4006532683 -0.2225356832 0.2669362741 C3 -0.1193350000 2 C1_1 C 0.4897120211 -0.2753439323 0.0929277695 C4 -0.1639421000 3 N2_1 N 0.2617660576 -0.1296665105 0.5017810997 N -0.4826460000 1 H8_1 H 0.3592405960 -0.3143437245 0.2908271456 H 0.1201610000 0 H1_1 H 0.4393352851 -0.3683041659 0.1132263592 H 0.0677642000 0 H2_1 H 0.6282338166 -0.2725501278 0.0687003682 H 0.0677642000 0 H3_1 H 0.4177773142 -0.2506921700 0.0321049353 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_338 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.7891630631 _cell_length_b 3.8425338603 _cell_length_c 15.2778945419 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.9142057022 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1702806989 0.0469246261 -0.0653680837 S2 -0.0456008000 3 C8_0 C -0.1752672202 -0.0646882706 0.0456470806 C3 0.4517458000 2 C11_0 C -0.1498435333 -0.0912001392 -0.0730748012 C3 0.0995224000 2 N0_0 N -0.1901264384 -0.0146011271 0.1015378109 N -0.5066723000 2 C9_0 C -0.1614319601 -0.2105069009 0.0749350169 C3 -0.4854364000 2 C1_0 C -0.1379726727 -0.0644949701 -0.1587222991 C4 -0.1639421000 3 C10_0 C -0.1471163603 -0.2207829367 0.0065116549 C3 -0.1193350000 2 C2_0 C -0.2048514597 0.1260224859 0.0876311100 C3 0.4659746000 2 H0_0 H -0.1905449052 -0.0771938033 0.1679519745 H 0.3325750000 0 C0_0 C -0.1620085221 -0.3347764860 0.1620677791 C2 0.5043514000 1 H1_0 H -0.1358484271 0.2069721764 -0.1802522773 H 0.0677642000 0 H2_0 H -0.1427718217 -0.2019512523 -0.2119682674 H 0.0677642000 0 H3_0 H -0.1259890383 -0.1786914422 -0.1512882777 H 0.0677642000 0 H8_0 H -0.1351939325 -0.3220530892 0.0168652469 H 0.1201610000 0 C3_0 C -0.2180371476 0.1848415188 0.1614773482 C3 -0.3694294000 2 C7_0 C -0.2079667608 0.2194517820 0.0026467734 C3 -0.1393062000 2 N2_0 N -0.1627605384 -0.4418507636 0.2344958600 N -0.4826460000 1 N1_0 N -0.2168516284 0.0897104212 0.2509628074 N 0.6580224000 2 C4_0 C -0.2330736999 0.3364210887 0.1485341834 C3 -0.0094750000 2 C6_0 C -0.2228932444 0.3673596904 -0.0085334157 C3 -0.1201610000 2 H7_0 H -0.1987695169 0.1682875512 -0.0564541078 H 0.1201610000 0 O0_0 O -0.2286086763 0.1601258508 0.3122284653 O1 -0.3770620000 2 O1_0 O -0.2040111611 -0.0675256101 0.2662285743 O1 -0.3770620000 2 C5_0 C -0.2355569276 0.4290442777 0.0646010464 C3 -0.1201610000 2 H4_0 H -0.2427119400 0.3772485006 0.2062950466 H 0.1201610000 0 H6_0 H -0.2246921717 0.4339973472 -0.0755081780 H 0.1201610000 0 H5_0 H -0.2473138584 0.5449667857 0.0561720068 H 0.1201610000 0 H8_1 H -0.1169765022 0.2997716802 -0.0483276088 H 0.1201610000 0 C10_1 C -0.1050712572 0.2018666220 -0.0367496817 C3 -0.1193350000 2 C9_1 C -0.0905354761 0.1960925403 -0.1040033626 C3 -0.4854364000 2 C11_1 C -0.1024885418 0.0777822990 0.0436537398 C3 0.0995224000 2 C0_1 C -0.0899570692 0.3204167347 -0.1912357460 C2 0.5043514000 1 C8_1 C -0.0767483532 0.0595305589 -0.0728779019 C3 0.4517458000 2 S0_1 S -0.0820154429 -0.0530380119 0.0381849031 S2 -0.0456008000 3 C1_1 C -0.1144821403 0.0588543210 0.1290531267 C4 -0.1639421000 3 N2_1 N -0.0895668456 0.4306587772 -0.2630738355 N -0.4826460000 1 N0_1 N -0.0617169525 -0.0045841307 -0.1265260833 N -0.5066723000 2 H1_1 H -0.1264280617 0.1716128883 0.1204181180 H 0.0677642000 0 H2_1 H -0.1166599746 -0.2103255920 0.1523415714 H 0.0677642000 0 H3_1 H -0.1097377082 0.2019270953 0.1816323872 H 0.0677642000 0 C2_1 C -0.0465765353 -0.0747963355 -0.1030656240 C3 0.4659746000 2 H0_1 H -0.0615463882 -0.0353907088 -0.1938941958 H 0.3325750000 0 C3_1 C -0.0332909428 -0.2199181501 -0.1661090855 C3 -0.3694294000 2 C7_1 C -0.0433002437 -0.0068468189 -0.0169264728 C3 -0.1393062000 2 N1_1 N -0.0349628565 -0.2993349303 -0.2560417094 N 0.6580224000 2 C4_1 C -0.0178990327 -0.2944632009 -0.1415957620 C3 -0.0094750000 2 C6_1 C -0.0280014657 -0.0797197687 0.0056018277 C3 -0.1201610000 2 H7_1 H -0.0527248467 0.1163359390 0.0324693807 H 0.1201610000 0 O0_1 O -0.0478599214 -0.2014159667 -0.2842613683 O1 -0.3770620000 2 O1_1 O -0.0236383199 -0.4625801525 -0.3045047792 O1 -0.3770620000 2 C5_1 C -0.0151775704 -0.2253368453 -0.0567130869 C3 -0.1201610000 2 H4_1 H -0.0081915065 -0.4081770758 -0.1908511009 H 0.1201610000 0 H6_1 H -0.0260670286 -0.0192657112 0.0726587937 H 0.1201610000 0 H5_1 H -0.0031000211 -0.2811183899 -0.0393952654 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_339 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5022291155 _cell_length_b 8.7920865058 _cell_length_c 17.8846950959 _cell_angle_alpha 98.3658260895 _cell_angle_beta 98.5024618672 _cell_angle_gamma 112.0664289424 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6380179783 0.3873272138 0.5539810601 S2 -0.0456008000 3 C8_0 C 0.6891347054 0.2149132055 0.5531957840 C3 0.4517458000 2 C11_0 C 0.5651848412 0.3712754807 0.6394710703 C3 0.0995224000 2 N0_0 N 0.7549026775 0.1445827917 0.4990496987 N -0.5066723000 2 C9_0 C 0.6480348952 0.1465732846 0.6176467104 C3 -0.4854364000 2 C1_0 C 0.4907560023 0.4891892498 0.6709088949 C4 -0.1639421000 3 C10_0 C 0.5793888635 0.2377442039 0.6662737217 C3 -0.1193350000 2 C2_0 C 0.8190248516 0.1955875232 0.4369668721 C3 0.4659746000 2 H0_0 H 0.7618648869 0.0314631234 0.5051669108 H 0.3325750000 0 C0_0 C 0.6666466384 -0.0016106588 0.6284438675 C2 0.5043514000 1 H1_0 H 0.5205241299 0.5143052102 0.7344535732 H 0.0677642000 0 H2_0 H 0.3484422935 0.4332944332 0.6503361897 H 0.0677642000 0 H3_0 H 0.5436448989 0.6094681475 0.6531949689 H 0.0677642000 0 H8_0 H 0.5405765920 0.2030859336 0.7188461917 H 0.1201610000 0 C3_0 C 0.8756848656 0.0908003591 0.3882263076 C3 -0.3694294000 2 C7_0 C 0.8344994603 0.3500434476 0.4174905121 C3 -0.1393062000 2 N2_0 N 0.6798860026 -0.1275741150 0.6339746103 N -0.4826460000 1 N1_0 N 0.8710464919 -0.0670651612 0.4024739779 N 0.6580224000 2 C4_0 C 0.9412073628 0.1412437616 0.3240722362 C3 -0.0094750000 2 C6_0 C 0.9008196741 0.3976195984 0.3543115631 C3 -0.1201610000 2 H7_0 H 0.7964813373 0.4353306221 0.4533855895 H 0.1201610000 0 O0_0 O 0.8180105194 -0.1168294020 0.4609040677 O1 -0.3770620000 2 O1_0 O 0.9192821651 -0.1538915600 0.3571508170 O1 -0.3770620000 2 C5_0 C 0.9537412614 0.2928709181 0.3067245106 C3 -0.1201610000 2 H4_0 H 0.9841692813 0.0591082862 0.2891658945 H 0.1201610000 0 H6_0 H 0.9124747324 0.5191078884 0.3422235004 H 0.1201610000 0 H5_0 H 1.0057837210 0.3301988948 0.2570711090 H 0.1201610000 0 H8_1 H 0.9588266868 0.3181181155 0.7837576626 H 0.1201610000 0 C10_1 C 1.0506620354 0.4100475884 0.8343510192 C3 -0.1193350000 2 C9_1 C 1.0115121525 0.5317225989 0.8810858417 C3 -0.4854364000 2 C11_1 C 1.2144865414 0.4193250620 0.8600702375 C3 0.0995224000 2 C0_1 C 0.8511222282 0.5466349918 0.8697040527 C2 0.5043514000 1 C8_1 C 1.1504730141 0.6359316559 0.9432872138 C3 0.4517458000 2 S0_1 S 1.3243661962 0.5798006419 0.9422875468 S2 -0.0456008000 3 C1_1 C 1.2982007968 0.3087150222 0.8304582239 C4 -0.1639421000 3 N2_1 N 0.7190930637 0.5621448443 0.8628655802 N -0.4826460000 1 N0_1 N 1.1386417230 0.7580000709 0.9963754502 N -0.5066723000 2 H1_1 H 1.2889365232 0.2144165291 0.8656454240 H 0.0677642000 0 H2_1 H 1.2310835367 0.2422059815 0.7705108307 H 0.0677642000 0 H3_1 H 1.4366158884 0.3806590861 0.8329704674 H 0.0677642000 0 C2_1 C 1.2569526582 0.8758084014 1.0586458339 C3 0.4659746000 2 H0_1 H 1.0175855351 0.7628551540 0.9917110725 H 0.3325750000 0 C3_1 C 1.2025643430 0.9777630990 1.1100981733 C3 -0.3694294000 2 C7_1 C 1.4348096382 0.9047953622 1.0758230993 C3 -0.1393062000 2 N1_1 N 1.0275563298 0.9662909661 1.0979774156 N 0.6580224000 2 C4_1 C 1.3211589511 1.0956221081 1.1755256143 C3 -0.0094750000 2 C6_1 C 1.5500969023 1.0235012110 1.1401011287 C3 -0.1201610000 2 H7_1 H 1.4843623515 0.8356227067 1.0371423907 H 0.1201610000 0 O0_1 O 0.9149646383 0.8644954240 1.0390439603 O1 -0.3770620000 2 O1_1 O 0.9881503952 1.0568937301 1.1454955337 O1 -0.3770620000 2 C5_1 C 1.4934642855 1.1182077491 1.1911277112 C3 -0.1201610000 2 H4_1 H 1.2731919847 1.1685329529 1.2130071356 H 0.1201610000 0 H6_1 H 1.6868636822 1.0434416841 1.1501784869 H 0.1201610000 0 H5_1 H 1.5842985992 1.2098944170 1.2419805406 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_340 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1599586660 _cell_length_b 8.1572366328 _cell_length_c 19.3739491552 _cell_angle_alpha 85.6782106911 _cell_angle_beta 88.1721810062 _cell_angle_gamma 110.7779124074 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4411316425 0.3290664301 0.4268824552 S2 -0.0456008000 3 C8_0 C 0.2316491910 0.3189445005 0.4508219120 C3 0.4517458000 2 C11_0 C 0.4455140846 0.4455622503 0.3474310643 C3 0.0995224000 2 N0_0 N 0.1312685472 0.2332908826 0.5097485745 N -0.5066723000 2 C9_0 C 0.1702920680 0.4083875066 0.3989954570 C3 -0.4854364000 2 C1_0 C 0.6019924905 0.4972908564 0.2975649841 C4 -0.1639421000 3 C10_0 C 0.2931583091 0.4779102814 0.3405281266 C3 -0.1193350000 2 C2_0 C 0.1657555805 0.1452227857 0.5669406903 C3 0.4659746000 2 H0_0 H 0.0055765995 0.2366565187 0.5143008069 H 0.3325750000 0 C0_0 C 0.0043041777 0.4243313294 0.4045649958 C2 0.5043514000 1 H1_0 H 0.5724316596 0.5512018783 0.2479345656 H 0.0677642000 0 H2_0 H 0.6406738147 0.3845828438 0.2880445135 H 0.0677642000 0 H3_0 H 0.7162495683 0.5967657823 0.3173758232 H 0.0677642000 0 H8_0 H 0.2673416927 0.5491471518 0.2949500283 H 0.1201610000 0 C3_0 C 0.0327766133 0.0681843836 0.6223559074 C3 -0.3694294000 2 C7_0 C 0.3289652130 0.1243273661 0.5755993733 C3 -0.1393062000 2 N2_0 N -0.1341492500 0.4368031920 0.4097081554 N -0.4826460000 1 N1_0 N -0.1374691199 0.0818567433 0.6216035310 N 0.6580224000 2 C4_0 C 0.0637907097 -0.0278717678 0.6806754913 C3 -0.0094750000 2 C6_0 C 0.3570664728 0.0302339053 0.6335023998 C3 -0.1201610000 2 H7_0 H 0.4366281152 0.1831364426 0.5364259463 H 0.1201610000 0 O0_0 O -0.1800588158 0.1536778636 0.5683168680 O1 -0.3770620000 2 O1_0 O -0.2421406241 0.0209793488 0.6736948777 O1 -0.3770620000 2 C5_0 C 0.2236043093 -0.0483012396 0.6863404062 C3 -0.1201610000 2 H4_0 H -0.0422240951 -0.0868667155 0.7204760835 H 0.1201610000 0 H6_0 H 0.4855763014 0.0187577368 0.6377004586 H 0.1201610000 0 H5_0 H 0.2449345729 -0.1241191046 0.7316126036 H 0.1201610000 0 H8_1 H 0.4141672614 0.1918391466 0.1988695362 H 0.1201610000 0 C10_1 C 0.4972692457 0.1742422983 0.1571628963 C3 -0.1193350000 2 C9_1 C 0.5818381382 0.3066270507 0.1018252202 C3 -0.4854364000 2 C11_1 C 0.5274500185 0.0208936941 0.1517278216 C3 0.0995224000 2 C0_1 C 0.5701460201 0.4750471553 0.0948749707 C2 0.5043514000 1 C8_1 C 0.6780523485 0.2504485747 0.0535919302 C3 0.4517458000 2 S0_1 S 0.6601897274 0.0362426270 0.0776657210 S2 -0.0456008000 3 C1_1 C 0.4613857832 -0.1443648804 0.1990712722 C4 -0.1639421000 3 N2_1 N 0.5617315775 0.6157784120 0.0886682736 N -0.4826460000 1 N0_1 N 0.7713983835 0.3565981534 -0.0033407145 N -0.5066723000 2 H1_1 H 0.3753559029 -0.1296856964 0.2408934799 H 0.0677642000 0 H2_1 H 0.5699185118 -0.1737936327 0.2224476618 H 0.0677642000 0 H3_1 H 0.3884906543 -0.2578464851 0.1713487938 H 0.0677642000 0 C2_1 C 0.8536026125 0.3220946952 -0.0602212737 C3 0.4659746000 2 H0_1 H 0.7702976707 0.4835424548 -0.0087174843 H 0.3325750000 0 C3_1 C 0.9224441669 0.4543290586 -0.1176406879 C3 -0.3694294000 2 C7_1 C 0.8734148057 0.1585304860 -0.0668237087 C3 -0.1393062000 2 N1_1 N 0.9103185369 0.6253134956 -0.1185440236 N 0.6580224000 2 C4_1 C 1.0037282556 0.4195468871 -0.1771014122 C3 -0.0094750000 2 C6_1 C 0.9530762092 0.1268620845 -0.1257905443 C3 -0.1201610000 2 H7_1 H 0.8245895040 0.0530922928 -0.0251917082 H 0.1201610000 0 O0_1 O 0.8526919830 0.6707982439 -0.0645076718 O1 -0.3770620000 2 O1_1 O 0.9580119442 0.7276811093 -0.1727275599 O1 -0.3770620000 2 C5_1 C 1.0190595968 0.2575960042 -0.1815308160 C3 -0.1201610000 2 H4_1 H 1.0530963530 0.5244307438 -0.2189916925 H 0.1201610000 0 H6_1 H 0.9627386896 -0.0023440818 -0.1287594830 H 0.1201610000 0 H5_1 H 1.0815037465 0.2311179275 -0.2276787048 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_341 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 82.9878635926 _cell_length_b 3.9642046961 _cell_length_c 7.2347803310 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.1551454395 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4528330866 0.5379101542 -0.2154250371 S2 -0.0456008000 3 C8_0 C -0.4478116610 0.6932166418 -0.0027021725 C3 0.4517458000 2 C11_0 C -0.4728468129 0.6646938424 -0.1832497232 C3 0.0995224000 2 N0_0 N -0.4331877936 0.6726380121 0.0765393668 N -0.5066723000 2 C9_0 C -0.4612564580 0.8469431736 0.0877357048 C3 -0.4854364000 2 C1_0 C -0.4847807316 0.5942791993 -0.3258318642 C4 -0.1639421000 3 C10_0 C -0.4753276733 0.8265657061 -0.0171969225 C3 -0.1193350000 2 C2_0 C -0.4186840608 0.5366548169 0.0168605819 C3 0.4659746000 2 H0_0 H -0.4325808358 0.7723944429 0.2087911962 H 0.3325750000 0 C0_0 C -0.4605608587 1.0077961548 0.2605222174 C2 0.5043514000 1 H1_0 H -0.4815374238 0.7241623417 -0.4565112928 H 0.0677642000 0 H2_0 H -0.4967811355 0.6797679241 -0.2750759441 H 0.0677642000 0 H3_0 H -0.4854630414 0.3239247471 -0.3574893173 H 0.0677642000 0 H8_0 H -0.4868493277 0.9345269470 0.0302004332 H 0.1201610000 0 C3_0 C -0.4052505777 0.5484277836 0.1344870647 C3 -0.3694294000 2 C7_0 C -0.4159790894 0.3815932502 -0.1578839008 C3 -0.1393062000 2 N2_0 N -0.4597433017 1.1453880094 0.4031259751 N -0.4826460000 1 N1_0 N -0.4060998127 0.7088061625 0.3125154990 N 0.6580224000 2 C4_0 C -0.3902859659 0.4080869291 0.0766533136 C3 -0.0094750000 2 C6_0 C -0.4011504270 0.2435794801 -0.2118767193 C3 -0.1201610000 2 H7_0 H -0.4256250061 0.3687963149 -0.2540093884 H 0.1201610000 0 O0_0 O -0.3937917651 0.7197001869 0.4046066981 O1 -0.3770620000 2 O1_0 O -0.4192535615 0.8408440049 0.3731773335 O1 -0.3770620000 2 C5_0 C -0.3881744615 0.2553590099 -0.0943089001 C3 -0.1201610000 2 H4_0 H -0.3804327213 0.4225203535 0.1698036406 H 0.1201610000 0 H6_0 H -0.3997050875 0.1222252965 -0.3469315612 H 0.1201610000 0 H5_0 H -0.3765434143 0.1450899879 -0.1360169272 H 0.1201610000 0 H5_1 H -0.3697479565 0.6449916327 -0.3669296031 H 0.1201610000 0 C5_1 C -0.3581052780 0.7558249262 -0.4075680793 C3 -0.1201610000 2 C4_1 C -0.3558951326 0.9088317799 -0.5783524318 C3 -0.0094750000 2 C6_1 C -0.3452113362 0.7444433003 -0.2888642006 C3 -0.1201610000 2 C3_1 C -0.3409125164 1.0497837119 -0.6348965634 C3 -0.3694294000 2 H4_1 H -0.3656827887 0.9229481142 -0.6723964048 H 0.1201610000 0 C7_1 C -0.3303683460 0.8831503347 -0.3415583860 C3 -0.1393062000 2 H6_1 H -0.3467259304 0.6228008878 -0.1539472887 H 0.1201610000 0 N1_1 N -0.3399696155 1.2105432691 -0.8128408671 N 0.6580224000 2 C2_1 C -0.3275603662 1.0384704306 -0.5160725319 C3 0.4659746000 2 H7_1 H -0.3207897955 0.8704555784 -0.2445762570 H 0.1201610000 0 O0_1 O -0.3267785913 1.3419549008 -0.8726778600 O1 -0.3770620000 2 O1_1 O -0.3522406407 1.2223822746 -0.9055985241 O1 -0.3770620000 2 N0_1 N -0.3130318077 1.1750826525 -0.5743614235 N -0.5066723000 2 C8_1 C -0.2984938470 1.1969732624 -0.4932692763 C3 0.4517458000 2 H0_1 H -0.3135322119 1.2741048855 -0.7068833141 H 0.3325750000 0 S0_1 S -0.2936808151 1.0440902525 -0.2793248870 S2 -0.0456008000 3 C9_1 C -0.2849861055 1.3511969240 -0.5822747034 C3 -0.4854364000 2 C11_1 C -0.2737025893 1.1738092197 -0.3088814382 C3 0.0995224000 2 C0_1 C -0.2856705239 1.5138466346 -0.7545361709 C2 0.5043514000 1 C10_1 C -0.2710229717 1.3334024871 -0.4752913328 C3 -0.1193350000 2 C1_1 C -0.2619099111 1.1060465889 -0.1646575776 C4 -0.1639421000 3 N2_1 N -0.2865682054 1.6536277546 -0.8964105022 N -0.4826460000 1 H8_1 H -0.2594044754 1.4396742380 -0.5205314636 H 0.1201610000 0 H1_1 H -0.2663776128 1.1976776610 -0.0285376313 H 0.0677642000 0 H2_1 H -0.2504585558 1.2335332814 -0.2018942209 H 0.0677642000 0 H3_1 H -0.2595549033 0.8348730714 -0.1503383551 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_342 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 23.2062470324 _cell_length_b 7.1598646420 _cell_length_c 28.4520965347 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1304170633 0.0405527348 0.3971985789 S2 -0.0456008000 3 C8_0 C -0.1407094926 0.0814305259 0.3380893153 C3 0.4517458000 2 C11_0 C -0.0562350836 0.0661653229 0.3933013526 C3 0.0995224000 2 N0_0 N -0.1926130484 0.0986219911 0.3154629387 N -0.5066723000 2 C9_0 C -0.0873108778 0.1087944840 0.3158389679 C3 -0.4854364000 2 C1_0 C -0.0207817315 0.0513186399 0.4369072707 C4 -0.1639421000 3 C10_0 C -0.0398398761 0.1012592018 0.3479130419 C3 -0.1193350000 2 C2_0 C -0.2480604946 0.0812031675 0.3314979377 C3 0.4659746000 2 H0_0 H -0.1917090569 0.1457399314 0.2810114208 H 0.3325750000 0 C0_0 C -0.0817349487 0.1464020489 0.2674330050 C2 0.5043514000 1 H1_0 H -0.0349691879 0.1528187271 0.4635509140 H 0.0677642000 0 H2_0 H 0.0244584757 0.0813260167 0.4288175269 H 0.0677642000 0 H3_0 H -0.0238136862 -0.0888954779 0.4525391839 H 0.0677642000 0 H8_0 H 0.0045060424 0.1238241354 0.3366804547 H 0.1201610000 0 C3_0 C -0.2956531867 0.1322755317 0.3019606086 C3 -0.3694294000 2 C7_0 C -0.2618667283 0.0145106723 0.3768464247 C3 -0.1393062000 2 N2_0 N -0.0770421962 0.1774280136 0.2271634610 N -0.4826460000 1 N1_0 N -0.2882088953 0.2136772657 0.2564068530 N 0.6580224000 2 C4_0 C -0.3528034959 0.1121656192 0.3176812306 C3 -0.0094750000 2 C6_0 C -0.3182468554 0.0010215577 0.3921379255 C3 -0.1201610000 2 H7_0 H -0.2279956477 -0.0299813479 0.4006952368 H 0.1201610000 0 O0_0 O -0.3312084121 0.2710048025 0.2344502385 O1 -0.3770620000 2 O1_0 O -0.2377579419 0.2294019675 0.2394935443 O1 -0.3770620000 2 C5_0 C -0.3643184318 0.0483096556 0.3624171136 C3 -0.1201610000 2 H4_0 H -0.3869820842 0.1511763533 0.2934326612 H 0.1201610000 0 H6_0 H -0.3265041373 -0.0497261527 0.4275757782 H 0.1201610000 0 H5_0 H -0.4084305887 0.0343186929 0.3748528654 H 0.1201610000 0 O1_1 O -0.1684376202 0.2472831729 0.4886673815 O1 -0.3770620000 2 N1_1 N -0.2117935220 0.1899838637 0.5102590083 N 0.6580224000 2 O0_1 O -0.2621614402 0.2123282956 0.4937929398 O1 -0.3770620000 2 C3_1 C -0.2042018701 0.1019728301 0.5549828036 C3 -0.3694294000 2 C2_1 C -0.2516942625 0.0509883715 0.5845760300 C3 0.4659746000 2 C4_1 C -0.1469263360 0.0741106278 0.5697198908 C3 -0.0094750000 2 N0_1 N -0.3071537023 0.0726200628 0.5689833779 N -0.5066723000 2 C7_1 C -0.2376148793 -0.0220447967 0.6292559005 C3 -0.1393062000 2 C5_1 C -0.1351822756 0.0017830323 0.6135882023 C3 -0.1201610000 2 H4_1 H -0.1127865585 0.1141999421 0.5455693442 H 0.1201610000 0 C8_1 C -0.3588191382 0.0297113137 0.5897832534 C3 0.4517458000 2 H0_1 H -0.3082666033 0.1238559488 0.5349288392 H 0.3325750000 0 C6_1 C -0.1811204203 -0.0447898686 0.6434367776 C3 -0.1201610000 2 H7_1 H -0.2713445231 -0.0641903964 0.6534579899 H 0.1201610000 0 H5_1 H -0.0910033368 -0.0175454273 0.6254155022 H 0.1201610000 0 S0_1 S -0.3694515773 -0.0235775410 0.6482020746 S2 -0.0456008000 3 C9_1 C -0.4116744791 0.0251735955 0.5656765296 C3 -0.4854364000 2 H6_1 H -0.1724434818 -0.1002303561 0.6783128238 H 0.1201610000 0 C11_1 C -0.4426989146 -0.0599190688 0.6409285357 C3 0.0995224000 2 C0_1 C -0.4179693498 0.0703395506 0.5177080144 C2 0.5043514000 1 C10_1 C -0.4587721952 -0.0278246036 0.5953239145 C3 -0.1193350000 2 C1_1 C -0.4782723506 -0.1193121028 0.6820473379 C4 -0.1639421000 3 N2_1 N -0.4242783915 0.1112367526 0.4781522900 N -0.4826460000 1 H8_1 H -0.5025312244 -0.0439085984 0.5820251838 H 0.1201610000 0 H1_1 H -0.5186681900 -0.1818878668 0.6696973592 H 0.0677642000 0 H2_1 H -0.4884661334 -0.0000594661 0.7050105557 H 0.0677642000 0 H3_1 H -0.4557566756 -0.2244634320 0.7034049359 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_343 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.3046325638 _cell_length_b 3.9440614755 _cell_length_c 31.2935442465 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.7528874414 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3490366127 0.0999343801 0.3497328603 S2 -0.0456008000 3 C8_0 C -0.3151623675 0.0956360682 0.3849084258 C3 0.4517458000 2 C11_0 C -0.4253335522 -0.0953269580 0.4013970440 C3 0.0995224000 2 N0_0 N -0.2519004030 0.2154227377 0.3677269395 N -0.5066723000 2 C9_0 C -0.3620376265 -0.0572607559 0.4352662568 C3 -0.4854364000 2 C1_0 C -0.4802101220 -0.1727115815 0.3951519091 C4 -0.1639421000 3 C10_0 C -0.4241774300 -0.1631842414 0.4437086318 C3 -0.1193350000 2 C2_0 C -0.2014111261 0.3863958356 0.3220260126 C3 0.4659746000 2 H0_0 H -0.2380505912 0.1790856629 0.3929363191 H 0.3325750000 0 C0_0 C -0.3480019650 -0.1060153523 0.4724186317 C2 0.5043514000 1 H1_0 H -0.4594887941 -0.3212092992 0.3585576558 H 0.0677642000 0 H2_0 H -0.5033006493 0.0584739145 0.3925292956 H 0.0677642000 0 H3_0 H -0.5218189488 -0.3181163473 0.4299786129 H 0.0677642000 0 H8_0 H -0.4664449417 -0.2852533387 0.4805252383 H 0.1201610000 0 C3_0 C -0.1388683769 0.4842432017 0.3138842047 C3 -0.3694294000 2 C7_0 C -0.2073335425 0.4753962548 0.2812730478 C3 -0.1393062000 2 N2_0 N -0.3357866311 -0.1483362115 0.5029679293 N -0.4826460000 1 N1_0 N -0.1253927925 0.4065662618 0.3515901036 N 0.6580224000 2 C4_0 C -0.0867290397 0.6610810110 0.2673705946 C3 -0.0094750000 2 C6_0 C -0.1554513780 0.6495790124 0.2358472412 C3 -0.1201610000 2 H7_0 H -0.2533244988 0.4093746113 0.2848036124 H 0.1201610000 0 O0_0 O -0.0693324768 0.4964228095 0.3412690970 O1 -0.3770620000 2 O1_0 O -0.1703330418 0.2469355528 0.3943998611 O1 -0.3770620000 2 C5_0 C -0.0945956619 0.7445486053 0.2285232773 C3 -0.1201610000 2 H4_0 H -0.0403913157 0.7311550787 0.2631530239 H 0.1201610000 0 H6_0 H -0.1621595875 0.7149350211 0.2054423476 H 0.1201610000 0 H5_0 H -0.0542838921 0.8848337829 0.1930604607 H 0.1201610000 0 O0_1 O -0.3959396954 0.2908326459 0.2759009063 O1 -0.3770620000 2 N1_1 N -0.3484952779 0.3673295915 0.2282852038 N 0.6580224000 2 O1_1 O -0.2948922621 0.5233225129 0.2156103273 O1 -0.3770620000 2 C3_1 C -0.3553471788 0.2802766834 0.1872414551 C3 -0.3694294000 2 C2_1 C -0.3033922594 0.3581912955 0.1315421751 C3 0.4659746000 2 C4_1 C -0.4169576117 0.1161974937 0.2041526230 C3 -0.0094750000 2 N0_1 N -0.2422553160 0.5065130842 0.1145327655 N -0.5066723000 2 C7_1 C -0.3188585499 0.2743412636 0.0959661319 C3 -0.1393062000 2 C5_1 C -0.4295890951 0.0325807206 0.1679643921 C3 -0.1201610000 2 H4_1 H -0.4539906051 0.0563540667 0.2466060371 H 0.1201610000 0 C8_1 C -0.1820546117 0.5558265559 0.0637088519 C3 0.4517458000 2 H0_1 H -0.2410374279 0.5607000559 0.1463189738 H 0.3325750000 0 C6_1 C -0.3798520895 0.1152961880 0.1135298528 C3 -0.1201610000 2 H7_1 H -0.2837020948 0.3453676673 0.0538841171 H 0.1201610000 0 H5_1 H -0.4775602196 -0.0934377497 0.1815540232 H 0.1201610000 0 S0_1 S -0.1639276845 0.4182269837 0.0038866743 S2 -0.0456008000 3 C9_1 C -0.1236301917 0.7131088065 0.0539691726 C3 -0.4854364000 2 H6_1 H -0.3880442419 0.0533138320 0.0838495950 H 0.1201610000 0 C11_1 C -0.0787352315 0.5559445710 -0.0336847826 C3 0.0995224000 2 C0_1 C -0.1233907816 0.8688126314 0.0943480820 C2 0.5043514000 1 C10_1 C -0.0654349165 0.7064215445 -0.0014591367 C3 -0.1193350000 2 C1_1 C -0.0306818198 0.5006977333 -0.0927487695 C4 -0.1639421000 3 N2_1 N -0.1232690556 1.0084631141 0.1273550628 N -0.4826460000 1 H8_1 H -0.0151122769 0.8106536989 -0.0170472756 H 0.1201610000 0 H1_1 H -0.0231386039 0.2292402728 -0.1024205985 H 0.0677642000 0 H2_1 H -0.0504346011 0.6128528242 -0.1131954157 H 0.0677642000 0 H3_1 H 0.0197537252 0.6139239120 -0.1090790932 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_344 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.1961952597 _cell_length_b 14.8773429542 _cell_length_c 7.6377471262 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.1737813644 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1226785616 -0.2131364099 0.6449769627 S2 -0.0456008000 3 C8_0 C 0.1354267993 -0.3272219966 0.6630499226 C3 0.4517458000 2 C11_0 C 0.0539581743 -0.2282413525 0.5458478848 C3 0.0995224000 2 N0_0 N 0.1849449152 -0.3670536272 0.7335927643 N -0.5066723000 2 C9_0 C 0.0863362244 -0.3750778698 0.5965688449 C3 -0.4854364000 2 C1_0 C 0.0197766960 -0.1477592735 0.4879812343 C4 -0.1639421000 3 C10_0 C 0.0406736104 -0.3176832855 0.5295410582 C3 -0.1193350000 2 C2_0 C 0.2411844714 -0.3329967735 0.7761104503 C3 0.4659746000 2 H0_0 H 0.1811230062 -0.4351980795 0.7600005910 H 0.3325750000 0 C0_0 C 0.0835757041 -0.4697980048 0.5943267220 C2 0.5043514000 1 H1_0 H -0.0033751908 -0.1086666143 0.6001457200 H 0.0677642000 0 H2_0 H -0.0172356717 -0.1689966542 0.4081712959 H 0.0677642000 0 H3_0 H 0.0523609922 -0.1022215553 0.4077056299 H 0.0677642000 0 H8_0 H 0.0000964222 -0.3440028497 0.4706092500 H 0.1201610000 0 C3_0 C 0.2844139486 -0.3889955026 0.8579732248 C3 -0.3694294000 2 C7_0 C 0.2601734929 -0.2428123743 0.7435239291 C3 -0.1393062000 2 N2_0 N 0.0818703271 -0.5484994916 0.5934090678 N -0.4826460000 1 N1_0 N 0.2720855126 -0.4817039775 0.8972790938 N 0.6580224000 2 C4_0 C 0.3416064819 -0.3541787856 0.9060948378 C3 -0.0094750000 2 C6_0 C 0.3164179299 -0.2099955311 0.7926591217 C3 -0.1201610000 2 H7_0 H 0.2308565895 -0.1973151432 0.6764592677 H 0.1201610000 0 O0_0 O 0.2223128509 -0.5179596685 0.8519709542 O1 -0.3770620000 2 O1_0 O 0.3102459650 -0.5257519911 0.9758506820 O1 -0.3770620000 2 C5_0 C 0.3576107004 -0.2652945346 0.8754906585 C3 -0.1201610000 2 H4_0 H 0.3717305518 -0.3998107531 0.9702137596 H 0.1201610000 0 H6_0 H 0.3289552883 -0.1400543727 0.7657825773 H 0.1201610000 0 H5_0 H 0.4009883742 -0.2369340273 0.9154608994 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_345 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7840953457 _cell_length_b 8.4272832342 _cell_length_c 20.4718861271 _cell_angle_alpha 83.8456747572 _cell_angle_beta 91.6467564078 _cell_angle_gamma 62.9382714780 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6285101710 0.1158537864 0.6951426648 S2 -0.0456008000 3 C8_0 C 0.6867397674 -0.0971437328 0.6766348251 C3 0.4517458000 2 C11_0 C 0.5808248761 0.2094435215 0.6128585653 C3 0.0995224000 2 N0_0 N 0.7287865728 -0.2472082236 0.7206389208 N -0.5066723000 2 C9_0 C 0.6765575477 -0.0952122368 0.6079348714 C3 -0.4854364000 2 C1_0 C 0.5146539960 0.4055078311 0.5942792305 C4 -0.1639421000 3 C10_0 C 0.6135416850 0.0805075818 0.5727784007 C3 -0.1193350000 2 C2_0 C 0.7574931959 -0.2777733400 0.7880820035 C3 0.4659746000 2 H0_0 H 0.7360152032 -0.3587464311 0.7014701439 H 0.3325750000 0 C0_0 C 0.7279000780 -0.2500656289 0.5769164456 C2 0.5043514000 1 H1_0 H 0.6368006062 0.4343783463 0.5851204382 H 0.0677642000 0 H2_0 H 0.4373915398 0.4826527196 0.6332015005 H 0.0677642000 0 H3_0 H 0.4161195496 0.4531507881 0.5490326929 H 0.0677642000 0 H8_0 H 0.5919492657 0.1095439199 0.5192874782 H 0.1201610000 0 C3_0 C 0.7822422648 -0.4446507441 0.8233272641 C3 -0.3694294000 2 C7_0 C 0.7662359422 -0.1511457021 0.8263458892 C3 -0.1393062000 2 N2_0 N 0.7725414779 -0.3768732864 0.5496901335 N -0.4826460000 1 N1_0 N 0.7745900389 -0.5838641483 0.7909683935 N 0.6580224000 2 C4_0 C 0.8155004621 -0.4787226070 0.8924738242 C3 -0.0094750000 2 C6_0 C 0.7960438663 -0.1865019889 0.8944035111 C3 -0.1201610000 2 H7_0 H 0.7552293039 -0.0248100845 0.8024520630 H 0.1201610000 0 O0_0 O 0.7470052981 -0.5613439784 0.7283874384 O1 -0.3770620000 2 O1_0 O 0.7934462581 -0.7243759300 0.8244181301 O1 -0.3770620000 2 C5_0 C 0.8210841892 -0.3507497998 0.9280744162 C3 -0.1201610000 2 H4_0 H 0.8401473520 -0.6099434063 0.9163027686 H 0.1201610000 0 H6_0 H 0.8037998004 -0.0868007449 0.9224749814 H 0.1201610000 0 H5_0 H 0.8470748558 -0.3762607660 0.9815588432 H 0.1201610000 0 N1_1 N 0.1589719822 0.2973473988 0.7114348698 N 0.6580224000 2 O0_1 O 0.1870430101 0.2743839012 0.7739814635 O1 -0.3770620000 2 O1_1 O 0.1393498215 0.4379128196 0.6780482153 O1 -0.3770620000 2 C3_1 C 0.1514397647 0.1577817058 0.6790441702 C3 -0.3694294000 2 C2_1 C 0.1756877692 -0.0089138646 0.7144304097 C3 0.4659746000 2 C4_1 C 0.1188100401 0.1919558302 0.6099542662 C3 -0.0094750000 2 N0_1 N 0.2045791935 -0.0396107650 0.7820250813 N -0.5066723000 2 C7_1 C 0.1662922659 -0.1352194875 0.6761648693 C3 -0.1393062000 2 C5_1 C 0.1115074634 0.0644295529 0.5744181280 C3 -0.1201610000 2 H4_1 H 0.0980943204 0.3212400971 0.5854267758 H 0.1201610000 0 C8_1 C 0.2440950158 -0.1887618827 0.8262696290 C3 0.4517458000 2 H0_1 H 0.1973218354 0.0719623214 0.8011205581 H 0.3325750000 0 C6_1 C 0.1360346920 -0.0995711774 0.6080701713 C3 -0.1201610000 2 H7_1 H 0.1771737946 -0.2615669579 0.6999895427 H 0.1201610000 0 H5_1 H 0.0859504303 0.0926380172 0.5209258662 H 0.1201610000 0 S0_1 S 0.3052676644 -0.4025078789 0.8078001054 S2 -0.0456008000 3 C9_1 C 0.2485356086 -0.1893228011 0.8948881416 C3 -0.4854364000 2 H6_1 H 0.1295444662 -0.2016048357 0.5809591522 H 0.1201610000 0 C11_1 C 0.3451187448 -0.4944415815 0.8902751884 C3 0.0995224000 2 C0_1 C 0.1943921326 -0.0342347288 0.9259539983 C2 0.5043514000 1 C10_1 C 0.3077652370 -0.3643089779 0.9301705237 C3 -0.1193350000 2 C1_1 C 0.4092258062 -0.6902218285 0.9086033541 C4 -0.1639421000 3 N2_1 N 0.1470607950 0.0932617300 0.9528831343 N -0.4826460000 1 H8_1 H 0.3201723509 -0.3905241023 0.9837349420 H 0.1201610000 0 H1_1 H 0.2909999890 -0.7245449027 0.8999407683 H 0.0677642000 0 H2_1 H 0.5286271272 -0.7713173284 0.8802844820 H 0.0677642000 0 H3_1 H 0.4593433634 -0.7297331668 0.9612211013 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_346 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.0360627711 _cell_length_b 19.0537045534 _cell_length_c 30.6772546263 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.6622865131 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5712422872 0.2108438633 -0.8277028669 S2 -0.0456008000 3 C8_0 C -0.3923147744 0.1934431181 -0.7765626267 C3 0.4517458000 2 C11_0 C -0.7145483969 0.2926931068 -0.8122419334 C3 0.0995224000 2 N0_0 N -0.2147939406 0.1347097429 -0.7642994835 N -0.5066723000 2 C9_0 C -0.4475711145 0.2497152942 -0.7482685261 C3 -0.4854364000 2 C1_0 C -0.8914051802 0.3385162080 -0.8448947873 C4 -0.1639421000 3 C10_0 C -0.6309260594 0.3053691203 -0.7692744865 C3 -0.1193350000 2 C2_0 C -0.1549604969 0.0734934947 -0.7858178320 C3 0.4659746000 2 H0_0 H -0.0998748748 0.1348638668 -0.7333537336 H 0.3325750000 0 C0_0 C -0.3239291039 0.2534757300 -0.7045817294 C2 0.5043514000 1 H1_0 H -1.0059674390 0.3827058860 -0.8283479449 H 0.0677642000 0 H2_0 H -1.0866787951 0.3103020021 -0.8637569337 H 0.0677642000 0 H3_0 H -0.7196861643 0.3591071060 -0.8685573099 H 0.0677642000 0 H8_0 H -0.6979753424 0.3533703117 -0.7526624236 H 0.1201610000 0 C3_0 C 0.0369715333 0.0188778828 -0.7645151476 C3 -0.3694294000 2 C7_0 C -0.2771694317 0.0594208762 -0.8289080678 C3 -0.1393062000 2 N2_0 N -0.2189541513 0.2596268187 -0.6685104200 N -0.4826460000 1 N1_0 N 0.2035447230 0.0281553967 -0.7226033127 N 0.6580224000 2 C4_0 C 0.0757705540 -0.0466512716 -0.7846445613 C3 -0.0094750000 2 C6_0 C -0.2297644273 -0.0050476911 -0.8483623724 C3 -0.1201610000 2 H7_0 H -0.4157983241 0.0989128448 -0.8476528400 H 0.1201610000 0 O0_0 O 0.1766847204 0.0861158004 -0.7027915758 O1 -0.3770620000 2 O1_0 O 0.3769758638 -0.0205753904 -0.7066477991 O1 -0.3770620000 2 C5_0 C -0.0595489266 -0.0595566910 -0.8260046044 C3 -0.1201610000 2 H4_0 H 0.2184034023 -0.0863322190 -0.7665508588 H 0.1201610000 0 H6_0 H -0.3307411595 -0.0129175366 -0.8815638110 H 0.1201610000 0 H5_0 H -0.0323978673 -0.1111997203 -0.8406706793 H 0.1201610000 0 O0_1 O -0.8983442003 0.2085460586 -0.9332936043 O1 -0.3770620000 2 N1_1 N -0.7459959279 0.1554499723 -0.9470580795 N 0.6580224000 2 O1_1 O -0.6917054499 0.1029578535 -0.9234220856 O1 -0.3770620000 2 C3_1 C -0.6375232524 0.1553412671 -0.9909816939 C3 -0.3694294000 2 C2_1 C -0.7109405198 0.2114000725 -1.0212645297 C3 0.4659746000 2 C4_1 C -0.4610677250 0.0957404478 -1.0037606872 C3 -0.0094750000 2 N0_1 N -0.8779916757 0.2697289560 -1.0083342423 N -0.5066723000 2 C7_1 C -0.6023978801 0.2023525371 -1.0641423101 C3 -0.1393062000 2 C5_1 C -0.3572224542 0.0889809548 -1.0458064304 C3 -0.1201610000 2 H4_1 H -0.4090129388 0.0555829769 -0.9791943082 H 0.1201610000 0 C8_1 C -0.9723862165 0.3302020182 -1.0299456173 C3 0.4517458000 2 H0_1 H -0.9311749147 0.2666423169 -0.9756269727 H 0.3325750000 0 C6_1 C -0.4304865959 0.1431096193 -1.0759515251 C3 -0.1201610000 2 H7_1 H -0.6537193721 0.2420808840 -1.0889648472 H 0.1201610000 0 H5_1 H -0.2191382263 0.0426710140 -1.0552575244 H 0.1201610000 0 S0_1 S -0.9041748376 0.3525354658 -1.0833588487 S2 -0.0456008000 3 C9_1 C -1.1427728642 0.3846000079 -1.0096668581 C3 -0.4854364000 2 H6_1 H -0.3502220756 0.1398324104 -1.1093064467 H 0.1201610000 0 C11_1 C -1.0906616228 0.4341477701 -1.0787188894 C3 0.0995224000 2 C0_1 C -1.2594125673 0.3798220173 -0.9672187828 C2 0.5043514000 1 C10_1 C -1.2041174478 0.4432363258 -1.0377892873 C3 -0.1193350000 2 C1_1 C -1.1227580167 0.4831706528 -1.1163822225 C4 -0.1639421000 3 N2_1 N -1.3696003947 0.3756330734 -0.9326571366 N -0.4826460000 1 H8_1 H -1.3335319536 0.4903729553 -1.0281796217 H 0.1201610000 0 H1_1 H -1.2652317680 0.4599742031 -1.1441495019 H 0.0677642000 0 H2_1 H -1.2535201833 0.5303584776 -1.1061369428 H 0.0677642000 0 H3_1 H -0.8804427754 0.4991356009 -1.1278972038 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_347 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.2437850512 _cell_length_b 8.4991231268 _cell_length_c 24.3532822916 _cell_angle_alpha 90.0000000000 _cell_angle_beta 67.8255649864 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7538246348 0.0587310617 0.5493677678 S2 -0.0456008000 3 C8_0 C -0.7322872682 -0.1303703210 0.5212316949 C3 0.4517458000 2 C11_0 C -0.8377153889 0.1122100831 0.5086804389 C3 0.0995224000 2 N0_0 N -0.6773791942 -0.2509084434 0.5384151151 N -0.5066723000 2 C9_0 C -0.7883303080 -0.1498514162 0.4809609548 C3 -0.4854364000 2 C1_0 C -0.8856094886 0.2748051990 0.5128075604 C4 -0.1639421000 3 C10_0 C -0.8481177290 -0.0107543682 0.4747065964 C3 -0.1193350000 2 C2_0 C -0.5955737588 -0.2492447845 0.5643008488 C3 0.4659746000 2 H0_0 H -0.6981762357 -0.3646181144 0.5307195001 H 0.3325750000 0 C0_0 C -0.7841688256 -0.2898719124 0.4492399225 C2 0.5043514000 1 H1_0 H -0.9294953089 0.3120977719 0.5591421861 H 0.0677642000 0 H2_0 H -0.9499425591 0.2796978986 0.4914349201 H 0.0677642000 0 H3_0 H -0.8157879980 0.3605395961 0.4905012448 H 0.0677642000 0 H8_0 H -0.8964129468 -0.0034685229 0.4454313603 H 0.1201610000 0 C3_0 C -0.5548387387 -0.3940040114 0.5803070792 C3 -0.3694294000 2 C7_0 C -0.5460367379 -0.1087850017 0.5757912870 C3 -0.1393062000 2 N2_0 N -0.7810778718 -0.4051555712 0.4222857973 N -0.4826460000 1 N1_0 N -0.5952933028 -0.5452758872 0.5697902511 N 0.6580224000 2 C4_0 C -0.4696454023 -0.3932175910 0.6061405086 C3 -0.0094750000 2 C6_0 C -0.4639408701 -0.1108783354 0.6022736590 C3 -0.1201610000 2 H7_0 H -0.5713710409 0.0039865982 0.5630243461 H 0.1201610000 0 O0_0 O -0.6750716745 -0.5526563582 0.5483802062 O1 -0.3770620000 2 O1_0 O -0.5514738057 -0.6669462268 0.5815794909 O1 -0.3770620000 2 C5_0 C -0.4252078365 -0.2534377152 0.6177596059 C3 -0.1201610000 2 H4_0 H -0.4384585601 -0.5058831251 0.6155088213 H 0.1201610000 0 H6_0 H -0.4279659268 -0.0003318864 0.6107230487 H 0.1201610000 0 H5_0 H -0.3595172708 -0.2532403991 0.6378560784 H 0.1201610000 0 H7_1 H -0.9413715449 -0.0269823714 0.6908956718 H 0.1201610000 0 C7_1 C -0.9649837010 -0.1398463608 0.6773867581 C3 -0.1393062000 2 C2_1 C -0.9095404634 -0.2789436734 0.6854163872 C3 0.4659746000 2 C6_1 C -1.0514837818 -0.1431760980 0.6537382207 C3 -0.1201610000 2 N0_1 N -0.8247478440 -0.2787304762 0.7095146255 N -0.5066723000 2 C3_1 C -0.9478733204 -0.4236700232 0.6679961980 C3 -0.3694294000 2 C5_1 C -1.0877219591 -0.2855166500 0.6368011006 C3 -0.1201610000 2 H6_1 H -1.0934589066 -0.0332166442 0.6495575870 H 0.1201610000 0 C8_1 C -0.7699577086 -0.1563025642 0.7258597163 C3 0.4517458000 2 H0_1 H -0.7973318425 -0.3914582702 0.7137719365 H 0.3325750000 0 N1_1 N -0.9005301425 -0.5738945082 0.6744843532 N 0.6580224000 2 C4_1 C -1.0363739612 -0.4241790352 0.6443253371 C3 -0.0094750000 2 H5_1 H -1.1565328439 -0.2887539516 0.6187543875 H 0.1201610000 0 S0_1 S -0.7605981232 0.0359816274 0.7012275755 S2 -0.0456008000 3 C9_1 C -0.7032769202 -0.1751312130 0.7612632422 C3 -0.4854364000 2 O0_1 O -0.9430261131 -0.6961443274 0.6623869232 O1 -0.3770620000 2 O1_1 O -0.8162494042 -0.5793264593 0.6926916298 O1 -0.3770620000 2 H4_1 H -1.0646463816 -0.5362207678 0.6326843347 H 0.1201610000 0 C11_1 C -0.6647847885 0.0897730772 0.7352742815 C3 0.0995224000 2 C0_1 C -0.6987722895 -0.3156224721 0.7910240093 C2 0.5043514000 1 C10_1 C -0.6432301298 -0.0342928936 0.7654400564 C3 -0.1193350000 2 C1_1 C -0.6182014744 0.2530458173 0.7300375338 C4 -0.1639421000 3 N2_1 N -0.6957389507 -0.4306789796 0.8169507394 N -0.4826460000 1 H8_1 H -0.5868111507 -0.0261764665 0.7906656652 H 0.1201610000 0 H1_1 H -0.6883612679 0.3386448040 0.7515914698 H 0.0677642000 0 H2_1 H -0.5546536873 0.2600315391 0.7517832399 H 0.0677642000 0 H3_1 H -0.5742577816 0.2883933929 0.6833931217 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_348 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8585293896 _cell_length_b 14.8198299591 _cell_length_c 20.7981471069 _cell_angle_alpha 97.4280076697 _cell_angle_beta 93.5342001187 _cell_angle_gamma 90.7256847850 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2534571932 0.1169097866 0.3249048186 S2 -0.0456008000 3 C8_0 C 0.1041659321 0.2202506322 0.3055239008 C3 0.4517458000 2 C11_0 C 0.1749300147 0.1445361938 0.4062698910 C3 0.0995224000 2 N0_0 N 0.1215282565 0.2500861698 0.2458076338 N -0.5066723000 2 C9_0 C -0.0051013875 0.2737266530 0.3606772104 C3 -0.4854364000 2 C1_0 C 0.2454618542 0.0778483833 0.4530520250 C4 -0.1639421000 3 C10_0 C 0.0400874192 0.2297023823 0.4177574176 C3 -0.1193350000 2 C2_0 C 0.1386868161 0.1982480614 0.1862091733 C3 0.4659746000 2 H0_0 H 0.1685520930 0.3184770052 0.2442947314 H 0.3325750000 0 C0_0 C -0.1540661259 0.3595617399 0.3582136946 C2 0.5043514000 1 H1_0 H 0.1461503026 0.1032082518 0.5002232428 H 0.0677642000 0 H2_0 H 0.5244735251 0.0658602122 0.4603961839 H 0.0677642000 0 H3_0 H 0.1191205690 0.0118111112 0.4350203815 H 0.0677642000 0 H8_0 H -0.0339423134 0.2598507251 0.4652911486 H 0.1201610000 0 C3_0 C 0.2669154685 0.2360595294 0.1321828952 C3 -0.3694294000 2 C7_0 C 0.0294307409 0.1059067602 0.1755606526 C3 -0.1393062000 2 N2_0 N -0.2849689313 0.4299791034 0.3554788841 N -0.4826460000 1 N1_0 N 0.3797827088 0.3294403763 0.1366214849 N 0.6580224000 2 C4_0 C 0.2957621729 0.1815380539 0.0723775997 C3 -0.0094750000 2 C6_0 C 0.0545915124 0.0536985049 0.1159837318 C3 -0.1201610000 2 H7_0 H -0.0863132509 0.0758015950 0.2144409515 H 0.1201610000 0 O0_0 O 0.3207099984 0.3838232642 0.1865601956 O1 -0.3770620000 2 O1_0 O 0.5357559649 0.3547230559 0.0909842390 O1 -0.3770620000 2 C5_0 C 0.1942852085 0.0909582721 0.0641603017 C3 -0.1201610000 2 H4_0 H 0.4004518418 0.2121490202 0.0328072062 H 0.1201610000 0 H6_0 H -0.0418340920 -0.0165131932 0.1095732157 H 0.1201610000 0 H5_0 H 0.2209822923 0.0498348969 0.0175487484 H 0.1201610000 0 N2_1 N 0.6975811110 -0.0691575133 0.3516324782 N -0.4826460000 1 C0_1 C 0.5773367150 -0.1416817091 0.3536446219 C2 0.5043514000 1 C9_1 C 0.4363219828 -0.2291988951 0.3558018673 C3 -0.4854364000 2 C8_1 C 0.3026163592 -0.2860108310 0.3002759464 C3 0.4517458000 2 C10_1 C 0.4208890673 -0.2712460209 0.4135668489 C3 -0.1193350000 2 S0_1 S 0.1647787106 -0.3891052349 0.3211168469 S2 -0.0456008000 3 N0_1 N 0.2978167424 -0.2599698089 0.2393139583 N -0.5066723000 2 C11_1 C 0.2805604188 -0.3575229013 0.4030826351 C3 0.0995224000 2 H8_1 H 0.5144524514 -0.2381600978 0.4613155717 H 0.1201610000 0 C2_1 C 0.1816311911 -0.3031163334 0.1794799428 C3 0.4659746000 2 H0_1 H 0.4074649348 -0.1966403731 0.2356190933 H 0.3325750000 0 C1_1 C 0.2259463264 -0.4213591301 0.4514854675 C4 -0.1639421000 3 C3_1 C 0.2279256822 -0.2602952105 0.1223636260 C3 -0.3694294000 2 C7_1 C 0.0149971855 -0.3896752701 0.1699647056 C3 -0.1393062000 2 H1_1 H 0.3502109835 -0.3931173596 0.4988483121 H 0.0677642000 0 H2_1 H 0.3386708246 -0.4878041914 0.4363219784 H 0.0677642000 0 H3_1 H -0.0510799140 -0.4333976870 0.4573055238 H 0.0677642000 0 N1_1 N 0.4075731795 -0.1745373373 0.1244504289 N 0.6580224000 2 C4_1 C 0.1056838157 -0.3029894973 0.0606929679 C3 -0.0094750000 2 C6_1 C -0.1020222930 -0.4306991708 0.1087696991 C3 -0.1201610000 2 H7_1 H -0.0251357118 -0.4259432076 0.2111876420 H 0.1201610000 0 O0_1 O 0.5229430849 -0.1323340697 0.1787408769 O1 -0.3770620000 2 O1_1 O 0.4512913586 -0.1429227219 0.0727131106 O1 -0.3770620000 2 C5_1 C -0.0598873947 -0.3871912771 0.0534909661 C3 -0.1201610000 2 H4_1 H 0.1463861472 -0.2679101252 0.0189525458 H 0.1201610000 0 H6_1 H -0.2307427813 -0.4973870078 0.1043748466 H 0.1201610000 0 H5_1 H -0.1573081049 -0.4185835613 0.0054364665 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_349 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.7732831998 _cell_length_b 3.8824123449 _cell_length_c 15.1727340038 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.3312460978 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0443169158 0.5589527141 0.9118035639 S2 -0.0456008000 3 C8_0 C 0.0490661827 0.4388975929 1.0186287552 C3 0.4517458000 2 C11_0 C 0.0238899333 0.4226586052 0.9208767387 C3 0.0995224000 2 N0_0 N 0.0637883111 0.4820025142 1.0626034379 N -0.5066723000 2 C9_0 C 0.0351882412 0.2906667497 1.0590719051 C3 -0.4854364000 2 C1_0 C 0.0121420049 0.4570610630 0.8453137867 C4 -0.1639421000 3 C10_0 C 0.0210157709 0.2866957350 1.0025377727 C3 -0.1193350000 2 C2_0 C 0.0785631241 0.6246388857 1.0379367681 C3 0.4659746000 2 H0_0 H 0.0640705059 0.4072053803 1.1282962720 H 0.3325750000 0 C0_0 C 0.0356745493 0.1575579372 1.1453072898 C2 0.5043514000 1 H1_0 H 0.0001323595 0.3450067778 0.8629911026 H 0.0677642000 0 H2_0 H 0.0169067830 0.3240639558 0.7868149585 H 0.0677642000 0 H3_0 H 0.0101737436 0.7275585877 0.8267814644 H 0.0677642000 0 H8_0 H 0.0090791897 0.1853749024 1.0226670791 H 0.1201610000 0 C3_0 C 0.0916318151 0.6637976490 1.1016109882 C3 -0.3694294000 2 C7_0 C 0.0818596723 0.7392152756 0.9513905000 C3 -0.1393062000 2 N2_0 N 0.0364374664 0.0428646728 1.2166695120 N -0.4826460000 1 N1_0 N 0.0902282607 0.5490675756 1.1912206325 N 0.6580224000 2 C4_0 C 0.1067983001 0.8142254189 1.0779163158 C3 -0.0094750000 2 C6_0 C 0.0968890539 0.8867884417 0.9295529853 C3 -0.1201610000 2 H7_0 H 0.0726842709 0.7067107886 0.8993229598 H 0.1201610000 0 O0_0 O 0.0771821113 0.3953718163 1.2156466609 O1 -0.3770620000 2 O1_0 O 0.1019825098 0.5991941163 1.2432648870 O1 -0.3770620000 2 C5_0 C 0.1095110918 0.9261014679 0.9928334129 C3 -0.1201610000 2 H4_0 H 0.1162638427 0.8382929028 1.1288232821 H 0.1201610000 0 H6_0 H 0.0988047596 0.9714067370 0.8619413318 H 0.1201610000 0 H5_0 H 0.1213122166 1.0419350706 0.9751608000 H 0.1201610000 0 H2_1 H 0.1248415228 0.8138918073 0.7787025542 H 0.0677642000 0 C1_1 C 0.1366677116 0.9328852243 0.7975358993 C4 -0.1639421000 3 C11_1 C 0.1486276658 0.8978858422 0.7236952596 C3 0.0995224000 2 H1_1 H 0.1414439672 0.8058054951 0.8571836730 H 0.0677642000 0 H3_1 H 0.1343877475 1.2043335123 0.8138762241 H 0.0677642000 0 S0_1 S 0.1690285594 1.0324863389 0.7361249988 S2 -0.0456008000 3 C10_1 C 0.1460019895 0.7650356062 0.6412678143 C3 -0.1193350000 2 C8_1 C 0.1741278345 0.9166190348 0.6297562706 C3 0.4517458000 2 C9_1 C 0.1603194341 0.7737461484 0.5865682066 C3 -0.4854364000 2 H8_1 H 0.1342240640 0.6571319832 0.6197870451 H 0.1201610000 0 N0_1 N 0.1892521554 0.9458541756 0.5899561020 N -0.5066723000 2 C0_1 C 0.1609435979 0.6484864068 0.4996246151 C2 0.5043514000 1 C2_1 C 0.2042070255 1.0674993317 0.6196821478 C3 0.4659746000 2 H0_1 H 0.1902435170 0.8455452410 0.5267748087 H 0.3325750000 0 N2_1 N 0.1616906462 0.5428861446 0.4273892569 N -0.4826460000 1 C3_1 C 0.2186543964 1.0342324214 0.5657028137 C3 -0.3694294000 2 C7_1 C 0.2064140073 1.2262984662 0.7027358069 C3 -0.1393062000 2 N1_1 N 0.2183356216 0.8724713516 0.4805344509 N 0.6580224000 2 C4_1 C 0.2341352689 1.1518504823 0.5956384826 C3 -0.0094750000 2 C6_1 C 0.2217646125 1.3446486916 0.7304551437 C3 -0.1201610000 2 H7_1 H 0.1959538109 1.2602913208 0.7466694166 H 0.1201610000 0 O0_1 O 0.2314761041 0.8442903776 0.4384388712 O1 -0.3770620000 2 O1_1 O 0.2047512755 0.7582952350 0.4499153328 O1 -0.3770620000 2 C5_1 C 0.2357687442 1.3083274915 0.6769307829 C3 -0.1201610000 2 H4_1 H 0.2448058437 1.1115379826 0.5536876203 H 0.1201610000 0 H6_1 H 0.2228138750 1.4626491155 0.7953823857 H 0.1201610000 0 H5_1 H 0.2478201177 1.4024449680 0.6984607770 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_350 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 30.6808632239 _cell_length_b 3.8969910381 _cell_length_c 22.5398404858 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.1063002124 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3893024125 0.9656474995 -0.6746029403 S2 -0.0456008000 3 C8_0 C 0.4504636179 1.0172376025 -0.6930244793 C3 0.4517458000 2 C11_0 C 0.3664144839 1.1541167390 -0.5951245981 C3 0.0995224000 2 N0_0 N 0.4924265479 0.9150443250 -0.7503299274 N -0.5066723000 2 C9_0 C 0.4526759832 1.1815538605 -0.6390504007 C3 -0.4854364000 2 C1_0 C 0.3118062065 1.1906966653 -0.5493667035 C4 -0.1639421000 3 C10_0 C 0.4045129839 1.2571427912 -0.5840466953 C3 -0.1193350000 2 C2_0 C 0.4992455435 0.7471943639 -0.8075352850 C3 0.4659746000 2 H0_0 H 0.5263296138 0.9637245097 -0.7520491077 H 0.3325750000 0 C0_0 C 0.4979659564 1.2591352025 -0.6405168882 C2 0.5043514000 1 H1_0 H 0.2932445391 0.9400423114 -0.5343237373 H 0.0677642000 0 H2_0 H 0.2942302975 1.3329294979 -0.5742912340 H 0.0677642000 0 H3_0 H 0.3050697527 1.3296240139 -0.5033102035 H 0.0677642000 0 H8_0 H 0.3987659439 1.3898983782 -0.5383624531 H 0.1201610000 0 C3_0 C 0.5486703861 0.6603139676 -0.8590169902 C3 -0.3694294000 2 C7_0 C 0.4597717929 0.6520554933 -0.8196174939 C3 -0.1393062000 2 N2_0 N 0.5361472441 1.3212303590 -0.6429179908 N -0.4826460000 1 N1_0 N 0.5923410245 0.7489616828 -0.8541727605 N 0.6580224000 2 C4_0 C 0.5565242079 0.4870225786 -0.9180793729 C3 -0.0094750000 2 C6_0 C 0.4683942636 0.4832269796 -0.8784166428 C3 -0.1201610000 2 H7_0 H 0.4215373591 0.7131177321 -0.7826807764 H 0.1201610000 0 O0_0 O 0.5878668836 0.9161018892 -0.8032409600 O1 -0.3770620000 2 O1_0 O 0.6340959513 0.6630057284 -0.9007148446 O1 -0.3770620000 2 C5_0 C 0.5169969141 0.3994411633 -0.9281533495 C3 -0.1201610000 2 H4_0 H 0.5944604832 0.4231369079 -0.9556231164 H 0.1201610000 0 H6_0 H 0.4366881911 0.4141892761 -0.8853320018 H 0.1201610000 0 H5_0 H 0.5240989702 0.2632634156 -0.9740803764 H 0.1201610000 0 N2_1 N 0.2841900186 0.6446993844 -0.6553590816 N -0.4826460000 1 C0_1 C 0.2483955469 0.5125517728 -0.6508688794 C2 0.5043514000 1 C9_1 C 0.2048729762 0.3655391304 -0.6458922814 C3 -0.4854364000 2 C8_1 C 0.2030310358 0.2071335613 -0.7005996872 C3 0.4517458000 2 C10_1 C 0.1572730921 0.3778463594 -0.5866060985 C3 -0.1193350000 2 S0_1 S 0.1425682891 0.0918760896 -0.6779900413 S2 -0.0456008000 3 N0_1 N 0.2448810155 0.1558805975 -0.7617705219 N -0.5066723000 2 C11_1 C 0.1197565737 0.2417956179 -0.5955416545 C3 0.0995224000 2 H8_1 H 0.1511768344 0.4891838026 -0.5390237833 H 0.1201610000 0 C2_1 C 0.2520724021 0.0057806081 -0.8206719635 C3 0.4659746000 2 H0_1 H 0.2783348046 0.2394028559 -0.7658166156 H 0.3325750000 0 C1_1 C 0.0657468841 0.2235907422 -0.5450752556 C4 -0.1639421000 3 C3_1 C 0.3012749400 -0.0136319379 -0.8777001081 C3 -0.3694294000 2 C7_1 C 0.2130906674 -0.1360876506 -0.8292867116 C3 -0.1393062000 2 H1_1 H 0.0433197837 0.3662757999 -0.5627438918 H 0.0677642000 0 H2_1 H 0.0596504086 0.3352196497 -0.4969246512 H 0.0677642000 0 H3_1 H 0.0517492464 -0.0410368321 -0.5356567377 H 0.0677642000 0 N1_1 N 0.3444015657 0.1217959639 -0.8765570678 N 0.6580224000 2 C4_1 C 0.3092437025 -0.1629076744 -0.9388545154 C3 -0.0094750000 2 C6_1 C 0.2219390168 -0.2868040736 -0.8897413096 C3 -0.1201610000 2 H7_1 H 0.1749819130 -0.1290362535 -0.7880375986 H 0.1201610000 0 O0_1 O 0.3859336285 0.0985776616 -0.9283255599 O1 -0.3770620000 2 O1_1 O 0.3395819188 0.2652223202 -0.8232016258 O1 -0.3770620000 2 C5_1 C 0.2702073517 -0.2992352005 -0.9452939356 C3 -0.1201610000 2 H4_1 H 0.3469830417 -0.1676459028 -0.9809533054 H 0.1201610000 0 H6_1 H 0.1906545511 -0.3968583230 -0.8933899562 H 0.1201610000 0 H5_1 H 0.2772375530 -0.4152319326 -0.9930142131 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_351 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9435149345 _cell_length_b 7.2613455341 _cell_length_c 40.9676479591 _cell_angle_alpha 91.5443446357 _cell_angle_beta 88.2676369558 _cell_angle_gamma 89.9524856528 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7017036471 0.0004401824 0.3381565262 S2 -0.0456008000 3 C8_0 C 0.8453902683 -0.2145318834 0.3484158902 C3 0.4517458000 2 C11_0 C 0.8488463495 -0.0265403168 0.2979085013 C3 0.0995224000 2 N0_0 N 0.8069968049 -0.2967138918 0.3780029484 N -0.5066723000 2 C9_0 C 1.0105998512 -0.3019692956 0.3213697260 C3 -0.4854364000 2 C1_0 C 0.7942096292 0.1201976286 0.2738812110 C4 -0.1639421000 3 C10_0 C 1.0071032990 -0.1930667069 0.2928869574 C3 -0.1193350000 2 C2_0 C 0.6549505002 -0.2386484186 0.4069973724 C3 0.4659746000 2 H0_0 H 0.9031284070 -0.4292101198 0.3795849518 H 0.3325750000 0 C0_0 C 1.1705588334 -0.4745752165 0.3230705642 C2 0.5043514000 1 H1_0 H 0.8880383031 0.2538241867 0.2828570801 H 0.0677642000 0 H2_0 H 0.5237535271 0.1378149186 0.2690694737 H 0.0677642000 0 H3_0 H 0.9286568748 0.0843049197 0.2507179393 H 0.0677642000 0 H8_0 H 1.1229957624 -0.2371205898 0.2695436252 H 0.1201610000 0 C3_0 C 0.6487512135 -0.3573771794 0.4344746541 C3 -0.3694294000 2 C7_0 C 0.4998942092 -0.0639467012 0.4117641142 C3 -0.1393062000 2 N2_0 N 1.3091081813 -0.6166278133 0.3248896997 N -0.4826460000 1 N1_0 N 0.8092267528 -0.5349887571 0.4336663271 N 0.6580224000 2 C4_0 C 0.4902625720 -0.3005768829 0.4642258321 C3 -0.0094750000 2 C6_0 C 0.3439769368 -0.0109968104 0.4412814693 C3 -0.1201610000 2 H7_0 H 0.5012279316 0.0333111803 0.3920549715 H 0.1201610000 0 O0_0 O 0.9536094931 -0.5949518427 0.4073809468 O1 -0.3770620000 2 O1_0 O 0.8084451673 -0.6268552019 0.4589289837 O1 -0.3770620000 2 C5_0 C 0.3368529873 -0.1301037256 0.4677322802 C3 -0.1201610000 2 H4_0 H 0.4909116579 -0.3937477987 0.4844837829 H 0.1201610000 0 H6_0 H 0.2241946986 0.1242643988 0.4436438948 H 0.1201610000 0 H5_0 H 0.2145022354 -0.0899166969 0.4909885580 H 0.1201610000 0 H8_1 H 0.6330213874 -0.1868414832 0.2314842738 H 0.1201610000 0 C10_1 C 0.5365300583 -0.2302406026 0.2079122197 C3 -0.1193350000 2 C9_1 C 0.5642282573 -0.1209645454 0.1795210589 C3 -0.4854364000 2 C11_1 C 0.3815031905 -0.3963287717 0.2025224933 C3 0.0995224000 2 C0_1 C 0.7257823081 0.0514593447 0.1780506836 C2 0.5043514000 1 C8_1 C 0.4217402248 -0.2078035972 0.1521345696 C3 0.4517458000 2 S0_1 S 0.2679992756 -0.4225425269 0.1619967321 S2 -0.0456008000 3 C1_1 C 0.3058074578 -0.5429363809 0.2264144779 C4 -0.1639421000 3 N2_1 N 0.8649579261 0.1935443925 0.1762462649 N -0.4826460000 1 N0_1 N 0.4125649921 -0.1253984616 0.1224908575 N -0.5066723000 2 H1_1 H 0.4040585483 -0.6770683703 0.2175296252 H 0.0677642000 0 H2_1 H 0.4231120747 -0.5078907125 0.2497402943 H 0.0677642000 0 H3_1 H 0.0314841963 -0.5589828962 0.2308583075 H 0.0677642000 0 C2_1 C 0.2897996409 -0.1825198402 0.0929679615 C3 0.4659746000 2 H0_1 H 0.5153182505 0.0059456063 0.1211919954 H 0.3325750000 0 C3_1 C 0.3204693876 -0.0648501009 0.0654378941 C3 -0.3694294000 2 C7_1 C 0.1308284186 -0.3547318305 0.0876475606 C3 -0.1393062000 2 N1_1 N 0.4831317923 0.1117249807 0.0669592000 N 0.6580224000 2 C4_1 C 0.1979340591 -0.1214463807 0.0349319381 C3 -0.0094750000 2 C6_1 C 0.0080777414 -0.4066998197 0.0574474532 C3 -0.1201610000 2 H7_1 H 0.1012186578 -0.4503545700 0.1075003361 H 0.1201610000 0 O0_1 O 0.5093704129 0.2039613991 0.0417659413 O1 -0.3770620000 2 O1_1 O 0.6009913807 0.1706979316 0.0937488023 O1 -0.3770620000 2 C5_1 C 0.0410268512 -0.2899272527 0.0307421235 C3 -0.1201610000 2 H4_1 H 0.2333890004 -0.0285924776 0.0147782479 H 0.1201610000 0 H6_1 H -0.1177021337 -0.5397294486 0.0547601583 H 0.1201610000 0 H5_1 H -0.0564528632 -0.3300464912 0.0070109806 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_352 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 15.5345984797 _cell_length_b 3.8732761955 _cell_length_c 39.8468082340 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.0008882795 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8036848408 0.1043872612 0.8409861363 S2 -0.0456008000 3 C8_0 C -0.6938779063 0.1970299361 0.8518460726 C3 0.4517458000 2 C11_0 C -0.8069852387 0.2508393804 0.7995404325 C3 0.0995224000 2 N0_0 N -0.6417086394 0.1279879535 0.8821904276 N -0.5066723000 2 C9_0 C -0.6615951629 0.3414814727 0.8239863183 C3 -0.4854364000 2 C1_0 C -0.8900290946 0.2483335232 0.7750226912 C4 -0.1639421000 3 C10_0 C -0.7267954655 0.3666123523 0.7945525762 C3 -0.1193350000 2 C2_0 C -0.6608506297 -0.0012937219 0.9122376069 C3 0.4659746000 2 H0_0 H -0.5751107396 0.1573760089 0.8829578904 H 0.3325750000 0 C0_0 C -0.5750057984 0.4541136695 0.8251516852 C2 0.5043514000 1 H1_0 H -0.9409563467 0.3954588142 0.7850098461 H 0.0677642000 0 H2_0 H -0.9152439128 -0.0143599482 0.7698525562 H 0.0677642000 0 H3_0 H -0.8791426998 0.3639881002 0.7508890906 H 0.0677642000 0 H8_0 H -0.7136106329 0.4695623659 0.7704966186 H 0.1201610000 0 C3_0 C -0.5920210811 -0.1019006859 0.9388014089 C3 -0.3694294000 2 C7_0 C -0.7469353141 -0.0426596852 0.9188316993 C3 -0.1393062000 2 N2_0 N -0.5035246781 0.5543607196 0.8259380015 N -0.4826460000 1 N1_0 N -0.5014611513 -0.0686489721 0.9358028638 N 0.6580224000 2 C4_0 C -0.6107768329 -0.2394605089 0.9694744833 C3 -0.0094750000 2 C6_0 C -0.7638782107 -0.1786075228 0.9492493819 C3 -0.1201610000 2 H7_0 H -0.8019573122 0.0426730683 0.9003992078 H 0.1201610000 0 O0_0 O -0.4454561215 -0.1887672895 0.9586758510 O1 -0.3770620000 2 O1_0 O -0.4801718877 0.0830542410 0.9101601045 O1 -0.3770620000 2 C5_0 C -0.6958716972 -0.2794721943 0.9748231009 C3 -0.1201610000 2 H4_0 H -0.5566743184 -0.3103523243 0.9889393307 H 0.1201610000 0 H6_0 H -0.8314806855 -0.2038413368 0.9530852795 H 0.1201610000 0 H5_0 H -0.7092636990 -0.3859209161 0.9987429290 H 0.1201610000 0 N2_1 N -1.0072711060 -0.2240605100 0.8210028340 N -0.4826460000 1 C0_1 C -1.0786961297 -0.1201286980 0.8191756127 C2 0.5043514000 1 C9_1 C -1.1649003932 -0.0031537032 0.8180218267 C3 -0.4854364000 2 C8_1 C -1.1940648211 0.1584609044 0.8457265489 C3 0.4517458000 2 C10_1 C -1.2329624640 -0.0461604484 0.7898292202 C3 -0.1193350000 2 S0_1 S -1.3044929123 0.2405499513 0.8365424224 S2 -0.0456008000 3 N0_1 N -1.1389711677 0.2371616551 0.8750429980 N -0.5066723000 2 C11_1 C -1.3121716604 0.0720274838 0.7957743390 C3 0.0995224000 2 H8_1 H -1.2226009079 -0.1623301220 0.7659616414 H 0.1201610000 0 C2_1 C -1.1526822636 0.3996347789 0.9042987149 C3 0.4659746000 2 H0_1 H -1.0739079059 0.1700916129 0.8760218764 H 0.3325750000 0 C1_1 C -1.3975288442 0.0644229533 0.7727565213 C4 -0.1639421000 3 C3_1 C -1.0813164452 0.4498367747 0.9314135033 C3 -0.3694294000 2 C7_1 C -1.2350364980 0.5225933808 0.9097560974 C3 -0.1393062000 2 H1_1 H -1.4241154112 0.3249080454 0.7674078484 H 0.0677642000 0 H2_1 H -1.3894993762 -0.0561950139 0.7485096725 H 0.0677642000 0 H3_1 H -1.4460547708 -0.0821382304 0.7842537179 H 0.0677642000 0 N1_1 N -0.9955906658 0.3176918340 0.9303181249 N 0.6580224000 2 C4_1 C -1.0938417610 0.6208320924 0.9613710999 C3 -0.0094750000 2 C6_1 C -1.2461013627 0.6880813744 0.9395630535 C3 -0.1201610000 2 H7_1 H -1.2919598873 0.4871811013 0.8904235416 H 0.1201610000 0 O0_1 O -0.9794616274 0.1666772403 0.9037492608 O1 -0.3770620000 2 O1_1 O -0.9384858312 0.3480608017 0.9558815773 O1 -0.3770620000 2 C5_1 C -1.1751853170 0.7396479047 0.9656477124 C3 -0.1201610000 2 H4_1 H -1.0378946530 0.6566866235 0.9811082054 H 0.1201610000 0 H6_1 H -1.3110935307 0.7768980244 0.9425737569 H 0.1201610000 0 H5_1 H -1.1835983965 0.8711158359 0.9890498753 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_353 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9589260992 _cell_length_b 15.6355493183 _cell_length_c 19.3909626283 _cell_angle_alpha 98.0684584345 _cell_angle_beta 83.5225671256 _cell_angle_gamma 90.3122592841 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9992704503 0.6561397811 0.3498123078 S2 -0.0456008000 3 C8_0 C 1.1497768428 0.5534142955 0.3161653238 C3 0.4517458000 2 C11_0 C 0.8011483491 0.6230376139 0.4261007811 C3 0.0995224000 2 N0_0 N 1.3481228414 0.5293701415 0.2539563472 N -0.5066723000 2 C9_0 C 1.0416046590 0.4950378907 0.3628033185 C3 -0.4854364000 2 C1_0 C 0.6223184143 0.6878729728 0.4818320117 C4 -0.1639421000 3 C10_0 C 0.8449378823 0.5361086663 0.4248341255 C3 -0.1193350000 2 C2_0 C 1.4967265661 0.5769659481 0.2043970905 C3 0.4659746000 2 H0_0 H 1.4188142067 0.4646966937 0.2418055787 H 0.3325750000 0 C0_0 C 1.1313487002 0.4066625892 0.3504415357 C2 0.5043514000 1 H1_0 H 0.4448269484 0.7280564285 0.4603782387 H 0.0677642000 0 H2_0 H 0.8017490356 0.7318585022 0.5078260402 H 0.0677642000 0 H3_0 H 0.4812099140 0.6552269486 0.5224217386 H 0.0677642000 0 H8_0 H 0.7439507875 0.5011315068 0.4671585000 H 0.1201610000 0 C3_0 C 1.7116925682 0.5352070431 0.1448038036 C3 -0.3694294000 2 C7_0 C 1.4517848019 0.6670808009 0.2086901749 C3 -0.1393062000 2 N2_0 N 1.2103366153 0.3334500624 0.3405921926 N -0.4826460000 1 N1_0 N 1.8003615788 0.4451461692 0.1362509516 N 0.6580224000 2 C4_0 C 1.8596403150 0.5824235384 0.0927916645 C3 -0.0094750000 2 C6_0 C 1.6025914506 0.7124457419 0.1572249101 C3 -0.1201610000 2 H7_0 H 1.2966204833 0.7033917947 0.2527929332 H 0.1201610000 0 O0_0 O 1.6732308144 0.3985046644 0.1807747648 O1 -0.3770620000 2 O1_0 O 2.0057529438 0.4147014739 0.0852929116 O1 -0.3770620000 2 C5_0 C 1.8059048437 0.6703296899 0.0985082182 C3 -0.1201610000 2 H4_0 H 2.0225505697 0.5481572574 0.0488771682 H 0.1201610000 0 H6_0 H 1.5631183378 0.7819969998 0.1628513148 H 0.1201610000 0 H5_0 H 1.9264154556 0.7069913759 0.0590201496 H 0.1201610000 0 O1_1 O 1.4611498669 0.8486066964 0.3783495255 O1 -0.3770620000 2 N1_1 N 1.4401074986 0.8993987564 0.3347901747 N 0.6580224000 2 O0_1 O 1.3058876355 0.8767339117 0.2786999348 O1 -0.3770620000 2 C3_1 C 1.5645922046 0.9856482690 0.3487605587 C3 -0.3694294000 2 C2_1 C 1.5535104645 1.0477274740 0.3009819170 C3 0.4659746000 2 C4_1 C 1.6929386323 1.0080773942 0.4135332778 C3 -0.0094750000 2 N0_1 N 1.4313471831 1.0252338283 0.2377046588 N -0.5066723000 2 C7_1 C 1.6743245394 1.1312563584 0.3230112158 C3 -0.1393062000 2 C5_1 C 1.8091085715 1.0903025645 0.4331400443 C3 -0.1201610000 2 H4_1 H 1.6942620213 0.9582861052 0.4474130229 H 0.1201610000 0 C8_1 C 1.4175047170 1.0691725324 0.1814791893 C3 0.4517458000 2 H0_1 H 1.3480487219 0.9619532104 0.2320627621 H 0.3325750000 0 C6_1 C 1.7995415800 1.1517325617 0.3869096212 C3 -0.1201610000 2 H7_1 H 1.6646335713 1.1821518182 0.2904463895 H 0.1201610000 0 H5_1 H 1.9044318150 1.1072078657 0.4838003027 H 0.1201610000 0 S0_1 S 1.5536859304 1.1728370619 0.1736290237 S2 -0.0456008000 3 C9_1 C 1.2926033989 1.0316661303 0.1193255318 C3 -0.4854364000 2 H6_1 H 1.8929778421 1.2169846282 0.4000054927 H 0.1201610000 0 C11_1 C 1.4585222099 1.1657529906 0.0877228366 C3 0.0995224000 2 C0_1 C 1.1504992824 0.9486310568 0.1112122882 C2 0.5043514000 1 C10_1 C 1.3202077499 1.0873652199 0.0666320311 C3 -0.1193350000 2 C1_1 C 1.5289965190 1.2392684671 0.0472890390 C4 -0.1639421000 3 N2_1 N 1.0254671624 0.8802673268 0.1050483309 N -0.4826460000 1 H8_1 H 1.2379996379 1.0698379117 0.0149001502 H 0.1201610000 0 H1_1 H 1.3615131697 1.2950176349 0.0678813184 H 0.0677642000 0 H2_1 H 1.7910262274 1.2618476535 0.0492480822 H 0.0677642000 0 H3_1 H 1.4915389206 1.2181360141 -0.0076194411 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_354 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3256024427 _cell_length_b 3.8929779291 _cell_length_c 82.0034500213 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.1993089458 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8546615848 0.1671178781 0.9184978823 S2 -0.0456008000 3 C8_0 C -0.6385108454 0.0155518172 0.9235540490 C3 0.4517458000 2 C11_0 C -0.8323425973 0.0579501561 0.8981209496 C3 0.0995224000 2 N0_0 N -0.5539253384 0.0539444291 0.9386145878 N -0.5066723000 2 C9_0 C -0.5535086491 -0.1168044157 0.9098261950 C3 -0.4854364000 2 C1_0 C -0.9837363062 0.1196116331 0.8860483538 C4 -0.1639421000 3 C10_0 C -0.6654813669 -0.0873565554 0.8954077656 C3 -0.1193350000 2 C2_0 C -0.6329064661 0.0513616277 0.9536702436 C3 0.4659746000 2 H0_0 H -0.4177657422 0.1220752185 0.9391134835 H 0.3325750000 0 C0_0 C -0.3806323847 -0.2756154149 0.9105805360 C2 0.5043514000 1 H1_0 H -0.9512480345 -0.0003692204 0.8743440923 H 0.0677642000 0 H2_0 H -1.0065934644 0.3951676368 0.8840127819 H 0.0677642000 0 H3_0 H -1.1126476294 0.0119055709 0.8903037636 H 0.0677642000 0 H8_0 H -0.6246052253 -0.1803287683 0.8835263315 H 0.1201610000 0 C3_0 C -0.5380006031 0.1818683600 0.9677709213 C3 -0.3694294000 2 C7_0 C -0.8093909137 -0.0842271744 0.9559741659 C3 -0.1393062000 2 N2_0 N -0.2391285340 -0.4156420586 0.9112002293 N -0.4826460000 1 N1_0 N -0.3590618651 0.3304258074 0.9669631207 N 0.6580224000 2 C4_0 C -0.6197797502 0.1755197244 0.9831097491 C3 -0.0094750000 2 C6_0 C -0.8868714865 -0.0916063485 0.9712215723 C3 -0.1201610000 2 H7_0 H -0.8841951475 -0.1934380214 0.9455982929 H 0.1201610000 0 O0_0 O -0.2717682650 0.3089275288 0.9538621571 O1 -0.3770620000 2 O1_0 O -0.2937598291 0.4804830167 0.9792017963 O1 -0.3770620000 2 C5_0 C -0.7921152806 0.0396910635 0.9849275982 C3 -0.1201610000 2 H4_0 H -0.5433626018 0.2779741620 0.9934957782 H 0.1201610000 0 H6_0 H -1.0212162450 -0.2082331234 0.9724801105 H 0.1201610000 0 H5_0 H -0.8510938651 0.0314287788 0.9969843565 H 0.1201610000 0 H8_1 H -0.6888030295 0.3124255770 0.8649446146 H 0.1201610000 0 C10_1 C -0.6515975725 0.4164083788 0.8531651953 C3 -0.1193350000 2 C9_1 C -0.7680836148 0.4002330493 0.8390230837 C3 -0.4854364000 2 C11_1 C -0.4873356200 0.5711532346 0.8504353132 C3 0.0995224000 2 C0_1 C -0.9404810603 0.2409369246 0.8383090099 C2 0.5043514000 1 C8_1 C -0.6889191126 0.5524239778 0.8253422614 C3 0.4517458000 2 S0_1 S -0.4721266398 0.6996980020 0.8302096078 S2 -0.0456008000 3 C1_1 C -0.3347740929 0.6356478497 0.8623431183 C4 -0.1639421000 3 N2_1 N -1.0826863612 0.1034760694 0.8374003159 N -0.4826460000 1 N0_1 N -0.7800441875 0.5760866416 0.8106288136 N -0.5066723000 2 H1_1 H -0.3155047086 0.9114904144 0.8645860359 H 0.0677642000 0 H2_1 H -0.3638233887 0.5096878604 0.8739859175 H 0.0677642000 0 H3_1 H -0.2051095146 0.5359568547 0.8578580090 H 0.0677642000 0 C2_1 C -0.7323116531 0.7115784330 0.7959001056 C3 0.4659746000 2 H0_1 H -0.9123020497 0.4796158491 0.8101265438 H 0.3325750000 0 C3_1 C -0.8601532442 0.7027961145 0.7823929321 C3 -0.3694294000 2 C7_1 C -0.5605828496 0.8632804269 0.7930491551 C3 -0.1393062000 2 N1_1 N -1.0367413936 0.5456647698 0.7833727164 N 0.6580224000 2 C4_1 C -0.8143765302 0.8424190752 0.7672142896 C3 -0.0094750000 2 C6_1 C -0.5186048921 1.0010748977 0.7780090541 C3 -0.1201610000 2 H7_1 H -0.4572625815 0.8736074145 0.8027512006 H 0.1201610000 0 O0_1 O -1.0866713700 0.4150966132 0.7967365020 O1 -0.3770620000 2 O1_1 O -1.1380526674 0.5358976572 0.7709688305 O1 -0.3770620000 2 C5_1 C -0.6458313821 0.9919181739 0.7649617693 C3 -0.1201610000 2 H4_1 H -0.9149048643 0.8301647092 0.7573003149 H 0.1201610000 0 H6_1 H -0.3852515965 1.1198041546 0.7764686031 H 0.1201610000 0 H5_1 H -0.6136167345 1.1018192934 0.7531628505 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_355 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.9604065907 _cell_length_b 3.8896906789 _cell_length_c 30.9086949345 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.5018743042 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8132412440 0.7570622700 0.5702446079 S2 -0.0456008000 3 C8_0 C -0.7921082921 0.8307604149 0.5190674627 C3 0.4517458000 2 C11_0 C -0.8940520384 0.9325859104 0.5546420863 C3 0.0995224000 2 N0_0 N -0.7332129928 0.7230133024 0.5059453541 N -0.5066723000 2 C9_0 C -0.8465329686 0.9888102749 0.4910908665 C3 -0.4854364000 2 C1_0 C -0.9413467270 0.9648835220 0.5866191591 C4 -0.1639421000 3 C10_0 C -0.9039895332 1.0430820555 0.5119423452 C3 -0.1193350000 2 C2_0 C -0.6716454487 0.6323136946 0.5311759392 C3 0.4659746000 2 H0_0 H -0.7347938782 0.6782442809 0.4728260447 H 0.3325750000 0 C0_0 C -0.8454788044 1.0923322172 0.4475397004 C2 0.5043514000 1 H1_0 H -0.9569662943 0.7129566362 0.5973900323 H 0.0677642000 0 H2_0 H -0.9872208816 1.1052426476 0.5711632721 H 0.0677642000 0 H3_0 H -0.9170655641 1.1053430585 0.6161928296 H 0.0677642000 0 H8_0 H -0.9500664610 1.1731772773 0.4958316889 H 0.1201610000 0 C3_0 C -0.6208544246 0.4575241578 0.5121398627 C3 -0.3694294000 2 C7_0 C -0.6548786339 0.7082893097 0.5765138558 C3 -0.1393062000 2 N2_0 N -0.8468873683 1.1876594849 0.4114334036 N -0.4826460000 1 N1_0 N -0.6322586918 0.3534380344 0.4667713697 N 0.6580224000 2 C4_0 C -0.5572827711 0.3735997180 0.5376592014 C3 -0.0094750000 2 C6_0 C -0.5918516232 0.6245511166 0.6010725371 C3 -0.1201610000 2 H7_0 H -0.6906557119 0.8485463074 0.5925869508 H 0.1201610000 0 O0_0 O -0.6842108062 0.4625328871 0.4407849757 O1 -0.3770620000 2 O1_0 O -0.5905916495 0.1547108986 0.4541636575 O1 -0.3770620000 2 C5_0 C -0.5423503944 0.4581985902 0.5817418947 C3 -0.1201610000 2 H4_0 H -0.5204701771 0.2399779737 0.5218175851 H 0.1201610000 0 H6_0 H -0.5813506277 0.6954242116 0.6357251881 H 0.1201610000 0 H5_0 H -0.4923524638 0.3984516261 0.6008498351 H 0.1201610000 0 N2_1 N -0.8489606859 0.4841105009 0.6656927118 N -0.4826460000 1 C0_1 C -0.8546171084 0.5886759323 0.7004062198 C2 0.5043514000 1 C9_1 C -0.8594439742 0.7091099601 0.7426590516 C3 -0.4854364000 2 C8_1 C -0.8048893984 0.8707739738 0.7703134566 C3 0.4517458000 2 C10_1 C -0.9178565859 0.6741740202 0.7629639183 C3 -0.1193350000 2 S0_1 S -0.8266792839 0.9668839991 0.8204856682 S2 -0.0456008000 3 N0_1 N -0.7448047434 0.9463663083 0.7568759083 N -0.5066723000 2 C11_1 C -0.9083329565 0.8008271715 0.8049535124 C3 0.0995224000 2 H8_1 H -0.9649544034 0.5527475972 0.7469417640 H 0.1201610000 0 C2_1 C -0.6865090568 1.1038140022 0.7781492030 C3 0.4659746000 2 H0_1 H -0.7419852064 0.8914178968 0.7243838359 H 0.3325750000 0 C1_1 C -0.9570770515 0.8015760173 0.8362203471 C4 -0.1639421000 3 C3_1 C -0.6326571782 1.1814329255 0.7546709849 C3 -0.3694294000 2 C7_1 C -0.6757502378 1.1962677660 0.8231209555 C3 -0.1393062000 2 H1_1 H -0.9693321990 1.0636425167 0.8455057905 H 0.0677642000 0 H2_1 H -0.9355718852 0.6649087229 0.8666974313 H 0.0677642000 0 H3_1 H -1.0046729879 0.6743680874 0.8210207858 H 0.0677642000 0 N1_1 N -0.6355592709 1.0909565703 0.7093255831 N 0.6580224000 2 C4_1 C -0.5730009407 1.3466416144 0.7758599781 C3 -0.0094750000 2 C6_1 C -0.6164715946 1.3578566904 0.8433484813 C3 -0.1201610000 2 H7_1 H -0.7135815168 1.1347899766 0.8431686496 H 0.1201610000 0 O0_1 O -0.6862654648 0.9244635601 0.6890836652 O1 -0.3770620000 2 O1_1 O -0.5874658905 1.1748869360 0.6908463210 O1 -0.3770620000 2 C5_1 C -0.5645630058 1.4353431262 0.8197613502 C3 -0.1201610000 2 H4_1 H -0.5337679250 1.4013833015 0.7566302367 H 0.1201610000 0 H6_1 H -0.6106387030 1.4190325690 0.8782816700 H 0.1201610000 0 H5_1 H -0.5179001292 1.5624668969 0.8354145545 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_356 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.2511099510 _cell_length_b 3.9612764473 _cell_length_c 40.9956603220 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.3499894796 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5291350661 0.2517358151 0.3404187911 S2 -0.0456008000 3 C8_0 C -0.3126989978 0.4074369620 0.3497243826 C3 0.4517458000 2 C11_0 C -0.5137580553 0.3743012690 0.2998017330 C3 0.0995224000 2 N0_0 N -0.2213364244 0.3901920611 0.3790286867 N -0.5066723000 2 C9_0 C -0.2339001479 0.5585319907 0.3221140524 C3 -0.4854364000 2 C1_0 C -0.6649002683 0.2956600524 0.2762461919 C4 -0.1639421000 3 C10_0 C -0.3501358290 0.5350743072 0.2939869572 C3 -0.1193350000 2 C2_0 C -0.2681632625 0.2541011403 0.4085345433 C3 0.4659746000 2 H0_0 H -0.0889912211 0.4903521515 0.3797587353 H 0.3325750000 0 C0_0 C -0.0612421918 0.7201141470 0.3232331077 C2 0.5043514000 1 H1_0 H -0.6810564928 0.0217077684 0.2733003969 H 0.0677642000 0 H2_0 H -0.6322572793 0.4050304714 0.2524259270 H 0.0677642000 0 H3_0 H -0.7979723565 0.3937140714 0.2846450905 H 0.0677642000 0 H8_0 H -0.3135592788 0.6368730654 0.2702379947 H 0.1201610000 0 C3_0 C -0.1393081619 0.2659793363 0.4352541583 C3 -0.3694294000 2 C7_0 C -0.4400717318 0.0986399549 0.4146014004 C3 -0.1393062000 2 N2_0 N 0.0816192864 0.8575033068 0.3250612032 N -0.4826460000 1 N1_0 N 0.0373389715 0.4271237124 0.4329603241 N 0.6580224000 2 C4_0 C -0.1840269491 0.1248927373 0.4656470978 C3 -0.0094750000 2 C6_0 C -0.4810205454 -0.0402218273 0.4447101609 C3 -0.1201610000 2 H7_0 H -0.5444105773 0.0863085119 0.3954800567 H 0.1201610000 0 O0_0 O 0.0865747851 0.5588946353 0.4061963090 O1 -0.3770620000 2 O1_0 O 0.1393937470 0.4388610778 0.4575397114 O1 -0.3770620000 2 C5_0 C -0.3525464132 -0.0287078369 0.4704845483 C3 -0.1201610000 2 H4_0 H -0.0826232822 0.1394204412 0.4852212609 H 0.1201610000 0 H6_0 H -0.6145339683 -0.1616644895 0.4480571935 H 0.1201610000 0 H5_0 H -0.3839805869 -0.1395133278 0.4940995855 H 0.1201610000 0 H4_1 H -0.2478709174 0.1621945620 0.2327990029 H 0.1201610000 0 C4_1 C -0.1460594166 0.1418064595 0.2135281795 C3 -0.0094750000 2 C3_1 C -0.1898205589 0.2840270469 0.1830174684 C3 -0.3694294000 2 C5_1 C 0.0208064912 -0.0180264762 0.2185878557 C3 -0.1201610000 2 N1_1 N -0.3627615139 0.4582548213 0.1806111092 N 0.6580224000 2 C2_1 C -0.0626296289 0.2641702470 0.1563894030 C3 0.4659746000 2 C6_1 C 0.1489421949 -0.0326571447 0.1930227209 C3 -0.1201610000 2 H5_1 H 0.0526538308 -0.1297742983 0.2422172141 H 0.1201610000 0 O0_1 O -0.4157214599 0.5762826376 0.1533701003 O1 -0.3770620000 2 O1_1 O -0.4574303813 0.4959153061 0.2056463200 O1 -0.3770620000 2 N0_1 N -0.1101734197 0.3986119920 0.1267688275 N -0.5066723000 2 C7_1 C 0.1083816332 0.1050213962 0.1627617088 C3 -0.1393062000 2 H6_1 H 0.2819005040 -0.1561860429 0.1966592262 H 0.1201610000 0 C8_1 C -0.0196069339 0.4195323622 0.0976187343 C3 0.4517458000 2 H0_1 H -0.2428456885 0.4977539173 0.1272946586 H 0.3325750000 0 H7_1 H 0.2118301689 0.0880875791 0.1437287219 H 0.1201610000 0 S0_1 S 0.1968796040 0.2668370240 0.0882990809 S2 -0.0456008000 3 C9_1 C -0.1002294761 0.5735546047 0.0701607240 C3 -0.4854364000 2 C11_1 C 0.1792114151 0.3955718272 0.0478228410 C3 0.0995224000 2 C0_1 C -0.2724712267 0.7363585173 0.0714556429 C2 0.5043514000 1 C10_1 C 0.0147601299 0.5550641946 0.0421179110 C3 -0.1193350000 2 C1_1 C 0.3296456309 0.3270535189 0.0241383149 C4 -0.1639421000 3 N2_1 N -0.4146096975 0.8755457261 0.0734231056 N -0.4826460000 1 H8_1 H -0.0233577789 0.6607822069 0.0185412066 H 0.1201610000 0 H1_1 H 0.2983551396 0.4528722835 0.0008878614 H 0.0677642000 0 H2_1 H 0.3456050257 0.0554527447 0.0195714974 H 0.0677642000 0 H3_1 H 0.4628858122 0.4200677783 0.0331879873 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_357 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.8153831456 _cell_length_b 3.9035486597 _cell_length_c 39.8064133676 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.9249680743 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4038895695 1.1620974246 -0.3380871825 S2 -0.0456008000 3 C8_0 C 0.3496527329 1.2806377988 -0.3498127906 C3 0.4517458000 2 C11_0 C 0.4053179738 1.3092255309 -0.2967199464 C3 0.0995224000 2 N0_0 N 0.3239682342 1.2290729458 -0.3806782819 N -0.5066723000 2 C9_0 C 0.3336538703 1.4377379126 -0.3224463829 C3 -0.4854364000 2 C1_0 C 0.4462823565 1.2867973272 -0.2713998357 C4 -0.1639421000 3 C10_0 C 0.3657080631 1.4465933666 -0.2924478744 C3 -0.1193350000 2 C2_0 C 0.3323355796 1.0749078542 -0.4099197735 C3 0.4659746000 2 H0_0 H 0.2914327071 1.3072755864 -0.3829837194 H 0.3325750000 0 C0_0 C 0.2914876911 1.5833840403 -0.3251811326 C2 0.5043514000 1 H1_0 H 0.4573438840 1.0212757058 -0.2667277978 H 0.0677642000 0 H2_0 H 0.4405050538 1.3992602457 -0.2472013408 H 0.0677642000 0 H3_0 H 0.4733136961 1.4259634965 -0.2803155151 H 0.0677642000 0 H8_0 H 0.3594846567 1.5563517681 -0.2685756816 H 0.1201610000 0 C3_0 C 0.2976225113 1.0350781390 -0.4381816238 C3 -0.3694294000 2 C7_0 C 0.3741068597 0.9477082856 -0.4141267506 C3 -0.1393062000 2 N2_0 N 0.2568465485 1.7135214873 -0.3277037690 N -0.4826460000 1 N1_0 N 0.2537120865 1.1547268339 -0.4376021879 N 0.6580224000 2 C4_0 C 0.3056070640 0.8764985551 -0.4682913566 C3 -0.0094750000 2 C6_0 C 0.3811088448 0.7880133438 -0.4438839218 C3 -0.1201610000 2 H7_0 H 0.4018799411 0.9754297087 -0.3938524707 H 0.1201610000 0 O0_0 O 0.2246899032 1.0986850932 -0.4624878863 O1 -0.3770620000 2 O1_0 O 0.2451011766 1.3178895976 -0.4118475750 O1 -0.3770620000 2 C5_0 C 0.3466903221 0.7505723222 -0.4712135489 C3 -0.1201610000 2 H4_0 H 0.2788300963 0.8578199223 -0.4893910639 H 0.1201610000 0 H6_0 H 0.4138509634 0.6915184752 -0.4457614251 H 0.1201610000 0 H5_0 H 0.3518850810 0.6252341017 -0.4946645878 H 0.1201610000 0 N2_1 N 0.5000139297 1.8658890307 -0.3223424171 N -0.4826460000 1 C0_1 C 0.5374388743 1.8090138051 -0.3218275006 C2 0.5043514000 1 C9_1 C 0.5823713630 1.7397811882 -0.3212211726 C3 -0.4854364000 2 C8_1 C 0.5990373621 1.5801452089 -0.3481699451 C3 0.4517458000 2 C10_1 C 0.6159639503 1.8234046039 -0.2935281941 C3 -0.1193350000 2 S0_1 S 0.6554611917 1.5406250915 -0.3385050690 S2 -0.0456008000 3 N0_1 N 0.5726438894 1.4792585352 -0.3774329564 N -0.5066723000 2 C11_1 C 0.6571494896 1.7291099734 -0.2987439783 C3 0.0995224000 2 H8_1 H 0.6094117610 1.9549224558 -0.2707482328 H 0.1201610000 0 C2_1 C 0.5815868294 1.3126187987 -0.4059073083 C3 0.4659746000 2 H0_1 H 0.5394585968 1.5383657844 -0.3795847431 H 0.3325750000 0 C1_1 C 0.6996819838 1.7748338301 -0.2756038617 C4 -0.1639421000 3 C3_1 C 0.5470215090 1.2495258966 -0.4338118211 C3 -0.3694294000 2 C7_1 C 0.6239930107 1.1961108288 -0.4096781523 C3 -0.1393062000 2 H1_1 H 0.6940043204 1.9104501760 -0.2525072180 H 0.0677642000 0 H2_1 H 0.7153778802 1.5280173472 -0.2680396944 H 0.0677642000 0 H3_1 H 0.7230070717 1.9237000288 -0.2879853816 H 0.0677642000 0 N1_1 N 0.5026057244 1.3618609993 -0.4339599856 N 0.6580224000 2 C4_1 C 0.5557575650 1.0788638509 -0.4631118522 C3 -0.0094750000 2 C6_1 C 0.6318399535 1.0269659408 -0.4387204037 C3 -0.1201610000 2 H7_1 H 0.6515169694 1.2362041968 -0.3894309177 H 0.1201610000 0 O0_1 O 0.4745702571 1.3087906814 -0.4595383041 O1 -0.3770620000 2 O1_1 O 0.4927230025 1.5164219305 -0.4081331578 O1 -0.3770620000 2 C5_1 C 0.5975609731 0.9665148313 -0.4656960679 C3 -0.1201610000 2 H4_1 H 0.5288579998 1.0377559692 -0.4837753153 H 0.1201610000 0 H6_1 H 0.6650962439 0.9400035583 -0.4402939908 H 0.1201610000 0 H5_1 H 0.6034747222 0.8327611794 -0.4885282722 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_358 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8643161929 _cell_length_b 11.9353268512 _cell_length_c 13.0192083046 _cell_angle_alpha 94.3802859667 _cell_angle_beta 87.6599590963 _cell_angle_gamma 82.1070856081 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2817293945 0.3319999886 0.0464669835 S2 -0.0456008000 3 C8_0 C 0.3960740673 0.3015232286 0.1536729637 C3 0.4517458000 2 C11_0 C 0.2927206807 0.4762946462 0.0643866660 C3 0.0995224000 2 N0_0 N 0.4429338374 0.1968281820 0.1881948552 N -0.5066723000 2 C9_0 C 0.4412078975 0.4020583069 0.2016690082 C3 -0.4854364000 2 C1_0 C 0.2088234510 0.5544729521 -0.0088834748 C4 -0.1639421000 3 C10_0 C 0.3820399370 0.5000726859 0.1496150348 C3 -0.1193350000 2 C2_0 C 0.4069086194 0.0912719829 0.1552292718 C3 0.4659746000 2 H0_0 H 0.5256466260 0.1926027364 0.2482232864 H 0.3325750000 0 C0_0 C 0.5339000155 0.4037654897 0.2919397164 C2 0.5043514000 1 H1_0 H 0.1700792851 0.5076671485 -0.0779288047 H 0.0677642000 0 H2_0 H 0.2961521845 0.6118055451 -0.0351550263 H 0.0677642000 0 H3_0 H 0.0935076915 0.6075362633 0.0274941637 H 0.0677642000 0 H8_0 H 0.4065372853 0.5848768230 0.1756534937 H 0.1201610000 0 C3_0 C 0.4796291763 -0.0066717970 0.2044298875 C3 -0.3694294000 2 C7_0 C 0.2981792901 0.0719250937 0.0738244881 C3 -0.1393062000 2 N2_0 N 0.6092885294 0.4035151188 0.3677543460 N -0.4826460000 1 N1_0 N 0.5837186976 0.0006921714 0.2916644013 N 0.6580224000 2 C4_0 C 0.4493244456 -0.1161641093 0.1690203150 C3 -0.0094750000 2 C6_0 C 0.2681025023 -0.0362715710 0.0413357745 C3 -0.1201610000 2 H7_0 H 0.2353453218 0.1422652927 0.0346525421 H 0.1201610000 0 O0_0 O 0.6234197851 0.0963391610 0.3239590370 O1 -0.3770620000 2 O1_0 O 0.6329684273 -0.0866059827 0.3351013216 O1 -0.3770620000 2 C5_0 C 0.3454157987 -0.1315427283 0.0877765353 C3 -0.1201610000 2 H4_0 H 0.5111708738 -0.1870618533 0.2079980284 H 0.1201610000 0 H6_0 H 0.1845426831 -0.0477734373 -0.0221128251 H 0.1201610000 0 H5_0 H 0.3226361565 -0.2160279895 0.0593317560 H 0.1201610000 0 O1_1 O 0.0964406737 0.2695163969 -0.1640635447 O1 -0.3770620000 2 N1_1 N 0.0473530207 0.1810179939 -0.2022490646 N 0.6580224000 2 O0_1 O 0.0909257552 0.0860882104 -0.1662821876 O1 -0.3770620000 2 C3_1 C -0.0612715210 0.1871350506 -0.2880168950 C3 -0.3694294000 2 C2_1 C -0.1105821046 0.0884468278 -0.3424935683 C3 0.4659746000 2 C4_1 C -0.1197450615 0.2965271762 -0.3166648030 C3 -0.0094750000 2 N0_1 N -0.0569881796 -0.0172346386 -0.3119428594 N -0.5066723000 2 C7_1 C -0.2147328576 0.1075523235 -0.4272113892 C3 -0.1393062000 2 C5_1 C -0.2251443725 0.3117921222 -0.3981287918 C3 -0.1201610000 2 H4_1 H -0.0798537677 0.3680213692 -0.2716365249 H 0.1201610000 0 C8_1 C -0.0853616089 -0.1230144245 -0.3495753377 C3 0.4517458000 2 H0_1 H 0.0159537191 -0.0130687641 -0.2476575562 H 0.3325750000 0 C6_1 C -0.2705401749 0.2159547945 -0.4539841452 C3 -0.1201610000 2 H7_1 H -0.2531631090 0.0368552334 -0.4740421843 H 0.1201610000 0 H5_1 H -0.2717197519 0.3963512450 -0.4199481288 H 0.1201610000 0 S0_1 S -0.2013782734 -0.1554423897 -0.4547898152 S2 -0.0456008000 3 C9_1 C -0.0201791111 -0.2229357645 -0.3056083628 C3 -0.4854364000 2 H6_1 H -0.3490311785 0.2261246730 -0.5204781613 H 0.1201610000 0 C11_1 C -0.1617356609 -0.3004703777 -0.4426746272 C3 0.0995224000 2 C0_1 C 0.0752251169 -0.2218733900 -0.2164779054 C2 0.5043514000 1 C10_1 C -0.0642843116 -0.3226908149 -0.3599795056 C3 -0.1193350000 2 C1_1 C -0.2310454651 -0.3800861255 -0.5188839043 C4 -0.1639421000 3 N2_1 N 0.1519131664 -0.2181596091 -0.1412799055 N -0.4826460000 1 H8_1 H -0.0214355199 -0.4077320405 -0.3381139928 H 0.1201610000 0 H1_1 H -0.1681836305 -0.4671327347 -0.5134884649 H 0.0677642000 0 H2_1 H -0.3699282310 -0.3802015684 -0.5054074539 H 0.0677642000 0 H3_1 H -0.2092057260 -0.3583952178 -0.5984789658 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_359 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8544043797 _cell_length_b 36.7568350219 _cell_length_c 8.2677797269 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.6839532764 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1557692752 0.6371545428 0.9541035115 S2 -0.0456008000 3 C8_0 C -0.3016649227 0.6487672014 1.1436785009 C3 0.4517458000 2 C11_0 C -0.0603806970 0.6819350919 0.9046494010 C3 0.0995224000 2 N0_0 N -0.4055022145 0.6253244306 1.2639490064 N -0.5066723000 2 C9_0 C -0.2783216717 0.6864958336 1.1659378024 C3 -0.4854364000 2 C1_0 C 0.0724901205 0.6912763051 0.7414539182 C4 -0.1639421000 3 C10_0 C -0.1364166144 0.7048244700 1.0300289062 C3 -0.1193350000 2 C2_0 C -0.5238642957 0.5903455512 1.2575342239 C3 0.4659746000 2 H0_0 H -0.3970894457 0.6350278202 1.3814065301 H 0.3325750000 0 C0_0 C -0.4049216827 0.7039386611 1.3050879462 C2 0.5043514000 1 H1_0 H -0.1409483788 0.6951722956 0.6535766373 H 0.0677642000 0 H2_0 H 0.2430985282 0.6700773637 0.6934900141 H 0.0677642000 0 H3_0 H 0.2193935036 0.7167844934 0.7480220926 H 0.0677642000 0 H8_0 H -0.0996050676 0.7341150520 1.0245367798 H 0.1201610000 0 C3_0 C -0.6030138019 0.5708549909 1.4032297789 C3 -0.3694294000 2 C7_0 C -0.5803699862 0.5716106836 1.1097997693 C3 -0.1393062000 2 N2_0 N -0.5202614922 0.7179920158 1.4196601985 N -0.4826460000 1 N1_0 N -0.5609017441 0.5864342411 1.5611574022 N 0.6580224000 2 C4_0 C -0.7246792324 0.5348039421 1.3963865210 C3 -0.0094750000 2 C6_0 C -0.7032029537 0.5363325247 1.1067058876 C3 -0.1201610000 2 H7_0 H -0.5344207264 0.5853110434 0.9954070422 H 0.1201610000 0 O0_0 O -0.4468957446 0.6187431555 1.5737106574 O1 -0.3770620000 2 O1_0 O -0.6344913900 0.5680613367 1.6832153521 O1 -0.3770620000 2 C5_0 C -0.7732823388 0.5172632354 1.2503333761 C3 -0.1201610000 2 H4_0 H -0.7747333600 0.5213742416 1.5108613523 H 0.1201610000 0 H6_0 H -0.7454940277 0.5234287785 0.9894324753 H 0.1201610000 0 H5_0 H -0.8632274703 0.4891600767 1.2471359252 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_360 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.6668861401 _cell_length_b 3.8959672229 _cell_length_c 15.0298374701 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.1717986573 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9074640162 0.1919283830 -0.3816707091 S2 -0.0456008000 3 C8_0 C -0.8974114576 0.3156249609 -0.4870971711 C3 0.4517458000 2 C11_0 C -0.9476323028 0.3420551437 -0.3974254850 C3 0.0995224000 2 N0_0 N -0.8682718189 0.2624110545 -0.5266077094 N -0.5066723000 2 C9_0 C -0.9244248200 0.4762921131 -0.5320274088 C3 -0.4854364000 2 C1_0 C -0.9713986347 0.3020491489 -0.3260883650 C4 -0.1639421000 3 C10_0 C -0.9526282037 0.4891460762 -0.4797318888 C3 -0.1193350000 2 C2_0 C -0.8393399920 0.1119408961 -0.4965256590 C3 0.4659746000 2 H0_0 H -0.8674148681 0.3358800017 -0.5928442704 H 0.3325750000 0 C0_0 C -0.9230283439 0.6093689057 -0.6187531299 C2 0.5043514000 1 H1_0 H -0.9761016536 0.0304498216 -0.3118986780 H 0.0677642000 0 H2_0 H -0.9949123015 0.4237745803 -0.3471063269 H 0.0677642000 0 H3_0 H -0.9618972888 0.4213061013 -0.2635891280 H 0.0677642000 0 H8_0 H -0.9755652548 0.6117452003 -0.5027252323 H 0.1201610000 0 C3_0 C -0.8132954906 0.0654791983 -0.5561228239 C3 -0.3694294000 2 C7_0 C -0.8332579568 -0.0020584755 -0.4079013409 C3 -0.1393062000 2 N2_0 N -0.9212653268 0.7214584405 -0.6907033630 N -0.4826460000 1 N1_0 N -0.8152742978 0.1887739142 -0.6462654497 N 0.6580224000 2 C4_0 C -0.7837906659 -0.0972341638 -0.5270690050 C3 -0.0094750000 2 C6_0 C -0.8039047509 -0.1596592211 -0.3805944154 C3 -0.1201610000 2 H7_0 H -0.8513808925 0.0395813395 -0.3584609717 H 0.1201610000 0 O0_0 O -0.8410028012 0.3443244844 -0.6758861575 O1 -0.3770620000 2 O1_0 O -0.7914040798 0.1450854229 -0.6937596543 O1 -0.3770620000 2 C5_0 C -0.7790042611 -0.2111315677 -0.4404023709 C3 -0.1201610000 2 H4_0 H -0.7647597510 -0.1297912157 -0.5742931037 H 0.1201610000 0 H6_0 H -0.8003271525 -0.2430524575 -0.3115359823 H 0.1201610000 0 H5_0 H -0.7560325794 -0.3376566110 -0.4191845856 H 0.1201610000 0 H5_1 H -0.7393227006 0.1629955455 -0.3175266121 H 0.1201610000 0 C5_1 C -0.7161972132 0.2871569404 -0.2966401206 C3 -0.1201610000 2 C4_1 C -0.7112531715 0.4033265397 -0.2102182829 C3 -0.0094750000 2 C6_1 C -0.6912675409 0.3336034390 -0.3566089237 C3 -0.1201610000 2 C3_1 C -0.6815569044 0.5629604709 -0.1815187224 C3 -0.3694294000 2 H4_1 H -0.7303095262 0.3749405234 -0.1629093955 H 0.1201610000 0 C7_1 C -0.6617156954 0.4880014692 -0.3296312730 C3 -0.1393062000 2 H6_1 H -0.6949627003 0.2487080575 -0.4255221145 H 0.1201610000 0 N1_1 N -0.6794492302 0.6894299230 -0.0916624442 N 0.6580224000 2 C2_1 C -0.6554534141 0.6035922574 -0.2412027184 C3 0.4659746000 2 H7_1 H -0.6435498475 0.5255298813 -0.3791626557 H 0.1201610000 0 O0_1 O -0.6534221484 0.8399196601 -0.0621537107 O1 -0.3770620000 2 O1_1 O -0.7035044535 0.6535460090 -0.0443523842 O1 -0.3770620000 2 N0_1 N -0.6262803309 0.7497969272 -0.2113439111 N -0.5066723000 2 C8_1 C -0.5970806993 0.7973248729 -0.2509586261 C3 0.4517458000 2 H0_1 H -0.6269762222 0.8241526224 -0.1451423615 H 0.3325750000 0 S0_1 S -0.5874716497 0.6761976206 -0.3569569968 S2 -0.0456008000 3 C9_1 C -0.5696981367 0.9508786497 -0.2058692654 C3 -0.4854364000 2 C11_1 C -0.5470793015 0.8195179991 -0.3413920665 C3 0.0995224000 2 C0_1 C -0.5710783721 1.0881995467 -0.1195781240 C2 0.5043514000 1 C10_1 C -0.5415274016 0.9589353330 -0.2583663966 C3 -0.1193350000 2 C1_1 C -0.5236686728 0.7876525639 -0.4137753946 C4 -0.1639421000 3 N2_1 N -0.5730305478 1.2066600031 -0.0483769719 N -0.4826460000 1 H8_1 H -0.5180635822 1.0700643935 -0.2352423864 H 0.1201610000 0 H1_1 H -0.5336508817 0.9113139817 -0.4751311964 H 0.0677642000 0 H2_1 H -0.5002585022 0.9118310730 -0.3929383614 H 0.0677642000 0 H3_1 H -0.5186798286 0.5183288265 -0.4299140460 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_361 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 9.4182006842 _cell_length_b 13.2950334830 _cell_length_c 19.2706309551 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.4200725956 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4638064554 -0.3233703649 -0.9825008910 S2 -0.0456008000 3 C8_0 C -0.5638897943 -0.4221371538 -0.9579288493 C3 0.4517458000 2 C11_0 C -0.4399545890 -0.3817913655 -1.0604293017 C3 0.0995224000 2 N0_0 N -0.6290749108 -0.4274149994 -0.8994433979 N -0.5066723000 2 C9_0 C -0.5742700457 -0.4992011982 -1.0083334617 C3 -0.4854364000 2 C1_0 C -0.3569909366 -0.3308889193 -1.1097989939 C4 -0.1639421000 3 C10_0 C -0.5039717141 -0.4744364604 -1.0663413401 C3 -0.1193350000 2 C2_0 C -0.6226725290 -0.3659390522 -0.8419576208 C3 0.4659746000 2 H0_0 H -0.6886683920 -0.4916302774 -0.8941301907 H 0.3325750000 0 C0_0 C -0.6457918232 -0.5907496830 -1.0015698884 C2 0.5043514000 1 H1_0 H -0.3685644030 -0.3727500499 -1.1594133537 H 0.0677642000 0 H2_0 H -0.2421887103 -0.3259268901 -1.0873547244 H 0.0677642000 0 H3_0 H -0.3947249548 -0.2536242911 -1.1215203519 H 0.0677642000 0 H8_0 H -0.5016885063 -0.5247062853 -1.1106771554 H 0.1201610000 0 C3_0 C -0.6927525315 -0.3948809085 -0.7841450206 C3 -0.3694294000 2 C7_0 C -0.5473566524 -0.2735203749 -0.8351031438 C3 -0.1393062000 2 N2_0 N -0.7050006940 -0.6670264024 -0.9957531943 N -0.4826460000 1 N1_0 N -0.7727656605 -0.4863704755 -0.7836561200 N 0.6580224000 2 C4_0 C -0.6839792658 -0.3337882740 -0.7239449868 C3 -0.0094750000 2 C6_0 C -0.5400251376 -0.2146725997 -0.7755107822 C3 -0.1201610000 2 H7_0 H -0.4921019620 -0.2472227886 -0.8769454477 H 0.1201610000 0 O0_0 O -0.7932279395 -0.5414862291 -0.8380250667 O1 -0.3770620000 2 O1_0 O -0.8222329809 -0.5100879153 -0.7295612305 O1 -0.3770620000 2 C5_0 C -0.6083101956 -0.2445505752 -0.7192672340 C3 -0.1201610000 2 H4_0 H -0.7386510978 -0.3596781792 -0.6817305063 H 0.1201610000 0 H6_0 H -0.4787717097 -0.1448044472 -0.7723788764 H 0.1201610000 0 H5_0 H -0.6012713085 -0.1977905300 -0.6725207353 H 0.1201610000 0 H6_1 H -0.6388501705 -0.1197238018 -1.0371536648 H 0.1201610000 0 C6_1 C -0.5777931342 -0.0497188220 -1.0331237612 C3 -0.1201610000 2 C5_1 C -0.4992920482 -0.0220936746 -1.0862471123 C3 -0.1201610000 2 C7_1 C -0.5800288629 0.0111035065 -0.9751009463 C3 -0.1393062000 2 C4_1 C -0.4264295966 0.0682741880 -1.0809638039 C3 -0.0094750000 2 H5_1 H -0.4956782271 -0.0707427714 -1.1314037161 H 0.1201610000 0 C2_1 C -0.5044467925 0.1033997660 -0.9668563045 C3 0.4659746000 2 H7_1 H -0.6419832884 -0.0138512975 -0.9354066235 H 0.1201610000 0 C3_1 C -0.4286241792 0.1317797391 -1.0227355843 C3 -0.3694294000 2 H4_1 H -0.3646773746 0.0920735255 -1.1210134064 H 0.1201610000 0 N0_1 N -0.5016132836 0.1647679072 -0.9097481869 N -0.5066723000 2 N1_1 N -0.3509950488 0.2244662956 -1.0228381098 N 0.6580224000 2 C8_1 C -0.5716927595 0.1606131380 -0.8528453491 C3 0.4517458000 2 H0_1 H -0.4419879653 0.2292033860 -0.9145034649 H 0.3325750000 0 O0_1 O -0.3362588659 0.2809810515 -0.9691662976 O1 -0.3770620000 2 O1_1 O -0.2978787751 0.2476014564 -1.0760040798 O1 -0.3770620000 2 S0_1 S -0.6750721845 0.0629981723 -0.8292044945 S2 -0.0456008000 3 C9_1 C -0.5658936881 0.2393989018 -0.8039201311 C3 -0.4854364000 2 C11_1 C -0.7101973938 0.1257339190 -0.7545487979 C3 0.0995224000 2 C0_1 C -0.4892165382 0.3288192719 -0.8102138407 C2 0.5043514000 1 C10_1 C -0.6454355802 0.2181767020 -0.7485793561 C3 -0.1193350000 2 C1_1 C -0.8004992776 0.0784763597 -0.7069573789 C4 -0.1639421000 3 N2_1 N -0.4240449817 0.4025152891 -0.8161373675 N -0.4826460000 1 H8_1 H -0.6560004627 0.2708154105 -0.7064519148 H 0.1201610000 0 H1_1 H -0.9071807281 0.0580034162 -0.7353749742 H 0.0677642000 0 H2_1 H -0.8129079065 0.1311024782 -0.6645729790 H 0.0677642000 0 H3_1 H -0.7508171541 0.0092007521 -0.6832179473 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_362 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.2897548351 _cell_length_b 8.1467318074 _cell_length_c 21.0098420411 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.9943658350 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3980792297 -0.2806965279 -0.5481022011 S2 -0.0456008000 3 C8_0 C -0.3834637715 -0.0760634195 -0.5304354898 C3 0.4517458000 2 C11_0 C -0.4207102189 -0.2372148816 -0.6253627606 C3 0.0995224000 2 N0_0 N -0.3622978311 -0.0109931728 -0.4742372407 N -0.5066723000 2 C9_0 C -0.3965659800 0.0225181978 -0.5831643457 C3 -0.4854364000 2 C1_0 C -0.4399669762 -0.3707719933 -0.6700077803 C4 -0.1639421000 3 C10_0 C -0.4177113072 -0.0715434504 -0.6364070135 C3 -0.1193350000 2 C2_0 C -0.3509163485 -0.0806211967 -0.4167080951 C3 0.4659746000 2 H0_0 H -0.3559991442 0.1158852311 -0.4725608348 H 0.3325750000 0 C0_0 C -0.3905649570 0.1948221650 -0.5818229588 C2 0.5043514000 1 H1_0 H -0.5051191769 -0.4381856762 -0.6515159642 H 0.0677642000 0 H2_0 H -0.3821133914 -0.4607387394 -0.6772513315 H 0.0677642000 0 H3_0 H -0.4466813558 -0.3173739469 -0.7169691445 H 0.0677642000 0 H8_0 H -0.4310303248 -0.0162650868 -0.6812604743 H 0.1201610000 0 C3_0 C -0.3344125207 0.0218309984 -0.3639963941 C3 -0.3694294000 2 C7_0 C -0.3540955568 -0.2519490228 -0.4053741165 C3 -0.1393062000 2 N2_0 N -0.3855409096 0.3381075937 -0.5791258969 N -0.4826460000 1 N1_0 N -0.3308727463 0.1970919192 -0.3681074367 N 0.6580224000 2 C4_0 C -0.3214348669 -0.0473746399 -0.3046682025 C3 -0.0094750000 2 C6_0 C -0.3414153680 -0.3172871282 -0.3465162862 C3 -0.1201610000 2 H7_0 H -0.3657853059 -0.3361107654 -0.4435271407 H 0.1201610000 0 O0_0 O -0.3403994495 0.2678785754 -0.4204110406 O1 -0.3770620000 2 O1_0 O -0.3188625279 0.2782426980 -0.3194849552 O1 -0.3770620000 2 C5_0 C -0.3251695227 -0.2150647180 -0.2954417508 C3 -0.1201610000 2 H4_0 H -0.3078585120 0.0356726195 -0.2666611620 H 0.1201610000 0 H6_0 H -0.3421390796 -0.4503102747 -0.3406067025 H 0.1201610000 0 H5_0 H -0.3138650197 -0.2663181403 -0.2493741930 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_363 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9024057778 _cell_length_b 30.6571782930 _cell_length_c 20.1420929123 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.4459875115 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4813875683 0.1919637182 0.2089179675 S2 -0.0456008000 3 C8_0 C -0.3594933027 0.1402211730 0.2289281386 C3 0.4517458000 2 C11_0 C -0.5256395158 0.1765789224 0.1279953999 C3 0.0995224000 2 N0_0 N -0.2683082313 0.1270318660 0.2881030297 N -0.5066723000 2 C9_0 C -0.3526549898 0.1119784632 0.1738108348 C3 -0.4854364000 2 C1_0 C -0.6181497363 0.2095069015 0.0801291288 C4 -0.1639421000 3 C10_0 C -0.4516680278 0.1332013672 0.1174440412 C3 -0.1193350000 2 C2_0 C -0.2622635467 0.1485222257 0.3474608049 C3 0.4659746000 2 H0_0 H -0.1810158943 0.0951394402 0.2897836664 H 0.3325750000 0 C0_0 C -0.2302337900 0.0686976586 0.1725596744 C2 0.5043514000 1 H1_0 H -0.8115624843 0.2331412668 0.1056958040 H 0.0677642000 0 H2_0 H -0.7228004080 0.1933211451 0.0398649540 H 0.0677642000 0 H3_0 H -0.3843468119 0.2279123617 0.0561076979 H 0.0677642000 0 H8_0 H -0.4692936632 0.1162902592 0.0707787646 H 0.1201610000 0 C3_0 C -0.1479363516 0.1261598102 0.4017737279 C3 -0.3694294000 2 C7_0 C -0.3667427850 0.1924838458 0.3594772787 C3 -0.1393062000 2 N2_0 N -0.1141635108 0.0333505483 0.1702671792 N -0.4826460000 1 N1_0 N -0.0170428224 0.0823409644 0.3957811993 N 0.6580224000 2 C4_0 C -0.1532593363 0.1470827310 0.4640305831 C3 -0.0094750000 2 C6_0 C -0.3672346072 0.2124524618 0.4211304508 C3 -0.1201610000 2 H7_0 H -0.4534129915 0.2114898576 0.3203624042 H 0.1201610000 0 O0_0 O -0.0115083653 0.0613283904 0.3413129284 O1 -0.3770620000 2 O1_0 O 0.0940145056 0.0657766890 0.4439972416 O1 -0.3770620000 2 C5_0 C -0.2629080871 0.1897463369 0.4742989455 C3 -0.1201610000 2 H4_0 H -0.0652984823 0.1283957659 0.5033059180 H 0.1201610000 0 H6_0 H -0.4504622817 0.2463269707 0.4276820937 H 0.1201610000 0 H5_0 H -0.2654371080 0.2053062562 0.5229883391 H 0.1201610000 0 N2_1 N -0.1837137773 0.2913128682 0.1555041224 N -0.4826460000 1 C0_1 C -0.0880458229 0.3270474579 0.1615738340 C2 0.5043514000 1 C9_1 C 0.0161074027 0.3706229254 0.1676091459 C3 -0.4854364000 2 C8_1 C -0.0936258188 0.3957033114 0.2263278646 C3 0.4517458000 2 C10_1 C 0.2216125882 0.3950704486 0.1136593006 C3 -0.1193350000 2 S0_1 S 0.0588534521 0.4485217716 0.2127607549 S2 -0.0456008000 3 N0_1 N -0.2954795313 0.3788367006 0.2843822980 N -0.5066723000 2 C11_1 C 0.2668468271 0.4377453817 0.1297227956 C3 0.0995224000 2 H8_1 H 0.3329084707 0.3810459697 0.0645031229 H 0.1201610000 0 C2_1 C -0.4417374462 0.3976167426 0.3451196487 C3 0.4659746000 2 H0_1 H -0.3636556573 0.3461772784 0.2831854678 H 0.3325750000 0 C1_1 C 0.4523592501 0.4731077274 0.0860837998 C4 -0.1639421000 3 C3_1 C -0.6616527864 0.3723109645 0.3967972101 C3 -0.3694294000 2 C7_1 C -0.3886382285 0.4417367201 0.3608084593 C3 -0.1393062000 2 H1_1 H 0.2665500961 0.4936888163 0.0657972156 H 0.0677642000 0 H2_1 H 0.6355910848 0.4588367660 0.0431086280 H 0.0677642000 0 H3_1 H 0.5995975781 0.4946372764 0.1136605913 H 0.0677642000 0 N1_1 N -0.7474987381 0.3274923604 0.3873557836 N 0.6580224000 2 C4_1 C -0.8097096826 0.3909901532 0.4597094831 C3 -0.0094750000 2 C6_1 C -0.5388808968 0.4593675371 0.4230291606 C3 -0.1201610000 2 H7_1 H -0.2243622800 0.4630135524 0.3245811361 H 0.1201610000 0 O0_1 O -0.6100040056 0.3082391557 0.3328664026 O1 -0.3770620000 2 O1_1 O -0.9569594074 0.3083146627 0.4330483471 O1 -0.3770620000 2 C5_1 C -0.7502222656 0.4341616374 0.4733973242 C3 -0.1201610000 2 H4_1 H -0.9738999992 0.3702221792 0.4967464383 H 0.1201610000 0 H6_1 H -0.4892486031 0.4936407483 0.4318446027 H 0.1201610000 0 H5_1 H -0.8677909782 0.4482532495 0.5223663520 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_364 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 25.0597840948 _cell_length_b 3.8699777531 _cell_length_c 30.7445051673 _cell_angle_alpha 90.0000000000 _cell_angle_beta 126.6792470303 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6511190008 0.5645180370 0.9911659320 S2 -0.0456008000 3 C8_0 C 0.6694153747 0.4478440807 1.0530347721 C3 0.4517458000 2 C11_0 C 0.5690944776 0.4251107361 0.9553562523 C3 0.0995224000 2 N0_0 N 0.7284359515 0.4891801956 1.1036171589 N -0.5066723000 2 C9_0 C 0.6132113101 0.2998915455 1.0454096580 C3 -0.4854364000 2 C1_0 C 0.5217402197 0.4613854894 0.8953354021 C4 -0.1639421000 3 C10_0 C 0.5568504862 0.2918488658 0.9897718882 C3 -0.1193350000 2 C2_0 C 0.7887410211 0.6219009258 1.1207756489 C3 0.4659746000 2 H0_0 H 0.7292972642 0.4084673063 1.1362389398 H 0.3325750000 0 C0_0 C 0.6139212208 0.1635794472 1.0882150512 C2 0.5043514000 1 H1_0 H 0.5418757302 0.3488747322 0.8751120099 H 0.0677642000 0 H2_0 H 0.5107572060 0.7344633071 0.8835440423 H 0.0677642000 0 H3_0 H 0.4748619178 0.3316997002 0.8808302452 H 0.0677642000 0 H8_0 H 0.5085883068 0.1893374140 0.9755781133 H 0.1201610000 0 C3_0 C 0.8428522072 0.6308120262 1.1776204333 C3 -0.3694294000 2 C7_0 C 0.8017848476 0.7528821529 1.0850266592 C3 -0.1393062000 2 N2_0 N 0.6147914914 0.0413932599 1.1235093578 N -0.4826460000 1 N1_0 N 0.8379478844 0.4901113986 1.2183278802 N 0.6580224000 2 C4_0 C 0.9048913577 0.7696147180 1.1959064224 C3 -0.0094750000 2 C6_0 C 0.8633880479 0.8859823053 1.1038603378 C3 -0.1201610000 2 H7_0 H 0.7630737939 0.7488054084 1.0414587903 H 0.1201610000 0 O0_0 O 0.8882075027 0.4883784297 1.2666416192 O1 -0.3770620000 2 O1_0 O 0.7830929123 0.3649562554 1.2044464024 O1 -0.3770620000 2 C5_0 C 0.9154998111 0.8967533851 1.1597079657 C3 -0.1201610000 2 H4_0 H 0.9439095305 0.7723730786 1.2394026730 H 0.1201610000 0 H6_0 H 0.8709719048 0.9796153438 1.0744470896 H 0.1201610000 0 H5_0 H 0.9638619276 1.0018731197 1.1743206458 H 0.1201610000 0 O0_1 O 0.6054977467 0.8854396038 0.8679413169 O1 -0.3770620000 2 N1_1 N 0.6569740981 0.8100115647 0.8723091596 N 0.6580224000 2 O1_1 O 0.7141278344 0.8863195102 0.9146596100 O1 -0.3770620000 2 C3_1 C 0.6510537827 0.6383151873 0.8282737276 C3 -0.3694294000 2 C2_1 C 0.7073519432 0.5646920749 0.8284564262 C3 0.4659746000 2 C4_1 C 0.5863660500 0.5538134642 0.7830895210 C3 -0.0094750000 2 N0_1 N 0.7699980524 0.6481253821 0.8727336799 N -0.5066723000 2 C7_1 C 0.6940740416 0.4088495343 0.7813015914 C3 -0.1393062000 2 C5_1 C 0.5753879838 0.4021391980 0.7377773338 C3 -0.1201610000 2 H4_1 H 0.5455142029 0.6130221485 0.7850947966 H 0.1201610000 0 C8_1 C 0.8311064082 0.6237262167 0.8828928158 C3 0.4517458000 2 H0_1 H 0.7690026633 0.7542669871 0.9032772097 H 0.3325750000 0 C6_1 C 0.6298914366 0.3307307486 0.7371438576 C3 -0.1201610000 2 H7_1 H 0.7346574358 0.3488206536 0.7789111333 H 0.1201610000 0 H5_1 H 0.5249126934 0.3424435436 0.7028067741 H 0.1201610000 0 S0_1 S 0.8492237438 0.4712537321 0.8402500486 S2 -0.0456008000 3 C9_1 C 0.8894945900 0.7336609591 0.9321955904 C3 -0.4854364000 2 H6_1 H 0.6222544467 0.2165949392 0.7014397340 H 0.1201610000 0 C11_1 C 0.9339604508 0.5492423134 0.8875400743 C3 0.0995224000 2 C0_1 C 0.8887465188 0.8810058343 0.9736956008 C2 0.5043514000 1 C10_1 C 0.9472501078 0.6888058959 0.9339540965 C3 -0.1193350000 2 C1_1 C 0.9818823397 0.4616000990 0.8755793047 C4 -0.1639421000 3 N2_1 N 0.8868406259 1.0091580989 1.0072756045 N -0.4826460000 1 H8_1 H 0.9971642712 0.7592147848 0.9684847039 H 0.1201610000 0 H1_1 H 0.9866764432 0.1806980620 0.8741055573 H 0.0677642000 0 H2_1 H 0.9657511396 0.5663662655 0.8362482169 H 0.0677642000 0 H3_1 H 1.0310642447 0.5655993065 0.9078055386 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_365 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.7893357200 _cell_length_b 12.8031242884 _cell_length_c 21.8205786805 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.5635811022 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6897725687 0.7973817697 -0.3509424057 S2 -0.0456008000 3 C8_0 C -0.8058580032 0.6873795301 -0.3703574060 C3 0.4517458000 2 C11_0 C -0.5809031792 0.7454469323 -0.2791978741 C3 0.0995224000 2 N0_0 N -0.9251204755 0.6715663350 -0.4245090039 N -0.5066723000 2 C9_0 C -0.7612436012 0.6127185536 -0.3215263116 C3 -0.4854364000 2 C1_0 C -0.4514690209 0.8089767216 -0.2374092191 C4 -0.1639421000 3 C10_0 C -0.6322638563 0.6469420829 -0.2704500568 C3 -0.1193350000 2 C2_0 C -0.9836599379 0.7326154301 -0.4771461169 C3 0.4659746000 2 H0_0 H -0.9854143414 0.6011632261 -0.4283960961 H 0.3325750000 0 C0_0 C -0.8397621111 0.5161540240 -0.3236564232 C2 0.5043514000 1 H1_0 H -0.4210736786 0.8763185165 -0.2628844661 H 0.0677642000 0 H2_0 H -0.3434901174 0.7622727450 -0.2211197913 H 0.0677642000 0 H3_0 H -0.4841086264 0.8386835893 -0.1953278727 H 0.0677642000 0 H8_0 H -0.5800296591 0.5991758565 -0.2288314940 H 0.1201610000 0 C3_0 C -1.1161451421 0.6972245841 -0.5268708501 C3 -0.3694294000 2 C7_0 C -0.9198881233 0.8308968475 -0.4862597457 C3 -0.1393062000 2 N2_0 N -0.9081379698 0.4370287450 -0.3259984408 N -0.4826460000 1 N1_0 N -1.1929990394 0.5994185609 -0.5241790828 N 0.6580224000 2 C4_0 C -1.1778199111 0.7584425783 -0.5813360400 C3 -0.0094750000 2 C6_0 C -0.9812812655 0.8890790959 -0.5406580572 C3 -0.1201610000 2 H7_0 H -0.8180903901 0.8621908694 -0.4511005574 H 0.1201610000 0 O0_0 O -1.3134787273 0.5754847600 -0.5669464774 O1 -0.3770620000 2 O1_0 O -1.1370059102 0.5382140673 -0.4777505955 O1 -0.3770620000 2 C5_0 C -1.1116352520 0.8536300358 -0.5887047038 C3 -0.1201610000 2 H4_0 H -1.2778629854 0.7268940367 -0.6170852614 H 0.1201610000 0 H6_0 H -0.9258236470 0.9630363803 -0.5464348960 H 0.1201610000 0 H5_0 H -1.1581731936 0.9007925225 -0.6311191056 H 0.1201610000 0 O1_1 O -0.5153274438 1.0089133358 -0.3874225410 O1 -0.3770620000 2 N1_1 N -0.5404647855 1.0641127116 -0.4363224396 N 0.6580224000 2 O0_1 O -0.6489105362 1.0410249880 -0.4857763525 O1 -0.3770620000 2 C3_1 C -0.4465799110 1.1555489814 -0.4362655459 C3 -0.3694294000 2 C2_1 C -0.4802213473 1.2300350226 -0.4874522739 C3 0.4659746000 2 C4_1 C -0.3178576476 1.1697991887 -0.3825526567 C3 -0.0094750000 2 N0_1 N -0.6018173963 1.2121898427 -0.5407688408 N -0.5066723000 2 C7_1 C -0.3830910390 1.3196957419 -0.4790646482 C3 -0.1393062000 2 C5_1 C -0.2248350302 1.2579496373 -0.3764427888 C3 -0.1201610000 2 H4_1 H -0.2919275565 1.1080319259 -0.3472049292 H 0.1201610000 0 C8_1 C -0.6629459348 1.2702056174 -0.5945562309 C3 0.4517458000 2 H0_1 H -0.6546216875 1.1405186916 -0.5381937305 H 0.3325750000 0 C6_1 C -0.2596904128 1.3332848572 -0.4248847834 C3 -0.1201610000 2 H7_1 H -0.4019217439 1.3797671418 -0.5156056157 H 0.1201610000 0 H5_1 H -0.1232441754 1.2686821941 -0.3355494878 H 0.1201610000 0 S0_1 S -0.6083468382 1.3948291410 -0.6103171514 S2 -0.0456008000 3 C9_1 C -0.7866245407 1.2344203929 -0.6454382375 C3 -0.4854364000 2 H6_1 H -0.1870129009 1.4029455185 -0.4210809747 H 0.1201610000 0 C11_1 C -0.7480071858 1.4001080161 -0.6838240666 C3 0.0995224000 2 C0_1 C -0.8552728263 1.1348597243 -0.6465105954 C2 0.5043514000 1 C10_1 C -0.8336546871 1.3096158185 -0.6953318519 C3 -0.1193350000 2 C1_1 C -0.7577281975 1.4931015358 -0.7258141860 C4 -0.1639421000 3 N2_1 N -0.9123322627 1.0520015592 -0.6472006814 N -0.4826460000 1 H8_1 H -0.9271605104 1.2953390524 -0.7386058351 H 0.1201610000 0 H1_1 H -0.7592995187 1.5665800300 -0.7000325710 H 0.0677642000 0 H2_1 H -0.8665645736 1.4900231280 -0.7648053381 H 0.0677642000 0 H3_1 H -0.6566577680 1.4961882489 -0.7465814547 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_366 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 41.7422116369 _cell_length_b 3.8780256332 _cell_length_c 14.5385253501 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0595369970 0.1621940825 0.0383902161 S2 -0.0456008000 3 C8_0 C 0.0561099846 0.0586715464 -0.0765772534 C3 0.4517458000 2 C11_0 C 0.0983842001 0.3154400456 0.0255111740 C3 0.0995224000 2 N0_0 N 0.0301798741 -0.0888041821 -0.1192102392 N -0.5066723000 2 C9_0 C 0.0843993461 0.1473936469 -0.1233314593 C3 -0.4854364000 2 C1_0 C 0.1159613539 0.4470018703 0.1077762923 C4 -0.1639421000 3 C10_0 C 0.1081870313 0.2920168337 -0.0641386427 C3 -0.1193350000 2 C2_0 C 0.0011027617 -0.1963493880 -0.0856207716 C3 0.4659746000 2 H0_0 H 0.0323451158 -0.1408779132 -0.1889062103 H 0.3325750000 0 C0_0 C 0.0881118987 0.0913780625 -0.2185050851 C2 0.5043514000 1 H1_0 H 0.1213586294 0.2406618491 0.1574650932 H 0.0677642000 0 H2_0 H 0.1020375647 0.6443280311 0.1445488770 H 0.0677642000 0 H3_0 H 0.1387922562 0.5602183114 0.0860290224 H 0.0677642000 0 H8_0 H 0.1314937761 0.3753031630 -0.0894723068 H 0.1201610000 0 C3_0 C -0.0215632878 -0.3625642576 -0.1452158785 C3 -0.3694294000 2 C7_0 C -0.0082351566 -0.1536747901 0.0070342688 C3 -0.1393062000 2 N2_0 N 0.0900864539 0.0400966567 -0.2976596620 N -0.4826460000 1 N1_0 N -0.0147894134 -0.4392614900 -0.2397764149 N 0.6580224000 2 C4_0 C -0.0516566295 -0.4678070102 -0.1120305967 C3 -0.0094750000 2 C6_0 C -0.0379637851 -0.2587501113 0.0381834375 C3 -0.1201610000 2 H7_0 H 0.0077958000 -0.0335832603 0.0563522899 H 0.1201610000 0 O0_0 O -0.0342916439 -0.6142856811 -0.2851091473 O1 -0.3770620000 2 O1_0 O 0.0110121742 -0.3303951994 -0.2752832053 O1 -0.3770620000 2 C5_0 C -0.0600864455 -0.4150396810 -0.0213667968 C3 -0.1201610000 2 H4_0 H -0.0676659310 -0.5940289536 -0.1604313788 H 0.1201610000 0 H6_0 H -0.0442782184 -0.2177499474 0.1099322699 H 0.1201610000 0 H5_0 H -0.0833667748 -0.4967315767 0.0044395262 H 0.1201610000 0 H4_1 H 0.1747982989 -0.0336558823 0.1171956851 H 0.1201610000 0 C4_1 C 0.1940551416 0.0364052971 0.0705045371 C3 -0.0094750000 2 C3_1 C 0.2211541018 0.1959709792 0.1094862457 C3 -0.3694294000 2 C5_1 C 0.1923336459 -0.0261217422 -0.0225806174 C3 -0.1201610000 2 N1_1 N 0.2201433102 0.2547773510 0.2063590225 N 0.6580224000 2 C2_1 C 0.2478721156 0.2949592736 0.0532728152 C3 0.4659746000 2 C6_1 C 0.2182374910 0.0712252629 -0.0785504363 C3 -0.1201610000 2 H5_1 H 0.1716037504 -0.1509567698 -0.0533458714 H 0.1201610000 0 O0_1 O 0.2437563446 0.4008849339 0.2454037682 O1 -0.3770620000 2 O1_1 O 0.1960886501 0.1636922442 0.2511820757 O1 -0.3770620000 2 N0_1 N 0.2744254599 0.4443127919 0.0920399952 N -0.5066723000 2 C7_1 C 0.2451396308 0.2270610488 -0.0418801846 C3 -0.1393062000 2 H6_1 H 0.2172600834 0.0229053119 -0.1522257022 H 0.1201610000 0 C8_1 C 0.3022431171 0.5678585222 0.0536739574 C3 0.4517458000 2 H0_1 H 0.2721609120 0.4633352634 0.1628015905 H 0.3325750000 0 H7_1 H 0.2644085938 0.2952786295 -0.0886471302 H 0.1201610000 0 S0_1 S 0.3087767265 0.6522285231 -0.0612127039 S2 -0.0456008000 3 C9_1 C 0.3292716816 0.6608247055 0.1055931349 C3 -0.4854364000 2 C11_1 C 0.3471870281 0.8064356775 -0.0414620126 C3 0.0995224000 2 C0_1 C 0.3309575160 0.6155923643 0.2017800018 C2 0.5043514000 1 C10_1 C 0.3545764404 0.7971239039 0.0502870189 C3 -0.1193350000 2 C1_1 C 0.3672365750 0.9221519680 -0.1207140767 C4 -0.1639421000 3 N2_1 N 0.3319002331 0.5743909867 0.2815329523 N -0.4826460000 1 H8_1 H 0.3771497317 0.8844133130 0.0798669659 H 0.1201610000 0 H1_1 H 0.3898132529 1.0305984063 -0.0951746778 H 0.0677642000 0 H2_1 H 0.3729392932 0.7070541260 -0.1673924911 H 0.0677642000 0 H3_1 H 0.3549011132 1.1188371458 -0.1619871150 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_367 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.6985796041 _cell_length_b 23.1253758295 _cell_length_c 11.3426654137 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.4587968238 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6333589791 0.9534023684 0.3678766142 S2 -0.0456008000 3 C8_0 C -0.7482010196 0.9108828575 0.2622511527 C3 0.4517458000 2 C11_0 C -0.7241531794 1.0176467152 0.3053366591 C3 0.0995224000 2 N0_0 N -0.7520789968 0.8517399722 0.2569752080 N -0.5066723000 2 C9_0 C -0.8555920539 0.9463754905 0.1820810695 C3 -0.4854364000 2 C1_0 C -0.6701548046 1.0743783872 0.3584804132 C4 -0.1639421000 3 C10_0 C -0.8396308922 1.0066583670 0.2076963552 C3 -0.1193350000 2 C2_0 C -0.6378637683 0.8100460769 0.3185622288 C3 0.4659746000 2 H0_0 H -0.8653834863 0.8332292686 0.1981779992 H 0.3325750000 0 C0_0 C -0.9697347597 0.9231681864 0.0880467905 C2 0.5043514000 1 H1_0 H -0.7521036963 1.1093573414 0.3102032528 H 0.0677642000 0 H2_0 H -0.4363158817 1.0820248326 0.3526675500 H 0.0677642000 0 H3_0 H -0.7870302292 1.0773084434 0.4544392240 H 0.0677642000 0 H8_0 H -0.9080610988 1.0405332896 0.1535150473 H 0.1201610000 0 C3_0 C -0.6875520096 0.7499701337 0.2989240377 C3 -0.3694294000 2 C7_0 C -0.4677451660 0.8229695198 0.4023528097 C3 -0.1393062000 2 N2_0 N -1.0663628677 0.9023725113 0.0115955421 N -0.4826460000 1 N1_0 N -0.8550257269 0.7306753640 0.2156667658 N 0.6580224000 2 C4_0 C -0.5731947467 0.7068942746 0.3620033948 C3 -0.0094750000 2 C6_0 C -0.3551435833 0.7798590129 0.4630629821 C3 -0.1201610000 2 H7_0 H -0.4198035800 0.8677609883 0.4190187972 H 0.1201610000 0 O0_0 O -0.9747693265 0.7677557975 0.1604200791 O1 -0.3770620000 2 O1_0 O -0.8800189868 0.6779324037 0.1986300731 O1 -0.3770620000 2 C5_0 C -0.4082288373 0.7213062927 0.4437386149 C3 -0.1201610000 2 H4_0 H -0.6228507671 0.6620996909 0.3458318144 H 0.1201610000 0 H6_0 H -0.2235036006 0.7915442965 0.5269019782 H 0.1201610000 0 H5_0 H -0.3177049451 0.6874011829 0.4907408927 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_368 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8846980996 _cell_length_b 20.7546217516 _cell_length_c 15.1290262999 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.9992951055 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9432080216 0.6441021471 0.3340666267 S2 -0.0456008000 3 C8_0 C -0.9256443969 0.6638385756 0.4437274653 C3 0.4517458000 2 C11_0 C -0.8036278031 0.5656239409 0.3449273419 C3 0.0995224000 2 N0_0 N -1.0136719515 0.7218985022 0.4859551097 N -0.5066723000 2 C9_0 C -0.8078094453 0.6109706895 0.4868744464 C3 -0.4854364000 2 C1_0 C -0.7633811981 0.5190776445 0.2683688953 C4 -0.1639421000 3 C10_0 C -0.7420562289 0.5556235547 0.4293685060 C3 -0.1193350000 2 C2_0 C -1.1288232454 0.7785902515 0.4563337438 C3 0.4659746000 2 H0_0 H -0.9905027702 0.7256348147 0.5527831790 H 0.3325750000 0 C0_0 C -0.7469387202 0.6139228987 0.5751570443 C2 0.5043514000 1 H1_0 H -0.5916404105 0.5389027757 0.2065904701 H 0.0677642000 0 H2_0 H -1.0184305705 0.5073164645 0.2525486110 H 0.0677642000 0 H3_0 H -0.6479573901 0.4742100430 0.2869686274 H 0.0677642000 0 H8_0 H -0.6512204818 0.5096983677 0.4500031934 H 0.1201610000 0 C3_0 C -1.1844354376 0.8337047557 0.5152096570 C3 -0.3694294000 2 C7_0 C -1.1958400030 0.7869848155 0.3688897203 C3 -0.1393062000 2 N2_0 N -0.6870847761 0.6170454774 0.6476059608 N -0.4826460000 1 N1_0 N -1.1077163508 0.8333635808 0.6034529258 N 0.6580224000 2 C4_0 C -1.3061879320 0.8922348054 0.4866910484 C3 -0.0094750000 2 C6_0 C -1.3177656921 0.8448969123 0.3423476358 C3 -0.1201610000 2 H7_0 H -1.1533662862 0.7475543507 0.3203185520 H 0.1201610000 0 O0_0 O -1.0203890699 0.7810337248 0.6358408919 O1 -0.3770620000 2 O1_0 O -1.1227020917 0.8849963341 0.6465980699 O1 -0.3770620000 2 C5_0 C -1.3760415712 0.8979814783 0.4016060389 C3 -0.1201610000 2 H4_0 H -1.3442162596 0.9322244874 0.5343232332 H 0.1201610000 0 H6_0 H -1.3698033985 0.8489934053 0.2747128881 H 0.1201610000 0 H5_0 H -1.4763921856 0.9430494766 0.3806950367 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_369 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9792696966 _cell_length_b 8.0856437658 _cell_length_c 21.8236477545 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.5081121134 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8020558424 -0.0435748170 -0.9526864160 S2 -0.0456008000 3 C8_0 C 0.7985445869 0.1550845936 -0.9234097696 C3 0.4517458000 2 C11_0 C 0.8826176695 0.0092545541 -1.0244444049 C3 0.0995224000 2 N0_0 N 0.7433822289 0.2103811469 -0.8659569640 N -0.5066723000 2 C9_0 C 0.8594823005 0.2588169672 -0.9683817619 C3 -0.4854364000 2 C1_0 C 0.9154621430 -0.1191868883 -1.0743639372 C4 -0.1639421000 3 C10_0 C 0.9065653082 0.1734789434 -1.0253012807 C3 -0.1193350000 2 C2_0 C 0.6905325778 0.1274987968 -0.8136256787 C3 0.4659746000 2 H0_0 H 0.7392759778 0.3372515568 -0.8589763640 H 0.3325750000 0 C0_0 C 0.8729004730 0.4277070744 -0.9570416051 C2 0.5043514000 1 H1_0 H 0.9348605930 -0.2351057096 -1.0541325274 H 0.0677642000 0 H2_0 H 0.9798581230 -0.0742582367 -1.1102247263 H 0.0677642000 0 H3_0 H 0.8570410267 -0.1469335273 -1.0984925547 H 0.0677642000 0 H8_0 H 0.9589087486 0.2334120625 -1.0642589489 H 0.1201610000 0 C3_0 C 0.6367135644 0.2175412339 -0.7591226223 C3 -0.3694294000 2 C7_0 C 0.6858337165 -0.0469122677 -0.8093509270 C3 -0.1393062000 2 N2_0 N 0.8837684616 0.5676591254 -0.9465288799 N -0.4826460000 1 N1_0 N 0.6318411139 0.3943122193 -0.7573413930 N 0.6580224000 2 C4_0 C 0.5852424723 0.1341648068 -0.7042016799 C3 -0.0094750000 2 C6_0 C 0.6325242347 -0.1264173733 -0.7554124575 C3 -0.1201610000 2 H7_0 H 0.7264859810 -0.1221843042 -0.8485528238 H 0.1201610000 0 O0_0 O 0.5817605125 0.4649948619 -0.7090257011 O1 -0.3770620000 2 O1_0 O 0.6786973913 0.4766197585 -0.8048509761 O1 -0.3770620000 2 C5_0 C 0.5824260301 -0.0360785920 -0.7020490341 C3 -0.1201610000 2 H4_0 H 0.5485205250 0.2088454304 -0.6637899889 H 0.1201610000 0 H6_0 H 0.6306168199 -0.2611482008 -0.7547127815 H 0.1201610000 0 H5_0 H 0.5419645142 -0.0994258990 -0.6594359764 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_370 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.7200719193 _cell_length_b 3.8472868518 _cell_length_c 15.1561124011 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.1728436299 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4556416836 0.0511602319 -0.1249538819 S2 -0.0456008000 3 C8_0 C -0.4508458287 -0.0690383410 -0.0215359161 C3 0.4517458000 2 C11_0 C -0.4761374469 -0.0761826581 -0.0984061931 C3 0.0995224000 2 N0_0 N -0.4361261020 -0.0102030161 0.0103039206 N -0.5066723000 2 C9_0 C -0.4647513253 -0.2066913470 0.0311315030 C3 -0.4854364000 2 C1_0 C -0.4879422095 -0.0463904281 -0.1647663466 C4 -0.1639421000 3 C10_0 C -0.4790204431 -0.2066709638 -0.0137193412 C3 -0.1193350000 2 C2_0 C -0.4207329418 0.0555990562 -0.0349030668 C3 0.4659746000 2 H0_0 H -0.4364290684 0.0140825184 0.0784860012 H 0.3325750000 0 C0_0 C -0.4642891221 -0.3360139079 0.1176540695 C2 0.5043514000 1 H1_0 H -0.4832313164 -0.1840914355 -0.2264980523 H 0.0677642000 0 H2_0 H -0.4899617976 0.2252124693 -0.1827795982 H 0.0677642000 0 H3_0 H -0.4998800040 -0.1591524999 -0.1370208333 H 0.0677642000 0 H8_0 H -0.4909774412 -0.3039623096 0.0163350115 H 0.1201610000 0 C3_0 C -0.4078988571 0.1898803026 0.0110013744 C3 -0.3694294000 2 C7_0 C -0.4166690428 -0.0062654365 -0.1271459500 C3 -0.1393062000 2 N2_0 N -0.4637269127 -0.4484695466 0.1890197823 N -0.4826460000 1 N1_0 N -0.4104731500 0.2704462807 0.1043926571 N 0.6580224000 2 C4_0 C -0.3920511684 0.2537072608 -0.0345393756 C3 -0.0094750000 2 C6_0 C -0.4009708921 0.0596865570 -0.1707584786 C3 -0.1201610000 2 H7_0 H -0.4257931346 -0.1184264565 -0.1648856563 H 0.1201610000 0 O0_0 O -0.3997253203 0.4403634731 0.1369950994 O1 -0.3770620000 2 O1_0 O -0.4235409686 0.1675938461 0.1515468262 O1 -0.3770620000 2 C5_0 C -0.3884913003 0.1909169356 -0.1247571585 C3 -0.1201610000 2 H4_0 H -0.3827689151 0.3488339867 0.0044430871 H 0.1201610000 0 H6_0 H -0.3983774545 0.0016304993 -0.2415451280 H 0.1201610000 0 H5_0 H -0.3761129343 0.2385954607 -0.1593555658 H 0.1201610000 0 H1_1 H -0.3739583909 0.1469814988 -0.3732678263 H 0.0677642000 0 C1_1 C -0.3621508992 0.0283068124 -0.3629461884 C4 -0.1639421000 3 C11_1 C -0.3501707529 0.0627121375 -0.4459566660 C3 0.0995224000 2 H2_1 H -0.3644044092 -0.2445400442 -0.3438072871 H 0.0677642000 0 H3_1 H -0.3574512501 0.1592287086 -0.3070331644 H 0.0677642000 0 S0_1 S -0.3297302150 -0.0682151514 -0.4491510093 S2 -0.0456008000 3 C10_1 C -0.3528457945 0.1960656897 -0.5264196003 C3 -0.1193350000 2 C8_1 C -0.3247139711 0.0519162882 -0.5593866587 C3 0.4517458000 2 C9_1 C -0.3385300020 0.1955390372 -0.5917723578 C3 -0.4854364000 2 H8_1 H -0.3647481528 0.2925089228 -0.5398819005 H 0.1201610000 0 N0_1 N -0.3098460511 0.0098619850 -0.6122571096 N -0.5066723000 2 C0_1 C -0.3380308651 0.3302044961 -0.6784327998 C2 0.5043514000 1 C2_1 C -0.2951434865 -0.1293166470 -0.5954200051 C3 0.4659746000 2 H0_1 H -0.3093844603 0.0775367563 -0.6788320452 H 0.3325750000 0 N2_1 N -0.3375039577 0.4484331786 -0.7500464829 N -0.4826460000 1 C3_1 C -0.2819364594 -0.1795769349 -0.6670396884 C3 -0.3694294000 2 C7_1 C -0.2920870914 -0.2295667976 -0.5095079800 C3 -0.1393062000 2 N1_1 N -0.2830658268 -0.0760974065 -0.7568703965 N 0.6580224000 2 C4_1 C -0.2669396453 -0.3305790217 -0.6512875101 C3 -0.0094750000 2 C6_1 C -0.2771983781 -0.3767748281 -0.4955386183 C3 -0.1201610000 2 H7_1 H -0.3013042711 -0.1843652826 -0.4518424681 H 0.1201610000 0 O0_1 O -0.2713117554 -0.1395677145 -0.8162748815 O1 -0.3770620000 2 O1_1 O -0.2958633111 0.0815930999 -0.7744353631 O1 -0.3770620000 2 C5_1 C -0.2645192283 -0.4305722928 -0.5666371786 C3 -0.1201610000 2 H4_1 H -0.2572845753 -0.3647760125 -0.7074149368 H 0.1201610000 0 H6_1 H -0.2754273856 -0.4488231132 -0.4279875253 H 0.1201610000 0 H5_1 H -0.2527927276 -0.5457460639 -0.5559996194 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_371 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8828231960 _cell_length_b 7.3325401811 _cell_length_c 82.1490503860 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8780272487 0.2501229665 0.0805395215 S2 -0.0456008000 3 C8_0 C 0.7297544875 0.0349524565 0.0756031080 C3 0.4517458000 2 C11_0 C 0.7601604319 0.2270475177 0.1008606046 C3 0.0995224000 2 N0_0 N 0.7462249080 -0.0504119070 0.0607856033 N -0.5066723000 2 C9_0 C 0.5854946552 -0.0497235334 0.0893355191 C3 -0.4854364000 2 C1_0 C 0.8250370227 0.3761012211 0.1128063766 C4 -0.1639421000 3 C10_0 C 0.6088100745 0.0612884733 0.1035485419 C3 -0.1193350000 2 C2_0 C 0.8766577554 0.0024434662 0.0460331850 C3 0.4659746000 2 H0_0 H 0.6484894084 -0.1821941248 0.0602219708 H 0.3325750000 0 C0_0 C 0.4273556129 -0.2222320933 0.0887436921 C2 0.5043514000 1 H1_0 H 0.7260162331 0.3363787160 0.1248120815 H 0.0677642000 0 H2_0 H 0.6985837877 0.5031059696 0.1090319243 H 0.0677642000 0 H3_0 H 1.1009179768 0.4064143358 0.1139634339 H 0.0677642000 0 H8_0 H 0.5154631515 0.0175564201 0.1153927160 H 0.1201610000 0 C3_0 C 0.8626457945 -0.1205009010 0.0324421860 C3 -0.3694294000 2 C7_0 C 1.0281911145 0.1749007318 0.0432346344 C3 -0.1393062000 2 N2_0 N 0.2898999168 -0.3643233647 0.0880423097 N -0.4826460000 1 N1_0 N 0.7053747700 -0.2972416218 0.0333869631 N 0.6580224000 2 C4_0 C 0.9974703079 -0.0695192114 0.0172333176 C3 -0.0094750000 2 C6_0 C 1.1608445821 0.2221218474 0.0281596233 C3 -0.1201610000 2 H7_0 H 1.0423890936 0.2745814898 0.0530109849 H 0.1201610000 0 O0_0 O 0.6907838622 -0.3941871432 0.0209295232 O1 -0.3770620000 2 O1_0 O 0.5794154563 -0.3517787473 0.0467838007 O1 -0.3770620000 2 C5_0 C 1.1467934064 0.0995985887 0.0150279766 C3 -0.1201610000 2 H4_0 H 0.9816017020 -0.1664418520 0.0072562643 H 0.1201610000 0 H6_0 H 1.2794572681 0.3558580917 0.0266498186 H 0.1201610000 0 H5_0 H 1.2528481161 0.1358734912 0.0031986073 H 0.1201610000 0 H8_1 H 1.2022083304 0.1228579108 0.1347394545 H 0.1201610000 0 C10_1 C 1.1137348384 0.0761623884 0.1465756458 C3 -0.1193350000 2 C9_1 C 1.1422029500 0.1837259724 0.1610151542 C3 -0.4854364000 2 C11_1 C 0.9702136544 -0.0919069076 0.1491489037 C3 0.0995224000 2 C0_1 C 1.2989796960 0.3568418976 0.1617153552 C2 0.5043514000 1 C8_1 C 1.0093471777 0.0943414064 0.1746571441 C3 0.4517458000 2 S0_1 S 0.8615235259 -0.1209142546 0.1694913009 S2 -0.0456008000 3 C1_1 C 0.9135712394 -0.2403931798 0.1370443389 C4 -0.1639421000 3 N2_1 N 1.4387249053 0.4983275375 0.1621753199 N -0.4826460000 1 N0_1 N 0.9654949622 0.1755369451 0.1896344554 N -0.5066723000 2 H1_1 H 0.6402362384 -0.2771368052 0.1360731732 H 0.0677642000 0 H2_1 H 1.0520294147 -0.3647932453 0.1405730621 H 0.0677642000 0 H3_1 H 1.0045798046 -0.1966016439 0.1250113618 H 0.0677642000 0 C2_1 C 0.9377607684 0.0925957878 0.2045595035 C3 0.4659746000 2 H0_1 H 0.9036865675 0.3124713620 0.1899930663 H 0.3325750000 0 C3_1 C 0.7889822626 0.1858208806 0.2181517996 C3 -0.3694294000 2 C7_1 C 1.0578600791 -0.0866924608 0.2072317123 C3 -0.1393062000 2 N1_1 N 0.6558666005 0.3678144140 0.2168533786 N 0.6580224000 2 C4_1 C 0.7592477626 0.0988510501 0.2333449311 C3 -0.0094750000 2 C6_1 C 1.0309735378 -0.1689165838 0.2223341724 C3 -0.1201610000 2 H7_1 H 1.1828898628 -0.1599004592 0.1973303106 H 0.1201610000 0 O0_1 O 0.7077203292 0.4581852410 0.2039795258 O1 -0.3770620000 2 O1_1 O 0.4888149372 0.4329637868 0.2284697496 O1 -0.3770620000 2 C5_1 C 0.8785163741 -0.0768450243 0.2354888686 C3 -0.1201610000 2 H4_1 H 0.6388130709 0.1733555039 0.2432668498 H 0.1201610000 0 H6_1 H 1.1363678898 -0.3055475744 0.2239139005 H 0.1201610000 0 H5_1 H 0.8547408555 -0.1415134538 0.2473517078 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_372 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.7676727680 _cell_length_b 3.8789489321 _cell_length_c 30.0340292621 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.9310262038 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4121428176 0.6065030084 -0.0499676716 S2 -0.0456008000 3 C8_0 C 0.4023558914 0.4884741420 -0.1005065670 C3 0.4517458000 2 C11_0 C 0.4527879947 0.4683879304 -0.0690955932 C3 0.0995224000 2 N0_0 N 0.3728314348 0.5319338938 -0.1120552933 N -0.5066723000 2 C9_0 C 0.4298511087 0.3397839571 -0.1308268144 C3 -0.4854364000 2 C1_0 C 0.4765010198 0.5012941256 -0.0394414861 C4 -0.1639421000 3 C10_0 C 0.4582287656 0.3328596209 -0.1123310578 C3 -0.1193350000 2 C2_0 C 0.3434542516 0.6737949483 -0.0889373500 C3 0.4659746000 2 H0_0 H 0.3718035679 0.4525472420 -0.1446872354 H 0.3325750000 0 C0_0 C 0.4285812560 0.2074398728 -0.1739714092 C2 0.5043514000 1 H1_0 H 0.5004082359 0.3910973561 -0.0571831019 H 0.0677642000 0 H2_0 H 0.4674300392 0.3658040884 -0.0067092980 H 0.0677642000 0 H3_0 H 0.4803660287 0.7714225267 -0.0311161170 H 0.0677642000 0 H8_0 H 0.4818945434 0.2299581047 -0.1309715122 H 0.1201610000 0 C3_0 C 0.3167291711 0.7015244665 -0.1110984215 C3 -0.3694294000 2 C7_0 C 0.3376312781 0.7990365169 -0.0434701771 C3 -0.1393062000 2 N2_0 N 0.4267708972 0.0932872370 -0.2094056678 N -0.4826460000 1 N1_0 N 0.3188303468 0.5778765931 -0.1568147031 N 0.6580224000 2 C4_0 C 0.2864956635 0.8476215319 -0.0880291307 C3 -0.0094750000 2 C6_0 C 0.3075824783 0.9416953824 -0.0213315590 C3 -0.1201610000 2 H7_0 H 0.3568027246 0.7816532444 -0.0247299469 H 0.1201610000 0 O0_0 O 0.3449515998 0.4280633696 -0.1786450572 O1 -0.3770620000 2 O1_0 O 0.2947462557 0.6166886461 -0.1741620979 O1 -0.3770620000 2 C5_0 C 0.2817159664 0.9655282656 -0.0435855741 C3 -0.1201610000 2 H4_0 H 0.2668423420 0.8649118214 -0.1058405885 H 0.1201610000 0 H6_0 H 0.3043353166 1.0364709707 0.0136460676 H 0.1201610000 0 H5_0 H 0.2579032189 1.0736670645 -0.0264216330 H 0.1201610000 0 N2_1 N 0.4258195420 0.9653775774 0.0416744093 N -0.4826460000 1 C0_1 C 0.4272426799 1.0883780699 0.0767843377 C2 0.5043514000 1 C9_1 C 0.4285901035 1.2294164901 0.1194553774 C3 -0.4854364000 2 C8_1 C 0.4013057723 1.3837301093 0.1495485432 C3 0.4517458000 2 C10_1 C 0.4571175877 1.2245771309 0.1376548459 C3 -0.1193350000 2 S0_1 S 0.4114415307 1.5066693162 0.1996884923 S2 -0.0456008000 3 N0_1 N 0.3717733330 1.4304829201 0.1380765948 N -0.5066723000 2 C11_1 C 0.4519695663 1.3654838304 0.1805612567 C3 0.0995224000 2 H8_1 H 0.4806644709 1.1188118241 0.1190295805 H 0.1201610000 0 C2_1 C 0.3426557525 1.5778194260 0.1611673120 C3 0.4659746000 2 H0_1 H 0.3706063490 1.3523122219 0.1054535692 H 0.3325750000 0 C1_1 C 0.4757853114 1.4014177069 0.2100175863 C4 -0.1639421000 3 C3_1 C 0.3158059230 1.6085780126 0.1392615552 C3 -0.3694294000 2 C7_1 C 0.3371187431 1.7033340703 0.2065752058 C3 -0.1393062000 2 H1_1 H 0.4665627665 1.2698092070 0.2430335423 H 0.0677642000 0 H2_1 H 0.4798874953 1.6724328516 0.2176769021 H 0.0677642000 0 H3_1 H 0.4995900326 1.2880817218 0.1924584209 H 0.0677642000 0 N1_1 N 0.3171483445 1.4711780801 0.0944131694 N 0.6580224000 2 C4_1 C 0.2861038088 1.7673969986 0.1620061747 C3 -0.0094750000 2 C6_1 C 0.3075943111 1.8580138718 0.2283792108 C3 -0.1201610000 2 H7_1 H 0.3559410847 1.6753159151 0.2257515353 H 0.1201610000 0 O0_1 O 0.3433653752 1.3261291425 0.0720242122 O1 -0.3770620000 2 O1_1 O 0.2922934377 1.4916665923 0.0783898309 O1 -0.3770620000 2 C5_1 C 0.2818915297 1.8938655615 0.2059954317 C3 -0.1201610000 2 H4_1 H 0.2664591039 1.7885152783 0.1442200660 H 0.1201610000 0 H6_1 H 0.3045415724 1.9510968653 0.2633931342 H 0.1201610000 0 H5_1 H 0.2587844017 2.0186264437 0.2228586211 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_373 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.0354853198 _cell_length_b 3.9054580181 _cell_length_c 15.0688556530 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.6948772620 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6600006098 0.1608923746 -0.3464290255 S2 -0.0456008000 3 C8_0 C -0.6508998778 0.2960409915 -0.2353864615 C3 0.4517458000 2 C11_0 C -0.7011154799 0.2908374404 -0.3592334302 C3 0.0995224000 2 N0_0 N -0.6215295962 0.2589010500 -0.1757324957 N -0.5066723000 2 C9_0 C -0.6789704399 0.4457213184 -0.2102960574 C3 -0.4854364000 2 C1_0 C -0.7244452200 0.2398349029 -0.4464608333 C4 -0.1639421000 3 C10_0 C -0.7072752955 0.4365382267 -0.2814486587 C3 -0.1193350000 2 C2_0 C -0.5919769965 0.1127696096 -0.1846978177 C3 0.4659746000 2 H0_0 H -0.6212874910 0.3346663088 -0.1096034698 H 0.3325750000 0 C0_0 C -0.6782617370 0.5943862154 -0.1249011702 C2 0.5043514000 1 H1_0 H -0.7487769767 0.3450817543 -0.4412785255 H 0.0677642000 0 H2_0 H -0.7275410393 -0.0332963284 -0.4632605066 H 0.0677642000 0 H3_0 H -0.7151861297 0.3651376362 -0.5021602251 H 0.0677642000 0 H8_0 H -0.7314060643 0.5375059628 -0.2749316922 H 0.1201610000 0 C3_0 C -0.5661961197 0.0695983283 -0.1068880786 C3 -0.3694294000 2 C7_0 C -0.5850473203 -0.0007976044 -0.2682887093 C3 -0.1393062000 2 N2_0 N -0.6769464909 0.7235829231 -0.0540985437 N -0.4826460000 1 N1_0 N -0.5689373631 0.1936496924 -0.0189094924 N 0.6580224000 2 C4_0 C -0.5362318591 -0.0917120570 -0.1145003773 C3 -0.0094750000 2 C6_0 C -0.5552705611 -0.1572859738 -0.2742710708 C3 -0.1201610000 2 H7_0 H -0.6028160491 0.0409039506 -0.3304604124 H 0.1201610000 0 O0_0 O -0.5452687151 0.1516692012 0.0453684277 O1 -0.3770620000 2 O1_0 O -0.5951018822 0.3484875519 -0.0080954140 O1 -0.3770620000 2 C5_0 C -0.5306886221 -0.2070161910 -0.1970107610 C3 -0.1201610000 2 H4_0 H -0.5174601617 -0.1226249617 -0.0539533496 H 0.1201610000 0 H6_0 H -0.5511389583 -0.2408281016 -0.3403055944 H 0.1201610000 0 H5_0 H -0.5073641751 -0.3323551170 -0.2014874820 H 0.1201610000 0 H4_1 H -0.7681397734 -0.0649374465 -0.2651127065 H 0.1201610000 0 C4_1 C -0.7868102242 -0.0555347428 -0.2225128682 C3 -0.0094750000 2 C3_1 C -0.8176178358 0.0906366114 -0.2596798955 C3 -0.3694294000 2 C5_1 C -0.7806491397 -0.1773253186 -0.1350135773 C3 -0.1201610000 2 N1_1 N -0.8213880557 0.2105127960 -0.3510237603 N 0.6580224000 2 C2_1 C -0.8433090868 0.1199619364 -0.2071892342 C3 0.4659746000 2 C6_1 C -0.8055738856 -0.1503383875 -0.0827229633 C3 -0.1201610000 2 H5_1 H -0.7566900001 -0.2901732973 -0.1069422098 H 0.1201610000 0 O0_1 O -0.8475559788 0.3691530713 -0.3863887457 O1 -0.3770620000 2 O1_1 O -0.7986044285 0.1589906150 -0.3938846049 O1 -0.3770620000 2 N0_1 N -0.8731473593 0.2627305253 -0.2449832429 N -0.5066723000 2 C7_1 C -0.8359709672 -0.0039008761 -0.1175783039 C3 -0.1393062000 2 H6_1 H -0.8011978831 -0.2431564292 -0.0133375394 H 0.1201610000 0 C8_1 C -0.9023736439 0.3008858013 -0.2144147361 C3 0.4517458000 2 H0_1 H -0.8730181740 0.3452014673 -0.3104627462 H 0.3325750000 0 H7_1 H -0.8539975751 0.0203627538 -0.0733524335 H 0.1201610000 0 S0_1 S -0.9113974629 0.1710122668 -0.1120851085 S2 -0.0456008000 3 C9_1 C -0.9302938296 0.4537279501 -0.2677664155 C3 -0.4854364000 2 C11_1 C -0.9523067498 0.3096141933 -0.1403208367 C3 0.0995224000 2 C0_1 C -0.9292921239 0.5967396106 -0.3529169965 C2 0.5043514000 1 C10_1 C -0.9584086605 0.4540762324 -0.2245235521 C3 -0.1193350000 2 C1_1 C -0.9756308684 0.2680083969 -0.0761785476 C4 -0.1639421000 3 N2_1 N -0.9274023845 0.7191056363 -0.4228120572 N -0.4826460000 1 H8_1 H -0.9822704965 0.5629128371 -0.2548818955 H 0.1201610000 0 H1_1 H -0.9802923697 -0.0027665991 -0.0633466030 H 0.0677642000 0 H2_1 H -0.9993896408 0.3905762646 -0.1042450942 H 0.0677642000 0 H3_1 H -0.9655730690 0.3868121166 -0.0107782456 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_374 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.1663679265 _cell_length_b 8.1407844457 _cell_length_c 14.0213877795 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.5073950572 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2396061758 0.4527321026 0.9926186695 S2 -0.0456008000 3 C8_0 C -1.2851919005 0.6565695987 1.0062780705 C3 0.4517458000 2 C11_0 C -1.0898608052 0.4979299114 0.9070924884 C3 0.0995224000 2 N0_0 N -1.4000666801 0.7192117343 1.0649145942 N -0.5066723000 2 C9_0 C -1.1860597181 0.7563195162 0.9461123986 C3 -0.4854364000 2 C1_0 C -0.9951603386 0.3654523076 0.8637165114 C4 -0.1639421000 3 C10_0 C -1.0763694549 0.6635129020 0.8904771402 C3 -0.1193350000 2 C2_0 C -1.5067437059 0.6463290272 1.1299280913 C3 0.4659746000 2 H0_0 H -1.4105654070 0.8458142102 1.0641486566 H 0.3325750000 0 C0_0 C -1.1954296676 0.9285194855 0.9434844340 C2 0.5043514000 1 H1_0 H -1.0353669755 0.2667847971 0.8304723768 H 0.0677642000 0 H2_0 H -0.9632391190 0.3085295523 0.9222531035 H 0.0677642000 0 H3_0 H -0.9116758132 0.4173964595 0.8057793732 H 0.0677642000 0 H8_0 H -0.9905063800 0.7195798427 0.8394843473 H 0.1201610000 0 C3_0 C -1.6087015106 0.7457595702 1.1928065335 C3 -0.3694294000 2 C7_0 C -1.5235423281 0.4742519222 1.1397919455 C3 -0.1393062000 2 N2_0 N -1.2046607486 1.0718887649 0.9432919698 N -0.4826460000 1 N1_0 N -1.6070386920 0.9216205887 1.1884223244 N 0.6580224000 2 C4_0 C -1.7162257980 0.6732820938 1.2632824236 C3 -0.0094750000 2 C6_0 C -1.6317518424 0.4053634230 1.2079418746 C3 -0.1201610000 2 H7_0 H -1.4511480077 0.3922267746 1.0923858798 H 0.1201610000 0 O0_0 O -1.5170352011 0.9944639985 1.1221990097 O1 -0.3770620000 2 O1_0 O -1.6947246484 1.0003556425 1.2504356016 O1 -0.3770620000 2 C5_0 C -1.7287126844 0.5047579759 1.2712572570 C3 -0.1201610000 2 H4_0 H -1.7880084926 0.7553301428 1.3111957671 H 0.1201610000 0 H6_0 H -1.6407017184 0.2719365494 1.2119615287 H 0.1201610000 0 H5_0 H -1.8127879121 0.4499159822 1.3257621251 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_375 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 41.7355690220 _cell_length_b 3.8812825980 _cell_length_c 14.5237847986 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0611141319 0.1567149454 0.0399556553 S2 -0.0456008000 3 C8_0 C 0.0575003674 0.0706342316 -0.0761549257 C3 0.4517458000 2 C11_0 C 0.0997865625 0.3157332730 0.0280977553 C3 0.0995224000 2 N0_0 N 0.0316921162 -0.0759270882 -0.1196465191 N -0.5066723000 2 C9_0 C 0.0856355973 0.1686058183 -0.1223729688 C3 -0.4854364000 2 C1_0 C 0.1172238011 0.4410510112 0.1113723953 C4 -0.1639421000 3 C10_0 C 0.1094439667 0.3060813554 -0.0619432129 C3 -0.1193350000 2 C2_0 C 0.0024411081 -0.1804485302 -0.0869646209 C3 0.4659746000 2 H0_0 H 0.0341884878 -0.1303639512 -0.1891594824 H 0.3325750000 0 C0_0 C 0.0892097949 0.1307727526 -0.2183461854 C2 0.5043514000 1 H1_0 H 0.1221265696 0.2327461055 0.1608769133 H 0.0677642000 0 H2_0 H 0.1034345375 0.6396268569 0.1481211105 H 0.0677642000 0 H3_0 H 0.1403063974 0.5511397397 0.0906995229 H 0.0677642000 0 H8_0 H 0.1326418992 0.3946611679 -0.0868399014 H 0.1201610000 0 C3_0 C -0.0198544087 -0.3516946932 -0.1467357153 C3 -0.3694294000 2 C7_0 C -0.0074937383 -0.1288452109 0.0049108771 C3 -0.1393062000 2 N2_0 N 0.0911931850 0.0969147646 -0.2982364749 N -0.4826460000 1 N1_0 N -0.0125222502 -0.4349283952 -0.2407412904 N 0.6580224000 2 C4_0 C -0.0500974898 -0.4553288900 -0.1143367181 C3 -0.0094750000 2 C6_0 C -0.0373426926 -0.2324365134 0.0353676236 C3 -0.1201610000 2 H7_0 H 0.0080428349 0.0002888956 0.0539271786 H 0.1201610000 0 O0_0 O -0.0317420039 -0.6137057980 -0.2860903555 O1 -0.3770620000 2 O1_0 O 0.0134935957 -0.3277161098 -0.2756715979 O1 -0.3770620000 2 C5_0 C -0.0590451702 -0.3959752460 -0.0242225244 C3 -0.1201610000 2 H4_0 H -0.0658021125 -0.5860433404 -0.1627802025 H 0.1201610000 0 H6_0 H -0.0441359156 -0.1844898734 0.1065468860 H 0.1201610000 0 H5_0 H -0.0824133032 -0.4772220419 0.0011226924 H 0.1201610000 0 H4_1 H 0.1753002809 -0.0333260237 0.1174799369 H 0.1201610000 0 C4_1 C 0.1946417976 0.0346768373 0.0708061575 C3 -0.0094750000 2 C3_1 C 0.2217475831 0.1940071167 0.1098062047 C3 -0.3694294000 2 C5_1 C 0.1929699201 -0.0294919167 -0.0223338356 C3 -0.1201610000 2 N1_1 N 0.2206167520 0.2552293158 0.2065601387 N 0.6580224000 2 C2_1 C 0.2485610668 0.2908199553 0.0536094268 C3 0.4659746000 2 C6_1 C 0.2190177126 0.0651926823 -0.0781887470 C3 -0.1201610000 2 H5_1 H 0.1721897741 -0.1530478772 -0.0532042354 H 0.1201610000 0 O0_1 O 0.2442090090 0.4020845191 0.2456442722 O1 -0.3770620000 2 O1_1 O 0.1964764097 0.1657404245 0.2513519926 O1 -0.3770620000 2 N0_1 N 0.2750744079 0.4407693557 0.0922864798 N -0.5066723000 2 C7_1 C 0.2459360270 0.2201819570 -0.0414920347 C3 -0.1393062000 2 H6_1 H 0.2181097286 0.0154467526 -0.1518809827 H 0.1201610000 0 C8_1 C 0.3029749426 0.5623519317 0.0538217655 C3 0.4517458000 2 H0_1 H 0.2726916174 0.4635124567 0.1629916410 H 0.3325750000 0 H7_1 H 0.2652914103 0.2862236477 -0.0882148950 H 0.1201610000 0 S0_1 S 0.3096982557 0.6405517958 -0.0614057330 S2 -0.0456008000 3 C9_1 C 0.3299251951 0.6580992074 0.1057752784 C3 -0.4854364000 2 C11_1 C 0.3480697145 0.7959187423 -0.0417153351 C3 0.0995224000 2 C0_1 C 0.3313213157 0.6194674867 0.2022828423 C2 0.5043514000 1 C10_1 C 0.3553299570 0.7914942728 0.0502473914 C3 -0.1193350000 2 C1_1 C 0.3681363340 0.9081283019 -0.1213859356 C4 -0.1639421000 3 N2_1 N 0.3319032057 0.5840092830 0.2823362090 N -0.4826460000 1 H8_1 H 0.3778145904 0.8818217582 0.0797875290 H 0.1201610000 0 H1_1 H 0.3905787002 1.0207844510 -0.0961514554 H 0.0677642000 0 H2_1 H 0.3741350218 0.6905631894 -0.1669188506 H 0.0677642000 0 H3_1 H 0.3556673948 1.1004274591 -0.1638169749 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_376 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 47.3266247413 _cell_length_b 3.9103244794 _cell_length_c 40.7498532675 _cell_angle_alpha 90.0000000000 _cell_angle_beta 141.0835481650 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2810188673 0.8738567771 -0.6207668171 S2 -0.0456008000 3 C8_0 C -0.2249582665 0.7674936643 -0.5743837394 C3 0.4517458000 2 C11_0 C -0.2834767453 0.7160659415 -0.5831156897 C3 0.0995224000 2 N0_0 N -0.1977952121 0.8257872285 -0.5764132151 N -0.5066723000 2 C9_0 C -0.2091434666 0.6064794903 -0.5315097408 C3 -0.4854364000 2 C1_0 C -0.3260198413 0.7313981566 -0.6022367297 C4 -0.1639421000 3 C10_0 C -0.2428803335 0.5823475363 -0.5371805787 C3 -0.1193350000 2 C2_0 C -0.2055571926 0.9788334088 -0.6131413966 C3 0.4659746000 2 H0_0 H -0.1647261472 0.7427827859 -0.5446645128 H 0.3325750000 0 C0_0 C -0.1652375015 0.4751433984 -0.4893254791 C2 0.5043514000 1 H1_0 H -0.3207896423 0.6100374089 -0.5735112306 H 0.0677642000 0 H2_0 H -0.3534497045 0.5984382004 -0.6397878237 H 0.0677642000 0 H3_0 H -0.3372093020 0.9957644546 -0.6082763974 H 0.0677642000 0 H8_0 H -0.2369599191 0.4654692609 -0.5079942087 H 0.1201610000 0 C3_0 C -0.1699764857 1.0016002275 -0.6047176558 C3 -0.3694294000 2 C7_0 C -0.2474839162 1.1205108597 -0.6600913395 C3 -0.1393062000 2 N2_0 N -0.1287883764 0.3614976906 -0.4553247260 N -0.4826460000 1 N1_0 N -0.1258145627 0.8658607374 -0.5591722131 N 0.6580224000 2 C4_0 C -0.1774364586 1.1544011372 -0.6421866962 C3 -0.0094750000 2 C6_0 C -0.2539339983 1.2739282158 -0.6961833811 C3 -0.1201610000 2 H7_0 H -0.2757667995 1.1112530247 -0.6687649227 H 0.1201610000 0 O0_0 O -0.1171205229 0.7176046206 -0.5243610796 O1 -0.3770620000 2 O1_0 O -0.0966975835 0.8933617643 -0.5547445042 O1 -0.3770620000 2 C5_0 C -0.2189014198 1.2900474420 -0.6876071631 C3 -0.1201610000 2 H4_0 H -0.1497204389 1.1625555197 -0.6344992396 H 0.1201610000 0 H6_0 H -0.2867264753 1.3836016122 -0.7314380601 H 0.1201610000 0 H5_0 H -0.2239235425 1.4090684007 -0.7160077223 H 0.1201610000 0 N2_1 N -0.3798743471 1.1895515029 -0.7085982738 N -0.4826460000 1 C0_1 C -0.4156835252 1.3121390836 -0.7434366401 C2 0.5043514000 1 C9_1 C -0.4589405202 1.4546852776 -0.7855254965 C3 -0.4854364000 2 C8_1 C -0.4742220266 1.6209518057 -0.8277525908 C3 0.4517458000 2 C10_1 C -0.4921897489 1.4467219837 -0.7903526822 C3 -0.1193350000 2 S0_1 S -0.5293142068 1.7518335979 -0.8725679539 S2 -0.0456008000 3 N0_1 N -0.4468409762 1.6781523752 -0.8294784013 N -0.5066723000 2 C11_1 C -0.5318519922 1.5992544091 -0.8348262381 C3 0.0995224000 2 H8_1 H -0.4864601435 1.3238449945 -0.7616371208 H 0.1201610000 0 C2_1 C -0.4543625103 1.8362391040 -0.8657667260 C3 0.4659746000 2 H0_1 H -0.4132915217 1.6093415267 -0.7966185318 H 0.3325750000 0 C1_1 C -0.5734369601 1.6412215305 -0.8523900518 C4 -0.1639421000 3 C3_1 C -0.4174947664 1.8982581679 -0.8543999620 C3 -0.3694294000 2 C7_1 C -0.4974119656 1.9430369652 -0.9152045400 C3 -0.1393062000 2 H1_1 H -0.6021695090 1.5133819733 -0.8900482463 H 0.0677642000 0 H2_1 H -0.5824450980 1.9117595453 -0.8575653075 H 0.0677642000 0 H3_1 H -0.5682290875 1.5308322923 -0.8232218924 H 0.0677642000 0 N1_1 N -0.3725120347 1.7862711075 -0.8069757827 N 0.6580224000 2 C4_1 C -0.4244239153 2.0671395499 -0.8906887974 C3 -0.0094750000 2 C6_1 C -0.5034789044 2.1075094347 -0.9504306562 C3 -0.1201610000 2 H7_1 H -0.5270113824 1.8886329372 -0.9271654251 H 0.1201610000 0 O0_1 O -0.3643759315 1.6214142280 -0.7734579425 O1 -0.3770620000 2 O1_1 O -0.3421154433 1.8484607696 -0.7997223195 O1 -0.3770620000 2 C5_1 C -0.4668667913 2.1735075926 -0.9382124160 C3 -0.1201610000 2 H4_1 H -0.3955979148 2.1110593603 -0.8804965309 H 0.1201610000 0 H6_1 H -0.5373824623 2.1831061727 -0.9881992522 H 0.1201610000 0 H5_1 H -0.4714433874 2.3033257595 -0.9657147762 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_377 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2087457898 _cell_length_b 9.1409556131 _cell_length_c 17.9764457319 _cell_angle_alpha 102.5491213261 _cell_angle_beta 101.4465350285 _cell_angle_gamma 65.6269991575 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7403804799 0.9386674599 0.5352050573 S2 -0.0456008000 3 C8_0 C 0.6961371633 0.7795536781 0.5511358590 C3 0.4517458000 2 C11_0 C 0.6750353732 1.0546896093 0.6226257052 C3 0.0995224000 2 N0_0 N 0.7220421773 0.6338655083 0.5042252458 N -0.5066723000 2 C9_0 C 0.6314148789 0.8173818984 0.6224287700 C3 -0.4854364000 2 C1_0 C 0.6866620540 1.2168904452 0.6464238690 C4 -0.1639421000 3 C10_0 C 0.6194502407 0.9743018730 0.6617950429 C3 -0.1193350000 2 C2_0 C 0.7924795051 0.5695585544 0.4358102675 C3 0.4659746000 2 H0_0 H 0.6891430630 0.5513712180 0.5233038467 H 0.3325750000 0 C0_0 C 0.5956617305 0.7066189853 0.6535082506 C2 0.5043514000 1 H1_0 H 0.6076385572 1.3006463664 0.6052885448 H 0.0677642000 0 H2_0 H 0.8261284731 1.2080679699 0.6513746781 H 0.0677642000 0 H3_0 H 0.6370993948 1.2719936770 0.7022731017 H 0.0677642000 0 H8_0 H 0.5720414613 1.0241686797 0.7178691447 H 0.1201610000 0 C3_0 C 0.8214798734 0.4044666180 0.4023453655 C3 -0.3694294000 2 C7_0 C 0.8404742036 0.6584254329 0.3946602319 C3 -0.1393062000 2 N2_0 N 0.5689386080 0.6128464347 0.6795520764 N -0.4826460000 1 N1_0 N 0.7800167267 0.2989403757 0.4374076741 N 0.6580224000 2 C4_0 C 0.8929022472 0.3374119103 0.3322418929 C3 -0.0094750000 2 C6_0 C 0.9117811172 0.5888901756 0.3257695586 C3 -0.1201610000 2 H7_0 H 0.8192820537 0.7847569778 0.4164297670 H 0.1201610000 0 O0_0 O 0.7042052564 0.3561352597 0.4982765899 O1 -0.3770620000 2 O1_0 O 0.8180700287 0.1544363773 0.4076748866 O1 -0.3770620000 2 C5_0 C 0.9383262712 0.4276727954 0.2937259360 C3 -0.1201610000 2 H4_0 H 0.9104750103 0.2123991635 0.3093621504 H 0.1201610000 0 H6_0 H 0.9470036215 0.6609100657 0.2955463748 H 0.1201610000 0 H5_0 H 0.9932339288 0.3752954033 0.2393097536 H 0.1201610000 0 H8_1 H 0.8836804300 1.0310859003 0.7809739082 H 0.1201610000 0 C10_1 C 0.9849211152 0.9752034752 0.8265281030 C3 -0.1193350000 2 C9_1 C 0.9519858426 0.8960992914 0.8788862847 C3 -0.4854364000 2 C11_1 C 1.1563049364 0.9717474209 0.8384119714 C3 0.0995224000 2 C0_1 C 0.7869148180 0.8822612413 0.8780109550 C2 0.5043514000 1 C8_1 C 1.1036111483 0.8328938376 0.9322378527 C3 0.4517458000 2 S0_1 S 1.2809181760 0.8725307375 0.9158909579 S2 -0.0456008000 3 C1_1 C 1.2391466833 1.0349860535 0.7926880630 C4 -0.1639421000 3 N2_1 N 0.6499322631 0.8703263054 0.8774865162 N -0.4826460000 1 N0_1 N 1.1027252809 0.7522297210 0.9879825416 N -0.5066723000 2 H1_1 H 1.2946128886 1.1214627284 0.8285158485 H 0.0677642000 0 H2_1 H 1.3494613176 0.9356967598 0.7643764701 H 0.0677642000 0 H3_1 H 1.1362802785 1.0960671834 0.7480832681 H 0.0677642000 0 C2_1 C 1.2309680961 0.6842920754 1.0455865195 C3 0.4659746000 2 H0_1 H 0.9830879693 0.7403021341 0.9894066951 H 0.3325750000 0 C3_1 C 1.1893498075 0.6090207699 1.0976038475 C3 -0.3694294000 2 C7_1 C 1.4066151435 0.6839281025 1.0579169059 C3 -0.1393062000 2 N1_1 N 1.0149866783 0.6057724533 1.0937898326 N 0.6580224000 2 C4_1 C 1.3194306804 0.5369471002 1.1565972981 C3 -0.0094750000 2 C6_1 C 1.5325484600 0.6132031621 1.1168513849 C3 -0.1201610000 2 H7_1 H 1.4466405944 0.7387766223 1.0205156688 H 0.1201610000 0 O0_1 O 0.8909311530 0.6681113918 1.0417638298 O1 -0.3770620000 2 O1_1 O 0.9861859486 0.5427225014 1.1422945815 O1 -0.3770620000 2 C5_1 C 1.4897282663 0.5388645894 1.1666011157 C3 -0.1201610000 2 H4_1 H 1.2836673039 0.4796458071 1.1943058354 H 0.1201610000 0 H6_1 H 1.6676078429 0.6130292301 1.1231765619 H 0.1201610000 0 H5_1 H 1.5887956380 0.4821847135 1.2126030639 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_378 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.1062160664 _cell_length_b 4.1575929917 _cell_length_c 36.3982374081 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.7579985453 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4213473288 -0.4812334242 0.9401440729 S2 -0.0456008000 3 C8_0 C 0.3827558944 -0.2672701219 0.8978203840 C3 0.4517458000 2 C11_0 C 0.4536649130 -0.5144898670 0.9176631540 C3 0.0995224000 2 N0_0 N 0.3468841457 -0.1564478294 0.8985528776 N -0.5066723000 2 C9_0 C 0.3949097982 -0.2233604332 0.8672276475 C3 -0.4854364000 2 C1_0 C 0.4959876853 -0.6777087536 0.9407511897 C4 -0.1639421000 3 C10_0 C 0.4351750716 -0.3681101088 0.8787837340 C3 -0.1193350000 2 C2_0 C 0.3051292687 -0.1963288089 0.8677196943 C3 0.4659746000 2 H0_0 H 0.3506638577 -0.0407923596 0.9251748085 H 0.3325750000 0 C0_0 C 0.3708249091 -0.0402528921 0.8301830435 C2 0.5043514000 1 H1_0 H 0.4956790152 -0.8812522090 0.9597908738 H 0.0677642000 0 H2_0 H 0.5211725705 -0.5102893974 0.9618928440 H 0.0677642000 0 H3_0 H 0.5048765066 -0.7690423813 0.9179197289 H 0.0677642000 0 H8_0 H 0.4501742578 -0.3606137682 0.8592207110 H 0.1201610000 0 C3_0 C 0.2707410710 -0.0587085006 0.8714224482 C3 -0.3694294000 2 C7_0 C 0.2938668313 -0.3805292077 0.8309393266 C3 -0.1393062000 2 N2_0 N 0.3507715455 0.1147533753 0.7997629320 N -0.4826460000 1 N1_0 N 0.2777837141 0.1394258615 0.9063807527 N 0.6580224000 2 C4_0 C 0.2280298476 -0.1076516456 0.8397771397 C3 -0.0094750000 2 C6_0 C 0.2517845668 -0.4211010938 0.7999953427 C3 -0.1201610000 2 H7_0 H 0.3188835690 -0.4954213303 0.8272304721 H 0.1201610000 0 O0_0 O 0.3156509244 0.1917508455 0.9356014438 O1 -0.3770620000 2 O1_0 O 0.2466474877 0.2604651448 0.9074879209 O1 -0.3770620000 2 C5_0 C 0.2183085806 -0.2848043175 0.8040827277 C3 -0.1201610000 2 H4_0 H 0.2033534854 0.0026507014 0.8444481216 H 0.1201610000 0 H6_0 H 0.2444275261 -0.5654628753 0.7721623505 H 0.1201610000 0 H5_0 H 0.1854942982 -0.3181800648 0.7789502975 H 0.1201610000 0 O1_1 O 0.4029236923 -1.0501007833 1.0026117129 O1 -0.3770620000 2 N1_1 N 0.4027960107 -0.9797191789 1.0357727412 N 0.6580224000 2 O0_1 O 0.4312792152 -0.7985481915 1.0634015214 O1 -0.3770620000 2 C3_1 C 0.3696718056 -1.1023245753 1.0428749180 C3 -0.3694294000 2 C2_1 C 0.3669515013 -1.0241842675 1.0798498322 C3 0.4659746000 2 C4_1 C 0.3389430628 -1.2994353399 1.0110515150 C3 -0.0094750000 2 N0_1 N 0.3978280144 -0.8381304746 1.1111085318 N -0.5066723000 2 C7_1 C 0.3314155453 -1.1466841846 1.0816491510 C3 -0.1393062000 2 C5_1 C 0.3049487734 -1.4191157548 1.0142007828 C3 -0.1201610000 2 H4_1 H 0.3425847238 -1.3580231493 0.9839481186 H 0.1201610000 0 C8_1 C 0.4047824853 -0.7494809536 1.1502163774 C3 0.4517458000 2 H0_1 H 0.4206176273 -0.7689948902 1.1031390704 H 0.3325750000 0 C6_1 C 0.3012802259 -1.3388183948 1.0497234483 C3 -0.1201610000 2 H7_1 H 0.3266066409 -1.0855682600 1.1079985497 H 0.1201610000 0 H5_1 H 0.2816415141 -1.5726905142 0.9891469944 H 0.1201610000 0 S0_1 S 0.3743013395 -0.8498574051 1.1731514268 S2 -0.0456008000 3 C9_1 C 0.4400393834 -0.5643873276 1.1786060212 C3 -0.4854364000 2 H6_1 H 0.2746797822 -1.4291593040 1.0528894860 H 0.1201610000 0 C11_1 C 0.4084100115 -0.6555031888 1.2204129926 C3 0.0995224000 2 C0_1 C 0.4704137762 -0.4423108366 1.1686282489 C2 0.5043514000 1 C10_1 C 0.4413752720 -0.5145130183 1.2181207896 C3 -0.1193350000 2 C1_1 C 0.4001111177 -0.6624313960 1.2566308630 C4 -0.1639421000 3 N2_1 N 0.4954980621 -0.3377895324 1.1602743788 N -0.4826460000 1 H8_1 H 0.4658132592 -0.3734309532 1.2439072923 H 0.1201610000 0 H1_1 H 0.4024426616 -0.9076627222 1.2688821997 H 0.0677642000 0 H2_1 H 0.3683297033 -0.5712307024 1.2483179899 H 0.0677642000 0 H3_1 H 0.4240121030 -0.5139883151 1.2824694892 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_379 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9489947813 _cell_length_b 9.0154842511 _cell_length_c 37.7687704259 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.3075663182 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1241842080 0.5360258670 -0.2327702784 S2 -0.0456008000 3 C8_0 C -0.1488235458 0.7215161049 -0.2259573017 C3 0.4517458000 2 C11_0 C -0.1542055462 0.4848603500 -0.1908395193 C3 0.0995224000 2 N0_0 N -0.1346471209 0.8371395249 -0.2485356571 N -0.5066723000 2 C9_0 C -0.1800776456 0.7412582049 -0.1920387887 C3 -0.4854364000 2 C1_0 C -0.1465702116 0.3271344409 -0.1793669136 C4 -0.1639421000 3 C10_0 C -0.1827961683 0.6056558561 -0.1725659156 C3 -0.1193350000 2 C2_0 C -0.1067392070 0.8386499939 -0.2824309374 C3 0.4659746000 2 H0_0 H -0.1406900654 0.9434967586 -0.2386542770 H 0.3325750000 0 C0_0 C -0.2021245300 0.8802872970 -0.1779172648 C2 0.5043514000 1 H1_0 H -0.0730825293 0.2844469661 -0.1804267027 H 0.0677642000 0 H2_0 H -0.1939435769 0.2540457880 -0.1963130601 H 0.0677642000 0 H3_0 H -0.1667277003 0.3163925465 -0.1521251502 H 0.0677642000 0 H8_0 H -0.2060482398 0.5997544509 -0.1458670901 H 0.1201610000 0 C3_0 C -0.0842970677 0.9754621834 -0.2992540288 C3 -0.3694294000 2 C7_0 C -0.0999502609 0.7081173089 -0.3026842499 C3 -0.1393062000 2 N2_0 N -0.2193137141 0.9948187478 -0.1652942018 N -0.4826460000 1 N1_0 N -0.0939946651 1.1173416412 -0.2826641146 N 0.6580224000 2 C4_0 C -0.0526141221 0.9757547717 -0.3335215242 C3 -0.0094750000 2 C6_0 C -0.0697349474 0.7113713028 -0.3365068069 C3 -0.1201610000 2 H7_0 H -0.1222274689 0.6023321721 -0.2923956709 H 0.1201610000 0 O0_0 O -0.0778739287 1.2325474579 -0.2992194403 O1 -0.3770620000 2 O1_0 O -0.1197589859 1.1225146834 -0.2513411547 O1 -0.3770620000 2 C5_0 C -0.0441018624 0.8451789591 -0.3520913734 C3 -0.1201610000 2 H4_0 H -0.0352736392 1.0817370408 -0.3450241674 H 0.1201610000 0 H6_0 H -0.0671275003 0.6077539217 -0.3511993445 H 0.1201610000 0 H5_0 H -0.0190296203 0.8475016758 -0.3785146523 H 0.1201610000 0 H8_1 H -0.0531790318 0.4886689142 -0.1130793738 H 0.1201610000 0 C10_1 C -0.0039895359 0.5051610563 -0.0893395065 C3 -0.1193350000 2 C9_1 C -0.0214675438 0.6087937119 -0.0621313514 C3 -0.4854364000 2 C11_1 C 0.0801123880 0.4276589718 -0.0826640264 C3 0.0995224000 2 C0_1 C -0.1034566323 0.7000672844 -0.0621525947 C2 0.5043514000 1 C8_1 C 0.0523345970 0.6092361360 -0.0341721119 C3 0.4517458000 2 S0_1 S 0.1397532844 0.4805123785 -0.0420700468 S2 -0.0456008000 3 C1_1 C 0.1219074811 0.3156465199 -0.1058829974 C4 -0.1639421000 3 N2_1 N -0.1711418791 0.7765016662 -0.0612948987 N -0.4826460000 1 N0_1 N 0.0504063240 0.7021940662 -0.0055691475 N -0.5066723000 2 H1_1 H 0.1336517878 0.2078512906 -0.0926417078 H 0.0677642000 0 H2_1 H 0.1917227814 0.3524963869 -0.1138909244 H 0.0677642000 0 H3_1 H 0.0728184935 0.3003796492 -0.1300348345 H 0.0677642000 0 C2_1 C 0.1109230837 0.7205028450 0.0247163150 C3 0.4659746000 2 H0_1 H -0.0089083300 0.7718517558 -0.0055559450 H 0.3325750000 0 C3_1 C 0.0871985400 0.8257174361 0.0511140331 C3 -0.3694294000 2 C7_1 C 0.1971406364 0.6391454479 0.0320809600 C3 -0.1393062000 2 N1_1 N 0.0004951979 0.9118860353 0.0475608085 N 0.6580224000 2 C4_1 C 0.1478814301 0.8453632132 0.0825679063 C3 -0.0094750000 2 C6_1 C 0.2554713044 0.6592478076 0.0634032120 C3 -0.1201610000 2 H7_1 H 0.2188878242 0.5580630408 0.0130695627 H 0.1201610000 0 O0_1 O -0.0168643620 0.9985122322 0.0719798832 O1 -0.3770620000 2 O1_1 O -0.0581370842 0.8982024805 0.0200484294 O1 -0.3770620000 2 C5_1 C 0.2310991198 0.7628179586 0.0888977193 C3 -0.1201610000 2 H4_1 H 0.1280723300 0.9272423563 0.1017137390 H 0.1201610000 0 H6_1 H 0.3217015559 0.5946608908 0.0676739614 H 0.1201610000 0 H5_1 H 0.2775556952 0.7805172810 0.1133040904 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_380 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3102536223 _cell_length_b 3.8801572759 _cell_length_c 82.5992596299 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7137570811 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2918485652 0.3225045989 0.2058663591 S2 -0.0456008000 3 C8_0 C -0.5072383378 0.1699849778 0.2009813412 C3 0.4517458000 2 C11_0 C -0.3197579662 0.2181301377 0.2261637836 C3 0.0995224000 2 N0_0 N -0.5887422590 0.2040973755 0.1860607332 N -0.5066723000 2 C9_0 C -0.5961513408 0.0409786375 0.2146989298 C3 -0.4854364000 2 C1_0 C -0.1715208573 0.2823970977 0.2381153996 C4 -0.1639421000 3 C10_0 C -0.4879265548 0.0739661880 0.2289738340 C3 -0.1193350000 2 C2_0 C -0.5083064096 0.1891843184 0.1710076106 C3 0.4659746000 2 H0_0 H -0.7254831807 0.2697266591 0.1856331793 H 0.3325750000 0 C0_0 C -0.7690577357 -0.1188325122 0.2140042666 C2 0.5043514000 1 H1_0 H -0.2072973631 0.1634821657 0.2497717592 H 0.0677642000 0 H2_0 H -0.1495247094 0.5592316280 0.2400402112 H 0.0677642000 0 H3_0 H -0.0409505706 0.1743656909 0.2339299151 H 0.0677642000 0 H8_0 H -0.5323564815 -0.0152341943 0.2408369803 H 0.1201610000 0 C3_0 C -0.6036605811 0.3043768710 0.1569242703 C3 -0.3694294000 2 C7_0 C -0.3303919341 0.0555699523 0.1686704582 C3 -0.1393062000 2 N2_0 N -0.9105256594 -0.2597415366 0.2133470291 N -0.4826460000 1 N1_0 N -0.7834358029 0.4525354887 0.1578097476 N 0.6580224000 2 C4_0 C -0.5221189546 0.2818223660 0.1415192724 C3 -0.0094750000 2 C6_0 C -0.2525340894 0.0342446184 0.1533958405 C3 -0.1201610000 2 H7_0 H -0.2546763189 -0.0405165448 0.1790518962 H 0.1201610000 0 O0_0 O -0.8711758507 0.4433969253 0.1710462930 O1 -0.3770620000 2 O1_0 O -0.8490344283 0.5911074240 0.1455043364 O1 -0.3770620000 2 C5_0 C -0.3485029379 0.1470314355 0.1396816355 C3 -0.1201610000 2 H4_0 H -0.5996844829 0.3693945108 0.1311174254 H 0.1201610000 0 H6_0 H -0.1168276963 -0.0795318809 0.1521060388 H 0.1201610000 0 H5_0 H -0.2888325409 0.1238665088 0.1276304032 H 0.1201610000 0 H5_1 H -0.0675059080 0.5957330571 0.1211701601 H 0.1201610000 0 C5_1 C -0.0317864910 0.7034030058 0.1094044643 C3 -0.1201610000 2 C4_1 C 0.1378617289 0.8529409274 0.1071307422 C3 -0.0094750000 2 C6_1 C -0.1551444722 0.6911228001 0.0964275221 C3 -0.1201610000 2 C3_1 C 0.1884338503 0.9895098319 0.0919921229 C3 -0.3694294000 2 H4_1 H 0.2356795500 0.8679987184 0.1169724155 H 0.1201610000 0 C7_1 C -0.1083447248 0.8253926696 0.0814328104 C3 -0.1393062000 2 H6_1 H -0.2892732416 0.5724708408 0.0979927808 H 0.1201610000 0 N1_1 N 0.3656290759 1.1471576664 0.0909430970 N 0.6580224000 2 C2_1 C 0.0646363270 0.9769050819 0.0785614848 C3 0.4659746000 2 H7_1 H -0.2087324393 0.8125230970 0.0717811771 H 0.1201610000 0 O0_1 O 0.4194818716 1.2760601632 0.0776221230 O1 -0.3770620000 2 O1_1 O 0.4636938968 1.1589748004 0.1032444861 O1 -0.3770620000 2 N0_1 N 0.1173166042 1.1087168795 0.0638804484 N -0.5066723000 2 C8_1 C 0.0317261419 1.1264381127 0.0491879275 C3 0.4517458000 2 H0_1 H 0.2495914490 1.2061314105 0.0643787343 H 0.3325750000 0 S0_1 S -0.1838377066 0.9778567934 0.0443011830 S2 -0.0456008000 3 C9_1 C 0.1168576263 1.2725004583 0.0355440770 C3 -0.4854364000 2 C11_1 C -0.1601219746 1.0974701002 0.0241034399 C3 0.0995224000 2 C0_1 C 0.2895859277 1.4317047273 0.0361660171 C2 0.5043514000 1 C10_1 C 0.0060682243 1.2497489437 0.0214258183 C3 -0.1193350000 2 C1_1 C -0.3088882771 1.0333082307 0.0122090772 C4 -0.1639421000 3 N2_1 N 0.4318103782 1.5700050360 0.0369315732 N -0.4826460000 1 H8_1 H 0.0501577005 1.3445825169 0.0096599004 H 0.1201610000 0 H1_1 H -0.3389105760 0.7572723796 0.0109897776 H 0.0677642000 0 H2_1 H -0.2682886815 1.1337832379 0.0002956031 H 0.0677642000 0 H3_1 H -0.4366513819 1.1590409193 0.0159757126 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_381 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.4111354660 _cell_length_b 8.5825193613 _cell_length_c 13.4702001092 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.7484376377 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5642693622 0.4114287672 0.3381102972 S2 -0.0456008000 3 C8_0 C -0.5810505093 0.6025166197 0.3673969505 C3 0.4517458000 2 C11_0 C -0.6468471260 0.3608051261 0.3217963927 C3 0.0995224000 2 N0_0 N -0.5361439765 0.7212072158 0.3827681005 N -0.5066723000 2 C9_0 C -0.6492556262 0.6238347558 0.3673694377 C3 -0.4854364000 2 C1_0 C -0.6670400131 0.1993823496 0.2924138224 C4 -0.1639421000 3 C10_0 C -0.6856218200 0.4854506288 0.3400479446 C3 -0.1193350000 2 C2_0 C -0.4686919559 0.7215423138 0.3919410021 C3 0.4659746000 2 H0_0 H -0.5546997780 0.8334205930 0.3843690698 H 0.3325750000 0 C0_0 C -0.6793315333 0.7640629860 0.3930375389 C2 0.5043514000 1 H1_0 H -0.6424354802 0.1592291442 0.2281558055 H 0.0677642000 0 H2_0 H -0.7203969892 0.1966743037 0.2722390553 H 0.0677642000 0 H3_0 H -0.6555758590 0.1159855333 0.3535003773 H 0.0677642000 0 H8_0 H -0.7390717790 0.4801201470 0.3338730046 H 0.1201610000 0 C3_0 C -0.4331137639 0.8662301633 0.3970896196 C3 -0.3694294000 2 C7_0 C -0.4306655193 0.5833919269 0.3977152507 C3 -0.1393062000 2 N2_0 N -0.7061205301 0.8778737128 0.4150784384 N -0.4826460000 1 N1_0 N -0.4651233241 1.0147830765 0.3917056478 N 0.6580224000 2 C4_0 C -0.3638263227 0.8676145522 0.4086918078 C3 -0.0094750000 2 C6_0 C -0.3625684257 0.5875331785 0.4067674068 C3 -0.1201610000 2 H7_0 H -0.4548037764 0.4703866068 0.3968776887 H 0.1201610000 0 O0_0 O -0.5277359599 1.0205895289 0.3830682346 O1 -0.3770620000 2 O1_0 O -0.4314612639 1.1364138482 0.3954563370 O1 -0.3770620000 2 C5_0 C -0.3286473577 0.7300736611 0.4125149979 C3 -0.1201610000 2 H4_0 H -0.3393527812 0.9801054484 0.4168434122 H 0.1201610000 0 H6_0 H -0.3348377343 0.4788126188 0.4107588872 H 0.1201610000 0 H5_0 H -0.2750972244 0.7313385519 0.4213440816 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_382 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.8520875725 _cell_length_b 3.8767360715 _cell_length_c 15.1122376948 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.6399612682 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4127565395 0.1795686242 -0.1943365294 S2 -0.0456008000 3 C8_0 C -0.4026644990 0.2888899140 -0.3062513446 C3 0.4517458000 2 C11_0 C -0.4531526121 0.3302658666 -0.1874036817 C3 0.0995224000 2 N0_0 N -0.3730553719 0.2353344748 -0.3616283957 N -0.5066723000 2 C9_0 C -0.4299461095 0.4434728574 -0.3364191984 C3 -0.4854364000 2 C1_0 C -0.4768252277 0.3121530354 -0.1013956229 C4 -0.1639421000 3 C10_0 C -0.4584021463 0.4621376232 -0.2678931986 C3 -0.1193350000 2 C2_0 C -0.3440333379 0.0845136597 -0.3472123119 C3 0.4659746000 2 H0_0 H -0.3715753879 0.3136198211 -0.4278526514 H 0.3325750000 0 C0_0 C -0.4283819995 0.5731033939 -0.4239578454 C2 0.5043514000 1 H1_0 H -0.4664770029 0.4402721431 -0.0473056123 H 0.0677642000 0 H2_0 H -0.4824814843 0.0447771405 -0.0801688653 H 0.0677642000 0 H3_0 H -0.5001275503 0.4407009058 -0.1092838210 H 0.0677642000 0 H8_0 H -0.4818310865 0.5755451023 -0.2781762757 H 0.1201610000 0 C3_0 C -0.3168955790 0.0487330487 -0.4199868666 C3 -0.3694294000 2 C7_0 C -0.3389621988 -0.0412862819 -0.2627366273 C3 -0.1393062000 2 N2_0 N -0.4264889130 0.6858477570 -0.4965782860 N -0.4826460000 1 N1_0 N -0.3179700136 0.1790668288 -0.5083740041 N 0.6580224000 2 C4_0 C -0.2873002806 -0.1130618620 -0.4066806058 C3 -0.0094750000 2 C6_0 C -0.3096793254 -0.2025917593 -0.2514351660 C3 -0.1201610000 2 H7_0 H -0.3580477146 -0.0102755723 -0.2041743493 H 0.1201610000 0 O0_0 O -0.3437752617 0.3336829974 -0.5241215618 O1 -0.3770620000 2 O1_0 O -0.2933135222 0.1411196179 -0.5682074779 O1 -0.3770620000 2 C5_0 C -0.2836778039 -0.2431329850 -0.3237995548 C3 -0.1201610000 2 H4_0 H -0.2673215216 -0.1308560136 -0.4634468783 H 0.1201610000 0 H6_0 H -0.3070207490 -0.2982484696 -0.1851596087 H 0.1201610000 0 H5_0 H -0.2608407802 -0.3754142420 -0.3158110750 H 0.1201610000 0 H4_1 H -0.2382532542 0.0716511744 -0.2463950262 H 0.1201610000 0 C4_1 C -0.2175895678 0.0462587319 -0.2098029696 C3 -0.0094750000 2 C3_1 C -0.1864551021 0.1678415326 -0.2512048136 C3 -0.3694294000 2 C5_1 C -0.2217317838 -0.0994378759 -0.1254109697 C3 -0.1201610000 2 N1_1 N -0.1849810411 0.3150598916 -0.3389283670 N 0.6580224000 2 C2_1 C -0.1582590917 0.1502515564 -0.2057740441 C3 0.4659746000 2 C6_1 C -0.1943421186 -0.1218012887 -0.0803591016 C3 -0.1201610000 2 H5_1 H -0.2460503237 -0.1944465496 -0.0951939778 H 0.1201610000 0 O0_1 O -0.1578221215 0.4386303905 -0.3790721424 O1 -0.3770620000 2 O1_1 O -0.2105972866 0.3211007559 -0.3740396060 O1 -0.3770620000 2 N0_1 N -0.1281924272 0.2753755901 -0.2467016356 N -0.5066723000 2 C7_1 C -0.1635097895 0.0015614656 -0.1192234496 C3 -0.1393062000 2 H6_1 H -0.1970410437 -0.2327349270 -0.0133564408 H 0.1201610000 0 C8_1 C -0.0981332402 0.3055214025 -0.2182809411 C3 0.4517458000 2 H0_1 H -0.1296334533 0.3691494003 -0.3103311935 H 0.3325750000 0 H7_1 H -0.1432104085 -0.0180756148 -0.0810374212 H 0.1201610000 0 S0_1 S -0.0883463383 0.1864012611 -0.1155583916 S2 -0.0456008000 3 C9_1 C -0.0702806144 0.4488260562 -0.2726229185 C3 -0.4854364000 2 C11_1 C -0.0473750655 0.3199659039 -0.1443887799 C3 0.0995224000 2 C0_1 C -0.0715039436 0.5833783616 -0.3585145287 C2 0.5043514000 1 C10_1 C -0.0417149763 0.4528357296 -0.2293834103 C3 -0.1193350000 2 C1_1 C -0.0236544357 0.2867080938 -0.0796693619 C4 -0.1639421000 3 N2_1 N -0.0731405533 0.6996300047 -0.4292587799 N -0.4826460000 1 H8_1 H -0.0178574171 0.5562015667 -0.2604562718 H 0.1201610000 0 H1_1 H 0.0000298562 0.4084865386 -0.1077511580 H 0.0677642000 0 H2_1 H -0.0334639858 0.4128259710 -0.0157841655 H 0.0677642000 0 H3_1 H -0.0188822476 0.0158044499 -0.0647304398 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_383 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.2157798038 _cell_length_b 82.9666807789 _cell_length_c 3.9561325565 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8043102632 0.5435578062 0.4254336928 S2 -0.0456008000 3 C8_0 C 1.0217616922 0.5483712732 0.5773122958 C3 0.4517458000 2 C11_0 C 0.8226605440 0.5236117698 0.5560575236 C3 0.0995224000 2 N0_0 N 1.1115266463 0.5628725615 0.5540662130 N -0.5066723000 2 C9_0 C 1.1033235862 0.5348975078 0.7324467808 C3 -0.4854364000 2 C1_0 C 0.6713931462 0.5118167994 0.4890666268 C4 -0.1639421000 3 C10_0 C 0.9881675697 0.5209445344 0.7152953129 C3 -0.1193350000 2 C2_0 C 1.0617036012 0.5773633799 0.4155387166 C3 0.4659746000 2 H0_0 H 1.2447893408 0.5633642375 0.6528110645 H 0.3325750000 0 C0_0 C 1.2764042500 0.5356408486 0.8953428757 C2 0.5043514000 1 H1_0 H 0.5375434778 0.5162634538 0.5814727751 H 0.0677642000 0 H2_0 H 0.7025294518 0.5003784076 0.6166234329 H 0.0677642000 0 H3_0 H 0.6554013481 0.5094671617 0.2174062934 H 0.0677642000 0 H8_0 H 1.0269571494 0.5093475410 0.8220949258 H 0.1201610000 0 C3_0 C 1.1888617482 0.5906712774 0.4251964394 C3 -0.3694294000 2 C7_0 C 0.8883581103 0.5801694125 0.2598325557 C3 -0.1393062000 2 N2_0 N 1.4190749101 0.5366098358 1.0354676785 N -0.4826460000 1 N1_0 N 1.3666332613 0.5897254116 0.5859898368 N 0.6580224000 2 C4_0 C 1.1410757126 0.6056180487 0.2826155365 C3 -0.0094750000 2 C6_0 C 0.8444005721 0.5949740137 0.1193982127 C3 -0.1201610000 2 H7_0 H 0.7853440230 0.5706215112 0.2482919379 H 0.1201610000 0 O0_0 O 1.4667876687 0.6019678952 0.5967617996 O1 -0.3770620000 2 O1_0 O 1.4189305611 0.5765637632 0.7186203673 O1 -0.3770620000 2 C5_0 C 0.9710929563 0.6078284905 0.1293657474 C3 -0.1201610000 2 H4_0 H 1.2412542953 0.6153766887 0.2957159692 H 0.1201610000 0 H6_0 H 0.7099791191 0.5964903651 -0.0023911444 H 0.1201610000 0 H5_0 H 0.9372236176 0.6194418305 0.0172782336 H 0.1201610000 0 H5_1 H 0.7095149258 0.6260022960 0.5175522396 H 0.1201610000 0 C5_1 C 0.6748455081 0.6376454311 0.6274342113 C3 -0.1201610000 2 C4_1 C 0.5048546736 0.6398238518 0.7808315926 C3 -0.0094750000 2 C6_1 C 0.8005854986 0.6505655306 0.6146541172 C3 -0.1201610000 2 C3_1 C 0.4560642388 0.6548046875 0.9206931082 C3 -0.3694294000 2 H4_1 H 0.4054613518 0.6300123625 0.7961892624 H 0.1201610000 0 C7_1 C 0.7555742018 0.6654095161 0.7521053383 C3 -0.1393062000 2 H6_1 H 0.9350866054 0.6490658952 0.4930591516 H 0.1201610000 0 N1_1 N 0.2783738249 0.6557217514 1.0817462963 N 0.6580224000 2 C2_1 C 0.5821118322 0.6681861998 0.9076442177 C3 0.4659746000 2 H7_1 H 0.8579221344 0.6750066450 0.7387807804 H 0.1201610000 0 O0_1 O 0.1788604509 0.6434446803 1.0942523724 O1 -0.3770620000 2 O1_1 O 0.2254571242 0.6689014834 1.2128746746 O1 -0.3770620000 2 N0_1 N 0.5311988888 0.6827155066 1.0430549208 N -0.5066723000 2 C8_1 C 0.6190096591 0.6973300510 1.0598920321 C3 0.4517458000 2 H0_1 H 0.3984737147 0.6821603609 1.1440556247 H 0.3325750000 0 S0_1 S 0.8345663768 0.7022796762 0.9007901833 S2 -0.0456008000 3 C9_1 C 0.5363891738 0.7108337117 1.2118323630 C3 -0.4854364000 2 C11_1 C 0.8134341591 0.7223331063 1.0225321200 C3 0.0995224000 2 C0_1 C 0.3624818307 0.7102080368 1.3721341831 C2 0.5043514000 1 C10_1 C 0.6492779270 0.7248906240 1.1870918481 C3 -0.1193350000 2 C1_1 C 0.9604860735 0.7343835472 0.9436950130 C4 -0.1639421000 3 N2_1 N 0.2185518794 0.7094401808 1.5084034579 N -0.4826460000 1 H8_1 H 0.6092121298 0.7365008081 1.2916217936 H 0.1201610000 0 H1_1 H 0.9959021746 0.7343529976 0.6739103287 H 0.0677642000 0 H2_1 H 1.0892362141 0.7318653687 1.0825941690 H 0.0677642000 0 H3_1 H 0.9104480479 0.7464487994 1.0118377650 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_384 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.7999127292 _cell_length_b 3.8562475368 _cell_length_c 15.2105720774 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8067114325 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4181718950 0.0620089601 -0.5476983515 S2 -0.0456008000 3 C8_0 C -0.4234241018 -0.0514015082 -0.6536096927 C3 0.4517458000 2 C11_0 C -0.3978527988 -0.0749568342 -0.5631667275 C3 0.0995224000 2 N0_0 N -0.4383708653 0.0148037054 -0.6918713224 N -0.5066723000 2 C9_0 C -0.4097317704 -0.1917790878 -0.6989918589 C3 -0.4854364000 2 C1_0 C -0.3859341239 -0.0600660782 -0.4897533296 C4 -0.1639421000 3 C10_0 C -0.3952790214 -0.2010500122 -0.6464374767 C3 -0.1193350000 2 C2_0 C -0.4534893566 0.0817346613 -0.6523554573 C3 0.4659746000 2 H0_0 H -0.4385102706 0.0483282738 -0.7592682044 H 0.3325750000 0 C0_0 C -0.4104354059 -0.3188689024 -0.7856593864 C2 0.5043514000 1 H1_0 H -0.3831950782 0.2077146029 -0.4702386726 H 0.0677642000 0 H2_0 H -0.3742763045 -0.1859494925 -0.5099692215 H 0.0677642000 0 H3_0 H -0.3909962591 -0.1936041885 -0.4313508837 H 0.0677642000 0 H8_0 H -0.3835168050 -0.3077437567 -0.6695219933 H 0.1201610000 0 C3_0 C -0.4667473725 0.2276364003 -0.7013085609 C3 -0.3694294000 2 C7_0 C -0.4567662565 0.0092640101 -0.5626451940 C3 -0.1393062000 2 N2_0 N -0.4109800577 -0.4314158747 -0.8570924161 N -0.4826460000 1 N1_0 N -0.4650993137 0.3101656936 -0.7931899720 N 0.6580224000 2 C4_0 C -0.4821057028 0.2993204326 -0.6603360921 C3 -0.0094750000 2 C6_0 C -0.4720413557 0.0790639788 -0.5237895762 C3 -0.1201610000 2 H7_0 H -0.4473587473 -0.1147597356 -0.5232677055 H 0.1201610000 0 O0_0 O -0.4522541062 0.2139323185 -0.8354232954 O1 -0.3770620000 2 O1_0 O -0.4763979555 0.4740656619 -0.8294528871 O1 -0.3770620000 2 C5_0 C -0.4848258149 0.2261550140 -0.5724697036 C3 -0.1201610000 2 H4_0 H -0.4917828875 0.4140193388 -0.6993056302 H 0.1201610000 0 H6_0 H -0.4739762326 0.0151542045 -0.4546362179 H 0.1201610000 0 H5_0 H -0.4968717499 0.2797941564 -0.5422338112 H 0.1201610000 0 H8_1 H -0.3654804688 0.1818769323 -0.6319602853 H 0.1201610000 0 C10_1 C -0.3536591753 0.2907140451 -0.6533646208 C3 -0.1193350000 2 C9_1 C -0.3394977285 0.3028180453 -0.5989380147 C3 -0.4854364000 2 C11_1 C -0.3508430394 0.4234765977 -0.7357426074 C3 0.0995224000 2 C0_1 C -0.3388633563 0.1724820551 -0.5126578595 C2 0.5043514000 1 C8_1 C -0.3257064240 0.4531971793 -0.6418599323 C3 0.4517458000 2 S0_1 S -0.3305317030 0.5668816068 -0.7481398506 S2 -0.0456008000 3 C1_1 C -0.3625909678 0.4479425981 -0.8097348170 C4 -0.1639421000 3 N2_1 N -0.3379789923 0.0599398000 -0.4413289028 N -0.4826460000 1 N0_1 N -0.3110048985 0.5033434399 -0.6003733236 N -0.5066723000 2 H1_1 H -0.3575111803 0.3187278037 -0.8687079041 H 0.0677642000 0 H2_1 H -0.3651525908 0.7182135956 -0.8277101930 H 0.0677642000 0 H3_1 H -0.3743439716 0.3230206562 -0.7907665710 H 0.0677642000 0 C2_1 C -0.2962918872 0.6469044670 -0.6281533511 C3 0.4659746000 2 H0_1 H -0.3106447628 0.4329375655 -0.5345589155 H 0.3325750000 0 C3_1 C -0.2831417152 0.6919166316 -0.5671272798 C3 -0.3694294000 2 C7_1 C -0.2931337833 0.7557650006 -0.7156100277 C3 -0.1393062000 2 N1_1 N -0.2842388094 0.5736198710 -0.4776771170 N 0.6580224000 2 C4_1 C -0.2681630830 0.8484993371 -0.5938527391 C3 -0.0094750000 2 C6_1 C -0.2782248100 0.9072401638 -0.7406209677 C3 -0.1201610000 2 H7_1 H -0.3023117332 0.7153627919 -0.7658753502 H 0.1201610000 0 O0_1 O -0.2722266102 0.6175659881 -0.4287075915 O1 -0.3770620000 2 O1_1 O -0.2972774599 0.4220720612 -0.4502268079 O1 -0.3770620000 2 C5_1 C -0.2656508905 0.9573674099 -0.6795433519 C3 -0.1201610000 2 H4_1 H -0.2585563129 0.8800569412 -0.5456208509 H 0.1201610000 0 H6_1 H -0.2763819692 0.9869016793 -0.8088715909 H 0.1201610000 0 H5_1 H -0.2539784404 1.0788300782 -0.6989301908 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_385 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9620601690 _cell_length_b 15.2843181793 _cell_length_c 19.6888389902 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.5060269423 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0504024883 0.0816184089 -0.7080035944 S2 -0.0456008000 3 C8_0 C -0.0919454353 0.1865594273 -0.7215875471 C3 0.4517458000 2 C11_0 C 0.1283491500 0.1042440998 -0.6243149672 C3 0.0995224000 2 N0_0 N -0.2130584247 0.2188951122 -0.7795697128 N -0.5066723000 2 C9_0 C -0.0743186009 0.2374385165 -0.6626883364 C3 -0.4854364000 2 C1_0 C 0.2610062323 0.0345582056 -0.5811602762 C4 -0.1639421000 3 C10_0 C 0.0485577441 0.1892071422 -0.6079912232 C3 -0.1193350000 2 C2_0 C -0.2585544925 0.1807399740 -0.8409672124 C3 0.4659746000 2 H0_0 H -0.3010545831 0.2828560484 -0.7774580076 H 0.3325750000 0 C0_0 C -0.1763866924 0.3257401196 -0.6586198156 C2 0.5043514000 1 H1_0 H 0.0767317067 -0.0187888417 -0.5712483934 H 0.0677642000 0 H2_0 H 0.3169822704 0.0627912724 -0.5322885179 H 0.0677642000 0 H3_0 H 0.4935420107 0.0049011570 -0.6058040697 H 0.0677642000 0 H8_0 H 0.0732259600 0.2170620219 -0.5578821511 H 0.1201610000 0 C3_0 C -0.4136154242 0.2292232659 -0.8922151139 C3 -0.3694294000 2 C7_0 C -0.1594953954 0.0940263025 -0.8577074557 C3 -0.1393062000 2 N2_0 N -0.2636608858 0.3990079572 -0.6554310909 N -0.4826460000 1 N1_0 N -0.5540845015 0.3148136078 -0.8801691170 N 0.6580224000 2 C4_0 C -0.4449073835 0.1926699604 -0.9567605281 C3 -0.0094750000 2 C6_0 C -0.2006522662 0.0589066000 -0.9210482133 C3 -0.1201610000 2 H7_0 H -0.0442479356 0.0526712748 -0.8214212759 H 0.1201610000 0 O0_0 O -0.5153370240 0.3536681629 -0.8246657812 O1 -0.3770620000 2 O1_0 O -0.7184433956 0.3489463248 -0.9243711500 O1 -0.3770620000 2 C5_0 C -0.3385026921 0.1083611232 -0.9717870051 C3 -0.1201610000 2 H4_0 H -0.5583442644 0.2329031556 -0.9939695383 H 0.1201610000 0 H6_0 H -0.1217336535 -0.0085702051 -0.9305504378 H 0.1201610000 0 H5_0 H -0.3640815630 0.0812486436 -1.0221771313 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_386 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2660859532 _cell_length_b 43.1617738667 _cell_length_c 7.4016002087 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.8079200964 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1367213076 0.5457806744 -0.6329008046 S2 -0.0456008000 3 C8_0 C -0.2960598712 0.5229069546 -0.4531142472 C3 0.4517458000 2 C11_0 C -0.2398705410 0.5800486801 -0.5182243285 C3 0.0995224000 2 N0_0 N -0.3044618724 0.4912167627 -0.4471817612 N -0.5066723000 2 C9_0 C -0.4248421366 0.5417156992 -0.3080157964 C3 -0.4854364000 2 C1_0 C -0.1647202389 0.6106820657 -0.6085530757 C4 -0.1639421000 3 C10_0 C -0.3904886692 0.5739807529 -0.3483402939 C3 -0.1193350000 2 C2_0 C -0.1939073823 0.4689571754 -0.5696515847 C3 0.4659746000 2 H0_0 H -0.4119770591 0.4814013458 -0.3288120940 H 0.3325750000 0 C0_0 C -0.5721539822 0.5297832292 -0.1422140801 C2 0.5043514000 1 H1_0 H -0.2261084778 0.6290807082 -0.4978207440 H 0.0677642000 0 H2_0 H -0.1918654240 0.6158339186 -0.7386971885 H 0.0677642000 0 H3_0 H -0.0194278325 0.6118498625 -0.6566057185 H 0.0677642000 0 H8_0 H -0.4771882874 0.5920017749 -0.2540628441 H 0.1201610000 0 C3_0 C -0.2409536973 0.4367962083 -0.5337573671 C3 -0.3694294000 2 C7_0 C -0.0307814366 0.4759176330 -0.7341179507 C3 -0.1393062000 2 N2_0 N -0.6956434907 0.5198379932 -0.0054189987 N -0.4826460000 1 N1_0 N -0.3987132040 0.4262383362 -0.3678800987 N 0.6580224000 2 C4_0 C -0.1305500124 0.4138449971 -0.6623454983 C3 -0.0094750000 2 C6_0 C 0.0773399693 0.4529234951 -0.8559532155 C3 -0.1201610000 2 H7_0 H 0.0165271230 0.4996456478 -0.7679002816 H 0.1201610000 0 O0_0 O -0.5044192816 0.4458760811 -0.2485332507 O1 -0.3770620000 2 O1_0 O -0.4295891422 0.3978690908 -0.3428581784 O1 -0.3770620000 2 C5_0 C 0.0275518954 0.4215933734 -0.8224117676 C3 -0.1201610000 2 H4_0 H -0.1734990637 0.3898911640 -0.6303172233 H 0.1201610000 0 H6_0 H 0.2033274042 0.4595010893 -0.9786493352 H 0.1201610000 0 H5_0 H 0.1135485095 0.4035626850 -0.9183448075 H 0.1201610000 0 H5_1 H 0.2495568900 0.6175116856 -1.0124946609 H 0.1201610000 0 C5_1 C 0.3061044448 0.6406542532 -1.0245845585 C3 -0.1201610000 2 C4_1 C 0.4760703414 0.6445017501 -1.0360735812 C3 -0.0094750000 2 C6_1 C 0.2058240872 0.6669334557 -1.0251949931 C3 -0.1201610000 2 C3_1 C 0.5501437705 0.6742593927 -1.0519775070 C3 -0.3694294000 2 H4_1 H 0.5558804704 0.6249448953 -1.0284926117 H 0.1201610000 0 C7_1 C 0.2752537332 0.6964147322 -1.0376798725 C3 -0.1393062000 2 H6_1 H 0.0707448865 0.6644242488 -1.0145758676 H 0.1201610000 0 N1_1 N 0.7257623417 0.6758520509 -1.0593868186 N 0.6580224000 2 C2_1 C 0.4494419049 0.7013750400 -1.0521849857 C3 0.4659746000 2 H7_1 H 0.1917671591 0.7159538551 -1.0360222150 H 0.1201610000 0 O0_1 O 0.8044720840 0.7017597244 -1.0847705769 O1 -0.3770620000 2 O1_1 O 0.7996724024 0.6514825007 -1.0407842758 O1 -0.3770620000 2 N0_1 N 0.5225227910 0.7301596170 -1.0640572709 N -0.5066723000 2 C8_1 C 0.4539383524 0.7593978368 -1.0544391564 C3 0.4517458000 2 H0_1 H 0.6534797629 0.7287208322 -1.0807548197 H 0.3325750000 0 S0_1 S 0.2393823352 0.7693902545 -1.0158222823 S2 -0.0456008000 3 C9_1 C 0.5571218544 0.7861960748 -1.0758782677 C3 -0.4854364000 2 C11_1 C 0.2858637586 0.8087885350 -1.0308296768 C3 0.0995224000 2 C0_1 C 0.7365017898 0.7848327539 -1.1038077147 C2 0.5043514000 1 C10_1 C 0.4593608669 0.8140114554 -1.0626101969 C3 -0.1193350000 2 C1_1 C 0.1441359306 0.8318815773 -1.0064406791 C4 -0.1639421000 3 N2_1 N 0.8844874944 0.7828779760 -1.1235968823 N -0.4826460000 1 H8_1 H 0.5164453483 0.8371089962 -1.0769352901 H 0.1201610000 0 H1_1 H 0.2072924235 0.8534154433 -1.0823548483 H 0.0677642000 0 H2_1 H 0.0616961539 0.8370154122 -0.8477783411 H 0.0677642000 0 H3_1 H 0.0545172812 0.8233623548 -1.0700464868 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_387 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8852080147 _cell_length_b 30.6013025506 _cell_length_c 20.0824209422 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.1414078017 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3202936370 0.9184688759 0.8494585345 S2 -0.0456008000 3 C8_0 C 0.4290806263 0.9712700572 0.8297839611 C3 0.4517458000 2 C11_0 C 0.5067867270 0.9233474417 0.9316966824 C3 0.0995224000 2 N0_0 N 0.3532905705 0.9925173785 0.7697969546 N -0.5066723000 2 C9_0 C 0.6122006031 0.9916103461 0.8854615812 C3 -0.4854364000 2 C1_0 C 0.4983342638 0.8865628561 0.9800172829 C4 -0.1639421000 3 C10_0 C 0.6517093572 0.9637857098 0.9428013642 C3 -0.1193350000 2 C2_0 C 0.1837936874 0.9795709386 0.7099527708 C3 0.4659746000 2 H0_0 H 0.4371780072 1.0246374166 0.7676281245 H 0.3325750000 0 C0_0 C 0.7488885053 1.0341542663 0.8830009273 C2 0.5043514000 1 H1_0 H 0.2331922153 0.8791567245 0.9906299062 H 0.0677642000 0 H2_0 H 0.6492395047 0.8956402103 1.0272963432 H 0.0677642000 0 H3_0 H 0.6064916785 0.8567390916 0.9600696373 H 0.0677642000 0 H8_0 H 0.7846925958 0.9733975399 0.9909310224 H 0.1201610000 0 C3_0 C 0.1546859472 1.0088969245 0.6537824287 C3 -0.3694294000 2 C7_0 C 0.0334258852 0.9377082457 0.6990317999 C3 -0.1393062000 2 N2_0 N 0.8679733763 1.0691953386 0.8798877169 N -0.4826460000 1 N1_0 N 0.3184067349 1.0507854606 0.6559333853 N 0.6580224000 2 C4_0 C -0.0263336508 0.9965312550 0.5922710180 C3 -0.0094750000 2 C6_0 C -0.1418422007 0.9261521283 0.6380044170 C3 -0.1201610000 2 H7_0 H 0.0539268693 0.9136315350 0.7390701067 H 0.1201610000 0 O0_0 O 0.4592275400 1.0655237921 0.7112667255 O1 -0.3770620000 2 O1_0 O 0.3261718043 1.0718254677 0.6027339596 O1 -0.3770620000 2 C5_0 C -0.1762006454 0.9557509478 0.5840702127 C3 -0.1201610000 2 H4_0 H -0.0449747910 1.0203654402 0.5519027826 H 0.1201610000 0 H6_0 H -0.2558090089 0.8936112601 0.6327451518 H 0.1201610000 0 H5_0 H -0.3190318883 0.9467705753 0.5363857636 H 0.1201610000 0 N2_1 N -0.0419244987 0.8223064501 0.8809903909 N -0.4826460000 1 C0_1 C 0.0537133370 0.7861134373 0.8879942800 C2 0.5043514000 1 C9_1 C 0.1613829525 0.7422294577 0.8938299741 C3 -0.4854364000 2 C8_1 C 0.2910632450 0.7195985385 0.8410451361 C3 0.4517458000 2 C10_1 C 0.1391837856 0.7151891957 0.9511785745 C3 -0.1193350000 2 S0_1 S 0.3722385601 0.6657800005 0.8630761837 S2 -0.0456008000 3 N0_1 N 0.3460653070 0.7394310789 0.7818918866 N -0.5066723000 2 C11_1 C 0.2429477173 0.6730386957 0.9425586358 C3 0.0995224000 2 H8_1 H 0.0440419044 0.7268242285 0.9969828548 H 0.1201610000 0 C2_1 C 0.4758745948 0.7239830343 0.7256137309 C3 0.4659746000 2 H0_1 H 0.2969512196 0.7727555755 0.7783001348 H 0.3325750000 0 C1_1 C 0.2472835752 0.6357121048 0.9902710626 C4 -0.1639421000 3 C3_1 C 0.5339529387 0.7535621263 0.6725576157 C3 -0.3694294000 2 C7_1 C 0.5601092627 0.6795878475 0.7161888372 C3 -0.1393062000 2 H1_1 H 0.1356111318 0.6460090471 1.0356372466 H 0.0677642000 0 H2_1 H 0.5122817132 0.6244291930 1.0054555019 H 0.0677642000 0 H3_1 H 0.0999985918 0.6078001540 0.9677314757 H 0.0677642000 0 N1_1 N 0.4640173568 0.7995295095 0.6754943549 N 0.6580224000 2 C4_1 C 0.6647299906 0.7383735286 0.6141637698 C3 -0.0094750000 2 C6_1 C 0.6918978085 0.6654130236 0.6585780105 C3 -0.1201610000 2 H7_1 H 0.5176156403 0.6554073332 0.7541325711 H 0.1201610000 0 O0_1 O 0.3199057346 0.8147911633 0.7241133249 O1 -0.3770620000 2 O1_1 O 0.5462720737 0.8235572989 0.6295623957 O1 -0.3770620000 2 C5_1 C 0.7440586410 0.6948094657 0.6068034337 C3 -0.1201610000 2 H4_1 H 0.6983370018 0.7623351441 0.5753867673 H 0.1201610000 0 H6_1 H 0.7556585271 0.6309530697 0.6535285705 H 0.1201610000 0 H5_1 H 0.8477591373 0.6834316725 0.5616251575 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_388 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.5091114157 _cell_length_b 3.8617546351 _cell_length_c 15.2063228940 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.4833122356 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8234788907 0.7004499002 -0.3081980410 S2 -0.0456008000 3 C8_0 C -0.8035935269 0.8170042677 -0.1972901066 C3 0.4517458000 2 C11_0 C -0.9055308997 0.8248276843 -0.3141805487 C3 0.0995224000 2 N0_0 N -0.7429408862 0.7957787881 -0.1439357409 N -0.5066723000 2 C9_0 C -0.8593783572 0.9514961224 -0.1665674229 C3 -0.4854364000 2 C1_0 C -0.9530950880 0.7897955214 -0.3990656595 C4 -0.1639421000 3 C10_0 C -0.9167005648 0.9526615803 -0.2340734591 C3 -0.1193350000 2 C2_0 C -0.6828110934 0.6804963145 -0.1599902270 C3 0.4659746000 2 H0_0 H -0.7392973212 0.8960581885 -0.0799470344 H 0.3325750000 0 C0_0 C -0.8571030625 1.0816647308 -0.0796487447 C2 0.5043514000 1 H1_0 H -0.9620739533 0.5176225517 -0.4182898452 H 0.0677642000 0 H2_0 H -0.9341006940 0.9186058738 -0.4540661251 H 0.0677642000 0 H3_0 H -1.0004786840 0.9088177516 -0.3915264353 H 0.0677642000 0 H8_0 H -0.9644923318 1.0497881847 -0.2231948232 H 0.1201610000 0 C3_0 C -0.6251791062 0.7195703792 -0.0929762601 C3 -0.3694294000 2 C7_0 C -0.6735144316 0.5223826755 -0.2408140259 C3 -0.1393062000 2 N2_0 N -0.8542981813 1.1942188421 -0.0075399247 N -0.4826460000 1 N1_0 N -0.6269398924 0.8820742538 -0.0084840685 N 0.6580224000 2 C4_0 C -0.5629866150 0.6071229896 -0.1086201001 C3 -0.0094750000 2 C6_0 C -0.6118564481 0.4095344527 -0.2544118863 C3 -0.1201610000 2 H7_0 H -0.7151833338 0.4846176478 -0.2942028498 H 0.1201610000 0 O0_0 O -0.6814448204 0.9929968327 0.0094716640 O1 -0.3770620000 2 O1_0 O -0.5745898619 0.9143396417 0.0456281004 O1 -0.3770620000 2 C5_0 C -0.5559921737 0.4507795982 -0.1881797714 C3 -0.1201610000 2 H4_0 H -0.5205092398 0.6514878505 -0.0569980974 H 0.1201610000 0 H6_0 H -0.6073368363 0.2917777315 -0.3182126735 H 0.1201610000 0 H5_0 H -0.5075897002 0.3603933411 -0.1986036601 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_389 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 22.8970232282 _cell_length_b 3.8584797714 _cell_length_c 30.6285763923 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.2139691757 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.8241796430 0.6246750627 0.8580183294 S2 -0.0456008000 3 C8_0 C -1.8041620789 0.5309933278 0.7972094800 C3 0.4517458000 2 C11_0 C -1.9049191668 0.4670574067 0.8814191924 C3 0.0995224000 2 N0_0 N -1.7455385092 0.6026274579 0.7549719741 N -0.5066723000 2 C9_0 C -1.8584686350 0.3748694492 0.7955653136 C3 -0.4854364000 2 C1_0 C -1.9523210860 0.4713811159 0.9359122894 C4 -0.1639421000 3 C10_0 C -1.9152412443 0.3441048099 0.8437902996 C3 -0.1193350000 2 C2_0 C -1.6878595321 0.7589754842 0.7478963270 C3 0.4659746000 2 H0_0 H -1.7438267761 0.5477140793 0.7212106786 H 0.3325750000 0 C0_0 C -1.8559595114 0.2556825689 0.7512391467 C2 0.5043514000 1 H1_0 H -2.0001304863 0.3589851859 0.9430046843 H 0.0677642000 0 H2_0 H -1.9615787705 0.7355121715 0.9511223223 H 0.0677642000 0 H3_0 H -1.9327241249 0.3228851779 0.9566399906 H 0.0677642000 0 H8_0 H -1.9621377441 0.2328065380 0.8498255021 H 0.1201610000 0 C3_0 C -1.6363517301 0.8372720684 0.6983625764 C3 -0.3694294000 2 C7_0 C -1.6754574304 0.8511560240 0.7873249865 C3 -0.1393062000 2 N2_0 N -1.8532620993 0.1503822379 0.7144104558 N -0.4826460000 1 N1_0 N -1.6412514447 0.7486686139 0.6547676603 N 0.6580224000 2 C4_0 C -1.5773711119 1.0036456312 0.6903856262 C3 -0.0094750000 2 C6_0 C -1.6167633391 1.0123445051 0.7785750474 C3 -0.1201610000 2 H7_0 H -1.7118504446 0.7912794023 0.8256189643 H 0.1201610000 0 O0_0 O -1.5953418406 0.8349638469 0.6130031849 O1 -0.3770620000 2 O1_0 O -1.6914756015 0.5811882198 0.6592028363 O1 -0.3770620000 2 C5_0 C -1.5672530618 1.0911133841 0.7298805656 C3 -0.1201610000 2 H4_0 H -1.5400299293 1.0610610364 0.6522837374 H 0.1201610000 0 H6_0 H -1.6097413929 1.0799758303 0.8102845031 H 0.1201610000 0 H5_0 H -1.5214328132 1.2221470700 0.7227473180 H 0.1201610000 0 N2_1 N -1.8539322086 0.9027564609 0.9677669756 N -0.4826460000 1 C0_1 C -1.8565211406 1.0342330289 1.0031227201 C2 0.5043514000 1 C9_1 C -1.8583647289 1.1797545488 1.0458933801 C3 -0.4854364000 2 C8_1 C -1.8014686910 1.3094050336 1.0465151119 C3 0.4517458000 2 C10_1 C -1.9164364621 1.1991624247 1.0935713370 C3 -0.1193350000 2 S0_1 S -1.8211241147 1.4428782480 1.1058749593 S2 -0.0456008000 3 N0_1 N -1.7406242848 1.3283002105 1.0043874434 N -0.5066723000 2 C11_1 C -1.9046493682 1.3332879033 1.1299228010 C3 0.0995224000 2 H8_1 H -1.9653319348 1.1151012054 1.1002169155 H 0.1201610000 0 C2_1 C -1.6800079535 1.4463375987 0.9968808496 C3 0.4659746000 2 H0_1 H -1.7388271548 1.2561274563 0.9711502541 H 0.3325750000 0 C1_1 C -1.9523128155 1.3821911056 1.1838921052 C4 -0.1639421000 3 C3_1 C -1.6250188652 1.4739889219 0.9473016593 C3 -0.3694294000 2 C7_1 C -1.6679446725 1.5466110186 1.0361751937 C3 -0.1393062000 2 H1_1 H -2.0016395123 1.2841257951 1.1923074062 H 0.0677642000 0 H2_1 H -1.9573262723 1.6560961439 1.1949588435 H 0.0677642000 0 H3_1 H -1.9353453399 1.2428595774 1.2070240691 H 0.0677642000 0 N1_1 N -1.6292397530 1.3700734555 0.9039087056 N 0.6580224000 2 C4_1 C -1.5630959073 1.6019732115 0.9391356007 C3 -0.0094750000 2 C6_1 C -1.6066103258 1.6731511373 1.0272123641 C3 -0.1201610000 2 H7_1 H -1.7064444847 1.5175353313 1.0746793604 H 0.1201610000 0 O0_1 O -1.5802850684 1.4164210426 0.8618393234 O1 -0.3770620000 2 O1_1 O -1.6822940703 1.2303337555 0.9090602438 O1 -0.3770620000 2 C5_1 C -1.5535962337 1.7034168705 0.9784550738 C3 -0.1201610000 2 H4_1 H -1.5228855859 1.6163054431 0.9010190299 H 0.1201610000 0 H6_1 H -1.6001450977 1.7465782401 1.0589490423 H 0.1201610000 0 H5_1 H -1.5051334816 1.7999518747 0.9712396784 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_390 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9225412878 _cell_length_b 20.9770370605 _cell_length_c 14.7752531859 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.4213906633 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4170604261 0.1484260328 0.7164085468 S2 -0.0456008000 3 C8_0 C 0.3501605115 0.1546724482 0.8286202496 C3 0.4517458000 2 C11_0 C 0.5639242345 0.0703149904 0.7310015971 C3 0.0995224000 2 N0_0 N 0.2227338317 0.2064080221 0.8690721197 N -0.5066723000 2 C9_0 C 0.4474477171 0.0977540231 0.8760658232 C3 -0.4854364000 2 C1_0 C 0.6540145347 0.0343191146 0.6509741500 C4 -0.1639421000 3 C10_0 C 0.5688175812 0.0504359921 0.8194807700 C3 -0.1193350000 2 C2_0 C 0.0920046423 0.2634392918 0.8339198693 C3 0.4659746000 2 H0_0 H 0.2034705101 0.2022120476 0.9379935967 H 0.3325750000 0 C0_0 C 0.4105237954 0.0888119276 0.9685239864 C2 0.5043514000 1 H1_0 H 0.8324670360 0.0612789762 0.6154040432 H 0.0677642000 0 H2_0 H 0.4229632265 0.0240181799 0.5998263387 H 0.0677642000 0 H3_0 H 0.7750861479 -0.0111752436 0.6744635569 H 0.0677642000 0 H8_0 H 0.6537725790 0.0034871126 0.8455473402 H 0.1201610000 0 C3_0 C -0.0465475501 0.3084523863 0.8915174988 C3 -0.3694294000 2 C7_0 C 0.0824724930 0.2812996731 0.7413793750 C3 -0.1393062000 2 N2_0 N 0.3721458384 0.0826293920 1.0449958253 N -0.4826460000 1 N1_0 N -0.0776599039 0.2949407717 0.9848262416 N 0.6580224000 2 C4_0 C -0.1725696307 0.3679128815 0.8569259306 C3 -0.0094750000 2 C6_0 C -0.0441719943 0.3398647205 0.7086293868 C3 -0.1201610000 2 H7_0 H 0.1740396386 0.2490916842 0.6930590498 H 0.1201610000 0 O0_0 O -0.2265973628 0.3340351793 1.0287316129 O1 -0.3770620000 2 O1_0 O 0.0435637143 0.2432039892 1.0208794106 O1 -0.3770620000 2 C5_0 C -0.1700542410 0.3840367545 0.7665682885 C3 -0.1201610000 2 H4_0 H -0.2762968278 0.3997826198 0.9036991905 H 0.1201610000 0 H6_0 H -0.0447137804 0.3515917625 0.6368715517 H 0.1201610000 0 H5_0 H -0.2716243044 0.4296766213 0.7394327738 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_391 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 8.2604552243 _cell_length_b 16.4052334516 _cell_length_c 8.8468526869 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.1952754283 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4368069781 0.3515905891 0.7259843619 S2 -0.0456008000 3 C8_0 C -0.6230822544 0.3143226774 0.7647452356 C3 0.4517458000 2 C11_0 C -0.3926884089 0.2651800445 0.6253181608 C3 0.0995224000 2 N0_0 N -0.7375986691 0.3555750047 0.8364996402 N -0.5066723000 2 C9_0 C -0.6488077618 0.2363400460 0.7013337313 C3 -0.4854364000 2 C1_0 C -0.2362787927 0.2599710925 0.5553693478 C4 -0.1639421000 3 C10_0 C -0.5170155740 0.2096659748 0.6214043657 C3 -0.1193350000 2 C2_0 C -0.7231982774 0.4217093221 0.9311442695 C3 0.4659746000 2 H0_0 H -0.8577509200 0.3378049959 0.8128463769 H 0.3325750000 0 C0_0 C -0.7883910208 0.1895080656 0.7192641959 C2 0.5043514000 1 H1_0 H -0.1560160472 0.3112507329 0.5906243684 H 0.0677642000 0 H2_0 H -0.2598517393 0.2608550093 0.4307132805 H 0.0677642000 0 H3_0 H -0.1703597415 0.2036023862 0.5889888757 H 0.0677642000 0 H8_0 H -0.5175025317 0.1510292843 0.5638313378 H 0.1201610000 0 C3_0 C -0.8655329354 0.4613446900 0.9752522554 C3 -0.3694294000 2 C7_0 C -0.5707967729 0.4531820070 0.9922259371 C3 -0.1393062000 2 N2_0 N -0.9038714444 0.1505914813 0.7368203269 N -0.4826460000 1 N1_0 N -1.0276538941 0.4364732164 0.9196637546 N 0.6580224000 2 C4_0 C -0.8518544619 0.5285644565 1.0744485556 C3 -0.0094750000 2 C6_0 C -0.5601549160 0.5193790587 1.0895952370 C3 -0.1201610000 2 H7_0 H -0.4592988079 0.4228981074 0.9682166285 H 0.1201610000 0 O0_0 O -1.0471484055 0.3752656908 0.8313355094 O1 -0.3770620000 2 O1_0 O -1.1462956524 0.4753533935 0.9576611136 O1 -0.3770620000 2 C5_0 C -0.7007555740 0.5581915404 1.1304667937 C3 -0.1201610000 2 H4_0 H -0.9627210753 0.5558447308 1.1078095571 H 0.1201610000 0 H6_0 H -0.4398810901 0.5400410890 1.1371437541 H 0.1201610000 0 H5_0 H -0.6914286163 0.6104077827 1.2068393749 H 0.1201610000 0 H6_1 H -0.5586787417 0.5293039570 0.6001949877 H 0.1201610000 0 C6_1 C -0.6909624028 0.5239645144 0.5813297886 C3 -0.1201610000 2 C5_1 C -0.7909024240 0.5750388046 0.6584151591 C3 -0.1201610000 2 C7_1 C -0.7573354758 0.4661100646 0.4788525824 C3 -0.1393062000 2 C4_1 C -0.9579458369 0.5681439162 0.6286867920 C3 -0.0094750000 2 H5_1 H -0.7379760576 0.6199281265 0.7400364183 H 0.1201610000 0 C2_1 C -0.9275298443 0.4560095430 0.4477715895 C3 0.4659746000 2 H7_1 H -0.6750375641 0.4292114811 0.4194198873 H 0.1201610000 0 C3_1 C -1.0277931624 0.5099635397 0.5249122850 C3 -0.3694294000 2 H4_1 H -1.0397798637 0.6074042869 0.6840190017 H 0.1201610000 0 N0_1 N -0.9976220713 0.3987082340 0.3484506639 N -0.5066723000 2 N1_1 N -1.2021838137 0.5086888035 0.5001699470 N 0.6580224000 2 C8_1 C -0.9330297990 0.3354387506 0.2733174532 C3 0.4517458000 2 H0_1 H -1.1234102167 0.4047443491 0.3341323700 H 0.3325750000 0 O0_1 O -1.2730641160 0.4590027737 0.4048938812 O1 -0.3770620000 2 O1_1 O -1.2814909819 0.5569664401 0.5725370722 O1 -0.3770620000 2 S0_1 S -0.7322773999 0.3037689882 0.2887137612 S2 -0.0456008000 3 C9_1 C -1.0289134622 0.2843259424 0.1725225154 C3 -0.4854364000 2 C11_1 C -0.7746590075 0.2229130725 0.1631933712 C3 0.0995224000 2 C0_1 C -1.1988979666 0.2929108256 0.1425707020 C2 0.5043514000 1 C10_1 C -0.9366359332 0.2212160120 0.1110694083 C3 -0.1193350000 2 C1_1 C -0.6438041648 0.1662274369 0.1257086605 C4 -0.1639421000 3 N2_1 N -1.3408598891 0.2994014412 0.1220260146 N -0.4826460000 1 H8_1 H -0.9898698346 0.1764045953 0.0298261394 H 0.1201610000 0 H1_1 H -0.6994829077 0.1145002372 0.0610978540 H 0.0677642000 0 H2_1 H -0.5752072855 0.1418827934 0.2291225838 H 0.0677642000 0 H3_1 H -0.5563831663 0.1966999393 0.0594089549 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_392 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.1218379272 _cell_length_b 3.8850349338 _cell_length_c 40.3193588682 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2333838600 0.8233456460 0.3675777736 S2 -0.0456008000 3 C8_0 C -0.1260899780 0.7133156279 0.3777543941 C3 0.4517458000 2 C11_0 C -0.2223671779 0.6736896957 0.3271800970 C3 0.0995224000 2 N0_0 N -0.0839366313 0.7664527990 0.4074121330 N -0.5066723000 2 C9_0 C -0.0838443983 0.5591658974 0.3505002849 C3 -0.4854364000 2 C1_0 C -0.2977919609 0.6929666120 0.3034619605 C4 -0.1639421000 3 C10_0 C -0.1396867614 0.5411485933 0.3220076794 C3 -0.1193350000 2 C2_0 C -0.1111835784 0.9172164531 0.4363588662 C3 0.4659746000 2 H0_0 H -0.0184078393 0.6885337437 0.4089388795 H 0.3325750000 0 C0_0 C 0.0028376947 0.4285435521 0.3521024347 C2 0.5043514000 1 H1_0 H -0.3564122125 0.5638175933 0.3136519455 H 0.0677642000 0 H2_0 H -0.2793987930 0.5667003787 0.2800971871 H 0.0677642000 0 H3_0 H -0.3166693325 0.9599643240 0.2979740708 H 0.0677642000 0 H8_0 H -0.1190200620 0.4282425583 0.2985858745 H 0.1201610000 0 C3_0 C -0.0504494773 0.9539792515 0.4635118938 C3 -0.3694294000 2 C7_0 C -0.1979015487 1.0423252465 0.4413719436 C3 -0.1393062000 2 N2_0 N 0.0744319412 0.3145829526 0.3539805723 N -0.4826460000 1 N1_0 N 0.0383103194 0.8235585929 0.4625437830 N 0.6580224000 2 C4_0 C -0.0768170981 1.1169199267 0.4930146197 C3 -0.0094750000 2 C6_0 C -0.2221539382 1.2043323778 0.4705661463 C3 -0.1201610000 2 H7_0 H -0.2480271270 1.0100204021 0.4223086055 H 0.1201610000 0 O0_0 O 0.0870460243 0.8605809895 0.4872656876 O1 -0.3770620000 2 O1_0 O 0.0655768878 0.6696818317 0.4367711540 O1 -0.3770620000 2 C5_0 C -0.1612445234 1.2466005455 0.4965578769 C3 -0.1201610000 2 H4_0 H -0.0288825787 1.1360942621 0.5129828622 H 0.1201610000 0 H6_0 H -0.2896161465 1.2993432230 0.4731673470 H 0.1201610000 0 H5_0 H -0.1792890646 1.3799884612 0.5193130514 H 0.1201610000 0 H8_1 H -0.1570444210 0.9374822463 0.2622333532 H 0.1201610000 0 C10_1 C -0.1367240581 1.0430136337 0.2384444057 C3 -0.1193350000 2 C9_1 C -0.1927166913 1.0491388211 0.2099512375 C3 -0.4854364000 2 C11_1 C -0.0543886595 1.1767328831 0.2327982664 C3 0.0995224000 2 C0_1 C -0.2791483700 0.9155226051 0.2087454431 C2 0.5043514000 1 C8_1 C -0.1508151992 1.1935553738 0.1821358675 C3 0.4517458000 2 S0_1 S -0.0438175139 1.3121716918 0.1918935993 S2 -0.0456008000 3 C1_1 C 0.0208662795 1.2090725288 0.2564567499 C4 -0.1639421000 3 N2_1 N -0.3506584531 0.8003621332 0.2071251614 N -0.4826460000 1 N0_1 N -0.1926446389 1.2254143866 0.1521453694 N -0.5066723000 2 H1_1 H 0.0378058015 1.4791872300 0.2613964065 H 0.0677642000 0 H2_1 H 0.0803769289 1.0841844655 0.2465164894 H 0.0677642000 0 H3_1 H 0.0033812743 1.0856033822 0.2800601406 H 0.0677642000 0 C2_1 C -0.1652691020 1.3514924801 0.1221534131 C3 0.4659746000 2 H0_1 H -0.2569080340 1.1322640294 0.1507317090 H 0.3325750000 0 C3_1 C -0.2234346003 1.3360429007 0.0940525734 C3 -0.3694294000 2 C7_1 C -0.0810632272 1.4993570159 0.1168464778 C3 -0.1393062000 2 N1_1 N -0.3104873217 1.1894683149 0.0955787124 N 0.6580224000 2 C4_1 C -0.1961000777 1.4592982240 0.0629569719 C3 -0.0094750000 2 C6_1 C -0.0560923174 1.6241771344 0.0860580363 C3 -0.1201610000 2 H7_1 H -0.0336871818 1.5170113480 0.1370594126 H 0.1201610000 0 O0_1 O -0.3385009547 1.0658661720 0.1227177213 O1 -0.3770620000 2 O1_1 O -0.3570104615 1.1839547183 0.0700303444 O1 -0.3770620000 2 C5_1 C -0.1135794429 1.6043279871 0.0587607427 C3 -0.1201610000 2 H4_1 H -0.2420309929 1.4357401875 0.0423632993 H 0.1201610000 0 H6_1 H 0.0097185551 1.7344804462 0.0833117289 H 0.1201610000 0 H5_1 H -0.0943697321 1.7008083492 0.0344734532 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_393 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 25.1791208243 _cell_length_b 3.8934711116 _cell_length_c 28.5645002151 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.1780805328 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3626030627 0.7854582658 0.0782342385 S2 -0.0456008000 3 C8_0 C -0.3556809054 0.8270578075 0.0150981590 C3 0.4517458000 2 C11_0 C -0.4383909952 0.6292038673 0.1097304617 C3 0.0995224000 2 N0_0 N -0.3031259650 0.9263943940 -0.0334405751 N -0.5066723000 2 C9_0 C -0.4110835635 0.7200034778 0.0189248155 C3 -0.4854364000 2 C1_0 C -0.4732845806 0.5405269882 0.1695636632 C4 -0.1639421000 3 C10_0 C -0.4575321689 0.6070648795 0.0730088862 C3 -0.1193350000 2 C2_0 C -0.2485926628 1.0730460135 -0.0435221884 C3 0.4659746000 2 H0_0 H -0.3015106251 0.8714495113 -0.0696460633 H 0.3325750000 0 C0_0 C -0.4186621342 0.7254350713 -0.0265470773 C2 0.5043514000 1 H1_0 H -0.4813040541 0.7671893630 0.1955233393 H 0.0677642000 0 H2_0 H -0.4477292189 0.3520468577 0.1790069205 H 0.0677642000 0 H3_0 H -0.5190478958 0.4345195318 0.1814178951 H 0.0677642000 0 H8_0 H -0.5030753134 0.5121217360 0.0830631102 H 0.1201610000 0 C3_0 C -0.1969580091 1.1176089011 -0.0989027435 C3 -0.3694294000 2 C7_0 C -0.2398160926 1.1859553910 -0.0010883278 C3 -0.1393062000 2 N2_0 N -0.4236939852 0.7320656088 -0.0650289973 N -0.4826460000 1 N1_0 N -0.1973966543 0.9912448120 -0.1458812661 N 0.6580224000 2 C4_0 C -0.1413565125 1.2757102048 -0.1095088768 C3 -0.0094750000 2 C6_0 C -0.1844721528 1.3355050519 -0.0123857778 C3 -0.1201610000 2 H7_0 H -0.2770806428 1.1605537778 0.0418177367 H 0.1201610000 0 O0_0 O -0.2471144814 0.8603681296 -0.1392999804 O1 -0.3770620000 2 O1_0 O -0.1484800415 1.0064286414 -0.1922226601 O1 -0.3770620000 2 C5_0 C -0.1347293278 1.3838582218 -0.0668754345 C3 -0.1201610000 2 H4_0 H -0.1042668435 1.3070182823 -0.1524247224 H 0.1201610000 0 H6_0 H -0.1797856703 1.4182473685 0.0216511142 H 0.1201610000 0 H5_0 H -0.0919197636 1.5059661570 -0.0747685386 H 0.1201610000 0 O1_1 O -0.3381564302 1.2688830185 0.1603539815 O1 -0.3770620000 2 N1_1 N -0.2966819530 1.0903211290 0.1598566719 N 0.6580224000 2 O0_1 O -0.2458121355 1.0256732261 0.1150787282 O1 -0.3770620000 2 C3_1 C -0.3062844120 0.9611984534 0.2105823898 C3 -0.3694294000 2 C2_1 C -0.2584626948 0.7844947471 0.2141494654 C3 0.4659746000 2 C4_1 C -0.3650901151 1.0249540190 0.2581076613 C3 -0.0094750000 2 N0_1 N -0.2019877364 0.7161628640 0.1672283516 N -0.5066723000 2 C7_1 C -0.2733607980 0.6888642409 0.2675247845 C3 -0.1393062000 2 C5_1 C -0.3780228800 0.9253887843 0.3094121737 C3 -0.1201610000 2 H4_1 H -0.3990774099 1.1603042995 0.2524733904 H 0.1201610000 0 C8_1 C -0.1481611447 0.5717731337 0.1594084684 C3 0.4517458000 2 H0_1 H -0.2008109752 0.8040427427 0.1323863772 H 0.3325750000 0 C6_1 C -0.3313493939 0.7576307515 0.3136844805 C3 -0.1201610000 2 H7_1 H -0.2394703515 0.5533073169 0.2732516747 H 0.1201610000 0 H5_1 H -0.4230324766 0.9807988116 0.3463859004 H 0.1201610000 0 S0_1 S -0.1361903530 0.4210114651 0.2099021898 S2 -0.0456008000 3 C9_1 C -0.0938729270 0.5285121132 0.1071663319 C3 -0.4854364000 2 H6_1 H -0.3410670923 0.6767366673 0.3539577248 H 0.1201610000 0 C11_1 C -0.0593492702 0.3052467798 0.1624826024 C3 0.0995224000 2 C0_1 C -0.0895543695 0.6392529273 0.0582820460 C2 0.5043514000 1 C10_1 C -0.0438771408 0.3767520876 0.1098012255 C3 -0.1193350000 2 C1_1 C -0.0194542874 0.1583185984 0.1818754676 C4 -0.1639421000 3 N2_1 N -0.0868727523 0.7382065195 0.0183563214 N -0.4826460000 1 H8_1 H 0.0015397682 0.3213853127 0.0731313277 H 0.1201610000 0 H1_1 H -0.0051332766 0.3562531500 0.2006348430 H 0.0677642000 0 H2_1 H 0.0229931401 0.0471460153 0.1468589534 H 0.0677642000 0 H3_1 H -0.0440753278 -0.0419942335 0.2130887181 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_394 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2520447276 _cell_length_b 3.9585138247 _cell_length_c 82.0503060828 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1100276961 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9494434008 0.8214599360 0.0806830968 S2 -0.0456008000 3 C8_0 C -0.7337394065 0.9750657791 0.0757272629 C3 0.4517458000 2 C11_0 C -0.9297300338 0.9491696361 0.1008860630 C3 0.0995224000 2 N0_0 N -0.6465339575 0.9557241098 0.0609699208 N -0.5066723000 2 C9_0 C -0.6514891386 1.1284927105 0.0893600483 C3 -0.4854364000 2 C1_0 C -1.0802308447 0.8832412368 0.1128104974 C4 -0.1639421000 3 C10_0 C -0.7649241566 1.1087420455 0.1035220275 C3 -0.1193350000 2 C2_0 C -0.6986857430 0.8218244142 0.0462783612 C3 0.4659746000 2 H0_0 H -0.5149809794 1.0587409845 0.0603266058 H 0.3325750000 0 C0_0 C -0.4790322279 1.2905498299 0.0886455266 C2 0.5043514000 1 H1_0 H -1.2105345786 0.9948158176 0.1086145092 H 0.0677642000 0 H2_0 H -1.0429541142 0.9943026230 0.1246159358 H 0.0677642000 0 H3_0 H -1.1043414936 0.6117588428 0.1144944483 H 0.0677642000 0 H8_0 H -0.7255563800 1.2157173060 0.1152321976 H 0.1201610000 0 C3_0 C -0.5763245157 0.8420725537 0.0325889656 C3 -0.3694294000 2 C7_0 C -0.8700837261 0.6605577604 0.0436159840 C3 -0.1393062000 2 N2_0 N -0.3365855032 1.4292506370 0.0877737467 N -0.4826460000 1 N1_0 N -0.3998480227 1.0057154821 0.0333504458 N 0.6580224000 2 C4_0 C -0.6277195438 0.7073907704 0.0174016149 C3 -0.0094750000 2 C6_0 C -0.9169221553 0.5258407957 0.0285779941 C3 -0.1201610000 2 H7_0 H -0.9691999436 0.6388207150 0.0534880725 H 0.1201610000 0 O0_0 O -0.3028431081 1.0204925964 0.0208320349 O1 -0.3770620000 2 O1_0 O -0.3458604028 1.1358583270 0.0466650958 O1 -0.3770620000 2 C5_0 C -0.7955498564 0.5484771528 0.0153051246 C3 -0.1201610000 2 H4_0 H -0.5314013335 0.7353151083 0.0073789661 H 0.1201610000 0 H6_0 H -1.0495202238 0.3987544845 0.0272310683 H 0.1201610000 0 H5_0 H -0.8316761223 0.4415780908 0.0034985685 H 0.1201610000 0 H4_1 H -0.7448413392 0.6659184677 0.1336971637 H 0.1201610000 0 C4_1 C -0.6427949835 0.6737471660 0.1434149272 C3 -0.0094750000 2 C3_1 C -0.6902729705 0.5286858455 0.1584794386 C3 -0.3694294000 2 C5_1 C -0.4724911123 0.8221334841 0.1411539223 C3 -0.1201610000 2 N1_1 N -0.8680318947 0.3704309866 0.1593856093 N 0.6580224000 2 C2_1 C -0.5630468074 0.5332861314 0.1718905656 C3 0.4659746000 2 C6_1 C -0.3458473963 0.8273194415 0.1541244283 C3 -0.1201610000 2 H5_1 H -0.4371524003 0.9335728774 0.1294433251 H 0.1201610000 0 O0_1 O -0.9685408624 0.3662156948 0.1470348731 O1 -0.3770620000 2 O1_1 O -0.9193617095 0.2335130599 0.1726195347 O1 -0.3770620000 2 N0_1 N -0.6125363481 0.3934467327 0.1865091854 N -0.5066723000 2 C7_1 C -0.3898431859 0.6861484605 0.1690637235 C3 -0.1393062000 2 H6_1 H -0.2115398531 0.9464685879 0.1526007876 H 0.1201610000 0 C8_1 C -0.5226023120 0.3681022340 0.2011494850 C3 0.4517458000 2 H0_1 H -0.7454847799 0.2959509807 0.1859951960 H 0.3325750000 0 H7_1 H -0.2867398325 0.6938954591 0.1786949092 H 0.1201610000 0 S0_1 S -0.3060341665 0.5196460889 0.2060228066 S2 -0.0456008000 3 C9_1 C -0.6032525378 0.2119890189 0.2147598105 C3 -0.4854364000 2 C11_1 C -0.3234564433 0.3874700030 0.2261658771 C3 0.0995224000 2 C0_1 C -0.7757217604 0.0498741153 0.2140593317 C2 0.5043514000 1 C10_1 C -0.4880611516 0.2282337727 0.2288559845 C3 -0.1193350000 2 C1_1 C -0.1723972575 0.4536115251 0.2380813167 C4 -0.1639421000 3 N2_1 N -0.9179673015 -0.0896138487 0.2131784237 N -0.4826460000 1 H8_1 H -0.5263147486 0.1208976039 0.2405707712 H 0.1201610000 0 H1_1 H -0.1573061167 0.7247630681 0.2405855442 H 0.0677642000 0 H2_1 H -0.0392105938 0.3639733402 0.2334814929 H 0.0677642000 0 H3_1 H -0.2020576088 0.3233519976 0.2495972450 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_395 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.4748909179 _cell_length_b 23.5699585339 _cell_length_c 7.1666745445 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.8523727922 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9505977263 0.8682736316 -0.3378314457 S2 -0.0456008000 3 C8_0 C -1.0669552571 0.8561153339 -0.3449374654 C3 0.4517458000 2 C11_0 C -0.9688955132 0.9404682309 -0.2991993404 C3 0.0995224000 2 N0_0 N -1.1065679017 0.8046256499 -0.3693330440 N -0.5066723000 2 C9_0 C -1.1178052700 0.9075150389 -0.3236389472 C3 -0.4854364000 2 C1_0 C -0.8886626417 0.9767190803 -0.2717386069 C4 -0.1639421000 3 C10_0 C -1.0608399031 0.9549882281 -0.2963961292 C3 -0.1193350000 2 C2_0 C -1.0739485053 0.7501955027 -0.3619010111 C3 0.4659746000 2 H0_0 H -1.1746383694 0.8049614772 -0.3919673800 H 0.3325750000 0 C0_0 C -1.2136956484 0.9117478114 -0.3334173165 C2 0.5043514000 1 H1_0 H -0.8283211545 0.9759715795 -0.3993311586 H 0.0677642000 0 H2_0 H -0.8621683717 0.9627584993 -0.1477291945 H 0.0677642000 0 H3_0 H -0.9126341987 1.0207996849 -0.2472089281 H 0.0677642000 0 H8_0 H -1.0890291283 0.9980027983 -0.2753114949 H 0.1201610000 0 C3_0 C -1.1336249849 0.7030063040 -0.3813603971 C3 -0.3694294000 2 C7_0 C -0.9832632549 0.7369511745 -0.3326901971 C3 -0.1393062000 2 N2_0 N -1.2926949853 0.9157788258 -0.3458153706 N -0.4826460000 1 N1_0 N -1.2241624445 0.7098249015 -0.4257589946 N 0.6580224000 2 C4_0 C -1.1038777714 0.6468319024 -0.3638708794 C3 -0.0094750000 2 C6_0 C -0.9546097326 0.6813704870 -0.3203712892 C3 -0.1201610000 2 H7_0 H -0.9338783481 0.7703758935 -0.3175250094 H 0.1201610000 0 O0_0 O -1.2695857859 0.6668596566 -0.4521926173 O1 -0.3770620000 2 O1_0 O -1.2558973130 0.7593539691 -0.4421427876 O1 -0.3770620000 2 C5_0 C -1.0151149828 0.6358387145 -0.3336612189 C3 -0.1201610000 2 H4_0 H -1.1528078160 0.6130048064 -0.3778986238 H 0.1201610000 0 H6_0 H -0.8841701143 0.6732922704 -0.2977836573 H 0.1201610000 0 H5_0 H -0.9911072229 0.5925368141 -0.3216787619 H 0.1201610000 0 O1_1 O -0.7790517155 0.8130151698 -0.2120166103 O1 -0.3770620000 2 N1_1 N -0.7347925673 0.7704349952 -0.1791324953 N 0.6580224000 2 O0_1 O -0.7719539524 0.7213741611 -0.1676844905 O1 -0.3770620000 2 C3_1 C -0.6398906887 0.7766197934 -0.1556623395 C3 -0.3694294000 2 C2_1 C -0.5800506492 0.7289820616 -0.1425815752 C3 0.4659746000 2 C4_1 C -0.6056720945 0.8324659352 -0.1565379168 C3 -0.0094750000 2 N0_1 N -0.6139940127 0.6747978454 -0.1485737319 N -0.5066723000 2 C7_1 C -0.4867868588 0.7414491459 -0.1271680571 C3 -0.1393062000 2 C5_1 C -0.5134060422 0.8427567793 -0.1452117324 C3 -0.1201610000 2 H4_1 H -0.6548629444 0.8665633119 -0.1664953469 H 0.1201610000 0 C8_1 C -0.5682257857 0.6234804772 -0.1760389764 C3 0.4517458000 2 H0_1 H -0.6849558282 0.6752132868 -0.1539251186 H 0.3325750000 0 C6_1 C -0.4542216529 0.7966806416 -0.1294057457 C3 -0.1201610000 2 H7_1 H -0.4385696054 0.7074144686 -0.1118679108 H 0.1201610000 0 H5_1 H -0.4862334782 0.8858634484 -0.1474920250 H 0.1201610000 0 S0_1 S -0.4530281003 0.6097150683 -0.1632361173 S2 -0.0456008000 3 C9_1 C -0.6107640153 0.5736461640 -0.2240087676 C3 -0.4854364000 2 H6_1 H -0.3820668443 0.8042977969 -0.1154230083 H 0.1201610000 0 C11_1 C -0.4592961694 0.5389360042 -0.2258393404 C3 0.0995224000 2 C0_1 C -0.7038053849 0.5723920680 -0.2519616751 C2 0.5043514000 1 C10_1 C -0.5475651869 0.5260681882 -0.2515904247 C3 -0.1193350000 2 C1_1 C -0.3733822261 0.5021383243 -0.2479298914 C4 -0.1639421000 3 N2_1 N -0.7808664813 0.5719673432 -0.2773015865 N -0.4826460000 1 H8_1 H -0.5691232374 0.4839409340 -0.2864440966 H 0.1201610000 0 H1_1 H -0.3361510527 0.5104256427 -0.1343206625 H 0.0677642000 0 H2_1 H -0.3948233991 0.4573913304 -0.2389691545 H 0.0677642000 0 H3_1 H -0.3223776626 0.5089515589 -0.3876774147 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_396 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 7.4952698169 _cell_length_b 18.9575377009 _cell_length_c 16.4706889748 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4628576415 0.2029676070 0.7968574902 S2 -0.0456008000 3 C8_0 C -0.4431289157 0.1935359194 0.9009998101 C3 0.4517458000 2 C11_0 C -0.5445672212 0.2884633096 0.8043949940 C3 0.0995224000 2 N0_0 N -0.3833725905 0.1349841491 0.9418938021 N -0.5066723000 2 C9_0 C -0.5008253792 0.2553840023 0.9399073879 C3 -0.4854364000 2 C1_0 C -0.5842656261 0.3319244260 0.7313848870 C4 -0.1639421000 3 C10_0 C -0.5582999801 0.3082427485 0.8839588782 C3 -0.1193350000 2 C2_0 C -0.3016743430 0.0746955370 0.9150812552 C3 0.4659746000 2 H0_0 H -0.3977834409 0.1347115180 1.0044357062 H 0.3325750000 0 C0_0 C -0.4954350833 0.2669576376 1.0243851163 C2 0.5043514000 1 H1_0 H -0.6309975560 0.3838784316 0.7513919289 H 0.0677642000 0 H2_0 H -0.6872170510 0.3082739510 0.6925130676 H 0.0677642000 0 H3_0 H -0.4657473701 0.3394872327 0.6932271375 H 0.0677642000 0 H8_0 H -0.6073178230 0.3599466445 0.9019358904 H 0.1201610000 0 C3_0 C -0.2590621015 0.0188494933 0.9707388947 C3 -0.3694294000 2 C7_0 C -0.2538047374 0.0635591241 0.8329907341 C3 -0.1393062000 2 N2_0 N -0.4904022040 0.2797403256 1.0939441339 N -0.4826460000 1 N1_0 N -0.3006258173 0.0221685508 1.0555248674 N 0.6580224000 2 C4_0 C -0.1730695308 -0.0427331819 0.9434392398 C3 -0.0094750000 2 C6_0 C -0.1669735602 0.0030777559 0.8077852769 C3 -0.1201610000 2 H7_0 H -0.2806045227 0.1042522837 0.7882105469 H 0.1201610000 0 O0_0 O -0.3645131349 0.0786775730 1.0847364210 O1 -0.3770620000 2 O1_0 O -0.2734052324 -0.0305444109 1.0994124960 O1 -0.3770620000 2 C5_0 C -0.1249528246 -0.0508350986 0.8632434997 C3 -0.1201610000 2 H4_0 H -0.1446803138 -0.0835807609 0.9877825927 H 0.1201610000 0 H6_0 H -0.1322698249 -0.0021173183 0.7437291274 H 0.1201610000 0 H5_0 H -0.0566116389 -0.0987015400 0.8441063521 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_397 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.2519264829 _cell_length_b 3.9752463362 _cell_length_c 38.7229822216 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1831026757 0.3771604240 0.3676788638 S2 -0.0456008000 3 C8_0 C -0.0808274799 0.5074356154 0.3810943717 C3 0.4517458000 2 C11_0 C -0.1422315307 0.1991270643 0.3299534643 C3 0.0995224000 2 N0_0 N -0.0608326349 0.6865589961 0.4102745492 N -0.5066723000 2 C9_0 C -0.0165973640 0.4058245344 0.3572700096 C3 -0.4854364000 2 C1_0 C -0.2030026831 0.0524314146 0.3038047918 C4 -0.1639421000 3 C10_0 C -0.0529072230 0.2303964656 0.3284707232 C3 -0.1193350000 2 C2_0 C -0.1117515215 0.8102275023 0.4365806002 C3 0.4659746000 2 H0_0 H 0.0043079945 0.7560888868 0.4134157612 H 0.3325750000 0 C0_0 C 0.0723845120 0.4907020160 0.3609985108 C2 0.5043514000 1 H1_0 H -0.2491655889 -0.1254866617 0.3156033302 H 0.0677642000 0 H2_0 H -0.1651927646 -0.0776750151 0.2837374140 H 0.0677642000 0 H3_0 H -0.2423624647 0.2488970147 0.2910866149 H 0.0677642000 0 H8_0 H -0.0131950397 0.1297234355 0.3075440295 H 0.1201610000 0 C3_0 C -0.0719147947 0.9996813877 0.4640286600 C3 -0.3694294000 2 C7_0 C -0.2033138211 0.7623483644 0.4385285325 C3 -0.1393062000 2 N2_0 N 0.1457123842 0.5726947526 0.3641995322 N -0.4826460000 1 N1_0 N 0.0185780776 1.0972586817 0.4634395798 N 0.6580224000 2 C4_0 C -0.1218964876 1.1109664673 0.4923403051 C3 -0.0094750000 2 C6_0 C -0.2515042872 0.8807544422 0.4662623937 C3 -0.1201610000 2 H7_0 H -0.2380590082 0.6308371304 0.4180747661 H 0.1201610000 0 O0_0 O 0.0476167959 1.2847597407 0.4866237155 O1 -0.3770620000 2 O1_0 O 0.0676004550 0.9956950303 0.4390939649 O1 -0.3770620000 2 C5_0 C -0.2108960392 1.0504771383 0.4937133499 C3 -0.1201610000 2 H4_0 H -0.0888243086 1.2495014512 0.5127306343 H 0.1201610000 0 H6_0 H -0.3220976268 0.8409229415 0.4663408297 H 0.1201610000 0 H5_0 H -0.2488042573 1.1421697955 0.5155703481 H 0.1201610000 0 H8_1 H -0.0748156978 0.4514122082 0.2640439823 H 0.1201610000 0 C10_1 C -0.0557685144 0.5532271270 0.2390970160 C3 -0.1193350000 2 C9_1 C -0.1114928400 0.5456726183 0.2094737176 C3 -0.4854364000 2 C11_1 C 0.0241887918 0.6974142770 0.2329804477 C3 0.0995224000 2 C0_1 C -0.1961451471 0.4043032934 0.2087366305 C2 0.5043514000 1 C8_1 C -0.0722317626 0.6939733893 0.1804227261 C3 0.4517458000 2 S0_1 S 0.0326974522 0.8278849569 0.1902673656 S2 -0.0456008000 3 C1_1 C 0.0990496144 0.7439110122 0.2572921513 C4 -0.1639421000 3 N2_1 N -0.2661340179 0.2828435418 0.2076669994 N -0.4826460000 1 N0_1 N -0.1158635956 0.7337179649 0.1497639270 N -0.5066723000 2 H1_1 H 0.1167945067 1.0104529291 0.2600993385 H 0.0677642000 0 H2_1 H 0.1577974573 0.6121098280 0.2479401626 H 0.0677642000 0 H3_1 H 0.0815495071 0.6443715108 0.2828260013 H 0.0677642000 0 C2_1 C -0.0908336145 0.8789339946 0.1192002455 C3 0.4659746000 2 H0_1 H -0.1816214400 0.6672055202 0.1493992382 H 0.3325750000 0 C3_1 C -0.1544695568 0.9404428485 0.0926419468 C3 -0.3694294000 2 C7_1 C -0.0035142873 0.9747288426 0.1120712725 C3 -0.1393062000 2 N1_1 N -0.2443748442 0.8375356899 0.0955605322 N 0.6580224000 2 C4_1 C -0.1303053683 1.1033761543 0.0618513960 C3 -0.0094750000 2 C6_1 C 0.0188323686 1.1333855104 0.0814916444 C3 -0.1201610000 2 H7_1 H 0.0487208822 0.9162492307 0.1302202953 H 0.1201610000 0 O0_1 O -0.2690651101 0.6751721735 0.1220044423 O1 -0.3770620000 2 O1_1 O -0.2964655753 0.9059186794 0.0717499239 O1 -0.3770620000 2 C5_1 C -0.0447777920 1.2033790229 0.0562738388 C3 -0.1201610000 2 H4_1 H -0.1810882045 1.1463910785 0.0426433245 H 0.1201610000 0 H6_1 H 0.0870981929 1.2028992237 0.0772461412 H 0.1201610000 0 H5_1 H -0.0274633078 1.3337187725 0.0325318569 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_398 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 34.4305457291 _cell_length_b 4.2837648364 _cell_length_c 35.5284272057 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.6590650850 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3316478727 -0.2132060631 0.7721002629 S2 -0.0456008000 3 C8_0 C 0.3724582314 -0.0014948900 0.7684153709 C3 0.4517458000 2 C11_0 C 0.3035104996 -0.2649953427 0.7181177008 C3 0.0995224000 2 N0_0 N 0.4070493499 0.1159329865 0.8043158824 N -0.5066723000 2 C9_0 C 0.3642515760 0.0273862443 0.7264031738 C3 -0.4854364000 2 C1_0 C 0.2612549233 -0.4357898709 0.6989538310 C4 -0.1639421000 3 C10_0 C 0.3250053708 -0.1256351317 0.6981074519 C3 -0.1193350000 2 C2_0 C 0.4499665875 0.0377502639 0.8183396166 C3 0.4659746000 2 H0_0 H 0.4007356074 0.2491263775 0.8249679747 H 0.3325750000 0 C0_0 C 0.3913385884 0.2017794743 0.7139119939 C2 0.5043514000 1 H1_0 H 0.2518293904 -0.4804097451 0.6655824958 H 0.0677642000 0 H2_0 H 0.2350049071 -0.3002175219 0.7007302683 H 0.0677642000 0 H3_0 H 0.2632901452 -0.6614267227 0.7144121653 H 0.0677642000 0 H8_0 H 0.3126466771 -0.1290552810 0.6640626093 H 0.1201610000 0 C3_0 C 0.4832280030 0.1508574201 0.8574802168 C3 -0.3694294000 2 C7_0 C 0.4632217983 -0.1663509653 0.7949975479 C3 -0.1393062000 2 N2_0 N 0.4137877581 0.3503807975 0.7040276982 N -0.4826460000 1 N1_0 N 0.4743494174 0.3644400175 0.8835494532 N 0.6580224000 2 C4_0 C 0.5267721999 0.0560442938 0.8718256951 C3 -0.0094750000 2 C6_0 C 0.5061366067 -0.2532557589 0.8093584867 C3 -0.1201610000 2 H7_0 H 0.4388641141 -0.2607214456 0.7653731458 H 0.1201610000 0 O0_0 O 0.5043585287 0.4467718244 0.9181659142 O1 -0.3770620000 2 O1_0 O 0.4361775194 0.4692567766 0.8709102091 O1 -0.3770620000 2 C5_0 C 0.5383969507 -0.1428661114 0.8481153298 C3 -0.1201610000 2 H4_0 H 0.5505723132 0.1479549164 0.9019016924 H 0.1201610000 0 H6_0 H 0.5153182572 -0.4134546468 0.7908838327 H 0.1201610000 0 H5_0 H 0.5719786907 -0.2161225139 0.8588961992 H 0.1201610000 0 O0_1 O 0.3450581807 -0.7539239514 0.8478331852 O1 -0.3770620000 2 N1_1 N 0.3442840593 -0.6566956862 0.8805015452 N 0.6580224000 2 O1_1 O 0.3162917857 -0.4585804757 0.8789368529 O1 -0.3770620000 2 C3_1 C 0.3760879082 -0.7684631562 0.9207030060 C3 -0.3694294000 2 C2_1 C 0.3778332378 -0.6631163816 0.9597249475 C3 0.4659746000 2 C4_1 C 0.4067024095 -0.9827189087 0.9201995658 C3 -0.0094750000 2 N0_1 N 0.3468455324 -0.4610532180 0.9595640211 N -0.5066723000 2 C7_1 C 0.4125306255 -0.7762523369 0.9969456615 C3 -0.1393062000 2 C5_1 C 0.4398477481 -1.0922496651 0.9572516797 C3 -0.1201610000 2 H4_1 H 0.4035841112 -1.0624620859 0.8899544429 H 0.1201610000 0 C8_1 C 0.3382923925 -0.3504729430 0.9911638143 C3 0.4517458000 2 H0_1 H 0.3250125447 -0.4018041753 0.9289122016 H 0.3325750000 0 C6_1 C 0.4427207603 -0.9845563181 0.9957537939 C3 -0.1201610000 2 H7_1 H 0.4168223487 -0.6941333335 1.0275009645 H 0.1201610000 0 H5_1 H 0.4629756881 -1.2605737167 0.9560216862 H 0.1201610000 0 S0_1 S 0.3667573203 -0.4323905157 1.0443788905 S2 -0.0456008000 3 C9_1 C 0.3030524401 -0.1532309950 0.9841132006 C3 -0.4854364000 2 H6_1 H 0.4686835147 -1.0667962324 1.0254021888 H 0.1201610000 0 C11_1 C 0.3318485542 -0.2136880754 1.0572400827 C3 0.0995224000 2 C0_1 C 0.2747802823 -0.0310278364 0.9442972107 C2 0.5043514000 1 C10_1 C 0.2999713847 -0.0807733935 1.0219865133 C3 -0.1193350000 2 C1_1 C 0.3391122861 -0.1883033118 1.1017296986 C4 -0.1639421000 3 N2_1 N 0.2516196195 0.0797230837 0.9116801073 N -0.4826460000 1 H8_1 H 0.2748803569 0.0685368250 1.0229207218 H 0.1201610000 0 H1_1 H 0.3165973697 -0.0140973696 1.1034643206 H 0.0677642000 0 H2_1 H 0.3327065283 -0.4097636112 1.1135502882 H 0.0677642000 0 H3_1 H 0.3725263594 -0.1190712328 1.1231894353 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_399 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8738343572 _cell_length_b 7.3817341624 _cell_length_c 41.1347696184 _cell_angle_alpha 90.7948689456 _cell_angle_beta 87.4697633377 _cell_angle_gamma 88.1448453959 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1033342837 0.3137820228 0.9117620298 S2 -0.0456008000 3 C8_0 C -0.0409019737 0.5294291678 0.9020694305 C3 0.4517458000 2 C11_0 C -0.0517739239 0.3375775954 0.9519903296 C3 0.0995224000 2 N0_0 N 0.0024144809 0.6152872538 0.8729300957 N -0.5066723000 2 C9_0 C -0.2124558506 0.6147066205 0.9292125943 C3 -0.4854364000 2 C1_0 C -0.0058312344 0.1889585355 0.9757203140 C4 -0.1639421000 3 C10_0 C -0.2123431115 0.5037598857 0.9573160473 C3 -0.1193350000 2 C2_0 C 0.1616309523 0.5625042696 0.8437849976 C3 0.4659746000 2 H0_0 H -0.0944619980 0.7479945748 0.8720374829 H 0.3325750000 0 C0_0 C -0.3734069098 0.7878289094 0.9278884396 C2 0.5043514000 1 H1_0 H -0.1203979264 0.0637520496 0.9672534590 H 0.0677642000 0 H2_0 H -0.1304241173 0.2296822704 0.9993026850 H 0.0677642000 0 H3_0 H 0.2683947396 0.1566688606 0.9793210699 H 0.0677642000 0 H8_0 H -0.3292979918 0.5475607890 0.9807313261 H 0.1201610000 0 C3_0 C 0.1761544015 0.6872966788 0.8173227910 C3 -0.3694294000 2 C7_0 C 0.3168043449 0.3885586373 0.8379036294 C3 -0.1393062000 2 N2_0 N -0.5125034160 0.9305616172 0.9262415230 N -0.4826460000 1 N1_0 N 0.0200784857 0.8660482288 0.8195891231 N 0.6580224000 2 C4_0 C 0.3400407705 0.6363889390 0.7872528831 C3 -0.0094750000 2 C6_0 C 0.4784140101 0.3414986610 0.8081426708 C3 -0.1201610000 2 H7_0 H 0.3101481032 0.2874896361 0.8568845641 H 0.1201610000 0 O0_0 O -0.1360554005 0.9196567792 0.8459237844 O1 -0.3770620000 2 O1_0 O 0.0365549570 0.9658829278 0.7954019797 O1 -0.3770620000 2 C5_0 C 0.4910951896 0.4654748251 0.7825406146 C3 -0.1201610000 2 H4_0 H 0.3448899110 0.7348758618 0.7678521472 H 0.1201610000 0 H6_0 H 0.5984769740 0.2064819000 0.8049209024 H 0.1201610000 0 H5_0 H 0.6193569096 0.4293369385 0.7591656959 H 0.1201610000 0 H5_1 H 0.0999032717 0.2066752675 0.7463261068 H 0.1201610000 0 C5_1 C 0.0861378829 0.1466764719 0.7221166215 C3 -0.1201610000 2 C4_1 C -0.0429773929 -0.0243154825 0.7185618171 C3 -0.0094750000 2 C6_1 C 0.2048407685 0.2395180606 0.6944163094 C3 -0.1201610000 2 C3_1 C -0.0534528862 -0.1065594977 0.6876325859 C3 -0.3694294000 2 H4_1 H -0.1355208069 -0.0991552649 0.7395821420 H 0.1201610000 0 C7_1 C 0.1948028893 0.1611250319 0.6637284217 C3 -0.1393062000 2 H6_1 H 0.3136540287 0.3732281565 0.6968710851 H 0.1201610000 0 N1_1 N -0.1951227050 -0.2838486004 0.6860333463 N 0.6580224000 2 C2_1 C 0.0677931311 -0.0142978266 0.6591849853 C3 0.4659746000 2 H7_1 H 0.2945227684 0.2343100212 0.6427145261 H 0.1201610000 0 O0_1 O -0.1759793164 -0.3715666671 0.6593275171 O1 -0.3770620000 2 O1_1 O -0.3376090683 -0.3473495010 0.7109501032 O1 -0.3770620000 2 N0_1 N 0.0644946954 -0.0954462671 0.6289435883 N -0.5066723000 2 C8_1 C 0.1107944759 -0.0179069642 0.5988600188 C3 0.4517458000 2 H0_1 H 0.0020113431 -0.2302553680 0.6299801929 H 0.3325750000 0 S0_1 S -0.0378649496 0.1971029163 0.5888757281 S2 -0.0456008000 3 C9_1 C 0.2506186095 -0.1107836702 0.5712875171 C3 -0.4854364000 2 C11_1 C 0.0839561526 0.1641886441 0.5480192865 C3 0.0995224000 2 C0_1 C 0.4085964514 -0.2850198652 0.5725563601 C2 0.5043514000 1 C10_1 C 0.2295543987 -0.0055283783 0.5425210903 C3 -0.1193350000 2 C1_1 C 0.0352128446 0.3107466956 0.5239164214 C4 -0.1639421000 3 N2_1 N 0.5479960921 -0.4278690851 0.5735695687 N -0.4826460000 1 H8_1 H 0.3250013878 -0.0546450539 0.5186587520 H 0.1201610000 0 H1_1 H -0.2390892194 0.3483631245 0.5216663194 H 0.0677642000 0 H2_1 H 0.1431896646 0.2653897948 0.4999393277 H 0.0677642000 0 H3_1 H 0.1637001383 0.4342121463 0.5312551558 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_400 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.3641636832 _cell_length_b 3.8755335962 _cell_length_c 15.1981733295 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.3145932914 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0819379856 -0.0610833160 -0.0579812277 S2 -0.0456008000 3 C8_0 C -0.0768616721 0.0468037905 0.0529003463 C3 0.4517458000 2 C11_0 C -0.1022341436 0.0852697571 -0.0623983479 C3 0.0995224000 2 N0_0 N -0.0620485733 -0.0089896752 0.1064580906 N -0.5066723000 2 C9_0 C -0.0905455764 0.1986975657 0.0845824616 C3 -0.4854364000 2 C1_0 C -0.1141127322 0.0645247483 -0.1466013986 C4 -0.1639421000 3 C10_0 C -0.1048322104 0.2154946275 0.0180902357 C3 -0.1193350000 2 C2_0 C -0.0475802639 -0.1614627000 0.0905156053 C3 0.4659746000 2 H0_0 H -0.0613930008 0.0621146493 0.1727236738 H 0.3325750000 0 C0_0 C -0.0898726260 0.3248687296 0.1718458573 C2 0.5043514000 1 H1_0 H -0.1164534429 -0.2033611724 -0.1684859311 H 0.0677642000 0 H2_0 H -0.1091942315 0.2006657038 -0.2006030375 H 0.0677642000 0 H3_0 H -0.1260065410 0.1814578568 -0.1368814419 H 0.0677642000 0 H8_0 H -0.1166365068 0.3219474349 0.0305442454 H 0.1201610000 0 C3_0 C -0.0342013961 -0.2094865698 0.1620576972 C3 -0.3694294000 2 C7_0 C -0.0448767153 -0.2769895416 0.0055662785 C3 -0.1393062000 2 N2_0 N -0.0890944523 0.4348822104 0.2441665113 N -0.4826460000 1 N1_0 N -0.0346929037 -0.0833717734 0.2505073446 N 0.6580224000 2 C4_0 C -0.0195655865 -0.3783780491 0.1474244913 C3 -0.0094750000 2 C6_0 C -0.0302981739 -0.4413234370 -0.0073019973 C3 -0.1201610000 2 H7_0 H -0.0541970452 -0.2336225427 -0.0521942705 H 0.1201610000 0 O0_0 O -0.0223391194 -0.1238314218 0.3084464921 O1 -0.3770620000 2 O1_0 O -0.0475827134 0.0710569274 0.2678667840 O1 -0.3770620000 2 C5_0 C -0.0175840282 -0.4979661343 0.0641212114 C3 -0.1201610000 2 H4_0 H -0.0098632979 -0.4106985059 0.2037846218 H 0.1201610000 0 H6_0 H -0.0288203100 -0.5274835946 -0.0739828668 H 0.1201610000 0 H5_0 H -0.0062965421 -0.6350541454 0.0546944589 H 0.1201610000 0 H8_1 H -0.1351016491 -0.3150022732 -0.0321137750 H 0.1201610000 0 C10_1 C -0.1470409056 -0.2144533789 -0.0200140801 C3 -0.1193350000 2 C9_1 C -0.1613592627 -0.2081900938 -0.0864197457 C3 -0.4854364000 2 C11_1 C -0.1497879659 -0.0819595209 0.0599969544 C3 0.0995224000 2 C0_1 C -0.1619279990 -0.3371559964 -0.1733665563 C2 0.5043514000 1 C8_1 C -0.1752188015 -0.0620905507 -0.0551874463 C3 0.4517458000 2 S0_1 S -0.1702573187 0.0541249283 0.0552026797 S2 -0.0456008000 3 C1_1 C -0.1379263442 -0.0518762026 0.1440485363 C4 -0.1639421000 3 N2_1 N -0.1626713432 -0.4484663468 -0.2455416189 N -0.4826460000 1 N0_1 N -0.1900712709 -0.0151408363 -0.1090943999 N -0.5066723000 2 H1_1 H -0.1258894843 -0.1626894993 0.1345799944 H 0.0677642000 0 H2_1 H -0.1359424187 0.2179602036 0.1650496245 H 0.0677642000 0 H3_1 H -0.1426482830 -0.1887810560 0.1985305762 H 0.0677642000 0 C2_1 C -0.2048034768 0.1261399828 -0.0933063110 C3 0.4659746000 2 H0_1 H -0.1904721617 -0.0807330882 -0.1755627646 H 0.3325750000 0 C3_1 C -0.2179679182 0.1810375817 -0.1656437778 C3 -0.3694294000 2 C7_1 C -0.2079416874 0.2240451215 -0.0077529486 C3 -0.1393062000 2 N1_1 N -0.2167707241 0.0804984280 -0.2553377838 N 0.6580224000 2 C4_1 C -0.2330011456 0.3337235891 -0.1508514516 C3 -0.0094750000 2 C6_1 C -0.2228659212 0.3730009690 0.0052552839 C3 -0.1201610000 2 H7_1 H -0.1987740757 0.1755275303 0.0503960479 H 0.1201610000 0 O0_1 O -0.2285287263 0.1463203617 -0.3152444252 O1 -0.3770620000 2 O1_1 O -0.2039127853 -0.0767814571 -0.2721514877 O1 -0.3770620000 2 C5_1 C -0.2354989209 0.4311671011 -0.0664818376 C3 -0.1201610000 2 H4_1 H -0.2426220034 0.3714146577 -0.2075247779 H 0.1201610000 0 H6_1 H -0.2246902806 0.4430676161 0.0725853416 H 0.1201610000 0 H5_1 H -0.2472524379 0.5477518418 -0.0565941410 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_401 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.5140705364 _cell_length_b 8.1698068194 _cell_length_c 20.8014405973 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.6372438433 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3996547789 1.2845778889 -0.0490173635 S2 -0.0456008000 3 C8_0 C 0.3844528411 1.0805342806 -0.0318399456 C3 0.4517458000 2 C11_0 C 0.4231040391 1.2416071810 -0.1263410242 C3 0.0995224000 2 N0_0 N 0.3621878857 1.0154177807 0.0241240417 N -0.5066723000 2 C9_0 C 0.3980095674 0.9825263559 -0.0847939631 C3 -0.4854364000 2 C1_0 C 0.4431614374 1.3752579873 -0.1704915014 C4 -0.1639421000 3 C10_0 C 0.4201517603 1.0764802583 -0.1377486531 C3 -0.1193350000 2 C2_0 C 0.3498431531 1.0847405935 0.0818097459 C3 0.4659746000 2 H0_0 H 0.3555167472 0.8889707149 0.0254862733 H 0.3325750000 0 C0_0 C 0.3913452425 0.8107730234 -0.0838369103 C2 0.5043514000 1 H1_0 H 0.5092558545 1.4382425451 -0.1508863513 H 0.0677642000 0 H2_0 H 0.3877229354 1.4683413022 -0.1773270059 H 0.0677642000 0 H3_0 H 0.4473681741 1.3233202519 -0.2184321748 H 0.0677642000 0 H8_0 H 0.4337588659 1.0216276975 -0.1827215613 H 0.1201610000 0 C3_0 C 0.3329677703 0.9825114981 0.1345693879 C3 -0.3694294000 2 C7_0 C 0.3524160487 1.2556187324 0.0932726667 C3 -0.1393062000 2 N2_0 N 0.3857598079 0.6679479520 -0.0813478214 N -0.4826460000 1 N1_0 N 0.3303613488 0.8076884678 0.1305500964 N 0.6580224000 2 C4_0 C 0.3186331558 1.0515332670 0.1938675749 C3 -0.0094750000 2 C6_0 C 0.3383953025 1.3208047122 0.1521369355 C3 -0.1201610000 2 H7_0 H 0.3645034769 1.3395723379 0.0551145885 H 0.1201610000 0 O0_0 O 0.3390035427 0.7372567164 0.0777513560 O1 -0.3770620000 2 O1_0 O 0.3199708595 0.7266454376 0.1797387867 O1 -0.3770620000 2 C5_0 C 0.3213652848 1.2187921253 0.2031123707 C3 -0.1201610000 2 H4_0 H 0.3048874517 0.9686715167 0.2318690651 H 0.1201610000 0 H6_0 H 0.3387196208 1.4534838187 0.1580503782 H 0.1201610000 0 H5_0 H 0.3089499253 1.2697199882 0.2491428329 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_402 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4832438062 _cell_length_b 8.4478875196 _cell_length_c 11.0738530270 _cell_angle_alpha 97.8877925814 _cell_angle_beta 73.7217242728 _cell_angle_gamma 66.9269603025 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0926134952 0.5849713181 0.2492114695 S2 -0.0456008000 3 C8_0 C 0.1365729268 0.7182043392 0.1507628571 C3 0.4517458000 2 C11_0 C -0.0330334194 0.7622055923 0.3918643931 C3 0.0995224000 2 N0_0 N 0.2384415928 0.6676293643 0.0179788403 N -0.5066723000 2 C9_0 C 0.0556024097 0.8947731431 0.2276736679 C3 -0.4854364000 2 C1_0 C -0.1123043368 0.7349518137 0.5228397646 C4 -0.1639421000 3 C10_0 C -0.0425289387 0.9172393168 0.3636262242 C3 -0.1193350000 2 C2_0 C 0.3043048239 0.5147954124 -0.0781605730 C3 0.4659746000 2 H0_0 H 0.2646585537 0.7642941375 -0.0219669461 H 0.3325750000 0 C0_0 C 0.0785465070 1.0311603985 0.1748988102 C2 0.5043514000 1 H1_0 H -0.2249874566 0.6803036011 0.5295679245 H 0.0677642000 0 H2_0 H -0.1919459343 0.8638585353 0.5982848993 H 0.0677642000 0 H3_0 H 0.0156125639 0.6447676635 0.5479700755 H 0.0677642000 0 H8_0 H -0.1179095606 1.0456342556 0.4374812324 H 0.1201610000 0 C3_0 C 0.3886068046 0.5088056166 -0.2131440050 C3 -0.3694294000 2 C7_0 C 0.2929221571 0.3591959756 -0.0523942971 C3 -0.1393062000 2 N2_0 N 0.1014892703 1.1433324336 0.1308783680 N -0.4826460000 1 N1_0 N 0.4095707865 0.6572360800 -0.2526376541 N 0.6580224000 2 C4_0 C 0.4545770467 0.3545738333 -0.3140265337 C3 -0.0094750000 2 C6_0 C 0.3613302090 0.2076968495 -0.1530479945 C3 -0.1201610000 2 H7_0 H 0.2286100711 0.3547341367 0.0474521889 H 0.1201610000 0 O0_0 O 0.3763726072 0.7916768847 -0.1668600553 O1 -0.3770620000 2 O1_0 O 0.4628994959 0.6508556189 -0.3712379802 O1 -0.3770620000 2 C5_0 C 0.4421589381 0.2046181300 -0.2846982043 C3 -0.1201610000 2 H4_0 H 0.5144598182 0.3582200472 -0.4146115852 H 0.1201610000 0 H6_0 H 0.3501898359 0.0903029166 -0.1289315176 H 0.1201610000 0 H5_0 H 0.4913510602 0.0859007737 -0.3629001393 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_403 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 82.1324003851 _cell_length_b 7.2659896119 _cell_length_c 3.9412197394 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6674337710 0.3753485103 0.6072692958 S2 -0.0456008000 3 C8_0 C -0.6724505943 0.1588677351 0.7554399707 C3 0.4517458000 2 C11_0 C -0.6473579805 0.3557739108 0.7419432577 C3 0.0995224000 2 N0_0 N -0.6871436382 0.0707086168 0.7266981382 N -0.5066723000 2 C9_0 C -0.6589252689 0.0765371577 0.9122726617 C3 -0.4854364000 2 C1_0 C -0.6354311586 0.5064515536 0.6791959650 C4 -0.1639421000 3 C10_0 C -0.6447800435 0.1904158083 0.8993373956 C3 -0.1193350000 2 C2_0 C -0.7016458399 0.1226110776 0.5848117420 C3 0.4659746000 2 H0_0 H -0.6877827088 -0.0623796775 0.8216748107 H 0.3325750000 0 C0_0 C -0.6597259458 -0.0960267702 1.0734255680 C2 0.5043514000 1 H1_0 H -0.6238576563 0.4741724148 0.8052548868 H 0.0677642000 0 H2_0 H -0.6398987968 0.6384365495 0.7768976682 H 0.0677642000 0 H3_0 H -0.6330930998 0.5250825438 0.4069216600 H 0.0677642000 0 H8_0 H -0.6331294786 0.1507810980 1.0081770333 H 0.1201610000 0 C3_0 C -0.7151577411 -0.0028808150 0.5838821865 C3 -0.3694294000 2 C7_0 C -0.7042606508 0.2970017371 0.4355044469 C3 -0.1393062000 2 N2_0 N -0.6606514058 -0.2381227742 1.2128686350 N -0.4826460000 1 N1_0 N -0.7144682817 -0.1812265424 0.7392763118 N 0.6580224000 2 C4_0 C -0.7300849394 0.0478184169 0.4366821611 C3 -0.0094750000 2 C6_0 C -0.7190734794 0.3440772966 0.2920455033 C3 -0.1201610000 2 H7_0 H -0.6945615393 0.3987739161 0.4325636398 H 0.1201610000 0 O0_0 O -0.7269101689 -0.2799161328 0.7427819746 O1 -0.3770620000 2 O1_0 O -0.7013151159 -0.2353172565 0.8754182628 O1 -0.3770620000 2 C5_0 C -0.7321410149 0.2191293567 0.2917487799 C3 -0.1201610000 2 H4_0 H -0.7399282748 -0.0520326121 0.4392872626 H 0.1201610000 0 H6_0 H -0.7204356360 0.4793446908 0.1759161876 H 0.1201610000 0 H5_0 H -0.7438340043 0.2549079270 0.1804046251 H 0.1201610000 0 H8_1 H -0.6144037499 0.2046055780 0.5080098829 H 0.1201610000 0 C10_1 C -0.6026910215 0.1658862895 0.4009720466 C3 -0.1193350000 2 C9_1 C -0.5886066502 0.2805021404 0.4167994615 C3 -0.4854364000 2 C11_1 C -0.5999814932 0.0009530413 0.2429544879 C3 0.0995224000 2 C0_1 C -0.5878692689 0.4529144590 0.5786224619 C2 0.5043514000 1 C8_1 C -0.5749847409 0.1991711355 0.2618560918 C3 0.4517458000 2 S0_1 S -0.5798361391 -0.0173570002 0.1115411716 S2 -0.0456008000 3 C1_1 C -0.6118536801 -0.1499174725 0.1774435654 C4 -0.1639421000 3 N2_1 N -0.5869014359 0.5950223043 0.7178995081 N -0.4826460000 1 N0_1 N -0.5603318636 0.2885185925 0.2378525857 N -0.5066723000 2 H1_1 H -0.6234810905 -0.1178653460 0.3015755758 H 0.0677642000 0 H2_1 H -0.6140710207 -0.1683235658 -0.0952966861 H 0.0677642000 0 H3_1 H -0.6074125807 -0.2819227078 0.2754559499 H 0.0677642000 0 C2_1 C -0.5457002150 0.2389932270 0.0989838068 C3 0.4659746000 2 H0_1 H -0.5598411782 0.4210908022 0.3359497116 H 0.3325750000 0 C3_1 C -0.5322809302 0.3657045036 0.1067423503 C3 -0.3694294000 2 C7_1 C -0.5428433389 0.0663334001 -0.0551188133 C3 -0.1393062000 2 N1_1 N -0.5332663490 0.5429247278 0.2657693108 N 0.6580224000 2 C4_1 C -0.5171813834 0.3181013819 -0.0359632793 C3 -0.0094750000 2 C6_1 C -0.5278893415 0.0225139203 -0.1959812632 C3 -0.1201610000 2 H7_1 H -0.5524716372 -0.0362308367 -0.0650180138 H 0.1201610000 0 O0_1 O -0.5465774056 0.5951866118 0.3973878641 O1 -0.3770620000 2 O1_1 O -0.5208993341 0.6426967968 0.2761074921 O1 -0.3770620000 2 C5_1 C -0.5149177988 0.1487827485 -0.1876470233 C3 -0.1201610000 2 H4_1 H -0.5073434054 0.4178834664 -0.0243336140 H 0.1201610000 0 H6_1 H -0.5263489622 -0.1114280649 -0.3165793950 H 0.1201610000 0 H5_1 H -0.5031802625 0.1151302334 -0.2998146741 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_404 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.9297641238 _cell_length_b 18.8593721592 _cell_length_c 16.1946994827 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.1608726169 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5086468203 0.4050957367 0.1037622183 S2 -0.0456008000 3 C8_0 C -0.5629442543 0.4261628273 0.0005003461 C3 0.4517458000 2 C11_0 C -0.6995240756 0.3224228951 0.0916027975 C3 0.0995224000 2 N0_0 N -0.4642125180 0.4868503648 -0.0390501163 N -0.5066723000 2 C9_0 C -0.7311159039 0.3706784249 -0.0413855146 C3 -0.4854364000 2 C1_0 C -0.7320263035 0.2730676592 0.1627083553 C4 -0.1639421000 3 C10_0 C -0.8049712055 0.3123365744 0.0114928222 C3 -0.1193350000 2 C2_0 C -0.2944409249 0.5461654953 -0.0121727673 C3 0.4659746000 2 H0_0 H -0.5209078520 0.4900099164 -0.1019093402 H 0.3325750000 0 C0_0 C -0.8218575620 0.3743532162 -0.1258557125 C2 0.5043514000 1 H1_0 H -0.8475452579 0.2991349490 0.2158525280 H 0.0677642000 0 H2_0 H -0.4820694299 0.2529247764 0.1829739273 H 0.0677642000 0 H3_0 H -0.8886910436 0.2274845711 0.1438287616 H 0.0677642000 0 H8_0 H -0.9358587443 0.2647120506 -0.0095892816 H 0.1201610000 0 C3_0 C -0.2220399348 0.6022204491 -0.0691610351 C3 -0.3694294000 2 C7_0 C -0.1825175095 0.5561852070 0.0705549620 C3 -0.1393062000 2 N2_0 N -0.8987222147 0.3786842547 -0.1959362795 N -0.4826460000 1 N1_0 N -0.3260870666 0.5998094794 -0.1545297344 N 0.6580224000 2 C4_0 C -0.0491472167 0.6636878682 -0.0425934657 C3 -0.0094750000 2 C6_0 C -0.0124794254 0.6170775282 0.0953881987 C3 -0.1201610000 2 H7_0 H -0.2308495121 0.5157335715 0.1166826041 H 0.1201610000 0 O0_0 O -0.2575680956 0.6508590061 -0.2003950257 O1 -0.3770620000 2 O1_0 O -0.4885167199 0.5464292388 -0.1818555513 O1 -0.3770620000 2 C5_0 C 0.0543204231 0.6716387069 0.0388222925 C3 -0.1201610000 2 H4_0 H 0.0003721415 0.7043373745 -0.0884742991 H 0.1201610000 0 H6_0 H 0.0671361978 0.6219356273 0.1600626717 H 0.1201610000 0 H5_0 H 0.1867165243 0.7196102099 0.0586871717 H 0.1201610000 0 H8_1 H -0.4434981231 0.2429941986 -0.1059670386 H 0.1201610000 0 C10_1 C -0.3301696739 0.1942316898 -0.1282794498 C3 -0.1193350000 2 C9_1 C -0.2404355715 0.1362021967 -0.0756901177 C3 -0.4854364000 2 C11_1 C -0.2617428039 0.1823801980 -0.2096570339 C3 0.0995224000 2 C0_1 C -0.2858381872 0.1340879085 0.0103784233 C2 0.5043514000 1 C8_1 C -0.0971695131 0.0792628070 -0.1188941172 C3 0.4517458000 2 S0_1 S -0.0851307799 0.0988045721 -0.2229526541 S2 -0.0456008000 3 C1_1 C -0.3273958183 0.2300521516 -0.2817751801 C4 -0.1639421000 3 N2_1 N -0.3195463619 0.1306249755 0.0819746086 N -0.4826460000 1 N0_1 N 0.0104859445 0.0185738377 -0.0796308889 N -0.5066723000 2 H1_1 H -0.1900797354 0.2125576014 -0.3363772158 H 0.0677642000 0 H2_1 H -0.5994222678 0.2306414904 -0.2985962119 H 0.0677642000 0 H3_1 H -0.2503855890 0.2844801712 -0.2661983290 H 0.0677642000 0 C2_1 C 0.1711526313 -0.0410231415 -0.1071317175 C3 0.4659746000 2 H0_1 H -0.0297756589 0.0156983432 -0.0164803207 H 0.3325750000 0 C3_1 C 0.2540032971 -0.0972129771 -0.0503863072 C3 -0.3694294000 2 C7_1 C 0.2634559564 -0.0511625139 -0.1902723541 C3 -0.1393062000 2 N1_1 N 0.1653822215 -0.0950587094 0.0351178855 N 0.6580224000 2 C4_1 C 0.4218273673 -0.1585902486 -0.0774670724 C3 -0.0094750000 2 C6_1 C 0.4266029686 -0.1121750395 -0.2157128609 C3 -0.1201610000 2 H7_1 H 0.2061505452 -0.0105051068 -0.2360959727 H 0.1201610000 0 O0_1 O 0.0154539168 -0.0409349597 0.0632567741 O1 -0.3770620000 2 O1_1 O 0.2349544878 -0.1469880130 0.0802446749 O1 -0.3770620000 2 C5_1 C 0.5070638199 -0.1665812898 -0.1591822822 C3 -0.1201610000 2 H4_1 H 0.4828484597 -0.1991132415 -0.0317154837 H 0.1201610000 0 H6_1 H 0.4938624279 -0.1173275697 -0.2804883799 H 0.1201610000 0 H5_1 H 0.6364097827 -0.2144611513 -0.1792563953 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_405 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.4211826435 _cell_length_b 3.9485874536 _cell_length_c 30.2452899179 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.1463463163 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3191400985 0.6727667453 0.6119517313 S2 -0.0456008000 3 C8_0 C -1.2977894245 0.5462821714 0.5517571583 C3 0.4517458000 2 C11_0 C -1.4001002250 0.5071195495 0.6357214522 C3 0.0995224000 2 N0_0 N -1.2391656029 0.6169079354 0.5092947898 N -0.5066723000 2 C9_0 C -1.3516513260 0.3711784411 0.5507263683 C3 -0.4854364000 2 C1_0 C -1.4486971193 0.5427948255 0.6898687075 C4 -0.1639421000 3 C10_0 C -1.4093921297 0.3531720646 0.5988695775 C3 -0.1193350000 2 C2_0 C -1.1820886781 0.7871460231 0.5022271160 C3 0.4659746000 2 H0_0 H -1.2379658252 0.5588345419 0.4754317306 H 0.3325750000 0 C0_0 C -1.3477522035 0.2281278425 0.5068589880 C2 0.5043514000 1 H1_0 H -1.4276479568 0.4373092493 0.7132099385 H 0.0677642000 0 H2_0 H -1.4956288010 0.4078490940 0.6983508502 H 0.0677642000 0 H3_0 H -1.4610580288 0.8096287544 0.7005168556 H 0.0677642000 0 H8_0 H -1.4556374153 0.2231577987 0.6055659801 H 0.1201610000 0 C3_0 C -1.1322153808 0.8774865450 0.4526606771 C3 -0.3694294000 2 C7_0 C -1.1688050632 0.8800273791 0.5419022599 C3 -0.1393062000 2 N2_0 N -1.3436860243 0.1053724939 0.4702657366 N -0.4826460000 1 N1_0 N -1.1379903017 0.7865951861 0.4088516697 N 0.6580224000 2 C4_0 C -1.0740267748 1.0576350100 0.4448926581 C3 -0.0094750000 2 C6_0 C -1.1109307558 1.0555595396 0.5333240186 C3 -0.1201610000 2 H7_0 H -1.2030221548 0.8044965343 0.5800696536 H 0.1201610000 0 O0_0 O -1.0939524805 0.8841392237 0.3670368587 O1 -0.3770620000 2 O1_0 O -1.1871528705 0.6056911947 0.4132204181 O1 -0.3770620000 2 C5_0 C -1.0632224606 1.1478915399 0.4846575889 C3 -0.1201610000 2 H4_0 H -1.0377217872 1.1242949704 0.4068312747 H 0.1201610000 0 H6_0 H -1.1025647933 1.1191099791 0.5650597822 H 0.1201610000 0 H5_0 H -1.0178585940 1.2874314147 0.4777818100 H 0.1201610000 0 N2_1 N -1.3427812360 0.0858355780 0.7135692476 N -0.4826460000 1 C0_1 C -1.3465617356 -0.0027434140 0.7517762066 C2 0.5043514000 1 C9_1 C -1.3495169185 -0.1073812195 0.7972088853 C3 -0.4854364000 2 C8_1 C -1.2960064702 -0.2770053839 0.7995394209 C3 0.4517458000 2 C10_1 C -1.4049196366 -0.0480571248 0.8454882901 C3 -0.1193350000 2 S0_1 S -1.3152987672 -0.3531590338 0.8610543505 S2 -0.0456008000 3 N0_1 N -1.2379863603 -0.3601578892 0.7573449397 N -0.5066723000 2 C11_1 C -1.3947230029 -0.1686474612 0.8838282618 C3 0.0995224000 2 H8_1 H -1.4501772557 0.0880809854 0.8513104284 H 0.1201610000 0 C2_1 C -1.1801750125 -0.5218293443 0.7503948361 C3 0.4659746000 2 H0_1 H -1.2348016574 -0.2840544975 0.7234476901 H 0.3325750000 0 C1_1 C -1.4414773243 -0.1477135506 0.9385272614 C4 -0.1639421000 3 C3_1 C -1.1248893884 -0.5557367181 0.7008986246 C3 -0.3694294000 2 C7_1 C -1.1711867497 -0.6610675457 0.7899199974 C3 -0.1393062000 2 H1_1 H -1.4183264325 -0.0095698993 0.9581241495 H 0.0677642000 0 H2_1 H -1.4555393711 -0.3994388904 0.9558099873 H 0.0677642000 0 H3_1 H -1.4876167691 -0.0144371675 0.9444645634 H 0.0677642000 0 N1_1 N -1.1265592761 -0.4238575512 0.6572617360 N 0.6580224000 2 C4_1 C -1.0647882338 -0.7151881062 0.6931591604 C3 -0.0094750000 2 C6_1 C -1.1118891519 -0.8223465097 0.7813223647 C3 -0.1201610000 2 H7_1 H -1.2113912565 -0.6453259916 0.8282018804 H 0.1201610000 0 O0_1 O -1.1792324324 -0.2748929341 0.6617518950 O1 -0.3770620000 2 O1_1 O -1.0759032682 -0.4561698125 0.6155794988 O1 -0.3770620000 2 C5_1 C -1.0578942866 -0.8481634764 0.7327343348 C3 -0.1201610000 2 H4_1 H -1.0238145155 -0.7302546560 0.6552028492 H 0.1201610000 0 H6_1 H -1.1079203920 -0.9305213210 0.8129999042 H 0.1201610000 0 H5_1 H -1.0110377724 -0.9724350413 0.7258899638 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_406 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.7516352198 _cell_length_b 3.8974827699 _cell_length_c 15.0756117589 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.8487136009 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0817978128 -0.0731612758 -0.4745741740 S2 -0.0456008000 3 C8_0 C -0.0768161358 0.0416243441 -0.3686370590 C3 0.4517458000 2 C11_0 C -0.1020239848 0.0755361646 -0.4584823024 C3 0.0995224000 2 N0_0 N -0.0620814217 -0.0116668872 -0.3298343464 N -0.5066723000 2 C9_0 C -0.0904827293 0.1971281526 -0.3231003002 C3 -0.4854364000 2 C1_0 C -0.1138427593 0.0510089253 -0.5307320091 C4 -0.1639421000 3 C10_0 C -0.1046942352 0.2113943447 -0.3752521709 C3 -0.1193350000 2 C2_0 C -0.0475759264 -0.1639998031 -0.3605084455 C3 0.4659746000 2 H0_0 H -0.0615138370 0.0628295218 -0.2639770265 H 0.3325750000 0 C0_0 C -0.0897222155 0.3304488177 -0.2366846337 C2 0.5043514000 1 H1_0 H -0.1255364446 0.1783519536 -0.5097017367 H 0.0677642000 0 H2_0 H -0.1165733191 -0.2165988529 -0.5475019618 H 0.0677642000 0 H3_0 H -0.1087119550 0.1752256051 -0.5915990710 H 0.0677642000 0 H8_0 H -0.1164337157 0.3244389568 -0.3516968090 H 0.1201610000 0 C3_0 C -0.0342611105 -0.2068629486 -0.3022518727 C3 -0.3694294000 2 C7_0 C -0.0447775646 -0.2839380129 -0.4485323132 C3 -0.1393062000 2 N2_0 N -0.0887625977 0.4461619759 -0.1653884408 N -0.4826460000 1 N1_0 N -0.0347996988 -0.0740195455 -0.2133087234 N 0.6580224000 2 C4_0 C -0.0196197906 -0.3762723593 -0.3315692657 C3 -0.0094750000 2 C6_0 C -0.0301924215 -0.4483083382 -0.4760564136 C3 -0.1201610000 2 H7_0 H -0.0540184689 -0.2437558781 -0.4972679617 H 0.1201610000 0 O0_0 O -0.0477779008 0.0779511491 -0.1826010389 O1 -0.3770620000 2 O1_0 O -0.0223958808 -0.1059741258 -0.1682139527 O1 -0.3770620000 2 C5_0 C -0.0175574832 -0.5010467759 -0.4170989269 C3 -0.1201610000 2 H4_0 H -0.0099987554 -0.4048900517 -0.2846554277 H 0.1201610000 0 H6_0 H -0.0286436504 -0.5376560763 -0.5445091814 H 0.1201610000 0 H5_0 H -0.0062720685 -0.6386602843 -0.4378322733 H 0.1201610000 0 H8_1 H -0.1346016907 -0.1782400416 -0.3825094982 H 0.1201610000 0 C10_1 C -0.1464228678 -0.2893589802 -0.3595615069 C3 -0.1193350000 2 C9_1 C -0.1605864755 -0.2980351805 -0.4121068265 C3 -0.4854364000 2 C11_1 C -0.1492473934 -0.4280325059 -0.2767356182 C3 0.0995224000 2 C0_1 C -0.1612467202 -0.1619479231 -0.4982891287 C2 0.5043514000 1 C8_1 C -0.1743769512 -0.4519554774 -0.3673247571 C3 0.4517458000 2 S0_1 S -0.1695703918 -0.5724497725 -0.2615202260 S2 -0.0456008000 3 C1_1 C -0.1374909853 -0.4588987755 -0.2043523962 C4 -0.1639421000 3 N2_1 N -0.1622029956 -0.0447375860 -0.5694229412 N -0.4826460000 1 N0_1 N -0.1890536319 -0.5004100699 -0.4070557603 N -0.5066723000 2 H1_1 H -0.1257320384 -0.3327516516 -0.2247310512 H 0.0677642000 0 H2_1 H -0.1348936715 -0.7279733096 -0.1884953931 H 0.0677642000 0 H3_1 H -0.1426020628 -0.3369797543 -0.1431347740 H 0.0677642000 0 C2_1 C -0.2037563177 -0.6468903363 -0.3774200705 C3 0.4659746000 2 H0_1 H -0.1893677978 -0.4267944420 -0.4731206359 H 0.3325750000 0 C3_1 C -0.2168575884 -0.6890334044 -0.4371472054 C3 -0.3694294000 2 C7_1 C -0.2069492848 -0.7613279783 -0.2891991614 C3 -0.1393062000 2 N1_1 N -0.2157438405 -0.5642114075 -0.5268196287 N 0.6580224000 2 C4_1 C -0.2318128110 -0.8488336080 -0.4086476325 C3 -0.0094750000 2 C6_1 C -0.2218285573 -0.9157323424 -0.2623992027 C3 -0.1201610000 2 H7_1 H -0.1978290592 -0.7227384416 -0.2397065218 H 0.1201610000 0 O0_1 O -0.2026617476 -0.4123239949 -0.5560405188 O1 -0.3770620000 2 O1_1 O -0.2277828821 -0.6026691121 -0.5742727400 O1 -0.3770620000 2 C5_1 C -0.2343472893 -0.9636432126 -0.3223367692 C3 -0.1201610000 2 H4_1 H -0.2413767756 -0.8784272216 -0.4559895026 H 0.1201610000 0 H6_1 H -0.2237125536 -0.9995101961 -0.1936185356 H 0.1201610000 0 H5_1 H -0.2459947181 -1.0877667528 -0.3015555793 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_407 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.8480418532 _cell_length_b 17.0229356663 _cell_length_c 16.4473340810 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.1585223270 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.9273818605 -0.4332101345 -0.5884629350 S2 -0.0456008000 3 C8_0 C 1.8624886236 -0.3595262079 -0.6424062842 C3 0.4517458000 2 C11_0 C 1.8597793418 -0.5074177091 -0.6420754903 C3 0.0995224000 2 N0_0 N 1.8778426208 -0.2799378388 -0.6352452039 N -0.5066723000 2 C9_0 C 1.7899845753 -0.3925333886 -0.6998037722 C3 -0.4854364000 2 C1_0 C 1.8931477915 -0.5913989684 -0.6282266991 C4 -0.1639421000 3 C10_0 C 1.7884553926 -0.4763019903 -0.6982976731 C3 -0.1193350000 2 C2_0 C 1.9318751278 -0.2346440776 -0.5809687770 C3 0.4659746000 2 H0_0 H 1.8361449243 -0.2452796762 -0.6760979114 H 0.3325750000 0 C0_0 C 1.7344827275 -0.3449215899 -0.7552218930 C2 0.5043514000 1 H1_0 H 1.8488752623 -0.6080286466 -0.5609356599 H 0.0677642000 0 H2_0 H 2.0206975385 -0.6039020754 -0.6502326054 H 0.0677642000 0 H3_0 H 1.8349939912 -0.6292296941 -0.6641321846 H 0.0677642000 0 H8_0 H 1.7387358899 -0.5115120073 -0.7394845084 H 0.1201610000 0 C3_0 C 1.9284474250 -0.1506210846 -0.5867093775 C3 -0.3694294000 2 C7_0 C 1.9906341578 -0.2661270830 -0.5165959940 C3 -0.1393062000 2 N2_0 N 1.6954044832 -0.3022049523 -0.8011916364 N -0.4826460000 1 N1_0 N 1.8663881143 -0.1101587459 -0.6462224532 N 0.6580224000 2 C4_0 C 1.9837108823 -0.1033152427 -0.5313387547 C3 -0.0094750000 2 C6_0 C 2.0425916118 -0.2184318950 -0.4620588165 C3 -0.1201610000 2 H7_0 H 1.9950421404 -0.3294647506 -0.5094355121 H 0.1201610000 0 O0_0 O 1.8155085735 -0.1494989361 -0.6986429561 O1 -0.3770620000 2 O1_0 O 1.8610056278 -0.0368455137 -0.6453752424 O1 -0.3770620000 2 C5_0 C 2.0402524366 -0.1361438823 -0.4692776808 C3 -0.1201610000 2 H4_0 H 1.9792202531 -0.0402879945 -0.5400900668 H 0.1201610000 0 H6_0 H 2.0862022791 -0.2441867532 -0.4125176690 H 0.1201610000 0 H5_0 H 2.0815473716 -0.0991907472 -0.4259747496 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_408 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 39.0048932321 _cell_length_b 3.9221958208 _cell_length_c 15.3974357357 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9810428174 0.4848444627 0.9555092675 S2 -0.0456008000 3 C8_0 C 0.9896255421 0.5957162431 1.0619540438 C3 0.4517458000 2 C11_0 C 0.9404655328 0.3301880034 0.9806431153 C3 0.0995224000 2 N0_0 N 1.0185101766 0.7540178966 1.0930807974 N -0.5066723000 2 C9_0 C 0.9617308455 0.5099509872 1.1152444449 C3 -0.4854364000 2 C1_0 C 0.9177541834 0.1959581628 0.9109235618 C4 -0.1639421000 3 C10_0 C 0.9341966458 0.3587492079 1.0677063893 C3 -0.1193350000 2 C2_0 C 1.0487719526 0.8414299673 1.0537566597 C3 0.4659746000 2 H0_0 H 1.0179834520 0.8319419848 1.1574251620 H 0.3325750000 0 C0_0 C 0.9605157664 0.5807682784 1.2048981472 C2 0.5043514000 1 H1_0 H 0.9305353840 -0.0018079939 0.8722364621 H 0.0677642000 0 H2_0 H 0.9101660367 0.3982824466 0.8653941785 H 0.0677642000 0 H3_0 H 0.8945949929 0.0864962927 0.9399631739 H 0.0677642000 0 H8_0 H 0.9104535839 0.2753412919 1.0979618659 H 0.1201610000 0 C3_0 C 1.0749375719 1.0159476186 1.1020103075 C3 -0.3694294000 2 C7_0 C 1.0562654872 0.7665589715 0.9660307648 C3 -0.1393062000 2 N2_0 N 0.9588945185 0.6444641680 1.2791403639 N -0.4826460000 1 N1_0 N 1.0700051900 1.1319951048 1.1894188424 N 0.6580224000 2 C4_0 C 1.1067788529 1.0911637482 1.0639404029 C3 -0.0094750000 2 C6_0 C 1.0875153506 0.8503879254 0.9295281460 C3 -0.1201610000 2 H7_0 H 1.0378102474 0.6362761043 0.9248449545 H 0.1201610000 0 O0_0 O 1.0931915772 1.2997264299 1.2255138233 O1 -0.3770620000 2 O1_0 O 1.0420040469 1.0679362909 1.2278568210 O1 -0.3770620000 2 C5_0 C 1.1133875936 1.0094912154 0.9783749858 C3 -0.1201610000 2 H4_0 H 1.1256641534 1.2191407693 1.1042865174 H 0.1201610000 0 H6_0 H 1.0915373326 0.7886716517 0.8613183680 H 0.1201610000 0 H5_0 H 1.1381876419 1.0709296973 0.9498145912 H 0.1201610000 0 H4_1 H 0.8746015035 0.7824572846 1.1184604196 H 0.1201610000 0 C4_1 C 0.8557274554 0.6537216059 1.1587161805 C3 -0.0094750000 2 C3_1 C 0.8247825831 0.5567811766 1.1190468706 C3 -0.3694294000 2 C5_1 C 0.8615860338 0.5886337935 1.2455528694 C3 -0.1201610000 2 N1_1 N 0.8210855836 0.6422165645 1.0289164442 N 0.6580224000 2 C2_1 C 0.7984293241 0.3871244947 1.1678398743 C3 0.4659746000 2 C6_1 C 0.8359073635 0.4252217038 1.2941062155 C3 -0.1201610000 2 H5_1 H 0.8856958383 0.6655895228 1.2754090324 H 0.1201610000 0 O0_1 O 0.8447488890 0.7971541639 0.9913375758 O1 -0.3770620000 2 O1_1 O 0.7938089774 0.5610904063 0.9891514509 O1 -0.3770620000 2 N0_1 N 0.7685775921 0.2922016652 1.1277920885 N -0.5066723000 2 C7_1 C 0.8052519019 0.3270468068 1.2566542458 C3 -0.1393062000 2 H6_1 H 0.8395356189 0.3746746749 1.3630099308 H 0.1201610000 0 C8_1 C 0.7392758900 0.1404353885 1.1584452847 C3 0.4517458000 2 H0_1 H 0.7686220653 0.3616845483 1.0627139735 H 0.3325750000 0 H7_1 H 0.7865928541 0.1995386379 1.2978174991 H 0.1201610000 0 S0_1 S 0.7311939962 -0.0001170142 1.2628261644 S2 -0.0456008000 3 C9_1 C 0.7106305249 0.0819735297 1.1052867149 C3 -0.4854364000 2 C11_1 C 0.6899766559 -0.1355147632 1.2368370423 C3 0.0995224000 2 C0_1 C 0.7089012065 0.1992364341 1.0188727960 C2 0.5043514000 1 C10_1 C 0.6831136299 -0.0777940295 1.1509514457 C3 -0.1193350000 2 C1_1 C 0.6672177133 -0.2800570361 1.3052233373 C4 -0.1639421000 3 N2_1 N 0.7074553361 0.3117861956 0.9484394249 N -0.4826460000 1 H8_1 H 0.6590249459 -0.1491147401 1.1203717506 H 0.1201610000 0 H1_1 H 0.6455315792 -0.4128670938 1.2749256325 H 0.0677642000 0 H2_1 H 0.6806534629 -0.4604909200 1.3476935305 H 0.0677642000 0 H3_1 H 0.6569251760 -0.0774849120 1.3472297301 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_409 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 8.2815146071 _cell_length_b 16.3122838291 _cell_length_c 8.9188726483 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.5377532620 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4399564170 0.3510395938 0.7289355668 S2 -0.0456008000 3 C8_0 C -0.6269307638 0.3144443705 0.7652937768 C3 0.4517458000 2 C11_0 C -0.3986880054 0.2646594378 0.6264507760 C3 0.0995224000 2 N0_0 N -0.7399504652 0.3559703251 0.8372815003 N -0.5066723000 2 C9_0 C -0.6546428909 0.2365349804 0.7004583131 C3 -0.4854364000 2 C1_0 C -0.2441423721 0.2596131995 0.5554866193 C4 -0.1639421000 3 C10_0 C -0.5236527513 0.2093234594 0.6215645466 C3 -0.1193350000 2 C2_0 C -0.7243239706 0.4220133312 0.9325217358 C3 0.4659746000 2 H0_0 H -0.8602422744 0.3384813261 0.8137576245 H 0.3325750000 0 C0_0 C -0.7949910404 0.1900456144 0.7165602657 C2 0.5043514000 1 H1_0 H -0.2675002173 0.2708763301 0.4333990377 H 0.0677642000 0 H2_0 H -0.1883832711 0.1988544562 0.5727952034 H 0.0677642000 0 H3_0 H -0.1554558872 0.3049107827 0.6039248190 H 0.0677642000 0 H8_0 H -0.5253840302 0.1505852937 0.5635415272 H 0.1201610000 0 C3_0 C -0.8658108446 0.4615257635 0.9778034602 C3 -0.3694294000 2 C7_0 C -0.5716820815 0.4534127439 0.9930019819 C3 -0.1393062000 2 N2_0 N -0.9111240424 0.1514185776 0.7325843862 N -0.4826460000 1 N1_0 N -1.0277821686 0.4368054561 0.9229355527 N 0.6580224000 2 C4_0 C -0.8511066435 0.5285115173 1.0776189386 C3 -0.0094750000 2 C6_0 C -0.5599877816 0.5194252743 1.0910415501 C3 -0.1201610000 2 H7_0 H -0.4607893315 0.4232115722 0.9680708044 H 0.1201610000 0 O0_0 O -1.0482445188 0.3763572107 0.8329277508 O1 -0.3770620000 2 O1_0 O -1.1459411772 0.4751599893 0.9630130058 O1 -0.3770620000 2 C5_0 C -0.6999236922 0.5580530838 1.1331650761 C3 -0.1201610000 2 H4_0 H -0.9610953915 0.5557864857 1.1118864825 H 0.1201610000 0 H6_0 H -0.4395587501 0.5399837012 1.1382279510 H 0.1201610000 0 H5_0 H -0.6899269992 0.6100999948 1.2100565709 H 0.1201610000 0 H6_1 H -0.5573817104 0.5290623345 0.6003630989 H 0.1201610000 0 C6_1 C -0.6894726973 0.5235535225 0.5825396219 C3 -0.1201610000 2 C5_1 C -0.7885472851 0.5742808595 0.6608820666 C3 -0.1201610000 2 C7_1 C -0.7568477833 0.4658327572 0.4800357445 C3 -0.1393062000 2 C4_1 C -0.9552998140 0.5672237067 0.6323914039 C3 -0.0094750000 2 H5_1 H -0.7349704898 0.6191563623 0.7423007716 H 0.1201610000 0 C2_1 C -0.9268709971 0.4556044198 0.4500950569 C3 0.4659746000 2 H7_1 H -0.6755346958 0.4291572760 0.4197956894 H 0.1201610000 0 C3_1 C -1.0260482498 0.5092635799 0.5285015855 C3 -0.3694294000 2 H4_1 H -1.0362062621 0.6061982314 0.6887666516 H 0.1201610000 0 N0_1 N -0.9977184244 0.3986498519 0.3509272658 N -0.5066723000 2 N1_1 N -1.2001678473 0.5079717174 0.5048595584 N 0.6580224000 2 C8_1 C -0.9344668543 0.3355803743 0.2743584478 C3 0.4517458000 2 H0_1 H -1.1233182788 0.4046761518 0.3379715278 H 0.3325750000 0 O0_1 O -1.2718393642 0.4586527300 0.4099570194 O1 -0.3770620000 2 O1_1 O -1.2785910972 0.5559760370 0.5778458681 O1 -0.3770620000 2 S0_1 S -0.7341386280 0.3039280628 0.2868108162 S2 -0.0456008000 3 C9_1 C -1.0317129859 0.2847161053 0.1738764118 C3 -0.4854364000 2 C11_1 C -0.7784546631 0.2234600533 0.1603322980 C3 0.0995224000 2 C0_1 C -1.2015972178 0.2932858342 0.1460434941 C2 0.5043514000 1 C10_1 C -0.9407188314 0.2220755433 0.1097390886 C3 -0.1193350000 2 C1_1 C -0.6487233812 0.1668762950 0.1204388818 C4 -0.1639421000 3 N2_1 N -1.3433921970 0.2998442709 0.1274655082 N -0.4826460000 1 H8_1 H -0.9951082059 0.1777552339 0.0280002319 H 0.1201610000 0 H1_1 H -0.7053539956 0.1166055143 0.0518677418 H 0.0677642000 0 H2_1 H -0.5816159669 0.1397669734 0.2217133546 H 0.0677642000 0 H3_1 H -0.5601318360 0.1985636687 0.0581680550 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_410 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.6813215596 _cell_length_b 3.9357505384 _cell_length_c 40.9715943426 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.6512313288 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8345694583 0.9006065151 0.5734155493 S2 -0.0456008000 3 C8_0 C -0.9418246775 1.0377052897 0.5842070724 C3 0.4517458000 2 C11_0 C -0.8480702952 1.0369940634 0.5333348879 C3 0.0995224000 2 N0_0 N -0.9820383536 1.0054569718 0.6140882032 N -0.5066723000 2 C9_0 C -0.9858125818 1.1919936550 0.5574127298 C3 -0.4854364000 2 C1_0 C -0.7746131024 0.9856379444 0.5090647606 C4 -0.1639421000 3 C10_0 C -0.9312227465 1.1874141521 0.5287865151 C3 -0.1193350000 2 C2_0 C -0.9519808305 0.8701328078 0.6430631107 C3 0.4659746000 2 H0_0 H -1.0477130915 1.1003178239 0.6161657630 H 0.3325750000 0 C0_0 C -1.0722672698 1.3458087305 0.5593817826 C2 0.5043514000 1 H1_0 H -0.7095250066 1.0865587733 0.5183001944 H 0.0677642000 0 H2_0 H -0.7931853559 1.1163359358 0.4862855100 H 0.0677642000 0 H3_0 H -0.7643120896 0.7156221627 0.5034739549 H 0.0677642000 0 H8_0 H -0.9531862391 1.2920104166 0.5054583635 H 0.1201610000 0 C3_0 C -1.0086315761 0.8883361341 0.6713730518 C3 -0.3694294000 2 C7_0 C -0.8660610661 0.7119790837 0.6471860390 C3 -0.1393062000 2 N2_0 N -1.1431217069 1.4813670562 0.5612679352 N -0.4826460000 1 N1_0 N -1.0950095632 1.0567682718 0.6711886332 N 0.6580224000 2 C4_0 C -0.9792441788 0.7499202445 0.7013362368 C3 -0.0094750000 2 C6_0 C -0.8387081544 0.5755476963 0.6768480187 C3 -0.1201610000 2 H7_0 H -0.8193380115 0.6945048389 0.6268478009 H 0.1201610000 0 O0_0 O -1.1360522859 1.0963026713 0.6974699128 O1 -0.3770620000 2 O1_0 O -1.1279979431 1.1680068018 0.6445046080 O1 -0.3770620000 2 C5_0 C -0.8955974473 0.5925717592 0.7041891969 C3 -0.1201610000 2 H4_0 H -1.0248788581 0.7699709912 0.7219570200 H 0.1201610000 0 H6_0 H -0.7722293868 0.4530556210 0.6786385645 H 0.1201610000 0 H5_0 H -0.8741148306 0.4837429457 0.7274423580 H 0.1201610000 0 O1_1 O -0.6318493791 0.6102871722 0.6069914234 O1 -0.3770620000 2 N1_1 N -0.6007993260 0.4802814777 0.5810801265 N 0.6580224000 2 O0_1 O -0.6451486711 0.4901414494 0.5549081925 O1 -0.3770620000 2 C3_1 C -0.5125028483 0.3248378801 0.5815887977 C3 -0.3694294000 2 C2_1 C -0.4520356416 0.3448050341 0.6093082548 C3 0.4659746000 2 C4_1 C -0.4855308412 0.1601263987 0.5528240606 C3 -0.0094750000 2 N0_1 N -0.4803911795 0.5016926689 0.6372391769 N -0.5066723000 2 C7_1 C -0.3644794335 0.2001678483 0.6057277820 C3 -0.1393062000 2 C5_1 C -0.4004271728 0.0136185756 0.5506296782 C3 -0.1201610000 2 H4_1 H -0.5343278243 0.1507467406 0.5326808496 H 0.1201610000 0 C8_1 C -0.4379757549 0.5601639728 0.6666471136 C3 0.4517458000 2 H0_1 H -0.5475137070 0.5827167757 0.6349481610 H 0.3325750000 0 C6_1 C -0.3394813533 0.0372329442 0.5772581593 C3 -0.1201610000 2 H7_1 H -0.3146290206 0.2148379412 0.6255136739 H 0.1201610000 0 H5_1 H -0.3808148855 -0.1204998490 0.5285827237 H 0.1201610000 0 S0_1 S -0.3293324907 0.4391246223 0.6781305969 S2 -0.0456008000 3 C9_1 C -0.4810833698 0.7287775689 0.6924694346 C3 -0.4854364000 2 H6_1 H -0.2717706814 -0.0748596078 0.5756784386 H 0.1201610000 0 C11_1 C -0.3412322892 0.5990928940 0.7173673998 C3 0.0995224000 2 C0_1 C -0.5680769444 0.8759518368 0.6888897893 C2 0.5043514000 1 C10_1 C -0.4249773631 0.7458409805 0.7211609175 C3 -0.1193350000 2 C1_1 C -0.2653774863 0.5648685301 0.7415624935 C4 -0.1639421000 3 N2_1 N -0.6392136728 1.0049002577 0.6846825322 N -0.4826460000 1 H8_1 H -0.4462145362 0.8678271900 0.7436568059 H 0.1201610000 0 H1_1 H -0.2515558423 0.2973259474 0.7473274452 H 0.0677642000 0 H2_1 H -0.2837321122 0.6914752773 0.7643848138 H 0.0677642000 0 H3_1 H -0.2020355213 0.6739196621 0.7321271518 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_411 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 3.8733580887 _cell_length_b 7.3778817025 _cell_length_c 20.8415223728 _cell_angle_alpha 99.3979181557 _cell_angle_beta 92.7997784775 _cell_angle_gamma 88.2025954876 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9785132623 0.9103742370 0.6708163515 S2 -0.0456008000 3 C8_0 C 0.8299375828 1.1353942886 0.6909215955 C3 0.4517458000 2 C11_0 C 0.8544748208 0.9023186449 0.5891967138 C3 0.0995224000 2 N0_0 N 0.8777848334 1.2430931627 0.7510905098 N -0.5066723000 2 C9_0 C 0.6883263241 1.2006114897 0.6358983263 C3 -0.4854364000 2 C1_0 C 0.9025161962 0.7317193542 0.5408865979 C4 -0.1639421000 3 C10_0 C 0.7080968447 1.0665061165 0.5783461799 C3 -0.1193350000 2 C2_0 C 0.8761122483 1.1918863037 0.8115975893 C3 0.4659746000 2 H0_0 H 0.9407830419 1.3789573493 0.7531160973 H 0.3325750000 0 C0_0 C 0.5301118787 1.3760879082 0.6384675909 C2 0.5043514000 1 H1_0 H 0.7738948257 0.6154918563 0.5555501329 H 0.0677642000 0 H2_0 H 1.1767244873 0.6918341213 0.5362324777 H 0.0677642000 0 H3_0 H 0.7942375733 0.7534028786 0.4929873881 H 0.0677642000 0 H8_0 H 0.6111696754 1.0917119894 0.5307092721 H 0.1201610000 0 C3_0 C 0.9990521899 1.3123356399 0.8684553749 C3 -0.3694294000 2 C7_0 C 0.7492045711 1.0208336400 0.8207203128 C3 -0.1393062000 2 N2_0 N 0.3903982403 1.5198525448 0.6404318925 N -0.4826460000 1 N1_0 N 1.1409956732 1.4880140392 0.8652166912 N 0.6580224000 2 C4_0 C 0.9900634983 1.2606491479 0.9303050984 C3 -0.0094750000 2 C6_0 C 0.7407498872 0.9727750876 0.8820865630 C3 -0.1201610000 2 H7_0 H 0.6482596685 0.9268254275 0.7787280128 H 0.1201610000 0 O0_0 O 1.1216701332 1.5490914122 0.8118186536 O1 -0.3770620000 2 O1_0 O 1.2840108250 1.5764045975 0.9150116257 O1 -0.3770620000 2 C5_0 C 0.8609285632 1.0930945149 0.9374429944 C3 -0.1201610000 2 H4_0 H 1.0837749589 1.3563406843 0.9723164489 H 0.1201610000 0 H6_0 H 0.6319596633 0.8414184164 0.8870363748 H 0.1201610000 0 H5_0 H 0.8482578458 1.0570047572 0.9858545370 H 0.1201610000 0 H8_1 H 1.2666328259 0.9515955942 0.4549865962 H 0.1201610000 0 C10_1 C 1.1513046699 0.9719365094 0.4080277024 C3 -0.1193350000 2 C9_1 C 1.1531353655 0.8328332839 0.3518167794 C3 -0.4854364000 2 C11_1 C 0.9912174669 1.1327589381 0.3971975121 C3 0.0995224000 2 C0_1 C 1.3142318891 0.6584661122 0.3492951690 C2 0.5043514000 1 C8_1 C 0.9829035960 0.8907815122 0.2973759250 C3 0.4517458000 2 S0_1 S 0.8380292768 1.1160990293 0.3166131117 S2 -0.0456008000 3 C1_1 C 0.9441205928 1.3052619660 0.4445760139 C4 -0.1639421000 3 N2_1 N 1.4533944490 0.5141070812 0.3460608359 N -0.4826460000 1 N0_1 N 0.9412217901 0.7756594026 0.2390799144 N -0.5066723000 2 H1_1 H 0.6695999084 1.3410494081 0.4514434992 H 0.0677642000 0 H2_1 H 1.0593725537 1.4220814318 0.4277226104 H 0.0677642000 0 H3_1 H 1.0672132808 1.2884352506 0.4918919011 H 0.0677642000 0 C2_1 C 0.7827905042 0.7990069027 0.1806715323 C3 0.4659746000 2 H0_1 H 1.0385303130 0.6421267563 0.2373722319 H 0.3325750000 0 C3_1 C 0.7693936274 0.6475694583 0.1277862356 C3 -0.3694294000 2 C7_1 C 0.6274195470 0.9668926918 0.1687795943 C3 -0.1393062000 2 N1_1 N 0.9258318503 0.4711520057 0.1324657445 N 0.6580224000 2 C4_1 C 0.6063039744 0.6680285600 0.0675478578 C3 -0.0094750000 2 C6_1 C 0.4665877331 0.9838340736 0.1091463215 C3 -0.1201610000 2 H7_1 H 0.6332979765 1.0870939373 0.2067137181 H 0.1201610000 0 O0_1 O 1.0817426606 0.4442988899 0.1852160174 O1 -0.3770620000 2 O1_1 O 0.9098362650 0.3468388462 0.0841300408 O1 -0.3770620000 2 C5_1 C 0.4549851311 0.8340745403 0.0579909485 C3 -0.1201610000 2 H4_1 H 0.6022817598 0.5500160590 0.0287717911 H 0.1201610000 0 H6_1 H 0.3463369376 1.1155018639 0.1025905524 H 0.1201610000 0 H5_1 H 0.3273883689 0.8465623434 0.0111643336 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_412 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8840557425 _cell_length_b 8.1111624901 _cell_length_c 11.1599029507 _cell_angle_alpha 93.8535982886 _cell_angle_beta 78.3671593595 _cell_angle_gamma 61.5246633478 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0877832960 0.7392453775 0.6129300805 S2 -0.0456008000 3 C8_0 C 0.0870945891 0.5434222716 0.6643795608 C3 0.4517458000 2 C11_0 C 0.2501079016 0.6061434672 0.4683067612 C3 0.0995224000 2 N0_0 N -0.0252012255 0.5433397682 0.7757310843 N -0.5066723000 2 C9_0 C 0.2118214985 0.3792919404 0.5713808052 C3 -0.4854364000 2 C1_0 C 0.3113442372 0.7009428515 0.3725665902 C4 -0.1639421000 3 C10_0 C 0.3030660850 0.4180524421 0.4610114282 C3 -0.1193350000 2 C2_0 C -0.1292289393 0.6780201572 0.8832636828 C3 0.4659746000 2 H0_0 H -0.0357795704 0.4219316893 0.7838919122 H 0.3325750000 0 C0_0 C 0.2409924272 0.1977027072 0.5875075180 C2 0.5043514000 1 H1_0 H 0.3637900421 0.7905081793 0.4117595769 H 0.0677642000 0 H2_0 H 0.1859507232 0.7934030955 0.3355265460 H 0.0677642000 0 H3_0 H 0.4315253404 0.5922067283 0.2943802514 H 0.0677642000 0 H8_0 H 0.4085273419 0.3069720266 0.3807247625 H 0.1201610000 0 C3_0 C -0.2419214039 0.6444736386 0.9870634672 C3 -0.3694294000 2 C7_0 C -0.1292728560 0.8522705301 0.9000258004 C3 -0.1393062000 2 N2_0 N 0.2637168519 0.0477682228 0.6029258745 N -0.4826460000 1 N1_0 N -0.2499283857 0.4712248474 0.9850218412 N 0.6580224000 2 C4_0 C -0.3477797657 0.7811349212 1.0981093139 C3 -0.0094750000 2 C6_0 C -0.2343540600 0.9846589539 1.0103342103 C3 -0.1201610000 2 H7_0 H -0.0414075229 0.8831518812 0.8263461304 H 0.1201610000 0 O0_0 O -0.1569866049 0.3425277931 0.8876732396 O1 -0.3770620000 2 O1_0 O -0.3459644813 0.4489275227 1.0797607993 O1 -0.3770620000 2 C5_0 C -0.3450154318 0.9501326849 1.1102391229 C3 -0.1201610000 2 H4_0 H -0.4307270638 0.7483008145 1.1734875075 H 0.1201610000 0 H6_0 H -0.2303498230 1.1173144409 1.0184892059 H 0.1201610000 0 H5_0 H -0.4250076313 1.0534144340 1.1972774871 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_413 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 49.4208153713 _cell_length_b 3.9305467442 _cell_length_c 39.7083132334 _cell_angle_alpha 90.0000000000 _cell_angle_beta 142.1895246001 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2066857149 0.4875949712 0.1872284123 S2 -0.0456008000 3 C8_0 C -0.1534015434 0.3407052584 0.2339764843 C3 0.4517458000 2 C11_0 C -0.1974751861 0.5905740042 0.2382913018 C3 0.0995224000 2 N0_0 N -0.1354177240 0.2046563893 0.2229069140 N -0.5066723000 2 C9_0 C -0.1293456660 0.3737686804 0.2876694899 C3 -0.4854364000 2 C1_0 C -0.2335667548 0.7362936731 0.2237995060 C4 -0.1639421000 3 C10_0 C -0.1551008005 0.5134889291 0.2890885444 C3 -0.1193350000 2 C2_0 C -0.1533640918 0.1307498413 0.1744576982 C3 0.4659746000 2 H0_0 H -0.1029178875 0.1227437370 0.2564016658 H 0.3325750000 0 C0_0 C -0.0848595870 0.2738462555 0.3344908928 C2 0.5043514000 1 H1_0 H -0.2571572662 0.5384539329 0.2083197057 H 0.0677642000 0 H2_0 H -0.2524443938 0.9324231284 0.1918596014 H 0.0677642000 0 H3_0 H -0.2193500835 0.8492044290 0.2605703397 H 0.0677642000 0 H8_0 H -0.1426045858 0.5508443499 0.3267780922 H 0.1201610000 0 C3_0 C -0.1274554385 -0.0418618164 0.1749065649 C3 -0.3694294000 2 C7_0 C -0.1971412228 0.2150195594 0.1223801241 C3 -0.1393062000 2 N2_0 N -0.0478855618 0.1898351321 0.3733412243 N -0.4826460000 1 N1_0 N -0.0834513168 -0.1618566471 0.2244419643 N 0.6580224000 2 C4_0 C -0.1449776676 -0.1120907483 0.1256887612 C3 -0.0094750000 2 C6_0 C -0.2138075460 0.1381435663 0.0745055381 C3 -0.1201610000 2 H7_0 H -0.2188843584 0.3460059308 0.1184905288 H 0.1201610000 0 O0_0 O -0.0650342215 -0.0951032966 0.2704562391 O1 -0.3770620000 2 O1_0 O -0.0643049337 -0.3339738882 0.2211556624 O1 -0.3770620000 2 C5_0 C -0.1878088632 -0.0239565118 0.0755447856 C3 -0.1201610000 2 H4_0 H -0.1236115984 -0.2408478447 0.1287897644 H 0.1201610000 0 H6_0 H -0.2479294254 0.2069294258 0.0356983224 H 0.1201610000 0 H5_0 H -0.2009655735 -0.0826516478 0.0377298135 H 0.1201610000 0 N2_1 N -0.2931666324 0.7044242315 0.0374327715 N -0.4826460000 1 C0_1 C -0.3284797060 0.8259205075 0.0035193713 C2 0.5043514000 1 C9_1 C -0.3717572084 0.9573366036 -0.0384051944 C3 -0.4854364000 2 C8_1 C -0.3997290422 0.9246075988 -0.0379295171 C3 0.4517458000 2 C10_1 C -0.3931599564 1.1132427581 -0.0875351705 C3 -0.1193350000 2 S0_1 S -0.4514989148 1.0838377890 -0.0982284618 S2 -0.0456008000 3 N0_1 N -0.3861871641 0.7788915188 0.0050334661 N -0.5066723000 2 C11_1 C -0.4363739200 1.1946773261 -0.1241720771 C3 0.0995224000 2 H8_1 H -0.3764933249 1.1664679707 -0.0948199794 H 0.1201610000 0 C2_1 C -0.4070450988 0.7364424481 0.0149010427 C3 0.4659746000 2 H0_1 H -0.3544097421 0.6805234307 0.0368104666 H 0.3325750000 0 C1_1 C -0.4694891398 1.3465250395 -0.1800225008 C4 -0.1639421000 3 C3_1 C -0.3846053299 0.5705400981 0.0642891876 C3 -0.3694294000 2 C7_1 C -0.4504829666 0.8501677034 -0.0214150112 C3 -0.1393062000 2 H1_1 H -0.4941720447 1.1567095331 -0.2119933765 H 0.0677642000 0 H2_1 H -0.4529858228 1.4431922960 -0.1864396158 H 0.0677642000 0 H3_1 H -0.4876487305 1.5568820471 -0.1861200693 H 0.0677642000 0 N1_1 N -0.3421015039 0.4169714211 0.1024025886 N 0.6580224000 2 C4_1 C -0.4044326442 0.5448749790 0.0766685631 C3 -0.0094750000 2 C6_1 C -0.4696263095 0.8138686624 -0.0088904493 C3 -0.1201610000 2 H7_1 H -0.4700090818 0.9714378654 -0.0601784926 H 0.1201610000 0 O0_1 O -0.3214318134 0.4464654276 0.0950966326 O1 -0.3770620000 2 O1_1 O -0.3262153020 0.2510121486 0.1419897006 O1 -0.3770620000 2 C5_1 C -0.4464940718 0.6663009406 0.0408326338 C3 -0.1201610000 2 H4_1 H -0.3856045650 0.4249275932 0.1151878554 H 0.1201610000 0 H6_1 H -0.5033273125 0.9041559341 -0.0388146750 H 0.1201610000 0 H5_1 H -0.4612584047 0.6438588009 0.0512116390 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_414 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9158541014 _cell_length_b 12.0580931706 _cell_length_c 14.7613963177 _cell_angle_alpha 71.0001911062 _cell_angle_beta 99.9512786400 _cell_angle_gamma 73.5809754887 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7483554274 0.2383588276 0.3761802928 S2 -0.0456008000 3 C8_0 C 0.6283864240 0.2156284758 0.2788140011 C3 0.4517458000 2 C11_0 C 0.7486154269 0.3811520032 0.2978803662 C3 0.0995224000 2 N0_0 N 0.5762482357 0.1146631878 0.2861036466 N -0.5066723000 2 C9_0 C 0.5886165649 0.3180676411 0.1879828216 C3 -0.4854364000 2 C1_0 C 0.8386757298 0.4531898371 0.3415723390 C4 -0.1639421000 3 C10_0 C 0.6590657517 0.4107469782 0.2002627481 C3 -0.1193350000 2 C2_0 C 0.6070248300 0.0065174351 0.3665347244 C3 0.4659746000 2 H0_0 H 0.4920933515 0.1196558205 0.2216617915 H 0.3325750000 0 C0_0 C 0.4889954684 0.3276750529 0.0951095769 C2 0.5043514000 1 H1_0 H 0.9037415108 0.5011707490 0.2896341782 H 0.0677642000 0 H2_0 H 0.9454709185 0.3910771880 0.4128995038 H 0.0677642000 0 H3_0 H 0.7382589666 0.5251074078 0.3559383854 H 0.0677642000 0 H8_0 H 0.6433077740 0.4955508916 0.1376306529 H 0.1201610000 0 C3_0 C 0.5270831263 -0.0828825321 0.3545659265 C3 -0.3694294000 2 C7_0 C 0.7168669914 -0.0241347905 0.4639324549 C3 -0.1393062000 2 N2_0 N 0.4064218796 0.3351594676 0.0180194762 N -0.4826460000 1 N1_0 N 0.4179717013 -0.0670951263 0.2599981844 N 0.6580224000 2 C4_0 C 0.5535419231 -0.1925189970 0.4369688743 C3 -0.0094750000 2 C6_0 C 0.7418177712 -0.1327082094 0.5437287529 C3 -0.1201610000 2 H7_0 H 0.7846232017 0.0377242128 0.4784379995 H 0.1201610000 0 O0_0 O 0.3564304935 -0.1498915695 0.2548143575 O1 -0.3770620000 2 O1_0 O 0.3868699374 0.0304240030 0.1828129425 O1 -0.3770620000 2 C5_0 C 0.6594810994 -0.2177513824 0.5310606750 C3 -0.1201610000 2 H4_0 H 0.4854725605 -0.2548551086 0.4236232641 H 0.1201610000 0 H6_0 H 0.8254945689 -0.1517674611 0.6177273697 H 0.1201610000 0 H5_0 H 0.6775061282 -0.3014426019 0.5951355544 H 0.1201610000 0 O0_1 O 0.9386090799 0.1975052690 0.5991035158 O1 -0.3770620000 2 N1_1 N 0.9929208258 0.1024162437 0.6788376295 N 0.6580224000 2 O1_1 O 0.9565686842 0.0051410707 0.6828765378 O1 -0.3770620000 2 C3_1 C 1.0992343448 0.1029116066 0.7676665889 C3 -0.3694294000 2 C2_1 C 1.1420701670 0.0067711054 0.8653575699 C3 0.4659746000 2 C4_1 C 1.1580096068 0.2053748425 0.7548652931 C3 -0.0094750000 2 N0_1 N 1.0909494157 -0.0952792176 0.8763742996 N -0.5066723000 2 C7_1 C 1.2346256366 0.0253102425 0.9469283468 C3 -0.1393062000 2 C5_1 C 1.2543065555 0.2173730291 0.8362446059 C3 -0.1201610000 2 H4_1 H 1.1248860590 0.2736751747 0.6787315922 H 0.1201610000 0 C8_1 C 1.1096966625 -0.1960714399 0.9599289373 C3 0.4517458000 2 H0_1 H 1.0240500153 -0.0911745702 0.8078942342 H 0.3325750000 0 C6_1 C 1.2886225576 0.1276846704 0.9326871732 C3 -0.1201610000 2 H7_1 H 1.2645099827 -0.0405976263 1.0234872189 H 0.1201610000 0 H5_1 H 1.3019046785 0.2955224292 0.8268490138 H 0.1201610000 0 S0_1 S 1.2228437297 -0.2299292044 1.0820325996 S2 -0.0456008000 3 C9_1 C 1.0386270036 -0.2894265914 0.9563571687 C3 -0.4854364000 2 H6_1 H 1.3581478679 0.1386569095 0.9977239174 H 0.1201610000 0 C11_1 C 1.1755063509 -0.3660868824 1.1289733485 C3 0.0995224000 2 C0_1 C 0.9430125541 -0.2890404997 0.8664486528 C2 0.5043514000 1 C10_1 C 1.0767374004 -0.3846234194 1.0532634169 C3 -0.1193350000 2 C1_1 C 1.2377969707 -0.4438041419 1.2388625718 C4 -0.1639421000 3 N2_1 N 0.8657856297 -0.2901217170 0.7916307313 N -0.4826460000 1 H8_1 H 1.0299023363 -0.4632906272 1.0661220245 H 0.1201610000 0 H1_1 H 1.3870165288 -0.4719894006 1.2706388793 H 0.0677642000 0 H2_1 H 1.1684867924 -0.3927296908 1.2798078725 H 0.0677642000 0 H3_1 H 1.2065390033 -0.5297739953 1.2516642246 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_415 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 18.2283715293 _cell_length_b 29.9463905673 _cell_length_c 8.9895534786 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4222918184 0.3903489442 -1.3510058077 S2 -0.0456008000 3 C8_0 C -0.4242965560 0.3349805302 -1.4029868943 C3 0.4517458000 2 C11_0 C -0.4617253747 0.3794172038 -1.1786758823 C3 0.0995224000 2 N0_0 N -0.3995242323 0.3170119209 -1.5338311936 N -0.5066723000 2 C9_0 C -0.4542249734 0.3088700647 -1.2879452581 C3 -0.4854364000 2 C1_0 C -0.4763142952 0.4173048754 -1.0748360917 C4 -0.1639421000 3 C10_0 C -0.4749955384 0.3347275210 -1.1610302516 C3 -0.1193350000 2 C2_0 C -0.3722844461 0.3361915314 -1.6607630971 C3 0.4659746000 2 H0_0 H -0.4002731286 0.2824553169 -1.5427083462 H 0.3325750000 0 C0_0 C -0.4623903437 0.2623907589 -1.3045584747 C2 0.5043514000 1 H1_0 H -0.5178222128 0.4403635153 -1.1195825644 H 0.0677642000 0 H2_0 H -0.4264174944 0.4368418964 -1.0527521274 H 0.0677642000 0 H3_0 H -0.4965635604 0.4042846009 -0.9685374984 H 0.0677642000 0 H8_0 H -0.4991289248 0.3201555481 -1.0613714047 H 0.1201610000 0 C3_0 C -0.3479659624 0.3086254017 -1.7817854229 C3 -0.3694294000 2 C7_0 C -0.3669358617 0.3828213152 -1.6808840195 C3 -0.1393062000 2 N2_0 N -0.4676342556 0.2239227094 -1.3266241532 N -0.4826460000 1 N1_0 N -0.3528867617 0.2609277595 -1.7784647535 N 0.6580224000 2 C4_0 C -0.3181474656 0.3276704061 -1.9112994960 C3 -0.0094750000 2 C6_0 C -0.3375645942 0.4008049335 -1.8093973478 C3 -0.1201610000 2 H7_0 H -0.3863279899 0.4057781431 -1.5959622676 H 0.1201610000 0 O0_0 O -0.3743580922 0.2417349133 -1.6600077885 O1 -0.3770620000 2 O1_0 O -0.3362292099 0.2389105295 -1.8912191719 O1 -0.3770620000 2 C5_0 C -0.3122013507 0.3734115937 -1.9253107210 C3 -0.1201610000 2 H4_0 H -0.2997774869 0.3050056034 -1.9981805513 H 0.1201610000 0 H6_0 H -0.3345104733 0.4370009952 -1.8200187693 H 0.1201610000 0 H5_0 H -0.2889059766 0.3886268319 -2.0245782855 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_416 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 39.7960820445 _cell_length_b 30.5413053014 _cell_length_c 3.8925116972 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5420236061 -0.5371864268 -1.2108332135 S2 -0.0456008000 3 C8_0 C -0.5723964884 -0.5749206404 -1.0957616567 C3 0.4517458000 2 C11_0 C -0.5715130365 -0.4996494619 -1.3616663180 C3 0.0995224000 2 N0_0 N -0.5678795589 -0.6148875162 -0.9424115353 N -0.5066723000 2 C9_0 C -0.6043582678 -0.5583996336 -1.1760847157 C3 -0.4854364000 2 C1_0 C -0.5606563821 -0.4563845708 -1.5003057085 C4 -0.1639421000 3 C10_0 C -0.6033618074 -0.5157699885 -1.3254765876 C3 -0.1193350000 2 C2_0 C -0.5395802797 -0.6372960221 -0.8453291432 C3 0.4659746000 2 H0_0 H -0.5895211022 -0.6318675907 -0.8745873709 H 0.3325750000 0 C0_0 C -0.6337761569 -0.5823476395 -1.1024669200 C2 0.5043514000 1 H1_0 H -0.5380596260 -0.4591979741 -1.6611503164 H 0.0677642000 0 H2_0 H -0.5552633074 -0.4326917875 -1.2948250569 H 0.0677642000 0 H3_0 H -0.5810046926 -0.4423755486 -1.6556004910 H 0.0677642000 0 H8_0 H -0.6257172567 -0.4981489065 -1.4078894758 H 0.1201610000 0 C3_0 C -0.5424949703 -0.6783734450 -0.6689659623 C3 -0.3694294000 2 C7_0 C -0.5066308243 -0.6222822042 -0.9121852248 C3 -0.1393062000 2 N2_0 N -0.6573784982 -0.6034607222 -1.0330806421 N -0.4826460000 1 N1_0 N -0.5742447705 -0.6970514918 -0.5748595595 N 0.6580224000 2 C4_0 C -0.5137150671 -0.7020031841 -0.5722539472 C3 -0.0094750000 2 C6_0 C -0.4786157914 -0.6460660622 -0.8145655223 C3 -0.1201610000 2 H7_0 H -0.5030504565 -0.5919059603 -1.0530515271 H 0.1201610000 0 O0_0 O -0.6011590023 -0.6779898095 -0.6632868134 O1 -0.3770620000 2 O1_0 O -0.5747346973 -0.7316694954 -0.4040209273 O1 -0.3770620000 2 C5_0 C -0.4819693094 -0.6862713944 -0.6424484784 C3 -0.1201610000 2 H4_0 H -0.5174998515 -0.7328971568 -0.4392120659 H 0.1201610000 0 H6_0 H -0.4536269122 -0.6339793703 -0.8780596638 H 0.1201610000 0 H5_0 H -0.4597618038 -0.7046011467 -0.5654651622 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_417 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.7976637663 _cell_length_b 3.9482559092 _cell_length_c 17.3853956341 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.3482536394 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2777912539 0.2051305468 -0.8623969371 S2 -0.0456008000 3 C8_0 C -0.2988723086 0.2205935695 -0.7709530531 C3 0.4517458000 2 C11_0 C -0.3657618094 0.0091706256 -0.9084891932 C3 0.0995224000 2 N0_0 N -0.2514281773 0.3339512060 -0.6996766931 N -0.5066723000 2 C9_0 C -0.3723317932 0.0773984720 -0.7770910471 C3 -0.4854364000 2 C1_0 C -0.3846387110 -0.0878907002 -0.9941848459 C4 -0.1639421000 3 C10_0 C -0.4093192773 -0.0413732280 -0.8554038267 C3 -0.1193350000 2 C2_0 C -0.1814049902 0.4987587416 -0.6814540668 C3 0.4659746000 2 H0_0 H -0.2690435887 0.2798182998 -0.6487767440 H 0.3325750000 0 C0_0 C -0.4045531223 0.0495131125 -0.7115881651 C2 0.5043514000 1 H1_0 H -0.3392063065 -0.2483389503 -1.0073974104 H 0.0677642000 0 H2_0 H -0.3915563044 0.1324254193 -1.0340468116 H 0.0677642000 0 H3_0 H -0.4392962694 -0.2314546392 -1.0098273461 H 0.0677642000 0 H8_0 H -0.4660296941 -0.1647636554 -0.8702596403 H 0.1201610000 0 C3_0 C -0.1403724361 0.5661484051 -0.5999529302 C3 -0.3694294000 2 C7_0 C -0.1456809629 0.6142361184 -0.7403610583 C3 -0.1393062000 2 N2_0 N -0.4303126558 0.0263480532 -0.6564424052 N -0.4826460000 1 N1_0 N -0.1692634556 0.4657668120 -0.5337455020 N 0.6580224000 2 C4_0 C -0.0676594330 0.7298443755 -0.5812199671 C3 -0.0094750000 2 C6_0 C -0.0746330442 0.7789162127 -0.7203170072 C3 -0.1201610000 2 H7_0 H -0.1752827631 0.5806472485 -0.8031181244 H 0.1201610000 0 O0_0 O -0.2331301011 0.3044384852 -0.5472198579 O1 -0.3770620000 2 O1_0 O -0.1310839333 0.5362558267 -0.4645310882 O1 -0.3770620000 2 C5_0 C -0.0340183429 0.8345608023 -0.6402023188 C3 -0.1201610000 2 H4_0 H -0.0390261068 0.7678968201 -0.5183837031 H 0.1201610000 0 H6_0 H -0.0505868032 0.8680314489 -0.7682179397 H 0.1201610000 0 H5_0 H 0.0226428044 0.9587817053 -0.6244004361 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_418 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.3703033001 _cell_length_b 3.8828748043 _cell_length_c 15.0770109453 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8992503055 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3289172380 0.5496127649 0.0114729102 S2 -0.0456008000 3 C8_0 C -0.3239380395 0.4301884181 0.1179491710 C3 0.4517458000 2 C11_0 C -0.3490135344 0.4027445758 0.0237663658 C3 0.0995224000 2 N0_0 N -0.3093333175 0.4818924142 0.1597180367 N -0.5066723000 2 C9_0 C -0.3375049424 0.2749090059 0.1608453391 C3 -0.4854364000 2 C1_0 C -0.3607928414 0.4346607327 -0.0501922037 C4 -0.1639421000 3 C10_0 C -0.3516117003 0.2625842108 0.1061325078 C3 -0.1193350000 2 C2_0 C -0.2947866078 0.6266588755 0.1312893052 C3 0.4659746000 2 H0_0 H -0.3089131282 0.4129999694 0.2261538274 H 0.3325750000 0 C0_0 C -0.3367886913 0.1458608886 0.2478509229 C2 0.5043514000 1 H1_0 H -0.3724504470 0.3107825110 -0.0310118086 H 0.0677642000 0 H2_0 H -0.3558515525 0.3103846450 -0.1104967894 H 0.0677642000 0 H3_0 H -0.3632719551 0.7054383575 -0.0661991234 H 0.0677642000 0 H8_0 H -0.3631945759 0.1463299059 0.1273810026 H 0.1201610000 0 C3_0 C -0.2817560949 0.6783948697 0.1927367639 C3 -0.3694294000 2 C7_0 C -0.2917150066 0.7301903434 0.0426955139 C3 -0.1393062000 2 N2_0 N -0.3358212412 0.0374944127 0.3201223573 N -0.4826460000 1 N1_0 N -0.2828968291 0.5717493907 0.2836707820 N 0.6580224000 2 C4_0 C -0.2668928556 0.8327527527 0.1651098977 C3 -0.0094750000 2 C6_0 C -0.2769577068 0.8807371044 0.0169482553 C3 -0.1201610000 2 H7_0 H -0.3008005521 0.6850242542 -0.0079541410 H 0.1201610000 0 O0_0 O -0.2956339470 0.4142139579 0.3115571791 O1 -0.3770620000 2 O1_0 O -0.2712035952 0.6324236878 0.3337225970 O1 -0.3770620000 2 C5_0 C -0.2644433167 0.9351072629 0.0782510928 C3 -0.1201610000 2 H4_0 H -0.2573632945 0.8675483766 0.2138238864 H 0.1201610000 0 H6_0 H -0.2751618032 0.9549137234 -0.0522307310 H 0.1201610000 0 H5_0 H -0.2528153309 1.0524972038 0.0583031503 H 0.1201610000 0 H4_1 H -0.3810876514 0.6569388969 0.1205102860 H 0.1201610000 0 C4_1 C -0.3904971537 0.6817587049 0.1723318341 C3 -0.0094750000 2 C3_1 C -0.4054853543 0.8353862673 0.1496428535 C3 -0.3694294000 2 C5_1 C -0.3878874788 0.5676022415 0.2576117821 C3 -0.1201610000 2 N1_1 N -0.4067795044 0.9535518167 0.0598914086 N 0.6580224000 2 C2_1 C -0.4184820348 0.8747975389 0.2145227165 C3 0.4659746000 2 C6_1 C -0.4004231947 0.6081207081 0.3221647154 C3 -0.1201610000 2 H5_1 H -0.3762317321 0.4490349974 0.2744915733 H 0.1201610000 0 O0_1 O -0.4196615612 1.1102645848 0.0363316951 O1 -0.3770620000 2 O1_1 O -0.3950872909 0.9036191384 0.0067482367 O1 -0.3770620000 2 N0_1 N -0.4331072745 1.0200282983 0.1907221413 N -0.5066723000 2 C7_1 C -0.4152852583 0.7584241396 0.3012984607 C3 -0.1393062000 2 H6_1 H -0.3985622290 0.5222345602 0.3899840597 H 0.1201610000 0 C8_1 C -0.4477359250 1.0635148862 0.2358536848 C3 0.4517458000 2 H0_1 H -0.4327542782 1.0968968126 0.1247372503 H 0.3325750000 0 H7_1 H -0.4243956301 0.7921525851 0.3543088621 H 0.1201610000 0 S0_1 S -0.4526329610 0.9352340187 0.3428454886 S2 -0.0456008000 3 C9_1 C -0.4614001985 1.2174616309 0.1964619231 C3 -0.4854364000 2 C11_1 C -0.4728693773 1.0748860673 0.3351617135 C3 0.0995224000 2 C0_1 C -0.4608438488 1.3543009189 0.1100184584 C2 0.5043514000 1 C10_1 C -0.4755219349 1.2199507098 0.2539912896 C3 -0.1193350000 2 C1_1 C -0.4846920310 1.0307225063 0.4110954526 C4 -0.1639421000 3 N2_1 N -0.4600932030 1.4706358294 0.0383212284 N -0.4826460000 1 H8_1 H -0.4871668107 1.3323843515 0.2349907527 H 0.1201610000 0 H1_1 H -0.4803108551 1.1625472892 0.4706609020 H 0.0677642000 0 H2_1 H -0.4863591658 0.7580954414 0.4284329459 H 0.0677642000 0 H3_1 H -0.4967032732 1.1371845978 0.3936106118 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_419 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.9077095942 _cell_length_b 4.1568421424 _cell_length_c 35.5619071637 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.1781416859 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1304135213 0.3232035038 0.0727347592 S2 -0.0456008000 3 C8_0 C -0.1618128438 0.2942883709 0.0956311743 C3 0.4517458000 2 C11_0 C -0.1664804863 0.1155978812 0.0254356023 C3 0.0995224000 2 N0_0 N -0.1533313265 0.4099531213 0.1354014027 N -0.5066723000 2 C9_0 C -0.1989634887 0.1229862603 0.0672007886 C3 -0.4854364000 2 C1_0 C -0.1578214391 0.0496115037 -0.0103294593 C4 -0.1639421000 3 C10_0 C -0.2009879966 0.0271030621 0.0275684311 C3 -0.1193350000 2 C2_0 C -0.1216701660 0.6024968017 0.1661706806 C3 0.4659746000 2 H0_0 H -0.1749619081 0.3537823182 0.1448397252 H 0.3325750000 0 C0_0 C -0.2296168906 0.0448269034 0.0780792519 C2 0.5043514000 1 H1_0 H -0.1302737982 -0.1089513964 0.0005194387 H 0.0677642000 0 H2_0 H -0.1518675019 0.2709320830 -0.0231090810 H 0.0677642000 0 H3_0 H -0.1853999000 -0.0716765940 -0.0374409272 H 0.0677642000 0 H8_0 H -0.2273348885 -0.1045218785 0.0012369576 H 0.1201610000 0 C3_0 C -0.1220044928 0.6978147293 0.2047363502 C3 -0.3694294000 2 C7_0 C -0.0877496562 0.7158889162 0.1622538642 C3 -0.1393062000 2 N2_0 N -0.2545179283 -0.0259980830 0.0877101257 N -0.4826460000 1 N1_0 N -0.1530801938 0.5829168963 0.2142605061 N 0.6580224000 2 C4_0 C -0.0907174176 0.9042925033 0.2358421023 C3 -0.0094750000 2 C6_0 C -0.0569210197 0.9164733283 0.1935096286 C3 -0.1201610000 2 H7_0 H -0.0850634886 0.6436097123 0.1344586983 H 0.1201610000 0 O0_0 O -0.1507425690 0.6645869729 0.2491266685 O1 -0.3770620000 2 O1_0 O -0.1822246829 0.3968012411 0.1872303426 O1 -0.3770620000 2 C5_0 C -0.0584203145 1.0153656158 0.2304598592 C3 -0.1201610000 2 H4_0 H -0.0926180456 0.9772023852 0.2640988442 H 0.1201610000 0 H6_0 H -0.0317082199 0.9997055247 0.1885263817 H 0.1201610000 0 H5_0 H -0.0350683998 1.1807642380 0.2545953776 H 0.1201610000 0 H4_1 H -0.0483716657 0.7008036279 0.0917624752 H 0.1201610000 0 C4_1 C -0.0234609256 0.8027790285 0.0877488369 C3 -0.0094750000 2 C3_1 C 0.0187272150 0.7294605072 0.1200591933 C3 -0.3694294000 2 C5_1 C -0.0325301133 0.9925624777 0.0521340179 C3 -0.1201610000 2 N1_1 N 0.0249460942 0.5246258749 0.1552705517 N 0.6580224000 2 C2_1 C 0.0532582409 0.8512556566 0.1166982593 C3 0.4659746000 2 C6_1 C 0.0011054831 1.1167535564 0.0487347239 C3 -0.1201610000 2 H5_1 H -0.0650088867 1.0463941131 0.0267426026 H 0.1201610000 0 O0_1 O -0.0063728799 0.4291882485 0.1568316557 O1 -0.3770620000 2 O1_1 O 0.0621944146 0.4411394043 0.1840519078 O1 -0.3770620000 2 N0_1 N 0.0947135851 0.7868083676 0.1477238356 N -0.5066723000 2 C7_1 C 0.0426821720 1.0484679664 0.0800060950 C3 -0.1393062000 2 H6_1 H -0.0057332983 1.2724493613 0.0211587025 H 0.1201610000 0 C8_1 C 0.1301027595 0.8969826118 0.1474378463 C3 0.4517458000 2 H0_1 H 0.0988977380 0.6633218423 0.1747072880 H 0.3325750000 0 H7_1 H 0.0679280939 1.1521303172 0.0766885134 H 0.1201610000 0 S0_1 S 0.1690033022 1.1105055831 0.1915314249 S2 -0.0456008000 3 C9_1 C 0.1410271190 0.8573403243 0.1155360071 C3 -0.4854364000 2 C11_1 C 0.1998661088 1.1485004870 0.1681301179 C3 0.0995224000 2 C0_1 C 0.1162141926 0.6811767382 0.0763686815 C2 0.5043514000 1 C10_1 C 0.1807146866 1.0036247125 0.1276650025 C3 -0.1193350000 2 C1_1 C 0.2417097592 1.3151870528 0.1920516724 C4 -0.1639421000 3 N2_1 N 0.0957732393 0.5338965086 0.0439729039 N -0.4826460000 1 H8_1 H 0.1948455985 0.9967969731 0.1073877514 H 0.1201610000 0 H1_1 H 0.2513217046 1.3842370006 0.1687006861 H 0.0677642000 0 H2_1 H 0.2666790751 1.1595785281 0.2170604873 H 0.0677642000 0 H3_1 H 0.2403845916 1.5344579909 0.2085089003 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_420 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.0652374678 _cell_length_b 10.7505968300 _cell_length_c 9.3256264172 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.3027799109 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4163554145 0.1527732260 -0.1505338794 S2 -0.0456008000 3 C8_0 C -0.3256729396 0.2422684841 -0.2804239307 C3 0.4517458000 2 C11_0 C -0.4971633556 0.2809129717 -0.0746283830 C3 0.0995224000 2 N0_0 N -0.2402263934 0.1999531219 -0.3905876630 N -0.5066723000 2 C9_0 C -0.3572847816 0.3680371774 -0.2626024571 C3 -0.4854364000 2 C1_0 C -0.5955863470 0.2641361785 0.0521546526 C4 -0.1639421000 3 C10_0 C -0.4553830321 0.3873590888 -0.1466777946 C3 -0.1193350000 2 C2_0 C -0.1996460130 0.0814746725 -0.4246738618 C3 0.4659746000 2 H0_0 H -0.2004110783 0.2638721324 -0.4683205037 H 0.3325750000 0 C0_0 C -0.2991336710 0.4636672604 -0.3516253892 C2 0.5043514000 1 H1_0 H -0.6375714791 0.3539090799 0.0817155169 H 0.0677642000 0 H2_0 H -0.5690632268 0.2273842295 0.1495265941 H 0.0677642000 0 H3_0 H -0.6589241975 0.1998484699 0.0252389306 H 0.0677642000 0 H8_0 H -0.4939057703 0.4782795724 -0.1205482678 H 0.1201610000 0 C3_0 C -0.1303394954 0.0552238824 -0.5668056334 C3 -0.3694294000 2 C7_0 C -0.2232407537 -0.0185461099 -0.3248564509 C3 -0.1393062000 2 N2_0 N -0.2499018012 0.5433083253 -0.4248920754 N -0.4826460000 1 N1_0 N -0.0933272753 0.1510319716 -0.6746199392 N 0.6580224000 2 C4_0 C -0.0932358173 -0.0662344611 -0.6066955358 C3 -0.0094750000 2 C6_0 C -0.1843626212 -0.1376626646 -0.3654892815 C3 -0.1201610000 2 H7_0 H -0.2670970419 -0.0016192740 -0.2115485130 H 0.1201610000 0 O0_0 O -0.0441793332 0.1209880231 -0.8010448213 O1 -0.3770620000 2 O1_0 O -0.1103423004 0.2640440042 -0.6374040882 O1 -0.3770620000 2 C5_0 C -0.1206891019 -0.1630109258 -0.5073214556 C3 -0.1201610000 2 H4_0 H -0.0404889478 -0.0814981992 -0.7159514716 H 0.1201610000 0 H6_0 H -0.2022946706 -0.2123616372 -0.2847292294 H 0.1201610000 0 H5_0 H -0.0905285896 -0.2567187248 -0.5381814040 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_421 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.1829901778 _cell_length_b 7.2797392112 _cell_length_c 19.3239666807 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.5600367599 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8067434220 0.5033621522 0.3266091792 S2 -0.0456008000 3 C8_0 C -0.9025486023 0.4739222698 0.3384077633 C3 0.4517458000 2 C11_0 C -0.8402265195 0.5527879134 0.2366847539 C3 0.0995224000 2 N0_0 N -0.9237667342 0.4162071316 0.3989673612 N -0.5066723000 2 C9_0 C -0.9584252900 0.5027738492 0.2736003833 C3 -0.4854364000 2 C1_0 C -0.7828262481 0.6096113555 0.1935758078 C4 -0.1639421000 3 C10_0 C -0.9219047915 0.5448177018 0.2163891476 C3 -0.1193350000 2 C2_0 C -0.8801731254 0.4002921074 0.4679404833 C3 0.4659746000 2 H0_0 H -0.9819879688 0.3708206900 0.3935186834 H 0.3325750000 0 C0_0 C -1.0415064825 0.4982897857 0.2680915229 C2 0.5043514000 1 H1_0 H -0.8140238130 0.6112114295 0.1371493891 H 0.0677642000 0 H2_0 H -0.7312344688 0.5162761664 0.2007782607 H 0.0677642000 0 H3_0 H -0.7609532673 0.7501033064 0.2075661789 H 0.0677642000 0 H8_0 H -0.9554695229 0.5715713557 0.1622168361 H 0.1201610000 0 C3_0 C -0.9142529922 0.3137184352 0.5207227208 C3 -0.3694294000 2 C7_0 C -0.8013152975 0.4673347781 0.4910102998 C3 -0.1393062000 2 N2_0 N -1.1102573392 0.4974636445 0.2655887600 N -0.4826460000 1 N1_0 N -0.9940014456 0.2407245824 0.5049918962 N 0.6580224000 2 C4_0 C -0.8702616767 0.2993082467 0.5916426857 C3 -0.0094750000 2 C6_0 C -0.7589692757 0.4507815702 0.5611316644 C3 -0.1201610000 2 H7_0 H -0.7727596609 0.5376261517 0.4538974796 H 0.1201610000 0 O0_0 O -1.0387243279 0.2622944602 0.4430421300 O1 -0.3770620000 2 O1_0 O -1.0185860704 0.1586143926 0.5522662562 O1 -0.3770620000 2 C5_0 C -0.7931744536 0.3668900173 0.6122593498 C3 -0.1201610000 2 H4_0 H -0.8990427119 0.2355446941 0.6299500064 H 0.1201610000 0 H6_0 H -0.6982197818 0.5053741261 0.5751461750 H 0.1201610000 0 H5_0 H -0.7604327378 0.3567403673 0.6676844370 H 0.1201610000 0 H8_1 H -0.6441230455 0.7122100295 0.3042880698 H 0.1201610000 0 C10_1 C -0.5846605730 0.7661620220 0.3271273216 C3 -0.1193350000 2 C9_1 C -0.5464510338 0.7498036293 0.4008601827 C3 -0.4854364000 2 C11_1 C -0.5401487769 0.8584902709 0.2882685265 C3 0.0995224000 2 C0_1 C -0.5804852806 0.6661862821 0.4525124310 C2 0.5043514000 1 C8_1 C -0.4704465442 0.8321419362 0.4182348505 C3 0.4517458000 2 S0_1 S -0.4484917921 0.9247157661 0.3425923811 S2 -0.0456008000 3 C1_1 C -0.5621406090 0.9101019822 0.2114673406 C4 -0.1639421000 3 N2_1 N -0.6075108089 0.6004004167 0.4970400836 N -0.4826460000 1 N0_1 N -0.4252304755 0.8376838914 0.4865773435 N -0.5066723000 2 H1_1 H -0.5144471949 0.8793281721 0.1840753074 H 0.0677642000 0 H2_1 H -0.5760714541 1.0575210474 0.2050731850 H 0.0677642000 0 H3_1 H -0.6157732276 0.8335765598 0.1846195916 H 0.0677642000 0 C2_1 C -0.3500405739 0.9012273561 0.5163552858 C3 0.4659746000 2 H0_1 H -0.4502676359 0.7768303310 0.5248998053 H 0.3325750000 0 C3_1 C -0.3183242594 0.8852116728 0.5917677430 C3 -0.3694294000 2 C7_1 C -0.3000110079 0.9838929855 0.4767382570 C3 -0.1393062000 2 N1_1 N -0.3615728316 0.8001833752 0.6384016465 N 0.6580224000 2 C4_1 C -0.2416725582 0.9520889421 0.6236718603 C3 -0.0094750000 2 C6_1 C -0.2242221660 1.0467436520 0.5092202765 C3 -0.1201610000 2 H7_1 H -0.3210594274 0.9977249089 0.4193899635 H 0.1201610000 0 O0_1 O -0.3296227757 0.7849490412 0.7030915126 O1 -0.3770620000 2 O1_1 O -0.4318641907 0.7402877301 0.6128057686 O1 -0.3770620000 2 C5_1 C -0.1945882446 1.0321677215 0.5830774935 C3 -0.1201610000 2 H4_1 H -0.2200300588 0.9394753047 0.6810348235 H 0.1201610000 0 H6_1 H -0.1867952164 1.1090070195 0.4772148785 H 0.1201610000 0 H5_1 H -0.1350891695 1.0830520750 0.6080531708 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_422 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 31.3429853984 _cell_length_b 3.8856607007 _cell_length_c 46.4294462499 _cell_angle_alpha 90.0000000000 _cell_angle_beta 122.5817415532 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4887975814 0.8280130250 -0.4156064353 S2 -0.0456008000 3 C8_0 C 0.4472353084 0.9350930418 -0.4034511936 C3 0.4517458000 2 C11_0 C 0.4489209048 0.9874744174 -0.4566892933 C3 0.0995224000 2 N0_0 N 0.4526713849 0.8672829290 -0.3726995486 N -0.5066723000 2 C9_0 C 0.4040753241 1.0967924850 -0.4305353849 C3 -0.4854364000 2 C1_0 C 0.4647204960 0.9752649167 -0.4817270300 C4 -0.1639421000 3 C10_0 C 0.4056477949 1.1206190062 -0.4606469729 C3 -0.1193350000 2 C2_0 C 0.4906841506 0.7100078719 -0.3436822913 C3 0.4659746000 2 H0_0 H 0.4222388874 0.9270611158 -0.3705143184 H 0.3325750000 0 C0_0 C 0.3650898306 1.2307775445 -0.4273481693 C2 0.5043514000 1 H1_0 H 0.4360143036 1.0996728677 -0.5057146617 H 0.0677642000 0 H2_0 H 0.4699982250 0.7101433927 -0.4874554047 H 0.0677642000 0 H3_0 H 0.5009160372 1.1096583915 -0.4715867993 H 0.0677642000 0 H8_0 H 0.3757656209 1.2392319991 -0.4842069262 H 0.1201610000 0 C3_0 C 0.4841546459 0.6402321949 -0.3159385364 C3 -0.3694294000 2 C7_0 C 0.5372890990 0.6105899902 -0.3391499646 C3 -0.1393062000 2 N2_0 N 0.3335207208 1.3497747295 -0.4241438401 N -0.4826460000 1 N1_0 N 0.4396370340 0.7405767456 -0.3164613114 N 0.6580224000 2 C4_0 C 0.5223265231 0.4742571217 -0.2862278672 C3 -0.0094750000 2 C6_0 C 0.5744261837 0.4475557783 -0.3096259321 C3 -0.1201610000 2 H7_0 H 0.5454863446 0.6682664451 -0.3585955545 H 0.1201610000 0 O0_0 O 0.4046675769 0.9032698582 -0.3419753064 O1 -0.3770620000 2 O1_0 O 0.4363885591 0.6684364363 -0.2915364303 O1 -0.3770620000 2 C5_0 C 0.5670696210 0.3766338463 -0.2829533539 C3 -0.1201610000 2 H4_0 H 0.5161024426 0.4299815057 -0.2656851526 H 0.1201610000 0 H6_0 H 0.6097775917 0.3767061063 -0.3073019664 H 0.1201610000 0 H5_0 H 0.5961993158 0.2485283762 -0.2597248974 H 0.1201610000 0 N2_1 N 0.5705120247 1.4466898059 -0.4310578412 N -0.4826460000 1 C0_1 C 0.6081590318 1.4753495935 -0.4305052859 C2 0.5043514000 1 C9_1 C 0.6537022867 1.5133116380 -0.4293999010 C3 -0.4854364000 2 C8_1 C 0.6976274730 1.6539918861 -0.4011206911 C3 0.4517458000 2 C10_1 C 0.6608121490 1.4161622541 -0.4561742697 C3 -0.1193350000 2 S0_1 S 0.7461289656 1.6623267719 -0.4085178258 S2 -0.0456008000 3 N0_1 N 0.6991490470 1.7587443620 -0.3723650075 N -0.5066723000 2 C11_1 C 0.7084768916 1.4813138657 -0.4490206639 C3 0.0995224000 2 H8_1 H 0.6313615890 1.2978552421 -0.4798973903 H 0.1201610000 0 C2_1 C 0.7360329235 1.9136906561 -0.3427519727 C3 0.4659746000 2 H0_1 H 0.6669425511 1.7123944898 -0.3718337373 H 0.3325750000 0 C1_1 C 0.7287558398 1.4096184326 -0.4710308979 C4 -0.1639421000 3 C3_1 C 0.7271968803 1.9833015848 -0.3159998449 C3 -0.3694294000 2 C7_1 C 0.7835874356 2.0127509666 -0.3366800713 C3 -0.1393062000 2 H1_1 H 0.7625031729 1.2443339028 -0.4578865552 H 0.0677642000 0 H2_1 H 0.7398046468 1.6468444583 -0.4782467282 H 0.0677642000 0 H3_1 H 0.6994210361 1.2802840885 -0.4945012986 H 0.0677642000 0 N1_1 N 0.6809744385 1.8928435765 -0.3184249860 N 0.6580224000 2 C4_1 C 0.7647349211 2.1401393938 -0.2853647158 C3 -0.0094750000 2 C6_1 C 0.8200048950 2.1674483707 -0.3063260567 C3 -0.1201610000 2 H7_1 H 0.7922991812 1.9689292945 -0.3561070825 H 0.1201610000 0 O0_1 O 0.6459939446 1.7442142035 -0.3451476102 O1 -0.3770620000 2 O1_1 O 0.6761192315 1.9599427689 -0.2940584009 O1 -0.3770620000 2 C5_1 C 0.8108439070 2.2308037440 -0.2803181225 C3 -0.1201610000 2 H4_1 H 0.7565310357 2.1869727616 -0.2657460838 H 0.1201610000 0 H6_1 H 0.8562137711 2.2368677161 -0.3028664320 H 0.1201610000 0 H5_1 H 0.8394221686 2.3496667695 -0.2563010719 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_423 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.2965231929 _cell_length_b 3.9404003705 _cell_length_c 42.7351325468 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.1399663110 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4012396906 0.8957453874 -0.6829416958 S2 -0.0456008000 3 C8_0 C 0.3411088121 0.8748812749 -0.6798727908 C3 0.4517458000 2 C11_0 C 0.3920871482 1.0930998950 -0.7195492382 C3 0.0995224000 2 N0_0 N 0.3200766572 0.7529755729 -0.6548856249 N -0.5066723000 2 C9_0 C 0.3150062388 1.0193911083 -0.7067205842 C3 -0.4854364000 2 C1_0 C 0.4335737333 1.1898542161 -0.7360996684 C4 -0.1639421000 3 C10_0 C 0.3445880198 1.1422956840 -0.7289888515 C3 -0.1193350000 2 C2_0 C 0.3382362051 0.5919760307 -0.6275768106 C3 0.4659746000 2 H0_0 H 0.2837406910 0.7935119570 -0.6555387838 H 0.3325750000 0 C0_0 C 0.2649631100 1.0462299689 -0.7102660420 C2 0.5043514000 1 H1_0 H 0.4610046873 1.3229441869 -0.7202066893 H 0.0677642000 0 H2_0 H 0.4213093725 1.3585479443 -0.7558976022 H 0.0677642000 0 H3_0 H 0.4506178293 0.9673491697 -0.7455546786 H 0.0677642000 0 H8_0 H 0.3302449946 1.2675991311 -0.7508598223 H 0.1201610000 0 C3_0 C 0.3077556181 0.5133948460 -0.6040889260 C3 -0.3694294000 2 C7_0 C 0.3864980568 0.4945741441 -0.6208128525 C3 -0.1393062000 2 N2_0 N 0.2233879883 1.0681766991 -0.7124667550 N -0.4826460000 1 N1_0 N 0.2587126547 0.6125585877 -0.6068715982 N 0.6580224000 2 C4_0 C 0.3255937188 0.3428436907 -0.5761640726 C3 -0.0094750000 2 C6_0 C 0.4032962968 0.3314494746 -0.5929930189 C3 -0.1201610000 2 H7_0 H 0.4114866126 0.5426904629 -0.6376813792 H 0.1201610000 0 O0_0 O 0.2351031354 0.5573658454 -0.5846385724 O1 -0.3770620000 2 O1_0 O 0.2402249229 0.7596542646 -0.6318920657 O1 -0.3770620000 2 C5_0 C 0.3729595117 0.2530693799 -0.5703995869 C3 -0.1201610000 2 H4_0 H 0.3004572681 0.2871499236 -0.5595753967 H 0.1201610000 0 H6_0 H 0.4406210206 0.2599382095 -0.5888628272 H 0.1201610000 0 H5_0 H 0.3872150246 0.1210079801 -0.5489161552 H 0.1201610000 0 O1_1 O 0.4976441901 1.3476245239 -0.6657009895 O1 -0.3770620000 2 N1_1 N 0.5174045716 1.1594451614 -0.6444495147 N 0.6580224000 2 O0_1 O 0.4983744796 1.1039432073 -0.6195652021 O1 -0.3770620000 2 C3_1 C 0.5622985454 1.0083918604 -0.6479127176 C3 -0.3694294000 2 C2_1 C 0.5898832805 0.8271282378 -0.6227828316 C3 0.4659746000 2 C4_1 C 0.5792253878 1.0523130806 -0.6772166767 C3 -0.0094750000 2 N0_1 N 0.5719661428 0.7766822828 -0.5947429135 N -0.5066723000 2 C7_1 C 0.6348311147 0.7062659429 -0.6288987622 C3 -0.1393062000 2 C5_1 C 0.6229785479 0.9256876142 -0.6824448497 C3 -0.1201610000 2 H4_1 H 0.5566740590 1.1926319571 -0.6951790602 H 0.1201610000 0 C8_1 C 0.5914564513 0.6353595649 -0.5667787809 C3 0.4517458000 2 H0_1 H 0.5376678598 0.8723658701 -0.5955977727 H 0.3325750000 0 C6_1 C 0.6507648618 0.7539736065 -0.6578834440 C3 -0.1201610000 2 H7_1 H 0.6575221101 0.5641411129 -0.6111291363 H 0.1201610000 0 H5_1 H 0.6364180434 0.9579874239 -0.7050481926 H 0.1201610000 0 S0_1 S 0.6491719739 0.4922281399 -0.5577123389 S2 -0.0456008000 3 C9_1 C 0.5662011321 0.5948658288 -0.5407109759 C3 -0.4854364000 2 H6_1 H 0.6851948718 0.6512340501 -0.6617909796 H 0.1201610000 0 C11_1 C 0.6402632083 0.3806563566 -0.5195491601 C3 0.0995224000 2 C0_1 C 0.5185344694 0.7013116782 -0.5410192793 C2 0.5043514000 1 C10_1 C 0.5945846375 0.4493328054 -0.5140718007 C3 -0.1193350000 2 C1_1 C 0.6805105007 0.2327225215 -0.4979543982 C4 -0.1639421000 3 N2_1 N 0.4791777241 0.7960821514 -0.5417282745 N -0.4826460000 1 H8_1 H 0.5805421359 0.3955296722 -0.4919811850 H 0.1201610000 0 H1_1 H 0.6953571589 0.0069213263 -0.5082741629 H 0.0677642000 0 H2_1 H 0.7099115373 0.4144526033 -0.4923881871 H 0.0677642000 0 H3_1 H 0.6679934102 0.1598323611 -0.4756576525 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_424 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 15.5004572354 _cell_length_b 57.5479371402 _cell_length_c 5.3783433503 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0604584355 0.2948750863 -0.3322362446 S2 -0.0456008000 3 C8_0 C 0.0498389520 0.2983060578 -0.3022166249 C3 0.4517458000 2 C11_0 C -0.0666814547 0.2765305953 -0.0755145754 C3 0.0995224000 2 N0_0 N 0.1029849179 0.3118118302 -0.4455052470 N -0.5066723000 2 C9_0 C 0.0804383162 0.2852991489 -0.0995061878 C3 -0.4854364000 2 C1_0 C -0.1507482096 0.2665893895 0.0061381111 C4 -0.1639421000 3 C10_0 C 0.0131848972 0.2731369102 0.0268258689 C3 -0.1193350000 2 C2_0 C 0.0870103227 0.3267743337 -0.6378652992 C3 0.4659746000 2 H0_0 H 0.1678122079 0.3120712604 -0.3970874291 H 0.3325750000 0 C0_0 C 0.1675091163 0.2853819758 -0.0254192347 C2 0.5043514000 1 H1_0 H -0.1994547026 0.2801947995 0.0315858491 H 0.0677642000 0 H2_0 H -0.1421436903 0.2575953852 0.1840785257 H 0.0677642000 0 H3_0 H -0.1764925442 0.2542001909 -0.1305923735 H 0.0677642000 0 H8_0 H 0.0239843816 0.2622627010 0.1893853567 H 0.1201610000 0 C3_0 C 0.1569604460 0.3394255339 -0.7488099492 C3 -0.3694294000 2 C7_0 C 0.0041519281 0.3304094896 -0.7404563566 C3 -0.1393062000 2 N2_0 N 0.2401234016 0.2858611587 0.0350769405 N -0.4826460000 1 N1_0 N 0.2440667512 0.3381215524 -0.6586218558 N 0.6580224000 2 C4_0 C 0.1429033275 0.3539751151 -0.9546153390 C3 -0.0094750000 2 C6_0 C -0.0081917159 0.3447494009 -0.9443481064 C3 -0.1201610000 2 H7_0 H -0.0516877270 0.3215519463 -0.6632566105 H 0.1201610000 0 O0_0 O 0.3011687480 0.3500667514 -0.7610668073 O1 -0.3770620000 2 O1_0 O 0.2615078146 0.3251602436 -0.4745300090 O1 -0.3770620000 2 C5_0 C 0.0613493228 0.3566073703 -1.0539254662 C3 -0.1201610000 2 H4_0 H 0.1985716812 0.3628889559 -1.0321059968 H 0.1201610000 0 H6_0 H -0.0730329589 0.3464532251 -1.0210657191 H 0.1201610000 0 H5_0 H 0.0516578803 0.3676719235 -1.2159589783 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_425 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8946770611 _cell_length_b 7.3283814875 _cell_length_c 81.8256023489 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.5737120615 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8590832385 0.0407903742 -0.6695766373 S2 -0.0456008000 3 C8_0 C -1.0102847205 0.2559449167 -0.6746300059 C3 0.4517458000 2 C11_0 C -0.9724767751 0.0660440928 -0.6492392596 C3 0.0995224000 2 N0_0 N -0.9662693415 0.3395133371 -0.6895393632 N -0.5066723000 2 C9_0 C -1.1474875957 0.3424698043 -0.6609477085 C3 -0.4854364000 2 C1_0 C -0.9111774992 -0.0832463632 -0.6371908851 C4 -0.1639421000 3 C10_0 C -1.1206409343 0.2326547661 -0.6465563339 C3 -0.1193350000 2 C2_0 C -0.9362212573 0.2583990797 -0.7045992131 C3 0.4659746000 2 H0_0 H -0.9059500481 0.4767184482 -0.6896943197 H 0.3325750000 0 C0_0 C -1.3067132457 0.5149685428 -0.6616845025 C2 0.5043514000 1 H1_0 H -0.6357946527 -0.1064783548 -0.6350767835 H 0.0677642000 0 H2_0 H -1.0205264945 -0.2125523894 -0.6415418825 H 0.0677642000 0 H3_0 H -1.0298245325 -0.0482902720 -0.6254848688 H 0.0677642000 0 H8_0 H -1.2169359503 0.2750226610 -0.6347216105 H 0.1201610000 0 C3_0 C -0.7878956828 0.3536492810 -0.7180618748 C3 -0.3694294000 2 C7_0 C -1.0536078031 0.0789313494 -0.7075280302 C3 -0.1393062000 2 N2_0 N -1.4472496186 0.6561885108 -0.6622703464 N -0.4826460000 1 N1_0 N -0.6570398527 0.5359960122 -0.7165102084 N 0.6580224000 2 C4_0 C -0.7565527501 0.2686104668 -0.7333790812 C3 -0.0094750000 2 C6_0 C -1.0248100542 -0.0014603522 -0.7227524323 C3 -0.1201610000 2 H7_0 H -1.1781404186 0.0040155624 -0.6977428773 H 0.1201610000 0 O0_0 O -0.4906574210 0.6029386582 -0.7280258992 O1 -0.3770620000 2 O1_0 O -0.7104046398 0.6247090399 -0.7035355481 O1 -0.3770620000 2 C5_0 C -0.8733690510 0.0927479070 -0.7357783901 C3 -0.1201610000 2 H4_0 H -0.6368330798 0.3448057767 -0.7431900723 H 0.1201610000 0 H6_0 H -1.1281147738 -0.1383195775 -0.7245042349 H 0.1201610000 0 H5_0 H -0.8484536095 0.0296266971 -0.7477379972 H 0.1201610000 0 H8_1 H -0.7169621448 0.2155287050 -0.6159879022 H 0.1201610000 0 C10_1 C -0.6124864221 0.2564367882 -0.6041727263 C3 -0.1193350000 2 C9_1 C -0.6276529488 0.1443009794 -0.5899416217 C3 -0.4854364000 2 C11_1 C -0.4583574266 0.4216436226 -0.6014716248 C3 0.0995224000 2 C0_1 C -0.7862518545 -0.0280083054 -0.5892174677 C2 0.5043514000 1 C8_1 C -0.4759992790 0.2279404260 -0.5762110922 C3 0.4517458000 2 S0_1 S -0.3293042312 0.4431693387 -0.5811688725 S2 -0.0456008000 3 C1_1 C -0.3950844972 0.5708850389 -0.6134343109 C4 -0.1639421000 3 N2_1 N -0.9229320841 -0.1701220199 -0.5883437587 N -0.4826460000 1 N0_1 N -0.4548091843 0.1425407265 -0.5613424377 N -0.5066723000 2 H1_1 H -0.5208707506 0.5382460293 -0.6251425812 H 0.0677642000 0 H2_1 H -0.4957967528 0.7015255447 -0.6090346453 H 0.0677642000 0 H3_1 H -0.1195189621 0.5901923887 -0.6155657142 H 0.0677642000 0 C2_1 C -0.3222770643 0.1963592864 -0.5465361460 C3 0.4659746000 2 H0_1 H -0.5559953044 0.0116325693 -0.5606806660 H 0.3325750000 0 C3_1 C -0.3418838553 0.0762443682 -0.5327221389 C3 -0.3694294000 2 C7_1 C -0.1633033945 0.3673845171 -0.5438772294 C3 -0.1393062000 2 N1_1 N -0.5032890278 -0.0997441683 -0.5334773744 N 0.6580224000 2 C4_1 C -0.2092079295 0.1295228103 -0.5174253421 C3 -0.0094750000 2 C6_1 C -0.0303232140 0.4161146918 -0.5287245087 C3 -0.1201610000 2 H7_1 H -0.1418415737 0.4647168793 -0.5538444688 H 0.1201610000 0 O0_1 O -0.6305907569 -0.1554821989 -0.5469064964 O1 -0.3770620000 2 O1_1 O -0.5191645894 -0.1945700312 -0.5208397771 O1 -0.3770620000 2 C5_1 C -0.0526192031 0.2970014921 -0.5153282416 C3 -0.1201610000 2 H4_1 H -0.2367467370 0.0349713953 -0.5073097311 H 0.1201610000 0 H6_1 H 0.0950805741 0.5484268747 -0.5273904062 H 0.1201610000 0 H5_1 H 0.0529334253 0.3343482131 -0.5034231760 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_426 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.7997582476 _cell_length_b 3.8765828698 _cell_length_c 39.1846166655 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.5641900635 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3870369986 1.1565499808 -0.9112988833 S2 -0.0456008000 3 C8_0 C 0.2850831440 1.1852500918 -0.9014290989 C3 0.4517458000 2 C11_0 C 0.3546303015 1.3401290259 -0.9521462284 C3 0.0995224000 2 N0_0 N 0.2588933221 1.0737662961 -0.8718133907 N -0.5066723000 2 C9_0 C 0.2281762487 1.3379287794 -0.9290332360 C3 -0.4854364000 2 C1_0 C 0.4169563399 1.3989040370 -0.9758842169 C4 -0.1639421000 3 C10_0 C 0.2690190898 1.4223003599 -0.9575415228 C3 -0.1193350000 2 C2_0 C 0.3022267237 0.9145707688 -0.8424839531 C3 0.4659746000 2 H0_0 H 0.1939984536 1.1010582705 -0.8708560636 H 0.3325750000 0 C0_0 C 0.1411127230 1.4043893831 -0.9281045977 C2 0.5043514000 1 H1_0 H 0.3840880876 1.5289753164 -0.9995174260 H 0.0677642000 0 H2_0 H 0.4442046037 1.1564284120 -0.9835285110 H 0.0677642000 0 H3_0 H 0.4712534239 1.5595922507 -0.9634743442 H 0.0677642000 0 H8_0 H 0.2350847437 1.5410384018 -0.9812788953 H 0.1201610000 0 C3_0 C 0.2564256047 0.8032165434 -0.8160134530 C3 -0.3694294000 2 C7_0 C 0.3917621913 0.8501221748 -0.8365185706 C3 -0.1393062000 2 N2_0 N 0.0688361069 1.4625052499 -0.9271245202 N -0.4826460000 1 N1_0 N 0.1652859011 0.8499204606 -0.8186304619 N 0.6580224000 2 C4_0 C 0.3000060787 0.6403528495 -0.7857827800 C3 -0.0094750000 2 C6_0 C 0.4333269508 0.6898042187 -0.8065212948 C3 -0.1201610000 2 H7_0 H 0.4302097898 0.9303885670 -0.8554474110 H 0.1201610000 0 O0_0 O 0.1290505777 0.7291005215 -0.7955217390 O1 -0.3770620000 2 O1_0 O 0.1233609786 1.0140140198 -0.8442423233 O1 -0.3770620000 2 C5_0 C 0.3876681835 0.5843818857 -0.7807714108 C3 -0.1201610000 2 H4_0 H 0.2622883567 0.5592126915 -0.7666228243 H 0.1201610000 0 H6_0 H 0.5023760721 0.6445161973 -0.8034121395 H 0.1201610000 0 H5_0 H 0.4197024470 0.4558431107 -0.7572456980 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_427 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 7.4903548903 _cell_length_b 8.3747329421 _cell_length_c 11.0658300403 _cell_angle_alpha 81.4639894910 _cell_angle_beta 79.2291177991 _cell_angle_gamma 116.2130479270 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3317191587 0.6765281274 0.9976007820 S2 -0.0456008000 3 C8_0 C 0.2842137095 0.4667925682 0.9678045774 C3 0.4517458000 2 C11_0 C 0.4240663659 0.7910607108 0.8364650930 C3 0.0995224000 2 N0_0 N 0.2203810373 0.3055128280 1.0567542603 N -0.5066723000 2 C9_0 C 0.3309994774 0.4856378735 0.8357443238 C3 -0.4854364000 2 C1_0 C 0.4999655660 0.9930329885 0.7956736296 C4 -0.1639421000 3 C10_0 C 0.4137090080 0.6713410251 0.7630180461 C3 -0.1193350000 2 C2_0 C 0.1491496809 0.2564370362 1.1870860048 C3 0.4659746000 2 H0_0 H 0.2231384273 0.1976933322 1.0229457807 H 0.3325750000 0 C0_0 C 0.2852644191 0.3368679670 0.7801876658 C2 0.5043514000 1 H1_0 H 0.6081845906 1.0683244827 0.8471450763 H 0.0677642000 0 H2_0 H 0.3721365406 1.0257657051 0.8116619266 H 0.0677642000 0 H3_0 H 0.5809230702 1.0448015575 0.6932298400 H 0.0677642000 0 H8_0 H 0.4644680767 0.7112630166 0.6592559153 H 0.1201610000 0 C3_0 C 0.0984881178 0.0773457346 1.2597752709 C3 -0.3694294000 2 C7_0 C 0.1213598748 0.3760991075 1.2570141471 C3 -0.1393062000 2 N2_0 N 0.2399218026 0.2147098648 0.7318174473 N -0.4826460000 1 N1_0 N 0.1297339661 -0.0545871929 1.2025480485 N 0.6580224000 2 C4_0 C 0.0200359682 0.0249662978 1.3933551036 C3 -0.0094750000 2 C6_0 C 0.0492603090 0.3229724392 1.3886016330 C3 -0.1201610000 2 H7_0 H 0.1533450039 0.5125346768 1.2081891924 H 0.1201610000 0 O0_0 O 0.0868963823 -0.2061248654 1.2715873847 O1 -0.3770620000 2 O1_0 O 0.2041179707 -0.0133245382 1.0826906803 O1 -0.3770620000 2 C5_0 C -0.0031644551 0.1463250511 1.4581802830 C3 -0.1201610000 2 H4_0 H -0.0203189027 -0.1137247674 1.4430764820 H 0.1201610000 0 H6_0 H 0.0313604309 0.4210866061 1.4373140481 H 0.1201610000 0 H5_0 H -0.0596671590 0.1061031906 1.5618189243 H 0.1201610000 0 H0_1 H 0.6975057512 0.6472302613 1.1548390155 H 0.3325750000 0 N0_1 N 0.7090160191 0.5437716187 1.1182766851 N -0.5066723000 2 C2_1 C 0.6485376810 0.3906870838 1.2140218012 C3 0.4659746000 2 C8_1 C 0.7846765947 0.5844966166 0.9888688163 C3 0.4517458000 2 C3_1 C 0.5893206355 0.3934404867 1.3445045635 C3 -0.3694294000 2 C7_1 C 0.6425450390 0.2266339457 1.1921555715 C3 -0.1393062000 2 S0_1 S 0.8061846964 0.4382936956 0.8996018962 S2 -0.0456008000 3 C9_1 C 0.8547705181 0.7596228954 0.9085976200 C3 -0.4854364000 2 N1_1 N 0.5997875918 0.5543931348 1.3798443788 N 0.6580224000 2 C4_1 C 0.5204721523 0.2364445303 1.4445144076 C3 -0.0094750000 2 C6_1 C 0.5752759307 0.0736550655 1.2919678986 C3 -0.1201610000 2 H7_1 H 0.6924834202 0.2167708013 1.0960538981 H 0.1201610000 0 C11_1 C 0.9088921035 0.6078043689 0.7565606580 C3 0.0995224000 2 C0_1 C 0.8427051320 0.9015678697 0.9575960946 C2 0.5043514000 1 C10_1 C 0.9260557558 0.7703324694 0.7772373012 C3 -0.1193350000 2 O0_1 O 0.5802098608 0.5586649283 1.4936163875 O1 -0.3770620000 2 O1_1 O 0.6296457266 0.6902706488 1.2947128191 O1 -0.3770620000 2 C5_1 C 0.5111121518 0.0768993586 1.4188108405 C3 -0.1201610000 2 H4_1 H 0.4701346193 0.2434545251 1.5415745366 H 0.1201610000 0 H6_1 H 0.5737887356 -0.0498772599 1.2708951793 H 0.1201610000 0 C1_1 C 0.9579623305 0.5618405913 0.6337800825 C4 -0.1639421000 3 N2_1 N 0.8224355565 1.0122778731 1.0032509112 N -0.4826460000 1 H8_1 H 0.9915534053 0.8972870752 0.7025407916 H 0.1201610000 0 H5_1 H 0.4556114055 -0.0451093139 1.4965210815 H 0.1201610000 0 H1_1 H 1.0769371789 0.6868957933 0.5600908365 H 0.0677642000 0 H2_1 H 0.8195970432 0.5027441290 0.5990665419 H 0.0677642000 0 H3_1 H 1.0169748272 0.4628936369 0.6431607972 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_428 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 20.5937897645 _cell_length_b 3.8588467781 _cell_length_c 15.0806011931 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.8301361542 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8231492886 0.0583935138 -0.3633425013 S2 -0.0456008000 3 C8_0 C -0.8032721029 -0.0594135848 -0.4654707461 C3 0.4517458000 2 C11_0 C -0.9046207607 -0.0783613881 -0.3954492739 C3 0.0995224000 2 N0_0 N -0.7437524587 -0.0189516312 -0.4923715538 N -0.5066723000 2 C9_0 C -0.8584082465 -0.2065655090 -0.5219271625 C3 -0.4854364000 2 C1_0 C -0.9520793830 -0.0460992799 -0.3325348220 C4 -0.1639421000 3 C10_0 C -0.9154378432 -0.2126242455 -0.4809000848 C3 -0.1193350000 2 C2_0 C -0.6847917897 0.1198072493 -0.4500654218 C3 0.4659746000 2 H0_0 H -0.7412104228 -0.1014397809 -0.5571468928 H 0.3325750000 0 C0_0 C -0.8559755590 -0.3385878520 -0.6081942426 C2 0.5043514000 1 H1_0 H -0.9603498795 0.2254977269 -0.3158925136 H 0.0677642000 0 H2_0 H -0.9333221493 -0.1803687405 -0.2686386366 H 0.0677642000 0 H3_0 H -0.9997924953 -0.1597785864 -0.3636778108 H 0.0677642000 0 H8_0 H -0.9629002345 -0.3145024002 -0.5145584782 H 0.1201610000 0 C3_0 C -0.6304385785 0.1411251964 -0.4970321065 C3 -0.3694294000 2 C7_0 C -0.6736452566 0.2473954860 -0.3606629678 C3 -0.1393062000 2 N2_0 N -0.8528355511 -0.4527646478 -0.6792856662 N -0.4826460000 1 N1_0 N -0.6341422402 0.0189342491 -0.5877838849 N 0.6580224000 2 C4_0 C -0.5695222626 0.2807570509 -0.4545470855 C3 -0.0094750000 2 C6_0 C -0.6134238373 0.3888923624 -0.3207075683 C3 -0.1201610000 2 H7_0 H -0.7122832879 0.2324936143 -0.3206167680 H 0.1201610000 0 O0_0 O -0.6862833778 -0.1314128605 -0.6277607586 O1 -0.3770620000 2 O1_0 O -0.5857034867 0.0601915330 -0.6255268948 O1 -0.3770620000 2 C5_0 C -0.5605940566 0.4060992979 -0.3673962572 C3 -0.1201610000 2 H4_0 H -0.5297052123 0.2823600745 -0.4926236219 H 0.1201610000 0 H6_0 H -0.6075944858 0.4840520207 -0.2516655885 H 0.1201610000 0 H5_0 H -0.5130883349 0.5153897707 -0.3361577788 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_429 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 15.1972449454 _cell_length_b 22.3326541831 _cell_length_c 7.1353627961 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2047541853 0.3792227563 0.8669637689 S2 -0.0456008000 3 C8_0 C -0.3162081132 0.3655002890 0.8783249340 C3 0.4517458000 2 C11_0 C -0.2194341541 0.4557939986 0.8364732013 C3 0.0995224000 2 N0_0 N -0.3561231255 0.3112546738 0.9047488578 N -0.5066723000 2 C9_0 C -0.3632979844 0.4193366590 0.8583361175 C3 -0.4854364000 2 C1_0 C -0.1406862556 0.4954939256 0.8227869544 C4 -0.1639421000 3 C10_0 C -0.3070098392 0.4701267070 0.8346349600 C3 -0.1193350000 2 C2_0 C -0.3236669554 0.2556850572 0.9485045436 C3 0.4659746000 2 H0_0 H -0.4243244397 0.3106466901 0.8968582373 H 0.3325750000 0 C0_0 C -0.4557775106 0.4216778619 0.8716043029 C2 0.5043514000 1 H1_0 H -0.0967220684 0.4824353761 0.7075302005 H 0.0677642000 0 H2_0 H -0.1018015483 0.4946095286 0.9530008775 H 0.0677642000 0 H3_0 H -0.1613546492 0.5418404829 0.7978094559 H 0.0677642000 0 H8_0 H -0.3325643292 0.5155124992 0.8220889376 H 0.1201610000 0 C3_0 C -0.3833251526 0.2070937912 0.9839077452 C3 -0.3694294000 2 C7_0 C -0.2328852840 0.2424737485 0.9616463244 C3 -0.1393062000 2 N2_0 N -0.5325895454 0.4224261950 0.8867960306 N -0.4826460000 1 N1_0 N -0.4768766649 0.2139023957 0.9767973730 N 0.6580224000 2 C4_0 C -0.3519847157 0.1496798021 1.0293952357 C3 -0.0094750000 2 C6_0 C -0.2035033580 0.1852771968 1.0027530468 C3 -0.1201610000 2 H7_0 H -0.1836801449 0.2770368458 0.9381124393 H 0.1201610000 0 O0_0 O -0.5094637299 0.2639190998 0.9269248502 O1 -0.3770620000 2 O1_0 O -0.5252441031 0.1709475154 1.0186942972 O1 -0.3770620000 2 C5_0 C -0.2628086114 0.1384102475 1.0369963899 C3 -0.1201610000 2 H4_0 H -0.4004405272 0.1152110662 1.0597143315 H 0.1201610000 0 H6_0 H -0.1329232754 0.1771194367 1.0069675489 H 0.1201610000 0 H5_0 H -0.2385872764 0.0937069463 1.0692053107 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_430 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 29.2501191805 _cell_length_b 3.9009223714 _cell_length_c 20.8321866929 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2770555271 0.5971928652 0.5329979981 S2 -0.0456008000 3 C8_0 C 0.2191904392 0.6584157181 0.5225137566 C3 0.4517458000 2 C11_0 C 0.2700207653 0.4306089807 0.6097058031 C3 0.0995224000 2 N0_0 N 0.1978047986 0.7799564803 0.4684311188 N -0.5066723000 2 C9_0 C 0.1952841029 0.5482026960 0.5772777221 C3 -0.4854364000 2 C1_0 C 0.3109581183 0.3207003495 0.6472426794 C4 -0.1639421000 3 C10_0 C 0.2247591720 0.4201286678 0.6264306008 C3 -0.1193350000 2 C2_0 C 0.2143244845 0.9308457409 0.4137238461 C3 0.4659746000 2 H0_0 H 0.1625317303 0.7550267102 0.4666084097 H 0.3325750000 0 C0_0 C 0.1472379977 0.5639137292 0.5816218458 C2 0.5043514000 1 H1_0 H 0.3341853922 0.5359777289 0.6574228878 H 0.0677642000 0 H2_0 H 0.3309812710 0.1272946022 0.6211159106 H 0.0677642000 0 H3_0 H 0.2999385179 0.2127794421 0.6933075475 H 0.0677642000 0 H8_0 H 0.2118458481 0.3257532812 0.6721953890 H 0.1201610000 0 C3_0 C 0.1835140826 1.0266411571 0.3631080632 C3 -0.3694294000 2 C7_0 C 0.2611130617 1.0042806210 0.4037606794 C3 -0.1393062000 2 N2_0 N 0.1072709947 0.5789784407 0.5835611996 N -0.4826460000 1 N1_0 N 0.1353747484 0.9645206388 0.3658783102 N 0.6580224000 2 C4_0 C 0.1998060618 1.1856456871 0.3069146177 C3 -0.0094750000 2 C6_0 C 0.2763367084 1.1573279835 0.3478082193 C3 -0.1201610000 2 H7_0 H 0.2862238596 0.9454079832 0.4406361768 H 0.1201610000 0 O0_0 O 0.1187297942 0.8129074047 0.4144718060 O1 -0.3770620000 2 O1_0 O 0.1105230685 1.0575016899 0.3203674809 O1 -0.3770620000 2 C5_0 C 0.2457777411 1.2487428984 0.2986701936 C3 -0.1201610000 2 H4_0 H 0.1746278254 1.2544166314 0.2707594149 H 0.1201610000 0 H6_0 H 0.3125877096 1.2108098204 0.3423764516 H 0.1201610000 0 H5_0 H 0.2586660543 1.3707674292 0.2553134735 H 0.1201610000 0 O1_1 O 0.3670071719 0.1221105433 0.5089718555 O1 -0.3770620000 2 N1_1 N 0.3876639981 0.2992162857 0.4681647274 N 0.6580224000 2 O0_1 O 0.3672360641 0.4138280479 0.4189839135 O1 -0.3770620000 2 C3_1 C 0.4351998929 0.3701695077 0.4766241991 C3 -0.3694294000 2 C2_1 C 0.4623031801 0.5387082216 0.4285770388 C3 0.4659746000 2 C4_1 C 0.4550922926 0.2527225205 0.5340498013 C3 -0.0094750000 2 N0_1 N 0.4422434420 0.6587148017 0.3735344903 N -0.5066723000 2 C7_1 C 0.5096089216 0.5666614205 0.4412740539 C3 -0.1393062000 2 C5_1 C 0.5012177724 0.2924212411 0.5452195471 C3 -0.1201610000 2 H4_1 H 0.4327837181 0.1261972431 0.5683831910 H 0.1201610000 0 C8_1 C 0.4602715945 0.8128682470 0.3199918965 C3 0.4517458000 2 H0_1 H 0.4075190305 0.6054872591 0.3728142451 H 0.3325750000 0 C6_1 C 0.5284687400 0.4471456379 0.4978494828 C3 -0.1201610000 2 H7_1 H 0.5326033007 0.6815272642 0.4064345284 H 0.1201610000 0 H5_1 H 0.5168217620 0.1988639053 0.5892477624 H 0.1201610000 0 S0_1 S 0.5157802904 0.9522457545 0.3100633120 S2 -0.0456008000 3 C9_1 C 0.4345356357 0.8815506100 0.2644843468 C3 -0.4854364000 2 H6_1 H 0.5650554330 0.4751022675 0.5055831624 H 0.1201610000 0 C11_1 C 0.5056316671 1.0936547588 0.2323164910 C3 0.0995224000 2 C0_1 C 0.3882844504 0.7842916235 0.2581194469 C2 0.5043514000 1 C10_1 C 0.4609234114 1.0427189729 0.2152766424 C3 -0.1193350000 2 C1_1 C 0.5441185251 1.2371745597 0.1936949068 C4 -0.1639421000 3 N2_1 N 0.3500859441 0.6970221641 0.2536997429 N -0.4826460000 1 H8_1 H 0.4463274881 1.1139771622 0.1690372068 H 0.1201610000 0 H1_1 H 0.5699568559 1.0399050350 0.1828213935 H 0.0677642000 0 H2_1 H 0.5618753795 1.4440636763 0.2193048434 H 0.0677642000 0 H3_1 H 0.5309679349 1.3381435827 0.1481774760 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_431 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9641005084 _cell_length_b 7.2224938856 _cell_length_c 82.5457855936 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5454720119 1.1375588922 0.7043941457 S2 -0.0456008000 3 C8_0 C 0.7030088140 1.3533152950 0.6994468607 C3 0.4517458000 2 C11_0 C 0.6653576060 1.1589201279 0.7245714359 C3 0.0995224000 2 N0_0 N 0.6865717575 1.4409555379 0.6847466181 N -0.5066723000 2 C9_0 C 0.8526991813 1.4361834450 0.7130548248 C3 -0.4854364000 2 C1_0 C 0.5860626431 1.0120078584 0.7366641891 C4 -0.1639421000 3 C10_0 C 0.8268213798 1.3235319518 0.7271866267 C3 -0.1193350000 2 C2_0 C 0.5500331109 1.3901841859 0.6701808651 C3 0.4659746000 2 H0_0 H 0.7866393652 1.5737184023 0.6841789141 H 0.3325750000 0 C0_0 C 1.0126903521 1.6099317085 0.7125003830 C2 0.5043514000 1 H1_0 H 0.7230910846 0.8829163990 0.7341152567 H 0.0677642000 0 H2_0 H 0.3165911459 0.9774906962 0.7365439765 H 0.0677642000 0 H3_0 H 0.6532093399 1.0612091325 0.7488328800 H 0.0677642000 0 H8_0 H 0.9265606658 1.3644907882 0.7389160204 H 0.1201610000 0 C3_0 C 0.5591433924 1.5165593463 0.6567687945 C3 -0.3694294000 2 C7_0 C 0.3963670295 1.2164404568 0.6673958716 C3 -0.1393062000 2 N2_0 N 1.1496452405 1.7535459074 0.7118491172 N -0.4826460000 1 N1_0 N 0.7183799472 1.6945078139 0.6576469564 N 0.6580224000 2 C4_0 C 0.4169165178 1.4679350437 0.6417549687 C3 -0.0094750000 2 C6_0 C 0.2583598976 1.1712383547 0.6525074811 C3 -0.1201610000 2 H7_0 H 0.3856820032 1.1138233429 0.6770184099 H 0.1201610000 0 O0_0 O 0.8524583693 1.7470449569 0.6708338856 O1 -0.3770620000 2 O1_0 O 0.7263866951 1.7942212131 0.6453209998 O1 -0.3770620000 2 C5_0 C 0.2674318194 1.2972152532 0.6395414490 C3 -0.1201610000 2 H4_0 H 0.4276430011 1.5694216485 0.6320378134 H 0.1201610000 0 H6_0 H 0.1385547381 1.0365354706 0.6510096099 H 0.1201610000 0 H5_0 H 0.1581639584 1.2610155516 0.6278676770 H 0.1201610000 0 H3_1 H 1.1022181441 0.8661326000 0.6231485097 H 0.0677642000 0 C1_1 C 1.2115567523 0.9034011134 0.6113826923 C4 -0.1639421000 3 C11_1 C 1.1452979787 0.7517399136 0.5995676047 C3 0.0995224000 2 H1_1 H 1.0986879151 1.0338877017 0.6072411907 H 0.0677642000 0 H2_1 H 1.4826586752 0.9282678914 0.6129929278 H 0.0677642000 0 S0_1 S 1.2750809897 0.7695697286 0.5795035956 S2 -0.0456008000 3 C10_1 C 0.9837658811 0.5870304120 0.6022271873 C3 -0.1193350000 2 C8_1 C 1.1204469426 0.5529368994 0.5746572207 C3 0.4517458000 2 C9_1 C 0.9647373330 0.4720353899 0.5882029309 C3 -0.4854364000 2 H8_1 H 0.8753199777 0.5488461544 0.6138609795 H 0.1201610000 0 N0_1 N 1.1429664887 0.4630070002 0.5600879079 N -0.5066723000 2 C0_1 C 0.8013082025 0.2993442394 0.5874946618 C2 0.5043514000 1 C2_1 C 1.2813740706 0.5122989041 0.5455267932 C3 0.4659746000 2 H0_1 H 1.0437610092 0.3300091434 0.5596100455 H 0.3325750000 0 N2_1 N 0.6613980180 0.1567918316 0.5865507676 N -0.4826460000 1 C3_1 C 1.2719443457 0.3848563611 0.5321799695 C3 -0.3694294000 2 C7_1 C 1.4368007238 0.6854100987 0.5426740062 C3 -0.1393062000 2 N1_1 N 1.1113951927 0.2072979576 0.5331611677 N 0.6580224000 2 C4_1 C 1.4147377531 0.4321146148 0.5171559587 C3 -0.0094750000 2 C6_1 C 1.5774184843 0.7288640220 0.5277927377 C3 -0.1201610000 2 H7_1 H 1.4477982424 0.7886779908 0.5522432526 H 0.1201610000 0 O0_1 O 0.9789377748 0.1554311491 0.5463963118 O1 -0.3770620000 2 O1_1 O 1.1007025447 0.1069119655 0.5208752442 O1 -0.3770620000 2 C5_1 C 1.5678596921 0.6018651825 0.5149041319 C3 -0.1201610000 2 H4_1 H 1.4019240760 0.3317408681 0.5073696503 H 0.1201610000 0 H6_1 H 1.6989776433 0.8631260379 0.5262451560 H 0.1201610000 0 H5_1 H 1.6800430948 0.6353524164 0.5032312688 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_432 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.3398630552 _cell_length_b 3.8685360069 _cell_length_c 30.0466300078 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.5885379718 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8518456451 0.0587950333 0.4130155334 S2 -0.0456008000 3 C8_0 C -0.8330036103 -0.0870688340 0.4657174937 C3 0.4517458000 2 C11_0 C -0.9345410056 -0.0481005193 0.4188703486 C3 0.0995224000 2 N0_0 N -0.7731628501 -0.0847322826 0.4864410804 N -0.5066723000 2 C9_0 C -0.8895598918 -0.2190662376 0.4867043822 C3 -0.4854364000 2 C1_0 C -0.9827470575 0.0237770799 0.3829874605 C4 -0.1639421000 3 C10_0 C -0.9465619787 -0.1934377573 0.4596003541 C3 -0.1193350000 2 C2_0 C -0.7121331834 0.0263804038 0.4734631458 C3 0.4659746000 2 H0_0 H -0.7720724517 -0.1858773250 0.5184733376 H 0.3325750000 0 C0_0 C -0.8882064383 -0.3693715299 0.5293247385 C2 0.5043514000 1 H1_0 H -0.9660902087 -0.0811320639 0.3508853619 H 0.0677642000 0 H2_0 H -0.9901754159 0.3029245330 0.3788244764 H 0.0677642000 0 H3_0 H -1.0301937219 -0.0928051093 0.3920127705 H 0.0677642000 0 H8_0 H -0.9951000844 -0.2805614292 0.4699032277 H 0.1201610000 0 C3_0 C -0.6573546899 -0.0165239417 0.5028537720 C3 -0.3694294000 2 C7_0 C -0.6989791638 0.1825731864 0.4317650618 C3 -0.1393062000 2 N2_0 N -0.8863090513 -0.5013983197 0.5643862611 N -0.4826460000 1 N1_0 N -0.6626772393 -0.1913075025 0.5448233927 N 0.6580224000 2 C4_0 C -0.5945222061 0.1028232778 0.4906045920 C3 -0.0094750000 2 C6_0 C -0.6365495568 0.2952483183 0.4202192844 C3 -0.1201610000 2 H7_0 H -0.7383808755 0.2167588402 0.4078666335 H 0.1201610000 0 O0_0 O -0.6118199022 -0.2498754556 0.5666313644 O1 -0.3770620000 2 O1_0 O -0.7185771759 -0.2892700278 0.5588117974 O1 -0.3770620000 2 C5_0 C -0.5838210861 0.2591976020 0.4499167631 C3 -0.1201610000 2 H4_0 H -0.5551019048 0.0680620223 0.5144253273 H 0.1201610000 0 H6_0 H -0.6290646383 0.4153447392 0.3877177144 H 0.1201610000 0 H5_0 H -0.5349532225 0.3524765249 0.4410675527 H 0.1201610000 0 O0_1 O -0.8933618362 0.4691717297 0.3204657814 O1 -0.3770620000 2 N1_1 N -0.8421143300 0.4171919469 0.2983309515 N 0.6580224000 2 O1_1 O -0.7864786016 0.5126518995 0.3124876268 O1 -0.3770620000 2 C3_1 C -0.8467588740 0.2504200437 0.2558657069 C3 -0.3694294000 2 C2_1 C -0.7914115479 0.2112678637 0.2263857023 C3 0.4659746000 2 C4_1 C -0.9095396754 0.1366324987 0.2432464277 C3 -0.0094750000 2 N0_1 N -0.7306490831 0.3231898746 0.2392708840 N -0.5066723000 2 C7_1 C -0.8037570379 0.0587193160 0.1844990168 C3 -0.1393062000 2 C5_1 C -0.9195464955 -0.0122586254 0.2021496674 C3 -0.1201610000 2 H4_1 H -0.9495918400 0.1706736241 0.2669598923 H 0.1201610000 0 C8_1 C -0.6710753364 0.3332862720 0.2176803866 C3 0.4517458000 2 H0_1 H -0.7319834678 0.4208419797 0.2714761981 H 0.3325750000 0 C6_1 C -0.8660685749 -0.0494739848 0.1726753522 C3 -0.1201610000 2 H7_1 H -0.7639876683 0.0251607198 0.1604934592 H 0.1201610000 0 H5_1 H -0.9684912935 -0.0962498940 0.1925481650 H 0.1201610000 0 S0_1 S -0.6527711243 0.1913990604 0.1645471248 S2 -0.0456008000 3 C9_1 C -0.6146250784 0.4698521191 0.2377999037 C3 -0.4854364000 2 H6_1 H -0.8731683133 -0.1588261574 0.1396519007 H 0.1201610000 0 C11_1 C -0.5703678808 0.3048821238 0.1690027579 C3 0.0995224000 2 C0_1 C -0.6169812525 0.6141162902 0.2808209007 C2 0.5043514000 1 C10_1 C -0.5579375941 0.4508010060 0.2095891048 C3 -0.1193350000 2 C1_1 C -0.5238578081 0.2326970277 0.1316494688 C4 -0.1639421000 3 N2_1 N -0.6217606571 0.7359442126 0.3164147598 N -0.4826460000 1 H8_1 H -0.5096350489 0.5443515888 0.2191729691 H 0.1201610000 0 H1_1 H -0.5416592328 0.3410724579 0.1001843607 H 0.0677642000 0 H2_1 H -0.4754701122 0.3415990434 0.1392795663 H 0.0677642000 0 H3_1 H -0.5178649850 -0.0470071839 0.1268099930 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_433 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.7410283585 _cell_length_b 3.8478319011 _cell_length_c 41.5275173969 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8393860183 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1579706524 0.3255107383 0.1712557848 S2 -0.0456008000 3 C8_0 C -0.0484208864 0.4711154751 0.1642254800 C3 0.4517458000 2 C11_0 C -0.1560163632 0.4431234500 0.2115934360 C3 0.0995224000 2 N0_0 N 0.0008124335 0.4233504468 0.1360372522 N -0.5066723000 2 C9_0 C -0.0122011958 0.6082752212 0.1923690703 C3 -0.4854364000 2 C1_0 C -0.2368619857 0.3838652232 0.2330055633 C4 -0.1639421000 3 C10_0 C -0.0743178655 0.5879930777 0.2192078943 C3 -0.1193350000 2 C2_0 C -0.0303724440 0.3938751979 0.1052392833 C3 0.4659746000 2 H0_0 H 0.0690846638 0.3668696628 0.1376239470 H 0.3325750000 0 C0_0 C 0.0749740697 0.7586003610 0.1928493680 C2 0.5043514000 1 H1_0 H -0.2968223361 0.5207430102 0.2241381251 H 0.0677642000 0 H2_0 H -0.2224465823 0.4721329109 0.2574742348 H 0.0677642000 0 H3_0 H -0.2539393281 0.1064880674 0.2342040135 H 0.0677642000 0 H8_0 H -0.0592372896 0.6849196693 0.2431197611 H 0.1201610000 0 C3_0 C 0.0256875970 0.2492529491 0.0801213228 C3 -0.3694294000 2 C7_0 C -0.1179749756 0.5070493691 0.0967887721 C3 -0.1393062000 2 N2_0 N 0.1465475485 0.8908528897 0.1925389402 N -0.4826460000 1 N1_0 N 0.1145052272 0.1140945339 0.0860424680 N 0.6580224000 2 C4_0 C -0.0058478478 0.2249842650 0.0484749500 C3 -0.0094750000 2 C6_0 C -0.1477718839 0.4817054068 0.0655024521 C3 -0.1201610000 2 H7_0 H -0.1621246767 0.6253782266 0.1150600619 H 0.1201610000 0 O0_0 O 0.1535736784 -0.0607623856 0.0645363929 O1 -0.3770620000 2 O1_0 O 0.1508768871 0.1711557991 0.1128140996 O1 -0.3770620000 2 C5_0 C -0.0916040915 0.3398258746 0.0410679060 C3 -0.1201610000 2 H4_0 H 0.0394615891 0.1121060223 0.0303203968 H 0.1201610000 0 H6_0 H -0.2151450977 0.5791148021 0.0600257041 H 0.1201610000 0 H5_0 H -0.1152763571 0.3213502055 0.0164642117 H 0.1201610000 0 O1_1 O -0.3513970533 -0.0697414964 0.1846916240 O1 -0.3770620000 2 N1_1 N -0.3887412292 -0.2369045407 0.1628264466 N 0.6580224000 2 O0_1 O -0.3505595474 -0.2807314098 0.1355997298 O1 -0.3770620000 2 C3_1 C -0.4775503996 -0.3778562669 0.1688113725 C3 -0.3694294000 2 C2_1 C -0.5316685428 -0.5147389779 0.1435570226 C3 0.4659746000 2 C4_1 C -0.5111344800 -0.3679220988 0.2007316312 C3 -0.0094750000 2 N0_1 N -0.4983529779 -0.5312626803 0.1125080902 N -0.5066723000 2 C7_1 C -0.6196271737 -0.6337453445 0.1521663283 C3 -0.1393062000 2 C5_1 C -0.5970086813 -0.4894672327 0.2082686916 C3 -0.1201610000 2 H4_1 H -0.4673826995 -0.2608216425 0.2190202701 H 0.1201610000 0 C8_1 C -0.5451707515 -0.5789161380 0.0844694135 C3 0.4517458000 2 H0_1 H -0.4301300227 -0.4714336004 0.1107405346 H 0.3325750000 0 C6_1 C -0.6514953323 -0.6220856830 0.1837082539 C3 -0.1201610000 2 H7_1 H -0.6625169351 -0.7449057544 0.1337595963 H 0.1201610000 0 H5_1 H -0.6221547233 -0.4821798246 0.2330875999 H 0.1201610000 0 S0_1 S -0.6546866058 -0.4369637140 0.0780011816 S2 -0.0456008000 3 C9_1 C -0.5064242947 -0.7134489533 0.0561040998 C3 -0.4854364000 2 H6_1 H -0.7191899081 -0.7227711725 0.1892016367 H 0.1201610000 0 C11_1 C -0.6495949374 -0.5550396944 0.0376609098 C3 0.0995224000 2 C0_1 C -0.4188417641 -0.8609522974 0.0546013523 C2 0.5043514000 1 C10_1 C -0.5668979051 -0.6957997383 0.0296924366 C3 -0.1193350000 2 C1_1 C -0.7283019920 -0.5049136218 0.0161897929 C4 -0.1639421000 3 N2_1 N -0.3471145556 -0.9919691007 0.0533511589 N -0.4826460000 1 H8_1 H -0.5500522281 -0.7886252851 0.0056064794 H 0.1201610000 0 H1_1 H -0.7900003286 -0.6256957471 0.0263771040 H 0.0677642000 0 H2_1 H -0.7127008233 -0.6229287483 -0.0073242161 H 0.0677642000 0 H3_1 H -0.7427583232 -0.2282402344 0.0124518860 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_434 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.4404558812 _cell_length_b 3.8596131008 _cell_length_c 15.2620898294 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.2232150354 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9109683530 0.8094614512 -0.6921588030 S2 -0.0456008000 3 C8_0 C -0.9014989145 0.6899184667 -0.8021901613 C3 0.4517458000 2 C11_0 C -0.9522124724 0.6707709015 -0.6848410831 C3 0.0995224000 2 N0_0 N -0.8717809479 0.7334508468 -0.8576312230 N -0.5066723000 2 C9_0 C -0.9296102484 0.5417763929 -0.8314632181 C3 -0.4854364000 2 C1_0 C -0.9758385836 0.7030739115 -0.6002015949 C4 -0.1639421000 3 C10_0 C -0.9581627024 0.5354052000 -0.7638275319 C3 -0.1193350000 2 C2_0 C -0.8417822741 0.8722778316 -0.8445349019 C3 0.4659746000 2 H0_0 H -0.8713094119 0.6609790368 -0.9233495007 H 0.3325750000 0 C0_0 C -0.9285421785 0.4108251760 -0.9179166641 C2 0.5043514000 1 H1_0 H -0.9997213446 0.5793884639 -0.6074353190 H 0.0677642000 0 H2_0 H -0.9807453488 0.9749613883 -0.5813200939 H 0.0677642000 0 H3_0 H -0.9656463014 0.5773488138 -0.5455501076 H 0.0677642000 0 H8_0 H -0.9822032694 0.4286888446 -0.7736706151 H 0.1201610000 0 C3_0 C -0.8154953941 0.9150437213 -0.9183096295 C3 -0.3694294000 2 C7_0 C -0.8348325102 0.9793652281 -0.7606899343 C3 -0.1393062000 2 N2_0 N -0.9268230930 0.2993215393 -0.9899015153 N -0.4826460000 1 N1_0 N -0.8186739397 0.8080746184 -1.0067825352 N 0.6580224000 2 C4_0 C -0.7846715634 1.0618271514 -0.9064824930 C3 -0.0094750000 2 C6_0 C -0.8042872519 1.1234542625 -0.7505989902 C3 -0.1201610000 2 H7_0 H -0.8532540896 0.9430752266 -0.7015941840 H 0.1201610000 0 O0_0 O -0.8449913711 0.6523776632 -1.0208651854 O1 -0.3770620000 2 O1_0 O -0.7952604003 0.8669952474 -1.0681509571 O1 -0.3770620000 2 C5_0 C -0.7788947326 1.1662179619 -0.8236281887 C3 -0.1201610000 2 H4_0 H -0.7656319940 1.0886315120 -0.9646422354 H 0.1201610000 0 H6_0 H -0.8002052384 1.2020479128 -0.6845679404 H 0.1201610000 0 H5_0 H -0.7548961590 1.2788651543 -0.8151732690 H 0.1201610000 0 H1_1 H -0.7484711547 1.0284171372 -0.6166747590 H 0.0677642000 0 C1_1 C -0.7253512610 1.1582225504 -0.6466835825 C4 -0.1639421000 3 C11_1 C -0.7008453887 1.1571653693 -0.5829769461 C3 0.0995224000 2 H2_1 H -0.7316387869 1.4229252241 -0.6647845153 H 0.0677642000 0 H3_1 H -0.7149973098 1.0220346277 -0.7080483477 H 0.0677642000 0 S0_1 S -0.6605892379 1.3129553743 -0.6148775682 S2 -0.0456008000 3 C10_1 C -0.7047256264 1.0306526088 -0.4982708805 C3 -0.1193350000 2 C8_1 C -0.6484888455 1.2083509846 -0.5141287811 C3 0.4517458000 2 C9_1 C -0.6751671796 1.0570269413 -0.4577386477 C3 -0.4854364000 2 H8_1 H -0.7275994752 0.9088010227 -0.4657200168 H 0.1201610000 0 N0_1 N -0.6180698084 1.2914737373 -0.4898123188 N -0.5066723000 2 C0_1 C -0.6732188661 0.9369648080 -0.3715020172 C2 0.5043514000 1 C2_1 C -0.5887001751 1.3754663519 -0.5439009976 C3 0.4659746000 2 H0_1 H -0.6168227495 1.3296778416 -0.4234558897 H 0.3325750000 0 N2_1 N -0.6723810107 0.8295623429 -0.3000657211 N -0.4826460000 1 C3_1 C -0.5617637272 1.5427338458 -0.5096582883 C3 -0.3694294000 2 C7_1 C -0.5835881359 1.3005167339 -0.6354595829 C3 -0.1393062000 2 N1_1 N -0.5636881570 1.6331633405 -0.4178541267 N 0.6580224000 2 C4_1 C -0.5321382342 1.6319234137 -0.5658423205 C3 -0.0094750000 2 C6_1 C -0.5542381392 1.3902514479 -0.6897018559 C3 -0.1201610000 2 H7_1 H -0.6024990197 1.1580241611 -0.6642525683 H 0.1201610000 0 O0_1 O -0.5879434231 1.5222815868 -0.3626791630 O1 -0.3770620000 2 O1_1 O -0.5413319528 1.8193108921 -0.3946425055 O1 -0.3770620000 2 C5_1 C -0.5282915834 1.5582586619 -0.6552707823 C3 -0.1201610000 2 H4_1 H -0.5125273458 1.7618752155 -0.5370286057 H 0.1201610000 0 H6_1 H -0.5517671272 1.3284166550 -0.7599654300 H 0.1201610000 0 H5_1 H -0.5051944035 1.6272821013 -0.6979539323 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_435 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.4787343083 _cell_length_b 8.4081749126 _cell_length_c 15.5017885539 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.1423584867 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0514029083 0.4461328571 0.3673923934 S2 -0.0456008000 3 C8_0 C 0.0624380423 0.6061031409 0.3437338510 C3 0.4517458000 2 C11_0 C -0.1664638711 0.5517797188 0.4450708789 C3 0.0995224000 2 N0_0 N 0.1841120959 0.6101667689 0.2828824718 N -0.5066723000 2 C9_0 C 0.0089052055 0.7383142596 0.3937520517 C3 -0.4854364000 2 C1_0 C -0.2926210966 0.4725601693 0.4966272847 C4 -0.1639421000 3 C10_0 C -0.1208388236 0.7050661544 0.4509703200 C3 -0.1193350000 2 C2_0 C 0.2675449146 0.4894055754 0.2431304412 C3 0.4659746000 2 H0_0 H 0.2239335592 0.7206387324 0.2620980862 H 0.3325750000 0 C0_0 C 0.0799162566 0.8859149286 0.3896284938 C2 0.5043514000 1 H1_0 H -0.2615740884 0.3644270312 0.5289429077 H 0.0677642000 0 H2_0 H -0.3717739025 0.4372406475 0.4554492157 H 0.0677642000 0 H3_0 H -0.3438865465 0.5554964821 0.5464836089 H 0.0677642000 0 H8_0 H -0.1751318819 0.7920031923 0.4965036351 H 0.1201610000 0 C3_0 C 0.3832906864 0.5232089780 0.1743386037 C3 -0.3694294000 2 C7_0 C 0.2464668756 0.3283501389 0.2674625540 C3 -0.1393062000 2 N2_0 N 0.1402166054 1.0079602432 0.3864396017 N -0.4826460000 1 N1_0 N 0.4199064591 0.6817218410 0.1453274094 N 0.6580224000 2 C4_0 C 0.4677466505 0.3999865183 0.1321377980 C3 -0.0094750000 2 C6_0 C 0.3312672642 0.2091388270 0.2254386982 C3 -0.1201610000 2 H7_0 H 0.1652711942 0.2951486761 0.3219134103 H 0.1201610000 0 O0_0 O 0.3547171310 0.7985772781 0.1855384765 O1 -0.3770620000 2 O1_0 O 0.5149563253 0.7030174359 0.0814160653 O1 -0.3770620000 2 C5_0 C 0.4417469218 0.2437829003 0.1568611068 C3 -0.1201610000 2 H4_0 H 0.5539415627 0.4327268214 0.0805333905 H 0.1201610000 0 H6_0 H 0.3115348721 0.0870082512 0.2473900126 H 0.1201610000 0 H5_0 H 0.5068568747 0.1485302609 0.1241820806 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_436 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9165585649 _cell_length_b 20.9623349546 _cell_length_c 14.3668081661 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7020719596 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5601491194 0.7086449120 0.4115222870 S2 -0.0456008000 3 C8_0 C -0.7067209406 0.7337563534 0.3045965348 C3 0.4517458000 2 C11_0 C -0.6287094181 0.6288871027 0.3862260022 C3 0.0995224000 2 N0_0 N -0.7340427605 0.7953852448 0.2730943777 N -0.5066723000 2 C9_0 C -0.8099459611 0.6809937652 0.2513954823 C3 -0.4854364000 2 C1_0 C -0.5414435874 0.5791632557 0.4563296502 C4 -0.1639421000 3 C10_0 C -0.7642846143 0.6219517671 0.2990822179 C3 -0.1193350000 2 C2_0 C -0.6351518780 0.8522923140 0.3107176039 C3 0.4659746000 2 H0_0 H -0.8516432830 0.8019352146 0.2092221308 H 0.3325750000 0 C0_0 C -0.9440940835 0.6865154455 0.1608557833 C2 0.5043514000 1 H1_0 H -0.7727513356 0.5601572659 0.4898457837 H 0.0677642000 0 H2_0 H -0.3751004373 0.5978912441 0.5110547766 H 0.0677642000 0 H3_0 H -0.4097452584 0.5390968648 0.4225726345 H 0.0677642000 0 H8_0 H -0.8323681362 0.5758723976 0.2697766586 H 0.1201610000 0 C3_0 C -0.7139765499 0.9110164172 0.2640404020 C3 -0.3694294000 2 C7_0 C -0.4554488206 0.8572862387 0.3955629723 C3 -0.1393062000 2 N2_0 N -1.0570740085 0.6912238697 0.0858226423 N -0.4826460000 1 N1_0 N -0.9092982473 0.9133194407 0.1803724222 N 0.6580224000 2 C4_0 C -0.6090153758 0.9699423876 0.3008817531 C3 -0.0094750000 2 C6_0 C -0.3554545410 0.9157893854 0.4303852842 C3 -0.1201610000 2 H7_0 H -0.3870617766 0.8151522066 0.4354371695 H 0.1201610000 0 O0_0 O -0.9945013102 0.8616192829 0.1405249781 O1 -0.3770620000 2 O1_0 O -0.9968260750 0.9661045528 0.1480336646 O1 -0.3770620000 2 C5_0 C -0.4290280788 0.9728374763 0.3830536505 C3 -0.1201610000 2 H4_0 H -0.6726008143 1.0127194585 0.2619136217 H 0.1201610000 0 H6_0 H -0.2126071072 0.9162838893 0.4952946887 H 0.1201610000 0 H5_0 H -0.3446604507 1.0186298037 0.4103822463 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_437 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9809075010 _cell_length_b 7.3655404192 _cell_length_c 27.2512574930 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.4267615455 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3342990685 0.7812533731 0.5387507395 S2 -0.0456008000 3 C8_0 C -0.3704000177 0.6220137855 0.5811903039 C3 0.4517458000 2 C11_0 C -0.1917086714 0.7503364259 0.5531614120 C3 0.0995224000 2 N0_0 N -0.4764300920 0.5724944022 0.5913563449 N -0.5066723000 2 C9_0 C -0.2734353387 0.5480235831 0.6057855062 C3 -0.4854364000 2 C1_0 C -0.1079298683 0.8491785462 0.5254922035 C4 -0.1639421000 3 C10_0 C -0.1729164780 0.6236391635 0.5895139858 C3 -0.1193350000 2 C2_0 C -0.5789631326 0.6039462003 0.5669273012 C3 0.4659746000 2 H0_0 H -0.4842425706 0.4958647143 0.6228238965 H 0.3325750000 0 C0_0 C -0.2765584259 0.4056817023 0.6400797186 C2 0.5043514000 1 H1_0 H -0.0237884248 0.8222328805 0.5427458100 H 0.0677642000 0 H2_0 H -0.1209641124 0.9967149728 0.5254221987 H 0.0677642000 0 H3_0 H -0.1103115671 0.8044170040 0.4869387109 H 0.0677642000 0 H8_0 H -0.0899760859 0.5786191986 0.6033279329 H 0.1201610000 0 C3_0 C -0.6793292375 0.5456330815 0.5878534659 C3 -0.3694294000 2 C7_0 C -0.5924530366 0.6930615825 0.5209310761 C3 -0.1393062000 2 N2_0 N -0.2797456667 0.2849435662 0.6679786657 N -0.4826460000 1 N1_0 N -0.6780696527 0.4604524750 0.6352788138 N 0.6580224000 2 C4_0 C -0.7849091023 0.5697062078 0.5624103062 C3 -0.0094750000 2 C6_0 C -0.6973333113 0.7168097960 0.4967707336 C3 -0.1201610000 2 H7_0 H -0.5199785232 0.7412747399 0.5030521530 H 0.1201610000 0 O0_0 O -0.5848838529 0.4155889096 0.6573737638 O1 -0.3770620000 2 O1_0 O -0.7680750658 0.4322644565 0.6540693651 O1 -0.3770620000 2 C5_0 C -0.7945472568 0.6532460296 0.5168987985 C3 -0.1201610000 2 H4_0 H -0.8576824503 0.5165865956 0.5792322716 H 0.1201610000 0 H6_0 H -0.7029745744 0.7841771741 0.4610401911 H 0.1201610000 0 H5_0 H -0.8759000039 0.6668903371 0.4964603251 H 0.1201610000 0 O0_1 O -0.2976350497 0.9060013134 0.4253875570 O1 -0.3770620000 2 N1_1 N -0.3949915086 0.9359216784 0.4051838619 N 0.6580224000 2 O1_1 O -0.4804069768 0.8919651262 0.4257371854 O1 -0.3770620000 2 C3_1 C -0.4065660616 1.0211398478 0.3577974872 C3 -0.3694294000 2 C2_1 C -0.3121170989 1.0789557061 0.3324652871 C3 0.4659746000 2 C4_1 C -0.5163132669 1.0396789265 0.3360355921 C3 -0.0094750000 2 N0_1 N -0.2050770994 1.0555949076 0.3535313863 N -0.5066723000 2 C7_1 C -0.3353599378 1.1555708209 0.2853184797 C3 -0.1393062000 2 C5_1 C -0.5353626442 1.1130649229 0.2895666210 C3 -0.1201610000 2 H4_1 H -0.5844950013 0.9891773714 0.3563339626 H 0.1201610000 0 C8_1 C -0.1032159386 1.0893276148 0.3353891505 C3 0.4517458000 2 H0_1 H -0.2051773903 0.9838961640 0.3862318211 H 0.3325750000 0 C6_1 C -0.4438115887 1.1705693490 0.2643263163 C3 -0.1201610000 2 H7_1 H -0.2673962629 1.1989881915 0.2638090452 H 0.1201610000 0 H5_1 H -0.6198094805 1.1211333137 0.2718822622 H 0.1201610000 0 S0_1 S -0.0728026752 1.2605120458 0.2950049018 S2 -0.0456008000 3 C9_1 C -0.0057640369 0.9906150786 0.3493668525 C3 -0.4854364000 2 H6_1 H -0.4573090741 1.2253109807 0.2272726967 H 0.1201610000 0 C11_1 C 0.0669577282 1.1971571612 0.2952466683 C3 0.0995224000 2 C0_1 C -0.0040201478 0.8443676264 0.3827709883 C2 0.5043514000 1 C10_1 C 0.0899483208 1.0534326440 0.3261692218 C3 -0.1193350000 2 C1_1 C 0.1441569530 1.2964652348 0.2641880618 C4 -0.1639421000 3 N2_1 N -0.0027587444 0.7250669363 0.4112424785 N -0.4826460000 1 H8_1 H 0.1718311812 0.9895670982 0.3319066687 H 0.1201610000 0 H1_1 H 0.1265793297 1.4426965307 0.2630721616 H 0.0677642000 0 H2_1 H 0.2307336226 1.2793187666 0.2796397628 H 0.0677642000 0 H3_1 H 0.1390812200 1.2456005073 0.2261375366 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_438 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 17.6675002305 _cell_length_b 4.2053483703 _cell_length_c 34.9730464822 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.8156067221 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4582677373 0.9720847045 0.0809712412 S2 -0.0456008000 3 C8_0 C -0.4683185735 0.7547584967 0.1202412266 C3 0.4517458000 2 C11_0 C -0.5665329279 1.0237785250 0.0515962889 C3 0.0995224000 2 N0_0 N -0.3967289474 0.6350942681 0.1548505130 N -0.5066723000 2 C9_0 C -0.5537179997 0.7239195073 0.1106023136 C3 -0.4854364000 2 C1_0 C -0.6027459000 1.1964975549 0.0098223316 C4 -0.1639421000 3 C10_0 C -0.6088814577 0.8801282703 0.0715347161 C3 -0.1193350000 2 C2_0 C -0.3703740809 0.7109734642 0.1971195012 C3 0.4659746000 2 H0_0 H -0.3537076573 0.5042708831 0.1492090760 H 0.3325750000 0 C0_0 C -0.5821119412 0.5465107904 0.1359879247 C2 0.5043514000 1 H1_0 H -0.6136659622 1.0348845036 -0.0168722219 H 0.0677642000 0 H2_0 H -0.5612091591 1.3894911011 0.0095238143 H 0.0677642000 0 H3_0 H -0.6642428883 1.2998451314 0.0035651477 H 0.0677642000 0 H8_0 H -0.6775919544 0.8835771257 0.0583591945 H 0.1201610000 0 C3_0 C -0.2923343292 0.5941979596 0.2304925368 C3 -0.3694294000 2 C7_0 C -0.4188813123 0.9156374750 0.2095530500 C3 -0.1393062000 2 N2_0 N -0.6057094041 0.3966905922 0.1567430147 N -0.4826460000 1 N1_0 N -0.2379348276 0.3832736947 0.2222302782 N 0.6580224000 2 C4_0 C -0.2663873938 0.6819078533 0.2734979010 C3 -0.0094750000 2 C6_0 C -0.3920407794 0.9985198964 0.2518854433 C3 -0.1201610000 2 H7_0 H -0.4777418131 1.0137783183 0.1850234482 H 0.1201610000 0 O0_0 O -0.2603683645 0.2879505992 0.1843048494 O1 -0.3770620000 2 O1_0 O -0.1696639282 0.2943089534 0.2524536102 O1 -0.3770620000 2 C5_0 C -0.3155394542 0.8810114051 0.2843792348 C3 -0.1201610000 2 H4_0 H -0.2068396954 0.5851311195 0.2975299156 H 0.1201610000 0 H6_0 H -0.4297253276 1.1623116362 0.2604399600 H 0.1201610000 0 H5_0 H -0.2965288641 0.9486712699 0.3174464907 H 0.1201610000 0 O1_1 O -0.3046702848 0.5342206290 0.0927769171 O1 -0.3770620000 2 N1_1 N -0.2390933526 0.4387008829 0.0916196914 N 0.6580224000 2 O0_1 O -0.2427405030 0.2550535016 0.0620752380 O1 -0.3770620000 2 C3_1 C -0.1577077120 0.5354451958 0.1244640822 C3 -0.3694294000 2 C2_1 C -0.0795705458 0.4215141058 0.1263741877 C3 0.4659746000 2 C4_1 C -0.1578307407 0.7442392463 0.1557589079 C3 -0.0094750000 2 N0_1 N -0.0806099111 0.2249069466 0.0948379246 N -0.5066723000 2 C7_1 C -0.0043391037 0.5206949890 0.1618064641 C3 -0.1393062000 2 C5_1 C -0.0827731582 0.8413060966 0.1895347943 C3 -0.1201610000 2 H4_1 H -0.2183070552 0.8304247398 0.1526426600 H 0.1201610000 0 C8_1 C -0.0173500535 0.0949560476 0.0875201334 C3 0.4517458000 2 H0_1 H -0.1426164913 0.1813180395 0.0719934923 H 0.3325750000 0 C6_1 C -0.0057877784 0.7248875369 0.1925231750 C3 -0.1201610000 2 H7_1 H 0.0566656513 0.4323768437 0.1659678757 H 0.1201610000 0 H5_1 H -0.0846538753 1.0086014731 0.2128760315 H 0.1201610000 0 S0_1 S 0.0909828470 0.1257951928 0.1193456326 S2 -0.0456008000 3 C9_1 C -0.0334380055 -0.0899667972 0.0511777577 C3 -0.4854364000 2 H6_1 H 0.0543898475 0.7951863131 0.2190144129 H 0.1201610000 0 C11_1 C 0.1151175495 -0.0991731478 0.0845313005 C3 0.0995224000 2 C0_1 C -0.1156775538 -0.1742708157 0.0202927320 C2 0.5043514000 1 C10_1 C 0.0425191629 -0.1950255887 0.0501053380 C3 -0.1193350000 2 C1_1 C 0.2044072269 -0.1767186096 0.0946206605 C4 -0.1639421000 3 N2_1 N -0.1836472315 -0.2521571866 -0.0050383683 N -0.4826460000 1 H8_1 H 0.0431587687 -0.3404924275 0.0245703114 H 0.1201610000 0 H1_1 H 0.2340783013 -0.3356795458 0.1224788342 H 0.0677642000 0 H2_1 H 0.2049949450 -0.3001423569 0.0671070456 H 0.0677642000 0 H3_1 H 0.2445703344 0.0360669372 0.1014262731 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_439 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 21.1678896940 _cell_length_b 3.9293387923 _cell_length_c 28.4754510387 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.2888294545 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3632642260 0.3219347242 0.8872141585 S2 -0.0456008000 3 C8_0 C -0.3538513248 0.4924030407 0.8316493359 C3 0.4517458000 2 C11_0 C -0.4408814440 0.2014986395 0.8778939982 C3 0.0995224000 2 N0_0 N -0.3006250951 0.6475008848 0.8130767388 N -0.5066723000 2 C9_0 C -0.4094609926 0.4515382139 0.8065401330 C3 -0.4854364000 2 C1_0 C -0.4790573632 0.0393235943 0.9167282678 C4 -0.1639421000 3 C10_0 C -0.4584428124 0.2854647420 0.8334692619 C3 -0.1193350000 2 C2_0 C -0.2439796666 0.7274899739 0.8322274374 C3 0.4659746000 2 H0_0 H -0.3030807398 0.7382782719 0.7789751465 H 0.3325750000 0 C0_0 C -0.4154847766 0.5804208828 0.7606744173 C2 0.5043514000 1 H1_0 H -0.4540648752 -0.1753972359 0.9323758227 H 0.0677642000 0 H2_0 H -0.5238979522 -0.0520453294 0.9031280101 H 0.0677642000 0 H3_0 H -0.4899600446 0.2209634539 0.9453194245 H 0.0677642000 0 H8_0 H -0.5048341353 0.2310834588 0.8197695259 H 0.1201610000 0 C3_0 C -0.1971969358 0.9132971917 0.8050822776 C3 -0.3694294000 2 C7_0 C -0.2277722648 0.6361164027 0.8783717933 C3 -0.1393062000 2 N2_0 N -0.4190115637 0.6961793338 0.7229190241 N -0.4826460000 1 N1_0 N -0.2086302674 1.0437702023 0.7592671225 N 0.6580224000 2 C4_0 C -0.1378917749 0.9870770034 0.8235689604 C3 -0.0094750000 2 C6_0 C -0.1694035512 0.7150355253 0.8959245134 C3 -0.1201610000 2 H7_0 H -0.2610373519 0.4974460328 0.9009884868 H 0.1201610000 0 O0_0 O -0.2601385124 0.9734940644 0.7397199054 O1 -0.3770620000 2 O1_0 O -0.1681160186 1.2298676949 0.7392957799 O1 -0.3770620000 2 C5_0 C -0.1235570615 0.8894345241 0.8684998534 C3 -0.1201610000 2 H4_0 H -0.1047853234 1.1296254619 0.8012553075 H 0.1201610000 0 H6_0 H -0.1587082591 0.6374754515 0.9315238273 H 0.1201610000 0 H5_0 H -0.0781884181 0.9523537183 0.8832734829 H 0.1201610000 0 O1_1 O -0.3497909224 -0.1113826803 0.9790828656 O1 -0.3770620000 2 N1_1 N -0.3015818901 -0.0654989224 1.0023780278 N 0.6580224000 2 O0_1 O -0.2528265743 0.0787544093 0.9844864969 O1 -0.3770620000 2 C3_1 C -0.3017040427 -0.1723042185 1.0504678517 C3 -0.3694294000 2 C2_1 C -0.2504146987 -0.1028298450 1.0808303129 C3 0.4659746000 2 C4_1 C -0.3565431447 -0.3394390898 1.0675940695 C3 -0.0094750000 2 N0_1 N -0.1963957296 0.0516945488 1.0637093812 N -0.5066723000 2 C7_1 C -0.2588255450 -0.2018013061 1.1282503459 C3 -0.1393062000 2 C5_1 C -0.3628180539 -0.4335255175 1.1141845891 C3 -0.1201610000 2 H4_1 H -0.3934884040 -0.3884361001 1.0427357842 H 0.1201610000 0 C8_1 C -0.1437605630 0.1648457411 1.0860628540 C3 0.4517458000 2 H0_1 H -0.1982562471 0.0949490169 1.0279131962 H 0.3325750000 0 C6_1 C -0.3133955256 -0.3612615157 1.1444736031 C3 -0.1201610000 2 H7_1 H -0.2219311848 -0.1568685909 1.1532044608 H 0.1201610000 0 H5_1 H -0.4050430077 -0.5622469965 1.1278309999 H 0.1201610000 0 S0_1 S -0.1367976017 0.2247766895 1.1456887788 S2 -0.0456008000 3 C9_1 C -0.0883094572 0.2722107662 1.0621561432 C3 -0.4854364000 2 H6_1 H -0.3177224723 -0.4325161097 1.1813501622 H 0.1201610000 0 C11_1 C -0.0609851402 0.3895904067 1.1392538274 C3 0.0995224000 2 C0_1 C -0.0806164414 0.2502037704 1.0129301245 C2 0.5043514000 1 C10_1 C -0.0418179499 0.4003773714 1.0929472957 C3 -0.1193350000 2 C1_1 C -0.0262321983 0.4952259728 1.1817165624 C4 -0.1639421000 3 N2_1 N -0.0755951901 0.2283848196 0.9719626134 N -0.4826460000 1 H8_1 H 0.0036734855 0.4987516673 1.0802407999 H 0.1201610000 0 H1_1 H 0.0180453761 0.6201070753 1.1706175845 H 0.0677642000 0 H2_1 H -0.0542886091 0.6716918301 1.2038723436 H 0.0677642000 0 H3_1 H -0.0141425145 0.2758633881 1.2037692639 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_440 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5106829586 _cell_length_b 19.1112780606 _cell_length_c 10.9541112794 _cell_angle_alpha 90.0000000000 _cell_angle_beta 131.6299292945 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4659211353 0.8417326203 0.4517765860 S2 -0.0456008000 3 C8_0 C -0.2768834838 0.8664502075 0.6546655247 C3 0.4517458000 2 C11_0 C -0.5408547669 0.7631910572 0.4889645833 C3 0.0995224000 2 N0_0 N -0.1399615294 0.9255390431 0.7242250649 N -0.5066723000 2 C9_0 C -0.2744281047 0.8149700182 0.7473444636 C3 -0.4854364000 2 C1_0 C -0.7067244501 0.7124991601 0.3548863852 C4 -0.1639421000 3 C10_0 C -0.4269620230 0.7572458556 0.6506636599 C3 -0.1193350000 2 C2_0 C -0.1215201884 0.9836124484 0.6597444145 C3 0.4659746000 2 H0_0 H -0.0232208638 0.9287830906 0.8508229446 H 0.3325750000 0 C0_0 C -0.1229535929 0.8200883874 0.9182986146 C2 0.5043514000 1 H1_0 H -0.6422066802 0.6962634717 0.2938728744 H 0.0677642000 0 H2_0 H -0.8848476999 0.7350452670 0.2612427728 H 0.0677642000 0 H3_0 H -0.7179839524 0.6655309038 0.4068736178 H 0.0677642000 0 H8_0 H -0.4513842926 0.7128347177 0.7004133024 H 0.1201610000 0 C3_0 C 0.0593257864 1.0346449555 0.7668294383 C3 -0.3694294000 2 C7_0 C -0.2725580469 0.9967720659 0.4903680923 C3 -0.1393062000 2 N2_0 N 0.0115092484 0.8260697176 1.0607206173 N -0.4826460000 1 N1_0 N 0.2313497141 1.0264796974 0.9410497261 N 0.6580224000 2 C4_0 C 0.0777613756 1.0955827024 0.7043638946 C3 -0.0094750000 2 C6_0 C -0.2495033035 1.0568264210 0.4310537376 C3 -0.1201610000 2 H7_0 H -0.4127676681 0.9598392055 0.4031473607 H 0.1201610000 0 O0_0 O 0.4020962992 1.0680368343 1.0245721629 O1 -0.3770620000 2 O1_0 O 0.2076328320 0.9774056139 1.0070684965 O1 -0.3770620000 2 C5_0 C -0.0748369645 1.1070935638 0.5381410142 C3 -0.1201610000 2 H4_0 H 0.2139706613 1.1332208977 0.7917293005 H 0.1201610000 0 H6_0 H -0.3706084952 1.0643031453 0.2991328819 H 0.1201610000 0 H5_0 H -0.0602077681 1.1548786607 0.4911324420 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_441 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.9401178020 _cell_length_b 3.9447613143 _cell_length_c 39.1243106567 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.8153136703 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3358092992 1.1118744369 -0.5718927035 S2 -0.0456008000 3 C8_0 C 0.2844350995 1.2334042575 -0.5837952447 C3 0.4517458000 2 C11_0 C 0.3294962258 1.2690817800 -0.5306899328 C3 0.0995224000 2 N0_0 N 0.2645385676 1.1718601709 -0.6144402316 N -0.5066723000 2 C9_0 C 0.2635418883 1.3995919024 -0.5566072392 C3 -0.4854364000 2 C1_0 C 0.3645450267 1.2316029551 -0.5049614466 C4 -0.1639421000 3 C10_0 C 0.2897459701 1.4157447237 -0.5266572497 C3 -0.1193350000 2 C2_0 C 0.2782547520 1.0113762898 -0.6435514006 C3 0.4659746000 2 H0_0 H 0.2322579340 1.2416634137 -0.6163200352 H 0.3325750000 0 C0_0 C 0.2217880653 1.5391546700 -0.5594586391 C2 0.5043514000 1 H1_0 H 0.3550789885 1.3621100683 -0.4813505781 H 0.0677642000 0 H2_0 H 0.3952025547 1.3370038849 -0.5143383175 H 0.0677642000 0 H3_0 H 0.3700355934 0.9638040697 -0.4986627928 H 0.0677642000 0 H8_0 H 0.2793847508 1.5334761699 -0.5028852960 H 0.1201610000 0 C3_0 C 0.2485913453 0.9569352972 -0.6711670728 C3 -0.3694294000 2 C7_0 C 0.3210457764 0.8936172439 -0.6484446905 C3 -0.1393062000 2 N2_0 N 0.1874281648 1.6607153459 -0.5623394342 N -0.4826460000 1 N1_0 N 0.2049032057 1.0774737216 -0.6704185368 N 0.6580224000 2 C4_0 C 0.2617961249 0.7863613377 -0.7009980322 C3 -0.0094750000 2 C6_0 C 0.3334066003 0.7268741108 -0.6780340730 C3 -0.1201610000 2 H7_0 H 0.3453977770 0.9369861686 -0.6289364385 H 0.1201610000 0 O0_0 O 0.1812335288 1.0295994560 -0.6957758538 O1 -0.3770620000 2 O1_0 O 0.1911256231 1.2347083396 -0.6443307670 O1 -0.3770620000 2 C5_0 C 0.3036006545 0.6697955404 -0.7045157153 C3 -0.1201610000 2 H4_0 H 0.2378738671 0.7491401247 -0.7209650098 H 0.1201610000 0 H6_0 H 0.3667330032 0.6394316440 -0.6805081369 H 0.1201610000 0 H5_0 H 0.3132341180 0.5355887404 -0.7276289222 H 0.1201610000 0 O0_1 O 0.4375416169 0.9133040018 -0.6043997645 O1 -0.3770620000 2 N1_1 N 0.4510904087 0.7678408684 -0.5776453676 N 0.6580224000 2 O1_1 O 0.4278222057 0.7427743924 -0.5516417708 O1 -0.3770620000 2 C3_1 C 0.4942236420 0.6354443705 -0.5768858749 C3 -0.3694294000 2 C2_1 C 0.5246629124 0.6889653200 -0.6041198640 C3 0.4659746000 2 C4_1 C 0.5063046296 0.4593465520 -0.5471719291 C3 -0.0094750000 2 N0_1 N 0.5121053483 0.8563027250 -0.6330241550 N -0.5066723000 2 C7_1 C 0.5670555331 0.5646849373 -0.5989182456 C3 -0.1393062000 2 C5_1 C 0.5477969465 0.3374149501 -0.5432598704 C3 -0.1201610000 2 H4_1 H 0.4817102463 0.4221762916 -0.5276081064 H 0.1201610000 0 C8_1 C 0.5336243544 0.9371771157 -0.6626098341 C3 0.4517458000 2 H0_1 H 0.4796691523 0.9231738460 -0.6317112548 H 0.3325750000 0 C6_1 C 0.5783374080 0.3933077391 -0.5693937130 C3 -0.1201610000 2 H7_1 H 0.5918703427 0.6048039941 -0.6182431009 H 0.1201610000 0 H5_1 H 0.5566332154 0.1993755816 -0.5202066038 H 0.1201610000 0 S0_1 S 0.5862161506 0.8352102625 -0.6733437512 S2 -0.0456008000 3 C9_1 C 0.5137482580 1.1134533238 -0.6895111354 C3 -0.4854364000 2 H6_1 H 0.6114716720 0.3020798021 -0.5667801567 H 0.1201610000 0 C11_1 C 0.5817541005 1.0131216087 -0.7138073413 C3 0.0995224000 2 C0_1 C 0.4711269546 1.2381802684 -0.6876634230 C2 0.5043514000 1 C10_1 C 0.5418281362 1.1544256525 -0.7182342808 C3 -0.1193350000 2 C1_1 C 0.6179001387 0.9941711032 -0.7389446476 C4 -0.1639421000 3 N2_1 N 0.4358645958 1.3456308026 -0.6859980887 N -0.4826460000 1 H8_1 H 0.5329891518 1.2891253666 -0.7413824756 H 0.1201610000 0 H1_1 H 0.6088569011 1.1321671027 -0.7622079617 H 0.0677642000 0 H2_1 H 0.6479651792 1.0996952591 -0.7286021357 H 0.0677642000 0 H3_1 H 0.6244917495 0.7302346857 -0.7461285474 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_442 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 8.0801740015 _cell_length_b 12.2071575058 _cell_length_c 14.5147976088 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.0717795178 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2630949674 0.9791808941 0.2906834847 S2 -0.0456008000 3 C8_0 C -1.4645572629 0.8957927743 0.3632614110 C3 0.4517458000 2 C11_0 C -1.3990295381 1.0986840706 0.3437923030 C3 0.0995224000 2 N0_0 N -1.4677770015 0.7834348920 0.3671059508 N -0.5066723000 2 C9_0 C -1.6316092803 0.9598285468 0.4267500645 C3 -0.4854364000 2 C1_0 C -1.3036725918 1.2082195525 0.3099938897 C4 -0.1639421000 3 C10_0 C -1.5914195888 1.0746217815 0.4145461457 C3 -0.1193350000 2 C2_0 C -1.3388131085 0.7062104151 0.2974923936 C3 0.4659746000 2 H0_0 H -1.5922557973 0.7469649142 0.4302968542 H 0.3325750000 0 C0_0 C -1.8162412686 0.9118928333 0.4940554132 C2 0.5043514000 1 H1_0 H -1.2285044255 1.2191165650 0.2215879881 H 0.0677642000 0 H2_0 H -1.1947197229 1.2195524222 0.3327224542 H 0.0677642000 0 H3_0 H -1.4151804856 1.2719525006 0.3509694737 H 0.0677642000 0 H8_0 H -1.7046289787 1.1363607346 0.4552798006 H 0.1201610000 0 C3_0 C -1.3811087536 0.5917442117 0.3206082843 C3 -0.3694294000 2 C7_0 C -1.1639382015 0.7333240335 0.2000424212 C3 -0.1393062000 2 N2_0 N -1.9663724511 0.8677055139 0.5486262306 N -0.4826460000 1 N1_0 N -1.5578367411 0.5527796691 0.4142581603 N 0.6580224000 2 C4_0 C -1.2503619860 0.5119941123 0.2496395926 C3 -0.0094750000 2 C6_0 C -1.0384298308 0.6532236052 0.1309059038 C3 -0.1201610000 2 H7_0 H -1.1288279524 0.8188947907 0.1770777860 H 0.1201610000 0 O0_0 O -1.6818524390 0.6213303232 0.4802745584 O1 -0.3770620000 2 O1_0 O -1.5874986255 0.4522723992 0.4289970022 O1 -0.3770620000 2 C5_0 C -1.0794094995 0.5414825197 0.1555457380 C3 -0.1201610000 2 H4_0 H -1.2888838323 0.4265639499 0.2712193861 H 0.1201610000 0 H6_0 H -0.9061452535 0.6772015635 0.0555437295 H 0.1201610000 0 H5_0 H -0.9776140011 0.4794555598 0.1011906519 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_443 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 21.9370196181 _cell_length_b 8.3661612766 _cell_length_c 26.5523862892 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9165410536 0.2751565800 0.0419091023 S2 -0.0456008000 3 C8_0 C -0.9577468081 0.1041256602 0.0546433857 C3 0.4517458000 2 C11_0 C -0.8483471883 0.1709412489 0.0361588265 C3 0.0995224000 2 N0_0 N -1.0190010269 0.0920132972 0.0635975682 N -0.5066723000 2 C9_0 C -0.9191407840 -0.0299058357 0.0537371338 C3 -0.4854364000 2 C1_0 C -0.7905339376 0.2584586150 0.0255051203 C4 -0.1639421000 3 C10_0 C -0.8571858489 0.0108426526 0.0434731713 C3 -0.1193350000 2 C2_0 C -1.0636273936 0.2043605981 0.0703066117 C3 0.4659746000 2 H0_0 H -1.0362443286 -0.0225327994 0.0680602996 H 0.3325750000 0 C0_0 C -0.9408500311 -0.1864824878 0.0610477760 C2 0.5043514000 1 H1_0 H -0.7794892288 0.3425360848 0.0560680684 H 0.0677642000 0 H2_0 H -0.7931201390 0.3265981708 -0.0098405972 H 0.0677642000 0 H3_0 H -0.7528052428 0.1729323219 0.0221762458 H 0.0677642000 0 H8_0 H -0.8208283584 -0.0773505521 0.0421447652 H 0.1201610000 0 C3_0 C -1.1249447127 0.1555207269 0.0815504983 C3 -0.3694294000 2 C7_0 C -1.0526491562 0.3702896628 0.0671094022 C3 -0.1393062000 2 N2_0 N -0.9601211129 -0.3159872951 0.0663916090 N -0.4826460000 1 N1_0 N -1.1420004406 -0.0086677295 0.0873578329 N 0.6580224000 2 C4_0 C -1.1714372649 0.2696904084 0.0878090378 C3 -0.0094750000 2 C6_0 C -1.0989547640 0.4804092840 0.0737553647 C3 -0.1201610000 2 H7_0 H -1.0071596611 0.4163175194 0.0597980773 H 0.1201610000 0 O0_0 O -1.1947997227 -0.0429545148 0.1013396290 O1 -0.3770620000 2 O1_0 O -1.1032874693 -0.1170741405 0.0779706210 O1 -0.3770620000 2 C5_0 C -1.1589619812 0.4309670670 0.0837103791 C3 -0.1201610000 2 H4_0 H -1.2172962221 0.2279117309 0.0960506671 H 0.1201610000 0 H6_0 H -1.0881853729 0.6072707478 0.0716506823 H 0.1201610000 0 H5_0 H -1.1953157805 0.5177407873 0.0891533687 H 0.1201610000 0 C7_1 C -0.9487719984 0.2966415313 0.1804672598 C3 -0.1393062000 2 C2_1 C -0.9362704667 0.4621494605 0.1788381652 C3 0.4659746000 2 C6_1 C -0.9033736566 0.1840372433 0.1737591684 C3 -0.1201610000 2 H7_1 H -0.9947820042 0.2526176845 0.1866536198 H 0.1201610000 0 N0_1 N -0.9800028242 0.5763685153 0.1861087319 N -0.5066723000 2 C3_1 C -0.8743995177 0.5074156719 0.1682082101 C3 -0.3694294000 2 C5_1 C -0.8427319031 0.2300213657 0.1649336212 C3 -0.1201610000 2 H6_1 H -0.9152879492 0.0578398840 0.1754195080 H 0.1201610000 0 C8_1 C -1.0414310500 0.5656923855 0.1943144316 C3 0.4517458000 2 H0_1 H -0.9619874508 0.6903166910 0.1828079655 H 0.3325750000 0 N1_1 N -0.8558824148 0.6703847147 0.1631101938 N 0.6580224000 2 C4_1 C -0.8288365527 0.3906142857 0.1617120570 C3 -0.0094750000 2 H5_1 H -0.8070623596 0.1409778104 0.1601785892 H 0.1201610000 0 S0_1 S -1.0829121688 0.3951822115 0.2072781461 S2 -0.0456008000 3 C9_1 C -1.0800439202 0.6996413626 0.1945816948 C3 -0.4854364000 2 O0_1 O -0.8932614358 0.7809585571 0.1739181797 O1 -0.3770620000 2 O1_1 O -0.8030419068 0.7021819235 0.1484701901 O1 -0.3770620000 2 H4_1 H -0.7824998776 0.4302261920 0.1542509191 H 0.1201610000 0 C11_1 C -1.1511503913 0.4994637697 0.2120819229 C3 0.0995224000 2 C0_1 C -1.0584591426 0.8568785044 0.1887221370 C2 0.5043514000 1 C10_1 C -1.1421599522 0.6591599321 0.2041776340 C3 -0.1193350000 2 C1_1 C -1.2088981300 0.4126207038 0.2235619624 C4 -0.1639421000 3 N2_1 N -1.0399309251 0.9876744858 0.1849071564 N -0.4826460000 1 H8_1 H -1.1784327954 0.7475946730 0.2051675878 H 0.1201610000 0 H1_1 H -1.2475666581 0.4954889384 0.2208356384 H 0.0677642000 0 H2_1 H -1.2168490210 0.3146627743 0.1966827119 H 0.0677642000 0 H3_1 H -1.2086691942 0.3616909623 0.2617865921 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_444 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.5425411445 _cell_length_b 3.9196576466 _cell_length_c 30.8954226716 _cell_angle_alpha 90.0000000000 _cell_angle_beta 127.1799791966 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6530120515 0.1182207198 0.9956369272 S2 -0.0456008000 3 C8_0 C 0.6722434831 -0.0131086068 1.0567973733 C3 0.4517458000 2 C11_0 C 0.5692356422 -0.0257356233 0.9589084022 C3 0.0995224000 2 N0_0 N 0.7325820146 0.0306725118 1.1076991374 N -0.5066723000 2 C9_0 C 0.6152259363 -0.1721515087 1.0483553752 C3 -0.4854364000 2 C1_0 C 0.5207838021 0.0224366276 0.8990190768 C4 -0.1639421000 3 C10_0 C 0.5572795921 -0.1753420471 0.9924494160 C3 -0.1193350000 2 C2_0 C 0.7937116622 0.1708023026 1.1250746380 C3 0.4659746000 2 H0_0 H 0.7335715094 -0.0489888564 1.1402080110 H 0.3325750000 0 C0_0 C 0.6173515559 -0.3187031472 1.0909989511 C2 0.5043514000 1 H1_0 H 0.5420991502 -0.0782562362 0.8789692711 H 0.0677642000 0 H2_0 H 0.5088153839 0.2930600087 0.8881123793 H 0.0677642000 0 H3_0 H 0.4728257372 -0.1102187252 0.8834059159 H 0.0677642000 0 H8_0 H 0.5081621845 -0.2854473384 0.9775275564 H 0.1201610000 0 C3_0 C 0.8491104751 0.1878745949 1.1821079121 C3 -0.3694294000 2 C7_0 C 0.8065635534 0.3006313956 1.0893071639 C3 -0.1393062000 2 N2_0 N 0.6204572220 -0.4457022634 1.1267823773 N -0.4826460000 1 N1_0 N 0.8449484914 0.0435531590 1.2226329777 N 0.6580224000 2 C4_0 C 0.9118601029 0.3370218951 1.2005282183 C3 -0.0094750000 2 C6_0 C 0.8688688386 0.4433965268 1.1083379654 C3 -0.1201610000 2 H7_0 H 0.7674908358 0.2858174617 1.0455988309 H 0.1201610000 0 O0_0 O 0.8971114838 0.0388327376 1.2710100570 O1 -0.3770620000 2 O1_0 O 0.7889182150 -0.0829881786 1.2086932795 O1 -0.3770620000 2 C5_0 C 0.9220696212 0.4647317769 1.1643308953 C3 -0.1201610000 2 H4_0 H 0.9518019444 0.3486271134 1.2441190561 H 0.1201610000 0 H6_0 H 0.8757393639 0.5338108382 1.0785731498 H 0.1201610000 0 H5_0 H 0.9711595161 0.5756603155 1.1791133094 H 0.1201610000 0 O1_1 O 0.7023459648 -0.1960202725 0.9139948526 O1 -0.3770620000 2 N1_1 N 0.6548960546 -0.3780616148 0.8756661994 N 0.6580224000 2 O0_1 O 0.6081785633 -0.4935737022 0.8765090150 O1 -0.3770620000 2 C3_1 C 0.6543769025 -0.4526525904 0.8299229030 C3 -0.3694294000 2 C2_1 C 0.7088419287 -0.3541369200 0.8275651653 C3 0.4659746000 2 C4_1 C 0.5970437863 -0.6302098863 0.7866273100 C3 -0.0094750000 2 N0_1 N 0.7642811955 -0.1805538007 0.8700501806 N -0.5066723000 2 C7_1 C 0.7015936671 -0.4454726277 0.7800236061 C3 -0.1393062000 2 C5_1 C 0.5919276493 -0.7152231623 0.7409374976 C3 -0.1201610000 2 H4_1 H 0.5574538984 -0.6991790317 0.7907812249 H 0.1201610000 0 C8_1 C 0.8256906853 -0.0949618331 0.8810226687 C3 0.4517458000 2 H0_1 H 0.7588343015 -0.1307216576 0.9002511414 H 0.3325750000 0 C6_1 C 0.6449418583 -0.6220843715 0.7380048301 C3 -0.1201610000 2 H7_1 H 0.7403055596 -0.3713198642 0.7751498147 H 0.1201610000 0 H5_1 H 0.5476111050 -0.8555214787 0.7078844126 H 0.1201610000 0 S0_1 S 0.8532323384 -0.1993536973 0.8428191850 S2 -0.0456008000 3 C9_1 C 0.8772789550 0.0812777536 0.9281913516 C3 -0.4854364000 2 H6_1 H 0.6419180918 -0.6894349862 0.7023546662 H 0.1201610000 0 C11_1 C 0.9336290679 -0.0229027751 0.8897697941 C3 0.0995224000 2 C0_1 C 0.8685607034 0.2141620684 0.9660179691 C2 0.5043514000 1 C10_1 C 0.9382471465 0.1178710941 0.9323633868 C3 -0.1193350000 2 C1_1 C 0.9868537509 -0.0406360512 0.8809190549 C4 -0.1639421000 3 N2_1 N 0.8606331911 0.3326220531 0.9966718863 N -0.4826460000 1 H8_1 H 0.9837707519 0.2479730690 0.9659097288 H 0.1201610000 0 H1_1 H 1.0023819272 -0.3051819132 0.8821529374 H 0.0677642000 0 H2_1 H 0.9681571755 0.0654332831 0.8412567720 H 0.0677642000 0 H3_1 H 1.0325167705 0.0996184229 0.9132816208 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_445 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 39.4192027482 _cell_length_b 3.8873145923 _cell_length_c 15.3761485708 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.8227838473 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0904755746 0.9061863424 -0.8994501849 S2 -0.0456008000 3 C8_0 C -0.1006213398 1.0504018077 -1.0045505318 C3 0.4517458000 2 C11_0 C -0.0492809963 0.7941686112 -0.9206486189 C3 0.0995224000 2 N0_0 N -0.1306547043 1.1974621297 -1.0374784864 N -0.5066723000 2 C9_0 C -0.0728601288 1.0043356208 -1.0548831838 C3 -0.4854364000 2 C1_0 C -0.0247604072 0.6613317561 -0.8494493271 C4 -0.1639421000 3 C10_0 C -0.0440447532 0.8578099822 -1.0060237650 C3 -0.1193350000 2 C2_0 C -0.1585279686 1.3098882346 -0.9978023656 C3 0.4659746000 2 H0_0 H -0.1325553618 1.2622824797 -1.1032072315 H 0.3325750000 0 C0_0 C -0.0729481414 1.1198910438 -1.1415541912 C2 0.5043514000 1 H1_0 H -0.0344538920 0.4303337318 -0.8188660426 H 0.0677642000 0 H2_0 H -0.0200498783 0.8525883503 -0.7971015734 H 0.0677642000 0 H3_0 H -0.0003439403 0.6018286798 -0.8753884676 H 0.0677642000 0 H8_0 H -0.0200692236 0.8071141098 -1.0338214413 H 0.1201610000 0 C3_0 C -0.1856670078 1.4852923162 -1.0479575210 C3 -0.3694294000 2 C7_0 C -0.1622776912 1.2654510321 -0.9079409209 C3 -0.1393062000 2 N2_0 N -0.0728891050 1.2258383212 -1.2128432257 N -0.4826460000 1 N1_0 N -0.1839834386 1.5728780801 -1.1381124286 N 0.6580224000 2 C4_0 C -0.2149386768 1.5916978252 -1.0089455696 C3 -0.0094750000 2 C6_0 C -0.1910724353 1.3776617271 -0.8706917036 C3 -0.1201610000 2 H7_0 H -0.1424254522 1.1404934530 -0.8659013687 H 0.1201610000 0 O0_0 O -0.1588773060 1.4716199736 -1.1778011985 O1 -0.3770620000 2 O1_0 O -0.2071331126 1.7499209360 -1.1759641031 O1 -0.3770620000 2 C5_0 C -0.2178566636 1.5375428436 -0.9212076769 C3 -0.1201610000 2 H4_0 H -0.2349409728 1.7208863221 -1.0495493297 H 0.1201610000 0 H6_0 H -0.1924276651 1.3414545956 -0.8008638739 H 0.1201610000 0 H5_0 H -0.2405610254 1.6256239553 -0.8922715548 H 0.1201610000 0 H4_1 H -0.2640223203 1.1550853038 -0.8151703451 H 0.1201610000 0 C4_1 C -0.2834180714 1.1168223884 -0.7698617524 C3 -0.0094750000 2 C3_1 C -0.3140415687 0.9586322099 -0.8018133121 C3 -0.3694294000 2 C5_1 C -0.2782105413 1.2174284240 -0.6836597495 C3 -0.1201610000 2 N1_1 N -0.3166346111 0.8560487409 -0.8918364774 N 0.6580224000 2 C2_1 C -0.3407153040 0.9002522104 -0.7454786526 C3 0.4659746000 2 C6_1 C -0.3037263271 1.1541287355 -0.6272527766 C3 -0.1201610000 2 H5_1 H -0.2545395374 1.3438771053 -0.6604130381 H 0.1201610000 0 O0_1 O -0.3430298013 0.6993903271 -0.9235626368 O1 -0.3770620000 2 O1_1 O -0.2925640196 0.9195586366 -0.9371270734 O1 -0.3770620000 2 N0_1 N -0.3707403909 0.7547855566 -0.7781109800 N -0.5066723000 2 C7_1 C -0.3341059823 0.9989398835 -0.6572467677 C3 -0.1393062000 2 H6_1 H -0.2998919839 1.2268231050 -0.5586742602 H 0.1201610000 0 C8_1 C -0.4008215299 0.6982647157 -0.7417582602 C3 0.4517458000 2 H0_1 H -0.3700667793 0.6908417085 -0.8434982233 H 0.3325750000 0 H7_1 H -0.3526730883 0.9478319848 -0.6104110876 H 0.1201610000 0 S0_1 S -0.4107037750 0.8043313400 -0.6377278799 S2 -0.0456008000 3 C9_1 C -0.4290519098 0.5471152046 -0.7889254144 C3 -0.4854364000 2 C11_1 C -0.4522633392 0.6555600468 -0.6565756635 C3 0.0995224000 2 C0_1 C -0.4278090841 0.4258142568 -0.8748517565 C2 0.5043514000 1 C10_1 C -0.4580314648 0.5274655073 -0.7393994238 C3 -0.1193350000 2 C1_1 C -0.4762226328 0.6717715815 -0.5866914594 C4 -0.1639421000 3 N2_1 N -0.4260074206 0.3224616398 -0.9459249064 N -0.4826460000 1 H8_1 H -0.4822050363 0.4162309598 -0.7644971119 H 0.1201610000 0 H1_1 H -0.4816807452 0.9380210993 -0.5683778619 H 0.0677642000 0 H2_1 H -0.5003446197 0.5470977791 -0.6094578163 H 0.0677642000 0 H3_1 H -0.4654811344 0.5399819418 -0.5274652740 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_446 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.6281141450 _cell_length_b 3.9052069958 _cell_length_c 30.4991815038 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.0947440118 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3162348442 0.6976041812 0.0135117642 S2 -0.0456008000 3 C8_0 C -0.2964448758 0.7693714990 0.0748286002 C3 0.4517458000 2 C11_0 C -0.3954726909 0.8779796696 -0.0086796669 C3 0.0995224000 2 N0_0 N -0.2386482463 0.6811706154 0.1164931819 N -0.5066723000 2 C9_0 C -0.3497690680 0.9344403977 0.0775382890 C3 -0.4854364000 2 C1_0 C -0.4423239812 0.8955988176 -0.0630342366 C4 -0.1639421000 3 C10_0 C -0.4052836078 0.9945257603 0.0296915977 C3 -0.1193350000 2 C2_0 C -0.1812909830 0.5207910904 0.1228992644 C3 0.4659746000 2 H0_0 H -0.2361817781 0.7409215144 0.1505070459 H 0.3325750000 0 C0_0 C -0.3476580615 1.0311533154 0.1227122367 C2 0.5043514000 1 H1_0 H -0.4883764235 1.0285575746 -0.0692516143 H 0.0677642000 0 H2_0 H -0.4558366117 0.6395824950 -0.0796909362 H 0.0677642000 0 H3_0 H -0.4198346088 1.0342953240 -0.0828246650 H 0.0677642000 0 H8_0 H -0.4502866148 1.1288612407 0.0243572574 H 0.1201610000 0 C3_0 C -0.1283518555 0.4561978208 0.1721970074 C3 -0.3694294000 2 C7_0 C -0.1705390315 0.4115994261 0.0830361716 C3 -0.1393062000 2 N2_0 N -0.3455665547 1.1134958645 0.1603659802 N -0.4826460000 1 N1_0 N -0.1320277252 0.5562470949 0.2160908332 N 0.6580224000 2 C4_0 C -0.0689131748 0.2941284504 0.1795663884 C3 -0.0094750000 2 C6_0 C -0.1116944289 0.2509864634 0.0911536616 C3 -0.1201610000 2 H7_0 H -0.2086056978 0.4548625060 0.0448582022 H 0.1201610000 0 O0_0 O -0.0846144290 0.4850840899 0.2577066470 O1 -0.3770620000 2 O1_0 O -0.1830564202 0.7175466937 0.2119833945 O1 -0.3770620000 2 C5_0 C -0.0602451765 0.1924789498 0.1396591400 C3 -0.1201610000 2 H4_0 H -0.0298967397 0.2516658802 0.2174503726 H 0.1201610000 0 H6_0 H -0.1059852320 0.1694338609 0.0591763745 H 0.1201610000 0 H5_0 H -0.0136651714 0.0690292373 0.1463279732 H 0.1201610000 0 N2_1 N -0.3482873197 0.4090170760 -0.0984659260 N -0.4826460000 1 C0_1 C -0.3529417476 0.2786165306 -0.1345822442 C2 0.5043514000 1 C9_1 C -0.3569723875 0.1272670378 -0.1777674104 C3 -0.4854364000 2 C8_1 C -0.3019376483 -0.0329444645 -0.1786038278 C3 0.4517458000 2 C10_1 C -0.4152098179 0.1250340428 -0.2253254940 C3 -0.1193350000 2 S0_1 S -0.3230016634 -0.1703445275 -0.2379648331 S2 -0.0456008000 3 N0_1 N -0.2421385341 -0.0811925667 -0.1365264410 N -0.5066723000 2 C11_1 C -0.4050441211 -0.0275699826 -0.2616135443 C3 0.0995224000 2 H8_1 H -0.4626907099 0.2386573292 -0.2321962177 H 0.1201610000 0 C2_1 C -0.1837405682 -0.2329716484 -0.1295165454 C3 0.4659746000 2 H0_1 H -0.2402915679 -0.0157762716 -0.1029430724 H 0.3325750000 0 C1_1 C -0.4535067822 -0.0764524211 -0.3152059419 C4 -0.1639421000 3 C3_1 C -0.1313623699 -0.3001023329 -0.0801693916 C3 -0.3694294000 2 C7_1 C -0.1715559308 -0.3296017359 -0.1691893221 C3 -0.1393062000 2 H1_1 H -0.5013303450 0.0473601830 -0.3238595305 H 0.0677642000 0 H2_1 H -0.4631473045 -0.3490153721 -0.3249237503 H 0.0677642000 0 H3_1 H -0.4340818598 0.0353928984 -0.3389330102 H 0.0677642000 0 N1_1 N -0.1352268656 -0.1978012857 -0.0363669900 N 0.6580224000 2 C4_1 C -0.0722836122 -0.4660473169 -0.0727272301 C3 -0.0094750000 2 C6_1 C -0.1126670014 -0.4902458611 -0.1609020360 C3 -0.1201610000 2 H7_1 H -0.2076874973 -0.2689428559 -0.2073293119 H 0.1201610000 0 O0_1 O -0.0882661120 -0.2702440885 0.0053585775 O1 -0.3770620000 2 O1_1 O -0.1858648861 -0.0314072849 -0.0408313760 O1 -0.3770620000 2 C5_1 C -0.0626854873 -0.5625458681 -0.1124112782 C3 -0.1201610000 2 H4_1 H -0.0340724863 -0.5161726803 -0.0349248906 H 0.1201610000 0 H6_1 H -0.1055163506 -0.5576547744 -0.1927404026 H 0.1201610000 0 H5_1 H -0.0163189013 -0.6893776659 -0.1055463718 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_447 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8323551044 _cell_length_b 11.5889900826 _cell_length_c 13.4456133263 _cell_angle_alpha 96.2628790160 _cell_angle_beta 90.4963126902 _cell_angle_gamma 78.8945621844 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2983328251 0.4369348412 0.5896634803 S2 -0.0456008000 3 C8_0 C 0.2173309961 0.4536530495 0.4714297534 C3 0.4517458000 2 C11_0 C 0.2831412688 0.2886476141 0.5810630775 C3 0.0995224000 2 N0_0 N 0.1901735889 0.5553176290 0.4252706092 N -0.5066723000 2 C9_0 C 0.1797014072 0.3461690198 0.4267344176 C3 -0.4854364000 2 C1_0 C 0.3363769502 0.2202747610 0.6677582271 C4 -0.1639421000 3 C10_0 C 0.2183327178 0.2535667185 0.4901402594 C3 -0.1193350000 2 C2_0 C 0.2254393181 0.6652773664 0.4538812337 C3 0.4659746000 2 H0_0 H 0.1343254039 0.5515502480 0.3551811569 H 0.3325750000 0 C0_0 C 0.1082430055 0.3347342003 0.3305675852 C2 0.5043514000 1 H1_0 H 0.4511322306 0.2452874528 0.7049417654 H 0.0677642000 0 H2_0 H 0.3686165771 0.1250953862 0.6434010840 H 0.0677642000 0 H3_0 H 0.2323242693 0.2361676256 0.7246258081 H 0.0677642000 0 H8_0 H 0.1992453127 0.1641566958 0.4669158091 H 0.1201610000 0 C3_0 C 0.1919376127 0.7551790203 0.3867715845 C3 -0.3694294000 2 C7_0 C 0.2973099312 0.6968536726 0.5474671599 C3 -0.1393062000 2 N2_0 N 0.0461351773 0.3290881780 0.2510116096 N -0.4826460000 1 N1_0 N 0.1224987909 0.7351819550 0.2889359137 N 0.6580224000 2 C4_0 C 0.2292774456 0.8683354295 0.4140424827 C3 -0.0094750000 2 C6_0 C 0.3342413954 0.8084543915 0.5724598683 C3 -0.1201610000 2 H7_0 H 0.3272029305 0.6333532087 0.6019049148 H 0.1201610000 0 O0_0 O 0.0713590582 0.6388340855 0.2630610825 O1 -0.3770620000 2 O1_0 O 0.1120212697 0.8130193218 0.2305970317 O1 -0.3770620000 2 C5_0 C 0.2997483261 0.8952947229 0.5060139484 C3 -0.1201610000 2 H4_0 H 0.2042019367 0.9324120544 0.3597412094 H 0.1201610000 0 H6_0 H 0.3940510194 0.8283063579 0.6441364971 H 0.1201610000 0 H5_0 H 0.3315758925 0.9821431050 0.5260332917 H 0.1201610000 0 O1_1 O 0.5382263847 0.4475041247 0.7699229483 O1 -0.3770620000 2 N1_1 N 0.5740540125 0.5398684314 0.8143587883 N 0.6580224000 2 O0_1 O 0.5338824763 0.6379599883 0.7781401941 O1 -0.3770620000 2 C3_1 C 0.6613681519 0.5346789694 0.9081017538 C3 -0.3694294000 2 C2_1 C 0.7090212406 0.6362413760 0.9641239591 C3 0.4659746000 2 C4_1 C 0.6980493518 0.4231935577 0.9441557347 C3 -0.0094750000 2 N0_1 N 0.6731418742 0.7447877672 0.9283720734 N -0.5066723000 2 C7_1 C 0.7944446015 0.6171954722 1.0556183548 C3 -0.1393062000 2 C5_1 C 0.7793381791 0.4089426824 1.0347075558 C3 -0.1201610000 2 H4_1 H 0.6596272016 0.3495202305 0.8981745072 H 0.1201610000 0 C8_1 C 0.7105395233 0.8516090650 0.9661159584 C3 0.4517458000 2 H0_1 H 0.6198249924 0.7393243072 0.8577656133 H 0.3325750000 0 C6_1 C 0.8275202229 0.5070776422 1.0903435347 C3 -0.1201610000 2 H7_1 H 0.8420304724 0.6886878024 1.0994953038 H 0.1201610000 0 H5_1 H 0.8073066505 0.3228624119 1.0627798558 H 0.1201610000 0 S0_1 S 0.7723975625 0.8893320766 1.0867001301 S2 -0.0456008000 3 C9_1 C 0.6978252045 0.9494043186 0.9112800734 C3 -0.4854364000 2 H6_1 H 0.8951644075 0.4960984794 1.1608123662 H 0.1201610000 0 C11_1 C 0.7838780723 1.0323873164 1.0654907883 C3 0.0995224000 2 C0_1 C 0.6486638184 0.9458027277 0.8101012702 C2 0.5043514000 1 C10_1 C 0.7410377490 1.0509771615 0.9688059720 C3 -0.1193350000 2 C1_1 C 0.8379883001 1.1125423993 1.1495690469 C4 -0.1639421000 3 N2_1 N 0.6059293843 0.9421214303 0.7262326845 N -0.4826460000 1 H8_1 H 0.7439999512 1.1328954563 0.9368120044 H 0.1201610000 0 H1_1 H 0.7263034104 1.1768487209 1.1830330613 H 0.0677642000 0 H2_1 H 0.9328830970 1.1620148870 1.1245615554 H 0.0677642000 0 H3_1 H 0.9000008619 1.0625516011 1.2094324906 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_448 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0739560090 _cell_length_b 19.6108978944 _cell_length_c 16.1808214743 _cell_angle_alpha 90.0000000000 _cell_angle_beta 55.3119449893 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1182664655 0.8204208352 0.0720993065 S2 -0.0456008000 3 C8_0 C 0.0546177299 0.8012720627 0.0845023223 C3 0.4517458000 2 C11_0 C -0.1606104358 0.7350199999 0.0639910138 C3 0.0995224000 2 N0_0 N 0.1626553208 0.8460181391 0.0919670585 N -0.5066723000 2 C9_0 C 0.0751379883 0.7303079579 0.0835199825 C3 -0.4854364000 2 C1_0 C -0.3047906525 0.7150332783 0.0513746721 C4 -0.1639421000 3 C10_0 C -0.0477754888 0.6936657828 0.0718369564 C3 -0.1193350000 2 C2_0 C 0.1610206061 0.9153871846 0.0994840765 C3 0.4659746000 2 H0_0 H 0.2665716354 0.8249829639 0.0927935794 H 0.3325750000 0 C0_0 C 0.2059312132 0.6985556397 0.0912014376 C2 0.5043514000 1 H1_0 H -0.3153333352 0.6593161407 0.0531872169 H 0.0677642000 0 H2_0 H -0.2765076878 0.7328487813 -0.0207301981 H 0.0677642000 0 H3_0 H -0.4358158551 0.7356428201 0.1108524406 H 0.0677642000 0 H8_0 H -0.0545130314 0.6382176770 0.0716302372 H 0.1201610000 0 C3_0 C 0.2895865416 0.9495626991 0.1100095193 C3 -0.3694294000 2 C7_0 C 0.0349123986 0.9572859312 0.0987618491 C3 -0.1393062000 2 N2_0 N 0.3154985461 0.6713227952 0.0961875657 N -0.4826460000 1 N1_0 N 0.4251516280 0.9139964420 0.1125197905 N 0.6580224000 2 C4_0 C 0.2868960774 1.0208427716 0.1195358576 C3 -0.0094750000 2 C6_0 C 0.0363628674 1.0273821146 0.1072305952 C3 -0.1201610000 2 H7_0 H -0.0679877456 0.9344929444 0.0928946211 H 0.1201610000 0 O0_0 O 0.5248021421 0.9461760421 0.1285353342 O1 -0.3770620000 2 O1_0 O 0.4419789791 0.8500533664 0.0973092022 O1 -0.3770620000 2 C5_0 C 0.1625642743 1.0601338473 0.1177016298 C3 -0.1201610000 2 H4_0 H 0.3865785702 1.0431526166 0.1285101981 H 0.1201610000 0 H6_0 H -0.0633772005 1.0571633613 0.1056595015 H 0.1201610000 0 H5_0 H 0.1623172145 1.1154555284 0.1242106960 H 0.1201610000 0 H4_1 H 0.1687577676 0.8385466312 -0.1943884970 H 0.1201610000 0 C4_1 C 0.2680065978 0.8156017430 -0.1855882050 C3 -0.0094750000 2 C3_1 C 0.2679467529 0.7441058137 -0.1793966481 C3 -0.3694294000 2 C5_1 C 0.3928229447 0.8544565585 -0.1835906554 C3 -0.1201610000 2 N1_1 N 0.1330116001 0.7088486188 -0.1827392202 N 0.6580224000 2 C2_1 C 0.3981948403 0.7095134830 -0.1706724388 C3 0.4659746000 2 C6_1 C 0.5221015861 0.8212426372 -0.1762012314 C3 -0.1201610000 2 H5_1 H 0.3931449524 0.9097848378 -0.1894566406 H 0.1201610000 0 O0_1 O 0.1276470741 0.6441196875 -0.1787315555 O1 -0.3770620000 2 O1_1 O 0.0237353160 0.7420421181 -0.1901824600 O1 -0.3770620000 2 N0_1 N 0.3966018861 0.6400395620 -0.1638709887 N -0.5066723000 2 C7_1 C 0.5244518674 0.7510588213 -0.1695122989 C3 -0.1393062000 2 H6_1 H 0.6254622465 0.8506473524 -0.1777270212 H 0.1201610000 0 C8_1 C 0.5020559260 0.5953248835 -0.1540724672 C3 0.4517458000 2 H0_1 H 0.2955422207 0.6190764138 -0.1674801980 H 0.3325750000 0 H7_1 H 0.6278374317 0.7278638502 -0.1644910060 H 0.1201610000 0 S0_1 S 0.6810795003 0.6146017829 -0.1475705468 S2 -0.0456008000 3 C9_1 C 0.4743408595 0.5245292304 -0.1462500313 C3 -0.4854364000 2 C11_1 C 0.7172070083 0.5298272338 -0.1329580066 C3 0.0995224000 2 C0_1 C 0.3371176896 0.4925435313 -0.1478502210 C2 0.5043514000 1 C10_1 C 0.5972515830 0.4882657394 -0.1340131299 C3 -0.1193350000 2 C1_1 C 0.8630356164 0.5107284882 -0.1212151409 C4 -0.1639421000 3 N2_1 N 0.2238935919 0.4645255925 -0.1486817946 N -0.4826460000 1 H8_1 H 0.5949403935 0.4331786946 -0.1246267202 H 0.1201610000 0 H1_1 H 0.9964500469 0.5216214392 -0.1889559772 H 0.0677642000 0 H2_1 H 0.8556978581 0.4559419336 -0.1061269963 H 0.0677642000 0 H3_1 H 0.8538749517 0.5382352961 -0.0593251469 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_449 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.8155158449 _cell_length_b 7.2848596240 _cell_length_c 14.8992753904 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.9835353737 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2477414610 0.3702307813 0.6866758128 S2 -0.0456008000 3 C8_0 C 0.2362364517 0.3504328299 0.5669068408 C3 0.4517458000 2 C11_0 C 0.3897654187 0.4656105217 0.7399842662 C3 0.0995224000 2 N0_0 N 0.1433804377 0.2756977345 0.4810551468 N -0.5066723000 2 C9_0 C 0.3410847681 0.4142415158 0.5692498022 C3 -0.4854364000 2 C1_0 C 0.4521366968 0.5215241966 0.8501711327 C4 -0.1639421000 3 C10_0 C 0.4272348285 0.4796887217 0.6684224082 C3 -0.1193350000 2 C2_0 C 0.0282929544 0.2350530882 0.4563236780 C3 0.4659746000 2 H0_0 H 0.1589712322 0.2469785384 0.4203993917 H 0.3325750000 0 C0_0 C 0.3567440590 0.4109250654 0.4819915087 C2 0.5043514000 1 H1_0 H 0.5407848917 0.5757613372 0.8707615678 H 0.0677642000 0 H2_0 H 0.4621986446 0.4049259745 0.9006400520 H 0.0677642000 0 H3_0 H 0.4032410077 0.6303642677 0.8655274280 H 0.0677642000 0 H8_0 H 0.5129207629 0.5362223959 0.6836018061 H 0.1201610000 0 C3_0 C -0.0512762855 0.1584245022 0.3576119862 C3 -0.3694294000 2 C7_0 C -0.0193134561 0.2660032293 0.5230305561 C3 -0.1393062000 2 N2_0 N 0.3677975502 0.4049660582 0.4084446257 N -0.4826460000 1 N1_0 N -0.0137920519 0.1146769418 0.2838148026 N 0.6580224000 2 C4_0 C -0.1705925615 0.1181304827 0.3292704518 C3 -0.0094750000 2 C6_0 C -0.1367134428 0.2233405083 0.4941360431 C3 -0.1201610000 2 H7_0 H 0.0355062565 0.3267371036 0.5982895816 H 0.1201610000 0 O0_0 O 0.0947451061 0.1348382794 0.3072144585 O1 -0.3770620000 2 O1_0 O -0.0881697221 0.0548375466 0.1980353256 O1 -0.3770620000 2 C5_0 C -0.2133551945 0.1491243949 0.3970779994 C3 -0.1201610000 2 H4_0 H -0.2269183407 0.0598482257 0.2534669736 H 0.1201610000 0 H6_0 H -0.1687671640 0.2501206767 0.5485695916 H 0.1201610000 0 H5_0 H -0.3057477347 0.1176519634 0.3748977005 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_450 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1115209338 _cell_length_b 8.0099319449 _cell_length_c 19.9817894330 _cell_angle_alpha 87.2522841199 _cell_angle_beta 85.3727669365 _cell_angle_gamma 67.5345281347 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8108511897 0.9117025571 0.4651819254 S2 -0.0456008000 3 C8_0 C 1.0159818817 0.7414114966 0.4455244219 C3 0.4517458000 2 C11_0 C 0.7620161981 0.9563473897 0.3813821276 C3 0.0995224000 2 N0_0 N 1.1345505203 0.6316952522 0.4893535446 N -0.5066723000 2 C9_0 C 1.0453838111 0.7245943733 0.3754907874 C3 -0.4854364000 2 C1_0 C 0.5890808223 1.0969100309 0.3625831804 C4 -0.1639421000 3 C10_0 C 0.8999648089 0.8471716095 0.3400933993 C3 -0.1193350000 2 C2_0 C 1.1323205664 0.6253411037 0.5579162196 C3 0.4659746000 2 H0_0 H 1.2489776660 0.5321676878 0.4684910693 H 0.3325750000 0 C0_0 C 1.1995628096 0.5969213837 0.3432643987 C2 0.5043514000 1 H1_0 H 0.4744812769 1.0727816872 0.3877902085 H 0.0677642000 0 H2_0 H 0.5812141901 1.0948813963 0.3081607199 H 0.0677642000 0 H3_0 H 0.5756949704 1.2330462079 0.3755668925 H 0.0677642000 0 H8_0 H 0.8966191256 0.8532615659 0.2856275166 H 0.1201610000 0 C3_0 C 1.2764267558 0.4914116743 0.5914918854 C3 -0.3694294000 2 C7_0 C 0.9921062257 0.7462966665 0.5993505814 C3 -0.1393062000 2 N2_0 N 1.3262686862 0.4920886486 0.3149902152 N -0.4826460000 1 N1_0 N 1.4262101955 0.3578915335 0.5561430418 N 0.6580224000 2 C4_0 C 1.2764791206 0.4851307109 0.6618823163 C3 -0.0094750000 2 C6_0 C 0.9949787644 0.7367014706 0.6686020242 C3 -0.1201610000 2 H7_0 H 0.8795604931 0.8509782860 0.5769821039 H 0.1201610000 0 O0_0 O 1.5474482350 0.2462698534 0.5882042970 O1 -0.3770620000 2 O1_0 O 1.4326948499 0.3556879641 0.4925330223 O1 -0.3770620000 2 C5_0 C 1.1378696771 0.6066217344 0.7006353488 C3 -0.1201610000 2 H4_0 H 1.3901082649 0.3818758282 0.6841067647 H 0.1201610000 0 H6_0 H 0.8829746045 0.8324089212 0.6982323876 H 0.1201610000 0 H5_0 H 1.1397089569 0.6015220840 0.7551478912 H 0.1201610000 0 H5_1 H 1.2736310723 0.8653455347 0.2545818993 H 0.1201610000 0 C5_1 C 1.2942519752 0.8678780231 0.2000857653 C3 -0.1201610000 2 C4_1 C 1.1702246107 0.9954404389 0.1618014537 C3 -0.0094750000 2 C6_1 C 1.4461152128 0.7384350139 0.1676597056 C3 -0.1201610000 2 C3_1 C 1.1947486201 0.9973475125 0.0913516421 C3 -0.3694294000 2 H4_1 H 1.0485570869 1.0956016840 0.1844241526 H 0.1201610000 0 C7_1 C 1.4736216030 0.7375974577 0.0984274826 C3 -0.1393062000 2 H6_1 H 1.5435993691 0.6346104008 0.1970429414 H 0.1201610000 0 N1_1 N 1.0579679787 1.1353987790 0.0563621982 N 0.6580224000 2 C2_1 C 1.3496841344 0.8659635320 0.0574307164 C3 0.4659746000 2 H7_1 H 1.5917633633 0.6328125702 0.0756484731 H 0.1201610000 0 O0_1 O 0.9267608850 1.2453018883 0.0887088670 O1 -0.3770620000 2 O1_1 O 1.0728556799 1.1435035837 -0.0072771455 O1 -0.3770620000 2 N0_1 N 1.3718374585 0.8680469469 -0.0111106574 N -0.5066723000 2 C8_1 C 1.5048631878 0.7619470836 -0.0552277285 C3 0.4517458000 2 H0_1 H 1.2646416417 0.9699699892 -0.0317087233 H 0.3325750000 0 S0_1 S 1.7043768959 0.5910111043 -0.0360100450 S2 -0.0456008000 3 C9_1 C 1.4980160539 0.7839714282 -0.1252086724 C3 -0.4854364000 2 C11_1 C 1.7796831371 0.5521138689 -0.1200459862 C3 0.0995224000 2 C0_1 C 1.3542627204 0.9140378686 -0.1571597073 C2 0.5043514000 1 C10_1 C 1.6547612109 0.6639858569 -0.1609732154 C3 -0.1193350000 2 C1_1 C 1.9577397644 0.4112624801 -0.1392644969 C4 -0.1639421000 3 N2_1 N 1.2373048921 1.0220382662 -0.1850614839 N -0.4826460000 1 H8_1 H 1.6706893668 0.6588412058 -0.2155474661 H 0.1201610000 0 H1_1 H 2.0667379601 0.4412792964 -0.1202265187 H 0.0677642000 0 H2_1 H 1.9708262182 0.2768903938 -0.1198950648 H 0.0677642000 0 H3_1 H 1.9768646133 0.4047166050 -0.1941508374 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_451 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.3285696680 _cell_length_b 7.2883081779 _cell_length_c 19.3142906026 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.6605684805 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3100047985 0.9834303037 0.9749066174 S2 -0.0456008000 3 C8_0 C -0.3928634084 0.8882746545 1.0326292694 C3 0.4517458000 2 C11_0 C -0.3412238346 0.9203381226 0.8994099476 C3 0.0995224000 2 N0_0 N -0.4135679771 0.8992395968 1.1058260508 N -0.5066723000 2 C9_0 C -0.4424298997 0.8092972609 0.9935192990 C3 -0.4854364000 2 C1_0 C -0.2918347004 0.9674034713 0.8267751382 C4 -0.1639421000 3 C10_0 C -0.4125189251 0.8299503555 0.9181015075 C3 -0.1193350000 2 C2_0 C -0.3691373610 0.9377301978 1.1535698493 C3 0.4659746000 2 H0_0 H -0.4728032361 0.8764272084 1.1311840946 H 0.3325750000 0 C0_0 C -0.5145638254 0.7218181482 1.0268660865 C2 0.5043514000 1 H1_0 H -0.2859444589 1.1168744435 0.8192592516 H 0.0677642000 0 H2_0 H -0.3208676651 0.9139749464 0.7865443674 H 0.0677642000 0 H3_0 H -0.2320063663 0.9064750122 0.8170121192 H 0.0677642000 0 H8_0 H -0.4436151283 0.7769181904 0.8798367933 H 0.1201610000 0 C3_0 C -0.4063386946 0.9544684562 1.2284735967 C3 -0.3694294000 2 C7_0 C -0.2857443360 0.9607633419 1.1328695190 C3 -0.1393062000 2 N2_0 N -0.5746661751 0.6512637900 1.0556059190 N -0.4826460000 1 N1_0 N -0.4902037322 0.9301370000 1.2571222529 N 0.6580224000 2 C4_0 C -0.3611283340 0.9954805590 1.2777457986 C3 -0.0094750000 2 C6_0 C -0.2420709095 0.9966808615 1.1822899121 C3 -0.1201610000 2 H7_0 H -0.2540307782 0.9466168074 1.0770479738 H 0.1201610000 0 O0_0 O -0.5345445264 0.8961955611 1.2151997237 O1 -0.3770620000 2 O1_0 O -0.5185267758 0.9419685126 1.3229290047 O1 -0.3770620000 2 C5_0 C -0.2794571681 1.0152356977 1.2552838749 C3 -0.1201610000 2 H4_0 H -0.3919473882 1.0126509404 1.3337342883 H 0.1201610000 0 H6_0 H -0.1778723957 1.0120140823 1.1624442124 H 0.1201610000 0 H5_0 H -0.2448586320 1.0416449116 1.2942588308 H 0.1201610000 0 H5_1 H -0.3691401069 1.3923786230 1.0659989202 H 0.1201610000 0 C5_1 C -0.3095769465 1.4447414657 1.0626185663 C3 -0.1201610000 2 C4_1 C -0.2639688433 1.5107575296 0.9984921090 C3 -0.0094750000 2 C6_1 C -0.2788653648 1.4498044397 1.1233872370 C3 -0.1201610000 2 C3_1 C -0.1876234658 1.5833695426 0.9937203571 C3 -0.3694294000 2 H4_1 H -0.2869141803 1.5101211082 0.9509186589 H 0.1201610000 0 C7_1 C -0.2034209934 1.5178053728 1.1196236707 C3 -0.1393062000 2 H6_1 H -0.3153823727 1.4009223630 1.1743812508 H 0.1201610000 0 N1_1 N -0.1461809240 1.6556859726 0.9256581703 N 0.6580224000 2 C2_1 C -0.1548591505 1.5872194534 1.0551636203 C3 0.4659746000 2 H7_1 H -0.1819802174 1.5209059154 1.1679264769 H 0.1201610000 0 O0_1 O -0.0786563477 1.7313054145 0.9191337975 O1 -0.3770620000 2 O1_1 O -0.1770660854 1.6451360870 0.8740427964 O1 -0.3770620000 2 N0_1 N -0.0802125036 1.6573382430 1.0494981093 N -0.5066723000 2 C8_1 C -0.0343137612 1.6751245179 1.0974076410 C3 0.4517458000 2 H0_1 H -0.0568491923 1.7111834943 0.9988597774 H 0.3325750000 0 S0_1 S -0.0547020041 1.5945453192 1.1842180292 S2 -0.0456008000 3 C9_1 C 0.0406983671 1.7605490843 1.0800584839 C3 -0.4854364000 2 C11_1 C 0.0362761736 1.6680945271 1.1970525594 C3 0.0995224000 2 C0_1 C 0.0731621203 1.8382131177 1.0123888819 C2 0.5043514000 1 C10_1 C 0.0795151557 1.7551272551 1.1372185539 C3 -0.1193350000 2 C1_1 C 0.0586257901 1.6253128502 1.2649800444 C4 -0.1639421000 3 N2_1 N 0.0987808441 1.8999787826 0.9553355064 N -0.4826460000 1 H8_1 H 0.1385172127 1.8123564838 1.1329415620 H 0.1201610000 0 H1_1 H 0.1119966385 1.7036886809 1.2671748618 H 0.0677642000 0 H2_1 H 0.0114606782 1.6604137586 1.3125501284 H 0.0677642000 0 H3_1 H 0.0724765206 1.4785910936 1.2677657472 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_452 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9217334856 _cell_length_b 20.9454940353 _cell_length_c 14.5750378057 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.7154654670 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0855805655 0.1274142660 0.1964135569 S2 -0.0456008000 3 C8_0 C -0.1603272787 0.1436275659 0.3125620095 C3 0.4517458000 2 C11_0 C 0.0822067000 0.0524388043 0.2157464683 C3 0.0995224000 2 N0_0 N -0.2874404267 0.1995265747 0.3514390120 N -0.5066723000 2 C9_0 C -0.0554137384 0.0918600581 0.3644243672 C3 -0.4854364000 2 C1_0 C 0.2034679030 0.0113104034 0.1357277557 C4 -0.1639421000 3 C10_0 C 0.0833336010 0.0405320068 0.3080948185 C3 -0.1193350000 2 C2_0 C -0.4356768650 0.2515913406 0.3141319201 C3 0.4659746000 2 H0_0 H -0.2661292933 0.2057310773 0.4211747380 H 0.3325750000 0 C0_0 C -0.0847373286 0.0917565795 0.4616402217 C2 0.5043514000 1 H1_0 H 0.4113759925 0.0343092192 0.0919156880 H 0.0677642000 0 H2_0 H -0.0018159057 0.0009462148 0.0913039811 H 0.0677642000 0 H3_0 H 0.2978787577 -0.0341561456 0.1607014316 H 0.0677642000 0 H8_0 H 0.1779928100 -0.0033452159 0.3368632035 H 0.1201610000 0 C3_0 C -0.5308575899 0.3062258265 0.3701627580 C3 -0.3694294000 2 C7_0 C -0.5039241221 0.2549826684 0.2207619257 C3 -0.1393062000 2 N2_0 N -0.1100198580 0.0925893655 0.5423446748 N -0.4826460000 1 N1_0 N -0.4589692868 0.3113563274 0.4641578551 N 0.6580224000 2 C4_0 C -0.6919825469 0.3591445901 0.3331241982 C3 -0.0094750000 2 C6_0 C -0.6577964042 0.3078984925 0.1856553125 C3 -0.1201610000 2 H7_0 H -0.4370477385 0.2155604845 0.1741417102 H 0.1201610000 0 O0_0 O -0.5275375744 0.3619818527 0.5071484225 O1 -0.3770620000 2 O1_0 O -0.3213715175 0.2645596937 0.5021818187 O1 -0.3770620000 2 C5_0 C -0.7546811194 0.3606164545 0.2416688279 C3 -0.1201610000 2 H4_0 H -0.7645394861 0.3983630372 0.3796906881 H 0.1201610000 0 H6_0 H -0.7061378798 0.3083344366 0.1133075969 H 0.1201610000 0 H5_0 H -0.8787784922 0.4012911651 0.2123882633 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_453 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.1386402655 _cell_length_b 4.1856422522 _cell_length_c 36.2056787756 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.3164619606 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2571370644 0.4032880745 0.6742707401 S2 -0.0456008000 3 C8_0 C 0.3217424661 0.4378843087 0.6523194037 C3 0.4517458000 2 C11_0 C 0.3291299932 0.6124747995 0.7209184869 C3 0.0995224000 2 N0_0 N 0.3068024208 0.3160434540 0.6139568010 N -0.5066723000 2 C9_0 C 0.3965774307 0.6118807128 0.6805787590 C3 -0.4854364000 2 C1_0 C 0.3099696795 0.6651912466 0.7557950159 C4 -0.1639421000 3 C10_0 C 0.3993836648 0.7075961569 0.7192151590 C3 -0.1193350000 2 C2_0 C 0.2407007694 0.1367033796 0.5823934672 C3 0.4659746000 2 H0_0 H 0.3550584516 0.3492095200 0.6068882048 H 0.3325750000 0 C0_0 C 0.4609072692 0.6823857383 0.6710252945 C2 0.5043514000 1 H1_0 H 0.3554559219 0.8406861041 0.7789572007 H 0.0677642000 0 H2_0 H 0.3169221638 0.4445488842 0.7737684205 H 0.0677642000 0 H3_0 H 0.2440783555 0.7535152165 0.7432322232 H 0.0677642000 0 H8_0 H 0.4521438446 0.8458925839 0.7446449683 H 0.1201610000 0 C3_0 C 0.2454994803 0.0233090218 0.5462899983 C3 -0.3694294000 2 C7_0 C 0.1658798779 0.0549615925 0.5830386746 C3 -0.1393062000 2 N2_0 N 0.5139322819 0.7387593324 0.6626712584 N -0.4826460000 1 N1_0 N 0.3165800776 0.0974260914 0.5407683104 N 0.6580224000 2 C4_0 C 0.1792780914 -0.1642311332 0.5139396527 C3 -0.0094750000 2 C6_0 C 0.1008745061 -0.1280871459 0.5505487276 C3 -0.1201610000 2 H7_0 H 0.1574811812 0.1403541635 0.6089760640 H 0.1201610000 0 O0_0 O 0.3161488318 -0.0012772251 0.5082433852 O1 -0.3770620000 2 O1_0 O 0.3786385791 0.2634934357 0.5692656630 O1 -0.3770620000 2 C5_0 C 0.1071965082 -0.2403729452 0.5157812411 C3 -0.1201610000 2 H4_0 H 0.1860656088 -0.2508342206 0.4875750195 H 0.1201610000 0 H6_0 H 0.0447611577 -0.1859085584 0.5527848129 H 0.1201610000 0 H5_0 H 0.0566798146 -0.3858974455 0.4902529218 H 0.1201610000 0 H4_1 H 0.0895433073 0.7967806627 0.6565485181 H 0.1201610000 0 C4_1 C 0.0437310141 0.9285980944 0.6615338018 C3 -0.0094750000 2 C3_1 C -0.0439488792 0.9129799036 0.6286421464 C3 -0.3694294000 2 C5_1 C 0.0693322942 1.0995862276 0.6988152228 C3 -0.1201610000 2 N1_1 N -0.0649499932 0.7188585266 0.5920363604 N 0.6580224000 2 C2_1 C -0.1083612073 1.0794431004 0.6327909686 C3 0.4659746000 2 C6_1 C 0.0067583238 1.2635419204 0.7034203956 C3 -0.1201610000 2 H5_1 H 0.1365468046 1.1095986226 0.7249165782 H 0.1201610000 0 O0_1 O -0.0065925638 0.5663555658 0.5910897863 O1 -0.3770620000 2 O1_1 O -0.1427202365 0.7006121662 0.5612159454 O1 -0.3770620000 2 N0_1 N -0.1936749361 1.0727336723 0.6006793876 N -0.5066723000 2 C7_1 C -0.0794202657 1.2562638168 0.6712942173 C3 -0.1393062000 2 H6_1 H 0.0271254885 1.4026185852 0.7326562199 H 0.1201610000 0 C8_1 C -0.2626683667 1.2041143067 0.6017330763 C3 0.4517458000 2 H0_1 H -0.2050967006 0.9591450977 0.5729899880 H 0.3325750000 0 H7_1 H -0.1260451015 1.3924373502 0.6752143974 H 0.1201610000 0 S0_1 S -0.3381688693 1.4294913169 0.5587884534 S2 -0.0456008000 3 C9_1 C -0.2858893832 1.1735125461 0.6327979764 C3 -0.4854364000 2 C11_1 C -0.4004731909 1.4870726832 0.5817038583 C3 0.0995224000 2 C0_1 C -0.2391820459 0.9828014079 0.6700885715 C2 0.5043514000 1 C10_1 C -0.3641215359 1.3384413685 0.6211234828 C3 -0.1193350000 2 C1_1 C -0.4828394625 1.6706987738 0.5581350880 C4 -0.1639421000 3 N2_1 N -0.2000722440 0.8198626345 0.7005085176 N -0.4826460000 1 H8_1 H -0.3927751210 1.3436622449 0.6410798179 H 0.1201610000 0 H1_1 H -0.5372071663 1.5147463770 0.5365863817 H 0.0677642000 0 H2_1 H -0.4794749848 1.8647467571 0.5386806464 H 0.0677642000 0 H3_1 H -0.4975513947 1.7757724364 0.5813155843 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_454 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 7.2352573405 _cell_length_b 3.9461855220 _cell_length_c 83.4223450544 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.8839741203 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2959979946 0.9827550365 0.0441386847 S2 -0.0456008000 3 C8_0 C -0.5097563245 1.1347514699 0.0490646229 C3 0.4517458000 2 C11_0 C -0.3299036818 1.1032066469 0.0241457170 C3 0.0995224000 2 N0_0 N -0.5878890599 1.1183069128 0.0636621151 N -0.5066723000 2 C9_0 C -0.6019999261 1.2821063012 0.0355894868 C3 -0.4854364000 2 C1_0 C -0.1865286919 1.0370686370 0.0123149014 C4 -0.1639421000 3 C10_0 C -0.4979149644 1.2581169180 0.0215629044 C3 -0.1193350000 2 C2_0 C -0.5270983643 0.9857259093 0.0781523488 C3 0.4659746000 2 H0_0 H -0.7202783912 1.2179610540 0.0642561742 H 0.3325750000 0 C0_0 C -0.7749027460 1.4432312528 0.0362310344 C2 0.5043514000 1 H1_0 H -0.1557706586 0.7655251424 0.0113290376 H 0.0677642000 0 H2_0 H -0.0557053888 1.1638917994 0.0158357853 H 0.0677642000 0 H3_0 H -0.2353025011 1.1305592972 0.0004481840 H 0.0677642000 0 H8_0 H -0.5480113309 1.3542614167 0.0099328924 H 0.1201610000 0 C3_0 C -0.6437629971 1.0009315956 0.0915638801 C3 -0.3694294000 2 C7_0 C -0.3521526524 0.8307212737 0.0808559000 C3 -0.1393062000 2 N2_0 N -0.9171620053 1.5828788310 0.0369818841 N -0.4826460000 1 N1_0 N -0.8218992729 1.1614616091 0.0907027700 N 0.6580224000 2 C4_0 C -0.5848229059 0.8637844806 0.1065082721 C3 -0.0094750000 2 C6_0 C -0.2970587306 0.6960432718 0.0956702283 C3 -0.1201610000 2 H7_0 H -0.2567951926 0.8150939048 0.0712170050 H 0.1201610000 0 O0_0 O -0.9127714659 1.1766752259 0.1030003216 O1 -0.3770620000 2 O1_0 O -0.8838614936 1.2893305133 0.0775434708 O1 -0.3770620000 2 C5_0 C -0.4136610564 0.7110869916 0.1086203359 C3 -0.1201610000 2 H4_0 H -0.6773074854 0.8805501747 0.1163443240 H 0.1201610000 0 H6_0 H -0.1618842044 0.5746396814 0.0971222896 H 0.1201610000 0 H5_0 H -0.3711159428 0.6032120013 0.1202352996 H 0.1201610000 0 H5_1 H -0.1413055077 1.1026814627 0.1270731810 H 0.1201610000 0 C5_1 C -0.0988951377 1.2119522324 0.1386618746 C3 -0.1201610000 2 C4_1 C 0.0723464208 1.3644434547 0.1407556358 C3 -0.0094750000 2 C6_1 C -0.2157910239 1.1990648008 0.1515969633 C3 -0.1201610000 2 C3_1 C 0.1310769085 1.5034224482 0.1556671533 C3 -0.3694294000 2 H4_1 H 0.1650308139 1.3797376700 0.1309286279 H 0.1201610000 0 C7_1 C -0.1609398448 1.3357208040 0.1663762037 C3 -0.1393062000 2 H6_1 H -0.3510466759 1.0779340165 0.1501594512 H 0.1201610000 0 N1_1 N 0.3092739854 1.6636948598 0.1565063483 N 0.6580224000 2 C2_1 C 0.0140765258 1.4905430847 0.1690606433 C3 0.4659746000 2 H7_1 H -0.2566142421 1.3220750531 0.1759977294 H 0.1201610000 0 O0_1 O 0.3709092363 1.7937918974 0.1696224657 O1 -0.3770620000 2 O1_1 O 0.4004944510 1.6765434651 0.1442307739 O1 -0.3770620000 2 N0_1 N 0.0745368666 1.6254076795 0.1835102209 N -0.5066723000 2 C8_1 C -0.0041300763 1.6451192219 0.1980756853 C3 0.4517458000 2 H0_1 H 0.2068896647 1.7251218216 0.1829000436 H 0.3325750000 0 S0_1 S -0.2168608267 1.4896429673 0.2030801750 S2 -0.0456008000 3 C9_1 C 0.0868846449 1.7982583527 0.2114596287 C3 -0.4854364000 2 C11_1 C -0.1839279811 1.6154018603 0.2230072847 C3 0.0995224000 2 C0_1 C 0.2598511657 1.9590891389 0.2107691840 C2 0.5043514000 1 C10_1 C -0.0175357444 1.7768011956 0.2254777080 C3 -0.1193350000 2 C1_1 C -0.3261707302 1.5444753667 0.2348982803 C4 -0.1639421000 3 N2_1 N 0.4026324835 2.0966777141 0.2099701934 N -0.4826460000 1 H8_1 H 0.0304389101 1.8839523665 0.2369533120 H 0.1201610000 0 H1_1 H -0.4574613667 1.6724294058 0.2316140289 H 0.0677642000 0 H2_1 H -0.2759242512 1.6328087701 0.2468122393 H 0.0677642000 0 H3_1 H -0.3565584762 1.2725510750 0.2356663572 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_455 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.4561737741 _cell_length_b 15.0362092310 _cell_length_c 21.3175615395 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.0033203082 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3775345131 0.2749171256 -0.9278349560 S2 -0.0456008000 3 C8_0 C -0.3324977010 0.1658117377 -0.9099873983 C3 0.4517458000 2 C11_0 C -0.4294501354 0.3050800827 -0.8485261069 C3 0.0995224000 2 N0_0 N -0.2688290237 0.1009426631 -0.9530346915 N -0.5066723000 2 C9_0 C -0.3640669087 0.1533751091 -0.8438113271 C3 -0.4854364000 2 C1_0 C -0.4793273155 0.3983765783 -0.8304057429 C4 -0.1639421000 3 C10_0 C -0.4164575652 0.2336032492 -0.8099663292 C3 -0.1193350000 2 C2_0 C -0.2520013913 0.0987861579 -1.0179890256 C3 0.4659746000 2 H0_0 H -0.2312053359 0.0411171846 -0.9350922032 H 0.3325750000 0 C0_0 C -0.3581630044 0.0713872333 -0.8123261291 C2 0.5043514000 1 H1_0 H -0.4662620112 0.4087789533 -0.7803281580 H 0.0677642000 0 H2_0 H -0.6200429575 0.4136444880 -0.8357427953 H 0.0677642000 0 H3_0 H -0.3906843421 0.4460378440 -0.8593573903 H 0.0677642000 0 H8_0 H -0.4416268804 0.2367346426 -0.7583631312 H 0.1201610000 0 C3_0 C -0.1836175367 0.0209409644 -1.0528588968 C3 -0.3694294000 2 C7_0 C -0.3008344202 0.1711185669 -1.0543191342 C3 -0.1393062000 2 N2_0 N -0.3617086909 0.0046084493 -0.7838307436 N -0.4826460000 1 N1_0 N -0.1157007644 -0.0550656351 -1.0233828964 N 0.6580224000 2 C4_0 C -0.1782219342 0.0163614769 -1.1189693895 C3 -0.0094750000 2 C6_0 C -0.2885121200 0.1657923811 -1.1196240925 C3 -0.1201610000 2 H7_0 H -0.3531710958 0.2323730646 -1.0313788049 H 0.1201610000 0 O0_0 O -0.0535505047 -0.1195819885 -1.0567874011 O1 -0.3770620000 2 O1_0 O -0.1173668185 -0.0546487731 -0.9638511920 O1 -0.3770620000 2 C5_0 C -0.2302313727 0.0876950042 -1.1526682854 C3 -0.1201610000 2 H4_0 H -0.1325061164 -0.0454944691 -1.1424774337 H 0.1201610000 0 H6_0 H -0.3286276352 0.2235129266 -1.1450108656 H 0.1201610000 0 H5_0 H -0.2306681435 0.0818649764 -1.2035246954 H 0.1201610000 0 C0_1 C -0.0006520647 0.3800037109 -0.8949613773 C2 0.5043514000 1 N2_1 N -0.0496016767 0.4449344703 -0.9175275306 N -0.4826460000 1 C9_1 C 0.0558545421 0.2991399485 -0.8709922920 C3 -0.4854364000 2 C8_1 C 0.1169324318 0.2280299959 -0.9115813308 C3 0.4517458000 2 C10_1 C 0.0488851540 0.2773354100 -0.8054646111 C3 -0.1193350000 2 S0_1 S 0.1637216476 0.1370466016 -0.8677111179 S2 -0.0456008000 3 N0_1 N 0.1278315779 0.2331435233 -0.9761297339 N -0.5066723000 2 C11_1 C 0.1019255593 0.1919434612 -0.7958254365 C3 0.0995224000 2 H8_1 H 0.0068575920 0.3248753096 -0.7675696408 H 0.1201610000 0 C2_1 C 0.1878757144 0.1747446817 -1.0241175346 C3 0.4659746000 2 H0_1 H 0.0805324167 0.2914251115 -0.9939537406 H 0.3325750000 0 C1_1 C 0.1140332628 0.1441816409 -0.7352102178 C4 -0.1639421000 3 C3_1 C 0.1820225016 0.1996568372 -1.0888069588 C3 -0.3694294000 2 C7_1 C 0.2574689996 0.0893747225 -1.0139625284 C3 -0.1393062000 2 H1_1 H 0.2525208489 0.1455171719 -0.7232718348 H 0.0677642000 0 H2_1 H 0.0215965663 0.1748277179 -0.6960279487 H 0.0677642000 0 H3_1 H 0.0746271389 0.0740284870 -0.7377698611 H 0.0677642000 0 N1_1 N 0.1147680386 0.2841271527 -1.1057719134 N 0.6580224000 2 C4_1 C 0.2420958364 0.1406151208 -1.1389041770 C3 -0.0094750000 2 C6_1 C 0.3144312915 0.0321548965 -1.0640152719 C3 -0.1201610000 2 H7_1 H 0.2704686914 0.0669055951 -0.9663788780 H 0.1201610000 0 O0_1 O 0.0448261358 0.3369827778 -1.0623471032 O1 -0.3770620000 2 O1_1 O 0.1248524204 0.3045361225 -1.1629951270 O1 -0.3770620000 2 C5_1 C 0.3070868785 0.0572985179 -1.1270644355 C3 -0.1201610000 2 H4_1 H 0.2341580999 0.1629642927 -1.1869182428 H 0.1201610000 0 H6_1 H 0.3680427927 -0.0328855252 -1.0540795044 H 0.1201610000 0 H5_1 H 0.3551811164 0.0123321863 -1.1661536212 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_456 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 45.7468694776 _cell_length_b 3.8748532213 _cell_length_c 39.8391711591 _cell_angle_alpha 90.0000000000 _cell_angle_beta 41.9250376612 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9482611054 1.2895876992 -0.8564379027 S2 -0.0456008000 3 C8_0 C 0.8960937731 1.2828922239 -0.7951891557 C3 0.4517458000 2 C11_0 C 0.9313162385 1.1002174273 -0.8794151105 C3 0.0995224000 2 N0_0 N 0.8827145406 1.4009456912 -0.7530289385 N -0.5066723000 2 C9_0 C 0.8666835209 1.1343122321 -0.7929503763 C3 -0.4854364000 2 C1_0 C 0.9628624581 1.0265161987 -0.9339801008 C4 -0.1639421000 3 C10_0 C 0.8874427041 1.0310865012 -0.8411500291 C3 -0.1193350000 2 C2_0 C 0.9043584936 1.5640366470 -0.7459507758 C3 0.4659746000 2 H0_0 H 0.8497686972 1.3703280937 -0.7191835764 H 0.3325750000 0 C0_0 C 0.8217598551 1.0996272800 -0.7476061625 C2 0.5043514000 1 H1_0 H 0.9778077449 1.2636565686 -0.9565775767 H 0.0677642000 0 H2_0 H 0.9456080815 0.8972907611 -0.9398998891 H 0.0677642000 0 H3_0 H 0.9897463811 0.8601764661 -0.9483574683 H 0.0677642000 0 H8_0 H 0.8701493544 0.9067324124 -0.8469278285 H 0.1201610000 0 C3_0 C 0.8808520429 1.6678552534 -0.6963442204 C3 -0.3694294000 2 C7_0 C 0.9495609649 1.6396568243 -0.7854232182 C3 -0.1393062000 2 N2_0 N 0.7844364124 1.0758135115 -0.7094107073 N -0.4826460000 1 N1_0 N 0.8348963302 1.6072487024 -0.6527449281 N 0.6580224000 2 C4_0 C 0.9025065419 1.8355279716 -0.6883173499 C3 -0.0094750000 2 C6_0 C 0.9701899477 1.8046264839 -0.7765994251 C3 -0.1201610000 2 H7_0 H 0.9691286403 1.5672963867 -0.8238136824 H 0.1201610000 0 O0_0 O 0.8137919595 1.4458297777 -0.6571934518 O1 -0.3770620000 2 O1_0 O 0.8165222688 1.7129986871 -0.6110634169 O1 -0.3770620000 2 C5_0 C 0.9467354231 1.9032638400 -0.7278004217 C3 -0.1201610000 2 H4_0 H 0.8833230024 1.9111543288 -0.6501682142 H 0.1201610000 0 H6_0 H 1.0050239556 1.8601738644 -0.8084558994 H 0.1201610000 0 H5_0 H 0.9625517516 2.0364678363 -0.7205762990 H 0.1201610000 0 N2_1 N 1.0429464240 1.4770638176 -0.9669388598 N -0.4826460000 1 C0_1 C 1.0772772826 1.5913959664 -1.0031984386 C2 0.5043514000 1 C9_1 C 1.1188370567 1.7229358719 -1.0468864717 C3 -0.4854364000 2 C8_1 C 1.1463667579 1.8841649762 -1.0469238655 C3 0.4517458000 2 C10_1 C 1.1381650621 1.7034611507 -1.0959978936 C3 -0.1193350000 2 S0_1 S 1.1952486176 1.9992131883 -1.1072996545 S2 -0.0456008000 3 N0_1 N 1.1337718104 1.9520346138 -1.0037668910 N -0.5066723000 2 C11_1 C 1.1792396461 1.8430671040 -1.1325835188 C3 0.0995224000 2 H8_1 H 1.1218037018 1.5863885024 -1.1034321056 H 0.1201610000 0 C2_1 C 1.1559969453 2.1008849705 -0.9965767536 C3 0.4659746000 2 H0_1 H 1.1012548628 1.9082959985 -0.9699359820 H 0.3325750000 0 C1_1 C 1.2094304279 1.8692877233 -1.1876407264 C4 -0.1639421000 3 C3_1 C 1.1332299086 2.1978050208 -0.9470745582 C3 -0.3694294000 2 C7_1 C 1.2014448469 2.1665675263 -1.0362343534 C3 -0.1393062000 2 H1_1 H 1.2416411830 1.7610324303 -1.2090158018 H 0.0677642000 0 H2_1 H 1.1959234927 1.7270453667 -1.1975337914 H 0.0677642000 0 H3_1 H 1.2145645917 2.1385804127 -1.1997261811 H 0.0677642000 0 N1_1 N 1.0872076833 2.1409067641 -0.9031822486 N 0.6580224000 2 C4_1 C 1.1556183058 2.3546910308 -0.9394150284 C3 -0.0094750000 2 C6_1 C 1.2227926920 2.3214944371 -1.0277981293 C3 -0.1201610000 2 H7_1 H 1.2210199059 2.0857999821 -1.0743456510 H 0.1201610000 0 O0_1 O 1.0689065221 2.2559905286 -0.8618766563 O1 -0.3770620000 2 O1_1 O 1.0660905036 1.9731274418 -0.9071252589 O1 -0.3770620000 2 C5_1 C 1.1999898233 2.4177558201 -0.9792008710 C3 -0.1201610000 2 H4_1 H 1.1369156473 2.4243951668 -0.9012494661 H 0.1201610000 0 H6_1 H 1.2578761414 2.3662878885 -1.0597485405 H 0.1201610000 0 H5_1 H 1.2166413062 2.5390438087 -0.9723758238 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_457 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8859913249 _cell_length_b 15.2855200847 _cell_length_c 20.6275740642 _cell_angle_alpha 95.2526820536 _cell_angle_beta 79.3397409972 _cell_angle_gamma 100.1307864445 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4535466204 0.5818120554 0.2865737271 S2 -0.0456008000 3 C8_0 C 0.4914628969 0.6909804970 0.2671181914 C3 0.4517458000 2 C11_0 C 0.2111541332 0.6005836239 0.3646538386 C3 0.0995224000 2 N0_0 N 0.6553871889 0.7270855092 0.2084540850 N -0.5066723000 2 C9_0 C 0.3159712761 0.7400922370 0.3200161343 C3 -0.4854364000 2 C1_0 C 0.0863172532 0.5267294626 0.4099118698 C4 -0.1639421000 3 C10_0 C 0.1576201252 0.6872396692 0.3747558346 C3 -0.1193350000 2 C2_0 C 0.8267188328 0.6902008480 0.1512681839 C3 0.4659746000 2 H0_0 H 0.6309481125 0.7924442791 0.2032707986 H 0.3325750000 0 C0_0 C 0.2884448520 0.8306440021 0.3183353916 C2 0.5043514000 1 H1_0 H 0.3069362941 0.4984164973 0.4214637721 H 0.0677642000 0 H2_0 H -0.0873681402 0.4719331879 0.3878970808 H 0.0677642000 0 H3_0 H -0.0623031653 0.5518598905 0.4562055957 H 0.0677642000 0 H8_0 H 0.0042032005 0.7123752614 0.4199574579 H 0.1201610000 0 C3_0 C 0.9185742020 0.7387974664 0.0924782727 C3 -0.3694294000 2 C7_0 C 0.9181805136 0.6039151514 0.1458070937 C3 -0.1393062000 2 N2_0 N 0.2594030865 0.9055647189 0.3175868768 N -0.4826460000 1 N1_0 N 0.8231834813 0.8244793880 0.0898026703 N 0.6580224000 2 C4_0 C 1.0924348409 0.7017366392 0.0331341564 C3 -0.0094750000 2 C6_0 C 1.0912505291 0.5690718808 0.0870181977 C3 -0.1201610000 2 H7_0 H 0.8596196132 0.5627968110 0.1880434050 H 0.1201610000 0 O0_0 O 0.6991576798 0.8654353791 0.1428908980 O1 -0.3770620000 2 O1_0 O 0.8597868944 0.8569933390 0.0351217026 O1 -0.3770620000 2 C5_0 C 1.1810251682 0.6176846033 0.0299273567 C3 -0.1201610000 2 H4_0 H 1.1547442952 0.7418654401 -0.0096757216 H 0.1201610000 0 H6_0 H 1.1580026661 0.5026300594 0.0864385103 H 0.1201610000 0 H5_0 H 1.3190444255 0.5899994761 -0.0161032337 H 0.1201610000 0 N2_1 N -0.0879868997 0.4007790371 0.1923413510 N -0.4826460000 1 C0_1 C -0.0242196649 0.3282137515 0.1888895177 C2 0.5043514000 1 C9_1 C 0.0493625753 0.2405062326 0.1840928972 C3 -0.4854364000 2 C8_1 C -0.0193531003 0.1865140943 0.2380256407 C3 0.4517458000 2 C10_1 C 0.1988599964 0.1965945148 0.1241599123 C3 -0.1193350000 2 S0_1 S 0.0993861628 0.0834833551 0.2128137470 S2 -0.0456008000 3 N0_1 N -0.1694737776 0.2142276793 0.3003942524 N -0.5066723000 2 C11_1 C 0.2439128464 0.1114456516 0.1315004404 C3 0.0995224000 2 H8_1 H 0.2675573672 0.2272413921 0.0769582161 H 0.1201610000 0 C2_1 C -0.2093283628 0.1786034720 0.3602610353 C3 0.4659746000 2 H0_1 H -0.2586639449 0.2749767342 0.3054254890 H 0.3325750000 0 C1_1 C 0.3851022262 0.0448829023 0.0809048296 C4 -0.1639421000 3 C3_1 C -0.3569447581 0.2256134402 0.4194990690 C3 -0.3694294000 2 C7_1 C -0.1082499489 0.0961871160 0.3680173437 C3 -0.1393062000 2 H1_1 H 0.1698639242 0.0030314092 0.0591037375 H 0.0677642000 0 H2_1 H 0.5227607473 0.0003006772 0.1017771227 H 0.0677642000 0 H3_1 H 0.5709484066 0.0790015522 0.0408626638 H 0.0677642000 0 N1_1 N -0.4823236213 0.3079930992 0.4190240487 N 0.6580224000 2 C4_1 C -0.3884681805 0.1914766210 0.4816695463 C3 -0.0094750000 2 C6_1 C -0.1438074922 0.0638931584 0.4297169006 C3 -0.1201610000 2 H7_1 H 0.0015210592 0.0559968429 0.3255755580 H 0.1201610000 0 O0_1 O -0.4733157187 0.3405925253 0.3640854472 O1 -0.3770620000 2 O1_1 O -0.6009719884 0.3463816645 0.4723543682 O1 -0.3770620000 2 C5_1 C -0.2815190839 0.1115870770 0.4874006531 C3 -0.1201610000 2 H4_1 H -0.4987387271 0.2304541798 0.5247424028 H 0.1201610000 0 H6_1 H -0.0599886936 0.0001682817 0.4324177212 H 0.1201610000 0 H5_1 H -0.3070077010 0.0861636975 0.5359700784 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_458 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9379125589 _cell_length_b 8.8824689530 _cell_length_c 9.3053156292 _cell_angle_alpha 91.7589339886 _cell_angle_beta 102.4724331812 _cell_angle_gamma 69.2164841009 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1932709605 0.6718180277 0.4856690793 S2 -0.0456008000 3 C8_0 C 0.1994386905 0.4809397063 0.4347125811 C3 0.4517458000 2 C11_0 C 0.0582419031 0.7619029645 0.3158376449 C3 0.0995224000 2 N0_0 N 0.2831664156 0.3405586867 0.5205654444 N -0.5066723000 2 C9_0 C 0.0971965169 0.4895674858 0.2898172561 C3 -0.4854364000 2 C1_0 C 0.0107266720 0.9363929377 0.2810900668 C4 -0.1639421000 3 C10_0 C 0.0179532942 0.6498547413 0.2248293167 C3 -0.1193350000 2 C2_0 C 0.3991607439 0.3056392684 0.6570678795 C3 0.4659746000 2 H0_0 H 0.2580630663 0.2393669757 0.4783289041 H 0.3325750000 0 C0_0 C 0.0776356353 0.3552614652 0.2136189219 C2 0.5043514000 1 H1_0 H -0.0733524863 1.0140837987 0.3529570403 H 0.0677642000 0 H2_0 H -0.0662995726 0.9653887093 0.1664946348 H 0.0677642000 0 H3_0 H 0.1345054978 0.9675607336 0.2920420685 H 0.0677642000 0 H8_0 H -0.0608515546 0.6796207987 0.1117021771 H 0.1201610000 0 C3_0 C 0.4600131094 0.1478324405 0.7272331901 C3 -0.3694294000 2 C7_0 C 0.4662653259 0.4189607878 0.7354886295 C3 -0.1393062000 2 N2_0 N 0.0596052156 0.2465232246 0.1457566095 N -0.4826460000 1 N1_0 N 0.4079083502 0.0192977717 0.6587515083 N 0.6580224000 2 C4_0 C 0.5773290390 0.1113406786 0.8682695084 C3 -0.0094750000 2 C6_0 C 0.5845689527 0.3790992293 0.8729208106 C3 -0.1201610000 2 H7_0 H 0.4299195836 0.5389889310 0.6865685875 H 0.1201610000 0 O0_0 O 0.3076885427 0.0434682949 0.5291011372 O1 -0.3770620000 2 O1_0 O 0.4612439598 -0.1138036780 0.7267107964 O1 -0.3770620000 2 C5_0 C 0.6392077430 0.2256333784 0.9418090014 C3 -0.1201610000 2 H4_0 H 0.6207142042 -0.0107020907 0.9149875740 H 0.1201610000 0 H6_0 H 0.6365117697 0.4692149653 0.9274288771 H 0.1201610000 0 H5_0 H 0.7325164386 0.1966466804 1.0497612831 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_459 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.2340167286 _cell_length_b 3.9973138320 _cell_length_c 41.2409275139 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9794527533 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1309997687 0.7133946022 0.4118363599 S2 -0.0456008000 3 C8_0 C 0.0921252008 0.5589076072 0.4023976948 C3 0.4517458000 2 C11_0 C -0.1440450999 0.5811818085 0.4522321224 C3 0.0995224000 2 N0_0 N 0.2041484638 0.5804905118 0.3732076715 N -0.5066723000 2 C9_0 C 0.1518406302 0.4020254108 0.4297769874 C3 -0.4854364000 2 C1_0 C -0.3124127575 0.6484156887 0.4759325853 C4 -0.1639421000 3 C10_0 C 0.0159762848 0.4203652535 0.4578662870 C3 -0.1193350000 2 C2_0 C 0.1790226287 0.7211341213 0.3438022542 C3 0.4659746000 2 H0_0 H 0.3365928546 0.4776681157 0.3724591075 H 0.3325750000 0 C0_0 C 0.3248478082 0.2384771250 0.4283951333 C2 0.5043514000 1 H1_0 H -0.3323529362 0.9176303878 0.4804135317 H 0.0677642000 0 H2_0 H -0.2979315138 0.5248445923 0.4992666435 H 0.0677642000 0 H3_0 H -0.4390836880 0.5549598299 0.4668920046 H 0.0677642000 0 H8_0 H 0.0362721823 0.3128865407 0.4813947059 H 0.1201610000 0 C3_0 C 0.3282410457 0.7154922220 0.3174556481 C3 -0.3694294000 2 C7_0 C 0.0115975211 0.8770685218 0.3375442621 C3 -0.1393062000 2 N2_0 N 0.4682658716 0.0987997311 0.4264226064 N -0.4826460000 1 N1_0 N 0.5060707251 0.5667457739 0.3203763130 N 0.6580224000 2 C4_0 C 0.3048794005 0.8538055098 0.2868868890 C3 -0.0094750000 2 C6_0 C -0.0078194318 1.0151744766 0.3073379099 C3 -0.1201610000 2 H7_0 H -0.1064896349 0.8888999348 0.3565519179 H 0.1201610000 0 O0_0 O 0.5322265148 0.4163425828 0.3465588276 O1 -0.3770620000 2 O1_0 O 0.6320851063 0.5858301357 0.2969591514 O1 -0.3770620000 2 C5_0 C 0.1386460643 1.0019180245 0.2816443274 C3 -0.1201610000 2 H4_0 H 0.4216235682 0.8393735568 0.2676761131 H 0.1201610000 0 H6_0 H -0.1387754281 1.1365513134 0.3038292797 H 0.1201610000 0 H5_0 H 0.1221899937 1.1080139238 0.2578406438 H 0.1201610000 0 H1_1 H -0.3019034424 0.3166442171 0.2475703827 H 0.0677642000 0 C1_1 C -0.3196853188 0.2108172760 0.2236143666 C4 -0.1639421000 3 C11_1 C -0.1533857695 0.2897919376 0.1998450556 C3 0.0995224000 2 H2_1 H -0.3387550502 -0.0608876403 0.2262667987 H 0.0677642000 0 H3_1 H -0.4476605689 0.3122231629 0.2156025026 H 0.0677642000 0 S0_1 S -0.1399048123 0.1611030552 0.1593518516 S2 -0.0456008000 3 C10_1 C 0.0052028289 0.4554397306 0.2054808597 C3 -0.1193350000 2 C8_1 C 0.0821008482 0.3205740015 0.1499199854 C3 0.4517458000 2 C9_1 C 0.1408972289 0.4774408935 0.1773731525 C3 -0.4854364000 2 H8_1 H 0.0246783847 0.5651624944 0.2289764211 H 0.1201610000 0 N0_1 N 0.1940299078 0.3003209518 0.1207038696 N -0.5066723000 2 C0_1 C 0.3139135583 0.6404308147 0.1762739519 C2 0.5043514000 1 C2_1 C 0.1681828382 0.1603726031 0.0913056087 C3 0.4659746000 2 H0_1 H 0.3267497899 0.4016802010 0.1199713230 H 0.3325750000 0 N2_1 N 0.4577654200 0.7783750601 0.1745414234 N -0.4826460000 1 C3_1 C 0.3159007704 0.1694661489 0.0646880195 C3 -0.3694294000 2 C7_1 C 0.0006092721 0.0035999715 0.0852439143 C3 -0.1393062000 2 N1_1 N 0.4909230719 0.3313669293 0.0669629099 N 0.6580224000 2 C4_1 C 0.2927502999 0.0245426705 0.0343971362 C3 -0.0094750000 2 C6_1 C -0.0190530870 -0.1389380416 0.0552335141 C3 -0.1201610000 2 H7_1 H -0.1173166016 -0.0065886137 0.1042860504 H 0.1201610000 0 O0_1 O 0.6103890058 0.3400009331 0.0424433871 O1 -0.3770620000 2 O1_1 O 0.5210942062 0.4668984584 0.0936507964 O1 -0.3770620000 2 C5_1 C 0.1276385990 -0.1300782172 0.0295653016 C3 -0.1201610000 2 H4_1 H 0.4079824214 0.0371029724 0.0148970901 H 0.1201610000 0 H6_1 H -0.1501377600 -0.2612479605 0.0518936988 H 0.1201610000 0 H5_1 H 0.1128143913 -0.2437387019 0.0060418010 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_460 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.9562070137 _cell_length_b 10.8995004039 _cell_length_c 15.9918284888 _cell_angle_alpha 88.6754902979 _cell_angle_beta 99.6452787629 _cell_angle_gamma 82.1906953295 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1773001858 0.2500370510 0.9798431767 S2 -0.0456008000 3 C8_0 C 0.2084695166 0.1101039042 0.9314163017 C3 0.4517458000 2 C11_0 C 0.1240738435 0.3363979229 0.8838015789 C3 0.0995224000 2 N0_0 N 0.2499195217 -0.0062547697 0.9701718614 N -0.5066723000 2 C9_0 C 0.1814747937 0.1316580956 0.8430189491 C3 -0.4854364000 2 C1_0 C 0.0714113605 0.4734586310 0.8836208156 C4 -0.1639421000 3 C10_0 C 0.1328533594 0.2602006551 0.8173092235 C3 -0.1193350000 2 C2_0 C 0.2772417022 -0.0456892945 1.0540189255 C3 0.4659746000 2 H0_0 H 0.2567104475 -0.0809750770 0.9310879977 H 0.3325750000 0 C0_0 C 0.2008133527 0.0349322894 0.7867942168 C2 0.5043514000 1 H1_0 H 0.1854709334 0.5171617754 0.9236558649 H 0.0677642000 0 H2_0 H -0.0672511530 0.4981342336 0.9078524462 H 0.0677642000 0 H3_0 H 0.0502137942 0.5134992933 0.8186775939 H 0.0677642000 0 H8_0 H 0.0997406045 0.2934562102 0.7510403588 H 0.1201610000 0 C3_0 C 0.3103559701 -0.1757306199 1.0776471475 C3 -0.3694294000 2 C7_0 C 0.2742576189 0.0363865812 1.1209236329 C3 -0.1393062000 2 N2_0 N 0.2204213437 -0.0465186841 0.7410211906 N -0.4826460000 1 N1_0 N 0.3223146054 -0.2699083192 1.0166543531 N 0.6580224000 2 C4_0 C 0.3316448131 -0.2170101914 1.1629576892 C3 -0.0094750000 2 C6_0 C 0.2966493937 -0.0065010514 1.2045845615 C3 -0.1201610000 2 H7_0 H 0.2535522222 0.1359404625 1.1077126623 H 0.1201610000 0 O0_0 O 0.2955888972 -0.2376696302 0.9383940924 O1 -0.3770620000 2 O1_0 O 0.3581229479 -0.3812667833 1.0414596488 O1 -0.3770620000 2 C5_0 C 0.3230167084 -0.1337770896 1.2264878280 C3 -0.1201610000 2 H4_0 H 0.3519411875 -0.3165228325 1.1765992004 H 0.1201610000 0 H6_0 H 0.2915006071 0.0616482564 1.2531412540 H 0.1201610000 0 H5_0 H 0.3305306306 -0.1668630058 1.2918928742 H 0.1201610000 0 H3_1 H 0.3498416644 0.3963446069 1.1999635504 H 0.0677642000 0 C1_1 C 0.5107922876 0.3705869235 1.2147333004 C4 -0.1639421000 3 C11_1 C 0.5890675724 0.3956427323 1.3043646214 C3 0.0995224000 2 H1_1 H 0.5461777505 0.2713568770 1.2051764102 H 0.0677642000 0 H2_1 H 0.5756144328 0.4210915060 1.1688590602 H 0.0677642000 0 S0_1 S 0.6054039669 0.5467568363 1.3343035684 S2 -0.0456008000 3 C10_1 C 0.6525639692 0.3137557696 1.3726930119 C3 -0.1193350000 2 C8_1 C 0.6978973540 0.5017190182 1.4390525246 C3 0.4517458000 2 C9_1 C 0.7137179887 0.3722151339 1.4498782554 C3 -0.4854364000 2 H8_1 H 0.6601848658 0.2139442645 1.3674661108 H 0.1201610000 0 N0_1 N 0.7532860869 0.5753156049 1.5044680275 N -0.5066723000 2 C0_1 C 0.7812185948 0.3108667534 1.5299706951 C2 0.5043514000 1 C2_1 C 0.7531943651 0.7007052828 1.5086464623 C3 0.4659746000 2 H0_1 H 0.8075520943 0.5307885807 1.5635403505 H 0.3325750000 0 N2_1 N 0.8369237195 0.2628708105 1.5976904402 N -0.4826460000 1 C3_1 C 0.8210702563 0.7522694843 1.5880194004 C3 -0.3694294000 2 C7_1 C 0.6906941252 0.7848633843 1.4377900352 C3 -0.1393062000 2 N1_1 N 0.8770758270 0.6787557075 1.6662398210 N 0.6580224000 2 C4_1 C 0.8357513055 0.8792359333 1.5927556273 C3 -0.0094750000 2 C6_1 C 0.7010415838 0.9102215713 1.4441899230 C3 -0.1201610000 2 H7_1 H 0.6364565994 0.7509723937 1.3761950797 H 0.1201610000 0 O0_1 O 0.9085083713 0.7313161178 1.7344543934 O1 -0.3770620000 2 O1_1 O 0.8912053589 0.5613959013 1.6644083772 O1 -0.3770620000 2 C5_1 C 0.7765963546 0.9583241406 1.5216524043 C3 -0.1201610000 2 H4_1 H 0.9010131147 0.9121794570 1.6532194828 H 0.1201610000 0 H6_1 H 0.6551391546 0.9709411365 1.3872101947 H 0.1201610000 0 H5_1 H 0.7911305972 1.0560919661 1.5264146486 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_461 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 8.2140015785 _cell_length_b 12.8264610959 _cell_length_c 22.6594589590 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4486625021 0.6886599428 0.4746281967 S2 -0.0456008000 3 C8_0 C 0.5937086236 0.6271527527 0.4316904449 C3 0.4517458000 2 C11_0 C 0.5511942711 0.6608935261 0.5399786268 C3 0.0995224000 2 N0_0 N 0.5972051898 0.6241737555 0.3710304393 N -0.5066723000 2 C9_0 C 0.7180344417 0.5878457519 0.4675903646 C3 -0.4854364000 2 C1_0 C 0.4815493679 0.6944327786 0.5976893086 C4 -0.1639421000 3 C10_0 C 0.6925671290 0.6080733915 0.5290091639 C3 -0.1193350000 2 C2_0 C 0.4711301581 0.6215127095 0.3312058066 C3 0.4659746000 2 H0_0 H 0.7091550067 0.6224469715 0.3501601097 H 0.3325750000 0 C0_0 C 0.8482992610 0.5310416873 0.4430789882 C2 0.5043514000 1 H1_0 H 0.4646617514 0.7794462891 0.5992831835 H 0.0677642000 0 H2_0 H 0.5656969579 0.6729586045 0.6332780011 H 0.0677642000 0 H3_0 H 0.3626698450 0.6575799040 0.6059225159 H 0.0677642000 0 H8_0 H 0.7777893176 0.5839068042 0.5631583098 H 0.1201610000 0 C3_0 C 0.5025908291 0.6258329474 0.2690595758 C3 -0.3694294000 2 C7_0 C 0.3072464872 0.6120476870 0.3488860675 C3 -0.1393062000 2 N2_0 N 0.9521406554 0.4831852836 0.4201792793 N -0.4826460000 1 N1_0 N 0.6643513090 0.6334899358 0.2452951149 N 0.6580224000 2 C4_0 C 0.3740734979 0.6220040381 0.2282046881 C3 -0.0094750000 2 C6_0 C 0.1823218846 0.6094502688 0.3080009863 C3 -0.1201610000 2 H7_0 H 0.2784488373 0.6039005851 0.3955175110 H 0.1201610000 0 O0_0 O 0.7853554069 0.6328390186 0.2802123585 O1 -0.3770620000 2 O1_0 O 0.6831371426 0.6400535551 0.1910855731 O1 -0.3770620000 2 C5_0 C 0.2145977510 0.6153655437 0.2472474012 C3 -0.1201610000 2 H4_0 H 0.4051556068 0.6232447151 0.1815436751 H 0.1201610000 0 H6_0 H 0.0576439702 0.6004379886 0.3234277016 H 0.1201610000 0 H5_0 H 0.1146513125 0.6133617778 0.2157147540 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_462 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.4162900619 _cell_length_b 3.8653487550 _cell_length_c 42.2119509437 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7947847336 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2094006760 0.4109313832 0.1789675965 S2 -0.0456008000 3 C8_0 C -0.3233370591 0.2795725544 0.1758064275 C3 0.4517458000 2 C11_0 C -0.2241046219 0.5520824422 0.2177509469 C3 0.0995224000 2 N0_0 N -0.3650316767 0.1350852455 0.1497734415 N -0.5066723000 2 C9_0 C -0.3712272475 0.3500156583 0.2041254170 C3 -0.4854364000 2 C1_0 C -0.1430345078 0.6902433238 0.2356931133 C4 -0.1639421000 3 C10_0 C -0.3137971673 0.5057240916 0.2276439399 C3 -0.1193350000 2 C2_0 C -0.3293691607 0.0121219849 0.1217363314 C3 0.4659746000 2 H0_0 H -0.4362175781 0.0991535534 0.1509706105 H 0.3325750000 0 C0_0 C -0.4649382224 0.2576855794 0.2085943692 C2 0.5043514000 1 H1_0 H -0.1044418086 0.8838772409 0.2218980083 H 0.0677642000 0 H2_0 H -0.0935591371 0.4835474722 0.2417991876 H 0.0677642000 0 H3_0 H -0.1672381231 0.8098316997 0.2578005797 H 0.0677642000 0 H8_0 H -0.3405806339 0.5800963459 0.2508352561 H 0.1201610000 0 C3_0 C -0.3896804560 -0.1381163210 0.0984795306 C3 -0.3694294000 2 C7_0 C -0.2338005589 0.0188690412 0.1142471202 C3 -0.1393062000 2 N2_0 N -0.5424499951 0.1722837206 0.2114856744 N -0.4826460000 1 N1_0 N -0.4874188768 -0.1793562250 0.1034248319 N 0.6580224000 2 C4_0 C -0.3541891325 -0.2635499362 0.0695805374 C3 -0.0094750000 2 C6_0 C -0.2005566807 -0.1062512080 0.0857084156 C3 -0.1201610000 2 H7_0 H -0.1838804360 0.1190667816 0.1311495784 H 0.1201610000 0 O0_0 O -0.5244390532 -0.0583881646 0.1283675364 O1 -0.3770620000 2 O1_0 O -0.5344722043 -0.3361448627 0.0831888031 O1 -0.3770620000 2 C5_0 C -0.2606281137 -0.2466379116 0.0629745532 C3 -0.1201610000 2 H4_0 H -0.4033953127 -0.3763789024 0.0530725074 H 0.1201610000 0 H6_0 H -0.1264164047 -0.0979952306 0.0810194362 H 0.1201610000 0 H5_0 H -0.2323820388 -0.3470679297 0.0408734846 H 0.1201610000 0 O1_1 O -0.0241988131 -0.1069948505 0.1677896394 O1 -0.3770620000 2 N1_1 N 0.0186418930 -0.2770630164 0.1472309391 N 0.6580224000 2 O0_1 O -0.0209446044 -0.3737087884 0.1219630262 O1 -0.3770620000 2 C3_1 C 0.1141853467 -0.3608228590 0.1521075621 C3 -0.3694294000 2 C2_1 C 0.1704765628 -0.5226179510 0.1281850252 C3 0.4659746000 2 C4_1 C 0.1520728906 -0.2661392697 0.1815270346 C3 -0.0094750000 2 N0_1 N 0.1320075038 -0.6210317790 0.0998788022 N -0.5066723000 2 C7_1 C 0.2652127134 -0.5684639200 0.1354890996 C3 -0.1393062000 2 C5_1 C 0.2444476741 -0.3234618207 0.1879829804 C3 -0.1201610000 2 H4_1 H 0.1059219471 -0.1437301413 0.1985865546 H 0.1201610000 0 C8_1 C 0.1707023628 -0.7641392925 0.0731741377 C3 0.4517458000 2 H0_1 H 0.0618909061 -0.5621700674 0.0990858560 H 0.3325750000 0 C6_1 C 0.3010081642 -0.4721394665 0.1645006342 C3 -0.1201610000 2 H7_1 H 0.3126153853 -0.6815183746 0.1183384127 H 0.1201610000 0 H5_1 H 0.2740939658 -0.2500690702 0.2106725722 H 0.1201610000 0 S0_1 S 0.2832927743 -0.9072948501 0.0689050675 S2 -0.0456008000 3 C9_1 C 0.1210929581 -0.8202122691 0.0450372986 C3 -0.4854364000 2 H6_1 H 0.3742076071 -0.5145352114 0.1692245150 H 0.1201610000 0 C11_1 C 0.2661171175 -1.0339064957 0.0299012190 C3 0.0995224000 2 C0_1 C 0.0276445865 -0.7201030313 0.0415727319 C2 0.5043514000 1 C10_1 C 0.1765730752 -0.9737849247 0.0206933627 C3 -0.1193350000 2 C1_1 C 0.3456743841 -1.1776825096 0.0113691340 C4 -0.1639421000 3 N2_1 N -0.0497105949 -0.6305376552 0.0393673367 N -0.4826460000 1 H8_1 H 0.1491552467 -1.0395844350 -0.0025447733 H 0.1201610000 0 H1_1 H 0.3974196494 -0.9771264715 0.0056728838 H 0.0677642000 0 H2_1 H 0.3818145155 -1.3823933293 0.0245064308 H 0.0677642000 0 H3_1 H 0.3203509718 -1.2841611355 -0.0110515147 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_463 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 14.9846002600 _cell_length_b 3.9122132816 _cell_length_c 40.6952935914 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2078202013 0.9542590752 0.1925071247 S2 -0.0456008000 3 C8_0 C -0.1005431560 1.0751065844 0.1823891529 C3 0.4517458000 2 C11_0 C -0.1975006824 1.1024203430 0.2325994136 C3 0.0995224000 2 N0_0 N -0.0568437753 1.0240394738 0.1531612828 N -0.5066723000 2 C9_0 C -0.0590398393 1.2334887249 0.2093259727 C3 -0.4854364000 2 C1_0 C -0.2721181437 1.0623265739 0.2564802346 C4 -0.1639421000 3 C10_0 C -0.1153073844 1.2460487987 0.2375682801 C3 -0.1193350000 2 C2_0 C -0.0826125307 0.8740397971 0.1243822631 C3 0.4659746000 2 H0_0 H 0.0093868211 1.1010588917 0.1521872544 H 0.3325750000 0 C0_0 C 0.0282968974 1.3644633570 0.2076207473 C2 0.5043514000 1 H1_0 H -0.3334152094 1.1819329422 0.2471160206 H 0.0677642000 0 H2_0 H -0.2540151467 1.1824170571 0.2799317796 H 0.0677642000 0 H3_0 H -0.2867096816 0.7914782500 0.2611574524 H 0.0677642000 0 H8_0 H -0.0950398969 1.3604388742 0.2607496602 H 0.1201610000 0 C3_0 C -0.0194934790 0.8338927098 0.0981138335 C3 -0.3694294000 2 C7_0 C -0.1701216533 0.7526879501 0.1185846071 C3 -0.1393062000 2 N2_0 N 0.1007542465 1.4745516654 0.2052803177 N -0.4826460000 1 N1_0 N 0.0704001261 0.9572368758 0.0999679910 N 0.6580224000 2 C4_0 C -0.0444849997 0.6746802140 0.0685353976 C3 -0.0094750000 2 C6_0 C -0.1932100542 0.5972444444 0.0892848233 C3 -0.1201610000 2 H7_0 H -0.2218827145 0.7855577837 0.1370363931 H 0.1201610000 0 O0_0 O 0.0963640257 1.1134228985 0.1255429144 O1 -0.3770620000 2 O1_0 O 0.1215135032 0.9121421660 0.0760893515 O1 -0.3770620000 2 C5_0 C -0.1302391553 0.5557502096 0.0639563110 C3 -0.1201610000 2 H4_0 H 0.0061931043 0.6492377273 0.0495653799 H 0.1201610000 0 H6_0 H -0.2614314710 0.5072996662 0.0860614559 H 0.1201610000 0 H5_0 H -0.1487524879 0.4315165319 0.0410057765 H 0.1201610000 0 H5_1 H -0.0532090391 0.8863848618 0.2957641274 H 0.1201610000 0 C5_1 C -0.0347111428 1.0200582071 0.3182139501 C3 -0.1201610000 2 C4_1 C 0.0509879118 1.1422164458 0.3222328500 C3 -0.0094750000 2 C6_1 C -0.0977426899 1.0715197932 0.3433326414 C3 -0.1201610000 2 C3_1 C 0.0761923089 1.3100646347 0.3513452560 C3 -0.3694294000 2 H4_1 H 0.1013075890 1.1129298683 0.3031999154 H 0.1201610000 0 C7_1 C -0.0743069987 1.2347248573 0.3722004839 C3 -0.1393062000 2 H6_1 H -0.1661226291 0.9824356576 0.3402634099 H 0.1201610000 0 N1_1 N 0.1657710289 1.4383869586 0.3526624654 N 0.6580224000 2 C2_1 C 0.0134824586 1.3546725556 0.3776930675 C3 0.4659746000 2 H7_1 H -0.1259654294 1.2744662796 0.3905577259 H 0.1201610000 0 O0_1 O 0.2159152489 1.3976088355 0.3284485942 O1 -0.3770620000 2 O1_1 O 0.1922556370 1.5948296985 0.3781556927 O1 -0.3770620000 2 N0_1 N 0.0396419266 1.5080295737 0.4062550072 N -0.5066723000 2 C8_1 C -0.0039845058 1.5629341303 0.4354364075 C3 0.4517458000 2 H0_1 H 0.1059640314 1.5835050921 0.4051562332 H 0.3325750000 0 S0_1 S -0.1115039794 1.4456434156 0.4455699432 S2 -0.0456008000 3 C9_1 C 0.0376164840 1.7223729850 0.4622973250 C3 -0.4854364000 2 C11_1 C -0.1013326709 1.5976458316 0.4855180546 C3 0.0995224000 2 C0_1 C 0.1249214373 1.8533120265 0.4604588504 C2 0.5043514000 1 C10_1 C -0.0188321900 1.7389176614 0.4904900352 C3 -0.1193350000 2 C1_1 C -0.1769359796 1.5666637249 0.5090847256 C4 -0.1639421000 3 N2_1 N 0.1972681623 1.9640754319 0.4579456808 N -0.4826460000 1 H8_1 H 0.0012437202 1.8578917833 0.5134929480 H 0.1201610000 0 H1_1 H -0.1587008337 1.6878989419 0.5324499528 H 0.0677642000 0 H2_1 H -0.1935633377 1.2979583753 0.5139624583 H 0.0677642000 0 H3_1 H -0.2369774710 1.6915745419 0.4992960641 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_464 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 38.8267612704 _cell_length_b 4.0306299039 _cell_length_c 15.2558035917 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.4547043655 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6563868095 0.6079704815 -0.4254371388 S2 -0.0456008000 3 C8_0 C -0.6422484176 0.4768417471 -0.5216900077 C3 0.4517458000 2 C11_0 C -0.6935395908 0.7932426077 -0.4821014612 C3 0.0995224000 2 N0_0 N -0.6131181590 0.2929221580 -0.5288482283 N -0.5066723000 2 C9_0 C -0.6654679344 0.5833875796 -0.5957951589 C3 -0.4854364000 2 C1_0 C -0.7198887376 0.9441403836 -0.4321902981 C4 -0.1639421000 3 C10_0 C -0.6943777653 0.7630082987 -0.5717748941 C3 -0.1193350000 2 C2_0 C -0.5875241191 0.1645094791 -0.4661733833 C3 0.4659746000 2 H0_0 H -0.6094029403 0.2226247163 -0.5922347748 H 0.3325750000 0 C0_0 C -0.6613318760 0.5009167170 -0.6831700049 C2 0.5043514000 1 H1_0 H -0.7077336508 1.1136154579 -0.3803353843 H 0.0677642000 0 H2_0 H -0.7337628638 0.7530468675 -0.3993852912 H 0.0677642000 0 H3_0 H -0.7393069349 1.0811338573 -0.4778444441 H 0.0677642000 0 H8_0 H -0.7148294262 0.8677362177 -0.6202975143 H 0.1201610000 0 C3_0 C -0.5600860976 -0.0328219697 -0.4930559159 C3 -0.3694294000 2 C7_0 C -0.5864084271 0.2151493882 -0.3743392693 C3 -0.1393062000 2 N2_0 N -0.6580703641 0.4227920857 -0.7554633458 N -0.4826460000 1 N1_0 N -0.5597284842 -0.1306762566 -0.5833223136 N 0.6580224000 2 C4_0 C -0.5327679847 -0.1527270299 -0.4303400608 C3 -0.0094750000 2 C6_0 C -0.5595464533 0.0903360593 -0.3135409208 C3 -0.1201610000 2 H7_0 H -0.6068483081 0.3540521690 -0.3491517427 H 0.1201610000 0 O0_0 O -0.5830141774 -0.0213151087 -0.6434830799 O1 -0.3770620000 2 O1_0 O -0.5368311826 -0.3260052389 -0.6011491959 O1 -0.3770620000 2 C5_0 C -0.5322072705 -0.0901220016 -0.3411961186 C3 -0.1201610000 2 H4_0 H -0.5125712751 -0.3009367351 -0.4536536993 H 0.1201610000 0 H6_0 H -0.5600222954 0.1335532479 -0.2433085218 H 0.1201610000 0 H5_0 H -0.5111426370 -0.1865516658 -0.2929936910 H 0.1201610000 0 H8_1 H -0.7595999042 0.5521473276 -0.5756435137 H 0.1201610000 0 C10_1 C -0.7846435446 0.4460079266 -0.6028029514 C3 -0.1193350000 2 C9_1 C -0.8141872758 0.4491531425 -0.5570633912 C3 -0.4854364000 2 C11_1 C -0.7909354582 0.2991885599 -0.6844627107 C3 0.0995224000 2 C0_1 C -0.8149073320 0.5928758303 -0.4731919436 C2 0.5043514000 1 C8_1 C -0.8433687391 0.2950815810 -0.6056949734 C3 0.4517458000 2 S0_1 S -0.8337665081 0.1614483521 -0.7070451023 S2 -0.0456008000 3 C1_1 C -0.7666763445 0.2549753233 -0.7508246704 C4 -0.1639421000 3 N2_1 N -0.8161048058 0.7161438965 -0.4041025888 N -0.4826460000 1 N0_1 N -0.8739336117 0.2535057923 -0.5720773108 N -0.5066723000 2 H1_1 H -0.7637618000 -0.0076562644 -0.7676456921 H 0.0677642000 0 H2_1 H -0.7409283880 0.3543073463 -0.7241678823 H 0.0677642000 0 H3_1 H -0.7763608248 0.3850501762 -0.8129027273 H 0.0677642000 0 C2_1 C -0.9046941863 0.1034133105 -0.6058654857 C3 0.4659746000 2 H0_1 H -0.8741210955 0.3298824185 -0.5071698468 H 0.3325750000 0 C3_1 C -0.9313618951 0.0584776080 -0.5509600830 C3 -0.3694294000 2 C7_1 C -0.9120217780 -0.0128712657 -0.6940648877 C3 -0.1393062000 2 N1_1 N -0.9283160338 0.1825495334 -0.4618559980 N 0.6580224000 2 C4_1 C -0.9625288271 -0.1055778352 -0.5837577355 C3 -0.0094750000 2 C6_1 C -0.9429981704 -0.1724930863 -0.7251140194 C3 -0.1201610000 2 H7_1 H -0.8936213013 0.0288859345 -0.7402311729 H 0.1201610000 0 O0_1 O -0.9526584346 0.1364017539 -0.4182154707 O1 -0.3770620000 2 O1_1 O -0.9011898856 0.3407162632 -0.4294413966 O1 -0.3770620000 2 C5_1 C -0.9684182528 -0.2227953468 -0.6697231085 C3 -0.1201610000 2 H4_1 H -0.9819916981 -0.1363552809 -0.5400143717 H 0.1201610000 0 H6_1 H -0.9473733465 -0.2584344959 -0.7936355915 H 0.1201610000 0 H5_1 H -0.9927058990 -0.3496964244 -0.6938816948 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_465 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.3093137149 _cell_length_b 3.8800287709 _cell_length_c 41.4401951218 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.4555495273 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3872831134 0.9125927323 0.1627831664 S2 -0.0456008000 3 C8_0 C -0.1721055522 1.0642424193 0.1528911565 C3 0.4517458000 2 C11_0 C -0.3560105782 1.0091973920 0.2033929675 C3 0.0995224000 2 N0_0 N -0.0921565919 1.0329573367 0.1230572287 N -0.5066723000 2 C9_0 C -0.0808217361 1.1880387985 0.1802662834 C3 -0.4854364000 2 C1_0 C -0.5032557833 0.9456330547 0.2273516462 C4 -0.1639421000 3 C10_0 C -0.1869996522 1.1507456169 0.2088343874 C3 -0.1193350000 2 C2_0 C -0.1737011089 1.0458862539 0.0931244159 C3 0.4659746000 2 H0_0 H 0.0447490677 0.9683982265 0.1220668261 H 0.3325750000 0 C0_0 C 0.0924204249 1.3464574205 0.1790031147 C2 0.5043514000 1 H1_0 H -0.6292289186 1.0830464108 0.2206688218 H 0.0677642000 0 H2_0 H -0.4580718078 1.0332037959 0.2513122569 H 0.0677642000 0 H3_0 H -0.5386347325 0.6711684475 0.2288582170 H 0.0677642000 0 H8_0 H -0.1388757075 1.2315570432 0.2325256604 H 0.1201610000 0 C3_0 C -0.0790700475 0.9291544119 0.0650756277 C3 -0.3694294000 2 C7_0 C -0.3519581585 1.1783741528 0.0885031235 C3 -0.1393062000 2 N2_0 N 0.2341269666 1.4868240438 0.1779493603 N -0.4826460000 1 N1_0 N 0.1005062487 0.7801056029 0.0669217575 N 0.6580224000 2 C4_0 C -0.1612432102 0.9507722214 0.0343663579 C3 -0.0094750000 2 C6_0 C -0.4305556853 1.1983452905 0.0580640442 C3 -0.1201610000 2 H7_0 H -0.4272164683 1.2750383947 0.1091909709 H 0.1201610000 0 O0_0 O 0.1644671176 0.6357673691 0.0425795335 O1 -0.3770620000 2 O1_0 O 0.1896850204 0.7942937464 0.0931801832 O1 -0.3770620000 2 C5_0 C -0.3350467478 1.0853338265 0.0307272740 C3 -0.1201610000 2 H4_0 H -0.0839133268 0.8624812293 0.0136646745 H 0.1201610000 0 H6_0 H -0.5664205325 1.3117065542 0.0555331466 H 0.1201610000 0 H5_0 H -0.3950715725 1.1082572637 0.0067037559 H 0.1201610000 0 H8_1 H -0.2456493559 0.5422613749 0.2709793001 H 0.1201610000 0 C10_1 C -0.2001916586 0.6355712402 0.2944288870 C3 -0.1193350000 2 C9_1 C -0.3096807604 0.6121902016 0.3226726067 C3 -0.4854364000 2 C11_1 C -0.0334824441 0.7866597061 0.2996808430 C3 0.0995224000 2 C0_1 C -0.4826318104 0.4539030124 0.3239685895 C2 0.5043514000 1 C8_1 C -0.2229610609 0.7562642678 0.3498620531 C3 0.4517458000 2 S0_1 S -0.0077047737 0.9042228760 0.3399623763 S2 -0.0456008000 3 C1_1 C 0.1146276362 0.8513333122 0.2759288087 C4 -0.1639421000 3 N2_1 N -0.6250850013 0.3164108489 0.3254636441 N -0.4826460000 1 N0_1 N -0.3066389562 0.7721160839 0.3792878096 N -0.5066723000 2 H1_1 H 0.1457791546 1.1271882173 0.2737698005 H 0.0677642000 0 H2_1 H 0.0725958613 0.7543110255 0.2521131544 H 0.0677642000 0 H3_1 H 0.2421897777 0.7228847225 0.2832165407 H 0.0677642000 0 C2_1 C -0.2516531865 0.9018936327 0.4085347333 C3 0.4659746000 2 H0_1 H -0.4386671317 0.6740015301 0.3804830465 H 0.3325750000 0 C3_1 C -0.3730416999 0.8866572552 0.4355783094 C3 -0.3694294000 2 C7_1 C -0.0784259038 1.0540144241 0.4139861711 C3 -0.1393062000 2 N1_1 N -0.5502847431 0.7285949409 0.4338307672 N 0.6580224000 2 C4_1 C -0.3199411079 1.0210119697 0.4657170214 C3 -0.0094750000 2 C6_1 C -0.0291136969 1.1861644023 0.4438661698 C3 -0.1201610000 2 H7_1 H 0.0202393763 1.0693088837 0.3945374177 H 0.1201610000 0 O0_1 O -0.6066265172 0.6022536005 0.4073112645 O1 -0.3770620000 2 O1_1 O -0.6459036787 0.7137841504 0.4585917537 O1 -0.3770620000 2 C5_1 C -0.1502038697 1.1710779406 0.4699905065 C3 -0.1201610000 2 H4_1 H -0.4157946718 1.0041915194 0.4855558718 H 0.1201610000 0 H6_1 H 0.1050753966 1.3054019093 0.4467682805 H 0.1201610000 0 H5_1 H -0.1123600877 1.2769027244 0.4934300473 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_466 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9110641074 _cell_length_b 7.2436218615 _cell_length_c 41.3809497772 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4013358257 0.0493424406 0.4123313795 S2 -0.0456008000 3 C8_0 C 0.5538150489 0.2659695711 0.4024962267 C3 0.4517458000 2 C11_0 C 0.5234857110 0.0711572810 0.4525410020 C3 0.0995224000 2 N0_0 N 0.5404564576 0.3518205899 0.3730053874 N -0.5066723000 2 C9_0 C 0.7012877072 0.3503339565 0.4296910228 C3 -0.4854364000 2 C1_0 C 0.4540430934 -0.0787701137 0.4762937819 C4 -0.1639421000 3 C10_0 C 0.6796687383 0.2374426202 0.4578692631 C3 -0.1193350000 2 C2_0 C 0.4144131389 0.2973217509 0.3436656489 C3 0.4659746000 2 H0_0 H 0.6442422649 0.4835591717 0.3716926538 H 0.3325750000 0 C0_0 C 0.8629724699 0.5236206926 0.4282438762 C2 0.5043514000 1 H1_0 H 0.5763933864 -0.0455449241 0.4994568407 H 0.0677642000 0 H2_0 H 0.5535248030 -0.2117529084 0.4678039378 H 0.0677642000 0 H3_0 H 0.1786655303 -0.0968444012 0.4804179966 H 0.0677642000 0 H8_0 H 0.7811783183 0.2784836949 0.4812567260 H 0.1201610000 0 C3_0 C 0.4402552889 0.4185600092 0.3163073681 C3 -0.3694294000 2 C7_0 C 0.2563145352 0.1244877827 0.3383779435 C3 -0.1393062000 2 N2_0 N 1.0023863932 0.6664546575 0.4264253760 N -0.4826460000 1 N1_0 N 0.5965719122 0.5974866829 0.3180995100 N 0.6580224000 2 C4_0 C 0.3185234891 0.3635880461 0.2858213474 C3 -0.0094750000 2 C6_0 C 0.1335884791 0.0742208495 0.3082626023 C3 -0.1201610000 2 H7_0 H 0.2284866230 0.0267909288 0.3581478902 H 0.1201610000 0 O0_0 O 0.7234031175 0.6526193067 0.3446178620 O1 -0.3770620000 2 O1_0 O 0.6079013606 0.6959758926 0.2933662829 O1 -0.3770620000 2 C5_0 C 0.1655974372 0.1935165998 0.2816475337 C3 -0.1201610000 2 H4_0 H 0.3520384094 0.4584386473 0.2657025366 H 0.1201610000 0 H6_0 H 0.0095737831 -0.0596342909 0.3055010885 H 0.1201610000 0 H5_0 H 0.0742121851 0.1535182815 0.2578246054 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_467 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 23.5579033827 _cell_length_b 7.0705639615 _cell_length_c 28.7619341560 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3658732440 0.7245084786 0.9728521602 S2 -0.0456008000 3 C8_0 C -0.3544578682 0.6698283480 1.0305054576 C3 0.4517458000 2 C11_0 C -0.4388689983 0.7403433829 0.9800411070 C3 0.0995224000 2 N0_0 N -0.3032802887 0.6334544625 1.0513220576 N -0.5066723000 2 C9_0 C -0.4064550328 0.6619717258 1.0543842389 C3 -0.4854364000 2 C1_0 C -0.4753408374 0.7895111146 0.9393743138 C4 -0.1639421000 3 C10_0 C -0.4539617018 0.7025182924 1.0250494421 C3 -0.1193350000 2 C2_0 C -0.2485635827 0.6543715458 1.0358788096 C3 0.4659746000 2 H0_0 H -0.3042783516 0.5810551674 1.0850054197 H 0.3325750000 0 C0_0 C -0.4109032071 0.6144491387 1.1018646990 C2 0.5043514000 1 H1_0 H -0.4617833135 0.9224396714 0.9228651850 H 0.0677642000 0 H2_0 H -0.5193910817 0.8067476726 0.9508846170 H 0.0677642000 0 H3_0 H -0.4744021675 0.6772159472 0.9129206377 H 0.0677642000 0 H8_0 H -0.4974346446 0.7028755041 1.0379340295 H 0.1201610000 0 C3_0 C -0.2019204812 0.6088927802 1.0659733803 C3 -0.3694294000 2 C7_0 C -0.2345767886 0.7216032484 0.9910742950 C3 -0.1393062000 2 N2_0 N -0.4147124384 0.5725167347 1.1411750937 N -0.4826460000 1 N1_0 N -0.2095877054 0.5275300583 1.1110423722 N 0.6580224000 2 C4_0 C -0.1454568257 0.6370991725 1.0515939291 C3 -0.0094750000 2 C6_0 C -0.1788007437 0.7444591614 0.9773017780 C3 -0.1201610000 2 H7_0 H -0.2677491367 0.7573739645 0.9663636378 H 0.1201610000 0 O0_0 O -0.1670569361 0.4842410508 1.1345813284 O1 -0.3770620000 2 O1_0 O -0.2594906812 0.4966051775 1.1260667185 O1 -0.3770620000 2 C5_0 C -0.1336994187 0.7041526313 1.0076319518 C3 -0.1201610000 2 H4_0 H -0.1120883544 0.6017647261 1.0762256598 H 0.1201610000 0 H6_0 H -0.1700910791 0.7945527605 0.9422972382 H 0.1201610000 0 H5_0 H -0.0902065873 0.7248655497 0.9959730921 H 0.1201610000 0 O1_1 O -0.3143458528 0.9845900198 0.8854952287 O1 -0.3770620000 2 N1_1 N -0.2706468379 0.9480332049 0.8628736144 N 0.6580224000 2 O0_1 O -0.2216478326 0.9620533163 0.8810621138 O1 -0.3770620000 2 C3_1 C -0.2755376709 0.8912383544 0.8151978063 C3 -0.3694294000 2 C2_1 C -0.2272579914 0.8502623165 0.7864825380 C3 0.4659746000 2 C4_1 C -0.3309437197 0.8820096961 0.7971078801 C3 -0.0094750000 2 N0_1 N -0.1734182253 0.8617506381 0.8044811363 N -0.5066723000 2 C7_1 C -0.2386142176 0.7967642530 0.7401148998 C3 -0.1393062000 2 C5_1 C -0.3400972629 0.8338978433 0.7512480374 C3 -0.1201610000 2 H4_1 H -0.3657091732 0.9164251779 0.8204998428 H 0.1201610000 0 C8_1 C -0.1213124302 0.8354689622 0.7842325658 C3 0.4517458000 2 H0_1 H -0.1742376061 0.8951732447 0.8395588435 H 0.3325750000 0 C6_1 C -0.2933533606 0.7889541124 0.7229604995 C3 -0.1201610000 2 H7_1 H -0.2040010455 0.7572694801 0.7171089218 H 0.1201610000 0 H5_1 H -0.3827572851 0.8313384989 0.7367468766 H 0.1201610000 0 S0_1 S -0.1067924516 0.8309937160 0.7254053631 S2 -0.0456008000 3 C9_1 C -0.0707605819 0.8158572892 0.8097300799 C3 -0.4854364000 2 H6_1 H -0.3001422963 0.7450014995 0.6871475473 H 0.1201610000 0 C11_1 C -0.0343636952 0.8019223959 0.7342165147 C3 0.0995224000 2 C0_1 C -0.0692032661 0.8131914173 0.8587108581 C2 0.5043514000 1 C10_1 C -0.0217800443 0.7975097221 0.7806353958 C3 -0.1193350000 2 C1_1 C 0.0040653808 0.7852070672 0.6932023086 C4 -0.1639421000 3 N2_1 N -0.0680105789 0.8107332546 0.8994515470 N -0.4826460000 1 H8_1 H 0.0209665127 0.7840103701 0.7946457762 H 0.1201610000 0 H1_1 H 0.0464437335 0.7412650785 0.7046965803 H 0.0677642000 0 H2_1 H 0.0081711137 0.9203656723 0.6745243500 H 0.0677642000 0 H3_1 H -0.0118706272 0.6790064237 0.6685309369 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_468 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.2506030784 _cell_length_b 40.9530952724 _cell_length_c 3.9840094112 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3026296603 0.9118737821 0.2636360296 S2 -0.0456008000 3 C8_0 C 0.5187220147 0.9017526279 0.4138934521 C3 0.4517458000 2 C11_0 C 0.3224773892 0.9521964191 0.3948428019 C3 0.0995224000 2 N0_0 N 0.6053647124 0.8720902576 0.3918854256 N -0.5066723000 2 C9_0 C 0.6012664874 0.9289171932 0.5681103633 C3 -0.4854364000 2 C1_0 C 0.1720034362 0.9761646293 0.3300499940 C4 -0.1639421000 3 C10_0 C 0.4876238397 0.9573438476 0.5524007685 C3 -0.1193350000 2 C2_0 C 0.5530270277 0.8429309533 0.2527868021 C3 0.4659746000 2 H0_0 H 0.7364761766 0.8705135356 0.4954067629 H 0.3325750000 0 C0_0 C 0.7737849105 0.9273224338 0.7290781332 C2 0.5043514000 1 H1_0 H 0.1546183994 0.9808222264 0.0603469768 H 0.0677642000 0 H2_0 H 0.2039094248 0.9993825503 0.4550759297 H 0.0677642000 0 H3_0 H 0.0391831152 0.9672426428 0.4247799840 H 0.0677642000 0 H8_0 H 0.5273675003 0.9807606756 0.6590001437 H 0.1201610000 0 C3_0 C 0.6741444332 0.8152518986 0.2710017791 C3 -0.3694294000 2 C7_0 C 0.3823617919 0.8381245900 0.0883695504 C3 -0.1393062000 2 N2_0 N 0.9160009594 0.9255141304 0.8677347248 N -0.4826460000 1 N1_0 N 0.8487395279 0.8161601616 0.4403271343 N 0.6580224000 2 C4_0 C 0.6236598947 0.7852502930 0.1268046690 C3 -0.0094750000 2 C6_0 C 0.3365905618 0.8084776883 -0.0568130992 C3 -0.1201610000 2 H7_0 H 0.2833557295 0.8579874365 0.0709464566 H 0.1201610000 0 O0_0 O 0.9046711449 0.8427304152 0.5687205419 O1 -0.3770620000 2 O1_0 O 0.9424669183 0.7906662782 0.4611654809 O1 -0.3770620000 2 C5_0 C 0.4582330826 0.7818045404 -0.0411311931 C3 -0.1201610000 2 H4_0 H 0.7190491956 0.7649504825 0.1525903278 H 0.1201610000 0 H6_0 H 0.2046219238 0.8061678275 -0.1861455247 H 0.1201610000 0 H5_0 H 0.4245643920 0.7586944993 -0.1616181478 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_469 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 50.4355129068 _cell_length_b 3.8826614014 _cell_length_c 29.9527436264 _cell_angle_alpha 90.0000000000 _cell_angle_beta 125.7890291371 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1767854708 1.1813425656 -0.8411827096 S2 -0.0456008000 3 C8_0 C -0.1677003404 1.3217449386 -0.8854846400 C3 0.4517458000 2 C11_0 C -0.2177555468 1.2947261949 -0.8863465832 C3 0.0995224000 2 N0_0 N -0.1380596033 1.3149354657 -0.8776192636 N -0.5066723000 2 C9_0 C -0.1958162045 1.4561662617 -0.9336365549 C3 -0.4854364000 2 C1_0 C -0.2413632493 1.2298125225 -0.8726994318 C4 -0.1639421000 3 C10_0 C -0.2239273231 1.4375660271 -0.9332863828 C3 -0.1193350000 2 C2_0 C -0.1078598203 1.2004767323 -0.8351701733 C3 0.4659746000 2 H0_0 H -0.1373699528 1.4189445301 -0.9088860396 H 0.3325750000 0 C0_0 C -0.1952740300 1.6024177051 -0.9760761631 C2 0.5043514000 1 H1_0 H -0.2325089345 1.3357361001 -0.8322097390 H 0.0677642000 0 H2_0 H -0.2454058419 0.9526221328 -0.8720020683 H 0.0677642000 0 H3_0 H -0.2648957907 1.3488952114 -0.9042905771 H 0.0677642000 0 H8_0 H -0.2480095234 1.5282265469 -0.9667421149 H 0.1201610000 0 C3_0 C -0.0803737666 1.2490002045 -0.8372400631 C3 -0.3694294000 2 C7_0 C -0.1017209587 1.0354743443 -0.7878505335 C3 -0.1393062000 2 N2_0 N -0.1943913728 1.7304315163 -1.0106109778 N -0.4826460000 1 N1_0 N -0.0826818378 1.4308245156 -0.8810654207 N 0.6580224000 2 C4_0 C -0.0492302975 1.1281990126 -0.7944426211 C3 -0.0094750000 2 C6_0 C -0.0708298663 0.9192840268 -0.7461118835 C3 -0.1201610000 2 H7_0 H -0.1215483613 0.9948116240 -0.7837558190 H 0.1201610000 0 O0_0 O -0.1104244922 1.5255981291 -0.9226190860 O1 -0.3770620000 2 O1_0 O -0.0571970036 1.4979857523 -0.8771475797 O1 -0.3770620000 2 C5_0 C -0.0443547378 0.9618010908 -0.7494783015 C3 -0.1201610000 2 H4_0 H -0.0293853187 1.1708364321 -0.7983918992 H 0.1201610000 0 H6_0 H -0.0672988993 0.7910581369 -0.7105742112 H 0.1201610000 0 H5_0 H -0.0202741832 0.8634527827 -0.7170222289 H 0.1201610000 0 O1_1 O -0.1940569056 0.7756215343 -0.7668722021 O1 -0.3770620000 2 N1_1 N -0.1687210617 0.8330169978 -0.7199398428 N 0.6580224000 2 O0_1 O -0.1408690888 0.7425842283 -0.7068307923 O1 -0.3770620000 2 C3_1 C -0.1713851532 1.0007051809 -0.6800901496 C3 -0.3694294000 2 C2_1 C -0.1440468389 1.0442203224 -0.6236515215 C3 0.4659746000 2 C4_1 C -0.2027856588 1.1110758308 -0.6984267983 C3 -0.0094750000 2 N0_1 N -0.1136668270 0.9358748570 -0.6065805064 N -0.5066723000 2 C7_1 C -0.1505771409 1.1972634815 -0.5881654312 C3 -0.1393062000 2 C5_1 C -0.2081193435 1.2608102393 -0.6625758999 C3 -0.1201610000 2 H4_1 H -0.2225222636 1.0733699690 -0.7416410861 H 0.1201610000 0 C8_1 C -0.0842444044 0.9254301483 -0.5557014440 C3 0.4517458000 2 H0_1 H -0.1140472740 0.8385795305 -0.6392486385 H 0.3325750000 0 C6_1 C -0.1817288534 1.3018669795 -0.6070356651 C3 -0.1201610000 2 H7_1 H -0.1309560756 1.2347408247 -0.5448282643 H 0.1201610000 0 H5_1 H -0.2325664601 1.3432159770 -0.6771105871 H 0.1201610000 0 S0_1 S -0.0758238413 1.0627749043 -0.4937464557 S2 -0.0456008000 3 C9_1 C -0.0558943403 0.7918925022 -0.5477604572 C3 -0.4854364000 2 H6_1 H -0.1855708239 1.4117070466 -0.5777607410 H 0.1201610000 0 C11_1 C -0.0348158293 0.9492973311 -0.4573220227 C3 0.0995224000 2 C0_1 C -0.0558254448 0.6506605428 -0.5910323069 C2 0.5043514000 1 C10_1 C -0.0281699711 0.8080851744 -0.4916008168 C3 -0.1193350000 2 C1_1 C -0.0119188128 1.0101195906 -0.3969456604 C4 -0.1639421000 3 N2_1 N -0.0562765919 0.5291018599 -0.6272951570 N -0.4826460000 1 H8_1 H -0.0039678316 0.7178395112 -0.4770301912 H 0.1201610000 0 H1_1 H 0.0116309892 0.8874927760 -0.3811641705 H 0.0677642000 0 H2_1 H -0.0076003144 1.2862900369 -0.3873801535 H 0.0677642000 0 H3_1 H -0.0216928739 0.9032513983 -0.3753619031 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_470 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.2217365379 _cell_length_b 3.9335999772 _cell_length_c 31.1915342057 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.4473644631 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1766679270 0.6652780794 -0.0848303101 S2 -0.0456008000 3 C8_0 C 0.1660956618 0.7853434078 -0.0336055143 C3 0.4517458000 2 C11_0 C 0.2183027285 0.8118941769 -0.0784025793 C3 0.0995224000 2 N0_0 N 0.1356420671 0.7366487300 -0.0138404631 N -0.5066723000 2 C9_0 C 0.1940645836 0.9416426744 -0.0126538036 C3 -0.4854364000 2 C1_0 C 0.2433228120 0.7721565479 -0.1131743013 C4 -0.1639421000 3 C10_0 C 0.2234897665 0.9516026908 -0.0386297916 C3 -0.1193350000 2 C2_0 C 0.1057097161 0.5890669701 -0.0272465811 C3 0.4659746000 2 H0_0 H 0.1344897572 0.8151667288 0.0178883307 H 0.3325750000 0 C0_0 C 0.1920897386 1.0787785777 0.0289098370 C2 0.5043514000 1 H1_0 H 0.2497800545 0.5034346669 -0.1178844447 H 0.0677642000 0 H2_0 H 0.2668924276 0.9081025814 -0.1042956515 H 0.0677642000 0 H3_0 H 0.2332077765 0.8701444151 -0.1438940812 H 0.0677642000 0 H8_0 H 0.2478260159 1.0591213677 -0.0282192211 H 0.1201610000 0 C3_0 C 0.0779991352 0.5635012130 0.0017758853 C3 -0.3694294000 2 C7_0 C 0.0999672103 0.4580154601 -0.0690599692 C3 -0.1393062000 2 N2_0 N 0.1896879731 1.1987498665 0.0630969356 N -0.4826460000 1 N1_0 N 0.0793369317 0.7073924328 0.0439122863 N 0.6580224000 2 C4_0 C 0.0473586886 0.4023398325 -0.0108551036 C3 -0.0094750000 2 C6_0 C 0.0695143502 0.3030199028 -0.0809825506 C3 -0.1201610000 2 H7_0 H 0.1196059750 0.4797999401 -0.0929058407 H 0.1201610000 0 O0_0 O 0.1066762757 0.8433784912 0.0580410228 O1 -0.3770620000 2 O1_0 O 0.0531508642 0.7006443027 0.0659053374 O1 -0.3770620000 2 C5_0 C 0.0430195377 0.2706506498 -0.0516479636 C3 -0.1201610000 2 H4_0 H 0.0274609592 0.3848814834 0.0127153380 H 0.1201610000 0 H6_0 H 0.0665117114 0.2047258948 -0.1135826728 H 0.1201610000 0 H5_0 H 0.0192513877 0.1440439508 -0.0608021150 H 0.1201610000 0 O1_1 O 0.1477941548 0.5055123483 -0.1887304379 O1 -0.3770620000 2 N1_1 N 0.1738582742 0.3538073743 -0.2024923931 N 0.6580224000 2 O0_1 O 0.1993804016 0.3010916098 -0.1787081494 O1 -0.3770620000 2 C3_1 C 0.1742608503 0.2446568263 -0.2463456883 C3 -0.3694294000 2 C2_1 C 0.1465920939 0.3098994890 -0.2762600905 C3 0.4659746000 2 C4_1 C 0.2038621339 0.0760341107 -0.2594552387 C3 -0.0094750000 2 N0_1 N 0.1180710842 0.4750128178 -0.2629236746 N -0.5066723000 2 C7_1 C 0.1508556993 0.1971071566 -0.3188664509 C3 -0.1393062000 2 C5_1 C 0.2070596108 -0.0297203030 -0.3013569862 C3 -0.1201610000 2 H4_1 H 0.2239559721 0.0315611834 -0.2354161858 H 0.1201610000 0 C8_1 C 0.0884721436 0.5715574302 -0.2838890890 C3 0.4517458000 2 H0_1 H 0.1200708730 0.5321016428 -0.2304264660 H 0.3325750000 0 C6_1 C 0.1801924659 0.0319153217 -0.3310958663 C3 -0.1201610000 2 H7_1 H 0.1308756421 0.2400503674 -0.3430598889 H 0.1201610000 0 H5_1 H 0.2301294746 -0.1595029083 -0.3111260245 H 0.1201610000 0 S0_1 S 0.0772159218 0.5052418821 -0.3371924717 S2 -0.0456008000 3 C9_1 C 0.0621235462 0.7415272545 -0.2629928959 C3 -0.4854364000 2 H6_1 H 0.1822177306 -0.0499705495 -0.3643717656 H 0.1201610000 0 C11_1 C 0.0375022048 0.6945033656 -0.3318895123 C3 0.0995224000 2 C0_1 C 0.0643207914 0.8406525734 -0.2195763722 C2 0.5043514000 1 C10_1 C 0.0335080897 0.8082797747 -0.2909217531 C3 -0.1193350000 2 C1_1 C 0.0128614314 0.7217626020 -0.3688393842 C4 -0.1639421000 3 N2_1 N 0.0662371354 0.9281009730 -0.1836830297 N -0.4826460000 1 H8_1 H 0.0108029435 0.9433199125 -0.2812233326 H 0.1201610000 0 H1_1 H 0.0239317952 0.8613953766 -0.3956525064 H 0.0677642000 0 H2_1 H -0.0101891638 0.8527053167 -0.3583590932 H 0.0677642000 0 H3_1 H 0.0052564783 0.4706763720 -0.3809941000 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_471 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.2015612472 _cell_length_b 8.3382976315 _cell_length_c 10.7168308694 _cell_angle_alpha 72.6653115004 _cell_angle_beta 72.8201217819 _cell_angle_gamma 86.3273174806 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0004873324 0.3189443270 0.8367349619 S2 -0.0456008000 3 C8_0 C -0.0427549313 0.5320726699 0.7954946732 C3 0.4517458000 2 C11_0 C -0.1744500067 0.2774179420 0.9955736362 C3 0.0995224000 2 N0_0 N 0.0570282106 0.6543463377 0.6816448507 N -0.5066723000 2 C9_0 C -0.1892472338 0.5682418060 0.9024069998 C3 -0.4854364000 2 C1_0 C -0.2120685463 0.1038554086 1.0906398251 C4 -0.1639421000 3 C10_0 C -0.2614027380 0.4221524999 1.0147513669 C3 -0.1193350000 2 C2_0 C 0.1813201957 0.6455489722 0.5590200582 C3 0.4659746000 2 H0_0 H 0.0376653024 0.7777870146 0.6840256989 H 0.3325750000 0 C0_0 C -0.2496602218 0.7328248190 0.8997154186 C2 0.5043514000 1 H1_0 H -0.3225770472 0.1075445042 1.1853538201 H 0.0677642000 0 H2_0 H -0.0803805859 0.0509090323 1.1174113161 H 0.0677642000 0 H3_0 H -0.2649948207 0.0196976409 1.0459319924 H 0.0677642000 0 H8_0 H -0.3749098927 0.4249471262 1.1071240352 H 0.1201610000 0 C3_0 C 0.2785860089 0.7948166978 0.4593822294 C3 -0.3694294000 2 C7_0 C 0.2187365291 0.4940598376 0.5234154253 C3 -0.1393062000 2 N2_0 N -0.2965235208 0.8706932830 0.8971434944 N -0.4826460000 1 N1_0 N 0.2607137058 0.9560044578 0.4843999872 N 0.6580224000 2 C4_0 C 0.3975270389 0.7892591594 0.3308273875 C3 -0.0094750000 2 C6_0 C 0.3391819412 0.4907406994 0.3968980238 C3 -0.1201610000 2 H7_0 H 0.1485447289 0.3770568051 0.5948229264 H 0.1201610000 0 O0_0 O 0.1366272109 0.9734821475 0.5912063738 O1 -0.3770620000 2 O1_0 O 0.3678045750 1.0757674390 0.4006608888 O1 -0.3770620000 2 C5_0 C 0.4276416160 0.6392254540 0.2988487098 C3 -0.1201610000 2 H4_0 H 0.4602078572 0.9067740198 0.2564912103 H 0.1201610000 0 H6_0 H 0.3610989583 0.3699664700 0.3752471297 H 0.1201610000 0 H5_0 H 0.5178410529 0.6387498733 0.1976389772 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_472 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8458444895 _cell_length_b 8.1611366604 _cell_length_c 21.3411995833 _cell_angle_alpha 92.3962140105 _cell_angle_beta 93.8901887145 _cell_angle_gamma 62.6640362054 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1915788147 0.6745325519 0.9617364407 S2 -0.0456008000 3 C8_0 C 0.2308333460 0.4552812886 0.9799859950 C3 0.4517458000 2 C11_0 C 0.1332733691 0.6491975131 0.8830778230 C3 0.0995224000 2 N0_0 N 0.2827272411 0.3737704869 1.0377791022 N -0.5066723000 2 C9_0 C 0.1986177260 0.3661509039 0.9261126672 C3 -0.4854364000 2 C1_0 C 0.0825596222 0.8012432647 0.8379682944 C4 -0.1639421000 3 C10_0 C 0.1439262053 0.4785090655 0.8715824070 C3 -0.1193350000 2 C2_0 C 0.3289070912 0.4308252164 1.0945922363 C3 0.4659746000 2 H0_0 H 0.2918848215 0.2433103412 1.0405321385 H 0.3325750000 0 C0_0 C 0.2169839730 0.1864434208 0.9277555053 C2 0.5043514000 1 H1_0 H -0.0571587912 0.9191099345 0.8469598690 H 0.0677642000 0 H2_0 H 0.0772720783 0.7483023912 0.7902186793 H 0.0677642000 0 H3_0 H 0.1890021973 0.8535856312 0.8412431236 H 0.0677642000 0 H8_0 H 0.1160862264 0.4325437608 0.8251742048 H 0.1201610000 0 C3_0 C 0.3817411316 0.3131239389 1.1481730533 C3 -0.3694294000 2 C7_0 C 0.3300745308 0.6029534715 1.1043664692 C3 -0.1393062000 2 N2_0 N 0.2323001947 0.0372955637 0.9309547412 N -0.4826460000 1 N1_0 N 0.3836104122 0.1370160494 1.1455468379 N 0.6580224000 2 C4_0 C 0.4366693194 0.3668321278 1.2064950502 C3 -0.0094750000 2 C6_0 C 0.3854718861 0.6524209546 1.1619862576 C3 -0.1201610000 2 H7_0 H 0.2900688640 0.6991668387 1.0659066428 H 0.1201610000 0 O0_0 O 0.3326465431 0.0814872121 1.0948613444 O1 -0.3770620000 2 O1_0 O 0.4345113839 0.0403490043 1.1938797573 O1 -0.3770620000 2 C5_0 C 0.4404811532 0.5339509788 1.2136835707 C3 -0.1201610000 2 H4_0 H 0.4777357083 0.2707802989 1.2451072140 H 0.1201610000 0 H6_0 H 0.3887703640 0.7845226021 1.1666869838 H 0.1201610000 0 H5_0 H 0.4897920801 0.5719216935 1.2582796170 H 0.1201610000 0 H4_1 H -0.1516904731 0.7783829202 0.7218257885 H 0.1201610000 0 C4_1 C -0.1794322442 0.8336692440 0.6747150135 C3 -0.0094750000 2 C3_1 C -0.0451638017 0.7354438061 0.6294444559 C3 -0.3694294000 2 C5_1 C -0.3410463022 0.9958807639 0.6596620598 C3 -0.1201610000 2 N1_1 N 0.1221942258 0.5734613759 0.6502964470 N 0.6580224000 2 C2_1 C -0.0776481170 0.7984269871 0.5657972298 C3 0.4659746000 2 C6_1 C -0.3706839402 1.0624765796 0.5981522613 C3 -0.1201610000 2 H5_1 H -0.4425024136 1.0712888348 0.6953337727 H 0.1201610000 0 O0_1 O 0.1427538114 0.5256658795 0.7062914683 O1 -0.3770620000 2 O1_1 O 0.2490496412 0.4812389255 0.6115380360 O1 -0.3770620000 2 N0_1 N 0.0489628405 0.6984465408 0.5212515793 N -0.5066723000 2 C7_1 C -0.2438686847 0.9657834209 0.5525037494 C3 -0.1393062000 2 H6_1 H -0.4950451654 1.1924358951 0.5857726469 H 0.1201610000 0 C8_1 C 0.0446473629 0.7211262104 0.4577896250 C3 0.4517458000 2 H0_1 H 0.1677294455 0.5865977396 0.5407936120 H 0.3325750000 0 H7_1 H -0.2755913553 1.0259025199 0.5060299714 H 0.1201610000 0 S0_1 S -0.1345650759 0.8924640835 0.4124987769 S2 -0.0456008000 3 C9_1 C 0.1901881244 0.5995800810 0.4195288943 C3 -0.4854364000 2 C11_1 C -0.0185529717 0.8039923474 0.3433102024 C3 0.0995224000 2 C0_1 C 0.3545745594 0.4434431812 0.4424416330 C2 0.5043514000 1 C10_1 C 0.1513805052 0.6494045278 0.3548981136 C3 -0.1193350000 2 C1_1 C -0.1067725037 0.8946475041 0.2820056291 C4 -0.1639421000 3 N2_1 N 0.4903636151 0.3124117840 0.4612104085 N -0.4826460000 1 H8_1 H 0.2471330873 0.5708754217 0.3183030811 H 0.1201610000 0 H1_1 H -0.2370253598 0.8812033651 0.2674132477 H 0.0677642000 0 H2_1 H -0.1461115293 1.0425561391 0.2835996439 H 0.0677642000 0 H3_1 H -0.0031460132 0.8301863079 0.2454588175 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_473 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.7887222961 _cell_length_b 3.9520973043 _cell_length_c 29.7703561681 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.3011351883 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8192219265 0.3177541900 0.5796720659 S2 -0.0456008000 3 C8_0 C -0.7989070093 0.1965481714 0.5289139397 C3 0.4517458000 2 C11_0 C -0.8987533682 0.1537948266 0.5626058113 C3 0.0995224000 2 N0_0 N -0.7411003394 0.2582116209 0.5156883004 N -0.5066723000 2 C9_0 C -0.8521302807 0.0263656350 0.5001980043 C3 -0.4854364000 2 C1_0 C -0.9467036797 0.1881654638 0.5926532329 C4 -0.1639421000 3 C10_0 C -0.9081500086 0.0040810708 0.5201518840 C3 -0.1193350000 2 C2_0 C -0.6837838179 0.4164477236 0.5373308114 C3 0.4659746000 2 H0_0 H -0.7389998906 0.1801157164 0.4827299155 H 0.3325750000 0 C0_0 C -0.8494073157 -0.1057674632 0.4567838848 C2 0.5043514000 1 H1_0 H -0.9582687629 0.4546712179 0.5976750898 H 0.0677642000 0 H2_0 H -0.9270204240 0.0790828409 0.6269540594 H 0.0677642000 0 H3_0 H -0.9928765718 0.0571788348 0.5767182115 H 0.0677642000 0 H8_0 H -0.9533038183 -0.1272376240 0.5035395855 H 0.1201610000 0 C3_0 C -0.6315768605 0.4582868655 0.5135220217 C3 -0.3694294000 2 C7_0 C -0.6723599481 0.5443060648 0.5828200189 C3 -0.1393062000 2 N2_0 N -0.8463715363 -0.2169053091 0.4208239777 N -0.4826460000 1 N1_0 N -0.6356589296 0.3320410956 0.4677429008 N 0.6580224000 2 C4_0 C -0.5723812544 0.6203993936 0.5351010783 C3 -0.0094750000 2 C6_0 C -0.6136242119 0.7034726815 0.6033997198 C3 -0.1201610000 2 H7_0 H -0.7097445119 0.5158258177 0.6027706016 H 0.1201610000 0 O0_0 O -0.6868905053 0.1726720472 0.4470120302 O1 -0.3770620000 2 O1_0 O -0.5883021484 0.3777740388 0.4491989016 O1 -0.3770620000 2 C5_0 C -0.5629773785 0.7412717028 0.5796324860 C3 -0.1201610000 2 H4_0 H -0.5340131475 0.6469425918 0.5159967539 H 0.1201610000 0 H6_0 H -0.6072656946 0.8012532184 0.6383751748 H 0.1201610000 0 H5_0 H -0.5166550428 0.8646025020 0.5958176337 H 0.1201610000 0 N2_1 N -0.8474963490 0.6788441633 0.6734850472 N -0.4826460000 1 C0_1 C -0.8512734556 0.8170936360 0.7076237619 C2 0.5043514000 1 C9_1 C -0.8545046976 0.9763526478 0.7493175408 C3 -0.4854364000 2 C8_1 C -0.7999042649 1.1382957685 0.7778136137 C3 0.4517458000 2 C10_1 C -0.9116123436 0.9830840579 0.7683254872 C3 -0.1193350000 2 S0_1 S -0.8199643902 1.2809747352 0.8277125714 S2 -0.0456008000 3 N0_1 N -0.7411269606 1.1794575241 0.7650040785 N -0.5066723000 2 C11_1 C -0.9010872289 1.1398503095 0.8103763632 C3 0.0995224000 2 H8_1 H -0.9586500418 0.8701055452 0.7513209199 H 0.1201610000 0 C2_1 C -0.6830693501 1.3327587042 0.7864118082 C3 0.4659746000 2 H0_1 H -0.7394898296 1.0968848136 0.7321834175 H 0.3325750000 0 C1_1 C -0.9486743974 1.1947032710 0.8402625633 C4 -0.1639421000 3 C3_1 C -0.6305065070 1.3656128038 0.7627237453 C3 -0.3694294000 2 C7_1 C -0.6710798579 1.4627966461 0.8317962328 C3 -0.1393062000 2 H1_1 H -0.9571956405 1.4652175929 0.8451105962 H 0.0677642000 0 H2_1 H -0.9299212045 1.0841027924 0.8746518545 H 0.0677642000 0 H3_1 H -0.9962525118 1.0758071170 0.8244622295 H 0.0677642000 0 N1_1 N -0.6340827034 1.2253980023 0.7177673576 N 0.6580224000 2 C4_1 C -0.5713729883 1.5313707907 0.7836480316 C3 -0.0094750000 2 C6_1 C -0.6124978366 1.6257902813 0.8517132694 C3 -0.1201610000 2 H7_1 H -0.7074649872 1.4308493371 0.8524908513 H 0.1201610000 0 O0_1 O -0.6862205472 1.0741501121 0.6968840843 O1 -0.3770620000 2 O1_1 O -0.5853296395 1.2501258241 0.7001222646 O1 -0.3770620000 2 C5_1 C -0.5623437147 1.6647368683 0.8275197123 C3 -0.1201610000 2 H4_1 H -0.5329646616 1.5517518126 0.7644289445 H 0.1201610000 0 H6_1 H -0.6057010418 1.7231931289 0.8867460187 H 0.1201610000 0 H5_1 H -0.5166088025 1.7967579317 0.8428964959 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_474 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3429906560 _cell_length_b 10.8871144092 _cell_length_c 13.8748535083 _cell_angle_alpha 73.4903291263 _cell_angle_beta 91.3656410066 _cell_angle_gamma 91.2692309781 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2821501799 0.2732615794 0.4922342850 S2 -0.0456008000 3 C8_0 C 0.1088038581 0.3533752358 0.4431552202 C3 0.4517458000 2 C11_0 C 0.1783058613 0.1336026098 0.5531278893 C3 0.0995224000 2 N0_0 N 0.0965539917 0.4782165740 0.3864116353 N -0.5066723000 2 C9_0 C -0.0254623981 0.2722276258 0.4732639309 C3 -0.4854364000 2 C1_0 C 0.2660234146 0.0194587737 0.6155580872 C4 -0.1639421000 3 C10_0 C 0.0168906716 0.1481451182 0.5356825228 C3 -0.1193350000 2 C2_0 C 0.2107648750 0.5697257066 0.3451764722 C3 0.4659746000 2 H0_0 H -0.0181683450 0.5131923035 0.3673417746 H 0.3325750000 0 C0_0 C -0.1840299053 0.3116548136 0.4464492528 C2 0.5043514000 1 H1_0 H 0.1795510381 -0.0571160517 0.6496510284 H 0.0677642000 0 H2_0 H 0.3357964619 0.0419396362 0.6768490520 H 0.0677642000 0 H3_0 H 0.3492071160 -0.0182573388 0.5708358688 H 0.0677642000 0 H8_0 H -0.0711815308 0.0731530268 0.5669490532 H 0.1201610000 0 C3_0 C 0.1634734580 0.6961161966 0.2887092813 C3 -0.3694294000 2 C7_0 C 0.3766786023 0.5457412296 0.3543482963 C3 -0.1393062000 2 N2_0 N -0.3157600187 0.3453250334 0.4246827984 N -0.4826460000 1 N1_0 N -0.0017057769 0.7329509627 0.2722332749 N 0.6580224000 2 C4_0 C 0.2789062358 0.7902383448 0.2451389994 C3 -0.0094750000 2 C6_0 C 0.4883931203 0.6398013951 0.3108264614 C3 -0.1201610000 2 H7_0 H 0.4217885033 0.4516251463 0.3941386718 H 0.1201610000 0 O0_0 O -0.0350528508 0.8440649315 0.2223830717 O1 -0.3770620000 2 O1_0 O -0.1104891106 0.6512665288 0.3093877351 O1 -0.3770620000 2 C5_0 C 0.4404714688 0.7630455986 0.2559780919 C3 -0.1201610000 2 H4_0 H 0.2377433614 0.8837250760 0.2009583922 H 0.1201610000 0 H6_0 H 0.6151588766 0.6165423602 0.3182558531 H 0.1201610000 0 H5_0 H 0.5285507620 0.8357944476 0.2198830594 H 0.1201610000 0 H3_1 H 0.1449515535 0.1399877418 0.3349887581 H 0.0677642000 0 C1_1 C 0.2250346762 0.1263142338 0.2770441582 C4 -0.1639421000 3 C11_1 C 0.3167364350 0.2461118504 0.2280589373 C3 0.0995224000 2 H1_1 H 0.1509702046 0.0929531130 0.2226072875 H 0.0677642000 0 H2_1 H 0.3090663358 0.0499880137 0.3131038156 H 0.0677642000 0 S0_1 S 0.2161528254 0.3823993914 0.1596525632 S2 -0.0456008000 3 C10_1 C 0.4784662765 0.2687549776 0.2284828839 C3 -0.1193350000 2 C8_1 C 0.3913688355 0.4716094299 0.1312891476 C3 0.4517458000 2 C9_1 C 0.5237494660 0.3962192176 0.1736362491 C3 -0.4854364000 2 H8_1 H 0.5649249249 0.1973908561 0.2670915736 H 0.1201610000 0 N0_1 N 0.4063556801 0.5972332054 0.0760822278 N -0.5066723000 2 C0_1 C 0.6826066017 0.4440160471 0.1623831025 C2 0.5043514000 1 C2_1 C 0.2946107229 0.6890280526 0.0350971242 C3 0.4659746000 2 H0_1 H 0.5218576435 0.6350967649 0.0652290866 H 0.3325750000 0 N2_1 N 0.8137515602 0.4855235972 0.1508216224 N -0.4826460000 1 C3_1 C 0.3450062269 0.8151067952 -0.0221409223 C3 -0.3694294000 2 C7_1 C 0.1280281303 0.6664107083 0.0465648440 C3 -0.1393062000 2 N1_1 N 0.5104805336 0.8515542956 -0.0379502892 N 0.6580224000 2 C4_1 C 0.2317448549 0.9099536876 -0.0648965220 C3 -0.0094750000 2 C6_1 C 0.0187916357 0.7616532978 0.0052683058 C3 -0.1201610000 2 H7_1 H 0.0806550852 0.5738200542 0.0898000798 H 0.1201610000 0 O0_1 O 0.6175717783 0.7746201991 0.0081244448 O1 -0.3770620000 2 O1_1 O 0.5470461969 0.9578165130 -0.0966255264 O1 -0.3770620000 2 C5_1 C 0.0697881787 0.8840206549 -0.0515172281 C3 -0.1201610000 2 H4_1 H 0.2747726469 1.0046367109 -0.1066968199 H 0.1201610000 0 H6_1 H -0.1084986598 0.7408850955 0.0179653124 H 0.1201610000 0 H5_1 H -0.0163612677 0.9590218104 -0.0830903045 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_475 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.6174431955 _cell_length_b 3.8763602344 _cell_length_c 40.2588883449 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.4212067460 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1003257438 0.2784079419 -0.3383517618 S2 -0.0456008000 3 C8_0 C -0.1552826381 0.4008912160 -0.3493475325 C3 0.4517458000 2 C11_0 C -0.0966730615 0.4237525914 -0.2970681172 C3 0.0995224000 2 N0_0 N -0.1829817931 0.3489460108 -0.3796716255 N -0.5066723000 2 C9_0 C -0.1697887437 0.5584396744 -0.3218720846 C3 -0.4854364000 2 C1_0 C -0.0544599150 0.3981497149 -0.2720741835 C4 -0.1639421000 3 C10_0 C -0.1360976318 0.5635243483 -0.2923368035 C3 -0.1193350000 2 C2_0 C -0.1764539473 0.1941434244 -0.4089580648 C3 0.4659746000 2 H0_0 H -0.2159274602 0.4212325484 -0.3811328102 H 0.3325750000 0 C0_0 C -0.2121223122 0.7071861787 -0.3241638519 C2 0.5043514000 1 H1_0 H -0.0434606746 0.1300449343 -0.2675330147 H 0.0677642000 0 H2_0 H -0.0591849173 0.5115184316 -0.2479773258 H 0.0677642000 0 H3_0 H -0.0274608092 0.5361909799 -0.2809991412 H 0.0677642000 0 H8_0 H -0.1410477600 0.6719385822 -0.2684241223 H 0.1201610000 0 C3_0 C -0.2133974953 0.1416450476 -0.4359606236 C3 -0.3694294000 2 C7_0 C -0.1345879220 0.0775931116 -0.4144167691 C3 -0.1393062000 2 N2_0 N -0.2469622729 0.8395974909 -0.3264469886 N -0.4826460000 1 N1_0 N -0.2578750681 0.2452418788 -0.4339714280 N 0.6580224000 2 C4_0 C -0.2072945561 -0.0147612426 -0.4662503893 C3 -0.0094750000 2 C6_0 C -0.1295147513 -0.0812309675 -0.4443108004 C3 -0.1201610000 2 H7_0 H -0.1051979806 0.1146998399 -0.3951037633 H 0.1201610000 0 O0_0 O -0.2887852129 0.1714648440 -0.4575691607 O1 -0.3770620000 2 O1_0 O -0.2649837866 0.4124138079 -0.4084026150 O1 -0.3770620000 2 C5_0 C -0.1659608454 -0.1274435153 -0.4706380053 C3 -0.1201610000 2 H4_0 H -0.2362470540 -0.0401483179 -0.4861088791 H 0.1201610000 0 H6_0 H -0.0966223077 -0.1712199266 -0.4470509460 H 0.1201610000 0 H5_0 H -0.1621448939 -0.2516709262 -0.4941835646 H 0.1201610000 0 N2_1 N -0.0032256660 -0.0046748554 -0.3225950515 N -0.4826460000 1 C0_1 C 0.0343309201 -0.0682926628 -0.3218985957 C2 0.5043514000 1 C9_1 C 0.0793233403 -0.1462007165 -0.3213635431 C3 -0.4854364000 2 C8_1 C 0.0944904265 -0.3063162487 -0.3484508143 C3 0.4517458000 2 C10_1 C 0.1144483659 -0.0730523998 -0.2937955923 C3 -0.1193350000 2 S0_1 S 0.1514498531 -0.3586723678 -0.3391280501 S2 -0.0456008000 3 N0_1 N 0.0663077687 -0.3994983337 -0.3775176113 N -0.5066723000 2 C11_1 C 0.1553263728 -0.1752692949 -0.2992559476 C3 0.0995224000 2 H8_1 H 0.1091964497 0.0576555543 -0.2709308618 H 0.1201610000 0 C2_1 C 0.0734256831 -0.5599713090 -0.4063742337 C3 0.4659746000 2 H0_1 H 0.0330080599 -0.3363689500 -0.3791458462 H 0.3325750000 0 C1_1 C 0.1990022930 -0.1414638676 -0.2761070211 C4 -0.1639421000 3 C3_1 C 0.0370406816 -0.6130030602 -0.4338400347 C3 -0.3694294000 2 C7_1 C 0.1154557877 -0.6805115602 -0.4110280259 C3 -0.1393062000 2 H1_1 H 0.1946543287 0.0022231317 -0.2534181564 H 0.0677642000 0 H2_1 H 0.2134952367 -0.3941743112 -0.2682083850 H 0.0677642000 0 H3_1 H 0.2230600891 -0.0032374099 -0.2883799876 H 0.0677642000 0 N1_1 N -0.0074744332 -0.5027541919 -0.4328584164 N 0.6580224000 2 C4_1 C 0.0438916206 -0.7720316436 -0.4638369456 C3 -0.0094750000 2 C6_1 C 0.1212814322 -0.8415853120 -0.4406331108 C3 -0.1201610000 2 H7_1 H 0.1442782043 -0.6502716672 -0.3910634024 H 0.1201610000 0 O0_1 O -0.0374156264 -0.5580564970 -0.4577190970 O1 -0.3770620000 2 O1_1 O -0.0155901639 -0.3484564140 -0.4068693737 O1 -0.3770620000 2 C5_1 C 0.0854336787 -0.8868891363 -0.4674547608 C3 -0.1201610000 2 H4_1 H 0.0153661256 -0.7980378861 -0.4840746842 H 0.1201610000 0 H6_1 H 0.1542532671 -0.9351364524 -0.4427051059 H 0.1201610000 0 H5_1 H 0.0898880536 -1.0136900434 -0.4907312785 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_476 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 28.6583837985 _cell_length_b 3.9558748298 _cell_length_c 20.8754142058 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2663324648 0.3856597916 0.5419328067 S2 -0.0456008000 3 C8_0 C 0.2085986210 0.2734127242 0.5325364454 C3 0.4517458000 2 C11_0 C 0.2569362828 0.5490610507 0.6180112016 C3 0.0995224000 2 N0_0 N 0.1894872171 0.1095754725 0.4808318805 N -0.5066723000 2 C9_0 C 0.1827609467 0.3680893111 0.5868430205 C3 -0.4854364000 2 C1_0 C 0.2968923243 0.6878732470 0.6555979632 C4 -0.1639421000 3 C10_0 C 0.2109307470 0.5233329703 0.6350167743 C3 -0.1193350000 2 C2_0 C 0.2085755912 0.0065065179 0.4237670527 C3 0.4659746000 2 H0_0 H 0.1549968736 0.0337232122 0.4849076195 H 0.3325750000 0 C0_0 C 0.1344329645 0.3088706219 0.5927618964 C2 0.5043514000 1 H1_0 H 0.3171786237 0.8717040752 0.6276778042 H 0.0677642000 0 H2_0 H 0.3211078714 0.4871592697 0.6708573609 H 0.0677642000 0 H3_0 H 0.2835634488 0.8115954185 0.6988647917 H 0.0677642000 0 H8_0 H 0.1966845068 0.6161572039 0.6800822279 H 0.1201610000 0 C3_0 C 0.1812012571 -0.1858289637 0.3791109687 C3 -0.3694294000 2 C7_0 C 0.2548438568 0.0818063864 0.4051673554 C3 -0.1393062000 2 N2_0 N 0.0943145337 0.2570795622 0.5970517784 N -0.4826460000 1 N1_0 N 0.1347109406 -0.2963369963 0.3929027031 N 0.6580224000 2 C4_0 C 0.1999052928 -0.2858628481 0.3197922614 C3 -0.0094750000 2 C6_0 C 0.2725565019 -0.0209042654 0.3466933656 C3 -0.1201610000 2 H7_0 H 0.2772889091 0.2310453779 0.4361451292 H 0.1201610000 0 O0_0 O 0.1143440120 -0.4884959834 0.3544436914 O1 -0.3770620000 2 O1_0 O 0.1151842038 -0.2021197811 0.4443834633 O1 -0.3770620000 2 C5_0 C 0.2451730027 -0.2055553507 0.3033153157 C3 -0.1201610000 2 H4_0 H 0.1775137241 -0.4338547218 0.2884473135 H 0.1201610000 0 H6_0 H 0.3081659308 0.0471707304 0.3339248060 H 0.1201610000 0 H5_0 H 0.2600781102 -0.2881163602 0.2579764398 H 0.1201610000 0 O1_1 O 0.3558448862 -0.1539102402 0.5191017651 O1 -0.3770620000 2 N1_1 N 0.3793156702 -0.1914094662 0.4692856532 N 0.6580224000 2 O0_1 O 0.3627402038 -0.3426240419 0.4207324377 O1 -0.3770620000 2 C3_1 C 0.4262540136 -0.0676864614 0.4675851295 C3 -0.3694294000 2 C2_1 C 0.4573376694 -0.1322520109 0.4151888464 C3 0.4659746000 2 C4_1 C 0.4416722470 0.1087250262 0.5221941833 C3 -0.0094750000 2 N0_1 N 0.4416988316 -0.2974175680 0.3615178695 N -0.5066723000 2 C7_1 C 0.5037624373 -0.0190844809 0.4224556390 C3 -0.1393062000 2 C5_1 C 0.4873862691 0.2141704600 0.5276343661 C3 -0.1201610000 2 H4_1 H 0.4160704508 0.1561880141 0.5595803212 H 0.1201610000 0 C8_1 C 0.4646636707 -0.4087830358 0.3078310305 C3 0.4517458000 2 H0_1 H 0.4064347627 -0.3525685070 0.3647172054 H 0.3325750000 0 C6_1 C 0.5184211916 0.1469833573 0.4771580417 C3 -0.1201610000 2 H7_1 H 0.5293320054 -0.0594570176 0.3848044854 H 0.1201610000 0 H5_1 H 0.4997460410 0.3458059525 0.5701571082 H 0.1201610000 0 S0_1 S 0.5242237931 -0.4223921956 0.2961370805 S2 -0.0456008000 3 C9_1 C 0.4415923834 -0.5472144357 0.2545804925 C3 -0.4854364000 2 H6_1 H 0.5546563877 0.2266562440 0.4807062061 H 0.1201610000 0 C11_1 C 0.5187665051 -0.6080731487 0.2211512948 C3 0.0995224000 2 C0_1 C 0.3925630327 -0.5703937990 0.2519240290 C2 0.5043514000 1 C10_1 C 0.4729080030 -0.6600370104 0.2057685212 C3 -0.1193350000 2 C1_1 C 0.5616412413 -0.6899376724 0.1836538039 C4 -0.1639421000 3 N2_1 N 0.3517477162 -0.5864587429 0.2520980930 N -0.4826460000 1 H8_1 H 0.4609347415 -0.7749483343 0.1613171819 H 0.1201610000 0 H1_1 H 0.5847573460 -0.8635387657 0.2099785177 H 0.0677642000 0 H2_1 H 0.5822576715 -0.4628707823 0.1723536251 H 0.0677642000 0 H3_1 H 0.5517668569 -0.8095102476 0.1382649417 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_477 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3585399299 _cell_length_b 43.8786597482 _cell_length_c 7.2591852305 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.0304589325 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1513813413 0.5381747705 -0.8569541191 S2 -0.0456008000 3 C8_0 C -0.3111616483 0.5171164720 -1.0519148513 C3 0.4517458000 2 C11_0 C -0.2574945624 0.5725291647 -0.9575063641 C3 0.0995224000 2 N0_0 N -0.3184694244 0.4861654266 -1.0761754133 N -0.5066723000 2 C9_0 C -0.4433365005 0.5364871868 -1.1898465266 C3 -0.4854364000 2 C1_0 C -0.1808025547 0.6019152506 -0.8530457070 C4 -0.1639421000 3 C10_0 C -0.4101522993 0.5678210413 -1.1333878572 C3 -0.1193350000 2 C2_0 C -0.2070391538 0.4631558901 -0.9672388090 C3 0.4659746000 2 H0_0 H -0.4268850156 0.4776903943 -1.2032369383 H 0.3325750000 0 C0_0 C -0.5935781703 0.5253262717 -1.3600092280 C2 0.5043514000 1 H1_0 H -0.1782325933 0.6032453616 -0.7005686458 H 0.0677642000 0 H2_0 H -0.2631247724 0.6207445020 -0.9460110296 H 0.0677642000 0 H3_0 H -0.0442844387 0.6053201548 -0.8346764991 H 0.0677642000 0 H8_0 H -0.4983592051 0.5861407822 -1.2209090090 H 0.1201610000 0 C3_0 C -0.2544438630 0.4319989917 -1.0281432294 C3 -0.3694294000 2 C7_0 C -0.0437850063 0.4682315288 -0.7932818723 C3 -0.1393062000 2 N2_0 N -0.7188368297 0.5153531308 -1.4982118562 N -0.4826460000 1 N1_0 N -0.4155421964 0.4236462914 -1.2019517055 N 0.6580224000 2 C4_0 C -0.1431349708 0.4079367688 -0.9157067535 C3 -0.0094750000 2 C6_0 C 0.0645667856 0.4442955752 -0.6862217628 C3 -0.1201610000 2 H7_0 H 0.0023274319 0.4912057227 -0.7402590334 H 0.1201610000 0 O0_0 O -0.4516956137 0.3961624172 -1.2441086694 O1 -0.3770620000 2 O1_0 O -0.5200381104 0.4443650097 -1.3111561648 O1 -0.3770620000 2 C5_0 C 0.0149777381 0.4139263925 -0.7460201551 C3 -0.1201610000 2 H4_0 H -0.1847023099 0.3846631110 -0.9655967481 H 0.1201610000 0 H6_0 H 0.1909098727 0.4492754958 -0.5551961861 H 0.1201610000 0 H5_0 H 0.1004843761 0.3951470153 -0.6605725420 H 0.1201610000 0 H2_1 H 0.2851243517 0.6144436289 -0.4877768465 H 0.0677642000 0 C1_1 C 0.2504832693 0.6384312240 -0.4820019034 C4 -0.1639421000 3 C11_1 C 0.4153523724 0.6573645917 -0.3992374586 C3 0.0995224000 2 H1_1 H 0.1597951496 0.6456178675 -0.6385875060 H 0.0677642000 0 H3_1 H 0.1776561275 0.6404812979 -0.3880990563 H 0.0677642000 0 S0_1 S 0.4018962519 0.6963273651 -0.3670802074 S2 -0.0456008000 3 C10_1 C 0.5870242340 0.6488932715 -0.3490280561 C3 -0.1193350000 2 C8_1 C 0.6264286453 0.7017977176 -0.2910459907 C3 0.4517458000 2 C9_1 C 0.7097852913 0.6737861375 -0.2853999987 C3 -0.4854364000 2 H8_1 H 0.6247938440 0.6256917277 -0.3653078583 H 0.1201610000 0 N0_1 N 0.7150948903 0.7291221165 -0.2498765099 N -0.5066723000 2 C0_1 C 0.8917904671 0.6709006416 -0.2366122845 C2 0.5043514000 1 C2_1 C 0.6532821302 0.7585347652 -0.2730643835 C3 0.4659746000 2 H0_1 H 0.8485503596 0.7285195186 -0.2190143426 H 0.3325750000 0 N2_1 N 1.0426781559 0.6681513870 -0.1983188356 N -0.4826460000 1 C3_1 C 0.7675362751 0.7833563764 -0.2657423216 C3 -0.3694294000 2 C7_1 C 0.4781538652 0.7661630906 -0.3077577348 C3 -0.1393062000 2 N1_1 N 0.9442861931 0.7788196595 -0.2465873338 N 0.6580224000 2 C4_1 C 0.7063251479 0.8136089217 -0.2896338999 C3 -0.0094750000 2 C6_1 C 0.4195102696 0.7960853552 -0.3345780301 C3 -0.1201610000 2 H7_1 H 0.3856223683 0.7485037828 -0.3115203774 H 0.1201610000 0 O0_1 O 1.0135366892 0.7524647506 -0.2060239853 O1 -0.3770620000 2 O1_1 O 1.0254935801 0.8009501015 -0.2736435468 O1 -0.3770620000 2 C5_1 C 0.5337952486 0.8201844562 -0.3244875278 C3 -0.1201610000 2 H4_1 H 0.7997911850 0.8314043489 -0.2809615390 H 0.1201610000 0 H6_1 H 0.2825878412 0.8006641027 -0.3627955193 H 0.1201610000 0 H5_1 H 0.4874080036 0.8436710656 -0.3428965092 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_478 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8107829274 _cell_length_b 15.2080562821 _cell_length_c 10.0244447727 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.1409742437 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8000444964 0.7856744172 0.6698599592 S2 -0.0456008000 3 C8_0 C -0.7527792181 0.6754275007 0.6642552176 C3 0.4517458000 2 C11_0 C -0.9371563230 0.7695956310 0.5896894198 C3 0.0995224000 2 N0_0 N -0.6453491273 0.6371974491 0.7130903749 N -0.5066723000 2 C9_0 C -0.8435965594 0.6274895605 0.6028253880 C3 -0.4854364000 2 C1_0 C -1.0226117023 0.8474749852 0.5620580596 C4 -0.1639421000 3 C10_0 C -0.9479439647 0.6823298071 0.5613650263 C3 -0.1193350000 2 C2_0 C -0.5414029817 0.6719971700 0.7692248955 C3 0.4659746000 2 H0_0 H -0.6401046070 0.5690447194 0.7117388348 H 0.3325750000 0 C0_0 C -0.8276486703 0.5356256419 0.5823935204 C2 0.5043514000 1 H1_0 H -0.9309980710 0.8941289754 0.4846294029 H 0.0677642000 0 H2_0 H -1.0984644278 0.8834849006 0.6649329235 H 0.0677642000 0 H3_0 H -1.1065474872 0.8259238506 0.5138666418 H 0.0677642000 0 H8_0 H -1.0270500548 0.6561973366 0.5122038149 H 0.1201610000 0 C3_0 C -0.4464310868 0.6147192059 0.8184265578 C3 -0.3694294000 2 C7_0 C -0.5202313796 0.7632173799 0.7816092502 C3 -0.1393062000 2 N2_0 N -0.8113084770 0.4592251355 0.5666789926 N -0.4826460000 1 N1_0 N -0.4522677027 0.5210565559 0.8092192593 N 0.6580224000 2 C4_0 C -0.3425624689 0.6485726094 0.8799155594 C3 -0.0094750000 2 C6_0 C -0.4181200112 0.7950147200 0.8433754765 C3 -0.1201610000 2 H7_0 H -0.5834433331 0.8107324550 0.7420656444 H 0.1201610000 0 O0_0 O -0.5553387796 0.4862099069 0.7671936379 O1 -0.3770620000 2 O1_0 O -0.3575268753 0.4749417267 0.8428726737 O1 -0.3770620000 2 C5_0 C -0.3291785294 0.7380904990 0.8940335683 C3 -0.1201610000 2 H4_0 H -0.2755306302 0.6015916886 0.9164946037 H 0.1201610000 0 H6_0 H -0.4070018700 0.8658065285 0.8516555343 H 0.1201610000 0 H5_0 H -0.2503173256 0.7651562746 0.9425928126 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_479 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 36.9544299526 _cell_length_b 8.3359211833 _cell_length_c 3.8762468293 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8854264293 0.3440925991 0.0525667256 S2 -0.0456008000 3 C8_0 C -0.8969982737 0.1525973470 -0.0753878907 C3 0.4517458000 2 C11_0 C -0.9295856748 0.3912061651 0.1685603951 C3 0.0995224000 2 N0_0 N -0.8739150915 0.0329031284 -0.1832490974 N -0.5066723000 2 C9_0 C -0.9342381689 0.1280572081 -0.0313553655 C3 -0.4854364000 2 C1_0 C -0.9385314319 0.5533644796 0.3050062356 C4 -0.1639421000 3 C10_0 C -0.9522866723 0.2642397312 0.1092590360 C3 -0.1193350000 2 C2_0 C -0.8395492944 0.0379965496 -0.3127366634 C3 0.4659746000 2 H0_0 H -0.8834976859 -0.0836309341 -0.1691475919 H 0.3325750000 0 C0_0 C -0.9513192883 -0.0159481259 -0.1300862788 C2 0.5043514000 1 H1_0 H -0.9635735875 0.5472322344 0.4561868414 H 0.0677642000 0 H2_0 H -0.9429285368 0.6408107623 0.0966981703 H 0.0677642000 0 H3_0 H -0.9171291768 0.6009005120 0.4724414863 H 0.0677642000 0 H8_0 H -0.9811852058 0.2646387885 0.1642479381 H 0.1201610000 0 C3_0 C -0.8205374528 -0.1075458688 -0.3954962327 C3 -0.3694294000 2 C7_0 C -0.8211365992 0.1839223760 -0.3786334364 C3 -0.1393062000 2 N2_0 N -0.9645652492 -0.1364254541 -0.2198173617 N -0.4826460000 1 N1_0 N -0.8358577764 -0.2633800953 -0.3424824289 N 0.6580224000 2 C4_0 C -0.7852918934 -0.1021921068 -0.5324851305 C3 -0.0094750000 2 C6_0 C -0.7866432024 0.1855094821 -0.5154353692 C3 -0.1201610000 2 H7_0 H -0.8345647798 0.2978145199 -0.3297199197 H 0.1201610000 0 O0_0 O -0.8180138928 -0.3855952176 -0.4197701272 O1 -0.3770620000 2 O1_0 O -0.8674176003 -0.2743320636 -0.2152193499 O1 -0.3770620000 2 C5_0 C -0.7680706839 0.0421489281 -0.5906517923 C3 -0.1201610000 2 H4_0 H -0.7723135439 -0.2160084011 -0.5916213856 H 0.1201610000 0 H6_0 H -0.7740437417 0.3011178820 -0.5694141894 H 0.1201610000 0 H5_0 H -0.7407157928 0.0452214024 -0.6956126005 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_480 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.0455865296 _cell_length_b 7.1810071771 _cell_length_c 27.9834590792 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.4989570896 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6666177975 0.7813725497 0.4624258483 S2 -0.0456008000 3 C8_0 C -0.6293348876 0.6305658462 0.4186738150 C3 0.4517458000 2 C11_0 C -0.8084362948 0.7542980010 0.4455324472 C3 0.0995224000 2 N0_0 N -0.5234719639 0.5817515687 0.4095257106 N -0.5066723000 2 C9_0 C -0.7252570753 0.5628213787 0.3916624000 C3 -0.4854364000 2 C1_0 C -0.8928767656 0.8459613366 0.4732863552 C4 -0.1639421000 3 C10_0 C -0.8259746818 0.6360187213 0.4072725738 C3 -0.1193350000 2 C2_0 C -0.4216128909 0.6107804435 0.4346097910 C3 0.4659746000 2 H0_0 H -0.5152360036 0.5091443243 0.3780310233 H 0.3325750000 0 C0_0 C -0.7211439139 0.4285524895 0.3552823684 C2 0.5043514000 1 H1_0 H -0.8806599307 0.9971404648 0.4762805342 H 0.0677642000 0 H2_0 H -0.8907806184 0.7898054951 0.5099115425 H 0.0677642000 0 H3_0 H -0.9763963410 0.8209826237 0.4551575934 H 0.0677642000 0 H8_0 H -0.9084348658 0.5953138393 0.3915390798 H 0.1201610000 0 C3_0 C -0.3213958632 0.5568741612 0.4143038978 C3 -0.3694294000 2 C7_0 C -0.4085672451 0.6936984930 0.4805850429 C3 -0.1393062000 2 N2_0 N -0.7173074636 0.3140479860 0.3255970726 N -0.4826460000 1 N1_0 N -0.3222077007 0.4777844259 0.3671077266 N 0.6580224000 2 C4_0 C -0.2163774454 0.5787928011 0.4402045245 C3 -0.0094750000 2 C6_0 C -0.3042351628 0.7149518456 0.5053040478 C3 -0.1201610000 2 H7_0 H -0.4809854637 0.7388204820 0.4979266640 H 0.1201610000 0 O0_0 O -0.2326128049 0.4559724206 0.3490147670 O1 -0.3770620000 2 O1_0 O -0.4147345332 0.4316064799 0.3445914039 O1 -0.3770620000 2 C5_0 C -0.2071075913 0.6554375328 0.4857081850 C3 -0.1201610000 2 H4_0 H -0.1435550132 0.5291125264 0.4237858419 H 0.1201610000 0 H6_0 H -0.2988909950 0.7769886349 0.5410096176 H 0.1201610000 0 H5_0 H -0.1260646575 0.6665532949 0.5064259261 H 0.1201610000 0 H4_1 H -0.5864223711 1.0025439757 0.3591142845 H 0.1201610000 0 C4_1 C -0.5191473240 0.9586648503 0.3384127686 C3 -0.0094750000 2 C3_1 C -0.4089988434 0.9843010617 0.3589348102 C3 -0.3694294000 2 C5_1 C -0.5400303019 0.8845813740 0.2929522277 C3 -0.1201610000 2 N1_1 N -0.3958257422 1.0684981076 0.4055749020 N 0.6580224000 2 C2_1 C -0.3159652515 0.9331518519 0.3333018287 C3 0.4659746000 2 C6_1 C -0.4499067986 0.8371129023 0.2670235165 C3 -0.1201610000 2 H5_1 H -0.6252224782 0.8667968534 0.2769508883 H 0.1201610000 0 O0_1 O -0.4801295383 1.1110711200 0.4257608592 O1 -0.3770620000 2 O1_1 O -0.2982678016 1.0987239996 0.4254861141 O1 -0.3770620000 2 N0_1 N -0.2087383750 0.9586452843 0.3537356848 N -0.5066723000 2 C7_1 C -0.3410207951 0.8598325727 0.2867394837 C3 -0.1393062000 2 H6_1 H -0.4648237903 0.7839770760 0.2305389157 H 0.1201610000 0 C8_1 C -0.1082219663 0.9334324115 0.3352966838 C3 0.4517458000 2 H0_1 H -0.2079207210 1.0261126918 0.3864897095 H 0.3325750000 0 H7_1 H -0.2745295750 0.8238482410 0.2647508783 H 0.1201610000 0 S0_1 S -0.0798156825 0.7779346169 0.2908238794 S2 -0.0456008000 3 C9_1 C -0.0110342043 1.0320483951 0.3512716110 C3 -0.4854364000 2 C11_1 C 0.0581586236 0.8496708200 0.2916924384 C3 0.0995224000 2 C0_1 C -0.0081276076 1.1702381812 0.3870968356 C2 0.5043514000 1 C10_1 C 0.0823918053 0.9831477779 0.3259749881 C3 -0.1193350000 2 C1_1 C 0.1324262045 0.7684572044 0.2573966584 C4 -0.1639421000 3 N2_1 N -0.0053384702 1.2840978286 0.4171778763 N -0.4826460000 1 H8_1 H 0.1633303935 1.0509173514 0.3321853366 H 0.1201610000 0 H1_1 H 0.0886482962 0.7506091440 0.2214724303 H 0.0677642000 0 H2_1 H 0.1658308934 0.6318429518 0.2693601897 H 0.0677642000 0 H3_1 H 0.2026416086 0.8627019304 0.2536359214 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_481 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.3947080481 _cell_length_b 3.8774326210 _cell_length_c 15.1203048939 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0146784057 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6583849648 0.8363876343 -1.0003678040 S2 -0.0456008000 3 C8_0 C -0.6490383119 0.6951590767 -1.1059047381 C3 0.4517458000 2 C11_0 C -0.6995113381 0.7101598199 -1.0091918739 C3 0.0995224000 2 N0_0 N -0.6195178971 0.7296083560 -1.1497416375 N -0.5066723000 2 C9_0 C -0.6770501657 0.5462223298 -1.1454893641 C3 -0.4854364000 2 C1_0 C -0.7232139643 0.7694381462 -0.9353255143 C4 -0.1639421000 3 C10_0 C -0.7054573852 0.5597430317 -1.0894605028 C3 -0.1193350000 2 C2_0 C -0.5898955669 0.8715169851 -1.1244696741 C3 0.4659746000 2 H0_0 H -0.6191912173 0.6578568511 -1.2158181869 H 0.3325750000 0 C0_0 C -0.6764609134 0.3968892396 -1.2303595818 C2 0.5043514000 1 H1_0 H -0.7264970306 1.0455432245 -0.9219144726 H 0.0677642000 0 H2_0 H -0.7143592655 0.6490370111 -0.8739281514 H 0.0677642000 0 H3_0 H -0.7473662956 0.6598296124 -0.9530195984 H 0.0677642000 0 H8_0 H -0.7295368366 0.4583868934 -1.1083229619 H 0.1201610000 0 C3_0 C -0.5640199527 0.9211321296 -1.1882837178 C3 -0.3694294000 2 C7_0 C -0.5830579569 0.9750609153 -1.0367718838 C3 -0.1393062000 2 N2_0 N -0.6754839955 0.2676839109 -1.3004002514 N -0.4826460000 1 N1_0 N -0.5669176109 0.8128861041 -1.2785438178 N 0.6580224000 2 C4_0 C -0.5339116664 1.0760223404 -1.1637997319 C3 -0.0094750000 2 C6_0 C -0.5532215060 1.1264764092 -1.0141610246 C3 -0.1201610000 2 H7_0 H -0.6008937813 0.9280113434 -0.9842978923 H 0.1201610000 0 O0_0 O -0.5926697229 0.6531815527 -1.3035289642 O1 -0.3770620000 2 O1_0 O -0.5437855381 0.8740291480 -1.3308886704 O1 -0.3770620000 2 C5_0 C -0.5284339324 1.1808163810 -1.0778343236 C3 -0.1201610000 2 H4_0 H -0.5150429707 1.1094800061 -1.2143144637 H 0.1201610000 0 H6_0 H -0.5491765337 1.2006274563 -0.9455160239 H 0.1201610000 0 H5_0 H -0.5049201503 1.2993505831 -1.0603815174 H 0.1201610000 0 H5_1 H -0.7539119535 1.0148186803 -1.1649364014 H 0.1201610000 0 C5_1 C -0.7783399460 0.9691765593 -1.1929750597 C3 -0.1201610000 2 C4_1 C -0.7846170333 1.0517107249 -1.2801703043 C3 -0.0094750000 2 C6_1 C -0.8035003223 0.8189159108 -1.1417119516 C3 -0.1201610000 2 C3_1 C -0.8157456146 0.9840058014 -1.3178640473 C3 -0.3694294000 2 H4_1 H -0.7658060814 1.1690537124 -1.3218065087 H 0.1201610000 0 C7_1 C -0.8344667461 0.7555290550 -1.1771271001 C3 -0.1393062000 2 H6_1 H -0.7988927811 0.7471851168 -1.0732026275 H 0.1201610000 0 N1_1 N -0.8199233005 1.0719838093 -1.4094988265 N 0.6580224000 2 C2_1 C -0.8418002875 0.8351624519 -1.2661561570 C3 0.4659746000 2 H7_1 H -0.8530023235 0.6304172304 -1.1359022971 H 0.1201610000 0 O0_1 O -0.7977201384 1.2383367065 -1.4478825214 O1 -0.3770620000 2 O1_1 O -0.8458664667 0.9772553308 -1.4494582088 O1 -0.3770620000 2 N0_1 N -0.8723640324 0.7712305026 -1.3028075463 N -0.5066723000 2 C8_1 C -0.9019802867 0.7041535615 -1.2613561060 C3 0.4517458000 2 H0_1 H -0.8725876557 0.8080247141 -1.3705363222 H 0.3325750000 0 S0_1 S -0.9120675747 0.8197955622 -1.1541310387 S2 -0.0456008000 3 C9_1 C -0.9294774255 0.5625469893 -1.3044671889 C3 -0.4854364000 2 C11_1 C -0.9527724690 0.6834349256 -1.1662725688 C3 0.0995224000 2 C0_1 C -0.9282106749 0.4312460253 -1.3912525650 C2 0.5043514000 1 C10_1 C -0.9581957055 0.5552330709 -1.2493632222 C3 -0.1193350000 2 C1_1 C -0.9764952206 0.7010034487 -1.0909067323 C4 -0.1639421000 3 N2_1 N -0.9270803931 0.3144275153 -1.4626477687 N -0.4826460000 1 H8_1 H -0.9818179469 0.4488708870 -1.2704516885 H 0.1201610000 0 H1_1 H -0.9999148424 0.5774914643 -1.1097805456 H 0.0677642000 0 H2_1 H -0.9817266730 0.9679700452 -1.0711000218 H 0.0677642000 0 H3_1 H -0.9664268158 0.5676241616 -1.0327295023 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_482 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.9901035504 _cell_length_b 19.8428389863 _cell_length_c 8.1225909101 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.2423908896 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4973074004 0.8854841098 0.8499592836 S2 -0.0456008000 3 C8_0 C -0.2949713070 0.8660876724 1.0213819157 C3 0.4517458000 2 C11_0 C -0.5584547319 0.8012183085 0.8067772297 C3 0.0995224000 2 N0_0 N -0.1693388028 0.9102591482 1.1295149646 N -0.5066723000 2 C9_0 C -0.2762926155 0.7958711439 1.0404030090 C3 -0.4854364000 2 C1_0 C -0.7329313004 0.7821699417 0.6634909003 C4 -0.1639421000 3 C10_0 C -0.4267296628 0.7600562691 0.9176496375 C3 -0.1193350000 2 C2_0 C -0.1590430082 0.9791472306 1.1319876183 C3 0.4659746000 2 H0_0 H -0.0584988442 0.8894533608 1.2302290600 H 0.3325750000 0 C0_0 C -0.1273169097 0.7639104638 1.1701648862 C2 0.5043514000 1 H1_0 H -0.8492156067 0.8011025580 0.6908129092 H 0.0677642000 0 H2_0 H -0.7421410954 0.7271113447 0.6533476410 H 0.0677642000 0 H3_0 H -0.7458069557 0.8019388591 0.5333524504 H 0.0677642000 0 H8_0 H -0.4332518660 0.7052832969 0.9097881789 H 0.1201610000 0 C3_0 C -0.0088954695 1.0129592187 1.2643875032 C3 -0.3694294000 2 C7_0 C -0.2916842501 1.0206056239 1.0086749906 C3 -0.1393062000 2 N2_0 N -0.0058231616 0.7361622266 1.2782552155 N -0.4826460000 1 N1_0 N 0.1342920155 0.9776060752 1.3993638985 N 0.6580224000 2 C4_0 C 0.0036094554 1.0836061671 1.2674365132 C3 -0.0094750000 2 C6_0 C -0.2765298592 1.0900421096 1.0149337829 C3 -0.1201610000 2 H7_0 H -0.4080052256 0.9980526217 0.9049615722 H 0.1201610000 0 O0_0 O 0.1290499833 0.9137516388 1.4043551537 O1 -0.3770620000 2 O1_0 O 0.2617571899 1.0098067345 1.5094094534 O1 -0.3770620000 2 C5_0 C -0.1279862149 1.1223596362 1.1439132339 C3 -0.1201610000 2 H4_0 H 0.1209375573 1.1060448799 1.3699732666 H 0.1201610000 0 H6_0 H -0.3833355382 1.1196804497 0.9176477154 H 0.1201610000 0 H5_0 H -0.1165052913 1.1770839772 1.1467376792 H 0.1201610000 0 H2_1 H -0.7475793353 1.0329935115 0.8324173926 H 0.0677642000 0 C1_1 C -0.8601339315 1.0579700758 0.8544516103 C4 -0.1639421000 3 C11_1 C -1.0374866413 1.0394334565 0.7147187930 C3 0.0995224000 2 H1_1 H -0.8420889081 1.1126244541 0.8514414064 H 0.0677642000 0 H3_1 H -0.8508344062 1.0442567205 0.9883323360 H 0.0677642000 0 S0_1 S -1.1023833015 0.9553985570 0.6745330451 S2 -0.0456008000 3 C10_1 C -1.1680423540 1.0809291938 0.6033752933 C3 -0.1193350000 2 C8_1 C -1.3043288092 0.9751843384 0.5031237233 C3 0.4517458000 2 C9_1 C -1.3205221350 1.0454399265 0.4823237066 C3 -0.4854364000 2 H8_1 H -1.1544149222 1.1355866134 0.6067716345 H 0.1201610000 0 N0_1 N -1.4307625948 0.9311372724 0.3955991700 N -0.5066723000 2 C0_1 C -1.4689049286 1.0776035855 0.3522692403 C2 0.5043514000 1 C2_1 C -1.4414365736 0.8622568575 0.3939578467 C3 0.4659746000 2 H0_1 H -1.5407111753 0.9519287619 0.2939013647 H 0.3325750000 0 N2_1 N -1.5904919478 1.1057732531 0.2452220070 N -0.4826460000 1 C3_1 C -1.5896634588 0.8282931414 0.2596617872 C3 -0.3694294000 2 C7_1 C -1.3115350459 0.8210200358 0.5209982018 C3 -0.1393062000 2 N1_1 N -1.7317111856 0.8634679815 0.1230161475 N 0.6580224000 2 C4_1 C -1.6016828001 0.7575988077 0.2570982254 C3 -0.0094750000 2 C6_1 C -1.3267791730 0.7516020375 0.5158878902 C3 -0.1201610000 2 H7_1 H -1.1986030285 0.8437909941 0.6281229508 H 0.1201610000 0 O0_1 O -1.7279494930 0.9273654055 0.1187283937 O1 -0.3770620000 2 O1_1 O -1.8568941228 0.8310151647 0.0106379978 O1 -0.3770620000 2 C5_1 C -1.4717778930 0.7191164761 0.3830518710 C3 -0.1201610000 2 H4_1 H -1.7186384316 0.7349251699 0.1545755806 H 0.1201610000 0 H6_1 H -1.2253598049 0.7220534072 0.6189107213 H 0.1201610000 0 H5_1 H -1.4827254682 0.6644123428 0.3817457300 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_483 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1161171075 _cell_length_b 8.1407567206 _cell_length_c 11.1150170001 _cell_angle_alpha 74.1133168806 _cell_angle_beta 106.0508596372 _cell_angle_gamma 91.7426560850 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8722818063 0.9023650022 0.6656502136 S2 -0.0456008000 3 C8_0 C 0.8432246857 1.1227720982 0.6190360851 C3 0.4517458000 2 C11_0 C 1.0026455938 0.8948831166 0.8246069499 C3 0.0995224000 2 N0_0 N 0.7426796177 1.2253885734 0.4995295395 N -0.5066723000 2 C9_0 C 0.9360680596 1.1879739622 0.7240003610 C3 -0.4854364000 2 C1_0 C 1.0701393986 0.7284362236 0.9246401489 C4 -0.1639421000 3 C10_0 C 1.0254718615 1.0563406754 0.8394700188 C3 -0.1193350000 2 C2_0 C 0.6543480301 1.1905648831 0.3838109236 C3 0.4659746000 2 H0_0 H 0.7305910285 1.3550680296 0.4908655745 H 0.3325750000 0 C0_0 C 0.9394417770 1.3639999283 0.7143166702 C2 0.5043514000 1 H1_0 H 1.1378812882 0.6414634733 0.8870567015 H 0.0677642000 0 H2_0 H 0.9471682587 0.6623694588 0.9557362066 H 0.0677642000 0 H3_0 H 1.1776153474 0.7493841445 1.0105191497 H 0.0677642000 0 H8_0 H 1.1039801121 1.0821285137 0.9307602300 H 0.1201610000 0 C3_0 C 0.5687944377 1.3277154579 0.2698636101 C3 -0.3694294000 2 C7_0 C 0.6438153449 1.0235569613 0.3680795496 C3 -0.1393062000 2 N2_0 N 0.9416914942 1.5108754838 0.7050423624 N -0.4826460000 1 N1_0 N 0.5703294094 1.5030891297 0.2710924502 N 0.6580224000 2 C4_0 C 0.4819415061 1.2947533978 0.1493852874 C3 -0.0094750000 2 C6_0 C 0.5574622010 0.9939633384 0.2485955488 C3 -0.1201610000 2 H7_0 H 0.7052088693 0.9141287970 0.4506690516 H 0.1201610000 0 O0_0 O 0.6311912893 1.5405329257 0.3782099059 O1 -0.3770620000 2 O1_0 O 0.5113028128 1.6170328428 0.1657887102 O1 -0.3770620000 2 C5_0 C 0.4762608859 1.1299801411 0.1380129284 C3 -0.1201610000 2 H4_0 H 0.4210924216 1.4029061611 0.0656492198 H 0.1201610000 0 H6_0 H 0.5533778358 0.8629054463 0.2414922551 H 0.1201610000 0 H5_0 H 0.4112275035 1.1069270360 0.0435748551 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_484 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8740096947 _cell_length_b 14.2848937309 _cell_length_c 21.1192587775 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9024986916 1.0446791919 0.3773731714 S2 -0.0456008000 3 C8_0 C 0.9226470688 0.9248109356 0.3676533254 C3 0.4517458000 2 C11_0 C 0.7285675184 1.0354132283 0.4528387645 C3 0.0995224000 2 N0_0 N 1.0562634058 0.8780667551 0.3163787892 N -0.5066723000 2 C9_0 C 0.7965529341 0.8797384707 0.4220041527 C3 -0.4854364000 2 C1_0 C 0.6344478800 1.1223233230 0.4881320553 C4 -0.1639421000 3 C10_0 C 0.6880386804 0.9437362038 0.4700683271 C3 -0.1193350000 2 C2_0 C 1.1531256584 0.9100488380 0.2576388449 C3 0.4659746000 2 H0_0 H 1.1090235910 0.8074770023 0.3218560624 H 0.3325750000 0 C0_0 C 0.7770918217 0.7814613014 0.4269785095 C2 0.5043514000 1 H1_0 H 0.4577337014 1.1665362965 0.4603351266 H 0.0677642000 0 H2_0 H 0.8619875589 1.1652971970 0.4995168579 H 0.0677642000 0 H3_0 H 0.5064003582 1.1037938084 0.5327434505 H 0.0677642000 0 H8_0 H 0.5768054678 0.9201190584 0.5146512939 H 0.1201610000 0 C3_0 C 1.3267970047 0.8493640310 0.2138759531 C3 -0.3694294000 2 C7_0 C 1.0881592973 1.0022723807 0.2368683944 C3 -0.1393062000 2 N2_0 N 0.7606226465 0.6997213436 0.4295993734 N -0.4826460000 1 N1_0 N 1.4166537385 0.7545846352 0.2291676159 N 0.6580224000 2 C4_0 C 1.4260152470 0.8816618399 0.1536706724 C3 -0.0094750000 2 C6_0 C 1.1880915769 1.0326635841 0.1775384547 C3 -0.1201610000 2 H7_0 H 0.9472235569 1.0509106987 0.2667736505 H 0.1201610000 0 O0_0 O 1.3116962308 0.7196035532 0.2808579130 O1 -0.3770620000 2 O1_0 O 1.5985448958 0.7086304982 0.1915753586 O1 -0.3770620000 2 C5_0 C 1.3591689278 0.9725889913 0.1352728472 C3 -0.1201610000 2 H4_0 H 1.5608226684 0.8325693465 0.1230659114 H 0.1201610000 0 H6_0 H 1.1318317392 1.1042367015 0.1633557735 H 0.1201610000 0 H5_0 H 1.4398397364 0.9984836219 0.0890677235 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_485 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8875595663 _cell_length_b 43.4973049856 _cell_length_c 7.8649055429 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.6568850586 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1623840985 0.8820459268 -0.1032358943 S2 -0.0456008000 3 C8_0 C 0.0260570202 0.8723409170 -0.3218763150 C3 0.4517458000 2 C11_0 C -0.0959248191 0.9205907218 -0.1267726990 C3 0.0995224000 2 N0_0 N 0.0700499831 0.8437603254 -0.4036302819 N -0.5066723000 2 C9_0 C 0.1357128827 0.8984998617 -0.4096577057 C3 -0.4854364000 2 C1_0 C -0.2094845905 0.9434554047 0.0241390893 C4 -0.1639421000 3 C10_0 C 0.0634231205 0.9255759238 -0.2965566138 C3 -0.1193350000 2 C2_0 C -0.0170885145 0.8157904811 -0.3460189093 C3 0.4659746000 2 H0_0 H 0.1907101870 0.8421677923 -0.5350518094 H 0.3325750000 0 C0_0 C 0.3000649023 0.8974816977 -0.5880943040 C2 0.5043514000 1 H1_0 H -0.1373316157 0.9658345284 -0.0160143796 H 0.0677642000 0 H2_0 H -0.2226578485 0.9370407466 0.1647196517 H 0.0677642000 0 H3_0 H -0.3547757344 0.9457781788 0.0399838354 H 0.0677642000 0 H8_0 H 0.1287643352 0.9480801506 -0.3418801289 H 0.1201610000 0 C3_0 C 0.0600970115 0.7892415146 -0.4657882038 C3 -0.3694294000 2 C7_0 C -0.1841414547 0.8111945330 -0.1714517536 C3 -0.1393062000 2 N2_0 N 0.4376813269 0.8961609309 -0.7357961471 N -0.4826460000 1 N1_0 N 0.2329123478 0.7900810634 -0.6427629783 N 0.6580224000 2 C4_0 C -0.0327434173 0.7606833444 -0.4125243573 C3 -0.0094750000 2 C6_0 C -0.2729551364 0.7828347127 -0.1217360543 C3 -0.1201610000 2 H7_0 H -0.2483329269 0.8302683108 -0.0734177242 H 0.1201610000 0 O0_0 O 0.2936486201 0.7659297721 -0.7378216619 O1 -0.3770620000 2 O1_0 O 0.3227821099 0.8152605165 -0.6998704043 O1 -0.3770620000 2 C5_0 C -0.1981542674 0.7573297349 -0.2432522307 C3 -0.1201610000 2 H4_0 H 0.0284818754 0.7413746467 -0.5089418776 H 0.1201610000 0 H6_0 H -0.4037875172 0.7806619570 0.0127053569 H 0.1201610000 0 H5_0 H -0.2682108784 0.7350206874 -0.2060859070 H 0.1201610000 0 O1_1 O 0.0786068478 0.8656375197 0.1775445020 O1 -0.3770620000 2 N1_1 N 0.1208610990 0.8405721525 0.0856323125 N 0.6580224000 2 O0_1 O 0.0199922625 0.8171302960 0.1505603475 O1 -0.3770620000 2 C3_1 C 0.2866808848 0.8389661929 -0.0975890852 C3 -0.3694294000 2 C2_1 C 0.3991243561 0.8654464619 -0.1924038802 C3 0.4659746000 2 C4_1 C 0.3323333257 0.8098922865 -0.1846881551 C3 -0.0094750000 2 N0_1 N 0.3523746847 0.8936147048 -0.1052966390 N -0.5066723000 2 C7_1 C 0.5537640453 0.8606570212 -0.3759306067 C3 -0.1393062000 2 C5_1 C 0.4833295815 0.8062147653 -0.3648745882 C3 -0.1201610000 2 H4_1 H 0.2469650701 0.7903255551 -0.1059488969 H 0.1201610000 0 C8_1 C 0.4224499335 0.9224924925 -0.1660078723 C3 0.4517458000 2 H0_1 H 0.2394932860 0.8918945098 0.0314618376 H 0.3325750000 0 C6_1 C 0.5939482408 0.8318908110 -0.4607530174 C3 -0.1201610000 2 H7_1 H 0.6449676541 0.8797524805 -0.4545400349 H 0.1201610000 0 H5_1 H 0.5160848371 0.7833985486 -0.4285155441 H 0.1201610000 0 S0_1 S 0.6140233984 0.9327470821 -0.3811682438 S2 -0.0456008000 3 C9_1 C 0.3420568307 0.9488219959 -0.0541023860 C3 -0.4854364000 2 H6_1 H 0.7158900157 0.8293977754 -0.6019924332 H 0.1201610000 0 C11_1 C 0.5867014942 0.9717627428 -0.3250043657 C3 0.0995224000 2 C0_1 C 0.1835951972 0.9478429791 0.1285864232 C2 0.5043514000 1 C10_1 C 0.4366463037 0.9764559352 -0.1476996527 C3 -0.1193350000 2 C1_1 C 0.7147227599 0.9953183410 -0.4612773711 C4 -0.1639421000 3 N2_1 N 0.0510474805 0.9470353721 0.2804031588 N -0.4826460000 1 H8_1 H 0.3938235109 0.9990987522 -0.0834340393 H 0.1201610000 0 H1_1 H 0.8652120445 0.9908376728 -0.5008807641 H 0.0677642000 0 H2_1 H 0.7024154867 0.9958431692 -0.5950434648 H 0.0677642000 0 H3_1 H 0.6759298813 1.0180970860 -0.3942509967 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_486 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 82.8098526234 _cell_length_b 3.9664949334 _cell_length_c 7.2610808997 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.2441548538 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2061488983 0.1923855788 -0.3637947444 S2 -0.0456008000 3 C8_0 C -0.2012813150 0.3430262944 -0.5866736866 C3 0.4517458000 2 C11_0 C -0.2262379625 0.3248753237 -0.3546824885 C3 0.0995224000 2 N0_0 N -0.1866573817 0.3177912261 -0.6957121970 N -0.5066723000 2 C9_0 C -0.2148523004 0.4988872964 -0.6493630936 C3 -0.4854364000 2 C1_0 C -0.2381093916 0.2596437897 -0.1878690520 C4 -0.1639421000 3 C10_0 C -0.2289143823 0.4836524169 -0.5156247209 C3 -0.1193350000 2 C2_0 C -0.1720741159 0.1778942501 -0.6657583522 C3 0.4659746000 2 H0_0 H -0.1861570663 0.4152892931 -0.8290083773 H 0.3325750000 0 C0_0 C -0.2141351077 0.6605285898 -0.8226262973 C2 0.5043514000 1 H1_0 H -0.2496396820 0.3877385437 -0.2027701773 H 0.0677642000 0 H2_0 H -0.2335487223 0.3518084023 -0.0612518455 H 0.0677642000 0 H3_0 H -0.2405334440 -0.0110636221 -0.1683750051 H 0.0677642000 0 H8_0 H -0.2405989978 0.5912475984 -0.5383280187 H 0.1201610000 0 C3_0 C -0.1586688243 0.1841016670 -0.8104693809 C3 -0.3694294000 2 C7_0 C -0.1692668587 0.0238804677 -0.4968570676 C3 -0.1393062000 2 N2_0 N -0.2132174911 0.7997831914 -0.9658526883 N -0.4826460000 1 N1_0 N -0.1595974438 0.3428475700 -0.9864491390 N 0.6580224000 2 C4_0 C -0.1436381734 0.0397944701 -0.7830715917 C3 -0.0094750000 2 C6_0 C -0.1543774917 -0.1182599201 -0.4730103022 C3 -0.1201610000 2 H7_0 H -0.1788809613 0.0153593418 -0.3813027069 H 0.1201610000 0 O0_0 O -0.1728446760 0.4763639646 -1.0205872144 O1 -0.3770620000 2 O1_0 O -0.1472600557 0.3508780277 -1.1029875186 O1 -0.3770620000 2 C5_0 C -0.1414300363 -0.1117156463 -0.6166460252 C3 -0.1201610000 2 H4_0 H -0.1338042179 0.0500745304 -0.8961096747 H 0.1201610000 0 H6_0 H -0.1528624526 -0.2384035496 -0.3410485342 H 0.1201610000 0 H5_0 H -0.1297459520 -0.2250108857 -0.5986168795 H 0.1201610000 0 H5_1 H -0.1226325729 0.2731267182 -0.3832109458 H 0.1201610000 0 C5_1 C -0.1110171143 0.3877181169 -0.3633547090 C3 -0.1201610000 2 C4_1 C -0.1090116335 0.5378114671 -0.1959649305 C3 -0.0094750000 2 C6_1 C -0.0979506616 0.3839062837 -0.5056757540 C3 -0.1201610000 2 C3_1 C -0.0940699685 0.6839051148 -0.1664318057 C3 -0.3694294000 2 H4_1 H -0.1189375022 0.5457411378 -0.0838827575 H 0.1201610000 0 C7_1 C -0.0831526709 0.5281906005 -0.4798235767 C3 -0.1393062000 2 H6_1 H -0.0993125324 0.2641224517 -0.6381342398 H 0.1201610000 0 N1_1 N -0.0933250414 0.8405982122 0.0104046186 N 0.6580224000 2 C2_1 C -0.0805696275 0.6816487386 -0.3100217106 C3 0.4659746000 2 H7_1 H -0.0734273088 0.5214591904 -0.5942572007 H 0.1201610000 0 O0_1 O -0.1057211851 0.8451956609 0.1260347687 O1 -0.3770620000 2 O1_1 O -0.0801637026 0.9758362164 0.0463875301 O1 -0.3770620000 2 N0_1 N -0.0661151824 0.8246183466 -0.2779791682 N -0.5066723000 2 C8_1 C -0.0514917186 0.8587703531 -0.3861310412 C3 0.4517458000 2 H0_1 H -0.0667869291 0.9198293388 -0.1440005732 H 0.3325750000 0 S0_1 S -0.0463294409 0.7181347970 -0.6102017437 S2 -0.0456008000 3 C9_1 C -0.0380953106 1.0170414274 -0.3208105769 C3 -0.4854364000 2 C11_1 C -0.0263823947 0.8575966788 -0.6167324118 C3 0.0995224000 2 C0_1 C -0.0389277237 1.1707158331 -0.1453738666 C2 0.5043514000 1 C10_1 C -0.0239733795 1.0119338799 -0.4534820162 C3 -0.1193350000 2 C1_1 C -0.0145024362 0.8061981900 -0.7860730543 C4 -0.1639421000 3 N2_1 N -0.0398932410 1.3042941070 -0.0005990305 N -0.4826460000 1 H8_1 H -0.0125264355 1.1252146835 -0.4266356936 H 0.1201610000 0 H1_1 H -0.0118553923 1.0451037051 -0.8602363235 H 0.0677642000 0 H2_1 H -0.0193291230 0.6315553642 -0.8829919192 H 0.0677642000 0 H3_1 H -0.0029741975 0.7047004335 -0.7484133736 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_487 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.7738941666 _cell_length_b 4.0972692125 _cell_length_c 35.4726625228 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.6121686906 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6862114779 1.0486787656 -0.7713155936 S2 -0.0456008000 3 C8_0 C 0.6432236904 1.2537873633 -0.7665257642 C3 0.4517458000 2 C11_0 C 0.6650600460 0.9927059436 -0.7164600759 C3 0.0995224000 2 N0_0 N 0.6430970992 1.3773745222 -0.8028501406 N -0.5066723000 2 C9_0 C 0.6134506148 1.2782135893 -0.7234698638 C3 -0.4854364000 2 C1_0 C 0.6892632178 0.8242092945 -0.6982738900 C4 -0.1639421000 3 C10_0 C 0.6262495390 1.1262388221 -0.6953535068 C3 -0.1193350000 2 C2_0 C 0.6130678913 1.3412454811 -0.8149481431 C3 0.4659746000 2 H0_0 H 0.6686425570 1.5025568471 -0.8249322080 H 0.3325750000 0 C0_0 C 0.5762048653 1.4536687038 -0.7096360843 C2 0.5043514000 1 H1_0 H 0.6683713164 0.7379219996 -0.6657606579 H 0.0677642000 0 H2_0 H 0.7119924634 0.9884629337 -0.6963385520 H 0.0677642000 0 H3_0 H 0.7060399869 0.6118552373 -0.7176200477 H 0.0677642000 0 H8_0 H 0.6075291536 1.1247049913 -0.6606380282 H 0.1201610000 0 C3_0 C 0.6167480766 1.4913100795 -0.8531043608 C3 -0.3694294000 2 C7_0 C 0.5773999957 1.1491387151 -0.7910164713 C3 -0.1393062000 2 N2_0 N 0.5458065681 1.6041263755 -0.6990128430 N -0.4826460000 1 N1_0 N 0.6513274006 1.6891931029 -0.8803184050 N 0.6580224000 2 C4_0 C 0.5854952921 1.4557407444 -0.8649869120 C3 -0.0094750000 2 C6_0 C 0.5471843737 1.1168750071 -0.8033881972 C3 -0.1201610000 2 H7_0 H 0.5741077228 1.0209670449 -0.7626945298 H 0.1201610000 0 O0_0 O 0.6529371749 1.8140581629 -0.9132559422 O1 -0.3770620000 2 O1_0 O 0.6797998140 1.7375006289 -0.8704532778 O1 -0.3770620000 2 C5_0 C 0.5506782698 1.2736744269 -0.8402450784 C3 -0.1201610000 2 H4_0 H 0.5896870638 1.5810974821 -0.8938101011 H 0.1201610000 0 H6_0 H 0.5204621542 0.9621636842 -0.7847675246 H 0.1201610000 0 H5_0 H 0.5258989511 1.2534484544 -0.8485927938 H 0.1201610000 0 O0_1 O 0.7505442133 1.5305772335 -0.8508638984 O1 -0.3770620000 2 N1_1 N 0.7844925601 1.5528976787 -0.8838650306 N 0.6580224000 2 O1_1 O 0.8137783891 1.7196994738 -0.8843106443 O1 -0.3770620000 2 C3_1 C 0.7905909158 1.3916899059 -0.9224137576 C3 -0.3694294000 2 C2_1 C 0.8290853765 1.4019524296 -0.9613883171 C3 0.4659746000 2 C4_1 C 0.7564299589 1.2254792208 -0.9205268450 C3 -0.0094750000 2 N0_1 N 0.8626137548 1.5549823360 -0.9622193152 N -0.5066723000 2 C7_1 C 0.8301629124 1.2475327628 -0.9974593493 C3 -0.1393062000 2 C5_1 C 0.7587292690 1.0741042770 -0.9563872875 C3 -0.1201610000 2 H4_1 H 0.7281325406 1.2176811826 -0.8901892581 H 0.1201610000 0 C8_1 C 0.9029477957 1.5793460006 -0.9932640059 C3 0.4517458000 2 H0_1 H 0.8549375186 1.6592982537 -0.9326634701 H 0.3325750000 0 C6_1 C 0.7958720417 1.0887425445 -0.9950275239 C3 -0.1201610000 2 H7_1 H 0.8580770652 1.2545363677 -1.0282140321 H 0.1201610000 0 H5_1 H 0.7317083868 0.9477210443 -0.9540373667 H 0.1201610000 0 S0_1 S 0.9244875452 1.4441278731 -1.0456928391 S2 -0.0456008000 3 C9_1 C 0.9335557437 1.7245838420 -0.9858355972 C3 -0.4854364000 2 H6_1 H 0.7985531487 0.9729625435 -1.0238759284 H 0.1201610000 0 C11_1 C 0.9740016803 1.5715926881 -1.0576537748 C3 0.0995224000 2 C0_1 C 0.9243276875 1.8652121389 -0.9460215815 C2 0.5043514000 1 C10_1 C 0.9735261768 1.7158948720 -1.0226908592 C3 -0.1193350000 2 C1_1 C 1.0098388382 1.5154843811 -1.1009484481 C4 -0.1639421000 3 N2_1 N 0.9156673754 1.9852748444 -0.9127999709 N -0.4826460000 1 H8_1 H 1.0012972497 1.8114863739 -1.0231962222 H 0.1201610000 0 H1_1 H 1.0376638728 1.6227662321 -1.1020218971 H 0.0677642000 0 H2_1 H 1.0157546630 1.2539181981 -1.1082601958 H 0.0677642000 0 H3_1 H 1.0055999496 1.6281074868 -1.1267278648 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_488 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9522169165 _cell_length_b 7.2176208159 _cell_length_c 82.8780234842 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0580220140 -0.0596906421 0.2956509161 S2 -0.0456008000 3 C8_0 C 0.2178661483 -0.2749541378 0.3006609440 C3 0.4517458000 2 C11_0 C 0.1689011943 -0.0841216006 0.2754605173 C3 0.0995224000 2 N0_0 N 0.2120417686 -0.3591896661 0.3154913093 N -0.5066723000 2 C9_0 C 0.3601583972 -0.3603689072 0.2870344764 C3 -0.4854364000 2 C1_0 C 0.0852055351 0.0615856749 0.2633585349 C4 -0.1639421000 3 C10_0 C 0.3286240371 -0.2495429461 0.2728690443 C3 -0.1193350000 2 C2_0 C 0.0858772801 -0.3047747333 0.3301298517 C3 0.4659746000 2 H0_0 H 0.3184805714 -0.4904601040 0.3162069374 H 0.3325750000 0 C0_0 C 0.5192204420 -0.5346116721 0.2876094393 C2 0.5043514000 1 H1_0 H 0.2196412833 0.1919436543 0.2658188419 H 0.0677642000 0 H2_0 H -0.1858565901 0.0942142275 0.2635013978 H 0.0677642000 0 H3_0 H 0.1531104251 0.0121655682 0.2512516305 H 0.0677642000 0 H8_0 H 0.4227977574 -0.2924441581 0.2611270445 H 0.1201610000 0 C3_0 C 0.1154848281 -0.4254063412 0.3438320890 C3 -0.3694294000 2 C7_0 C -0.0758916969 -0.1326617713 0.3327349492 C3 -0.1393062000 2 N2_0 N 0.6550134644 -0.6787591143 0.2882538313 N -0.4826460000 1 N1_0 N 0.2801157088 -0.6023471520 0.3431079422 N 0.6580224000 2 C4_0 C -0.0112604294 -0.3718284141 0.3589656877 C3 -0.0094750000 2 C6_0 C -0.2022974795 -0.0835916180 0.3477227922 C3 -0.1201610000 2 H7_0 H -0.1043796273 -0.0347002783 0.3228627254 H 0.1201610000 0 O0_0 O 0.4028311790 -0.6585465508 0.3298317235 O1 -0.3770620000 2 O1_0 O 0.3033672948 -0.6978166862 0.3556297397 O1 -0.3770620000 2 C5_0 C -0.1708458945 -0.2034022176 0.3610087903 C3 -0.1201610000 2 H4_0 H 0.0231251544 -0.4669013499 0.3689878235 H 0.1201610000 0 H6_0 H -0.3297994195 0.0495473611 0.3490455251 H 0.1201610000 0 H5_0 H -0.2713826437 -0.1655367175 0.3727861246 H 0.1201610000 0 H5_1 H -0.1618673596 0.1696215385 0.3797310910 H 0.1201610000 0 C5_1 C -0.2673877983 0.2060809623 0.3914437790 C3 -0.1201610000 2 C4_1 C -0.4257701344 0.3748184353 0.3935147896 C3 -0.0094750000 2 C6_1 C -0.2434072232 0.0842512255 0.4046251399 C3 -0.1201610000 2 C3_1 C -0.5587103438 0.4266326065 0.4085732027 C3 -0.3694294000 2 H4_1 H -0.4541405024 0.4715870507 0.3835730605 H 0.1201610000 0 C7_1 C -0.3762887737 0.1315217475 0.4195300396 C3 -0.1393062000 2 H6_1 H -0.1165555813 -0.0490542667 0.4032918924 H 0.1201610000 0 N1_1 N -0.7220558108 0.6039062045 0.4093192361 N 0.6580224000 2 C2_1 C -0.5371720876 0.3038198081 0.4221609361 C3 0.4659746000 2 H7_1 H -0.3533510096 0.0320324609 0.4293189212 H 0.1201610000 0 O0_1 O -0.8470162551 0.6594333048 0.4225630561 O1 -0.3770620000 2 O1_1 O -0.7420210771 0.7002842823 0.3968370869 O1 -0.3770620000 2 N0_1 N -0.6698824741 0.3564617569 0.4367259040 N -0.5066723000 2 C8_1 C -0.6875878404 0.2690333610 0.4513869259 C3 0.4517458000 2 H0_1 H -0.7727772882 0.4886186603 0.4360819369 H 0.3325750000 0 S0_1 S -0.5349902460 0.0519160898 0.4562788439 S2 -0.0456008000 3 C9_1 C -0.8390089698 0.3520335445 0.4649066136 C3 -0.4854364000 2 C11_1 C -0.6615848985 0.0719589130 0.4762911479 C3 0.0995224000 2 C0_1 C -1.0013851885 0.5252631381 0.4641415121 C2 0.5043514000 1 C10_1 C -0.8197256786 0.2378593426 0.4789346565 C3 -0.1193350000 2 C1_1 C -0.5930933907 -0.0787997001 0.4881286023 C4 -0.1639421000 3 N2_1 N -1.1411604665 0.6680606381 0.4631951235 N -0.4826460000 1 H8_1 H -0.9241543481 0.2776977057 0.4905698248 H 0.1201610000 0 H1_1 H -0.7164319763 -0.0463608405 0.4996595556 H 0.0677642000 0 H2_1 H -0.3206824703 -0.0960348576 0.4902846010 H 0.0677642000 0 H3_1 H -0.6892779934 -0.2124448047 0.4838145249 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_489 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.2179403057 _cell_length_b 3.9749413214 _cell_length_c 46.3352200104 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.7765099935 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2777336077 0.2737141421 -0.9623490087 S2 -0.0456008000 3 C8_0 C 0.2275806417 0.0952012461 -0.9425063276 C3 0.4517458000 2 C11_0 C 0.3224538734 0.2687019223 -0.9336274841 C3 0.0995224000 2 N0_0 N 0.1811971409 0.0070164757 -0.9567928174 N -0.5066723000 2 C9_0 C 0.2448124860 0.0397474985 -0.9140977834 C3 -0.4854364000 2 C1_0 C 0.3782379388 0.3841500531 -0.9370073087 C4 -0.1639421000 3 C10_0 C 0.2987763077 0.1421396245 -0.9095132530 C3 -0.1193350000 2 C2_0 C 0.1296519695 0.0441412870 -0.9483235908 C3 0.4659746000 2 H0_0 H 0.1835308673 -0.0986526072 -0.9770788599 H 0.3325750000 0 C0_0 C 0.2146262042 -0.1250842396 -0.8929496409 C2 0.5043514000 1 H1_0 H 0.3802133939 0.6505321526 -0.9431505399 H 0.0677642000 0 H2_0 H 0.3984730600 0.2387224819 -0.9538067094 H 0.0677642000 0 H3_0 H 0.3997752777 0.3490477932 -0.9165103020 H 0.0677642000 0 H8_0 H 0.3198065535 0.1151577542 -0.8889928591 H 0.1201610000 0 C3_0 C 0.0868181204 -0.0840823962 -0.9657506736 C3 -0.3694294000 2 C7_0 C 0.1161945914 0.2141508832 -0.9227206323 C3 -0.1393062000 2 N2_0 N 0.1898059184 -0.2660180173 -0.8755076648 N -0.4826460000 1 N1_0 N 0.0955008831 -0.2596175801 -0.9922521122 N 0.6580224000 2 C4_0 C 0.0338279146 -0.0451226475 -0.9572397287 C3 -0.0094750000 2 C6_0 C 0.0638272361 0.2495033776 -0.9148062042 C3 -0.1201610000 2 H7_0 H 0.1474114599 0.3239528948 -0.9093152976 H 0.1201610000 0 O0_0 O 0.1426704281 -0.2979630609 -1.0011267050 O1 -0.3770620000 2 O1_0 O 0.0570433384 -0.3740924577 -1.0061949212 O1 -0.3770620000 2 C5_0 C 0.0221289703 0.1195440101 -0.9318750884 C3 -0.1201610000 2 H4_0 H 0.0028976304 -0.1487748254 -0.9711872992 H 0.1201610000 0 H6_0 H 0.0548179455 0.3849402988 -0.8950340597 H 0.1201610000 0 H5_0 H -0.0187364466 0.1525431653 -0.9252019377 H 0.1201610000 0 H6_1 H 0.3118029359 0.6654568426 -0.8596391681 H 0.1201610000 0 C6_1 C 0.3193275022 0.5264268742 -0.8397451295 C3 -0.1201610000 2 C5_1 C 0.2764540650 0.4105074090 -0.8234308584 C3 -0.1201610000 2 C7_1 C 0.3712640615 0.4721785477 -0.8309997679 C3 -0.1393062000 2 C4_1 C 0.2867078306 0.2418520726 -0.7979106598 C3 -0.0094750000 2 H5_1 H 0.2359181332 0.4563668799 -0.8307964518 H 0.1201610000 0 C2_1 C 0.3831857307 0.2964378150 -0.8052738671 C3 0.4659746000 2 H7_1 H 0.4033692658 0.5712811893 -0.8439067597 H 0.1201610000 0 C3_1 C 0.3392207908 0.1834306764 -0.7886104872 C3 -0.3694294000 2 H4_1 H 0.2549337447 0.1525412131 -0.7842714040 H 0.1201610000 0 N0_1 N 0.4343700370 0.2404579043 -0.7960343589 N -0.5066723000 2 N1_1 N 0.3459900919 0.0037986427 -0.7619600741 N 0.6580224000 2 C8_1 C 0.4814250328 0.3197987388 -0.8093945143 C3 0.4517458000 2 H0_1 H 0.4357644520 0.1341923865 -0.7757206870 H 0.3325750000 0 O0_1 O 0.3063371757 -0.0967750306 -0.7488797907 O1 -0.3770620000 2 O1_1 O 0.3926236196 -0.0514215856 -0.7522585167 O1 -0.3770620000 2 S0_1 S 0.5321266439 0.4889877063 -0.7885634872 S2 -0.0456008000 3 C9_1 C 0.4985020606 0.2660669155 -0.8376013318 C3 -0.4854364000 2 C11_1 C 0.5769339064 0.4799168212 -0.8166443375 C3 0.0995224000 2 C0_1 C 0.4678651297 0.1099664905 -0.8595014136 C2 0.5043514000 1 C10_1 C 0.5528803639 0.3602944387 -0.8412604838 C3 -0.1193350000 2 C1_1 C 0.6331020522 0.5884366821 -0.8125233599 C4 -0.1639421000 3 N2_1 N 0.4428392430 -0.0239177557 -0.8776293163 N -0.4826460000 1 H8_1 H 0.5739231316 0.3323542994 -0.8614745095 H 0.1201610000 0 H1_1 H 0.6359694178 0.8567125356 -0.8071344816 H 0.0677642000 0 H2_1 H 0.6547551014 0.5412447685 -0.8324944531 H 0.0677642000 0 H3_1 H 0.6527418482 0.4510448833 -0.7947802174 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_490 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9674367178 _cell_length_b 14.0230228419 _cell_length_c 22.2029556715 _cell_angle_alpha 102.3098083123 _cell_angle_beta 91.6435484608 _cell_angle_gamma 93.4713225088 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3799475591 0.7730046791 0.8573586588 S2 -0.0456008000 3 C8_0 C 0.4516486631 0.8906166251 0.8465376457 C3 0.4517458000 2 C11_0 C 0.5692372712 0.8012775280 0.9309299966 C3 0.0995224000 2 N0_0 N 0.3750206343 0.9228039025 0.7939098223 N -0.5066723000 2 C9_0 C 0.6199096527 0.9499444321 0.8991441247 C3 -0.4854364000 2 C1_0 C 0.5924508011 0.7242934832 0.9677119253 C4 -0.1639421000 3 C10_0 C 0.6833263881 0.8976198384 0.9465500901 C3 -0.1193350000 2 C2_0 C 0.2082966060 0.8757484143 0.7396384283 C3 0.4659746000 2 H0_0 H 0.4778062723 0.9912777152 0.7908984413 H 0.3325750000 0 C0_0 C 0.7275660202 1.0487794717 0.9034303341 C2 0.5043514000 1 H1_0 H 0.7079632868 0.6597706675 0.9413875586 H 0.0677642000 0 H2_0 H 0.3418007841 0.6998973408 0.9809061074 H 0.0677642000 0 H3_0 H 0.7468171448 0.7541321943 1.0101151728 H 0.0677642000 0 H8_0 H 0.8111547985 0.9305896293 0.9906777629 H 0.1201610000 0 C3_0 C 0.2085527659 0.9201710619 0.6871306358 C3 -0.3694294000 2 C7_0 C 0.0318696932 0.7830395671 0.7319253138 C3 -0.1393062000 2 N2_0 N 0.8235926889 1.1307201990 0.9075072755 N -0.4826460000 1 N1_0 N 0.3943816641 1.0109364787 0.6868556999 N 0.6580224000 2 C4_0 C 0.0380519199 0.8727633698 0.6313370811 C3 -0.0094750000 2 C6_0 C -0.1301455021 0.7372363992 0.6763754903 C3 -0.1201610000 2 H7_0 H 0.0151038284 0.7458727221 0.7701136887 H 0.1201610000 0 O0_0 O 0.5415539493 1.0596292190 0.7364340025 O1 -0.3770620000 2 O1_0 O 0.4137576953 1.0396136636 0.6375326247 O1 -0.3770620000 2 C5_0 C -0.1283665130 0.7818116975 0.6254784941 C3 -0.1201610000 2 H4_0 H 0.0445880817 0.9106766086 0.5934680290 H 0.1201610000 0 H6_0 H -0.2631716983 0.6659762805 0.6726499268 H 0.1201610000 0 H5_0 H -0.2571481154 0.7441499828 0.5822561838 H 0.1201610000 0 O1_1 O 0.8576869852 0.5834515537 0.8283541460 O1 -0.3770620000 2 N1_1 N 0.6521991458 0.5338171237 0.7884726748 N 0.6580224000 2 O0_1 O 0.5736927279 0.5627864534 0.7398696184 O1 -0.3770620000 2 C3_1 C 0.5061676545 0.4424546923 0.7974270130 C3 -0.3694294000 2 C2_1 C 0.2977905287 0.3764818844 0.7507249414 C3 0.4659746000 2 C4_1 C 0.5872996334 0.4177527788 0.8540185993 C3 -0.0094750000 2 N0_1 N 0.2158053485 0.4025738675 0.6962818899 N -0.5066723000 2 C7_1 C 0.1867718967 0.2861398562 0.7645050864 C3 -0.1393062000 2 C5_1 C 0.4711472130 0.3291774223 0.8658499313 C3 -0.1201610000 2 H4_1 H 0.7498653026 0.4701020720 0.8871957258 H 0.1201610000 0 C8_1 C 0.0498119921 0.3510472245 0.6431297705 C3 0.4517458000 2 H0_1 H 0.3177283754 0.4722621976 0.6957330515 H 0.3325750000 0 C6_1 C 0.2707317671 0.2633137408 0.8203872806 C3 -0.1201610000 2 H7_1 H 0.0261145158 0.2330187419 0.7315402919 H 0.1201610000 0 H5_1 H 0.5399206574 0.3091166171 0.9090399001 H 0.1201610000 0 S0_1 S -0.1359276570 0.2336574134 0.6312396636 S2 -0.0456008000 3 C9_1 C 0.0112956818 0.3883548821 0.5896116569 C3 -0.4854364000 2 H6_1 H 0.1753776437 0.1935198528 0.8294498585 H 0.1201610000 0 C11_1 C -0.2595569851 0.2325974905 0.5553971280 C3 0.0995224000 2 C0_1 C 0.1494902602 0.4817026048 0.5853494136 C2 0.5043514000 1 C10_1 C -0.1647266997 0.3196962197 0.5401391735 C3 -0.1193350000 2 C1_1 C -0.4377404487 0.1423779810 0.5169210867 C4 -0.1639421000 3 N2_1 N 0.2716375712 0.5588453223 0.5828005750 N -0.4826460000 1 H8_1 H -0.2170008864 0.3364774941 0.4951968533 H 0.1201610000 0 H1_1 H -0.6655312670 0.1197886343 0.5386754334 H 0.0677642000 0 H2_1 H -0.2761313730 0.0801501388 0.5097897461 H 0.0677642000 0 H3_1 H -0.5103289896 0.1551573450 0.4714819280 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_491 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9444595659 _cell_length_b 7.2771921085 _cell_length_c 82.4771386914 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.3917835648 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5660924385 0.9790814468 -0.0807091375 S2 -0.0456008000 3 C8_0 C -0.7178011987 1.1950376094 -0.0755685500 C3 0.4517458000 2 C11_0 C -0.6804308626 1.0006071488 -0.1007164342 C3 0.0995224000 2 N0_0 N -0.7039229304 1.2808324660 -0.0608181833 N -0.5066723000 2 C9_0 C -0.8603320065 1.2788188520 -0.0890095592 C3 -0.4854364000 2 C1_0 C -0.6072610368 0.8506885742 -0.1126752890 C4 -0.1639421000 3 C10_0 C -0.8342103172 1.1661562561 -0.1031844341 C3 -0.1193350000 2 C2_0 C -0.5767134931 1.2264049401 -0.0464011658 C3 0.4659746000 2 H0_0 H -0.8014591336 1.4131930656 -0.0599851284 H 0.3325750000 0 C0_0 C -1.0207438637 1.4514737672 -0.0881616843 C2 0.5043514000 1 H1_0 H -0.7221981752 0.8835653603 -0.1242005919 H 0.0677642000 0 H2_0 H -0.7098295020 0.7188545493 -0.1082579389 H 0.0677642000 0 H3_0 H -0.3331246065 0.8317169774 -0.1150186913 H 0.0677642000 0 H8_0 H -0.9309859770 1.2069854207 -0.1147864410 H 0.1201610000 0 C3_0 C -0.5931107612 1.3483512531 -0.0326997324 C3 -0.3694294000 2 C7_0 C -0.4263412107 1.0525664028 -0.0440711189 C3 -0.1393062000 2 N2_0 N -1.1599315432 1.5936713670 -0.0872795570 N -0.4826460000 1 N1_0 N -0.7518045679 1.5257398527 -0.0330734402 N 0.6580224000 2 C4_0 C -0.4599027383 1.2952592854 -0.0179024064 C3 -0.0094750000 2 C6_0 C -0.2955606483 1.0032616104 -0.0293923392 C3 -0.1201610000 2 H7_0 H -0.4115129979 0.9531051540 -0.0539079950 H 0.1201610000 0 O0_0 O -0.8739157687 1.5822256155 -0.0461455626 O1 -0.3770620000 2 O1_0 O -0.7714192034 1.6208990626 -0.0204816454 O1 -0.3770620000 2 C5_0 C -0.3103115910 1.1253634240 -0.0161933109 C3 -0.1201610000 2 H4_0 H -0.4772264550 1.3907396474 -0.0077945005 H 0.1201610000 0 H6_0 H -0.1783098771 0.8684871826 -0.0282459959 H 0.1201610000 0 H5_0 H -0.2078578336 1.0879669983 -0.0046250210 H 0.1201610000 0 H8_1 H -0.4108587847 1.1504624481 -0.1338844769 H 0.1201610000 0 C10_1 C -0.2967960199 1.1908620903 -0.1456002922 C3 -0.1193350000 2 C9_1 C -0.3029440102 1.0781077648 -0.1597437302 C3 -0.4854364000 2 C11_1 C -0.1380706405 1.3560553624 -0.1482408074 C3 0.0995224000 2 C0_1 C -0.4626783454 0.9056015047 -0.1604664304 C2 0.5043514000 1 C8_1 C -0.1409071917 1.1615971813 -0.1733585474 C3 0.4517458000 2 S0_1 S 0.0057804013 1.3771402335 -0.1683909563 S2 -0.0456008000 3 C1_1 C -0.0818358015 1.5057206941 -0.1363291247 C4 -0.1639421000 3 N2_1 N -0.5999268806 0.7633080558 -0.1613242587 N -0.4826460000 1 N0_1 N -0.1110864167 1.0760303869 -0.1881584709 N -0.5066723000 2 H1_1 H -0.1755853551 1.6379369385 -0.1406779369 H 0.0677642000 0 H2_1 H -0.2157552473 1.4732994299 -0.1247175553 H 0.0677642000 0 H3_1 H 0.1889577868 1.5236374223 -0.1341827238 H 0.0677642000 0 C2_1 C 0.0316125881 1.1299998499 -0.2028479407 C3 0.4659746000 2 H0_1 H -0.2135424075 0.9449164496 -0.1888625524 H 0.3325750000 0 C3_1 C 0.0222223881 1.0091224456 -0.2165857001 C3 -0.3694294000 2 C7_1 C 0.1920298503 1.3018947060 -0.2054343580 C3 -0.1393062000 2 N1_1 N -0.1344631204 0.8310877291 -0.2157486548 N 0.6580224000 2 C4_1 C 0.1618005357 1.0635132948 -0.2318299964 C3 -0.0094750000 2 C6_1 C 0.3319521181 1.3516979773 -0.2204994683 C3 -0.1201610000 2 H7_1 H 0.2077410380 1.3991980966 -0.1954949541 H 0.1201610000 0 O0_1 O -0.2766900175 0.7768664573 -0.2024910494 O1 -0.3770620000 2 O1_1 O -0.1307657824 0.7326402208 -0.2281482933 O1 -0.3770620000 2 C5_1 C 0.3162338156 1.2327285784 -0.2338606676 C3 -0.1201610000 2 H4_1 H 0.1409683609 0.9688685536 -0.2419396541 H 0.1201610000 0 H6_1 H 0.4565898547 1.4849221253 -0.2218412750 H 0.1201610000 0 H5_1 H 0.4213339478 1.2723904612 -0.2457760073 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_492 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.6229264358 _cell_length_b 3.8522291397 _cell_length_c 15.2722131259 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.8229345262 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6624661416 0.6959006500 -0.3383492594 S2 -0.0456008000 3 C8_0 C -0.6527585799 0.8073143528 -0.2269243731 C3 0.4517458000 2 C11_0 C -0.7036533790 0.8378217138 -0.3486866913 C3 0.0995224000 2 N0_0 N -0.6230386084 0.7555202941 -0.1690246132 N -0.5066723000 2 C9_0 C -0.6807047525 0.9569712485 -0.1995793356 C3 -0.4854364000 2 C1_0 C -0.7274211064 0.8113053364 -0.4354864272 C4 -0.1639421000 3 C10_0 C -0.7093574951 0.9692780600 -0.2696782399 C3 -0.1193350000 2 C2_0 C -0.5933407200 0.6095595875 -0.1801007548 C3 0.4659746000 2 H0_0 H -0.6223344926 0.8245553995 -0.1029768516 H 0.3325750000 0 C0_0 C -0.6796829536 1.0829441104 -0.1126306054 C2 0.5043514000 1 H1_0 H -0.7318375226 0.5404335824 -0.4569581522 H 0.0677642000 0 H2_0 H -0.7175210840 0.9466736703 -0.4883124463 H 0.0677642000 0 H3_0 H -0.7515645456 0.9271647700 -0.4292798731 H 0.0677642000 0 H8_0 H -0.7334152792 1.0727945170 -0.2609134080 H 0.1201610000 0 C3_0 C -0.5668662047 0.5605833402 -0.1043807870 C3 -0.3694294000 2 C7_0 C -0.5869131806 0.5018228495 -0.2637399470 C3 -0.1393062000 2 N2_0 N -0.6781730820 1.1912841863 -0.0402708701 N -0.4826460000 1 N1_0 N -0.5692086427 0.6758919022 -0.0163642679 N 0.6580224000 2 C4_0 C -0.5366087261 0.4022228708 -0.1141746928 C3 -0.0094750000 2 C6_0 C -0.5568110581 0.3481685206 -0.2718621203 C3 -0.1201610000 2 H7_0 H -0.6054068862 0.5446157379 -0.3241438020 H 0.1201610000 0 O0_0 O -0.5954352096 0.8311051235 -0.0037877730 O1 -0.3770620000 2 O1_0 O -0.5451710453 0.6257367698 0.0462139215 O1 -0.3770620000 2 C5_0 C -0.5314706208 0.2951178849 -0.1967838531 C3 -0.1201610000 2 H4_0 H -0.5172540825 0.3679710062 -0.0552577264 H 0.1201610000 0 H6_0 H -0.5530527035 0.2690503842 -0.3377974524 H 0.1201610000 0 H5_0 H -0.5078850898 0.1723924735 -0.2029450203 H 0.1201610000 0 H8_1 H -0.7708755637 0.4483757476 -0.3292867889 H 0.1201610000 0 C10_1 C -0.7943359366 0.5551569199 -0.3168940900 C3 -0.1193350000 2 C9_1 C -0.8240020714 0.5734137804 -0.3840911797 C3 -0.4854364000 2 C11_1 C -0.7986032816 0.6766504167 -0.2356127514 C3 0.0995224000 2 C0_1 C -0.8256508384 0.4499834761 -0.4716608554 C2 0.5043514000 1 C8_1 C -0.8510839504 0.7172168872 -0.3519090174 C3 0.4517458000 2 S0_1 S -0.8393213402 0.8210111249 -0.2400841125 S2 -0.0456008000 3 C1_1 C -0.7741278847 0.6797932403 -0.1496346645 C4 -0.1639421000 3 N2_1 N -0.8262088578 0.3372931624 -0.5431841166 N -0.4826460000 1 N0_1 N -0.8817069940 0.7946795372 -0.4038667586 N -0.5066723000 2 H1_1 H -0.7690344428 0.9439654753 -0.1235329174 H 0.0677642000 0 H2_1 H -0.7838662220 0.5314320606 -0.0985369016 H 0.0677642000 0 H3_1 H -0.7503281911 0.5646445512 -0.1590721898 H 0.0677642000 0 C2_1 C -0.9111932492 0.8762287105 -0.3764027957 C3 0.4659746000 2 H0_1 H -0.8829267744 0.8352089672 -0.4712114574 H 0.3325750000 0 C3_1 C -0.9381879481 1.0442297911 -0.4348240988 C3 -0.3694294000 2 C7_1 C -0.9163436369 0.7985584554 -0.2896873019 C3 -0.1393062000 2 N1_1 N -0.9361800621 1.1384797156 -0.5246395943 N 0.6580224000 2 C4_1 C -0.9679234154 1.1312848761 -0.4054945345 C3 -0.0094750000 2 C6_1 C -0.9458018666 0.8861662885 -0.2620129369 C3 -0.1201610000 2 H7_1 H -0.8973669525 0.6556034245 -0.2439689668 H 0.1201610000 0 O0_1 O -0.9586044861 1.3251375754 -0.5678788792 O1 -0.3770620000 2 O1_1 O -0.9118146753 1.0301547391 -0.5577935253 O1 -0.3770620000 2 C5_1 C -0.9718125609 1.0547721873 -0.3197726588 C3 -0.1201610000 2 H4_1 H -0.9875698549 1.2621255749 -0.4518814348 H 0.1201610000 0 H6_1 H -0.9483114732 0.8218568876 -0.1941825763 H 0.1201610000 0 H5_1 H -0.9950052826 1.1220020779 -0.2980492181 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_493 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 82.0166823234 _cell_length_b 3.9033811268 _cell_length_c 15.0639883776 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.6703203047 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2961983787 -0.0569560916 -0.0726347919 S2 -0.0456008000 3 C8_0 C -0.3012473791 0.0661611581 0.0375677680 C3 0.4517458000 2 C11_0 C -0.2761651379 0.0936650128 -0.0767318798 C3 0.0995224000 2 N0_0 N -0.3158128551 0.0128185331 0.0913076164 N -0.5066723000 2 C9_0 C -0.2877808619 0.2267045713 0.0691130729 C3 -0.4854364000 2 C1_0 C -0.2642986864 0.0546788351 -0.1597314545 C4 -0.1639421000 3 C10_0 C -0.2736823605 0.2395063209 0.0030516925 C3 -0.1193350000 2 C2_0 C -0.3302531810 -0.1374292208 0.0754415057 C3 0.4659746000 2 H0_0 H -0.3162609978 0.0859741567 0.1578294592 H 0.3325750000 0 C0_0 C -0.2884642341 0.3585117275 0.1564462404 C2 0.5043514000 1 H1_0 H -0.2619469676 -0.2162632667 -0.1764032374 H 0.0677642000 0 H2_0 H -0.2525603709 0.1760089042 -0.1503618163 H 0.0677642000 0 H3_0 H -0.2690404071 0.1742823714 -0.2173108151 H 0.0677642000 0 H8_0 H -0.2622253456 0.3612848629 0.0147629683 H 0.1201610000 0 C3_0 C -0.3432727159 -0.1845058982 0.1477164686 C3 -0.3694294000 2 C7_0 C -0.3332627762 -0.2505434032 -0.0100740216 C3 -0.1393062000 2 N2_0 N -0.2893158545 0.4692446347 0.2292169328 N -0.4826460000 1 N1_0 N -0.3422978401 -0.0629096688 0.2367828591 N 0.6580224000 2 C4_0 C -0.3579948050 -0.3465966075 0.1331265881 C3 -0.0094750000 2 C6_0 C -0.3479023159 -0.4076671466 -0.0230044469 C3 -0.1201610000 2 H7_0 H -0.3241954306 -0.2087118331 -0.0682784457 H 0.1201610000 0 O0_0 O -0.3294708370 0.0925700037 0.2537434720 O1 -0.3770620000 2 O1_0 O -0.3542000260 -0.1080579688 0.2959754826 O1 -0.3770620000 2 C5_0 C -0.3603600310 -0.4594634707 0.0488817285 C3 -0.1201610000 2 H4_0 H -0.3675141318 -0.3794059850 0.1896018482 H 0.1201610000 0 H6_0 H -0.3496587821 -0.4904195886 -0.0902211133 H 0.1201610000 0 H5_0 H -0.3718247627 -0.5854560981 0.0389094112 H 0.1201610000 0 H5_1 H -0.3803913780 -0.0841814557 -0.0533654246 H 0.1201610000 0 C5_1 C -0.3918875000 0.0407913182 -0.0632083020 C3 -0.1201610000 2 C4_1 C -0.3942730148 0.1547586301 -0.1473276852 C3 -0.0094750000 2 C6_1 C -0.4043680960 0.0902443330 0.0086998412 C3 -0.1201610000 2 C3_1 C -0.4090374922 0.3153394138 -0.1617961063 C3 -0.3694294000 2 H4_1 H -0.3847382865 0.1238858815 -0.2038045299 H 0.1201610000 0 C7_1 C -0.4190484458 0.2459200773 -0.0041133202 C3 -0.1393062000 2 H6_1 H -0.4026013121 0.0067465170 0.0758431923 H 0.1201610000 0 N1_1 N -0.4100366199 0.4379268408 -0.2507657100 N 0.6580224000 2 C2_1 C -0.4220843023 0.3596928281 -0.0895273732 C3 0.4659746000 2 H7_1 H -0.4281403956 0.2857428177 0.0540864784 H 0.1201610000 0 O0_1 O -0.3980939571 0.3958835085 -0.3099098780 O1 -0.3770620000 2 O1_1 O -0.4229321182 0.5910721889 -0.2676729086 O1 -0.3770620000 2 N0_1 N -0.4365864592 0.5074077124 -0.1053631942 N -0.5066723000 2 C8_1 C -0.4512102498 0.5560971384 -0.0518219906 C3 0.4517458000 2 H0_1 H -0.4361683692 0.5802946988 -0.1718839193 H 0.3325750000 0 S0_1 S -0.4561138542 0.4381904028 0.0588893630 S2 -0.0456008000 3 C9_1 C -0.4648454384 0.7077672588 -0.0839149379 C3 -0.4854364000 2 C11_1 C -0.4762908466 0.5798025124 0.0625415811 C3 0.0995224000 2 C0_1 C -0.4642043091 0.8406213483 -0.1711090479 C2 0.5043514000 1 C10_1 C -0.4789709894 0.7159949215 -0.0180043768 C3 -0.1193350000 2 C1_1 C -0.4880363459 0.5495729231 0.1461858122 C4 -0.1639421000 3 N2_1 N -0.4633500503 0.9552493624 -0.2434699491 N -0.4826460000 1 H8_1 H -0.4907226486 0.8209899800 -0.0307873420 H 0.1201610000 0 H1_1 H -0.4834422804 0.6877763119 0.2014640643 H 0.0677642000 0 H2_1 H -0.4899203851 0.2817435164 0.1674812454 H 0.0677642000 0 H3_1 H -0.4999742032 0.6575283919 0.1351914462 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_494 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.9671300046 _cell_length_b 7.2311099014 _cell_length_c 41.0865069243 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.2152611551 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2365119514 0.4807616298 -0.1285271526 S2 -0.0456008000 3 C8_0 C -0.3931997393 0.2638088462 -0.1386541482 C3 0.4517458000 2 C11_0 C -0.3398660364 0.4610007994 -0.0882977869 C3 0.0995224000 2 N0_0 N -0.3890773752 0.1760985099 -0.1681721712 N -0.5066723000 2 C9_0 C -0.5293415561 0.1812248868 -0.1115890396 C3 -0.4854364000 2 C1_0 C -0.2578601143 0.6118652714 -0.0643170066 C4 -0.1639421000 3 C10_0 C -0.4940747483 0.2953447974 -0.0831994049 C3 -0.1193350000 2 C2_0 C -0.2679389967 0.2281131300 -0.1971945200 C3 0.4659746000 2 H0_0 H -0.4902628831 0.0436632231 -0.1696752894 H 0.3325750000 0 C0_0 C -0.6921142002 0.0082576220 -0.1132634315 C2 0.5043514000 1 H1_0 H -0.3586389375 0.7451053880 -0.0733093563 H 0.0677642000 0 H2_0 H 0.0163597816 0.6289908519 -0.0594695131 H 0.0677642000 0 H3_0 H -0.3676472299 0.5800476432 -0.0411987847 H 0.0677642000 0 H8_0 H -0.5847657901 0.2555827413 -0.0598556631 H 0.1201610000 0 C3_0 C -0.2978885937 0.1047454053 -0.2246375271 C3 -0.3694294000 2 C7_0 C -0.1117469144 0.4007210321 -0.2020302428 C3 -0.1393062000 2 N2_0 N -0.8330164822 -0.1342287723 -0.1151649551 N -0.4826460000 1 N1_0 N -0.4652209841 -0.0709269082 -0.2237290364 N 0.6580224000 2 C4_0 C -0.1696451176 0.1545113445 -0.2544012126 C3 -0.0094750000 2 C6_0 C 0.0159254313 0.4462389484 -0.2314701796 C3 -0.1201610000 2 H7_0 H -0.0876585987 0.5016052865 -0.1823816033 H 0.1201610000 0 O0_0 O -0.5017378785 -0.1656441702 -0.2490949745 O1 -0.3770620000 2 O1_0 O -0.5771982085 -0.1263314253 -0.1972792392 O1 -0.3770620000 2 C5_0 C -0.0092795499 0.3221139942 -0.2578362202 C3 -0.1201610000 2 H4_0 H -0.2013632182 0.0572588808 -0.2745445817 H 0.1201610000 0 H6_0 H 0.1400120876 0.5796306692 -0.2338394419 H 0.1201610000 0 H5_0 H 0.0975282960 0.3553980729 -0.2807833926 H 0.1201610000 0 H8_1 H -0.0553037732 0.3113725086 -0.0216476307 H 0.1201610000 0 C10_1 C 0.0691008041 0.2720114352 0.0017988042 C3 -0.1193350000 2 C9_1 C 0.0739933649 0.3863569651 0.0301400745 C3 -0.4854364000 2 C11_1 C 0.2314051926 0.1065863738 0.0070754216 C3 0.0995224000 2 C0_1 C -0.0869026088 0.5591988589 0.0316874302 C2 0.5043514000 1 C8_1 C 0.2491747702 0.3041466980 0.0573638834 C3 0.4517458000 2 S0_1 S 0.3926584823 0.0873136737 0.0474286125 S2 -0.0456008000 3 C1_1 C 0.2794077027 -0.0443043482 -0.0168372701 C4 -0.1639421000 3 N2_1 N -0.2250149255 0.7016814352 0.0335512353 N -0.4826460000 1 N0_1 N 0.2939684271 0.3920985495 0.0868868755 N -0.5066723000 2 H1_1 H 0.1920834651 -0.1776155712 -0.0079004787 H 0.0677642000 0 H2_1 H 0.5468431461 -0.0611608913 -0.0214780519 H 0.0677642000 0 H3_1 H 0.1360114579 -0.0126676453 -0.0400498519 H 0.0677642000 0 C2_1 C 0.4542173358 0.3404090989 0.1161492666 C3 0.4659746000 2 H0_1 H 0.1938328758 0.5243345935 0.0882126570 H 0.3325750000 0 C3_1 C 0.4600983528 0.4639990251 0.1435250436 C3 -0.3694294000 2 C7_1 C 0.6185899909 0.1683076317 0.1213365473 C3 -0.1393062000 2 N1_1 N 0.2955571650 0.6407769407 0.1421682436 N 0.6580224000 2 C4_1 C 0.6243948311 0.4137265178 0.1736933737 C3 -0.0094750000 2 C6_1 C 0.7829696037 0.1226279190 0.1511723435 C3 -0.1201610000 2 H7_1 H 0.6195738522 0.0677938260 0.1016654589 H 0.1201610000 0 O0_1 O 0.1452643937 0.6954096346 0.1155818250 O1 -0.3770620000 2 O1_1 O 0.3000737408 0.7378271749 0.1673222683 O1 -0.3770620000 2 C5_1 C 0.7881776719 0.2459638447 0.1776222068 C3 -0.1201610000 2 H4_1 H 0.6191355136 0.5116793243 0.1937008909 H 0.1201610000 0 H6_1 H 0.9114402962 -0.0104459117 0.1537794996 H 0.1201610000 0 H5_1 H 0.9191206325 0.2110675447 0.2010284344 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_495 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.2047078635 _cell_length_b 12.0200959246 _cell_length_c 22.8563520357 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.8502575031 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5252693845 0.9637859506 -0.5803583158 S2 -0.0456008000 3 C8_0 C -0.3029765277 1.0688315814 -0.6132590630 C3 0.4517458000 2 C11_0 C -0.4814045011 0.8762882113 -0.6405214209 C3 0.0995224000 2 N0_0 N -0.2295432934 1.1609259842 -0.5804021078 N -0.5066723000 2 C9_0 C -0.2033623784 1.0375918612 -0.6699871617 C3 -0.4854364000 2 C1_0 C -0.6163162825 0.7616822950 -0.6390399520 C4 -0.1639421000 3 C10_0 C -0.3086051614 0.9279694267 -0.6846694780 C3 -0.1193350000 2 C2_0 C -0.1710050860 1.2678171177 -0.5994869859 C3 0.4659746000 2 H0_0 H -0.1667034702 1.1495638554 -0.5376425886 H 0.3325750000 0 C0_0 C -0.0020723486 1.1021463582 -0.7071498374 C2 0.5043514000 1 H1_0 H -0.8753079659 0.7631793146 -0.6307198964 H 0.0677642000 0 H2_0 H -0.5130788040 0.7119836894 -0.6040311345 H 0.0677642000 0 H3_0 H -0.5633020931 0.7209998994 -0.6812199297 H 0.0677642000 0 H8_0 H -0.2455840619 0.8872612648 -0.7260380547 H 0.1201610000 0 C3_0 C 0.0111888782 1.3431308206 -0.5657373925 C3 -0.3694294000 2 C7_0 C -0.2926583022 1.3083668659 -0.6520427503 C3 -0.1393062000 2 N2_0 N 0.1667175944 1.1551940336 -0.7380640191 N -0.4826460000 1 N1_0 N 0.1499649333 1.3100070785 -0.5120750756 N 0.6580224000 2 C4_0 C 0.0687164812 1.4526247525 -0.5848258354 C3 -0.0094750000 2 C6_0 C -0.2361636559 1.4168272940 -0.6697992823 C3 -0.1201610000 2 H7_0 H -0.4400289870 1.2539903193 -0.6778802650 H 0.1201610000 0 O0_0 O 0.0621640319 1.2195047857 -0.4879280745 O1 -0.3770620000 2 O1_0 O 0.3546869775 1.3705447279 -0.4902656354 O1 -0.3770620000 2 C5_0 C -0.0543984560 1.4897669121 -0.6364899542 C3 -0.1201610000 2 H4_0 H 0.2134817033 1.5058209901 -0.5580038786 H 0.1201610000 0 H6_0 H -0.3386823460 1.4466251406 -0.7099889608 H 0.1201610000 0 H5_0 H -0.0133742938 1.5747321104 -0.6512661782 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_496 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.6437531836 _cell_length_b 3.8900660591 _cell_length_c 15.1587806975 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.6131688624 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8156392094 0.7942937436 -0.0641799075 S2 -0.0456008000 3 C8_0 C -0.7949545267 0.6727170334 0.0465551627 C3 0.4517458000 2 C11_0 C -0.8957515400 0.6454354353 -0.0715954510 C3 0.0995224000 2 N0_0 N -0.7364075780 0.7262819075 0.1023905694 N -0.5066723000 2 C9_0 C -0.8487328498 0.5149812346 0.0758747406 C3 -0.4854364000 2 C1_0 C -0.9434253172 0.6831375343 -0.1565164295 C4 -0.1639421000 3 C10_0 C -0.9054338273 0.5025493432 0.0076604446 C3 -0.1193350000 2 C2_0 C -0.6786370815 0.8718764116 0.0881145923 C3 0.4659746000 2 H0_0 H -0.7345024852 0.6601701050 0.1690830683 H 0.3325750000 0 C0_0 C -0.8459201537 0.3871830494 0.1632830478 C2 0.5043514000 1 H1_0 H -0.9246226602 0.5620760378 -0.2126839294 H 0.0677642000 0 H2_0 H -0.9528100762 0.9547766787 -0.1738948263 H 0.0677642000 0 H3_0 H -0.9903471109 0.5621083620 -0.1494782105 H 0.0677642000 0 H8_0 H -0.9512995040 0.3829584167 0.0175252916 H 0.1201610000 0 C3_0 C -0.6266159985 0.9305860073 0.1620964729 C3 -0.3694294000 2 C7_0 C -0.6666189514 0.9696925214 0.0025801907 C3 -0.1393062000 2 N2_0 N -0.8425986346 0.2802327458 0.2361864939 N -0.4826460000 1 N1_0 N -0.6310134133 0.8310743289 0.2519938118 N 0.6580224000 2 C4_0 C -0.5675119026 1.0858201940 0.1487896587 C3 -0.0094750000 2 C6_0 C -0.6079612572 1.1210474428 -0.0089811634 C3 -0.1201610000 2 H7_0 H -0.7028641282 0.9187025880 -0.0566904816 H 0.1201610000 0 O0_0 O -0.6815710682 0.6723510859 0.2676331321 O1 -0.3770620000 2 O1_0 O -0.5845205083 0.8990814386 0.3132713743 O1 -0.3770620000 2 C5_0 C -0.5579563737 1.1823315046 0.0643024904 C3 -0.1201610000 2 H4_0 H -0.5294607082 1.1261413606 0.2066797136 H 0.1201610000 0 H6_0 H -0.6009971878 1.1905182834 -0.0763824633 H 0.1201610000 0 H5_0 H -0.5117151959 1.3006721716 0.0555340132 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_497 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5682894736 _cell_length_b 42.4838408511 _cell_length_c 8.4226569677 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.8163070565 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6126508229 0.6653703947 0.3160276828 S2 -0.0456008000 3 C8_0 C -0.6506527902 0.6439879866 0.1285746771 C3 0.4517458000 2 C11_0 C -0.6207898050 0.7011741909 0.2130480651 C3 0.0995224000 2 N0_0 N -0.6590339013 0.6119472358 0.1109758242 N -0.5066723000 2 C9_0 C -0.6675768115 0.6643747158 -0.0091251393 C3 -0.4854364000 2 C1_0 C -0.5928273105 0.7310237730 0.3152319995 C4 -0.1639421000 3 C10_0 C -0.6524549845 0.6967458653 0.0410314680 C3 -0.1193350000 2 C2_0 C -0.6580460651 0.5883489172 0.2220278714 C3 0.4659746000 2 H0_0 H -0.6720745563 0.6028891382 -0.0085854232 H 0.3325750000 0 C0_0 C -0.6854046515 0.6532353159 -0.1734077942 C2 0.5043514000 1 H1_0 H -0.6367798525 0.7511425322 0.2230917659 H 0.0677642000 0 H2_0 H -0.4365217294 0.7342410149 0.4180491866 H 0.0677642000 0 H3_0 H -0.6864428514 0.7315072434 0.3832411444 H 0.0677642000 0 H8_0 H -0.6675592497 0.7157193635 -0.0508033066 H 0.1201610000 0 C3_0 C -0.6787065125 0.5562260999 0.1633663193 C3 -0.3694294000 2 C7_0 C -0.6384560423 0.5937798196 0.3951972960 C3 -0.1393062000 2 N2_0 N -0.6933677941 0.6432831740 -0.3063479204 N -0.4826460000 1 N1_0 N -0.7025494823 0.5474498947 -0.0096883711 N 0.6580224000 2 C4_0 C -0.6751958065 0.5316102783 0.2762926873 C3 -0.0094750000 2 C6_0 C -0.6336699032 0.5691638888 0.5047362170 C3 -0.1201610000 2 H7_0 H -0.6284933374 0.6175732590 0.4463842195 H 0.1201610000 0 O0_0 O -0.7373853723 0.5194716158 -0.0587257842 O1 -0.3770620000 2 O1_0 O -0.6870299300 0.5683143578 -0.1101213561 O1 -0.3770620000 2 C5_0 C -0.6505686845 0.5378315799 0.4463656714 C3 -0.1201610000 2 H4_0 H -0.6909241143 0.5076944678 0.2252164836 H 0.1201610000 0 H6_0 H -0.6187895859 0.5743702507 0.6370955788 H 0.1201610000 0 H5_0 H -0.6460074874 0.5186319726 0.5337419123 H 0.1201610000 0 H3_1 H -0.3974545889 0.6909093260 0.7059774610 H 0.0677642000 0 C1_1 C -0.2420409208 0.6972407549 0.7994296604 C4 -0.1639421000 3 C11_1 C -0.1874838719 0.6869969117 0.9855656303 C3 0.0995224000 2 H1_1 H -0.2254393988 0.7228545738 0.7969430474 H 0.0677642000 0 H2_1 H -0.1459227342 0.6864789405 0.7495789330 H 0.0677642000 0 S0_1 S -0.1917400910 0.6474154131 1.0348644593 S2 -0.0456008000 3 C10_1 C -0.1339151468 0.7050890524 1.1350844204 C3 -0.1193350000 2 C8_1 C -0.1315009016 0.6548570830 1.2561501483 C3 0.4517458000 2 C9_1 C -0.1002006149 0.6873158417 1.2909178226 C3 -0.4854364000 2 H8_1 H -0.1154219184 0.7305403964 1.1364547525 H 0.1201610000 0 N0_1 N -0.1234768202 0.6329741912 1.3789651036 N -0.5066723000 2 C0_1 C -0.0390374920 0.7020866247 1.4578297829 C2 0.5043514000 1 C2_1 C -0.1369727348 0.6007968349 1.3709541244 C3 0.4659746000 2 H0_1 H -0.1034975505 0.6412939630 1.5016110161 H 0.3325750000 0 N2_1 N 0.0137456147 0.7162321151 1.5919426045 N -0.4826460000 1 C3_1 C -0.1324880499 0.5830399736 1.5180625006 C3 -0.3694294000 2 C7_1 C -0.1557467922 0.5832989278 1.2209100044 C3 -0.1393062000 2 N1_1 N -0.1253679856 0.5975235467 1.6746232828 N 0.6580224000 2 C4_1 C -0.1401492013 0.5499411613 1.5123937261 C3 -0.0094750000 2 C6_1 C -0.1680852749 0.5507998756 1.2167330133 C3 -0.1201610000 2 H7_1 H -0.1573756991 0.5951260687 1.1058545840 H 0.1201610000 0 O0_1 O -0.1205110299 0.6273027282 1.6860967468 O1 -0.3770620000 2 O1_1 O -0.1269112641 0.5807403702 1.7955095634 O1 -0.3770620000 2 C5_1 C -0.1587866708 0.5337777288 1.3632423540 C3 -0.1201610000 2 H4_1 H -0.1323401449 0.5377673662 1.6290740502 H 0.1201610000 0 H6_1 H -0.1832531694 0.5383237034 1.0980352131 H 0.1201610000 0 H5_1 H -0.1668302585 0.5082032446 1.3573357582 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_498 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 37.7946370555 _cell_length_b 3.8518381163 _cell_length_c 8.2804885086 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.8506580622 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1140757048 0.7891215264 -0.0816324949 S2 -0.0456008000 3 C8_0 C -0.1024562427 0.6491393782 -0.2837179201 C3 0.4517458000 2 C11_0 C -0.0696712278 0.8925102875 -0.0752683489 C3 0.0995224000 2 N0_0 N -0.1256278928 0.5424845362 -0.3821030279 N -0.5066723000 2 C9_0 C -0.0650144073 0.6803142831 -0.3427718555 C3 -0.4854364000 2 C1_0 C -0.0605865574 1.0268704625 0.0796047667 C4 -0.1639421000 3 C10_0 C -0.0468760258 0.8226845063 -0.2235018134 C3 -0.1193350000 2 C2_0 C -0.1601423490 0.4169229713 -0.3438641882 C3 0.4659746000 2 H0_0 H -0.1159081314 0.5526437165 -0.5086100342 H 0.3325750000 0 C0_0 C -0.0478648403 0.5630383726 -0.5011802278 C2 0.5043514000 1 H1_0 H -0.0562252239 0.8147740629 0.1622526852 H 0.0677642000 0 H2_0 H -0.0819641307 1.1942861376 0.1489162599 H 0.0677642000 0 H3_0 H -0.0355409328 1.1790668232 0.0501689889 H 0.0677642000 0 H8_0 H -0.0178054575 0.8661449465 -0.2475893001 H 0.1201610000 0 C3_0 C -0.1790567529 0.3315891424 -0.4721689887 C3 -0.3694294000 2 C7_0 C -0.1788713510 0.3575694318 -0.1791034198 C3 -0.1393062000 2 N2_0 N -0.0343021706 0.4567237161 -0.6320587540 N -0.4826460000 1 N1_0 N -0.1635334297 0.3800500333 -0.6439308677 N 0.6580224000 2 C4_0 C -0.2144193370 0.1965801264 -0.4329034161 C3 -0.0094750000 2 C6_0 C -0.2135647405 0.2244711099 -0.1443096869 C3 -0.1201610000 2 H7_0 H -0.1655629459 0.4089364075 -0.0771522745 H 0.1201610000 0 O0_0 O -0.1317794612 0.5038473426 -0.6854618256 O1 -0.3770620000 2 O1_0 O -0.1814050308 0.3025289897 -0.7497309892 O1 -0.3770620000 2 C5_0 C -0.2319596064 0.1451338053 -0.2708993524 C3 -0.1201610000 2 H4_0 H -0.2272684404 0.1337421293 -0.5350551820 H 0.1201610000 0 H6_0 H -0.2264448509 0.1768097050 -0.0155487669 H 0.1201610000 0 H5_0 H -0.2594388120 0.0422574717 -0.2427267807 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_499 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.6175807550 _cell_length_b 3.9001990122 _cell_length_c 15.0315652334 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.0679828630 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4071990417 0.8065383969 -0.5955944346 S2 -0.0456008000 3 C8_0 C -0.3972792514 0.6796241139 -0.4878698337 C3 0.4517458000 2 C11_0 C -0.4474996196 0.6595668072 -0.5901233868 C3 0.0995224000 2 N0_0 N -0.3680919266 0.7276878786 -0.4410442965 N -0.5066723000 2 C9_0 C -0.4244348449 0.5205221379 -0.4499450433 C3 -0.4854364000 2 C1_0 C -0.4712491920 0.7033491118 -0.6672372360 C4 -0.1639421000 3 C10_0 C -0.4526416923 0.5115786494 -0.5092697398 C3 -0.1193350000 2 C2_0 C -0.3389315850 0.8753281138 -0.4634006093 C3 0.4659746000 2 H0_0 H -0.3673180173 0.6502170265 -0.3748988601 H 0.3325750000 0 C0_0 C -0.4231221056 0.3858245840 -0.3630536827 C2 0.5043514000 1 H1_0 H -0.4620916892 0.5800109347 -0.7272263050 H 0.0677642000 0 H2_0 H -0.4752900598 0.9754077918 -0.6830179417 H 0.0677642000 0 H3_0 H -0.4950551325 0.5886328866 -0.6517195937 H 0.0677642000 0 H8_0 H -0.4756968448 0.3908915512 -0.4921763449 H 0.1201610000 0 C3_0 C -0.3128696763 0.9143390721 -0.3971824472 C3 -0.3694294000 2 C7_0 C -0.3326565689 0.9944294161 -0.5499377125 C3 -0.1393062000 2 N2_0 N -0.4213848557 0.2727447063 -0.2907924946 N -0.4826460000 1 N1_0 N -0.3153116630 0.7934695839 -0.3075340662 N 0.6580224000 2 C4_0 C -0.2829281554 1.0697532476 -0.4184319971 C3 -0.0094750000 2 C6_0 C -0.3029700894 1.1466891848 -0.5693370576 C3 -0.1201610000 2 H7_0 H -0.3509311971 0.9616353585 -0.6039325633 H 0.1201610000 0 O0_0 O -0.3410854544 0.6367399076 -0.2851361955 O1 -0.3770620000 2 O1_0 O -0.2917970650 0.8412686370 -0.2533515071 O1 -0.3770620000 2 C5_0 C -0.2778304949 1.1864858307 -0.5035157321 C3 -0.1201610000 2 H4_0 H -0.2640334056 1.0938882727 -0.3656701264 H 0.1201610000 0 H6_0 H -0.2993277566 1.2348284144 -0.6370129463 H 0.1201610000 0 H5_0 H -0.2545544961 1.3065974050 -0.5192616581 H 0.1201610000 0 H3_1 H -0.2466387863 1.0668264212 -0.7122857261 H 0.0677642000 0 C1_1 C -0.2232672308 1.1908873911 -0.6923659661 C4 -0.1639421000 3 C11_1 C -0.1998035577 1.1590472455 -0.7658156616 C3 0.0995224000 2 H1_1 H -0.2132244672 1.0676906854 -0.6315059146 H 0.0677642000 0 H2_1 H -0.2282634499 1.4604990390 -0.6766244051 H 0.0677642000 0 S0_1 S -0.1596107944 1.3090861982 -0.7527684858 S2 -0.0456008000 3 C10_1 C -0.2051265483 1.0167317691 -0.8482952142 C3 -0.1193350000 2 C8_1 C -0.1498852382 1.1893727766 -0.8592363781 C3 0.4517458000 2 C9_1 C -0.1770526528 1.0307381177 -0.9025867593 C3 -0.4854364000 2 H8_1 H -0.2282859718 0.8977990130 -0.8698629951 H 0.1201610000 0 N0_1 N -0.1208466892 1.2428025584 -0.9007227902 N -0.5066723000 2 C0_1 C -0.1756726893 0.8992024411 -0.9894834857 C2 0.5043514000 1 C2_1 C -0.0917971074 1.3928251305 -0.8725417589 C3 0.4659746000 2 H0_1 H -0.1201465357 1.1693185766 -0.9670193864 H 0.3325750000 0 N2_1 N -0.1737003501 0.7882259392 -1.0615614212 N -0.4826460000 1 C3_1 C -0.0658084047 1.4370997373 -0.9337672316 C3 -0.3694294000 2 C7_1 C -0.0855671585 1.5083362724 -0.7844364443 C3 -0.1393062000 2 N1_1 N -0.0679201656 1.3120021346 -1.0235384018 N 0.6580224000 2 C4_1 C -0.0362149320 1.5991538888 -0.9067053831 C3 -0.0094750000 2 C6_1 C -0.0561129766 1.6652574727 -0.7591167969 C3 -0.1201610000 2 H7_1 H -0.1036700229 1.4688405986 -0.7338817898 H 0.1201610000 0 O0_1 O -0.0938070761 1.1592436662 -1.0515899694 O1 -0.3770620000 2 O1_1 O -0.0440087949 1.3513232205 -1.0722528666 O1 -0.3770620000 2 C5_1 C -0.0312841015 1.7145016784 -0.8204670649 C3 -0.1201610000 2 H4_1 H -0.0172276103 1.6300056814 -0.9551320433 H 0.1201610000 0 H6_1 H -0.0524164389 1.7499989685 -0.6903998017 H 0.1201610000 0 H5_1 H -0.0082443994 1.8404393976 -0.8008101808 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_500 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2585481728 _cell_length_b 3.9518963816 _cell_length_c 82.3863943112 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.6567725722 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3178254661 0.5215814347 0.0445520893 S2 -0.0456008000 3 C8_0 C -0.5337444377 0.3701062838 0.0493455899 C3 0.4517458000 2 C11_0 C -0.3407142710 0.4016642362 0.0242997678 C3 0.0995224000 2 N0_0 N -0.6205435267 0.3856189365 0.0640005584 N -0.5066723000 2 C9_0 C -0.6181956397 0.2232139064 0.0356447835 C3 -0.4854364000 2 C1_0 C -0.1915054833 0.4678080392 0.0124392471 C4 -0.1639421000 3 C10_0 C -0.5067356795 0.2467933267 0.0215565865 C3 -0.1193350000 2 C2_0 C -0.5699730317 0.5168100559 0.0787463055 C3 0.4659746000 2 H0_0 H -0.7527939450 0.2854730143 0.0643788627 H 0.3325750000 0 C0_0 C -0.7908131812 0.0619735183 0.0362266035 C2 0.5043514000 1 H1_0 H -0.0626279630 0.3429215033 0.0161290190 H 0.0677642000 0 H2_0 H -0.1611478923 0.7390996496 0.0113646504 H 0.0677642000 0 H3_0 H -0.2335465537 0.3719512639 0.0004498335 H 0.0677642000 0 H8_0 H -0.5503022832 0.1508127164 0.0097628473 H 0.1201610000 0 C3_0 C -0.6941592404 0.4932431672 0.0921411670 C3 -0.3694294000 2 C7_0 C -0.3986775901 0.6761664141 0.0817992287 C3 -0.1393062000 2 N2_0 N -0.9329110491 -0.0774186460 0.0370428197 N -0.4826460000 1 N1_0 N -0.8673889272 0.3192056714 0.0910361101 N 0.6580224000 2 C4_0 C -0.6472508768 0.6317038930 0.1073550224 C3 -0.0094750000 2 C6_0 C -0.3549195445 0.8100891771 0.0968830875 C3 -0.1201610000 2 H7_0 H -0.2975178586 0.6961741110 0.0722087815 H 0.1201610000 0 O0_0 O -0.9232223043 0.2047514796 0.0774508312 O1 -0.3770620000 2 O1_0 O -0.9594340553 0.2782819845 0.1035952622 O1 -0.3770620000 2 C5_0 C -0.4801758150 0.7916073391 0.1097682554 C3 -0.1201610000 2 H4_0 H -0.7468660657 0.6082542318 0.1170546582 H 0.1201610000 0 H6_0 H -0.2217130536 0.9334895255 0.0986015996 H 0.1201610000 0 H5_0 H -0.4459187448 0.9003400895 0.1215630149 H 0.1201610000 0 H3_1 H -0.1354937868 0.3608679470 0.1266593964 H 0.0677642000 0 C1_1 C -0.1679589172 0.4671604165 0.1385695586 C4 -0.1639421000 3 C11_1 C -0.0162094176 0.3876025423 0.1502712584 C3 0.0995224000 2 H1_1 H -0.1852362479 0.7418846043 0.1372419945 H 0.0677642000 0 H2_1 H -0.3002965989 0.3659501430 0.1426652136 H 0.0677642000 0 S0_1 S -0.0308638204 0.5082577546 0.1705054073 S2 -0.0456008000 3 C10_1 C 0.1474511826 0.2278677094 0.1473578698 C3 -0.1193350000 2 C8_1 C 0.1856986010 0.3524708778 0.1751390015 C3 0.4517458000 2 C9_1 C 0.2640891872 0.2031814050 0.1613711939 C3 -0.4854364000 2 H8_1 H 0.1837442690 0.1274961079 0.1355175442 H 0.1201610000 0 N0_1 N 0.2773677080 0.3678460620 0.1897606725 N -0.5066723000 2 C0_1 C 0.4367615685 0.0417187062 0.1619180747 C2 0.5043514000 1 C2_1 C 0.2311903157 0.5026361796 0.2044537687 C3 0.4659746000 2 H0_1 H 0.4094749466 0.2672184403 0.1901262134 H 0.3325750000 0 N2_1 N 0.5796230512 -0.0956420126 0.1628156057 N -0.4826460000 1 C3_1 C 0.3603533819 0.4890865285 0.2177810658 C3 -0.3694294000 2 C7_1 C 0.0595945808 0.6580293213 0.2074804718 C3 -0.1393062000 2 N1_1 N 0.5367523421 0.3277086028 0.2166362414 N 0.6580224000 2 C4_1 C 0.3162074076 0.6284301838 0.2329356677 C3 -0.0094750000 2 C6_1 C 0.0190862757 0.7949053443 0.2224886954 C3 -0.1201610000 2 H7_1 H -0.0449191635 0.6718084613 0.1979458025 H 0.1201610000 0 O0_1 O 0.5860474544 0.1993570781 0.2032590716 O1 -0.3770620000 2 O1_1 O 0.6385940318 0.3121888302 0.2289303864 O1 -0.3770620000 2 C5_1 C 0.1478919159 0.7817396224 0.2353565720 C3 -0.1201610000 2 H4_1 H 0.4179173154 0.6126848263 0.2426905469 H 0.1201610000 0 H6_1 H -0.1143748925 0.9160185558 0.2241508531 H 0.1201610000 0 H5_1 H 0.1169297608 0.8910947614 0.2471398617 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_501 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.3498829298 _cell_length_b 16.8428166397 _cell_length_c 16.4483234139 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.4025152310 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2274601166 0.4071845143 0.5800126280 S2 -0.0456008000 3 C8_0 C 0.3659059454 0.3168829934 0.6234429459 C3 0.4517458000 2 C11_0 C 0.4954125563 0.4612842994 0.6547945572 C3 0.0995224000 2 N0_0 N 0.2525290501 0.2429021893 0.5986816100 N -0.5066723000 2 C9_0 C 0.6186557073 0.3293246808 0.6929287739 C3 -0.4854364000 2 C1_0 C 0.4966057451 0.5496731055 0.6505698568 C4 -0.1639421000 3 C10_0 C 0.6850457907 0.4115939013 0.7104374730 C3 -0.1193350000 2 C2_0 C -0.0019990051 0.2182293827 0.5381905127 C3 0.4659746000 2 H0_0 H 0.3556763088 0.1955359652 0.6355004946 H 0.3325750000 0 C0_0 C 0.7890736530 0.2647602796 0.7355550117 C2 0.5043514000 1 H1_0 H 0.2748053249 0.5757615329 0.6594929828 H 0.0677642000 0 H2_0 H 0.5335887040 0.5704554277 0.5900554809 H 0.0677642000 0 H3_0 H 0.6877313424 0.5733573074 0.7001662392 H 0.0677642000 0 H8_0 H 0.8666579065 0.4331846554 0.7629476606 H 0.1201610000 0 C3_0 C -0.1020699913 0.1369888774 0.5352276670 C3 -0.3694294000 2 C7_0 C -0.1780999252 0.2695440327 0.4769915089 C3 -0.1393062000 2 N2_0 N 0.9275045924 0.2087463979 0.7669041045 N -0.4826460000 1 N1_0 N 0.0509725800 0.0788817051 0.5950051462 N 0.6580224000 2 C4_0 C -0.3591342806 0.1106912830 0.4728634319 C3 -0.0094750000 2 C6_0 C -0.4342462508 0.2426424020 0.4167340211 C3 -0.1201610000 2 H7_0 H -0.1077580982 0.3312907319 0.4752787353 H 0.1201610000 0 O0_0 O 0.3084522997 0.0965133247 0.6455508800 O1 -0.3770620000 2 O1_0 O -0.0714619803 0.0120992923 0.5958012811 O1 -0.3770620000 2 C5_0 C -0.5253157101 0.1626610269 0.4138962893 C3 -0.1201610000 2 H4_0 H -0.4250847332 0.0485480034 0.4715701705 H 0.1201610000 0 H6_0 H -0.5651285141 0.2838662047 0.3704016344 H 0.1201610000 0 H5_0 H -0.7247611691 0.1413596922 0.3661154753 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_502 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.8601341880 _cell_length_b 18.6959397152 _cell_length_c 9.2091114259 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.8417641456 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2633536932 0.7313042170 0.3006925205 S2 -0.0456008000 3 C8_0 C -0.2102573356 0.7081619940 0.4906058284 C3 0.4517458000 2 C11_0 C -0.2186028993 0.6434325191 0.2502998139 C3 0.0995224000 2 N0_0 N -0.1905724876 0.7539998196 0.6112639427 N -0.5066723000 2 C9_0 C -0.1615068667 0.6340280148 0.5123948557 C3 -0.4854364000 2 C1_0 C -0.2495083019 0.6256398635 0.0874376791 C4 -0.1639421000 3 C10_0 C -0.1646503029 0.5981107878 0.3753342494 C3 -0.1193350000 2 C2_0 C -0.3206255204 0.8223315571 0.6056872323 C3 0.4659746000 2 H0_0 H -0.0616292091 0.7346783498 0.7282641931 H 0.3325750000 0 C0_0 C -0.1296873597 0.5996118832 0.6538061432 C2 0.5043514000 1 H1_0 H -0.5499129258 0.6161071296 0.0002553130 H 0.0677642000 0 H2_0 H -0.0880856924 0.5765498675 0.0938774263 H 0.0677642000 0 H3_0 H -0.1351678220 0.6683963184 0.0390692124 H 0.0677642000 0 H8_0 H -0.1323497426 0.5404499259 0.3690689425 H 0.1201610000 0 C3_0 C -0.2551873392 0.8599399946 0.7515657379 C3 -0.3694294000 2 C7_0 C -0.5308191949 0.8591943770 0.4587062836 C3 -0.1393062000 2 N2_0 N -0.1096115075 0.5719818716 0.7712858626 N -0.4826460000 1 N1_0 N -0.0490731016 0.8291034270 0.9084228393 N 0.6580224000 2 C4_0 C -0.3930299226 0.9300938579 0.7455865045 C3 -0.0094750000 2 C6_0 C -0.6647342302 0.9278290617 0.4564699364 C3 -0.1201610000 2 H7_0 H -0.5980545706 0.8327113163 0.3443415372 H 0.1201610000 0 O0_0 O -0.0006939769 0.8645110148 1.0309274701 O1 -0.3770620000 2 O1_0 O 0.0828471944 0.7660594285 0.9199780010 O1 -0.3770620000 2 C5_0 C -0.5937142339 0.9645808759 0.6002115879 C3 -0.1201610000 2 H4_0 H -0.3362687347 0.9557419344 0.8597704983 H 0.1201610000 0 H6_0 H -0.8331002807 0.9530926144 0.3399337026 H 0.1201610000 0 H5_0 H -0.6980629631 1.0190297393 0.5967492920 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_503 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 8.3524153563 _cell_length_b 3.8821704594 _cell_length_c 18.8374651183 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.3542531358 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5633639382 0.7795117256 0.7706863657 S2 -0.0456008000 3 C8_0 C -0.7639827592 0.9081324913 0.7938039840 C3 0.4517458000 2 C11_0 C -0.5528410292 0.6651297090 0.8589063493 C3 0.0995224000 2 N0_0 N -0.8642716627 1.0162993989 0.7477795116 N -0.5066723000 2 C9_0 C -0.8193291804 0.8650556710 0.8681863711 C3 -0.4854364000 2 C1_0 C -0.3984022427 0.5289255068 0.8767706901 C4 -0.1639421000 3 C10_0 C -0.6983598943 0.7251301977 0.9042433068 C3 -0.1193350000 2 C2_0 C -0.8309030232 1.1444639250 0.6790808040 C3 0.4659746000 2 H0_0 H -0.9885517758 1.0041718926 0.7671101641 H 0.3325750000 0 C0_0 C -0.9773132576 0.9635133377 0.9022815111 C2 0.5043514000 1 H1_0 H -0.3335235811 0.3605795192 0.8341872371 H 0.0677642000 0 H2_0 H -0.4252136087 0.3793321558 0.9269483383 H 0.0677642000 0 H3_0 H -0.3144836491 0.7369509776 0.8851941823 H 0.0677642000 0 H8_0 H -0.7217960570 0.6711912199 0.9619739664 H 0.1201610000 0 C3_0 C -0.9607233741 1.2286051678 0.6414581884 C3 -0.3694294000 2 C7_0 C -0.6700399278 1.2073493328 0.6418474117 C3 -0.1393062000 2 N2_0 N -1.1086288857 1.0526948409 0.9287469819 N -0.4826460000 1 N1_0 N -1.1289530218 1.1762061969 0.6722639039 N 0.6580224000 2 C4_0 C -0.9266007768 1.3659166432 0.5711611619 C3 -0.0094750000 2 C6_0 C -0.6402160823 1.3425929974 0.5728441105 C3 -0.1201610000 2 H7_0 H -0.5672243885 1.1569519881 0.6683691376 H 0.1201610000 0 O0_0 O -1.1657233056 1.0490025050 0.7352564881 O1 -0.3770620000 2 O1_0 O -1.2363571652 1.2535742088 0.6367981968 O1 -0.3770620000 2 C5_0 C -0.7683154765 1.4209833682 0.5362886204 C3 -0.1201610000 2 H4_0 H -1.0296486229 1.4278077024 0.5456183061 H 0.1201610000 0 H6_0 H -0.5143026059 1.3927206274 0.5472230691 H 0.1201610000 0 H5_0 H -0.7441958858 1.5258794395 0.4816787299 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_504 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 80.6481567051 _cell_length_b 3.8979024038 _cell_length_c 15.0892821766 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7966712487 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0445170442 0.5662388822 0.9109656974 S2 -0.0456008000 3 C8_0 C 0.0490941474 0.4408204418 1.0179100478 C3 0.4517458000 2 C11_0 C 0.0240301883 0.4297597630 0.9197902326 C3 0.0995224000 2 N0_0 N 0.0637410644 0.4804279105 1.0624925610 N -0.5066723000 2 C9_0 C 0.0351434966 0.2902629962 1.0580882128 C3 -0.4854364000 2 C1_0 C 0.0123221189 0.4685187355 0.8443178763 C4 -0.1639421000 3 C10_0 C 0.0210454257 0.2888839492 1.0013431517 C3 -0.1193350000 2 C2_0 C 0.0786212318 0.6245955490 1.0390264843 C3 0.4659746000 2 H0_0 H 0.0638705932 0.3994451301 1.1280704619 H 0.3325750000 0 C0_0 C 0.0355908599 0.1521177324 1.1441813423 C2 0.5043514000 1 H1_0 H 0.0170489415 0.3365566923 0.7851047134 H 0.0677642000 0 H2_0 H 0.0104540714 0.7387701920 0.8262837616 H 0.0677642000 0 H3_0 H 0.0002611908 0.3580091602 0.8625104722 H 0.0677642000 0 H8_0 H 0.0090725488 0.1861087211 1.0212299371 H 0.1201610000 0 C3_0 C 0.0915022168 0.6566254577 1.1038739729 C3 -0.3694294000 2 C7_0 C 0.0821988571 0.7476511068 0.9529578841 C3 -0.1393062000 2 N2_0 N 0.0364229201 0.0339733862 1.2154558325 N -0.4826460000 1 N1_0 N 0.0896787879 0.5395138523 1.1935221259 N 0.6580224000 2 C4_0 C 0.1068672041 0.8035148535 1.0814797200 C3 -0.0094750000 2 C6_0 C 0.0973623979 0.8951915412 0.9326818034 C3 -0.1201610000 2 H7_0 H 0.0731401454 0.7221233293 0.9001225273 H 0.1201610000 0 O0_0 O 0.0766589172 0.3791021373 1.2163072561 O1 -0.3770620000 2 O1_0 O 0.1010538026 0.5954158755 1.2474889339 O1 -0.3770620000 2 C5_0 C 0.1098691365 0.9238523317 0.9969485858 C3 -0.1201610000 2 H4_0 H 0.1162383557 0.8146337432 1.1330517593 H 0.1201610000 0 H6_0 H 0.0994813181 0.9873311882 0.8654232809 H 0.1201610000 0 H5_0 H 0.1218244949 1.0371817212 0.9804262053 H 0.1201610000 0 H1_1 H 0.1258576716 0.5949058690 0.8197219426 H 0.0677642000 0 C1_1 C 0.1380336043 0.4890328664 0.8365761807 C4 -0.1639421000 3 C11_1 C 0.1496444366 0.5411171797 0.7608579793 C3 0.0995224000 2 H2_1 H 0.1364800967 0.2151932790 0.8515574950 H 0.0677642000 0 H3_1 H 0.1427116410 0.6134218538 0.8968344857 H 0.0677642000 0 S0_1 S 0.1702128225 0.4112093702 0.7679462894 S2 -0.0456008000 3 C10_1 C 0.1464973595 0.6873525217 0.6802440907 C3 -0.1193350000 2 C8_1 C 0.1746712728 0.5467437038 0.6614845267 C3 0.4517458000 2 C9_1 C 0.1606004115 0.6966756833 0.6228770434 C3 -0.4854364000 2 H8_1 H 0.1344154289 0.7883712810 0.6620500069 H 0.1201610000 0 N0_1 N 0.1893159543 0.5094370030 0.6160992900 N -0.5066723000 2 C0_1 C 0.1608981050 0.8453314266 0.5379012721 C2 0.5043514000 1 C2_1 C 0.2041172060 0.3621972978 0.6392690209 C3 0.4659746000 2 H0_1 H 0.1893852645 0.5855581408 0.5501841621 H 0.3325750000 0 N2_1 N 0.1615168922 0.9744216012 0.4677980402 N -0.4826460000 1 C3_1 C 0.2169542953 0.3193594015 0.5740137248 C3 -0.3694294000 2 C7_1 C 0.2076454981 0.2472854459 0.7260025632 C3 -0.1393062000 2 N1_1 N 0.2155078514 0.4443371692 0.4849099140 N 0.6580224000 2 C4_1 C 0.2319520345 0.1574920173 0.5960091985 C3 -0.0094750000 2 C6_1 C 0.2225595147 0.0903819372 0.7462996270 C3 -0.1201610000 2 H7_1 H 0.1987873559 0.2881224007 0.7794654023 H 0.1201610000 0 O0_1 O 0.2272691728 0.4020393830 0.4320658138 O1 -0.3770620000 2 O1_1 O 0.2024365255 0.6004143597 0.4616308173 O1 -0.3770620000 2 C5_1 C 0.2347970842 0.0414299822 0.6809992379 C3 -0.1201610000 2 H4_1 H 0.2412875780 0.1267213664 0.5445763274 H 0.1201610000 0 H6_1 H 0.2246815225 0.0059475469 0.8141680200 H 0.1201610000 0 H5_1 H 0.2464744743 -0.0841971040 0.6966473117 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_505 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 82.6155040561 _cell_length_b 3.9535250023 _cell_length_c 7.2492932994 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.6327270653 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4538995902 -0.1378322041 -0.1069194571 S2 -0.0456008000 3 C8_0 C -0.4487836084 0.0013790546 0.1177338248 C3 0.4517458000 2 C11_0 C -0.4738340366 0.0058094582 -0.1141605246 C3 0.0995224000 2 N0_0 N -0.4341911862 -0.0353515362 0.2265319182 N -0.5066723000 2 C9_0 C -0.4621872577 0.1622734999 0.1828004625 C3 -0.4854364000 2 C1_0 C -0.4857016650 -0.0456682457 -0.2838677519 C4 -0.1639421000 3 C10_0 C -0.4762696641 0.1604908985 0.0493834107 C3 -0.1193350000 2 C2_0 C -0.4197135089 -0.1796573269 0.1945864752 C3 0.4659746000 2 H0_0 H -0.4335477248 0.0595532705 0.3608319982 H 0.3325750000 0 C0_0 C -0.4613306708 0.3170472213 0.3583589493 C2 0.5043514000 1 H1_0 H -0.4902058709 0.1978547399 -0.3420509986 H 0.0677642000 0 H2_0 H -0.4962798582 -0.1945634724 -0.2512977949 H 0.0677642000 0 H3_0 H -0.4799974092 -0.1793578312 -0.3919133962 H 0.0677642000 0 H8_0 H -0.4876948822 0.2765855044 0.0760574851 H 0.1201610000 0 C3_0 C -0.4062188198 -0.1781448169 0.3385033957 C3 -0.3694294000 2 C7_0 C -0.4170966823 -0.3335242370 0.0245304675 C3 -0.1393062000 2 N2_0 N -0.4603122677 0.4515437297 0.5032254686 N -0.4826460000 1 N1_0 N -0.4069898345 -0.0207545720 0.5155184896 N 0.6580224000 2 C4_0 C -0.3912467563 -0.3251225475 0.3089906734 C3 -0.0094750000 2 C6_0 C -0.4022739130 -0.4788871498 -0.0012380454 C3 -0.1201610000 2 H7_0 H -0.4268197055 -0.3398667281 -0.0901244287 H 0.1201610000 0 O0_0 O -0.3945625503 -0.0152464416 0.6310291959 O1 -0.3770620000 2 O1_0 O -0.4201982939 0.1143209768 0.5518271833 O1 -0.3770620000 2 C5_0 C -0.3892079478 -0.4756079794 0.1413911103 C3 -0.1201610000 2 H4_0 H -0.3813277318 -0.3176170441 0.4212985605 H 0.1201610000 0 H6_0 H -0.4008942586 -0.5991043570 -0.1338741520 H 0.1201610000 0 H5_0 H -0.3775694967 -0.5909975262 0.1216461799 H 0.1201610000 0 H5_1 H -0.3705562645 -0.0888522467 -0.0944965046 H 0.1201610000 0 C5_1 C -0.3588364280 0.0241673429 -0.1128813906 C3 -0.1201610000 2 C4_1 C -0.3566249497 0.1762979757 -0.2795422139 C3 -0.0094750000 2 C6_1 C -0.3458429292 0.0165567321 0.0304911385 C3 -0.1201610000 2 C3_1 C -0.3415498598 0.3201792929 -0.3075132862 C3 -0.3694294000 2 H4_1 H -0.3664868824 0.1873381478 -0.3923722229 H 0.1201610000 0 C7_1 C -0.3309106122 0.1582717916 0.0061100284 C3 -0.1393062000 2 H6_1 H -0.3473542357 -0.1041434946 0.1626626526 H 0.1201610000 0 N1_1 N -0.3406235596 0.4798433878 -0.4836622218 N 0.6580224000 2 C2_1 C -0.3281005613 0.3129017294 -0.1631057936 C3 0.4659746000 2 H7_1 H -0.3212614141 0.1488161710 0.1214498054 H 0.1201610000 0 O0_1 O -0.3530124520 0.4893690075 -0.5997237751 O1 -0.3770620000 2 O1_1 O -0.3273295140 0.6128038724 -0.5184769704 O1 -0.3770620000 2 N0_1 N -0.3134759388 0.4525665194 -0.1936549456 N -0.5066723000 2 C8_1 C -0.2988148747 0.4772522544 -0.0850047525 C3 0.4517458000 2 H0_1 H -0.3139903322 0.5505224865 -0.3271576763 H 0.3325750000 0 S0_1 S -0.2939392272 0.3268104164 0.1381852602 S2 -0.0456008000 3 C9_1 C -0.2852051035 0.6326696854 -0.1484430624 C3 -0.4854364000 2 C11_1 C -0.2737897294 0.4583644244 0.1463865269 C3 0.0995224000 2 C0_1 C -0.2859546352 0.7945651397 -0.3220538896 C2 0.5043514000 1 C10_1 C -0.2711021374 0.6168438865 -0.0150933724 C3 -0.1193350000 2 C1_1 C -0.2618876825 0.3923833058 0.3129928588 C4 -0.1639421000 3 N2_1 N -0.2869108681 0.9339734016 -0.4655830947 N -0.4826460000 1 H8_1 H -0.2593871951 0.7240613377 -0.0384073196 H 0.1201610000 0 H1_1 H -0.2595784297 0.1205450696 0.3331185508 H 0.0677642000 0 H2_1 H -0.2663729814 0.4872068138 0.4398742608 H 0.0677642000 0 H3_1 H -0.2502893593 0.5182906458 0.2968625388 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_506 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.2519376390 _cell_length_b 7.1871562072 _cell_length_c 44.3279766412 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2056968948 0.1080255876 0.4413390593 S2 -0.0456008000 3 C8_0 C -0.3167030867 0.1177307510 0.4343073042 C3 0.4517458000 2 C11_0 C -0.2208067502 0.0607580685 0.4794568321 C3 0.0995224000 2 N0_0 N -0.3564640030 0.1546825512 0.4073245796 N -0.5066723000 2 C9_0 C -0.3639292649 0.0844356686 0.4610237536 C3 -0.4854364000 2 C1_0 C -0.1427365810 0.0405850423 0.4994604934 C4 -0.1639421000 3 C10_0 C -0.3081703386 0.0519266028 0.4864140617 C3 -0.1193350000 2 C2_0 C -0.3244579669 0.1914334814 0.3790932620 C3 0.4659746000 2 H0_0 H -0.4245691959 0.1582621391 0.4073495907 H 0.3325750000 0 C0_0 C -0.4562662717 0.0890119506 0.4619354282 C2 0.5043514000 1 H1_0 H -0.1641857187 0.0063257057 0.5223981160 H 0.0677642000 0 H2_0 H -0.1045037387 0.1700503503 0.5008676856 H 0.0677642000 0 H3_0 H -0.0984174019 -0.0701801897 0.4916930784 H 0.0677642000 0 H8_0 H -0.3338291228 0.0231382038 0.5088647783 H 0.1201610000 0 C3_0 C -0.3844936892 0.2235670782 0.3546529037 C3 -0.3694294000 2 C7_0 C -0.2340752626 0.2000462452 0.3720900258 C3 -0.1393062000 2 N2_0 N -0.5330571250 0.0969367840 0.4620527182 N -0.4826460000 1 N1_0 N -0.4774510095 0.2295881435 0.3587675214 N 0.6580224000 2 C4_0 C -0.3538726456 0.2534569643 0.3251397325 C3 -0.0094750000 2 C6_0 C -0.2054905561 0.2316436047 0.3428937547 C3 -0.1201610000 2 H7_0 H -0.1848248323 0.1837913231 0.3896590583 H 0.1201610000 0 O0_0 O -0.5263256525 0.2612217414 0.3368149817 O1 -0.3770620000 2 O1_0 O -0.5092784143 0.2033308987 0.3849439420 O1 -0.3770620000 2 C5_0 C -0.2652249710 0.2565401292 0.3191219561 C3 -0.1201610000 2 H4_0 H -0.4026754924 0.2735408096 0.3075853817 H 0.1201610000 0 H6_0 H -0.1352978774 0.2388945174 0.3386443552 H 0.1201610000 0 H5_0 H -0.2414238303 0.2807448308 0.2963057319 H 0.1201610000 0 O1_1 O -0.0262148972 0.2397715679 0.4142412840 O1 -0.3770620000 2 N1_1 N 0.0226605586 0.2720168622 0.3923157531 N 0.6580224000 2 O0_1 O -0.0091118205 0.2996711130 0.3661695073 O1 -0.3770620000 2 C3_1 C 0.1155749376 0.2770112188 0.3964377582 C3 -0.3694294000 2 C2_1 C 0.1756441203 0.3104762823 0.3720533219 C3 0.4659746000 2 C4_1 C 0.1461633880 0.2446686814 0.4258890633 C3 -0.0094750000 2 N0_1 N 0.1437293223 0.3498348646 0.3439118602 N -0.5066723000 2 C7_1 C 0.2660161146 0.3002912342 0.3790072193 C3 -0.1393062000 2 C5_1 C 0.2348281891 0.2399874371 0.4318545849 C3 -0.1201610000 2 H4_1 H 0.0973357814 0.2242374775 0.4434421957 H 0.1201610000 0 C8_1 C 0.1835703650 0.3882026351 0.3169889731 C3 0.4517458000 2 H0_1 H 0.0756273516 0.3462238771 0.3438364461 H 0.3325750000 0 C6_1 C 0.2945636179 0.2659779075 0.4081228625 C3 -0.1201610000 2 H7_1 H 0.3152721831 0.3172449224 0.3614551367 H 0.1201610000 0 H5_1 H 0.2587110825 0.2143064366 0.4546153473 H 0.1201610000 0 S0_1 S 0.2945432813 0.4027972018 0.3101209408 S2 -0.0456008000 3 C9_1 C 0.1363270039 0.4199192206 0.2902246656 C3 -0.4854364000 2 H6_1 H 0.3647371644 0.2576964012 0.4123400127 H 0.1201610000 0 C11_1 C 0.2794360753 0.4504485348 0.2720185066 C3 0.0995224000 2 C0_1 C 0.0440144006 0.4102179914 0.2893571585 C2 0.5043514000 1 C10_1 C 0.1920706624 0.4553786325 0.2649316297 C3 -0.1193350000 2 C1_1 C 0.3577610346 0.4726101136 0.2521275889 C4 -0.1639421000 3 N2_1 N -0.0326303398 0.3975241686 0.2895027528 N -0.4826460000 1 H8_1 H 0.1663733356 0.4791078837 0.2423333866 H 0.1201610000 0 H1_1 H 0.3914867460 0.3387661136 0.2486398450 H 0.0677642000 0 H2_1 H 0.4059740748 0.5701325326 0.2615564278 H 0.0677642000 0 H3_1 H 0.3378022304 0.5266707049 0.2300374410 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_507 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 21.8591941727 _cell_length_b 46.6601609059 _cell_length_c 4.6727290782 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0697893024 0.2281910847 -1.1647731559 S2 -0.0456008000 3 C8_0 C -0.1205828021 0.2066965399 -1.3505212939 C3 0.4517458000 2 C11_0 C -0.1004421487 0.2597272354 -1.3017383396 C3 0.0995224000 2 N0_0 N -0.1231971032 0.1773960563 -1.3515413343 N -0.5066723000 2 C9_0 C -0.1594246416 0.2239430007 -1.5169996363 C3 -0.4854364000 2 C1_0 C -0.0770811804 0.2879955856 -1.1997176956 C4 -0.1639421000 3 C10_0 C -0.1473039001 0.2538755414 -1.4866422514 C3 -0.1193350000 2 C2_0 C -0.0923878550 0.1570459357 -1.1973215025 C3 0.4659746000 2 H0_0 H -0.1527329625 0.1679202883 -1.4975444577 H 0.3325750000 0 C0_0 C -0.2050551657 0.2122137376 -1.6949179464 C2 0.5043514000 1 H1_0 H -0.1051928218 0.2963858233 -1.0235259749 H 0.0677642000 0 H2_0 H -0.0782745902 0.3038205641 -1.3736214735 H 0.0677642000 0 H3_0 H -0.0299282480 0.2864821115 -1.1198877576 H 0.0677642000 0 H8_0 H -0.1734010037 0.2703066852 -1.5982798780 H 0.1201610000 0 C3_0 C -0.1025517524 0.1271426416 -1.2519541316 C3 -0.3694294000 2 C7_0 C -0.0498343343 0.1638328005 -0.9808737925 C3 -0.1393062000 2 N2_0 N -0.2427436949 0.2020599368 -1.8418736081 N -0.4826460000 1 N1_0 N -0.1448817055 0.1172526777 -1.4640363806 N 0.6580224000 2 C4_0 C -0.0705302852 0.1060797687 -1.0980133287 C3 -0.0094750000 2 C6_0 C -0.0189919122 0.1427374172 -0.8303946586 C3 -0.1201610000 2 H7_0 H -0.0410016593 0.1861258171 -0.9281898067 H 0.1201610000 0 O0_0 O -0.1537860305 0.0910423392 -1.4945644237 O1 -0.3770620000 2 O1_0 O -0.1728973524 0.1353851536 -1.6181126431 O1 -0.3770620000 2 C5_0 C -0.0289149597 0.1136021776 -0.8888793285 C3 -0.1201610000 2 H4_0 H -0.0789890489 0.0837487884 -1.1506071979 H 0.1201610000 0 H6_0 H 0.0135829722 0.1488204885 -0.6644377649 H 0.1201610000 0 H5_0 H -0.0047884710 0.0969998334 -0.7704581702 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_508 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 23.3487730005 _cell_length_b 13.8337974864 _cell_length_c 7.3489691428 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.8443670291 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7463846074 0.7187761726 0.5880725607 S2 -0.0456008000 3 C8_0 C -0.7917340867 0.6408981092 0.7075262462 C3 0.4517458000 2 C11_0 C -0.6853890220 0.6615434382 0.6626668920 C3 0.0995224000 2 N0_0 N -0.8504274727 0.6389080662 0.6989700031 N -0.5066723000 2 C9_0 C -0.7600817837 0.5727503675 0.8024153734 C3 -0.4854364000 2 C1_0 C -0.6275909804 0.6953586169 0.5973949008 C4 -0.1639421000 3 C10_0 C -0.6996110385 0.5856375667 0.7752575737 C3 -0.1193350000 2 C2_0 C -0.8885642499 0.7129433369 0.6773655571 C3 0.4659746000 2 H0_0 H -0.8710829332 0.5731634662 0.7166148096 H 0.3325750000 0 C0_0 C -0.7872565649 0.5008614378 0.9108776641 C2 0.5043514000 1 H1_0 H -0.6209510705 0.6814316110 0.4507495684 H 0.0677642000 0 H2_0 H -0.5946451834 0.6545407952 0.6670342284 H 0.0677642000 0 H3_0 H -0.6217911563 0.7731767668 0.6211477773 H 0.0677642000 0 H8_0 H -0.6680681566 0.5408492218 0.8403887962 H 0.1201610000 0 C3_0 C -0.9483438055 0.6931118801 0.6607714481 C3 -0.3694294000 2 C7_0 C -0.8718484521 0.8112008984 0.6752087625 C3 -0.1393062000 2 N2_0 N -0.8121167999 0.4427061295 0.9987824156 N -0.4826460000 1 N1_0 N -0.9714270018 0.5970209362 0.6730020404 N 0.6580224000 2 C4_0 C -0.9876516514 0.7686064891 0.6381302638 C3 -0.0094750000 2 C6_0 C -0.9114883799 0.8844879569 0.6554033536 C3 -0.1201610000 2 H7_0 H -0.8270595480 0.8294276654 0.6935016394 H 0.1201610000 0 O0_0 O -0.9378843021 0.5269522387 0.7015457384 O1 -0.3770620000 2 O1_0 O -1.0238320077 0.5842777665 0.6585534911 O1 -0.3770620000 2 C5_0 C -0.9698018592 0.8636945576 0.6347280115 C3 -0.1201610000 2 H4_0 H -1.0324856354 0.7494347779 0.6261022943 H 0.1201610000 0 H6_0 H -0.8971201389 0.9594280725 0.6563106265 H 0.1201610000 0 H5_0 H -1.0008731109 0.9216768136 0.6227040332 H 0.1201610000 0 N2_1 N -0.6825069737 0.9414984387 0.7216112637 N -0.4826460000 1 C0_1 C -0.7060237266 1.0003386278 0.8114390240 C2 0.5043514000 1 C9_1 C -0.7329769349 1.0723540334 0.9203306791 C3 -0.4854364000 2 C8_1 C -0.7019061406 1.1394372262 1.0193206937 C3 0.4517458000 2 C10_1 C -0.7936153361 1.0856812106 0.9429563609 C3 -0.1193350000 2 S0_1 S -0.7480382211 1.2173403786 1.1364025102 S2 -0.0456008000 3 N0_1 N -0.6433626966 1.1370439215 1.0372313310 N -0.5066723000 2 C11_1 C -0.8085230238 1.1612496157 1.0554968482 C3 0.0995224000 2 H8_1 H -0.8247135437 1.0416557294 0.8740995505 H 0.1201610000 0 C2_1 C -0.6066476407 1.2123053793 1.0676204092 C3 0.4659746000 2 H0_1 H -0.6231946343 1.0707185246 1.0397442724 H 0.3325750000 0 C1_1 C -0.8667380350 1.1957095953 1.1155776193 C4 -0.1639421000 3 C3_1 C -0.5490163262 1.1950761287 1.1185299032 C3 -0.3694294000 2 C7_1 C -0.6233398506 1.3099521345 1.0486697837 C3 -0.1393062000 2 H1_1 H -0.8750816042 1.1792760273 1.2606826555 H 0.0677642000 0 H2_1 H -0.8993727570 1.1582018056 1.0383585762 H 0.0677642000 0 H3_1 H -0.8710482126 1.2742741420 1.0977525716 H 0.0677642000 0 N1_1 N -0.5271700641 1.0997725798 1.1512684998 N 0.6580224000 2 C4_1 C -0.5114347344 1.2722775334 1.1474623597 C3 -0.0094750000 2 C6_1 C -0.5857184694 1.3850334006 1.0799500134 C3 -0.1201610000 2 H7_1 H -0.6665716811 1.3260009200 1.0068704710 H 0.1201610000 0 O0_1 O -0.5588761211 1.0272772625 1.1232714219 O1 -0.3770620000 2 O1_1 O -0.4782129489 1.0905034899 1.2099915033 O1 -0.3770620000 2 C5_1 C -0.5292126164 1.3668126266 1.1295088690 C3 -0.1201610000 2 H4_1 H -0.4683211133 1.2544307296 1.1867764726 H 0.1201610000 0 H6_1 H -0.6004549650 1.4594014883 1.0671430138 H 0.1201610000 0 H5_1 H -0.5003813722 1.4264113313 1.1563824024 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_509 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 37.3285214090 _cell_length_b 8.3187536233 _cell_length_c 3.8706020015 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6339007259 0.4479358006 0.8391833760 S2 -0.0456008000 3 C8_0 C -0.6456120334 0.6384385533 0.7039478927 C3 0.4517458000 2 C11_0 C -0.6778087161 0.3972891354 0.9398321204 C3 0.0995224000 2 N0_0 N -0.6227580918 0.7595274962 0.6006768569 N -0.5066723000 2 C9_0 C -0.6827011590 0.6602349556 0.7356959668 C3 -0.4854364000 2 C1_0 C -0.6866269531 0.2339700885 1.0724911478 C4 -0.1639421000 3 C10_0 C -0.7005514524 0.5226957336 0.8718890969 C3 -0.1193350000 2 C2_0 C -0.5887084408 0.7553707825 0.4730920550 C3 0.4659746000 2 H0_0 H -0.6323988019 0.8760221648 0.6142508669 H 0.3325750000 0 C0_0 C -0.7000536879 0.8023958328 0.6298357849 C2 0.5043514000 1 H1_0 H -0.6909411849 0.1478673954 0.8608867279 H 0.0677642000 0 H2_0 H -0.7114541938 0.2389089286 1.2233538508 H 0.0677642000 0 H3_0 H -0.6653862886 0.1856973828 1.2386657902 H 0.0677642000 0 H8_0 H -0.7293765561 0.5163657568 0.9142255969 H 0.1201610000 0 C3_0 C -0.5701093429 0.9016622891 0.3894107473 C3 -0.3694294000 2 C7_0 C -0.5701610101 0.6096763887 0.4097990089 C3 -0.1393062000 2 N2_0 N -0.7140994414 0.9204298200 0.5362470271 N -0.4826460000 1 N1_0 N -0.5855111721 1.0574323206 0.4411719267 N 0.6580224000 2 C4_0 C -0.5352042026 0.8972171827 0.2524891929 C3 -0.0094750000 2 C6_0 C -0.5359280212 0.6089973113 0.2749245011 C3 -0.1201610000 2 H7_0 H -0.5832549545 0.4951880962 0.4598848711 H 0.1201610000 0 O0_0 O -0.6168514639 1.0677070853 0.5675247238 O1 -0.3770620000 2 O1_0 O -0.5679664750 1.1802506481 0.3639484389 O1 -0.3770620000 2 C5_0 C -0.5178224730 0.7530610222 0.1973457709 C3 -0.1201610000 2 H4_0 H -0.5225737850 1.0115366865 0.1910924857 H 0.1201610000 0 H6_0 H -0.5231656576 0.4934297351 0.2245599182 H 0.1201610000 0 H5_0 H -0.4906952062 0.7519235799 0.0931426562 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_510 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9256834981 _cell_length_b 78.6537432434 _cell_length_c 8.2108134576 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.1238892851 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4943500304 0.1684511945 0.4531606426 S2 -0.0456008000 3 C8_0 C -0.4252839211 0.1732711504 0.2384408514 C3 0.4517458000 2 C11_0 C -0.6599426433 0.1482458412 0.4368981262 C3 0.0995224000 2 N0_0 N -0.2737641528 0.1877571018 0.1490777482 N -0.5066723000 2 C9_0 C -0.5367868811 0.1596528196 0.1586118487 C3 -0.4854364000 2 C1_0 C -0.7806802012 0.1364791307 0.5890374714 C4 -0.1639421000 3 C10_0 C -0.6672838035 0.1455639260 0.2735504962 C3 -0.1193350000 2 C2_0 C -0.1432163322 0.2022601885 0.1987018570 C3 0.4659746000 2 H0_0 H -0.2312642664 0.1879625272 0.0168276155 H 0.3325750000 0 C0_0 C -0.5293845918 0.1603226415 -0.0137773645 C2 0.5043514000 1 H1_0 H -0.9978828233 0.1422873916 0.6994326445 H 0.0677642000 0 H2_0 H -0.5569126114 0.1331908380 0.6339047879 H 0.0677642000 0 H3_0 H -0.8845733914 0.1247285372 0.5515565036 H 0.0677642000 0 H8_0 H -0.7715119997 0.1339845698 0.2358142784 H 0.1201610000 0 C3_0 C 0.0345637676 0.2149652949 0.0711224494 C3 -0.3694294000 2 C7_0 C -0.1736100490 0.2055923375 0.3724843872 C3 -0.1393062000 2 N2_0 N -0.5277785170 0.1611934409 -0.1565364786 N -0.4826460000 1 N1_0 N 0.0768865197 0.2134544121 -0.1093639407 N 0.6580224000 2 C4_0 C 0.1711326549 0.2298657603 0.1199654213 C3 -0.0094750000 2 C6_0 C -0.0376335077 0.2203828997 0.4175679721 C3 -0.1201610000 2 H7_0 H -0.3123285375 0.1966159177 0.4754448670 H 0.1201610000 0 O0_0 O -0.0608621348 0.2008113399 -0.1591884059 O1 -0.3770620000 2 O1_0 O 0.2452527583 0.2247244363 -0.2140534704 O1 -0.3770620000 2 C5_0 C 0.1354300057 0.2326888738 0.2911403526 C3 -0.1201610000 2 H4_0 H 0.3067415105 0.2390633450 0.0188655201 H 0.1201610000 0 H6_0 H -0.0661243685 0.2222977215 0.5532188675 H 0.1201610000 0 H5_0 H 0.2419033969 0.2443767565 0.3253603731 H 0.1201610000 0 H4_1 H -0.2589538637 0.1152382453 0.2583255357 H 0.1201610000 0 C4_1 C -0.1297322691 0.1059642076 0.1567206683 C3 -0.0094750000 2 C3_1 C 0.0049864626 0.0909695516 0.2049454171 C3 -0.3694294000 2 C5_1 C -0.0984380668 0.1087434232 -0.0140420612 C3 -0.1201610000 2 N1_1 N -0.0353972100 0.0894548521 0.3851658527 N 0.6580224000 2 C2_1 C 0.1775070893 0.0781676031 0.0776720787 C3 0.4659746000 2 C6_1 C 0.0675471525 0.0962786992 -0.1400047254 C3 -0.1201610000 2 H5_1 H -0.2033315539 0.1204146007 -0.0499714124 H 0.1201610000 0 O0_1 O -0.2013286128 0.1007867401 0.4895709944 O1 -0.3770620000 2 O1_1 O 0.1009194401 0.0767544970 0.4349231586 O1 -0.3770620000 2 N0_1 N 0.3072748199 0.0636505940 0.1271406557 N -0.5066723000 2 C7_1 C 0.2025833015 0.0814411076 -0.0954715024 C3 -0.1393062000 2 H6_1 H 0.0912534940 0.0981091818 -0.2750712378 H 0.1201610000 0 C8_1 C 0.4551639995 0.0490777570 0.0384821319 C3 0.4517458000 2 H0_1 H 0.2673759012 0.0639230686 0.2591412289 H 0.3325750000 0 H7_1 H 0.3351959326 0.0723536910 -0.1983316207 H 0.1201610000 0 S0_1 S 0.5269481892 0.0442534837 -0.1765768019 S2 -0.0456008000 3 C9_1 C 0.5612020748 0.0353842917 0.1194809851 C3 -0.4854364000 2 C11_1 C 0.6856149983 0.0239312771 -0.1587432698 C3 0.0995224000 2 C0_1 C 0.5514402720 0.0360227416 0.2922964654 C2 0.5043514000 1 C10_1 C 0.6877970846 0.0212125704 0.0054070306 C3 -0.1193350000 2 C1_1 C 0.8046234028 0.0120722741 -0.3102538940 C4 -0.1639421000 3 N2_1 N 0.5491024261 0.0368215399 0.4352127436 N -0.4826460000 1 H8_1 H 0.7782905993 0.0093979081 0.0454862674 H 0.1201610000 0 H1_1 H 0.8962658361 0.0000825453 -0.2709961213 H 0.0677642000 0 H2_1 H 1.0297709491 0.0175118049 -0.4196712715 H 0.0677642000 0 H3_1 H 0.5836088800 0.0092184738 -0.3586282406 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_511 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3225220046 _cell_length_b 10.6682069029 _cell_length_c 14.3675509669 _cell_angle_alpha 94.3736754037 _cell_angle_beta 95.5025828806 _cell_angle_gamma 72.1651245803 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1793658543 0.0714469709 0.0771140167 S2 -0.0456008000 3 C8_0 C 0.3914191978 0.0475855903 0.1101608063 C3 0.4517458000 2 C11_0 C 0.1403047527 0.2384430828 0.0609974566 C3 0.0995224000 2 N0_0 N 0.5098026102 -0.0683571214 0.1349641434 N -0.5066723000 2 C9_0 C 0.4300287943 0.1662798684 0.1068069916 C3 -0.4854364000 2 C1_0 C -0.0343879332 0.3216158914 0.0322947139 C4 -0.1639421000 3 C10_0 C 0.2856992079 0.2734099937 0.0790234430 C3 -0.1193350000 2 C2_0 C 0.4927020200 -0.1865975512 0.1564827712 C3 0.4659746000 2 H0_0 H 0.6357254071 -0.0706629584 0.1402179578 H 0.3325750000 0 C0_0 C 0.5936046459 0.1762604071 0.1321189363 C2 0.5043514000 1 H1_0 H -0.0445212422 0.4256577540 0.0491663062 H 0.0677642000 0 H2_0 H -0.1291123647 0.2963376574 0.0691402247 H 0.0677642000 0 H3_0 H -0.0650535364 0.3089120779 -0.0432481151 H 0.0677642000 0 H8_0 H 0.2904861054 0.3735591563 0.0745329880 H 0.1201610000 0 C3_0 C 0.6393473305 -0.2992789224 0.1692874317 C3 -0.3694294000 2 C7_0 C 0.3345894108 -0.2043821453 0.1682246283 C3 -0.1393062000 2 N2_0 N 0.7307400695 0.1818978616 0.1537296961 N -0.4826460000 1 N1_0 N 0.8082027236 -0.2917644480 0.1685990705 N 0.6580224000 2 C4_0 C 0.6227815752 -0.4223214546 0.1871201920 C3 -0.0094750000 2 C6_0 C 0.3214532914 -0.3254337261 0.1887582493 C3 -0.1201610000 2 H7_0 H 0.2204957485 -0.1204201389 0.1647999166 H 0.1201610000 0 O0_0 O 0.8314843170 -0.1805508103 0.1636754499 O1 -0.3770620000 2 O1_0 O 0.9303252620 -0.3947879411 0.1739322854 O1 -0.3770620000 2 C5_0 C 0.4656500131 -0.4363011734 0.1963991199 C3 -0.1201610000 2 H4_0 H 0.7371325873 -0.5051088866 0.1955848852 H 0.1201610000 0 H6_0 H 0.1969701577 -0.3333953195 0.1994868876 H 0.1201610000 0 H5_0 H 0.4551976167 -0.5315921448 0.2122137954 H 0.1201610000 0 H3_1 H -0.0168213635 0.2488991802 0.2506007795 H 0.0677642000 0 C1_1 C 0.0174264873 0.3181874938 0.3033036543 C4 -0.1639421000 3 C11_1 C 0.2027185492 0.2822414270 0.3292566860 C3 0.0995224000 2 H1_1 H -0.0536042298 0.3206486026 0.3644421441 H 0.0677642000 0 H2_1 H -0.0245999888 0.4168958587 0.2754102297 H 0.0677642000 0 S0_1 S 0.3216928133 0.1181266261 0.3385812753 S2 -0.0456008000 3 C10_1 C 0.3010589186 0.3634273563 0.3528877640 C3 -0.1193350000 2 C8_1 C 0.5066638048 0.1564904870 0.3717274303 C3 0.4517458000 2 C9_1 C 0.4739464887 0.2939321668 0.3784588757 C3 -0.4854364000 2 H8_1 H 0.2521222115 0.4704396149 0.3549118376 H 0.1201610000 0 N0_1 N 0.6652444656 0.0692103502 0.3864291737 N -0.5066723000 2 C0_1 C 0.5961251801 0.3550894475 0.4140833786 C2 0.5043514000 1 C2_1 C 0.7175288943 -0.0642963146 0.3950912570 C3 0.4659746000 2 H0_1 H 0.7671514745 0.1062255027 0.3894166081 H 0.3325750000 0 N2_1 N 0.6967400091 0.4055094067 0.4467234055 N -0.4826460000 1 C3_1 C 0.8945173864 -0.1362500203 0.4002029345 C3 -0.3694294000 2 C7_1 C 0.6037320716 -0.1380642699 0.3999498816 C3 -0.1393062000 2 N1_1 N 1.0237985735 -0.0748354836 0.3935234877 N 0.6580224000 2 C4_1 C 0.9499262917 -0.2725552925 0.4127670859 C3 -0.0094750000 2 C6_1 C 0.6612979749 -0.2727491275 0.4108293572 C3 -0.1201610000 2 H7_1 H 0.4679654313 -0.0893118453 0.3977920145 H 0.1201610000 0 O0_1 O 0.9823691354 0.0498454052 0.3912622833 O1 -0.3770620000 2 O1_1 O 1.1742941198 -0.1443958954 0.3902978929 O1 -0.3770620000 2 C5_1 C 0.8351461838 -0.3410387070 0.4184031466 C3 -0.1201610000 2 H4_1 H 1.0856586308 -0.3209128321 0.4202647938 H 0.1201610000 0 H6_1 H 0.5696013742 -0.3259632318 0.4148182694 H 0.1201610000 0 H5_1 H 0.8769722773 -0.4461601266 0.4295202958 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_512 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3015570087 _cell_length_b 3.9424572787 _cell_length_c 41.1282675521 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9332996483 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1366251083 0.8393515479 0.1621897290 S2 -0.0456008000 3 C8_0 C 0.0863003249 0.6951692123 0.1518324010 C3 0.4517458000 2 C11_0 C -0.1435170837 0.7029342491 0.2024804989 C3 0.0995224000 2 N0_0 N 0.1931746886 0.7270563425 0.1221834533 N -0.5066723000 2 C9_0 C 0.1507652115 0.5378099924 0.1788858584 C3 -0.4854364000 2 C1_0 C -0.3101619545 0.7625592893 0.2265564928 C4 -0.1639421000 3 C10_0 C 0.0181574777 0.5471594336 0.2074383001 C3 -0.1193350000 2 C2_0 C 0.1597880443 0.8707556369 0.0932023386 C3 0.4659746000 2 H0_0 H 0.3265877109 0.6320460164 0.1205749126 H 0.3325750000 0 C0_0 C 0.3243539432 0.3791514589 0.1771156358 C2 0.5043514000 1 H1_0 H -0.4350399355 0.6652667227 0.2174301789 H 0.0677642000 0 H2_0 H -0.3324518346 1.0341607145 0.2315267904 H 0.0677642000 0 H3_0 H -0.2940890016 0.6342154457 0.2497297000 H 0.0677642000 0 H8_0 H 0.0423217203 0.4373348629 0.2307892930 H 0.1201610000 0 C3_0 C 0.3015768441 0.8721585756 0.0657192610 C3 -0.3694294000 2 C7_0 C -0.0105239333 1.0217408236 0.0884237251 C3 -0.1393062000 2 N2_0 N 0.4675505747 0.2414728565 0.1752430267 N -0.4826460000 1 N1_0 N 0.4782139682 0.7143659237 0.0665195157 N 0.6580224000 2 C4_0 C 0.2701429000 1.0227997673 0.0359593544 C3 -0.0094750000 2 C6_0 C -0.0383685813 1.1698364901 0.0588988259 C3 -0.1201610000 2 H7_0 H -0.1243390553 1.0230866866 0.1081195943 H 0.1201610000 0 O0_0 O 0.5157553261 0.5778026227 0.0928409976 O1 -0.3770620000 2 O1_0 O 0.5913023142 0.7097234853 0.0412041493 O1 -0.3770620000 2 C5_0 C 0.1029120790 1.1726132723 0.0324402304 C3 -0.1201610000 2 H4_0 H 0.3803503257 1.0190941966 0.0156983870 H 0.1201610000 0 H6_0 H -0.1714383403 1.2866294449 0.0565350638 H 0.1201610000 0 H5_0 H 0.0825150880 1.2887702178 0.0091719583 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_513 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.2367672983 _cell_length_b 3.9736567904 _cell_length_c 41.0576513833 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.5365947858 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2094973508 0.9288273752 0.5878610858 S2 -0.0456008000 3 C8_0 C 0.0057237039 1.0782608279 0.5979926424 C3 0.4517458000 2 C11_0 C -0.1839311085 1.0625205597 0.5476938947 C3 0.0995224000 2 N0_0 N 0.0890404815 1.0523263650 0.6274881567 N -0.5066723000 2 C9_0 C 0.0921669389 1.2346355572 0.5709639921 C3 -0.4854364000 2 C1_0 C -0.3312415256 0.9986351712 0.5237598287 C4 -0.1639421000 3 C10_0 C -0.0177539717 1.2207774538 0.5426161591 C3 -0.1193350000 2 C2_0 C 0.0329077626 0.9104322358 0.6564533133 C3 0.4659746000 2 H0_0 H 0.2210915579 1.1524157615 0.6289926934 H 0.3325750000 0 C0_0 C 0.2647073040 1.3961516674 0.5725963018 C2 0.5043514000 1 H1_0 H -0.3477793954 0.7284901574 0.5189542483 H 0.0677642000 0 H2_0 H -0.2959481647 1.1254816744 0.5006701703 H 0.0677642000 0 H3_0 H -0.4656633936 1.0927991065 0.5327119048 H 0.0677642000 0 H8_0 H 0.0252823209 1.3292277815 0.5193123500 H 0.1201610000 0 C3_0 C 0.1522136389 0.9202008547 0.6838603877 C3 -0.3694294000 2 C7_0 C -0.1402613704 0.7510046061 0.6613039133 C3 -0.1393062000 2 N2_0 N 0.4067921726 1.5355583161 0.5744384140 N -0.4826460000 1 N1_0 N 0.3280791488 1.0878597107 0.6829164574 N 0.6580224000 2 C4_0 C 0.0981244555 0.7704533833 0.7136139439 C3 -0.0094750000 2 C6_0 C -0.1901504524 0.6023109064 0.6907238159 C3 -0.1201610000 2 H7_0 H -0.2381125323 0.7412132146 0.6416754424 H 0.1201610000 0 O0_0 O 0.4195061359 1.1040906164 0.7082225660 O1 -0.3770620000 2 O1_0 O 0.3869501913 1.2205809500 0.6564991851 O1 -0.3770620000 2 C5_0 C -0.0700093014 0.6082719620 0.7170890806 C3 -0.1201610000 2 H4_0 H 0.1924093139 0.7870482211 0.7337233740 H 0.1201610000 0 H6_0 H -0.3238295437 0.4767718825 0.6930949369 H 0.1201610000 0 H5_0 H -0.1067281916 0.4853852361 0.7400523453 H 0.1201610000 0 H5_1 H -0.5393644124 0.6618621809 0.7585949288 H 0.1201610000 0 C5_1 C -0.5075008573 0.7742338832 0.7819711826 C3 -0.1201610000 2 C4_1 C -0.3401597816 0.9339993442 0.7858626739 C3 -0.0094750000 2 C6_1 C -0.6344306558 0.7596992995 0.8084335511 C3 -0.1201610000 2 C3_1 C -0.2940476292 1.0752188477 0.8159638855 C3 -0.3694294000 2 H4_1 H -0.2394009716 0.9536824224 0.7658735177 H 0.1201610000 0 C7_1 C -0.5927398326 0.9008561456 0.8381919531 C3 -0.1393062000 2 H6_1 H -0.7671995688 0.6338723501 0.8058787385 H 0.1201610000 0 N1_1 N -0.1175280920 1.2384215963 0.8172735703 N 0.6580224000 2 C2_1 C -0.4213871972 1.0606414255 0.8433267232 C3 0.4659746000 2 H7_1 H -0.6958635291 0.8851834050 0.8578560554 H 0.1201610000 0 O0_1 O -0.0170521274 1.2529265551 0.7921311217 O1 -0.3770620000 2 O1_1 O -0.0665523350 1.3684762325 0.8438099196 O1 -0.3770620000 2 N0_1 N -0.3737963184 1.1982644065 0.8725049923 N -0.5066723000 2 C8_1 C -0.4658482553 1.2209194212 0.9020059709 C3 0.4517458000 2 H0_1 H -0.2414728580 1.2991525678 0.8711452257 H 0.3325750000 0 S0_1 S -0.6839003754 1.0700098839 0.9119874619 S2 -0.0456008000 3 C9_1 C -0.3875225128 1.3755443683 0.9291525945 C3 -0.4854364000 2 C11_1 C -0.6703644097 1.2011692995 0.9522478992 C3 0.0995224000 2 C0_1 C -0.2146125180 1.5374598492 0.9276035956 C2 0.5043514000 1 C10_1 C -0.5058408821 1.3595618061 0.9574596474 C3 -0.1193350000 2 C1_1 C -0.8246016404 1.1354709847 0.9761360123 C4 -0.1639421000 3 N2_1 N -0.0720067338 1.6769088427 0.9257611522 N -0.4826460000 1 H8_1 H -0.4698333508 1.4665673047 0.9808400222 H 0.1201610000 0 H1_1 H -0.9565339333 1.2295078413 0.9672207195 H 0.0677642000 0 H2_1 H -0.7961857669 1.2613276081 0.9992838336 H 0.0677642000 0 H3_1 H -0.8422221258 0.8650298941 0.9808139994 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_514 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 82.1524788937 _cell_length_b 3.8656539605 _cell_length_c 15.2102534420 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.2183749457 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3308887771 -0.0384577761 -0.6898668697 S2 -0.0456008000 3 C8_0 C -0.3259065466 0.0766532597 -0.8009682591 C3 0.4517458000 2 C11_0 C -0.3514218468 0.0831408519 -0.6835271325 C3 0.0995224000 2 N0_0 N -0.3107418565 0.0550824164 -0.8546141337 N -0.5066723000 2 C9_0 C -0.3398486743 0.2100034112 -0.8313947316 C3 -0.4854364000 2 C1_0 C -0.3633214795 0.0462314105 -0.5984557317 C4 -0.1639421000 3 C10_0 C -0.3541912112 0.2097612692 -0.7636386966 C3 -0.1193350000 2 C2_0 C -0.2957432575 -0.0624563233 -0.8389607853 C3 0.4659746000 2 H0_0 H -0.3098081322 0.1553308491 -0.9186070981 H 0.3325750000 0 C0_0 C -0.3393711352 0.3374470923 -0.9184796281 C2 0.5043514000 1 H1_0 H -0.3587929648 0.1814499726 -0.5438440203 H 0.0677642000 0 H2_0 H -0.3651551389 -0.2258189968 -0.5783132920 H 0.0677642000 0 H3_0 H -0.3753293440 0.1553220503 -0.6062980855 H 0.0677642000 0 H8_0 H -0.3661811116 0.3010155384 -0.7749221252 H 0.1201610000 0 C3_0 C -0.2813367117 -0.0257732649 -0.9063734997 C3 -0.3694294000 2 C7_0 C -0.2934589987 -0.2206403275 -0.7581770988 C3 -0.1393062000 2 N2_0 N -0.3388135362 0.4478530223 -0.9906891056 N -0.4826460000 1 N1_0 N -0.2817344139 0.1358687260 -0.9910986770 N 0.6580224000 2 C4_0 C -0.2658272533 -0.1398189169 -0.8910978602 C3 -0.0094750000 2 C6_0 C -0.2780792588 -0.3352031191 -0.7449565779 C3 -0.1201610000 2 H7_0 H -0.3038825526 -0.2571339674 -0.7045064829 H 0.1201610000 0 O0_0 O -0.2686114313 0.1666377733 -1.0455655836 O1 -0.3770620000 2 O1_0 O -0.2953602844 0.2473528857 -1.0088160704 O1 -0.3770620000 2 C5_0 C -0.2641168192 -0.2956545709 -0.8115049766 C3 -0.1201610000 2 H4_0 H -0.2552029235 -0.0968244251 -0.9430314612 H 0.1201610000 0 H6_0 H -0.2769754061 -0.4527275899 -0.6811424027 H 0.1201610000 0 H5_0 H -0.2520421010 -0.3868507455 -0.8013309711 H 0.1201610000 0 H8_1 H -0.3843932025 -0.3165010879 -0.7111344515 H 0.1201610000 0 C10_1 C -0.3962637818 -0.2155057079 -0.7215980531 C3 -0.1193350000 2 C9_1 C -0.4104904561 -0.2073849826 -0.6531656257 C3 -0.4854364000 2 C11_1 C -0.3990002871 -0.0844702445 -0.8013361459 C3 0.0995224000 2 C0_1 C -0.4110461550 -0.3353464475 -0.5660953702 C2 0.5043514000 1 C8_1 C -0.4242799757 -0.0618223972 -0.6825886076 C3 0.4517458000 2 S0_1 S -0.4193501418 0.0520364457 -0.7937623736 S2 -0.0456008000 3 C1_1 C -0.3871936293 -0.0548178186 -0.8869542380 C4 -0.1639421000 3 N2_1 N -0.4117726312 -0.4460054000 -0.4937942342 N -0.4826460000 1 N0_1 N -0.4391409180 -0.0198902659 -0.6271294179 N -0.5066723000 2 H1_1 H -0.3752662975 -0.1686461689 -0.8793922049 H 0.0677642000 0 H2_1 H -0.3851083517 0.2158004953 -0.9079083175 H 0.0677642000 0 H3_1 H -0.3919519132 -0.1897175377 -0.9408880343 H 0.0677642000 0 C2_1 C -0.4538883934 0.1177171892 -0.6408209282 C3 0.4659746000 2 H0_1 H -0.4397504652 -0.0997056781 -0.5614945092 H 0.3325750000 0 C3_1 C -0.4674462443 0.1423551721 -0.5679377957 C3 -0.3694294000 2 C7_1 C -0.4566981365 0.2409640501 -0.7244241946 C3 -0.1393062000 2 N1_1 N -0.4664918232 0.0249887094 -0.4793437972 N 0.6580224000 2 C4_1 C -0.4826624945 0.2810218154 -0.5809126842 C3 -0.0094750000 2 C6_1 C -0.4717456483 0.3812515734 -0.7352553748 C3 -0.1201610000 2 H7_1 H -0.4470596738 0.2234982585 -0.7828276845 H 0.1201610000 0 O0_1 O -0.4534671519 -0.1242973076 -0.4646476750 O1 -0.3770620000 2 O1_1 O -0.4785593977 0.0694608145 -0.4185493339 O1 -0.3770620000 2 C5_1 C -0.4849142451 0.4019857984 -0.6633859234 C3 -0.1201610000 2 H4_1 H -0.4926020635 0.2854140570 -0.5238573555 H 0.1201610000 0 H6_1 H -0.4732161119 0.4726338760 -0.8012150291 H 0.1201610000 0 H5_1 H -0.4967822609 0.5105626464 -0.6715990614 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_515 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4552737186 _cell_length_b 11.5466964217 _cell_length_c 14.2125547350 _cell_angle_alpha 80.8347641899 _cell_angle_beta 87.2554743964 _cell_angle_gamma 83.0407386760 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4355721323 0.5121203011 0.8229002141 S2 -0.0456008000 3 C8_0 C 0.5295029675 0.4715530185 0.7177259323 C3 0.4517458000 2 C11_0 C 0.4327683881 0.6619410954 0.7800090561 C3 0.0995224000 2 N0_0 N 0.5691877356 0.3593348764 0.6962410659 N -0.5066723000 2 C9_0 C 0.5559981808 0.5723874863 0.6516228572 C3 -0.4854364000 2 C1_0 C 0.3719940202 0.7510475070 0.8433250235 C4 -0.1639421000 3 C10_0 C 0.4990226091 0.6795146475 0.6879799094 C3 -0.1193350000 2 C2_0 C 0.5838521377 0.2510116218 0.7523854453 C3 0.4659746000 2 H0_0 H 0.5968974386 0.3523699179 0.6250814035 H 0.3325750000 0 C0_0 C 0.6404350420 0.5641759689 0.5618308066 C2 0.5043514000 1 H1_0 H 0.4542732882 0.7362970418 0.9072870430 H 0.0677642000 0 H2_0 H 0.2301846712 0.7493195380 0.8675606428 H 0.0677642000 0 H3_0 H 0.3877875537 0.8397019599 0.8049146003 H 0.0677642000 0 H8_0 H 0.5107094721 0.7663103695 0.6468033084 H 0.1201610000 0 C3_0 C 0.6337650067 0.1455966892 0.7109891953 C3 -0.3694294000 2 C7_0 C 0.5550437776 0.2359979607 0.8525217201 C3 -0.1393062000 2 N2_0 N 0.7141185397 0.5526563387 0.4887628888 N -0.4826460000 1 N1_0 N 0.6701845206 0.1470390194 0.6106993624 N 0.6580224000 2 C4_0 C 0.6546468976 0.0342765958 0.7684751019 C3 -0.0094750000 2 C6_0 C 0.5797064199 0.1255880099 0.9075496400 C3 -0.1201610000 2 H7_0 H 0.5161924357 0.3123504731 0.8880723448 H 0.1201610000 0 O0_0 O 0.6589076525 0.2449655077 0.5553160727 O1 -0.3770620000 2 O1_0 O 0.7127549932 0.0517985525 0.5798458406 O1 -0.3770620000 2 C5_0 C 0.6299914576 0.0234013782 0.8661410228 C3 -0.1201610000 2 H4_0 H 0.6937604713 -0.0421632539 0.7331037363 H 0.1201610000 0 H6_0 H 0.5623317222 0.1189597838 0.9846611281 H 0.1201610000 0 H5_0 H 0.6543060264 -0.0627378369 0.9102319650 H 0.1201610000 0 O0_1 O 0.8249174471 0.4580039146 0.9731499343 O1 -0.3770620000 2 N1_1 N 0.8180974199 0.5644217978 0.9319820560 N 0.6580224000 2 O1_1 O 0.7440449764 0.6471448905 0.9719084336 O1 -0.3770620000 2 C3_1 C 0.8958027653 0.5895984457 0.8378014719 C3 -0.3694294000 2 C2_1 C 0.9717422835 0.4988221261 0.7845630697 C3 0.4659746000 2 C4_1 C 0.8934924463 0.7094407594 0.7983816983 C3 -0.0094750000 2 N0_1 N 0.9780753728 0.3823237439 0.8247468782 N -0.5066723000 2 C7_1 C 1.0403363964 0.5358731223 0.6916893700 C3 -0.1393062000 2 C5_1 C 0.9617176040 0.7423329879 0.7072623402 C3 -0.1201610000 2 H4_1 H 0.8397096597 0.7743578209 0.8430830878 H 0.1201610000 0 C8_1 C 1.0379204317 0.2802364316 0.7894316270 C3 0.4517458000 2 H0_1 H 0.9312692379 0.3734865822 0.8951039703 H 0.3325750000 0 C6_1 C 1.0356032589 0.6543493791 0.6540997181 C3 -0.1201610000 2 H7_1 H 1.1040732309 0.4722699233 0.6479869000 H 0.1201610000 0 H5_1 H 0.9593900025 0.8354332217 0.6773812210 H 0.1201610000 0 S0_1 S 1.0892945338 0.2656504289 0.6717835137 S2 -0.0456008000 3 C9_1 C 1.0571284461 0.1688377598 0.8466870641 C3 -0.4854364000 2 H6_1 H 1.0935538342 0.6781509770 0.5826985007 H 0.1201610000 0 C11_1 C 1.1363250574 0.1127723836 0.6980178383 C3 0.0995224000 2 C0_1 C 1.0221264460 0.1543050397 0.9458305222 C2 0.5043514000 1 C10_1 C 1.1126439837 0.0748834711 0.7935382623 C3 -0.1193350000 2 C1_1 C 1.1927329034 0.0425674818 0.6197835001 C4 -0.1639421000 3 N2_1 N 0.9912746773 0.1444681622 1.0281049748 N -0.4826460000 1 H8_1 H 1.1303692059 -0.0171198105 0.8270021564 H 0.1201610000 0 H1_1 H 1.0853521475 0.0481608384 0.5682504498 H 0.0677642000 0 H2_1 H 1.2253924693 -0.0508566719 0.6496415150 H 0.0677642000 0 H3_1 H 1.3129005870 0.0714678546 0.5791797677 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_516 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6912585087 _cell_length_b 10.8299387664 _cell_length_c 14.7307086167 _cell_angle_alpha 77.5497159352 _cell_angle_beta 88.6569650982 _cell_angle_gamma 86.3702670819 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4151058285 0.1911070418 0.7511675490 S2 -0.0456008000 3 C8_0 C 0.5116802600 0.1070230558 0.6743957203 C3 0.4517458000 2 C11_0 C 0.3965267071 0.3311944657 0.6673255343 C3 0.0995224000 2 N0_0 N 0.5689802619 -0.0178524074 0.6943429046 N -0.5066723000 2 C9_0 C 0.5268950167 0.1861183616 0.5858091713 C3 -0.4854364000 2 C1_0 C 0.3265182567 0.4500697322 0.6938195492 C4 -0.1639421000 3 C10_0 C 0.4597512926 0.3128338332 0.5833993521 C3 -0.1193350000 2 C2_0 C 0.5514151808 -0.1121463584 0.7720857975 C3 0.4659746000 2 H0_0 H 0.6270353801 -0.0531388993 0.6401866919 H 0.3325750000 0 C0_0 C 0.6077733139 0.1463840774 0.5092998864 C2 0.5043514000 1 H1_0 H 0.3199287395 0.5274789883 0.6319750803 H 0.0677642000 0 H2_0 H 0.4120826986 0.4778346598 0.7439664336 H 0.0677642000 0 H3_0 H 0.1951638031 0.4406001181 0.7246589801 H 0.0677642000 0 H8_0 H 0.4597508781 0.3870005784 0.5204047224 H 0.1201610000 0 C3_0 C 0.6049380434 -0.2407263215 0.7692795395 C3 -0.3694294000 2 C7_0 C 0.4792375827 -0.0912390645 0.8569901777 C3 -0.1393062000 2 N2_0 N 0.6787517624 0.1156659025 0.4456941518 N -0.4826460000 1 N1_0 N 0.6713951547 -0.2757248891 0.6863820884 N 0.6580224000 2 C4_0 C 0.5893960077 -0.3394798879 0.8480867059 C3 -0.0094750000 2 C6_0 C 0.4641017516 -0.1897428857 0.9335675117 C3 -0.1201610000 2 H7_0 H 0.4330558036 0.0032378664 0.8639922600 H 0.1201610000 0 O0_0 O 0.6837611675 -0.3902886311 0.6827923012 O1 -0.3770620000 2 O1_0 O 0.7147513363 -0.1905412737 0.6178117811 O1 -0.3770620000 2 C5_0 C 0.5204094304 -0.3144731073 0.9300577498 C3 -0.1201610000 2 H4_0 H 0.6354505501 -0.4348927576 0.8428808107 H 0.1201610000 0 H6_0 H 0.4069317742 -0.1695062564 0.9974377810 H 0.1201610000 0 H5_0 H 0.5084122724 -0.3897920727 0.9916445761 H 0.1201610000 0 O0_1 O 0.1717688178 0.2087838828 0.9360198339 O1 -0.3770620000 2 N1_1 N 0.1405559057 0.1300927854 1.0086306313 N 0.6580224000 2 O1_1 O 0.1881039412 0.0136172261 1.0171979826 O1 -0.3770620000 2 C3_1 C 0.0503464276 0.1713563589 1.0841608976 C3 -0.3694294000 2 C2_1 C 0.0125781815 0.0866206333 1.1706448507 C3 0.4659746000 2 C4_1 C 0.0017235666 0.3013571427 1.0700489570 C3 -0.0094750000 2 N0_1 N 0.0627060546 -0.0396662662 1.1839656013 N -0.5066723000 2 C7_1 C -0.0765948119 0.1404802907 1.2390904482 C3 -0.1393062000 2 C5_1 C -0.0826521769 0.3509160964 1.1391320920 C3 -0.1201610000 2 H4_1 H 0.0320179074 0.3604189095 1.0028158159 H 0.1201610000 0 C8_1 C 0.0574160869 -0.1364960401 1.2609449444 C3 0.4517458000 2 H0_1 H 0.1219866805 -0.0605419135 1.1247050450 H 0.3325750000 0 C6_1 C -0.1219794624 0.2689365563 1.2236540407 C3 -0.1201610000 2 H7_1 H -0.1152908092 0.0817612548 1.3050980586 H 0.1201610000 0 H5_1 H -0.1197138844 0.4517931429 1.1275555916 H 0.1201610000 0 S0_1 S -0.0118683243 -0.1249698274 1.3714700559 S2 -0.0456008000 3 C9_1 C 0.1185372569 -0.2614631441 1.2608381664 C3 -0.4854364000 2 H6_1 H -0.1919431303 0.3049017443 1.2786734440 H 0.1201610000 0 C11_1 C 0.0426050298 -0.2838764321 1.4177341788 C3 0.0995224000 2 C0_1 C 0.1887549388 -0.3018940623 1.1822041267 C2 0.5043514000 1 C10_1 C 0.1093846277 -0.3434553140 1.3505841939 C3 -0.1193350000 2 C1_1 C 0.0163879400 -0.3369345643 1.5186738362 C4 -0.1639421000 3 N2_1 N 0.2499850662 -0.3378697640 1.1183295449 N -0.4826460000 1 H8_1 H 0.1552543468 -0.4426847024 1.3634799830 H 0.1201610000 0 H1_1 H 0.0706845534 -0.2774090255 1.5613973398 H 0.0677642000 0 H2_1 H -0.1221341288 -0.3435794242 1.5376048110 H 0.0677642000 0 H3_1 H 0.0813446118 -0.4318806414 1.5369776683 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_517 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8154265204 _cell_length_b 8.3734395314 _cell_length_c 20.6777308089 _cell_angle_alpha 101.1796612207 _cell_angle_beta 80.5655195333 _cell_angle_gamma 116.6099263857 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6858842338 0.7439033368 0.9498884760 S2 -0.0456008000 3 C8_0 C 0.7461004502 0.9558390025 0.9308640633 C3 0.4517458000 2 C11_0 C 0.6650924555 0.6452591433 0.8678099506 C3 0.0995224000 2 N0_0 N 0.7729777420 1.1087967351 0.9748063047 N -0.5066723000 2 C9_0 C 0.7563570216 0.9495088399 0.8620264937 C3 -0.4854364000 2 C1_0 C 0.6139025565 0.4493503916 0.8494063996 C4 -0.1639421000 3 C10_0 C 0.7055402626 0.7714127122 0.8274102466 C3 -0.1193350000 2 C2_0 C 0.7781480485 1.1429948979 1.0421222720 C3 0.4659746000 2 H0_0 H 0.7860253034 1.2199831171 0.9558820439 H 0.3325750000 0 C0_0 C 0.8210455531 1.1023204654 0.8296583509 C2 0.5043514000 1 H1_0 H 0.7423000641 0.4233668895 0.8405522448 H 0.0677642000 0 H2_0 H 0.5408439346 0.4004165298 0.8036679386 H 0.0677642000 0 H3_0 H 0.5181685279 0.3707491098 0.8881674558 H 0.0677642000 0 H8_0 H 0.6970401798 0.7385350591 0.7741715680 H 0.1201610000 0 C3_0 C 0.7893866483 1.3123772871 1.0776959657 C3 -0.3694294000 2 C7_0 C 0.7738715145 1.0175202010 1.0800234314 C3 -0.1393062000 2 N2_0 N 0.8801951762 1.2262220067 0.8005331070 N -0.4826460000 1 N1_0 N 0.7959259661 1.4521503147 1.0454791989 N 0.6580224000 2 C4_0 C 0.7949837148 1.3491063785 1.1467606701 C3 -0.0094750000 2 C6_0 C 0.7779206671 1.0559377249 1.1480922385 C3 -0.1201610000 2 H7_0 H 0.7727527833 0.8895631158 1.0558872046 H 0.1201610000 0 O0_0 O 0.8054849403 1.5960840455 1.0789415621 O1 -0.3770620000 2 O1_0 O 0.7916852295 1.4266262777 0.9830225285 O1 -0.3770620000 2 C5_0 C 0.7887509068 1.2220986691 1.1820388237 C3 -0.1201610000 2 H4_0 H 0.8055258982 1.4798649483 1.1714419097 H 0.1201610000 0 H6_0 H 0.7738322938 0.9538913660 1.1748381417 H 0.1201610000 0 H5_0 H 0.7937657913 1.2520031708 1.2355063960 H 0.1201610000 0 H2_1 H 0.8838824778 0.5683652419 0.7074753539 H 0.0677642000 0 C1_1 C 0.8596897835 0.5793794855 0.6580057227 C4 -0.1639421000 3 C11_1 C 0.9943480708 0.7610981167 0.6397117534 C3 0.0995224000 2 H1_1 H 0.7085686466 0.5536670471 0.6588800255 H 0.0677642000 0 H3_1 H 0.8812421304 0.4721239448 0.6229767449 H 0.0677642000 0 S0_1 S 1.0654794002 0.7905442191 0.5571631139 S2 -0.0456008000 3 C10_1 C 1.0769033143 0.9213157169 0.6797803861 C3 -0.1193350000 2 C8_1 C 1.2134561254 1.0174049335 0.5759208149 C3 0.4517458000 2 C9_1 C 1.2007070112 1.0691488649 0.6446779320 C3 -0.4854364000 2 H8_1 H 1.0501125585 0.9359356279 0.7333725611 H 0.1201610000 0 N0_1 N 1.3346165354 1.1316350065 0.5319826759 N -0.5066723000 2 C0_1 C 1.2982685774 1.2466963193 0.6760557537 C2 0.5043514000 1 C2_1 C 1.3572562276 1.1092858996 0.4641847185 C3 0.4659746000 2 H0_1 H 1.4329205323 1.2569251231 0.5517186452 H 0.3325750000 0 N2_1 N 1.3770788163 1.3934665211 0.7032594404 N -0.4826460000 1 C3_1 C 1.5092088094 1.2471765528 0.4297414542 C3 -0.3694294000 2 C7_1 C 1.2349794504 0.9542107160 0.4246283621 C3 -0.1393062000 2 N1_1 N 1.6449687173 1.4106390963 0.4631464749 N 0.6580224000 2 C4_1 C 1.5327183051 1.2266936013 0.3602418649 C3 -0.0094750000 2 C6_1 C 1.2624945901 0.9358206287 0.3562074986 C3 -0.1201610000 2 H7_1 H 1.1128821595 0.8480586375 0.4476860451 H 0.1201610000 0 O0_1 O 1.6316803202 1.4368821751 0.5260063632 O1 -0.3770620000 2 O1_1 O 1.7751589916 1.5237355592 0.4302813209 O1 -0.3770620000 2 C5_1 C 1.4123774690 1.0718921520 0.3234602914 C3 -0.1201610000 2 H4_1 H 1.6467482023 1.3378346456 0.3369816108 H 0.1201610000 0 H6_1 H 1.1642500447 0.8152307651 0.3272699255 H 0.1201610000 0 H5_1 H 1.4323125710 1.0559510400 0.2696663895 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_518 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.9131606820 _cell_length_b 3.8591299016 _cell_length_c 15.0742653521 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.9436682710 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9118584387 0.3163293717 -0.1256403769 S2 -0.0456008000 3 C8_0 C -0.9024189811 0.1919220731 -0.2298020962 C3 0.4517458000 2 C11_0 C -0.9526606355 0.1870567622 -0.1498057773 C3 0.0995224000 2 N0_0 N -0.8731288547 0.2490881253 -0.2634579431 N -0.5066723000 2 C9_0 C -0.9301410138 0.0518505434 -0.2809107111 C3 -0.4854364000 2 C1_0 C -0.9761361179 0.2179732813 -0.0819336243 C4 -0.1639421000 3 C10_0 C -0.9585395918 0.0539877750 -0.2343917984 C3 -0.1193350000 2 C2_0 C -0.8423517299 0.3141575278 -0.2195082268 C3 0.4659746000 2 H0_0 H -0.8738584863 0.2728465080 -0.3320109066 H 0.3325750000 0 C0_0 C -0.9290225337 -0.0840684953 -0.3671663968 C2 0.5043514000 1 H1_0 H -0.9996496710 0.0957436793 -0.1073540339 H 0.0677642000 0 H2_0 H -0.9808809120 0.4895068388 -0.0658969410 H 0.0677642000 0 H3_0 H -0.9662921924 0.0899088353 -0.0193031242 H 0.0677642000 0 H8_0 H -0.9823235992 -0.0481991225 -0.2624670193 H 0.1201610000 0 C3_0 C -0.8168023848 0.4473520014 -0.2669222085 C3 -0.3694294000 2 C7_0 C -0.8341698685 0.2522247314 -0.1271551114 C3 -0.1393062000 2 N2_0 N -0.9276040722 -0.2031450694 -0.4381013615 N -0.4826460000 1 N1_0 N -0.8219874028 0.5269065506 -0.3606561175 N 0.6580224000 2 C4_0 C -0.7851723132 0.5106934207 -0.2226552708 C3 -0.0094750000 2 C6_0 C -0.8028401449 0.3175135202 -0.0848313672 C3 -0.1201610000 2 H7_0 H -0.8523263013 0.1405590170 -0.0883171454 H 0.1201610000 0 O0_0 O -0.8480905984 0.4249434667 -0.4067581387 O1 -0.3770620000 2 O1_0 O -0.8005605522 0.6949035680 -0.3944960628 O1 -0.3770620000 2 C5_0 C -0.7780052586 0.4480790292 -0.1322390537 C3 -0.1201610000 2 H4_0 H -0.7667088912 0.6054163562 -0.2627831553 H 0.1201610000 0 H6_0 H -0.7976089406 0.2599158532 -0.0138920292 H 0.1201610000 0 H5_0 H -0.7533106495 0.4953288157 -0.0985853885 H 0.1201610000 0 H2_1 H -0.7489814510 0.3952048161 0.1167146519 H 0.0677642000 0 C1_1 C -0.7254651540 0.2761397213 0.1054203974 C4 -0.1639421000 3 C11_1 C -0.7016126524 0.3089335627 0.1879852120 C3 0.0995224000 2 H1_1 H -0.7300348978 0.0044224828 0.0861841966 H 0.0677642000 0 H3_1 H -0.7160243162 0.4068487480 0.0489514356 H 0.0677642000 0 S0_1 S -0.6609648234 0.1741918357 0.1900344727 S2 -0.0456008000 3 C10_1 C -0.7069462356 0.4436845216 0.2689166935 C3 -0.1193350000 2 C8_1 C -0.6510261540 0.2944737276 0.3004330320 C3 0.4517458000 2 C9_1 C -0.6784913523 0.4413073463 0.3336864491 C3 -0.4854364000 2 H8_1 H -0.7306156045 0.5427286358 0.2830798247 H 0.1201610000 0 N0_1 N -0.6215324399 0.2506033111 0.3528371785 N -0.5066723000 2 C0_1 C -0.6773776689 0.5787443851 0.4204606168 C2 0.5043514000 1 C2_1 C -0.5923135226 0.1067669204 0.3358747919 C3 0.4659746000 2 H0_1 H -0.6206900001 0.3228293118 0.4193842223 H 0.3325750000 0 N2_1 N -0.6761376305 0.6999269652 0.4920959976 N -0.4826460000 1 C3_1 C -0.5660095389 0.0643058653 0.4072112245 C3 -0.3694294000 2 C7_1 C -0.5862216349 -0.0048516458 0.2501332718 C3 -0.1393062000 2 N1_1 N -0.5680146337 0.1855637771 0.4963667507 N 0.6580224000 2 C4_1 C -0.5362724866 -0.0931523637 0.3915922420 C3 -0.0094750000 2 C6_1 C -0.5566319945 -0.1571291718 0.2361837535 C3 -0.1201610000 2 H7_1 H -0.6045869468 0.0342149587 0.1925895404 H 0.1201610000 0 O0_1 O -0.5439983213 0.1440772208 0.5546820947 O1 -0.3770620000 2 O1_1 O -0.5939269967 0.3373617089 0.5142501220 O1 -0.3770620000 2 C5_1 C -0.5314885502 -0.2052763043 0.3071669302 C3 -0.1201610000 2 H4_1 H -0.5170560988 -0.1233229583 0.4474047093 H 0.1201610000 0 H6_1 H -0.5530692073 -0.2388439379 0.1688285423 H 0.1201610000 0 H5_1 H -0.5083366436 -0.3278457624 0.2964134685 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_519 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.2386903903 _cell_length_b 15.1566785960 _cell_length_c 43.9631267731 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0335468056 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1908493482 -0.4236913294 0.5389028632 S2 -0.0456008000 3 C8_0 C -0.0920657741 -0.3447423141 0.5176411531 C3 0.4517458000 2 C11_0 C -0.1175851447 -0.3709603191 0.5733863196 C3 0.0995224000 2 N0_0 N -0.0948195141 -0.3414887459 0.4865064428 N -0.5066723000 2 C9_0 C -0.0060352924 -0.2790915984 0.5370367174 C3 -0.4854364000 2 C1_0 C -0.1621721147 -0.4085365362 0.6029589183 C4 -0.1639421000 3 C10_0 C -0.0218689967 -0.2954326553 0.5685764632 C3 -0.1193350000 2 C2_0 C -0.1641406460 -0.3973062822 0.4634232210 C3 0.4659746000 2 H0_0 H -0.0293226858 -0.2876740521 0.4778888260 H 0.3325750000 0 C0_0 C 0.0802366092 -0.2046731121 0.5257761599 C2 0.5043514000 1 H1_0 H -0.1169494048 -0.4775722186 0.6058487451 H 0.0677642000 0 H2_0 H -0.3122369926 -0.4058203172 0.6047512249 H 0.0677642000 0 H3_0 H -0.0897339662 -0.3701044669 0.6219511642 H 0.0677642000 0 H8_0 H 0.0354169052 -0.2517759674 0.5869784037 H 0.1201610000 0 C3_0 C -0.1499273009 -0.3741253589 0.4320873508 C3 -0.3694294000 2 C7_0 C -0.2515150754 -0.4783649418 0.4686021953 C3 -0.1393062000 2 N2_0 N 0.1478343954 -0.1425268618 0.5157752144 N -0.4826460000 1 N1_0 N -0.0643017125 -0.2941120274 0.4236259180 N 0.6580224000 2 C4_0 C -0.2230024585 -0.4298491136 0.4079578043 C3 -0.0094750000 2 C6_0 C -0.3208608805 -0.5325224860 0.4445731808 C3 -0.1201610000 2 H7_0 H -0.2646346937 -0.5008362217 0.4917352957 H 0.1201610000 0 O0_0 O -0.0611121252 -0.2765030998 0.3959683583 O1 -0.3770620000 2 O1_0 O 0.0069233465 -0.2418513744 0.4443671667 O1 -0.3770620000 2 C5_0 C -0.3080363445 -0.5083176485 0.4140433417 C3 -0.1201610000 2 H4_0 H -0.2108648782 -0.4095753593 0.3845418950 H 0.1201610000 0 H6_0 H -0.3842727498 -0.5951762354 0.4496354665 H 0.1201610000 0 H5_0 H -0.3634728449 -0.5510302482 0.3951952603 H 0.1201610000 0 H3_1 H -0.2838965742 -0.6439193021 0.6139680877 H 0.0677642000 0 C1_1 C -0.2916295057 -0.6259687213 0.6379612958 C4 -0.1639421000 3 C11_1 C -0.2810582272 -0.7070749488 0.6573133961 C3 0.0995224000 2 H1_1 H -0.1747560540 -0.5814732444 0.6453882043 H 0.0677642000 0 H2_1 H -0.4205827389 -0.5889300605 0.6395082278 H 0.0677642000 0 S0_1 S -0.3006194736 -0.6993447417 0.6961512391 S2 -0.0456008000 3 C10_1 C -0.2458315491 -0.7921319217 0.6493585624 C3 -0.1193350000 2 C8_1 C -0.2560541487 -0.8100777026 0.7023491742 C3 0.4517458000 2 C9_1 C -0.2315125520 -0.8520553197 0.6746751531 C3 -0.4854364000 2 H8_1 H -0.2210384842 -0.8112573875 0.6263606494 H 0.1201610000 0 N0_1 N -0.2510678061 -0.8532513951 0.7298989253 N -0.5066723000 2 C0_1 C -0.1901297908 -0.9423527677 0.6722663817 C2 0.5043514000 1 C2_1 C -0.2428595957 -0.8203129526 0.7591873851 C3 0.4659746000 2 H0_1 H -0.2554214554 -0.9213629684 0.7295012992 H 0.3325750000 0 N2_1 N -0.1541598831 -1.0172249573 0.6697149617 N -0.4826460000 1 C3_1 C -0.2705340722 -0.8772127341 0.7842175923 C3 -0.3694294000 2 C7_1 C -0.2084975549 -0.7305286671 0.7663728957 C3 -0.1393062000 2 N1_1 N -0.3145322745 -0.9691007799 0.7800397496 N 0.6580224000 2 C4_1 C -0.2605857190 -0.8446342024 0.8142958493 C3 -0.0094750000 2 C6_1 C -0.1978005251 -0.6997992037 0.7962134167 C3 -0.1201610000 2 H7_1 H -0.1843052711 -0.6837568082 0.7485247460 H 0.1201610000 0 O0_1 O -0.3809119105 -1.0095728939 0.8008570799 O1 -0.3770620000 2 O1_1 O -0.2869448631 -1.0063479926 0.7552116604 O1 -0.3770620000 2 C5_1 C -0.2233399314 -0.7566950820 0.8205444192 C3 -0.1201610000 2 H4_1 H -0.2815996684 -0.8915489733 0.8322493752 H 0.1201610000 0 H6_1 H -0.1683482218 -0.6301909737 0.8006031877 H 0.1201610000 0 H5_1 H -0.2125342995 -0.7322006206 0.8439618946 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_520 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.2255855714 _cell_length_b 4.1793965838 _cell_length_c 35.8843089125 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.8326362072 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8382138959 0.5841104078 0.0584641987 S2 -0.0456008000 3 C8_0 C -0.7638808874 0.8105369361 0.1014684755 C3 0.4517458000 2 C11_0 C -0.9010766759 0.5300685159 0.0812921194 C3 0.0995224000 2 N0_0 N -0.6953615760 0.9413466010 0.1001949454 N -0.5066723000 2 C9_0 C -0.7878496210 0.8441075815 0.1325388492 C3 -0.4854364000 2 C1_0 C -0.9827972703 0.3472357425 0.0575647902 C4 -0.1639421000 3 C10_0 C -0.8657783843 0.6806256185 0.1207451115 C3 -0.1193350000 2 C2_0 C -0.6111953806 0.9419273069 0.1325923959 C3 0.4659746000 2 H0_0 H -0.7065290270 1.0515610259 0.0721229095 H 0.3325750000 0 C0_0 C -0.7423255797 1.0357738286 0.1699417492 C2 0.5043514000 1 H1_0 H -0.9794405880 0.1551940880 0.0376288115 H 0.0677642000 0 H2_0 H -1.0365194987 0.5047858168 0.0363375374 H 0.0677642000 0 H3_0 H -0.9976120898 0.2392885730 0.0808000237 H 0.0677642000 0 H8_0 H -0.8950967393 0.6794279648 0.1405901421 H 0.1201610000 0 C3_0 C -0.5476385471 1.1122358188 0.1282613755 C3 -0.3694294000 2 C7_0 C -0.5826083013 0.7684987461 0.1715617870 C3 -0.1393062000 2 N2_0 N -0.7044443238 1.1983581423 0.2005955567 N -0.4826460000 1 N1_0 N -0.5684621944 1.3022541963 0.0910636040 N 0.6580224000 2 C4_0 C -0.4611388748 1.1047301850 0.1615410022 C3 -0.0094750000 2 C6_0 C -0.4975943898 0.7683857725 0.2039842926 C3 -0.1201610000 2 H7_0 H -0.6285666795 0.6290339614 0.1755614527 H 0.1201610000 0 O0_0 O -0.5111836737 1.4596801862 0.0899613131 O1 -0.3770620000 2 O1_0 O -0.6450699627 1.3116596254 0.0598551768 O1 -0.3770620000 2 C5_0 C -0.4358968353 0.9373777777 0.1993201854 C3 -0.1201610000 2 H4_0 H -0.4159057386 1.2397433931 0.1565018076 H 0.1201610000 0 H6_0 H -0.4774874972 0.6307479860 0.2335056270 H 0.1201610000 0 H5_0 H -0.3696305133 0.9334332080 0.2257004942 H 0.1201610000 0 O1_1 O -0.8124487455 0.9935801913 -0.0081745305 O1 -0.3770620000 2 N1_1 N -0.8131806872 1.1030500975 -0.0406281792 N 0.6580224000 2 O0_1 O -0.8747259183 1.2733651349 -0.0682118971 O1 -0.3770620000 2 C3_1 C -0.7431449703 1.0360611055 -0.0471232643 C3 -0.3694294000 2 C2_1 C -0.7396212250 1.1564025432 -0.0836343791 C3 0.4659746000 2 C4_1 C -0.6768368293 0.8473293064 -0.0154133218 C3 -0.0094750000 2 N0_1 N -0.8056571847 1.3380972308 -0.1143906212 N -0.5066723000 2 C7_1 C -0.6662010872 1.0787947700 -0.0855101854 C3 -0.1393062000 2 C5_1 C -0.6060673685 0.7758680083 -0.0184058989 C3 -0.1201610000 2 H4_1 H -0.6825378832 0.7559681627 0.0113478637 H 0.1201610000 0 C8_1 C -0.8223160407 1.4648255695 -0.1530958657 C3 0.4517458000 2 H0_1 H -0.8525298010 1.3681924534 -0.1062901215 H 0.3325750000 0 C6_1 C -0.6011618160 0.8938879614 -0.0536955389 C3 -0.1201610000 2 H7_1 H -0.6589486422 1.1695546921 -0.1118338569 H 0.1201610000 0 H5_1 H -0.5554240727 0.6290553356 0.0066157555 H 0.1201610000 0 S0_1 S -0.7608344891 1.4342378855 -0.1770382414 S2 -0.0456008000 3 C9_1 C -0.8968238036 1.6405038264 -0.1801641858 C3 -0.4854364000 2 H6_1 H -0.5459981932 0.8388261419 -0.0567076403 H 0.1201610000 0 C11_1 C -0.8337829521 1.6476960157 -0.2229671440 C3 0.0995224000 2 C0_1 C -0.9588716171 1.7093444055 -0.1689866212 C2 0.5043514000 1 C10_1 C -0.9019255944 1.7409525509 -0.2195224346 C3 -0.1193350000 2 C1_1 C -0.8172044567 1.7095159673 -0.2588803014 C4 -0.1639421000 3 N2_1 N -1.0101065549 1.7656286222 -0.1594072764 N -0.4826460000 1 H8_1 H -0.9547791899 1.8814892933 -0.2442110591 H 0.1201610000 0 H1_1 H -0.8693406940 1.8548793789 -0.2839068558 H 0.0677642000 0 H2_1 H -0.7570490501 1.8393974934 -0.2478332129 H 0.0677642000 0 H3_1 H -0.8136950579 1.4870166293 -0.2741634718 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_521 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.8001626793 _cell_length_b 3.9067595568 _cell_length_c 29.8098605580 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9115048689 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4087978638 -0.1053995565 0.7781654380 S2 -0.0456008000 3 C8_0 C -0.3980477123 0.0136623572 0.7225371157 C3 0.4517458000 2 C11_0 C -0.4487110740 0.0517529022 0.7794866524 C3 0.0995224000 2 N0_0 N -0.3686899783 -0.0428859785 0.6959551141 N -0.5066723000 2 C9_0 C -0.4246915278 0.1797066075 0.7060813379 C3 -0.4854364000 2 C1_0 C -0.4728496107 0.0173066931 0.8212513701 C4 -0.1639421000 3 C10_0 C -0.4531418177 0.1976325952 0.7389113714 C3 -0.1193350000 2 C2_0 C -0.3400829058 -0.1997831452 0.7042193023 C3 0.4659746000 2 H0_0 H -0.3670541204 0.0420013281 0.6627392905 H 0.3325750000 0 C0_0 C -0.4229577870 0.3189068428 0.6623084317 C2 0.5043514000 1 H1_0 H -0.4798165189 0.2690691015 0.8358259934 H 0.0677642000 0 H2_0 H -0.4623077159 -0.1311614673 0.8471543527 H 0.0677642000 0 H3_0 H -0.4955039856 -0.1111952120 0.8135998414 H 0.0677642000 0 H8_0 H -0.4758411207 0.3210045063 0.7319938287 H 0.1201610000 0 C3_0 C -0.3130171178 -0.2269808042 0.6687251689 C3 -0.3694294000 2 C7_0 C -0.3353030914 -0.3412121099 0.7465656937 C3 -0.1393062000 2 N2_0 N -0.4213487826 0.4408363552 0.6261836258 N -0.4826460000 1 N1_0 N -0.3142448073 -0.0922515217 0.6242208905 N 0.6580224000 2 C4_0 C -0.2832910058 -0.3840867607 0.6766262627 C3 -0.0094750000 2 C6_0 C -0.3059566548 -0.4995758527 0.7534122309 C3 -0.1201610000 2 H7_0 H -0.3548085226 -0.3266537248 0.7748516681 H 0.1201610000 0 O0_0 O -0.3399700497 0.0627156692 0.6152640292 O1 -0.3770620000 2 O1_0 O -0.2898191992 -0.1273960710 0.5950254824 O1 -0.3770620000 2 C5_0 C -0.2795931678 -0.5200514670 0.7184264819 C3 -0.1201610000 2 H4_0 H -0.2632726731 -0.3950876869 0.6490176877 H 0.1201610000 0 H6_0 H -0.3036106686 -0.6097104730 0.7864530566 H 0.1201610000 0 H5_0 H -0.2564472131 -0.6426108520 0.7238006339 H 0.1201610000 0 N2_1 N -0.4252883239 -0.4986226553 0.8789236691 N -0.4826460000 1 C0_1 C -0.4270662176 -0.6242225302 0.9148422232 C2 0.5043514000 1 C9_1 C -0.4282152305 -0.7684978351 0.9582453322 C3 -0.4854364000 2 C8_1 C -0.4005489173 -0.9194763685 0.9740011981 C3 0.4517458000 2 C10_1 C -0.4565442945 -0.7703523942 0.9915086111 C3 -0.1193350000 2 S0_1 S -0.4100593906 -1.0481986754 1.0294893533 S2 -0.0456008000 3 N0_1 N -0.3711892185 -0.9614572044 0.9468502655 N -0.5066723000 2 C11_1 C -0.4508219332 -0.9123891737 1.0317719684 C3 0.0995224000 2 H8_1 H -0.4803441006 -0.6677010847 0.9853365239 H 0.1201610000 0 C2_1 C -0.3418229695 -1.1060026651 0.9546028197 C3 0.4659746000 2 H0_1 H -0.3706095286 -0.8872834608 0.9133180724 H 0.3325750000 0 C1_1 C -0.4742625105 -0.9523585852 1.0739542308 C4 -0.1639421000 3 C3_1 C -0.3157760697 -1.1471823876 0.9179631130 C3 -0.3694294000 2 C7_1 C -0.3352974935 -1.2190776404 0.9976425774 C3 -0.1393062000 2 H1_1 H -0.4651200001 -0.8185556462 1.1023739717 H 0.0677642000 0 H2_1 H -0.4776553887 -1.2221675293 1.0838176814 H 0.0677642000 0 H3_1 H -0.4984374606 -0.8462908770 1.0687914355 H 0.0677642000 0 N1_1 N -0.3182058906 -1.0237070300 0.8731721362 N 0.6580224000 2 C4_1 C -0.2858632637 -1.3049631732 0.9250085593 C3 -0.0094750000 2 C6_1 C -0.3055552802 -1.3716815660 1.0038420957 C3 -0.1201610000 2 H7_1 H -0.3533703859 -1.1802439482 1.0271872553 H 0.1201610000 0 O0_1 O -0.2943475198 -1.0626541680 0.8431446390 O1 -0.3770620000 2 O1_1 O -0.3442766696 -0.8721858117 0.8648293958 O1 -0.3770620000 2 C5_1 C -0.2806947477 -1.4190809465 0.9673755618 C3 -0.1201610000 2 H4_1 H -0.2668800302 -1.3342008032 0.8963173071 H 0.1201610000 0 H6_1 H -0.3016014948 -1.4531534389 1.0377138064 H 0.1201610000 0 H5_1 H -0.2573597285 -1.5404014059 0.9720452565 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_522 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.8886160641 _cell_length_b 3.9038843563 _cell_length_c 17.3518374754 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.1866260428 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7790599751 0.1548286170 -0.5282249235 S2 -0.0456008000 3 C8_0 C -0.7999704827 0.1942644035 -0.6292888187 C3 0.4517458000 2 C11_0 C -0.8670022319 -0.0288800050 -0.5249105692 C3 0.0995224000 2 N0_0 N -0.7531446880 0.3145062535 -0.6775707028 N -0.5066723000 2 C9_0 C -0.8732672640 0.0671698260 -0.6587564511 C3 -0.4854364000 2 C1_0 C -0.8863216784 -0.1359536352 -0.4488184268 C4 -0.1639421000 3 C10_0 C -0.9103746713 -0.0583450047 -0.5987807176 C3 -0.1193350000 2 C2_0 C -0.6833333581 0.4680605956 -0.6619656584 C3 0.4659746000 2 H0_0 H -0.7722521842 0.2824184988 -0.7374750190 H 0.3325750000 0 C0_0 C -0.9053748515 0.0635436011 -0.7395580181 C2 0.5043514000 1 H1_0 H -0.8924406219 0.0827375979 -0.4106736801 H 0.0677642000 0 H2_0 H -0.8426523813 -0.3044504140 -0.4152608880 H 0.0677642000 0 H3_0 H -0.9404002862 -0.2765158232 -0.4599642394 H 0.0677642000 0 H8_0 H -0.9671263278 -0.1707358145 -0.6115738900 H 0.1201610000 0 C3_0 C -0.6449567924 0.5574714495 -0.7246376796 C3 -0.3694294000 2 C7_0 C -0.6451459763 0.5507206029 -0.5848249406 C3 -0.1393062000 2 N2_0 N -0.9307424070 0.0621057594 -0.8070126326 N -0.4826460000 1 N1_0 N -0.6767152210 0.4913519512 -0.8057641349 N 0.6580224000 2 C4_0 C -0.5726599399 0.7127413545 -0.7085473831 C3 -0.0094750000 2 C6_0 C -0.5740581698 0.7026625604 -0.5707117036 C3 -0.1201610000 2 H7_0 H -0.6723908811 0.4986399252 -0.5352537434 H 0.1201610000 0 O0_0 O -0.7402252121 0.3371154931 -0.8231715486 O1 -0.3770620000 2 O1_0 O -0.6414108770 0.5846840398 -0.8574868964 O1 -0.3770620000 2 C5_0 C -0.5363478569 0.7820607174 -0.6324220000 C3 -0.1201610000 2 H4_0 H -0.5466349461 0.7759367703 -0.7584291399 H 0.1201610000 0 H6_0 H -0.5475716526 0.7613682619 -0.5101400038 H 0.1201610000 0 H5_0 H -0.4798761900 0.8980882139 -0.6212076330 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_523 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 82.2121212247 _cell_length_b 3.8988784097 _cell_length_c 14.9999865633 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9762710880 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2935631348 0.4240478914 -0.8147121157 S2 -0.0456008000 3 C8_0 C -0.2983350453 0.5476360045 -0.7040329994 C3 0.4517458000 2 C11_0 C -0.2734587906 0.5670936799 -0.8189140258 C3 0.0995224000 2 N0_0 N -0.3128591649 0.5011108566 -0.6500959603 N -0.5066723000 2 C9_0 C -0.2847009001 0.7017642435 -0.6723758494 C3 -0.4854364000 2 C1_0 C -0.2618061216 0.5329984681 -0.9026916262 C4 -0.1639421000 3 C10_0 C -0.2706791333 0.7078607246 -0.7386043555 C3 -0.1193350000 2 C2_0 C -0.3273892330 0.3544898621 -0.6656827291 C3 0.4659746000 2 H0_0 H -0.3131807186 0.5762366647 -0.5835207612 H 0.3325750000 0 C0_0 C -0.2853779144 0.8409556345 -0.5854618889 C2 0.5043514000 1 H1_0 H -0.2667904295 0.6538540607 -0.9596645197 H 0.0677642000 0 H2_0 H -0.2592995194 0.2633132023 -0.9205519343 H 0.0677642000 0 H3_0 H -0.2501642929 0.6582538951 -0.8935301642 H 0.0677642000 0 H8_0 H -0.2589886240 0.8186227633 -0.7269303016 H 0.1201610000 0 C3_0 C -0.3403633978 0.3144439530 -0.5931666922 C3 -0.3694294000 2 C7_0 C -0.3305257176 0.2379862787 -0.7511273080 C3 -0.1393062000 2 N2_0 N -0.2863437796 0.9610951577 -0.5133778702 N -0.4826460000 1 N1_0 N -0.3393007913 0.4417874310 -0.5043226736 N 0.6580224000 2 C4_0 C -0.3551407328 0.1543891515 -0.6073433291 C3 -0.0094750000 2 C6_0 C -0.3452298551 0.0833123968 -0.7636717945 C3 -0.1201610000 2 H7_0 H -0.3215041754 0.2751725949 -0.8096339273 H 0.1201610000 0 O0_0 O -0.3263686013 0.5935799464 -0.4875597221 O1 -0.3770620000 2 O1_0 O -0.3512364409 0.4056206904 -0.4452064458 O1 -0.3770620000 2 C5_0 C -0.3576200672 0.0372475430 -0.6914659192 C3 -0.1201610000 2 H4_0 H -0.3646075539 0.1263509420 -0.5506313138 H 0.1201610000 0 H6_0 H -0.3470806631 -0.0020410714 -0.8308666136 H 0.1201610000 0 H5_0 H -0.3691261323 -0.0872007258 -0.7010704850 H 0.1201610000 0 H5_1 H -0.3774160206 0.4135610129 -0.7943783002 H 0.1201610000 0 C5_1 C -0.3888573604 0.5396335164 -0.8045106263 C3 -0.1201610000 2 C4_1 C -0.3912300055 0.6548813137 -0.8889645463 C3 -0.0094750000 2 C6_1 C -0.4012734524 0.5895580602 -0.7326214961 C3 -0.1201610000 2 C3_1 C -0.4059271102 0.8169944871 -0.9037617209 C3 -0.3694294000 2 H4_1 H -0.3817417414 0.6237090086 -0.9454549326 H 0.1201610000 0 C7_1 C -0.4158936316 0.7464981316 -0.7457657316 C3 -0.1393062000 2 H6_1 H -0.3995025872 0.5056271676 -0.6651954585 H 0.1201610000 0 N1_1 N -0.4069040325 0.9412744813 -0.9929581625 N 0.6580224000 2 C2_1 C -0.4189180617 0.8614074926 -0.8315376119 C3 0.4659746000 2 H7_1 H -0.4249256131 0.7871542370 -0.6874742698 H 0.1201610000 0 O0_1 O -0.4197218987 1.0965831044 -1.0101349948 O1 -0.3770620000 2 O1_1 O -0.3950138087 0.8989010943 -1.0520209674 O1 -0.3770620000 2 N0_1 N -0.4333575030 1.0106406217 -0.8476724893 N -0.5066723000 2 C8_1 C -0.4479337191 1.0582758406 -0.7942947031 C3 0.4517458000 2 H0_1 H -0.4329313712 1.0855077848 -0.9143191570 H 0.3325750000 0 S0_1 S -0.4529380953 0.9308472876 -0.6840626340 S2 -0.0456008000 3 C9_1 C -0.4614598140 1.2149221928 -0.8263606573 C3 -0.4854364000 2 C11_1 C -0.4730365952 1.0739764422 -0.6806771229 C3 0.0995224000 2 C0_1 C -0.4608050703 1.3526357605 -0.9134434079 C2 0.5043514000 1 C10_1 C -0.4755771189 1.2195567984 -0.7607994566 C3 -0.1193350000 2 C1_1 C -0.4848601032 1.0323288238 -0.5977334073 C4 -0.1639421000 3 N2_1 N -0.4600037903 1.4702790896 -0.9857565914 N -0.4826460000 1 H8_1 H -0.4871242964 1.3341784527 -0.7734533522 H 0.1201610000 0 H1_1 H -0.4967913510 1.1402280373 -0.6086633182 H 0.0677642000 0 H2_1 H -0.4866297052 0.7611700403 -0.5792117558 H 0.0677642000 0 H3_1 H -0.4804544906 1.1632368137 -0.5403781345 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_524 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.8813559306 _cell_length_b 3.8545693282 _cell_length_c 15.0619485512 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.7844518496 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4225107321 1.0731529775 0.5817547641 S2 -0.0456008000 3 C8_0 C 0.4125393342 0.9520416649 0.6976911640 C3 0.4517458000 2 C11_0 C 0.4631258208 0.9416826359 0.5573653604 C3 0.0995224000 2 N0_0 N 0.3829434671 0.9908307598 0.7664237033 N -0.5066723000 2 C9_0 C 0.4399648539 0.8075917040 0.7159417905 C3 -0.4854364000 2 C1_0 C 0.4869805586 0.9770888842 0.4616039687 C4 -0.1639421000 3 C10_0 C 0.4684221550 0.8073446985 0.6355190328 C3 -0.1193350000 2 C2_0 C 0.3537222656 1.1311790265 0.7658328307 C3 0.4659746000 2 H0_0 H 0.3819772511 0.9130936938 0.8332195500 H 0.3325750000 0 C0_0 C 0.4387230821 0.6700070921 0.8035439852 C2 0.5043514000 1 H1_0 H 0.5104092737 0.8573586768 0.4596590938 H 0.0677642000 0 H2_0 H 0.4915771771 1.2496883576 0.4404337429 H 0.0677642000 0 H3_0 H 0.4776316017 0.8483338703 0.4099384060 H 0.0677642000 0 H8_0 H 0.4920919731 0.7110819543 0.6367172267 H 0.1201610000 0 C3_0 C 0.3271700730 1.1629883239 0.8516431100 C3 -0.3694294000 2 C7_0 C 0.3477977695 1.2509619560 0.6838194049 C3 -0.1393062000 2 N2_0 N 0.4371892162 0.5489622149 0.8761730818 N -0.4826460000 1 N1_0 N 0.3292038206 1.0408924238 0.9395778451 N 0.6580224000 2 C4_0 C 0.2971768930 1.3130001599 0.8526579496 C3 -0.0094750000 2 C6_0 C 0.3180949473 1.3975747427 0.6864878642 C3 -0.1201610000 2 H7_0 H 0.3665179524 1.2239466791 0.6161708451 H 0.1201610000 0 O0_0 O 0.3052203568 1.0831163366 1.0115612494 O1 -0.3770620000 2 O1_0 O 0.3550762817 0.8885040984 0.9428222164 O1 -0.3770620000 2 C5_0 C 0.2924620255 1.4308776430 0.7712973616 C3 -0.1201610000 2 H4_0 H 0.2779879369 1.3320628478 0.9196975150 H 0.1201610000 0 H6_0 H 0.3147879599 1.4866439355 0.6213963123 H 0.1201610000 0 H5_0 H 0.2691642970 1.5474973890 0.7729215427 H 0.1201610000 0 H4_1 H 0.5280462602 1.3604439221 0.5710448347 H 0.1201610000 0 C4_1 C 0.5465659188 1.2615249283 0.5998788842 C3 -0.0094750000 2 C3_1 C 0.5779104853 1.1983501802 0.5367116833 C3 -0.3694294000 2 C5_1 C 0.5397992875 1.1945193985 0.6939873802 C3 -0.1201610000 2 N1_1 N 0.5826703338 1.2828689449 0.4406982525 N 0.6580224000 2 C2_1 C 0.6036012762 1.0605443753 0.5683715758 C3 0.4659746000 2 C6_1 C 0.5647746179 1.0589767997 0.7260962783 C3 -0.1201610000 2 H5_1 H 0.5153416168 1.2425922697 0.7423767337 H 0.1201610000 0 O0_1 O 0.6085735163 1.1845301557 0.3789910231 O1 -0.3770620000 2 O1_1 O 0.5610655539 1.4520488629 0.4200831519 O1 -0.3770620000 2 N0_1 N 0.6341380925 0.9955023271 0.5062659122 N -0.5066723000 2 C7_1 C 0.5957831828 0.9939082538 0.6651642588 C3 -0.1393062000 2 H6_1 H 0.5598787308 0.9974817603 0.7996900904 H 0.1201610000 0 C8_1 C 0.6633782925 0.9301257281 0.5229626298 C3 0.4517458000 2 H0_1 H 0.6347198953 1.0240566933 0.4375088656 H 0.3325750000 0 H7_1 H 0.6140477435 0.8789627536 0.6927124037 H 0.1201610000 0 S0_1 S 0.6733177823 1.0519885272 0.6212248889 S2 -0.0456008000 3 C9_1 C 0.6906166731 0.7839795026 0.4561488412 C3 -0.4854364000 2 C11_1 C 0.7137093127 0.9139339223 0.5738180395 C3 0.0995224000 2 C0_1 C 0.6892391189 0.6545317309 0.3700453843 C2 0.5043514000 1 C10_1 C 0.7190348100 0.7779707742 0.4863175227 C3 -0.1193350000 2 C1_1 C 0.7373669866 0.9436805074 0.6277823959 C4 -0.1639421000 3 N2_1 N 0.6875934058 0.5435187557 0.2992417209 N -0.4826460000 1 H8_1 H 0.7423607476 0.6666748133 0.4449603065 H 0.1201610000 0 H1_1 H 0.7608164070 0.8250367360 0.5878450122 H 0.0677642000 0 H2_1 H 0.7278040503 0.8116733898 0.6955378870 H 0.0677642000 0 H3_1 H 0.7419133859 1.2157426086 0.6414894342 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_525 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9511569382 _cell_length_b 83.5273266240 _cell_length_c 7.2207057369 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.9390246220 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9852255891 0.7024832881 0.1596371078 S2 -0.0456008000 3 C8_0 C -1.1447227688 0.6975525473 0.3750817759 C3 0.4517458000 2 C11_0 C -1.1063782454 0.7224126006 0.1811815210 C3 0.0995224000 2 N0_0 N -1.1290284146 0.6830085800 0.4624160047 N -0.5066723000 2 C9_0 C -1.2959765720 0.7109751874 0.4580850098 C3 -0.4854364000 2 C1_0 C -1.0278731739 0.7343928657 0.0342131345 C4 -0.1639421000 3 C10_0 C -1.2707246860 0.7249495892 0.3454780078 C3 -0.1193350000 2 C2_0 C -0.9946277184 0.6685625951 0.4109853806 C3 0.4659746000 2 H0_0 H -1.2304048729 0.6824369711 0.5950445968 H 0.3325750000 0 C0_0 C -1.4565099355 0.7103635744 0.6319678254 C2 0.5043514000 1 H1_0 H -1.1664741234 0.7318747763 -0.0944701073 H 0.0677642000 0 H2_0 H -0.7576578640 0.7344086607 -0.0011572977 H 0.0677642000 0 H3_0 H -1.0970711532 0.7463641483 0.0842756815 H 0.0677642000 0 H8_0 H -1.3747496920 0.7364877433 0.3858400583 H 0.1201610000 0 C3_0 C -1.0087896111 0.6552358021 0.5364946863 C3 -0.3694294000 2 C7_0 C -0.8389801534 0.6658225898 0.2374959497 C3 -0.1393062000 2 N2_0 N -1.5929544417 0.7096264624 0.7759015250 N -0.4826460000 1 N1_0 N -1.1701089551 0.6561254552 0.7142208577 N 0.6580224000 2 C4_0 C -0.8697190317 0.6403454207 0.4872157574 C3 -0.0094750000 2 C6_0 C -0.7023130370 0.6510659302 0.1919779567 C3 -0.1201610000 2 H7_0 H -0.8247764135 0.6753795889 0.1355446179 H 0.1201610000 0 O0_0 O -1.1825786932 0.6439179114 0.8136187539 O1 -0.3770620000 2 O1_0 O -1.3014186499 0.6692108649 0.7673432502 O1 -0.3770620000 2 C5_0 C -0.7160822716 0.6382011058 0.3172753664 C3 -0.1201610000 2 H4_0 H -0.8858710230 0.6305785547 0.5862222447 H 0.1201610000 0 H6_0 H -0.5804069295 0.6495940536 0.0575257153 H 0.1201610000 0 H5_0 H -0.6067113257 0.6266281092 0.2823187099 H 0.1201610000 0 H5_1 H -1.1060204970 0.6199276646 0.0570853087 H 0.1201610000 0 C5_1 C -1.2139994291 0.6083430155 0.0214703342 C3 -0.1201610000 2 C4_1 C -1.3672341895 0.6062395118 -0.1484872297 C3 -0.0094750000 2 C6_1 C -1.1985902045 0.5954190637 0.1458756333 C3 -0.1201610000 2 C3_1 C -1.5044524998 0.5913358253 -0.1986090746 C3 -0.3694294000 2 H4_1 H -1.3844085736 0.6160485998 -0.2468639416 H 0.1201610000 0 C7_1 C -1.3334313540 0.5806483391 0.0995330917 C3 -0.1393062000 2 H6_1 H -1.0766611678 0.5968554448 0.2802407696 H 0.1201610000 0 N1_1 N -1.6654191471 0.5904834279 -0.3762909220 N 0.6580224000 2 C2_1 C -1.4888987215 0.5779563004 -0.0739251173 C3 0.4659746000 2 H7_1 H -1.3174508697 0.5710318176 0.2006449641 H 0.1201610000 0 O0_1 O -1.6805970185 0.6027444317 -0.4745424924 O1 -0.3770620000 2 O1_1 O -1.7937018202 0.5773736187 -0.4304771353 O1 -0.3770620000 2 N0_1 N -1.6216446684 0.5635007446 -0.1261995596 N -0.5066723000 2 C8_1 C -1.6378219174 0.5489394161 -0.0394444184 C3 0.4517458000 2 H0_1 H -1.7215609169 0.5640959499 -0.2590364722 H 0.3325750000 0 S0_1 S -1.4858861568 0.5440043450 0.1774164865 S2 -0.0456008000 3 C9_1 C -1.7850461591 0.5355026304 -0.1240591225 C3 -0.4854364000 2 C11_1 C -1.6063364836 0.5240624608 0.1549531647 C3 0.0995224000 2 C0_1 C -1.9462886017 0.5361670202 -0.2974966250 C2 0.5043514000 1 C10_1 C -1.7611517119 0.5215022592 -0.0118286774 C3 -0.1193350000 2 C1_1 C -1.5403077032 0.5122457307 0.3052787511 C4 -0.1639421000 3 N2_1 N -2.0859795322 0.5369566409 -0.4403030507 N -0.4826460000 1 H8_1 H -1.8571060493 0.5099071474 -0.0554314255 H 0.1201610000 0 H1_1 H -1.6664173872 0.5157534978 0.4345790715 H 0.0677642000 0 H2_1 H -1.6343492695 0.5004248360 0.2631831139 H 0.0677642000 0 H3_1 H -1.2690742580 0.5112331569 0.3362083804 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_526 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.5191884168 _cell_length_b 8.4652312620 _cell_length_c 23.8038540281 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.9563728609 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4854543741 0.7660294706 0.3692696649 S2 -0.0456008000 3 C8_0 C -0.4394440636 0.5955794773 0.3242813964 C3 0.4517458000 2 C11_0 C -0.5442588043 0.6643879078 0.4415364935 C3 0.0995224000 2 N0_0 N -0.3866886871 0.5844335191 0.2587072894 N -0.5066723000 2 C9_0 C -0.4681588554 0.4632083740 0.3648709552 C3 -0.4854364000 2 C1_0 C -0.6049980316 0.7541962306 0.5029027059 C4 -0.1639421000 3 C10_0 C -0.5286080462 0.5051177731 0.4313705926 C3 -0.1193350000 2 C2_0 C -0.3459008925 0.6972106539 0.2113249379 C3 0.4659746000 2 H0_0 H -0.3738885887 0.4717191421 0.2393671381 H 0.3325750000 0 C0_0 C -0.4428021563 0.3072639527 0.3414339549 C2 0.5043514000 1 H1_0 H -0.6758387483 0.8206298331 0.5040714845 H 0.0677642000 0 H2_0 H -0.5493201009 0.8391784602 0.5090909071 H 0.0677642000 0 H3_0 H -0.6391755007 0.6731237087 0.5439894837 H 0.0677642000 0 H8_0 H -0.5602421291 0.4188444326 0.4700792292 H 0.1201610000 0 C3_0 C -0.2981415908 0.6512988914 0.1451277821 C3 -0.3694294000 2 C7_0 C -0.3473702147 0.8605607605 0.2238410827 C3 -0.1393062000 2 N2_0 N -0.4219061183 0.1781636728 0.3212315663 N -0.4826460000 1 N1_0 N -0.2954835914 0.4907693821 0.1258618964 N 0.6580224000 2 C4_0 C -0.2529116652 0.7649683744 0.0958604529 C3 -0.0094750000 2 C6_0 C -0.3026191233 0.9702632579 0.1745731037 C3 -0.1201610000 2 H7_0 H -0.3826316579 0.9047065722 0.2727132618 H 0.1201610000 0 O0_0 O -0.3254393414 0.3816031739 0.1675257177 O1 -0.3770620000 2 O1_0 O -0.2640684831 0.4596753490 0.0682450324 O1 -0.3770620000 2 C5_0 C -0.2539479604 0.9233941482 0.1098989987 C3 -0.1201610000 2 H4_0 H -0.2172985583 0.7244280526 0.0464502922 H 0.1201610000 0 H6_0 H -0.3060978087 1.0948778682 0.1869342501 H 0.1201610000 0 H5_0 H -0.2187530767 1.0091755308 0.0709281780 H 0.1201610000 0 C4_1 C -0.2286025124 0.9474697049 0.3798535425 C3 -0.0094750000 2 C3_1 C -0.1720451206 0.9446623222 0.3124344793 C3 -0.3694294000 2 C5_1 C -0.2555499130 0.8092796861 0.4149532606 C3 -0.1201610000 2 H4_1 H -0.2489425214 1.0625814891 0.4028092785 H 0.1201610000 0 N1_1 N -0.1473923456 1.0956918428 0.2811159533 N 0.6580224000 2 C2_1 C -0.1402429663 0.7976725019 0.2780182945 C3 0.4659746000 2 C6_1 C -0.2256009740 0.6644777973 0.3820746021 C3 -0.1201610000 2 H5_1 H -0.2976962706 0.8135306226 0.4672652914 H 0.1201610000 0 O0_1 O -0.0960017762 1.1004897955 0.2201530341 O1 -0.3770620000 2 O1_1 O -0.1758836007 1.2186748553 0.3139387604 O1 -0.3770620000 2 N0_1 N -0.0826646523 0.7959726945 0.2121284598 N -0.5066723000 2 C7_1 C -0.1697940291 0.6586607081 0.3156535460 C3 -0.1393062000 2 H6_1 H -0.2432988743 0.5542893401 0.4088210134 H 0.1201610000 0 C8_1 C -0.0525420237 0.6740904362 0.1688529903 C3 0.4517458000 2 H0_1 H -0.0655572905 0.9093707461 0.1935990357 H 0.3325750000 0 H7_1 H -0.1457618992 0.5434786248 0.2926594408 H 0.1201610000 0 S0_1 S -0.0993027468 0.4806410285 0.1858183769 S2 -0.0456008000 3 C9_1 C 0.0173895743 0.6927486465 0.1024108392 C3 -0.4854364000 2 C11_1 C -0.0312190201 0.4265380881 0.1052043309 C3 0.0995224000 2 C0_1 C 0.0748017953 0.8328501502 0.0724437615 C2 0.5043514000 1 C10_1 C 0.0275449696 0.5513880575 0.0672472226 C3 -0.1193350000 2 C1_1 C -0.0403021753 0.2628531459 0.0853057832 C4 -0.1639421000 3 N2_1 N 0.1258113823 0.9460012261 0.0456210112 N -0.4826460000 1 H8_1 H 0.0796813262 0.5435959046 0.0153157674 H 0.1201610000 0 H1_1 H -0.0020193126 0.1760936119 0.1031389372 H 0.0677642000 0 H2_1 H 0.0041447141 0.2552709265 0.0326947291 H 0.0677642000 0 H3_1 H -0.1288641743 0.2283373653 0.1028894177 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_527 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 30.4627165823 _cell_length_b 3.8790471858 _cell_length_c 20.1517783417 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2073877583 0.5004997558 0.5190606398 S2 -0.0456008000 3 C8_0 C 0.1556900613 0.6633220067 0.5032410688 C3 0.4517458000 2 C11_0 C 0.2025968475 0.5677945193 0.6040587903 C3 0.0995224000 2 N0_0 N 0.1351105665 0.6990796746 0.4430875447 N -0.5066723000 2 C9_0 C 0.1356564731 0.7676761803 0.5626699592 C3 -0.4854364000 2 C1_0 C 0.2386705590 0.4717230409 0.6503550341 C4 -0.1639421000 3 C10_0 C 0.1628644215 0.7119742707 0.6192264830 C3 -0.1193350000 2 C2_0 C 0.1481239806 0.6296382934 0.3795610482 C3 0.4659746000 2 H0_0 H 0.1036783449 0.8028761235 0.4439521673 H 0.3325750000 0 C0_0 C 0.0935917262 0.9172693655 0.5640367039 C2 0.5043514000 1 H1_0 H 0.2701960908 0.5799848458 0.6341422814 H 0.0677642000 0 H2_0 H 0.2426793632 0.1911213767 0.6533931975 H 0.0677642000 0 H3_0 H 0.2307021016 0.5663328360 0.7001870331 H 0.0677642000 0 H8_0 H 0.1534151766 0.7794999838 0.6695878198 H 0.1201610000 0 C3_0 C 0.1193377365 0.7055347340 0.3250583359 C3 -0.3694294000 2 C7_0 C 0.1895490152 0.4876072852 0.3635347610 C3 -0.1393062000 2 N2_0 N 0.0587738349 1.0455852143 0.5639035091 N -0.4826460000 1 N1_0 N 0.0778938852 0.8751184505 0.3335546995 N 0.6580224000 2 C4_0 C 0.1317120843 0.6266008871 0.2596007319 C3 -0.0094750000 2 C6_0 C 0.2013477348 0.4179714065 0.2986298619 C3 -0.1201610000 2 H7_0 H 0.2132484416 0.4343107212 0.4025603475 H 0.1201610000 0 O0_0 O 0.0562833679 0.9594984393 0.2834937868 O1 -0.3770620000 2 O1_0 O 0.0642378904 0.9424401670 0.3915481120 O1 -0.3770620000 2 C5_0 C 0.1721540150 0.4823393140 0.2460224106 C3 -0.1201610000 2 H4_0 H 0.1083809304 0.6854218472 0.2203884599 H 0.1201610000 0 H6_0 H 0.2340690012 0.3160999107 0.2891266245 H 0.1201610000 0 H5_0 H 0.1814200785 0.4240004807 0.1950404089 H 0.1201610000 0 O1_1 O 0.2994214712 0.0386290097 0.5572378081 O1 -0.3770620000 2 N1_1 N 0.3236902465 0.0449693255 0.5073478243 N 0.6580224000 2 O0_1 O 0.3113520627 -0.0819845346 0.4525107838 O1 -0.3770620000 2 C3_1 C 0.3666142499 0.1936070446 0.5128754038 C3 -0.3694294000 2 C2_1 C 0.3980430716 0.1847403855 0.4598045562 C3 0.4659746000 2 C4_1 C 0.3774431711 0.3405660605 0.5745191177 C3 -0.0094750000 2 N0_1 N 0.3864704529 0.0488637269 0.3996840017 N -0.5066723000 2 C7_1 C 0.4402625545 0.3182579686 0.4738348111 C3 -0.1393062000 2 C5_1 C 0.4187942564 0.4732238434 0.5859903708 C3 -0.1201610000 2 H4_1 H 0.3520428432 0.3450529064 0.6124213221 H 0.1201610000 0 C8_1 C 0.4087043421 0.0143292453 0.3408624808 C3 0.4517458000 2 H0_1 H 0.3540778315 -0.0349200315 0.4000563823 H 0.3325750000 0 C6_1 C 0.4503839269 0.4576113333 0.5351741150 C3 -0.1201610000 2 H7_1 H 0.4658777332 0.3101196948 0.4362451498 H 0.1201610000 0 H5_1 H 0.4268121800 0.5873014615 0.6338680078 H 0.1201610000 0 S0_1 S 0.4613134388 0.1514931737 0.3225399937 S2 -0.0456008000 3 C9_1 C 0.3893774114 -0.1377578718 0.2847973191 C3 -0.4854364000 2 H6_1 H 0.4836575460 0.5508713785 0.5437654120 H 0.1201610000 0 C11_1 C 0.4574860088 0.0180100640 0.2403109235 C3 0.0995224000 2 C0_1 C 0.3471612299 -0.2862176870 0.2858394917 C2 0.5043514000 1 C10_1 C 0.4175708471 -0.1308771188 0.2282693325 C3 -0.1193350000 2 C1_1 C 0.4941534509 0.0747977212 0.1925774293 C4 -0.1639421000 3 N2_1 N 0.3124269332 -0.4159475645 0.2873749852 N -0.4826460000 1 H8_1 H 0.4086139512 -0.2346728271 0.1800726358 H 0.1201610000 0 H1_1 H 0.5250459008 -0.0354949934 0.2109907499 H 0.0677642000 0 H2_1 H 0.4995906375 0.3509771643 0.1839893294 H 0.0677642000 0 H3_1 H 0.4857473023 -0.0452840925 0.1449397490 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_528 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 21.9917080409 _cell_length_b 8.3523964476 _cell_length_c 26.5308794264 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9151386879 0.4431927997 0.0800386054 S2 -0.0456008000 3 C8_0 C -0.9565925047 0.2714348936 0.0687786253 C3 0.4517458000 2 C11_0 C -0.8471737846 0.3384709939 0.0858964482 C3 0.0995224000 2 N0_0 N -1.0178530968 0.2591214352 0.0605071916 N -0.5066723000 2 C9_0 C -0.9182487930 0.1369553588 0.0701661090 C3 -0.4854364000 2 C1_0 C -0.7892224117 0.4261429072 0.0953787001 C4 -0.1639421000 3 C10_0 C -0.8562911383 0.1777481990 0.0797172543 C3 -0.1193350000 2 C2_0 C -1.0626478366 0.3711635284 0.0547635225 C3 0.4659746000 2 H0_0 H -1.0350970750 0.1442562430 0.0565647202 H 0.3325750000 0 C0_0 C -0.9402334175 -0.0200323909 0.0639825470 C2 0.5043514000 1 H1_0 H -0.7917766588 0.5010420643 0.1293975360 H 0.0677642000 0 H2_0 H -0.7774448698 0.5040916267 0.0633646776 H 0.0677642000 0 H3_0 H -0.7520926934 0.3399088819 0.1006139648 H 0.0677642000 0 H8_0 H -0.8201233033 0.0891917256 0.0814097089 H 0.1201610000 0 C3_0 C -1.1242403954 0.3215533096 0.0455746193 C3 -0.3694294000 2 C7_0 C -1.0517212808 0.5374169638 0.0574781831 C3 -0.1393062000 2 N2_0 N -0.9598257417 -0.1497230970 0.0596276455 N -0.4826460000 1 N1_0 N -1.1413094151 0.1567816440 0.0405569982 N 0.6580224000 2 C4_0 C -1.1710513937 0.4354787115 0.0408432470 C3 -0.0094750000 2 C6_0 C -1.0983390718 0.6473362432 0.0524631292 C3 -0.1201610000 2 H7_0 H -1.0061122318 0.5838010091 0.0634551301 H 0.1201610000 0 O0_0 O -1.1947975775 0.1218566647 0.0288660357 O1 -0.3770620000 2 O1_0 O -1.1019235950 0.0486693039 0.0482972636 O1 -0.3770620000 2 C5_0 C -1.1585903043 0.5971184491 0.0444856100 C3 -0.1201610000 2 H4_0 H -1.2171369103 0.3932173485 0.0341690773 H 0.1201610000 0 H6_0 H -1.0877777423 0.7745561324 0.0543668842 H 0.1201610000 0 H5_0 H -1.1951597550 0.6838698506 0.0402084608 H 0.1201610000 0 H6_1 H -0.9100025574 0.5502153901 0.1947181835 H 0.1201610000 0 C6_1 C -0.9001412612 0.6778984754 0.1964857427 C3 -0.1201610000 2 C5_1 C -0.8403365752 0.7303756958 0.2054643808 C3 -0.1201610000 2 C7_1 C -0.9471818469 0.7859526788 0.1903038218 C3 -0.1393062000 2 C4_1 C -0.8286915062 0.8923658474 0.2086379495 C3 -0.0094750000 2 H5_1 H -0.8034764920 0.6450520228 0.2107151277 H 0.1201610000 0 C2_1 C -0.9372092192 0.9526296944 0.1933439742 C3 0.4659746000 2 H7_1 H -0.9923258777 0.7378323791 0.1832767357 H 0.1201610000 0 C3_1 C -0.8759598718 1.0045396453 0.2029150891 C3 -0.3694294000 2 H4_1 H -0.7830237318 0.9364939577 0.2159552489 H 0.1201610000 0 N0_1 N -0.9826285300 1.0633457641 0.1878566635 N -0.5066723000 2 N1_1 N -0.8599556400 1.1696380129 0.2079665526 N 0.6580224000 2 C8_1 C -1.0438187537 1.0490859141 0.1797642111 C3 0.4517458000 2 H0_1 H -0.9658432444 1.1788383799 0.1918361479 H 0.3325750000 0 O0_1 O -0.9005099376 1.2759382282 0.2019411342 O1 -0.3770620000 2 O1_1 O -0.8063651898 1.2074832186 0.2183071912 O1 -0.3770620000 2 S0_1 S -1.0854141261 0.8751575620 0.1734705684 S2 -0.0456008000 3 C9_1 C -1.0822389124 1.1828894065 0.1756225485 C3 -0.4854364000 2 C11_1 C -1.1534288747 0.9780649735 0.1656002706 C3 0.0995224000 2 C0_1 C -1.0603420718 1.3406231943 0.1800104594 C2 0.5043514000 1 C10_1 C -1.1442323213 1.1398528347 0.1674820542 C3 -0.1193350000 2 C1_1 C -1.2114890450 0.8880178738 0.1591370051 C4 -0.1639421000 3 N2_1 N -1.0404760546 1.4702306401 0.1837979358 N -0.4826460000 1 H8_1 H -1.1804627267 1.2275018329 0.1636199791 H 0.1201610000 0 H1_1 H -1.2486774641 0.9725398566 0.1517317516 H 0.0677642000 0 H2_1 H -1.2092565026 0.8037627967 0.1273090458 H 0.0677642000 0 H3_1 H -1.2226343611 0.8192781678 0.1933460276 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_529 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9905232173 _cell_length_b 4.0442576339 _cell_length_c 49.1429720818 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.9246985943 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0132222710 0.6721544428 0.8375528928 S2 -0.0456008000 3 C8_0 C -0.8926223296 0.4706059988 0.8182563265 C3 0.4517458000 2 C11_0 C -1.0839350692 0.6526938300 0.8106926092 C3 0.0995224000 2 N0_0 N -0.8078641244 0.3875587306 0.8316296080 N -0.5066723000 2 C9_0 C -0.9063309994 0.3954772003 0.7914839444 C3 -0.4854364000 2 C1_0 C -1.2036251075 0.7785420770 0.8146410500 C4 -0.1639421000 3 C10_0 C -1.0152810649 0.5036636219 0.7875898370 C3 -0.1193350000 2 C2_0 C -0.6917102822 0.3512169126 0.8206967114 C3 0.4659746000 2 H0_0 H -0.8319701621 0.3114430357 0.8522870825 H 0.3325750000 0 C0_0 C -0.8285488652 0.2087684347 0.7711626373 C2 0.5043514000 1 H1_0 H -1.2639568608 0.6396431646 0.8311661313 H 0.0677642000 0 H2_0 H -1.2302051237 0.7518632515 0.7949134797 H 0.0677642000 0 H3_0 H -1.2103083287 1.0398952208 0.8208810038 H 0.0677642000 0 H8_0 H -1.0428278797 0.4606039782 0.7683600679 H 0.1201610000 0 C3_0 C -0.6226313217 0.1788947111 0.8361077284 C3 -0.3694294000 2 C7_0 C -0.6350487984 0.4869948707 0.7945346689 C3 -0.1393062000 2 N2_0 N -0.7665362579 0.0497840041 0.7540059511 N -0.4826460000 1 N1_0 N -0.6709027543 0.0299274211 0.8628976576 N 0.6580224000 2 C4_0 C -0.5036464741 0.1418797782 0.8251408646 C3 -0.0094750000 2 C6_0 C -0.5176539123 0.4488840882 0.7842056859 C3 -0.1201610000 2 H7_0 H -0.6842296842 0.6307075149 0.7827669359 H 0.1201610000 0 O0_0 O -0.7754853057 0.0860014064 0.8750972420 O1 -0.3770620000 2 O1_0 O -0.6103286326 -0.1540587560 0.8736429268 O1 -0.3770620000 2 C5_0 C -0.4511109915 0.2736935578 0.7992861057 C3 -0.1201610000 2 H4_0 H -0.4555918426 0.0072296287 0.8376851057 H 0.1201610000 0 H6_0 H -0.4753614924 0.5617378121 0.7642107349 H 0.1201610000 0 H5_0 H -0.3591191791 0.2467063851 0.7905349727 H 0.1201610000 0 H0_1 H -1.1615663795 0.9316050653 0.8976072659 H 0.3325750000 0 N0_1 N -1.1868511163 0.8539760850 0.9182122173 N -0.5066723000 2 C2_1 C -1.3031855861 0.8898760989 0.9287413104 C3 0.4659746000 2 C8_1 C -1.1033265204 0.7660608697 0.9318107103 C3 0.4517458000 2 C3_1 C -1.3710227954 1.0618082821 0.9129798726 C3 -0.3694294000 2 C7_1 C -1.3613493139 0.7554154721 0.9548357174 C3 -0.1393062000 2 S0_1 S -0.9818524901 0.5676025348 0.9125435769 S2 -0.0456008000 3 C9_1 C -1.0917205411 0.8324614822 0.9589161231 C3 -0.4854364000 2 N1_1 N -1.3213859199 1.2103335591 0.8862628103 N 0.6580224000 2 C4_1 C -1.4902342881 1.0989521702 0.9234914448 C3 -0.0094750000 2 C6_1 C -1.4788142795 0.7957113322 0.9647889328 C3 -0.1201610000 2 H7_1 H -1.3131772055 0.6121889002 0.9668739858 H 0.1201610000 0 C11_1 C -0.9138155767 0.5757910421 0.9399289278 C3 0.0995224000 2 C0_1 C -1.1695903047 1.0195460728 0.9792063415 C2 0.5043514000 1 C10_1 C -0.9839875007 0.7182422380 0.9631345944 C3 -0.1193350000 2 O0_1 O -1.2162732792 1.1563004944 0.8744748923 O1 -0.3770620000 2 O1_1 O -1.3813764445 1.3926150956 0.8751902578 O1 -0.3770620000 2 C5_1 C -1.5441430252 0.9690652270 0.9493113600 C3 -0.1201610000 2 H4_1 H -1.5372945038 1.2325990155 0.9106607991 H 0.1201610000 0 H6_1 H -1.5223710988 0.6882316483 0.9848973375 H 0.1201610000 0 C1_1 C -0.7944205615 0.4489277659 0.9363903635 C4 -0.1639421000 3 N2_1 N -1.2312581031 1.1807406533 0.9962555693 N -0.4826460000 1 H8_1 H -0.9583162634 0.7499895746 0.9827323919 H 0.1201610000 0 H5_1 H -1.6362597509 0.9969389454 0.9577756947 H 0.1201610000 0 H1_1 H -0.7874447710 0.1880118632 0.9300350996 H 0.0677642000 0 H2_1 H -0.7330814065 0.5880262633 0.9200825839 H 0.0677642000 0 H3_1 H -0.7692797082 0.4747316126 0.9563152679 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_530 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8441172632 _cell_length_b 15.6983056149 _cell_length_c 19.6600501016 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.3166305726 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1699258332 0.3384993060 -0.6523825370 S2 -0.0456008000 3 C8_0 C -0.0429523542 0.4409967530 -0.6707738784 C3 0.4517458000 2 C11_0 C -0.0028746158 0.3451788255 -0.5685795087 C3 0.0995224000 2 N0_0 N -0.1169455746 0.4847026520 -0.7303936110 N -0.5066723000 2 C9_0 C 0.1300710553 0.4783741436 -0.6134503566 C3 -0.4854364000 2 C1_0 C -0.0323994810 0.2718929331 -0.5211456167 C4 -0.1639421000 3 C10_0 C 0.1483526098 0.4228484996 -0.5557958297 C3 -0.1193350000 2 C2_0 C -0.2674752053 0.4580278165 -0.7915810557 C3 0.4659746000 2 H0_0 H -0.0827611377 0.5501703244 -0.7291912616 H 0.3325750000 0 C0_0 C 0.2730798688 0.5609390348 -0.6144383902 C2 0.5043514000 1 H1_0 H -0.3052656286 0.2573589203 -0.5122634118 H 0.0677642000 0 H2_0 H 0.1006318949 0.2877276232 -0.4719177481 H 0.0677642000 0 H3_0 H 0.0836730738 0.2142561901 -0.5420211530 H 0.0677642000 0 H8_0 H 0.2731228991 0.4397673791 -0.5066434619 H 0.1201610000 0 C3_0 C -0.3827974848 0.5188240527 -0.8424304175 C3 -0.3694294000 2 C7_0 C -0.3171990662 0.3710531805 -0.8081799905 C3 -0.1393062000 2 N2_0 N 0.3980911223 0.6289299846 -0.6161415946 N -0.4826460000 1 N1_0 N -0.3395791749 0.6090630099 -0.8332424363 N 0.6580224000 2 C4_0 C -0.5459907155 0.4919722984 -0.9045990287 C3 -0.0094750000 2 C6_0 C -0.4753242534 0.3458354631 -0.8699076800 C3 -0.1201610000 2 H7_0 H -0.2195791588 0.3220738446 -0.7728748513 H 0.1201610000 0 O0_0 O -0.1690444502 0.6366063733 -0.7808240234 O1 -0.3770620000 2 O1_0 O -0.4694990916 0.6582403204 -0.8776699317 O1 -0.3770620000 2 C5_0 C -0.5933072830 0.4064624173 -0.9185817287 C3 -0.1201610000 2 H4_0 H -0.6316678945 0.5409273514 -0.9409604823 H 0.1201610000 0 H6_0 H -0.5023823066 0.2777573713 -0.8800770500 H 0.1201610000 0 H5_0 H -0.7202196926 0.3864251494 -0.9668773392 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_531 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5300298594 _cell_length_b 8.1681041637 _cell_length_c 12.4230478345 _cell_angle_alpha 90.1622039097 _cell_angle_beta 63.7876492433 _cell_angle_gamma 64.7705134595 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3091181909 0.0348670199 0.8782466250 S2 -0.0456008000 3 C8_0 C 0.2975143800 0.2419732415 0.9208869093 C3 0.4517458000 2 C11_0 C 0.4348224395 0.0323458056 0.7220183082 C3 0.0995224000 2 N0_0 N 0.2122788303 0.3371730409 1.0381594152 N -0.5066723000 2 C9_0 C 0.3879162160 0.3071618247 0.8160264052 C3 -0.4854364000 2 C1_0 C 0.4951844094 -0.1233966254 0.6278187541 C4 -0.1639421000 3 C10_0 C 0.4647448082 0.1860590513 0.7042219615 C3 -0.1193350000 2 C2_0 C 0.1343913743 0.2934245814 1.1502883310 C3 0.4659746000 2 H0_0 H 0.2080415248 0.4654021410 1.0470591713 H 0.3325750000 0 C0_0 C 0.4018373011 0.4729144045 0.8233095447 C2 0.5043514000 1 H1_0 H 0.3504398441 -0.0991889060 0.6158045139 H 0.0677642000 0 H2_0 H 0.5477808577 -0.2559408881 0.6553892124 H 0.0677642000 0 H3_0 H 0.6330572855 -0.1368039568 0.5386709406 H 0.0677642000 0 H8_0 H 0.5407335590 0.2132543292 0.6136623008 H 0.1201610000 0 C3_0 C 0.0545862276 0.4223569903 1.2601613734 C3 -0.3694294000 2 C7_0 C 0.1292668223 0.1236198155 1.1652591226 C3 -0.1393062000 2 N2_0 N 0.4105569278 0.6118037683 0.8320507324 N -0.4826460000 1 N1_0 N 0.0607724809 0.5951954110 1.2579724133 N 0.6580224000 2 C4_0 C -0.0298119036 0.3810400555 1.3764117185 C3 -0.0094750000 2 C6_0 C 0.0508003977 0.0839569776 1.2801495610 C3 -0.1201610000 2 H7_0 H 0.1902049516 0.0192286956 1.0853860766 H 0.1201610000 0 O0_0 O 0.1259704277 0.6443908399 1.1570466089 O1 -0.3770620000 2 O1_0 O 0.0026913887 0.6949075051 1.3562644530 O1 -0.3770620000 2 C5_0 C -0.0316074061 0.2136815775 1.3871381840 C3 -0.1201610000 2 H4_0 H -0.0912448672 0.4839520908 1.4570958525 H 0.1201610000 0 H6_0 H 0.0541476246 -0.0503825893 1.2863473893 H 0.1201610000 0 H5_0 H -0.0923044636 0.1824233348 1.4776825237 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_532 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 77.2292398204 _cell_length_b 3.9298256690 _cell_length_c 15.5317985173 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.3736134579 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2946561928 0.4446284522 -0.8276674918 S2 -0.0456008000 3 C8_0 C -0.2996806751 0.5325672094 -0.7199664584 C3 0.4517458000 2 C11_0 C -0.2737787813 0.6077985645 -0.8243371031 C3 0.0995224000 2 N0_0 N -0.3148346267 0.4609300745 -0.6727240620 N -0.5066723000 2 C9_0 C -0.2855277569 0.6887691899 -0.6832976683 C3 -0.4854364000 2 C1_0 C -0.2617108868 0.6120336187 -0.9031498764 C4 -0.1639421000 3 C10_0 C -0.2709484987 0.7276042485 -0.7436958587 C3 -0.1193350000 2 C2_0 C -0.3298740494 0.3063006209 -0.6942743361 C3 0.4659746000 2 H0_0 H -0.3153299097 0.5226449162 -0.6075955360 H 0.3325750000 0 C0_0 C -0.2861715081 0.7994469663 -0.5969542896 C2 0.5043514000 1 H1_0 H -0.2675247323 0.7477853343 -0.9560105377 H 0.0677642000 0 H2_0 H -0.2584907554 0.3542072581 -0.9263907586 H 0.0677642000 0 H3_0 H -0.2496132135 0.7409343522 -0.8887473483 H 0.0677642000 0 H8_0 H -0.2588465841 0.8461004238 -0.7276259330 H 0.1201610000 0 C3_0 C -0.3435226454 0.2440377568 -0.6290748776 C3 -0.3694294000 2 C7_0 C -0.3329046306 0.2021105970 -0.7790762660 C3 -0.1393062000 2 N2_0 N -0.2870390232 0.8944811193 -0.5252761704 N -0.4826460000 1 N1_0 N -0.3426181888 0.3537926722 -0.5413298528 N 0.6580224000 2 C4_0 C -0.3588209887 0.0768296310 -0.6495285787 C3 -0.0094750000 2 C6_0 C -0.3481312771 0.0397998051 -0.7978653012 C3 -0.1201610000 2 H7_0 H -0.3233415585 0.2530243974 -0.8318912252 H 0.1201610000 0 O0_0 O -0.3292554502 0.5090547815 -0.5188662915 O1 -0.3770620000 2 O1_0 O -0.3551868201 0.2977309319 -0.4886631050 O1 -0.3770620000 2 C5_0 C -0.3611739404 -0.0268002754 -0.7328665466 C3 -0.1201610000 2 H4_0 H -0.3687177502 0.0335129772 -0.5978385170 H 0.1201610000 0 H6_0 H -0.3498551297 -0.0375607292 -0.8642014660 H 0.1201610000 0 H5_0 H -0.3730422256 -0.1590113869 -0.7471060795 H 0.1201610000 0 H5_1 H -0.3810542177 0.3861836595 -0.8567772600 H 0.1201610000 0 C5_1 C -0.3922136656 0.2934968599 -0.8892102070 C3 -0.1201610000 2 C4_1 C -0.3929914252 0.3405150409 -0.9768784380 C3 -0.0094750000 2 C6_1 C -0.4060803401 0.1325008415 -0.8427416720 C3 -0.1201610000 2 C3_1 C -0.4073257105 0.2235201172 -1.0198281788 C3 -0.3694294000 2 H4_1 H -0.3826888360 0.4738362597 -1.0139072747 H 0.1201610000 0 C7_1 C -0.4201962216 0.0098987854 -0.8839402447 C3 -0.1393062000 2 H6_1 H -0.4059901646 0.1027355147 -0.7730715072 H 0.1201610000 0 N1_1 N -0.4074675288 0.3037004242 -1.1099676274 N 0.6580224000 2 C2_1 C -0.4212546007 0.0441237839 -0.9739396416 C3 0.4659746000 2 H7_1 H -0.4305590961 -0.1137921141 -0.8449505887 H 0.1201610000 0 O0_1 O -0.4199152349 0.2003294291 -1.1526559658 O1 -0.3770620000 2 O1_1 O -0.3954554576 0.4777710558 -1.1447989752 O1 -0.3770620000 2 N0_1 N -0.4346809169 -0.0824388325 -1.0181743088 N -0.5066723000 2 C8_1 C -0.4494218869 -0.2579631396 -0.9922783374 C3 0.4517458000 2 H0_1 H -0.4331255437 -0.0198752134 -1.0832152427 H 0.3325750000 0 S0_1 S -0.4558480203 -0.3879563412 -0.8890289684 S2 -0.0456008000 3 C9_1 C -0.4616899517 -0.3578798982 -1.0504153958 C3 -0.4854364000 2 C11_1 C -0.4749941680 -0.5663138536 -0.9216177573 C3 0.0995224000 2 C0_1 C -0.4600873600 -0.2737788364 -1.1386079610 C2 0.5043514000 1 C10_1 C -0.4760752669 -0.5332212061 -1.0088262887 C3 -0.1193350000 2 C1_1 C -0.4879496186 -0.7170535529 -0.8572272231 C4 -0.1639421000 3 N2_1 N -0.4586845267 -0.1933175684 -1.2113548043 N -0.4826460000 1 H8_1 H -0.4868397245 -0.6315881440 -1.0432100959 H 0.1201610000 0 H1_1 H -0.4971336845 -0.8760302300 -0.8903480503 H 0.0677642000 0 H2_1 H -0.4954664771 -0.5180100720 -0.8216528914 H 0.0677642000 0 H3_1 H -0.4816848250 -0.8717734676 -0.8092850162 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_533 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 3.8912298239 _cell_length_b 7.3737952346 _cell_length_c 20.6179724472 _cell_angle_alpha 97.6209492139 _cell_angle_beta 90.4264873309 _cell_angle_gamma 88.8332601011 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4059881351 0.9458988879 0.3220621422 S2 -0.0456008000 3 C8_0 C 0.5519982640 0.7373944029 0.3420086530 C3 0.4517458000 2 C11_0 C 0.5409985302 0.8952184657 0.2413984133 C3 0.0995224000 2 N0_0 N 0.5231601292 0.6725566325 0.4009857845 N -0.5066723000 2 C9_0 C 0.7082616014 0.6339765409 0.2876223315 C3 -0.4854364000 2 C1_0 C 0.4807051300 1.0274980430 0.1936015258 C4 -0.1639421000 3 C10_0 C 0.6970330630 0.7259847059 0.2309295370 C3 -0.1193350000 2 C2_0 C 0.3815847103 0.7470268196 0.4594216567 C3 0.4659746000 2 H0_0 H 0.6192739089 0.5412831446 0.4034979152 H 0.3325750000 0 C0_0 C 0.8680191305 0.4624077936 0.2907493283 C2 0.5043514000 1 H1_0 H 0.5865516343 1.1617698802 0.2115001647 H 0.0677642000 0 H2_0 H 0.2052367652 1.0489358555 0.1846320193 H 0.0677642000 0 H3_0 H 0.6038223854 0.9756311470 0.1468700479 H 0.0677642000 0 H8_0 H 0.8055157995 0.6681940609 0.1840804811 H 0.1201610000 0 C3_0 C 0.3846692884 0.6438669066 0.5138058633 C3 -0.3694294000 2 C7_0 C 0.2284960001 0.9238557104 0.4700366104 C3 -0.1393062000 2 N2_0 N 1.0063772019 0.3214171112 0.2943993095 N -0.4826460000 1 N1_0 N 0.5422714999 0.4653950103 0.5110090255 N 0.6580224000 2 C4_0 C 0.2386236390 0.7173482003 0.5739374348 C3 -0.0094750000 2 C6_0 C 0.0839629041 0.9930975643 0.5295923222 C3 -0.1201610000 2 H7_0 H 0.2217586981 1.0096852396 0.4310384027 H 0.1201610000 0 O0_0 O 0.6767312615 0.3905568951 0.4580176154 O1 -0.3770620000 2 O1_0 O 0.5482180519 0.3872311343 0.5611476381 O1 -0.3770620000 2 C5_0 C 0.0875189092 0.8897706640 0.5822186968 C3 -0.1201610000 2 H4_0 H 0.2478710172 0.6337122637 0.6135393748 H 0.1201610000 0 H6_0 H -0.0361818755 1.1290964751 0.5347959785 H 0.1201610000 0 H5_0 H -0.0291936858 0.9427589550 0.6289306263 H 0.1201610000 0 H8_1 H 0.2934786388 0.6996885682 0.1090618328 H 0.1201610000 0 C10_1 C 0.1977052668 0.6390994734 0.0615635121 C3 -0.1193350000 2 C9_1 C 0.2205272582 0.7254358261 0.0036536913 C3 -0.4854364000 2 C11_1 C 0.0542295414 0.4696007980 0.0509293358 C3 0.0995224000 2 C0_1 C 0.3755298069 0.8952710432 0.0006077178 C2 0.5043514000 1 C8_1 C 0.0866419218 0.6178821422 -0.0512474967 C3 0.4517458000 2 S0_1 S -0.0578582627 0.4124250203 -0.0307160008 S2 -0.0456008000 3 C1_1 C -0.0031295407 0.3396156970 0.0991420997 C4 -0.1639421000 3 N2_1 N 0.5128293493 1.0341140706 -0.0018479425 N -0.4826460000 1 N0_1 N 0.0418746728 0.6760824296 -0.1115483681 N -0.5066723000 2 H1_1 H 0.1096249782 0.2042912705 0.0820443341 H 0.0677642000 0 H2_1 H -0.2782035621 0.3204768451 0.1069424194 H 0.0677642000 0 H3_1 H 0.1152155523 0.3914870921 0.1462935003 H 0.0677642000 0 C2_1 C 0.0241191419 0.5704771951 -0.1716242898 C3 0.4659746000 2 H0_1 H -0.0258331789 0.8114126485 -0.1132483959 H 0.3325750000 0 C3_1 C -0.1231599634 0.6414121400 -0.2270769755 C3 -0.3694294000 2 C7_1 C 0.1537738994 0.3886491961 -0.1816151081 C3 -0.1393062000 2 N1_1 N -0.2644933813 0.8238306052 -0.2231818872 N 0.6580224000 2 C4_1 C -0.1422144323 0.5314985440 -0.2880413954 C3 -0.0094750000 2 C6_1 C 0.1375337667 0.2834755763 -0.2422776865 C3 -0.1201610000 2 H7_1 H 0.2778432466 0.3315820826 -0.1411385155 H 0.1201610000 0 O0_1 O -0.2233453901 0.9339241942 -0.1713748299 O1 -0.3770620000 2 O1_1 O -0.4275200495 0.8696639992 -0.2711812315 O1 -0.3770620000 2 C5_1 C -0.0134363803 0.3543266147 -0.2960228602 C3 -0.1201610000 2 H4_1 H -0.2619166381 0.5898291993 -0.3285184859 H 0.1201610000 0 H6_1 H 0.2500879780 0.1456983380 -0.2480051991 H 0.1201610000 0 H5_1 H -0.0266549193 0.2726443435 -0.3439171452 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_534 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2991592958 _cell_length_b 9.9433516994 _cell_length_c 15.0459483398 _cell_angle_alpha 97.7214757850 _cell_angle_beta 82.7189682540 _cell_angle_gamma 78.5274084139 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7342603962 0.9178339134 0.8610778178 S2 -0.0456008000 3 C8_0 C 0.8054734231 0.8889019701 0.9612022542 C3 0.4517458000 2 C11_0 C 0.8145469767 0.7463829364 0.8089964098 C3 0.0995224000 2 N0_0 N 0.7912722063 0.9840574740 1.0381998687 N -0.5066723000 2 C9_0 C 0.8872404091 0.7489560441 0.9539396412 C3 -0.4854364000 2 C1_0 C 0.7978427894 0.7020106979 0.7126566910 C4 -0.1639421000 3 C10_0 C 0.8911555649 0.6696895954 0.8669461633 C3 -0.1193350000 2 C2_0 C 0.7071968230 1.1195815892 1.0632360449 C3 0.4659746000 2 H0_0 H 0.8513411694 0.9493741771 1.0900607641 H 0.3325750000 0 C0_0 C 0.9558624347 0.6955821113 1.0263328891 C2 0.5043514000 1 H1_0 H 0.8300811615 0.5880540285 0.6962872129 H 0.0677642000 0 H2_0 H 0.8832597540 0.7425866625 0.6664488420 H 0.0677642000 0 H3_0 H 0.6710347288 0.7373095979 0.6989001212 H 0.0677642000 0 H8_0 H 0.9470626881 0.5588890404 0.8502076633 H 0.1201610000 0 C3_0 C 0.7188981319 1.1956905172 1.1494353945 C3 -0.3694294000 2 C7_0 C 0.6049332496 1.1910872610 1.0084010994 C3 -0.1393062000 2 N2_0 N 1.0121094173 0.6540234885 1.0875653602 N -0.4826460000 1 N1_0 N 0.8181586639 1.1358609663 1.2113732459 N 0.6580224000 2 C4_0 C 0.6295857016 1.3338872169 1.1775135336 C3 -0.0094750000 2 C6_0 C 0.5195080396 1.3275511293 1.0371639812 C3 -0.1201610000 2 H7_0 H 0.5882398292 1.1381159071 0.9432170295 H 0.1201610000 0 O0_0 O 0.8314411391 1.2090381241 1.2829304972 O1 -0.3770620000 2 O1_0 O 0.8909635977 1.0079787167 1.1927134941 O1 -0.3770620000 2 C5_0 C 0.5308470073 1.4002596496 1.1221566936 C3 -0.1201610000 2 H4_0 H 0.6368734058 1.3842983915 1.2451564774 H 0.1201610000 0 H6_0 H 0.4395279710 1.3774848686 0.9934017639 H 0.1201610000 0 H5_0 H 0.4598136657 1.5066080714 1.1449927337 H 0.1201610000 0 H1_1 H 0.7355825524 1.2222925277 0.7933965563 H 0.0677642000 0 C1_1 C 0.8236970497 1.2440628394 0.7389515670 C4 -0.1639421000 3 C11_1 C 0.7712423838 1.2150864301 0.6484759366 C3 0.0995224000 2 H2_1 H 0.9464395337 1.1809674228 0.7424271095 H 0.0677642000 0 H3_1 H 0.8291541485 1.3538126644 0.7544655701 H 0.0677642000 0 S0_1 S 0.8048600859 1.0448158796 0.5922261124 S2 -0.0456008000 3 C10_1 C 0.6916167987 1.3060628880 0.5992301561 C3 -0.1193350000 2 C8_1 C 0.7092695394 1.0940401048 0.5022961400 C3 0.4517458000 2 C9_1 C 0.6550770685 1.2394807077 0.5163193029 C3 -0.4854364000 2 H8_1 H 0.6554362568 1.4183653165 0.6205595036 H 0.1201610000 0 N0_1 N 0.6852294205 1.0094906586 0.4274631700 N -0.5066723000 2 C0_1 C 0.5692030875 1.3107840215 0.4556294078 C2 0.5043514000 1 C2_1 C 0.7255137258 0.8679358130 0.4012869339 C3 0.4659746000 2 H0_1 H 0.6249075997 1.0584644353 0.3804707721 H 0.3325750000 0 N2_1 N 0.4961143342 1.3693997987 0.4055125649 N -0.4826460000 1 C3_1 C 0.6873818041 0.8055363881 0.3169423214 C3 -0.3694294000 2 C7_1 C 0.8049508373 0.7757981092 0.4542309398 C3 -0.1393062000 2 N1_1 N 0.6002154548 0.8849123801 0.2579789444 N 0.6580224000 2 C4_1 C 0.7310670684 0.6607209169 0.2890217402 C3 -0.0094750000 2 C6_1 C 0.8428800874 0.6332717876 0.4262648653 C3 -0.1201610000 2 H7_1 H 0.8350334197 0.8166239215 0.5192522066 H 0.1201610000 0 O0_1 O 0.5755833296 0.8245296823 0.1843877119 O1 -0.3770620000 2 O1_1 O 0.5483130401 1.0152600249 0.2823807731 O1 -0.3770620000 2 C5_1 C 0.8073347335 0.5739211328 0.3430102243 C3 -0.1201610000 2 H4_1 H 0.7014457409 0.6200243580 0.2237914038 H 0.1201610000 0 H6_1 H 0.8999791055 0.5666476427 0.4708359763 H 0.1201610000 0 H5_1 H 0.8368458643 0.4615507041 0.3218075093 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_535 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4055017768 _cell_length_b 23.4569957028 _cell_length_c 14.1414023066 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.5911795606 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.7626858773 0.1263651147 0.9924510914 S2 -0.0456008000 3 C8_0 C -1.9855616862 0.1403162316 1.1001577482 C3 0.4517458000 2 C11_0 C -1.7927007746 0.0531500715 1.0085172833 C3 0.0995224000 2 N0_0 N -2.0618310417 0.1931735894 1.1374548160 N -0.5066723000 2 C9_0 C -2.0815765009 0.0889922199 1.1464234427 C3 -0.4854364000 2 C1_0 C -1.6370262668 0.0149749778 0.9302857633 C4 -0.1639421000 3 C10_0 C -1.9686765018 0.0398477590 1.0933972546 C3 -0.1193350000 2 C2_0 C -1.9904382963 0.2468956687 1.1024149500 C3 0.4659746000 2 H0_0 H -2.1982698587 0.1948627192 1.2037678482 H 0.3325750000 0 C0_0 C -2.2697289345 0.0868312499 1.2332568161 C2 0.5043514000 1 H1_0 H -1.5046815797 0.0262249464 0.9237596660 H 0.0677642000 0 H2_0 H -1.6140781873 0.0171947372 0.8463869785 H 0.0677642000 0 H3_0 H -1.6704237943 -0.0293286328 0.9584065838 H 0.0677642000 0 H8_0 H -2.0202283376 -0.0034805695 1.1184969158 H 0.1201610000 0 C3_0 C -2.1021464413 0.2959905676 1.1588031044 C3 -0.3694294000 2 C7_0 C -1.8093936357 0.2577310393 1.0110754505 C3 -0.1393062000 2 N2_0 N -2.4269769212 0.0852214744 1.3044619648 N -0.4826460000 1 N1_0 N -2.2928670356 0.2919768813 1.2465984405 N 0.6580224000 2 C4_0 C -2.0293321830 0.3514083358 1.1275549181 C3 -0.0094750000 2 C6_0 C -1.7419707678 0.3127064115 0.9806951714 C3 -0.1201610000 2 H7_0 H -1.7191712764 0.2230187643 0.9607866362 H 0.1201610000 0 O0_0 O -2.3661605665 0.2430489270 1.2802052474 O1 -0.3770620000 2 O1_0 O -2.3848218823 0.3362594970 1.2880963933 O1 -0.3770620000 2 C5_0 C -1.8501912196 0.3600289570 1.0398339766 C3 -0.1201610000 2 H4_0 H -2.1204067613 0.3866734781 1.1744824844 H 0.1201610000 0 H6_0 H -1.6026656746 0.3189805212 0.9090383077 H 0.1201610000 0 H5_0 H -1.7935831051 0.4027884471 1.0147200185 H 0.1201610000 0 H4_1 H -1.4867972052 0.1183964875 1.0980855957 H 0.1201610000 0 C4_1 C -1.3938583307 0.1530327219 1.0495690194 C3 -0.0094750000 2 C3_1 C -1.4585201778 0.2088852773 1.0845686960 C3 -0.3694294000 2 C5_1 C -1.2185440896 0.1434731121 0.9584071155 C3 -0.1201610000 2 N1_1 N -1.6415990603 0.2142029775 1.1807177738 N 0.6580224000 2 C2_1 C -1.3451828740 0.2573719303 1.0261819622 C3 0.4659746000 2 C6_1 C -1.1047695338 0.1902902995 0.9012875691 C3 -0.1201610000 2 H5_1 H -1.1662092640 0.1004591532 0.9307707147 H 0.1201610000 0 O0_1 O -1.7361894181 0.1706795349 1.2249467388 O1 -0.3770620000 2 O1_1 O -1.7049857323 0.2634512961 1.2189653367 O1 -0.3770620000 2 N0_1 N -1.4121800493 0.3114094759 1.0621873038 N -0.5066723000 2 C7_1 C -1.1660321151 0.2456747955 0.9336831626 C3 -0.1393062000 2 H6_1 H -0.9648441474 0.1834713053 0.8305895317 H 0.1201610000 0 C8_1 C -1.3358017986 0.3642042609 1.0239911955 C3 0.4517458000 2 H0_1 H -1.5445170028 0.3100808482 1.1329572682 H 0.3325750000 0 H7_1 H -1.0704208847 0.2800777657 0.8864574202 H 0.1201610000 0 S0_1 S -1.1182258980 0.3786262352 0.9112587776 S2 -0.0456008000 3 C9_1 C -1.4278033197 0.4154844528 1.0747367399 C3 -0.4854364000 2 C11_1 C -1.1458513850 0.4517381940 0.9303428962 C3 0.0995224000 2 C0_1 C -1.6106290789 0.4177584908 1.1677743426 C2 0.5043514000 1 C10_1 C -1.3173394534 0.4647659013 1.0203992627 C3 -0.1193350000 2 C1_1 C -0.9896286235 0.4900864877 0.8522700167 C4 -0.1639421000 3 N2_1 N -1.7634813940 0.4198539764 1.2442715450 N -0.4826460000 1 H8_1 H -1.3676769245 0.5078657983 1.0492666491 H 0.1201610000 0 H1_1 H -1.0403822322 0.5230105363 0.8190224383 H 0.0677642000 0 H2_1 H -0.8791611424 0.4661371301 0.7818741786 H 0.0677642000 0 H3_1 H -0.9256946546 0.5113490613 0.8938190120 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_536 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 23.3989355637 _cell_length_b 7.0903165590 _cell_length_c 28.7294756356 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3659917607 0.7288338200 0.9754703046 S2 -0.0456008000 3 C8_0 C -0.3556746410 0.6877170532 1.0339928396 C3 0.4517458000 2 C11_0 C -0.4398214891 0.7339911270 0.9808286349 C3 0.0995224000 2 N0_0 N -0.3044319519 0.6572567635 1.0558976836 N -0.5066723000 2 C9_0 C -0.4086520447 0.6790947284 1.0569294340 C3 -0.4854364000 2 C1_0 C -0.4755023259 0.7655203232 0.9384827064 C4 -0.1639421000 3 C10_0 C -0.4559908972 0.7059181050 1.0260978931 C3 -0.1193350000 2 C2_0 C -0.2491251243 0.6744139663 1.0406712754 C3 0.4659746000 2 H0_0 H -0.3058995696 0.6077875037 1.0898434480 H 0.3325750000 0 C0_0 C -0.4143429071 0.6432429654 1.1049831316 C2 0.5043514000 1 H1_0 H -0.4684712571 0.9066341471 0.9235702905 H 0.0677642000 0 H2_0 H -0.5208223871 0.7516727334 0.9474672735 H 0.0677642000 0 H3_0 H -0.4659460367 0.6604314364 0.9114033745 H 0.0677642000 0 H8_0 H -0.5000994795 0.7044674377 1.0382030869 H 0.1201610000 0 C3_0 C -0.2025104373 0.6283034911 1.0711242832 C3 -0.3694294000 2 C7_0 C -0.2345143155 0.7381067912 0.9956186152 C3 -0.1393062000 2 N2_0 N -0.4193583031 0.6125033637 1.1448574038 N -0.4826460000 1 N1_0 N -0.2108884972 0.5529998571 1.1168607159 N 0.6580224000 2 C4_0 C -0.1454877379 0.6496699949 1.0564680010 C3 -0.0094750000 2 C6_0 C -0.1782287453 0.7538471145 0.9815200404 C3 -0.1201610000 2 H7_0 H -0.2676622143 0.7770075292 0.9709545221 H 0.1201610000 0 O0_0 O -0.1686234976 0.5126086584 1.1412334771 O1 -0.3770620000 2 O1_0 O -0.2614814901 0.5255035850 1.1315420013 O1 -0.3770620000 2 C5_0 C -0.1331895171 0.7105592101 1.0120003607 C3 -0.1201610000 2 H4_0 H -0.1120547334 0.6132669465 1.0811998100 H 0.1201610000 0 H6_0 H -0.1692527540 0.8016165104 0.9462759431 H 0.1201610000 0 H5_0 H -0.0892399005 0.7233661914 1.0000558325 H 0.1201610000 0 O0_1 O -0.3182238095 0.5217149212 0.8858075052 O1 -0.3770620000 2 N1_1 N -0.2753710218 0.5786115518 0.8641529705 N 0.6580224000 2 O1_1 O -0.2256377746 0.5665105314 0.8815246987 O1 -0.3770620000 2 C3_1 C -0.2826399108 0.6551068847 0.8183882607 C3 -0.3694294000 2 C2_1 C -0.2353226558 0.7054722675 0.7892018956 C3 0.4659746000 2 C4_1 C -0.3392486959 0.6713514974 0.8022996327 C3 -0.0094750000 2 N0_1 N -0.1804189036 0.6893487320 0.8055216585 N -0.5066723000 2 C7_1 C -0.2487500990 0.7720963513 0.7441619793 C3 -0.1393062000 2 C5_1 C -0.3504314034 0.7326255770 0.7576842344 C3 -0.1201610000 2 H4_1 H -0.3733150375 0.6313332076 0.8260745124 H 0.1201610000 0 C8_1 C -0.1290341848 0.7239659856 0.7842299369 C3 0.4517458000 2 H0_1 H -0.1796584572 0.6488570918 0.8401575106 H 0.3325750000 0 C6_1 C -0.3045787493 0.7836546036 0.7287472493 C3 -0.1201610000 2 H7_1 H -0.2149618248 0.8193269729 0.7209561565 H 0.1201610000 0 H5_1 H -0.3940692305 0.7418495910 0.7447850797 H 0.1201610000 0 S0_1 S -0.1172447924 0.7333408533 0.7250486555 S2 -0.0456008000 3 C9_1 C -0.0773097242 0.7487693912 0.8083266412 C3 -0.4854364000 2 H6_1 H -0.3127496593 0.8346244765 0.6936614021 H 0.1201610000 0 C11_1 C -0.0446497447 0.7752367326 0.7316928910 C3 0.0995224000 2 C0_1 C -0.0728129250 0.7429329416 0.8572562283 C2 0.5043514000 1 C10_1 C -0.0298344590 0.7791480269 0.7777886765 C3 -0.1193350000 2 C1_1 C -0.0082878199 0.8011783851 0.6895178217 C4 -0.1639421000 3 N2_1 N -0.0686550352 0.7357756531 0.8978765395 N -0.4826460000 1 H8_1 H 0.0132662759 0.8050740890 0.7906524561 H 0.1201610000 0 H1_1 H 0.0351875171 0.8406345632 0.6999101780 H 0.0677642000 0 H2_1 H -0.0249644806 0.9133764022 0.6668140457 H 0.0677642000 0 H3_1 H -0.0063411955 0.6707926707 0.6688172270 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_537 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7223050962 _cell_length_b 8.3067817464 _cell_length_c 20.2753517712 _cell_angle_alpha 91.6013870936 _cell_angle_beta 91.0048649233 _cell_angle_gamma 114.9310630795 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0834156660 0.7787163811 0.5495887660 S2 -0.0456008000 3 C8_0 C 0.2433537567 0.9957148276 0.5688152269 C3 0.4517458000 2 C11_0 C 0.0399106612 0.7276091604 0.6318473587 C3 0.0995224000 2 N0_0 N 0.3506328513 1.1194888972 0.5252441790 N -0.5066723000 2 C9_0 C 0.2561796232 1.0274930313 0.6375097014 C3 -0.4854364000 2 C1_0 C -0.0916944346 0.5448296412 0.6499937039 C4 -0.1639421000 3 C10_0 C 0.1393155323 0.8737715242 0.6721952008 C3 -0.1193350000 2 C2_0 C 0.3476672263 1.1181225620 0.4576777768 C3 0.4659746000 2 H0_0 H 0.4543118363 1.2375636943 0.5452574123 H 0.3325750000 0 C0_0 C 0.3734238098 1.1913152709 0.6695800847 C2 0.5043514000 1 H1_0 H -0.0668831617 0.5267968880 0.7021763201 H 0.0677642000 0 H2_0 H -0.0685146928 0.4435721582 0.6203015439 H 0.0677642000 0 H3_0 H -0.2424648007 0.5193008207 0.6433237058 H 0.0677642000 0 H8_0 H 0.1286246533 0.8749963293 0.7255615063 H 0.1201610000 0 C3_0 C 0.4822669177 1.2662155814 0.4235988624 C3 -0.3694294000 2 C7_0 C 0.2143341160 0.9757521825 0.4178461622 C3 -0.1393062000 2 N2_0 N 0.4695299954 1.3253814188 0.6978409851 N -0.4826460000 1 N1_0 N 0.6275072776 1.4183892160 0.4571939164 N 0.6580224000 2 C4_0 C 0.4771132683 1.2683073683 0.3542943909 C3 -0.0094750000 2 C6_0 C 0.2133521578 0.9797638961 0.3496709438 C3 -0.1201610000 2 H7_0 H 0.1057074411 0.8617074018 0.4405964157 H 0.1201610000 0 O0_0 O 0.6394428015 1.4243552788 0.5197749487 O1 -0.3770620000 2 O1_0 O 0.7410066232 1.5416031024 0.4247131925 O1 -0.3770620000 2 C5_0 C 0.3448933841 1.1265214052 0.3172746984 C3 -0.1201610000 2 H4_0 H 0.5780558202 1.3868390363 0.3315148111 H 0.1201610000 0 H6_0 H 0.1059994951 0.8689499814 0.3207636285 H 0.1201610000 0 H5_0 H 0.3406012240 1.1292612844 0.2636664226 H 0.1201610000 0 H8_1 H 0.2499296950 0.6320235035 0.7615535811 H 0.1201610000 0 C10_1 C 0.2590748024 0.6320288766 0.8151455928 C3 -0.1193350000 2 C9_1 C 0.2091899174 0.4734577112 0.8508572479 C3 -0.4854364000 2 C11_1 C 0.3186938046 0.7828551674 0.8548395532 C3 0.0995224000 2 C0_1 C 0.1296087103 0.3008962384 0.8214985237 C2 0.5043514000 1 C8_1 C 0.2373123374 0.5075252740 0.9193988842 C3 0.4517458000 2 S0_1 S 0.3134786332 0.7316657425 0.9373985503 S2 -0.0456008000 3 C1_1 C 0.3802493373 0.9714854041 0.8368011256 C4 -0.1639421000 3 N2_1 N 0.0575872032 0.1570358587 0.7973952380 N -0.4826460000 1 N0_1 N 0.2136163079 0.3790341863 0.9637942775 N -0.5066723000 2 H1_1 H 0.2601454163 1.0097164249 0.8359200487 H 0.0677642000 0 H2_1 H 0.4411297020 0.9914807257 0.7875764645 H 0.0677642000 0 H3_1 H 0.4892910848 1.0624971623 0.8720321808 H 0.0677642000 0 C2_1 C 0.2244791067 0.3856184185 1.0314166059 C3 0.4659746000 2 H0_1 H 0.1948566376 0.2556088777 0.9447422830 H 0.3325750000 0 C3_1 C 0.2205276704 0.2362130652 1.0663983520 C3 -0.3694294000 2 C7_1 C 0.2389378233 0.5350849086 1.0702637521 C3 -0.1393062000 2 N1_1 N 0.2123775559 0.0782444366 1.0335963550 N 0.6580224000 2 C4_1 C 0.2296727122 0.2402774758 1.1357416489 C3 -0.0094750000 2 C6_1 C 0.2527154811 0.5375176769 1.1385195245 C3 -0.1201610000 2 H7_1 H 0.2346830797 0.6498413849 1.0469572656 H 0.1201610000 0 O0_1 O 0.2023969090 0.0658725221 0.9709512031 O1 -0.3770620000 2 O1_1 O 0.2176790012 -0.0437934922 1.0667966510 O1 -0.3770620000 2 C5_1 C 0.2487984522 0.3902396567 1.1719576896 C3 -0.1201610000 2 H4_1 H 0.2199042049 0.1209158281 1.1592876768 H 0.1201610000 0 H6_1 H 0.2645931303 0.6558820194 1.1665396021 H 0.1201610000 0 H5_1 H 0.2627249129 0.3956478854 1.2255428394 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_538 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0076103353 _cell_length_b 36.9639232119 _cell_length_c 7.1079697839 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.5962748488 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2178181051 0.4673331732 -0.7275049471 S2 -0.0456008000 3 C8_0 C -0.4021891676 0.4791581311 -0.7469026580 C3 0.4517458000 2 C11_0 C -0.1550802451 0.5113275789 -0.7683480759 C3 0.0995224000 2 N0_0 N -0.5224926061 0.4565009339 -0.7245203688 N -0.5066723000 2 C9_0 C -0.4135674998 0.5164550550 -0.7798642709 C3 -0.4854364000 2 C1_0 C 0.0057904986 0.5203360702 -0.7668188544 C4 -0.1639421000 3 C10_0 C -0.2719664759 0.5340167459 -0.7935023128 C3 -0.1193350000 2 C2_0 C -0.5298219896 0.4193024141 -0.7174493694 C3 0.4659746000 2 H0_0 H -0.6263403658 0.4682125048 -0.7031875701 H 0.3325750000 0 C0_0 C -0.5489585583 0.5351045088 -0.7916628197 C2 0.5043514000 1 H1_0 H 0.0445245886 0.5198505028 -0.6232723812 H 0.0677642000 0 H2_0 H 0.0252296852 0.5476821631 -0.8218480385 H 0.0677642000 0 H3_0 H 0.0758541766 0.5014864806 -0.8516516742 H 0.0677642000 0 H8_0 H -0.2591831243 0.5628912932 -0.8185754528 H 0.1201610000 0 C3_0 C -0.6626971951 0.4015314076 -0.6452391236 C3 -0.3694294000 2 C7_0 C -0.4098701634 0.3969125381 -0.7798524701 C3 -0.1393062000 2 N2_0 N -0.6595939025 0.5515691225 -0.7997989761 N -0.4826460000 1 N1_0 N -0.7954698340 0.4211359339 -0.5910563547 N 0.6580224000 2 C4_0 C -0.6686088691 0.3636606920 -0.6284682394 C3 -0.0094750000 2 C6_0 C -0.4195698870 0.3595478752 -0.7672320562 C3 -0.1201610000 2 H7_0 H -0.3110164002 0.4093401673 -0.8473064947 H 0.1201610000 0 O0_0 O -0.8061789074 0.4538903361 -0.6415946402 O1 -0.3770620000 2 O1_0 O -0.8982876803 0.4057249347 -0.4974394993 O1 -0.3770620000 2 C5_0 C -0.5481974669 0.3426790546 -0.6883932126 C3 -0.1201610000 2 H4_0 H -0.7706479877 0.3510759580 -0.5716280819 H 0.1201610000 0 H6_0 H -0.3266595520 0.3428805918 -0.8214525511 H 0.1201610000 0 H5_0 H -0.5549937174 0.3134122109 -0.6785951091 H 0.1201610000 0 H1_1 H 0.0701074684 0.4093398152 -0.9264035754 H 0.0677642000 0 C1_1 C 0.0102021920 0.3848139535 -0.9652241390 C4 -0.1639421000 3 C11_1 C 0.1125488405 0.3538509548 -1.0106559750 C3 0.0995224000 2 H2_1 H -0.0562556035 0.3917570208 -1.0850832837 H 0.0677642000 0 H3_1 H -0.0665792489 0.3776185420 -0.8453805559 H 0.0677642000 0 S0_1 S 0.2853741209 0.3611137592 -1.1264176579 S2 -0.0456008000 3 C10_1 C 0.0904497428 0.3178122851 -0.9755528513 C3 -0.1193350000 2 C8_1 C 0.3317679983 0.3157770940 -1.1245374949 C3 0.4517458000 2 C9_1 C 0.2132285306 0.2957675041 -1.0399086982 C3 -0.4854364000 2 H8_1 H -0.0106773167 0.3067833448 -0.9064904191 H 0.1201610000 0 N0_1 N 0.4597075400 0.3000370571 -1.1983746532 N -0.5066723000 2 C0_1 C 0.2163809588 0.2577224818 -1.0272251024 C2 0.5043514000 1 C2_1 C 0.5916155256 0.3138850132 -1.2713319014 C3 0.4659746000 2 H0_1 H 0.4603802931 0.2719804505 -1.2041287623 H 0.3325750000 0 N2_1 N 0.2199329298 0.2260521946 -1.0210505756 N -0.4826460000 1 C3_1 C 0.7040622064 0.2901160715 -1.3529991115 C3 -0.3694294000 2 C7_1 C 0.6255679915 0.3512131749 -1.2719267769 C3 -0.1393062000 2 N1_1 N 0.6861881357 0.2517173406 -1.3571079570 N 0.6580224000 2 C4_1 C 0.8394690315 0.3038355550 -1.4315890701 C3 -0.0094750000 2 C6_1 C 0.7595897672 0.3641689714 -1.3500832198 C3 -0.1201610000 2 H7_1 H 0.5460421523 0.3703933968 -1.2082031634 H 0.1201610000 0 O0_1 O 0.5699853016 0.2376321887 -1.2777045144 O1 -0.3770620000 2 O1_1 O 0.7840931848 0.2324788253 -1.4379994760 O1 -0.3770620000 2 C5_1 C 0.8676070769 0.3405292019 -1.4311007090 C3 -0.1201610000 2 H4_1 H 0.9218543265 0.2847483942 -1.4896630415 H 0.1201610000 0 H6_1 H 0.7797929770 0.3932508233 -1.3471917926 H 0.1201610000 0 H5_1 H 0.9732422099 0.3510560908 -1.4895651501 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_539 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8880040911 _cell_length_b 21.4674880645 _cell_length_c 14.3557295619 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.3496592040 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1029211894 0.1085528953 0.6873365245 S2 -0.0456008000 3 C8_0 C -0.2376930204 0.1219237819 0.8045797984 C3 0.4517458000 2 C11_0 C 0.0464310904 0.0341223287 0.7088902399 C3 0.0995224000 2 N0_0 N -0.4055976606 0.1736427933 0.8429068716 N -0.5066723000 2 C9_0 C -0.1639712237 0.0699004414 0.8581125457 C3 -0.4854364000 2 C1_0 C 0.2068098143 -0.0047666700 0.6291697812 C4 -0.1639421000 3 C10_0 C -0.0033029031 0.0204107671 0.8025456930 C3 -0.1193350000 2 C2_0 C -0.4671928139 0.2309287506 0.8055451088 C3 0.4659746000 2 H0_0 H -0.5138613291 0.1703826588 0.9122668553 H 0.3325750000 0 C0_0 C -0.2455454533 0.0686518766 0.9563540430 C2 0.5043514000 1 H1_0 H 0.3259028877 -0.0462912720 0.6564300283 H 0.0677642000 0 H2_0 H 0.4086596934 0.0209939082 0.5849054488 H 0.0677642000 0 H3_0 H 0.0150844640 -0.0205217149 0.5834780809 H 0.0677642000 0 H8_0 H 0.0784332917 -0.0226946483 0.8333772714 H 0.1201610000 0 C3_0 C -0.6692118554 0.2764451174 0.8609706312 C3 -0.3694294000 2 C7_0 C -0.3363104626 0.2486760290 0.7135596063 C3 -0.1393062000 2 N2_0 N -0.3184238672 0.0697167656 1.0377484034 N -0.4826460000 1 N1_0 N -0.8304336539 0.2637719620 0.9539312950 N 0.6580224000 2 C4_0 C -0.7255651305 0.3359143861 0.8246415130 C3 -0.0094750000 2 C6_0 C -0.3941303254 0.3075384221 0.6794402191 C3 -0.1201610000 2 H7_0 H -0.1783411291 0.2168304480 0.6678143947 H 0.1201610000 0 O0_0 O -1.0227271486 0.3038571778 0.9957979866 O1 -0.3770620000 2 O1_0 O -0.7793599899 0.2115744913 0.9914832058 O1 -0.3770620000 2 C5_0 C -0.5896426812 0.3518252745 0.7347562231 C3 -0.1201610000 2 H4_0 H -0.8836121947 0.3680342815 0.8697906059 H 0.1201610000 0 H6_0 H -0.2815280429 0.3194961194 0.6088055392 H 0.1201610000 0 H5_0 H -0.6337429142 0.3976201625 0.7058244311 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_540 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 23.3561029030 _cell_length_b 7.1648737146 _cell_length_c 28.5015800836 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1233552612 0.8022881200 0.4007327100 S2 -0.0456008000 3 C8_0 C -0.1364309028 0.7555009197 0.3424658771 C3 0.4517458000 2 C11_0 C -0.0507852791 0.8385661591 0.3914878790 C3 0.0995224000 2 N0_0 N -0.1883679778 0.7129160178 0.3227358120 N -0.5066723000 2 C9_0 C -0.0850706426 0.7630048583 0.3167890640 C3 -0.4854364000 2 C1_0 C -0.0132708033 0.8951745024 0.4314922219 C4 -0.1639421000 3 C10_0 C -0.0368544838 0.8106926386 0.3453400073 C3 -0.1193350000 2 C2_0 C -0.2432884017 0.7336108028 0.3390223428 C3 0.4659746000 2 H0_0 H -0.1880564285 0.6599711647 0.2888912952 H 0.3325750000 0 C0_0 C -0.0820713860 0.7307177933 0.2680681186 C2 0.5043514000 1 H1_0 H -0.0318787174 1.0122801539 0.4512456691 H 0.0677642000 0 H2_0 H 0.0284137420 0.9408576354 0.4179871085 H 0.0677642000 0 H3_0 H -0.0063541935 0.7797359630 0.4563056584 H 0.0677642000 0 H8_0 H 0.0063591295 0.8217379713 0.3312455342 H 0.1201610000 0 C3_0 C -0.2908870835 0.6861749614 0.3094642325 C3 -0.3694294000 2 C7_0 C -0.2565319317 0.8037468927 0.3840895010 C3 -0.1393062000 2 N2_0 N -0.0793742211 0.7031023671 0.2275967097 N -0.4826460000 1 N1_0 N -0.2840160909 0.6097119700 0.2633103237 N 0.6580224000 2 C4_0 C -0.3475318145 0.7103526540 0.3250865759 C3 -0.0094750000 2 C6_0 C -0.3125636588 0.8236399743 0.3989652254 C3 -0.1201610000 2 H7_0 H -0.2226726853 0.8455093812 0.4080810659 H 0.1201610000 0 O0_0 O -0.2338681852 0.5765707282 0.2480726952 O1 -0.3770620000 2 O1_0 O -0.3270769042 0.5739745344 0.2392159093 O1 -0.3770620000 2 C5_0 C -0.3585874286 0.7769220544 0.3695906295 C3 -0.1201610000 2 H4_0 H -0.3816973976 0.6722898082 0.3010181793 H 0.1201610000 0 H6_0 H -0.3206714522 0.8782157606 0.4339596406 H 0.1201610000 0 H5_0 H -0.4023077880 0.7924406229 0.3821650666 H 0.1201610000 0 O1_1 O -0.1760866584 1.0143498518 0.4864738217 O1 -0.3770620000 2 N1_1 N -0.2192088137 1.0655593204 0.5086629812 N 0.6580224000 2 O0_1 O -0.2688337442 1.0581466489 0.4904605773 O1 -0.3770620000 2 C3_1 C -0.2130010355 1.1327622409 0.5557376628 C3 -0.3694294000 2 C2_1 C -0.2611019776 1.1740139119 0.5853259138 C3 0.4659746000 2 C4_1 C -0.1566218782 1.1497807285 0.5725388456 C3 -0.0094750000 2 N0_1 N -0.3157236825 1.1532100135 0.5683888430 N -0.5066723000 2 C7_1 C -0.2486047595 1.2330279947 0.6314874073 C3 -0.1393062000 2 C5_1 C -0.1462876341 1.2054351906 0.6180886016 C3 -0.1201610000 2 H4_1 H -0.1221289364 1.1175717459 0.5482207684 H 0.1201610000 0 C8_1 C -0.3680003781 1.1563140716 0.5901198433 C3 0.4517458000 2 H0_1 H -0.3152674096 1.1148939269 0.5332825795 H 0.3325750000 0 C6_1 C -0.1928376379 1.2467342155 0.6474602889 C3 -0.1201610000 2 H7_1 H -0.2829221326 1.2708065241 0.6554362099 H 0.1201610000 0 H5_1 H -0.1028379547 1.2200374024 0.6313831598 H 0.1201610000 0 S0_1 S -0.3817379014 1.2132972855 0.6478028077 S2 -0.0456008000 3 C9_1 C -0.4190601942 1.1043512829 0.5674560617 C3 -0.4854364000 2 H6_1 H -0.1852791394 1.2917070202 0.6833718188 H 0.1201610000 0 C11_1 C -0.4544766099 1.1672873268 0.6424802912 C3 0.0995224000 2 C0_1 C -0.4204508640 1.0361617240 0.5211010452 C2 0.5043514000 1 C10_1 C -0.4677572707 1.1116359015 0.5978618941 C3 -0.1193350000 2 C1_1 C -0.4920483977 1.1861173077 0.6845145132 C4 -0.1639421000 3 N2_1 N -0.4210801338 0.9752484723 0.4829080478 N -0.4826460000 1 H8_1 H -0.5106138142 1.0741241478 0.5861380157 H 0.1201610000 0 H1_1 H -0.4952081531 1.3314991776 0.6966755136 H 0.0677642000 0 H2_1 H -0.4756841321 1.1005865237 0.7135653672 H 0.0677642000 0 H3_1 H -0.5352046082 1.1361945015 0.6761125173 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_541 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.0752077716 _cell_length_b 26.4832743552 _cell_length_c 8.3988345606 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.9353059187 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1011080131 0.5396865683 -0.2535230008 S2 -0.0456008000 3 C8_0 C -0.0921785578 0.5837154691 -0.4022121685 C3 0.4517458000 2 C11_0 C -0.2534211970 0.5550794296 -0.2531515052 C3 0.0995224000 2 N0_0 N 0.0110629252 0.5953025485 -0.4595452842 N -0.5066723000 2 C9_0 C -0.2068411435 0.6081005052 -0.4543036107 C3 -0.4854364000 2 C1_0 C -0.3177179730 0.5290477367 -0.1383181270 C4 -0.1639421000 3 C10_0 C -0.2965853740 0.5915453774 -0.3669678366 C3 -0.1193350000 2 C2_0 C 0.1254525898 0.5729516883 -0.4348770543 C3 0.4659746000 2 H0_0 H 0.0056621351 0.6264973390 -0.5352236032 H 0.3325750000 0 C0_0 C -0.2328055377 0.6436980939 -0.5820422442 C2 0.5043514000 1 H1_0 H -0.3370991163 0.4892427380 -0.1713654676 H 0.0677642000 0 H2_0 H -0.4064174843 0.5476391158 -0.1397495444 H 0.0677642000 0 H3_0 H -0.2615650304 0.5299879994 -0.0127663911 H 0.0677642000 0 H8_0 H -0.3902706793 0.6065380113 -0.3900889985 H 0.1201610000 0 C3_0 C 0.2208010517 0.5945133275 -0.5048272718 C3 -0.3694294000 2 C7_0 C 0.1562419358 0.5281517837 -0.3431215195 C3 -0.1393062000 2 N2_0 N -0.2569944579 0.6728033653 -0.6896169949 N -0.4826460000 1 N1_0 N 0.2040909445 0.6405272459 -0.5967656924 N 0.6580224000 2 C4_0 C 0.3366667406 0.5708140632 -0.4869704976 C3 -0.0094750000 2 C6_0 C 0.2716271110 0.5058984415 -0.3250871868 C3 -0.1201610000 2 H7_0 H 0.0880790635 0.5093843009 -0.2885020349 H 0.1201610000 0 O0_0 O 0.0992983288 0.6623346506 -0.6238513808 O1 -0.3770620000 2 O1_0 O 0.2920683029 0.6587898910 -0.6478519774 O1 -0.3770620000 2 C5_0 C 0.3625674998 0.5268049841 -0.3978519705 C3 -0.1201610000 2 H4_0 H 0.4032602500 0.5878086719 -0.5484999858 H 0.1201610000 0 H6_0 H 0.2915588304 0.4709375925 -0.2557702639 H 0.1201610000 0 H5_0 H 0.4515160324 0.5079510665 -0.3843729072 H 0.1201610000 0 N1_1 N 0.0275469475 0.5945022002 0.0903351106 N 0.6580224000 2 O0_1 O -0.0558764147 0.5743189926 0.1464063346 O1 -0.3770620000 2 O1_1 O 0.1326014135 0.5736562359 0.1054212098 O1 -0.3770620000 2 C3_1 C 0.0046748273 0.6417782334 0.0066308016 C3 -0.3694294000 2 C2_1 C 0.0961947759 0.6671226903 -0.0612912625 C3 0.4659746000 2 C4_1 C -0.1126865891 0.6633277723 -0.0029150133 C3 -0.0094750000 2 N0_1 N 0.2117255549 0.6465961046 -0.0469333113 N -0.5066723000 2 C7_1 C 0.0612080171 0.7137322352 -0.1395286494 C3 -0.1393062000 2 C5_1 C -0.1433762338 0.7089659630 -0.0806566574 C3 -0.1201610000 2 H4_1 H -0.1765043494 0.6434536533 0.0563356110 H 0.1201610000 0 C8_1 C 0.3124599720 0.6627954147 -0.1025150020 C3 0.4517458000 2 H0_1 H 0.2220093507 0.6138083228 0.0218489346 H 0.3325750000 0 C6_1 C -0.0555329134 0.7338918999 -0.1495480466 C3 -0.1201610000 2 H7_1 H 0.1275698593 0.7357488045 -0.1882114271 H 0.1201610000 0 H5_1 H -0.2332653746 0.7262587673 -0.0854202723 H 0.1201610000 0 S0_1 S 0.3118590768 0.7057974044 -0.2581530870 S2 -0.0456008000 3 C9_1 C 0.4320222040 0.6429696424 -0.0473325008 C3 -0.4854364000 2 H6_1 H -0.0785162464 0.7701855835 -0.2093736272 H 0.1201610000 0 C11_1 C 0.4679430268 0.6964202155 -0.2542246761 C3 0.0995224000 2 C0_1 C 0.4634366413 0.6085168353 0.0833725556 C2 0.5043514000 1 C10_1 C 0.5183998636 0.6622883371 -0.1356830731 C3 -0.1193350000 2 C1_1 C 0.5278402248 0.7244674184 -0.3700772629 C4 -0.1639421000 3 N2_1 N 0.4903229706 0.5801651484 0.1926439038 N -0.4826460000 1 H8_1 H 0.6152202739 0.6510857937 -0.1095694014 H 0.1201610000 0 H1_1 H 0.6249277379 0.7127775200 -0.3527862008 H 0.0677642000 0 H2_1 H 0.4811300805 0.7168211061 -0.4976638267 H 0.0677642000 0 H3_1 H 0.5270900958 0.7655082302 -0.3505328463 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_542 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.9651210980 _cell_length_b 3.9150651315 _cell_length_c 30.5036052065 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.6416384686 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1045873147 0.9768930010 -0.2095567309 S2 -0.0456008000 3 C8_0 C 0.1151267150 1.0002810940 -0.1555058912 C3 0.4517458000 2 C11_0 C 0.0659194643 1.1698844479 -0.1984527107 C3 0.0995224000 2 N0_0 N 0.1444190154 0.8920577019 -0.1385979136 N -0.5066723000 2 C9_0 C 0.0892189069 1.1585472590 -0.1298143294 C3 -0.4854364000 2 C1_0 C 0.0428088870 1.2306420346 -0.2341848666 C4 -0.1639421000 3 C10_0 C 0.0615955122 1.2531642477 -0.1549424273 C3 -0.1193350000 2 C2_0 C 0.1723666305 0.7367749433 -0.1575391410 C3 0.4659746000 2 H0_0 H 0.1471115045 0.9386223970 -0.1054912723 H 0.3325750000 0 C0_0 C 0.0905318733 1.2256751899 -0.0844973319 C2 0.5043514000 1 H1_0 H 0.0341805394 0.9901836354 -0.2482725843 H 0.0677642000 0 H2_0 H 0.0547417022 1.3806994453 -0.2612455115 H 0.0677642000 0 H3_0 H 0.0207963015 1.3708543165 -0.2207639511 H 0.0677642000 0 H8_0 H 0.0393878066 1.3836027213 -0.1411349884 H 0.1201610000 0 C3_0 C 0.2010819609 0.6791927570 -0.1323118588 C3 -0.3694294000 2 C7_0 C 0.1750738766 0.6278134055 -0.2018065115 C3 -0.1393062000 2 N2_0 N 0.0911018990 1.2868987265 -0.0469366944 N -0.4826460000 1 N1_0 N 0.2023680369 0.7865471631 -0.0875202293 N 0.6580224000 2 C4_0 C 0.2301633849 0.5234871314 -0.1512875038 C3 -0.0094750000 2 C6_0 C 0.2038269028 0.4728178616 -0.2196826051 C3 -0.1201610000 2 H7_0 H 0.1544704879 0.6647444739 -0.2230113663 H 0.1201610000 0 O0_0 O 0.1762720744 0.9088441452 -0.0676715851 O1 -0.3770620000 2 O1_0 O 0.2292401962 0.7605927191 -0.0689555984 O1 -0.3770620000 2 C5_0 C 0.2318309944 0.4205685083 -0.1946425312 C3 -0.1201610000 2 H4_0 H 0.2510713200 0.4865745792 -0.1305034238 H 0.1201610000 0 H6_0 H 0.2040051470 0.3876176470 -0.2537170613 H 0.1201610000 0 H5_0 H 0.2544457468 0.2991232584 -0.2089028212 H 0.1201610000 0 N2_1 N 0.1622031219 1.0229298884 -0.3005521879 N -0.4826460000 1 C0_1 C 0.1615083786 1.1460397764 -0.3355027850 C2 0.5043514000 1 C9_1 C 0.1615627846 1.2862535336 -0.3780621840 C3 -0.4854364000 2 C8_1 C 0.1337126003 1.2814792799 -0.4040318656 C3 0.4517458000 2 C10_1 C 0.1904722242 1.4341157878 -0.4002740068 C3 -0.1193350000 2 S0_1 S 0.1442929743 1.4562978147 -0.4549877292 S2 -0.0456008000 3 N0_1 N 0.1032207812 1.1482468645 -0.3896853633 N -0.5066723000 2 C11_1 C 0.1852710372 1.5382489113 -0.4421321739 C3 0.0995224000 2 H8_1 H 0.2144815203 1.4587388376 -0.3855654087 H 0.1201610000 0 C2_1 C 0.0729937710 1.1392956614 -0.4084080317 C3 0.4659746000 2 H0_1 H 0.1017707699 1.0353974844 -0.3588839258 H 0.3325750000 0 C1_1 C 0.2093500203 1.6914813687 -0.4755945993 C4 -0.1639421000 3 C3_1 C 0.0442964777 0.9898542188 -0.3851289329 C3 -0.3694294000 2 C7_1 C 0.0678681635 1.2744580245 -0.4505153100 C3 -0.1393062000 2 H1_1 H 0.1975431677 1.8843840995 -0.4956867621 H 0.0677642000 0 H2_1 H 0.2198703932 1.4950959422 -0.4982127082 H 0.0677642000 0 H3_1 H 0.2301202937 1.8105776771 -0.4593342288 H 0.0677642000 0 N1_1 N 0.0459723123 0.8293315317 -0.3431423989 N 0.6580224000 2 C4_1 C 0.0127694750 0.9911908131 -0.4032319969 C3 -0.0094750000 2 C6_1 C 0.0366430681 1.2708127128 -0.4676498490 C3 -0.1201610000 2 H7_1 H 0.0883743171 1.3864421072 -0.4706204349 H 0.1201610000 0 O0_1 O 0.0201093720 0.7013898448 -0.3249901468 O1 -0.3770620000 2 O1_1 O 0.0738508732 0.8162369301 -0.3252536520 O1 -0.3770620000 2 C5_1 C 0.0085915261 1.1322008448 -0.4439874704 C3 -0.1201610000 2 H4_1 H -0.0080241599 0.8771689285 -0.3838961990 H 0.1201610000 0 H6_1 H 0.0343604472 1.3798365045 -0.5002048393 H 0.1201610000 0 H5_1 H -0.0160582555 1.1330499492 -0.4574487684 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_543 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4241984362 _cell_length_b 11.3016879248 _cell_length_c 13.7589370549 _cell_angle_alpha 113.6908576658 _cell_angle_beta 94.6502952831 _cell_angle_gamma 94.2432094290 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7138448847 0.7299785374 0.5189254592 S2 -0.0456008000 3 C8_0 C 0.8891305450 0.6942436018 0.5694232317 C3 0.4517458000 2 C11_0 C 0.8147203339 0.8218885627 0.4629848219 C3 0.0995224000 2 N0_0 N 0.9026297830 0.6156117043 0.6230075609 N -0.5066723000 2 C9_0 C 1.0224441912 0.7529208854 0.5433267571 C3 -0.4854364000 2 C1_0 C 0.7221973942 0.8790575765 0.3988654962 C4 -0.1639421000 3 C10_0 C 0.9771285905 0.8254964419 0.4831854850 C3 -0.1193350000 2 C2_0 C 0.7915629641 0.5631970708 0.6666972723 C3 0.4659746000 2 H0_0 H 1.0162644317 0.5920900614 0.6374396680 H 0.3325750000 0 C0_0 C 1.1812842788 0.7363123736 0.5715959819 C2 0.5043514000 1 H1_0 H 0.8023997394 0.9470525813 0.3813524551 H 0.0677642000 0 H2_0 H 0.6270825319 0.9325201798 0.4412718919 H 0.0677642000 0 H3_0 H 0.6659816987 0.8034074808 0.3217322679 H 0.0677642000 0 H8_0 H 1.0631316692 0.8762437961 0.4541626255 H 0.1201610000 0 C3_0 C 0.8380144697 0.4792362438 0.7166362023 C3 -0.3694294000 2 C7_0 C 0.6299180738 0.5884943789 0.6664818342 C3 -0.1393062000 2 N2_0 N 1.3118232926 0.7189187528 0.5945936320 N -0.4826460000 1 N1_0 N 0.9978715139 0.4453090354 0.7224440223 N 0.6580224000 2 C4_0 C 0.7261252590 0.4266449119 0.7634189125 C3 -0.0094750000 2 C6_0 C 0.5221777544 0.5359726211 0.7133103351 C3 -0.1201610000 2 H7_0 H 0.5860492352 0.6517909200 0.6307354663 H 0.1201610000 0 O0_0 O 1.0279769080 0.3642642763 0.7595580287 O1 -0.3770620000 2 O1_0 O 1.1069652790 0.4981843643 0.6893935972 O1 -0.3770620000 2 C5_0 C 0.5692822381 0.4545053188 0.7626044469 C3 -0.1201610000 2 H4_0 H 0.7672920055 0.3642488335 0.8008636496 H 0.1201610000 0 H6_0 H 0.3989289359 0.5589281040 0.7112333151 H 0.1201610000 0 H5_0 H 0.4852809262 0.4138640561 0.8004880089 H 0.1201610000 0 C5_1 C 0.7385602157 1.0777833667 0.7305464866 C3 -0.1201610000 2 C4_1 C 0.5994228146 1.0393383513 0.7619490754 C3 -0.0094750000 2 C6_1 C 0.8847077481 1.0434466322 0.7618689377 C3 -0.1201610000 2 H5_1 H 0.7348230919 1.1358779077 0.6837455636 H 0.1201610000 0 C3_1 C 0.6027069837 0.9658526174 0.8234489835 C3 -0.3694294000 2 H4_1 H 0.4841529220 1.0663888032 0.7422104875 H 0.1201610000 0 C7_1 C 0.8908602486 0.9703379018 0.8218585343 C3 -0.1393062000 2 H6_1 H 0.9964342370 1.0758423458 0.7404199098 H 0.1201610000 0 N1_1 N 0.4515113701 0.9321227667 0.8525725933 N 0.6580224000 2 C2_1 C 0.7508301403 0.9284289111 0.8550103445 C3 0.4659746000 2 H7_1 H 1.0076193354 0.9489544931 0.8459962745 H 0.1201610000 0 O0_1 O 0.3275718280 0.9675784034 0.8226933108 O1 -0.3770620000 2 O1_1 O 0.4476161656 0.8667405097 0.9092247592 O1 -0.3770620000 2 N0_1 N 0.7526858970 0.8567803867 0.9152097415 N -0.5066723000 2 C8_1 C 0.8712864110 0.7958980281 0.9437111535 C3 0.4517458000 2 H0_1 H 0.6393229252 0.8404798804 0.9346200871 H 0.3325750000 0 S0_1 S 1.0588490702 0.7816902311 0.9001944938 S2 -0.0456008000 3 C9_1 C 0.8530665324 0.7296404926 1.0099372597 C3 -0.4854364000 2 C11_1 C 1.1103778361 0.6834762070 0.9651120005 C3 0.0995224000 2 C0_1 C 0.7183277119 0.7252598695 1.0631028773 C2 0.5043514000 1 C10_1 C 0.9894875976 0.6658604120 1.0201386313 C3 -0.1193350000 2 C1_1 C 1.2674891074 0.6302218630 0.9562857015 C4 -0.1639421000 3 N2_1 N 0.6104524115 0.7191349106 1.1101624157 N -0.4826460000 1 H8_1 H 0.9964027345 0.6110785966 1.0693506612 H 0.1201610000 0 H1_1 H 1.2792017202 0.5650982995 0.8733286868 H 0.0677642000 0 H2_1 H 1.3684327256 0.7073409760 0.9844965524 H 0.0677642000 0 H3_1 H 1.2785219511 0.5740447267 1.0050016806 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_544 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 15.8942436315 _cell_length_b 3.9052302321 _cell_length_c 19.5081217671 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.4947869377 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1896434060 0.8416655685 -0.1747485675 S2 -0.0456008000 3 C8_0 C 0.2990663056 0.8108912602 -0.1937898825 C3 0.4517458000 2 C11_0 C 0.1874496765 0.6522345339 -0.0937458849 C3 0.0995224000 2 N0_0 N 0.3499068965 0.9184089554 -0.2527792602 N -0.5066723000 2 C9_0 C 0.3322735566 0.6534880365 -0.1388535919 C3 -0.4854364000 2 C1_0 C 0.1056757627 0.5951469866 -0.0469164614 C4 -0.1639421000 3 C10_0 C 0.2677756915 0.5662137588 -0.0826347622 C3 -0.1193350000 2 C2_0 C 0.3322506975 1.0842481573 -0.3109249777 C3 0.4659746000 2 H0_0 H 0.4147527078 0.8735615713 -0.2556231895 H 0.3325750000 0 C0_0 C 0.4195202812 0.5858064842 -0.1406138091 C2 0.5043514000 1 H1_0 H 0.0615904810 0.4386027807 -0.0721079128 H 0.0677642000 0 H2_0 H 0.0729295765 0.8368638268 -0.0315788947 H 0.0677642000 0 H3_0 H 0.1184440667 0.4632842759 0.0001585694 H 0.0677642000 0 H8_0 H 0.2810322733 0.4391122067 -0.0357889898 H 0.1201610000 0 C3_0 C 0.4001357703 1.1711626763 -0.3652001421 C3 -0.3694294000 2 C7_0 C 0.2491596885 1.1788141157 -0.3211068543 C3 -0.1393062000 2 N2_0 N 0.4922337151 0.5286297346 -0.1428362725 N -0.4826460000 1 N1_0 N 0.4877197679 1.0933177730 -0.3616252266 N 0.6580224000 2 C4_0 C 0.3831059162 1.3360101713 -0.4256640612 C3 -0.0094750000 2 C6_0 C 0.2338358804 1.3436301888 -0.3808684787 C3 -0.1201610000 2 H7_0 H 0.1951593791 1.1223967571 -0.2816842844 H 0.1201610000 0 O0_0 O 0.5066418325 0.9273784248 -0.3101614183 O1 -0.3770620000 2 O1_0 O 0.5437070489 1.1890443404 -0.4093735565 O1 -0.3770620000 2 C5_0 C 0.3009404755 1.4210336315 -0.4339338644 C3 -0.1201610000 2 H4_0 H 0.4361352099 1.3913227108 -0.4659732470 H 0.1201610000 0 H6_0 H 0.1686459340 1.4138201437 -0.3860565987 H 0.1201610000 0 H5_0 H 0.2888835777 1.5492435608 -0.4810512198 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_545 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.2327870259 _cell_length_b 4.2879873946 _cell_length_c 15.5481230104 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.8275560522 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1785307151 0.5783266528 -0.6067952742 S2 -0.0456008000 3 C8_0 C -0.1991683143 0.6221599535 -0.7081291051 C3 0.4517458000 2 C11_0 C -0.0975136827 0.8125915400 -0.6398446690 C3 0.0995224000 2 N0_0 N -0.2582411459 0.4899629218 -0.7337063645 N -0.5066723000 2 C9_0 C -0.1451657856 0.8186397275 -0.7648801266 C3 -0.4854364000 2 C1_0 C -0.0500387576 0.8866733890 -0.5783860983 C4 -0.1639421000 3 C10_0 C -0.0877123525 0.9213571671 -0.7249881991 C3 -0.1193350000 2 C2_0 C -0.3150604141 0.2874927743 -0.6914598483 C3 0.4659746000 2 H0_0 H -0.2600763182 0.5339491575 -0.7987176923 H 0.3325750000 0 C0_0 C -0.1499314038 0.9215729275 -0.8490542368 C2 0.5043514000 1 H1_0 H -0.0822423610 1.0260759838 -0.5208669012 H 0.0677642000 0 H2_0 H 0.0000084674 1.0218577347 -0.6152372551 H 0.0677642000 0 H3_0 H -0.0299778782 0.6760216807 -0.5517557653 H 0.0677642000 0 H8_0 H -0.0413321884 1.0767543462 -0.7583350049 H 0.1201610000 0 C3_0 C -0.3658277858 0.1631224093 -0.7387340376 C3 -0.3694294000 2 C7_0 C -0.3270886753 0.1890761653 -0.6018338507 C3 -0.1393062000 2 N2_0 N -0.1541549322 1.0189494386 -0.9179333446 N -0.4826460000 1 N1_0 N -0.3593828005 0.2360734424 -0.8308519574 N 0.6580224000 2 C4_0 C -0.4251973122 -0.0406239685 -0.6960394834 C3 -0.0094750000 2 C6_0 C -0.3853363071 -0.0150963440 -0.5615150728 C3 -0.1201610000 2 H7_0 H -0.2909952666 0.2755991924 -0.5619861101 H 0.1201610000 0 O0_0 O -0.3115426929 0.4391674527 -0.8707792850 O1 -0.3770620000 2 O1_0 O -0.4013485040 0.0981025929 -0.8696025948 O1 -0.3770620000 2 C5_0 C -0.4354604734 -0.1298264408 -0.6081584388 C3 -0.1201610000 2 H4_0 H -0.4621775519 -0.1275265224 -0.7347640508 H 0.1201610000 0 H6_0 H -0.3915537243 -0.0843279778 -0.4924106793 H 0.1201610000 0 H5_0 H -0.4817785124 -0.2878949982 -0.5764042657 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_546 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1876292743 _cell_length_b 3.9635349976 _cell_length_c 83.3090260820 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.5833599338 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0341859798 0.7216467065 0.5799676067 S2 -0.0456008000 3 C8_0 C 0.2515865229 0.5613798400 0.5750175449 C3 0.4517458000 2 C11_0 C 0.0520176588 0.6092568412 0.6000478033 C3 0.0995224000 2 N0_0 N 0.3409976821 0.5681900225 0.5603101191 N -0.5066723000 2 C9_0 C 0.3325526414 0.4172277204 0.5885667380 C3 -0.4854364000 2 C1_0 C -0.0977445061 0.6929336567 0.6120836712 C4 -0.1639421000 3 C10_0 C 0.2168871861 0.4484759140 0.6026389261 C3 -0.1193350000 2 C2_0 C 0.2915466782 0.6962662047 0.5457543956 C3 0.4659746000 2 H0_0 H 0.4728449977 0.4611513682 0.5596214863 H 0.3325750000 0 C0_0 C 0.5070949235 0.2566019434 0.5880173548 C2 0.5043514000 1 H1_0 H -0.1312485391 0.9628882636 0.6118696708 H 0.0677642000 0 H2_0 H -0.0509650043 0.6273371799 0.6241392537 H 0.0677642000 0 H3_0 H -0.2275911265 0.5572348728 0.6097029865 H 0.0677642000 0 H8_0 H 0.2559842880 0.3530814295 0.6143125389 H 0.1201610000 0 C3_0 C 0.4170542643 0.6669710743 0.5321516346 C3 -0.3694294000 2 C7_0 C 0.1201004497 0.8597303014 0.5431472376 C3 -0.1393062000 2 N2_0 N 0.6514854277 0.1193138215 0.5873895129 N -0.4826460000 1 N1_0 N 0.5938082554 0.5006103408 0.5328872554 N 0.6580224000 2 C4_0 C 0.3686862679 0.7957936428 0.5171079428 C3 -0.0094750000 2 C6_0 C 0.0762662224 0.9882442431 0.5282511990 C3 -0.1201610000 2 H7_0 H 0.0185727561 0.8881099991 0.5529465802 H 0.1201610000 0 O0_0 O 0.6937231929 0.4782686462 0.5204690823 O1 -0.3770620000 2 O1_0 O 0.6454006948 0.3755078676 0.5460748527 O1 -0.3770620000 2 C5_0 C 0.2008379826 0.9572605569 0.5150657987 C3 -0.1201610000 2 H4_0 H 0.4673039330 0.7614944203 0.5071589802 H 0.1201610000 0 H6_0 H -0.0564828507 1.1172222966 0.5269274680 H 0.1201610000 0 H5_0 H 0.1670637318 1.0597950194 0.5033693746 H 0.1201610000 0 H1_1 H 0.4485306158 0.9284463927 0.6265519103 H 0.0677642000 0 C1_1 C 0.3951485689 0.8615779466 0.6386013821 C4 -0.1639421000 3 C11_1 C 0.5387189038 0.9427322021 0.6506135505 C3 0.0995224000 2 H2_1 H 0.3610126132 0.5918293298 0.6387440478 H 0.0677642000 0 H3_1 H 0.2643144177 0.9978542148 0.6410596841 H 0.0677642000 0 S0_1 S 0.5109466561 0.8254732082 0.6706471537 S2 -0.0456008000 3 C10_1 C 0.7047672327 1.1045601108 0.6480159258 C3 -0.1193350000 2 C8_1 C 0.7260106288 0.9842334405 0.6755485687 C3 0.4517458000 2 C9_1 C 0.8134875844 1.1323188448 0.6620363233 C3 -0.4854364000 2 H8_1 H 0.7495165282 1.2030932931 0.6363740189 H 0.1201610000 0 N0_1 N 0.8093201907 0.9710122557 0.6901447566 N -0.5066723000 2 C0_1 C 0.9876431514 1.2931043940 0.6626137004 C2 0.5043514000 1 C2_1 C 0.7540354166 0.8369559755 0.7046399446 C3 0.4659746000 2 H0_1 H 0.9421074580 1.0731321343 0.6907083604 H 0.3325750000 0 N2_1 N 1.1315549602 1.4306158597 0.6633068615 N -0.4826460000 1 C3_1 C 0.8762783648 0.8528026037 0.7179983718 C3 -0.3694294000 2 C7_1 C 0.5795764062 0.6799787680 0.7074016413 C3 -0.1393062000 2 N1_1 N 1.0543866225 1.0153422861 0.7170872285 N 0.6580224000 2 C4_1 C 0.8230865960 0.7140616906 0.7329435150 C3 -0.0094750000 2 C6_1 C 0.5301862124 0.5438732679 0.7222113575 C3 -0.1201610000 2 H7_1 H 0.4799763546 0.6642746715 0.6978168416 H 0.1201610000 0 O0_1 O 1.1112202154 1.1456506754 0.7039411456 O1 -0.3770620000 2 O1_1 O 1.1504506361 1.0299528133 0.7293351587 O1 -0.3770620000 2 C5_1 C 0.6523177425 0.5592509087 0.7351084388 C3 -0.1201610000 2 H4_1 H 0.9197477102 0.7314864872 0.7427327805 H 0.1201610000 0 H6_1 H 0.3951282638 0.4211050252 0.7237027207 H 0.1201610000 0 H5_1 H 0.6142438442 0.4502289419 0.7467223054 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_547 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9632048777 _cell_length_b 15.4827590112 _cell_length_c 19.1484422734 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.8524720282 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3175351552 0.8550784839 -0.1594224179 S2 -0.0456008000 3 C8_0 C -0.3750937646 0.9592676552 -0.1892116113 C3 0.4517458000 2 C11_0 C -0.5248398461 0.8762294140 -0.0795359148 C3 0.0995224000 2 N0_0 N -0.2607014425 0.9945797959 -0.2513282004 N -0.5066723000 2 C9_0 C -0.5578727452 1.0079201654 -0.1387471884 C3 -0.4854364000 2 C1_0 C -0.5686659202 0.8077591436 -0.0252581802 C4 -0.1639421000 3 C10_0 C -0.6380311477 0.9596348258 -0.0769141621 C3 -0.1193350000 2 C2_0 C -0.0764032955 0.9609893124 -0.3068179036 C3 0.4659746000 2 H0_0 H -0.3056206580 1.0600379025 -0.2582423686 H 0.3325750000 0 C0_0 C -0.6577017959 1.0938723511 -0.1501767281 C2 0.5043514000 1 H1_0 H -0.7059941741 0.7518962149 -0.0453790415 H 0.0677642000 0 H2_0 H -0.7133131712 0.8340400341 0.0199236483 H 0.0677642000 0 H3_0 H -0.3257301522 0.7842760411 -0.0070103477 H 0.0677642000 0 H8_0 H -0.7768651996 0.9866867519 -0.0320536515 H 0.1201610000 0 C3_0 C 0.0343570068 1.0161647057 -0.3633318026 C3 -0.3694294000 2 C7_0 C 0.0138566976 0.8729359790 -0.3121844625 C3 -0.1393062000 2 N2_0 N -0.7446390518 1.1647829719 -0.1611355945 N -0.4826460000 1 N1_0 N -0.0358181265 1.1070984309 -0.3647113935 N 0.6580224000 2 C4_0 C 0.2187808490 0.9824917175 -0.4212165836 C3 -0.0094750000 2 C6_0 C 0.1991678899 0.8414447655 -0.3693530794 C3 -0.1201610000 2 H7_0 H -0.0685724521 0.8272266143 -0.2719729134 H 0.1201610000 0 O0_0 O -0.2250793126 1.1401548443 -0.3171428555 O1 -0.3770620000 2 O1_0 O 0.0907508459 1.1518987255 -0.4132006630 O1 -0.3770620000 2 C5_0 C 0.3014228520 0.8959659243 -0.4247858426 C3 -0.1201610000 2 H4_0 H 0.2902468863 1.0273034645 -0.4628321833 H 0.1201610000 0 H6_0 H 0.2625839236 0.7730481765 -0.3704575369 H 0.1201610000 0 H5_0 H 0.4447305787 0.8704717171 -0.4698219217 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_548 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7101915320 _cell_length_b 11.5865707242 _cell_length_c 14.0709034112 _cell_angle_alpha 103.5618891491 _cell_angle_beta 94.0246261275 _cell_angle_gamma 78.3551233202 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8075031156 0.8258626346 0.3975660805 S2 -0.0456008000 3 C8_0 C 0.5863289027 0.8637333809 0.3662226514 C3 0.4517458000 2 C11_0 C 0.8037361243 0.6722658429 0.3745305117 C3 0.0995224000 2 N0_0 N 0.4892221768 0.9772948210 0.3693253868 N -0.5066723000 2 C9_0 C 0.5140308455 0.7585355690 0.3366721830 C3 -0.4854364000 2 C1_0 C 0.9661206378 0.5846469458 0.3924604397 C4 -0.1639421000 3 C10_0 C 0.6392706302 0.6509276910 0.3419014408 C3 -0.1193350000 2 C2_0 C 0.5349317008 1.0887624706 0.3899238861 C3 0.4659746000 2 H0_0 H 0.3556897204 0.9832211710 0.3509300197 H 0.3325750000 0 C0_0 C 0.3369093632 0.7606301727 0.3038239400 C2 0.5043514000 1 H1_0 H 0.9502013916 0.4921587319 0.3576563423 H 0.0677642000 0 H2_0 H 0.9909890130 0.5900356500 0.4712518513 H 0.0677642000 0 H3_0 H 1.0842942001 0.6015690385 0.3627205333 H 0.0677642000 0 H8_0 H 0.6061733805 0.5612781224 0.3194058114 H 0.1201610000 0 C3_0 C 0.4035571477 1.1942369125 0.3841159201 C3 -0.3694294000 2 C7_0 C 0.7090785034 1.1074894542 0.4160215185 C3 -0.1393062000 2 N2_0 N 0.1894200693 0.7629979299 0.2765291180 N -0.4826460000 1 N1_0 N 0.2220365805 1.1885524574 0.3581402324 N 0.6580224000 2 C4_0 C 0.4486727796 1.3091657306 0.4028618509 C3 -0.0094750000 2 C6_0 C 0.7501885559 1.2216461911 0.4346473973 C3 -0.1201610000 2 H7_0 H 0.8153461402 1.0312378356 0.4200644704 H 0.1201610000 0 O0_0 O 0.1173074871 1.2814617871 0.3456715879 O1 -0.3770620000 2 O1_0 O 0.1698428066 1.0896231524 0.3494521203 O1 -0.3770620000 2 C5_0 C 0.6203711525 1.3237588095 0.4283910869 C3 -0.1201610000 2 H4_0 H 0.3443533842 1.3853030464 0.3955648181 H 0.1201610000 0 H6_0 H 0.8872426363 1.2305685618 0.4520444784 H 0.1201610000 0 H5_0 H 0.6543092620 1.4131142522 0.4421834384 H 0.1201610000 0 H8_1 H 0.9810703342 0.6335677901 0.1823644266 H 0.1201610000 0 C10_1 C 0.9621537456 0.5437585930 0.1437760785 C3 -0.1193350000 2 C9_1 C 1.0974765260 0.4382436350 0.1385641830 C3 -0.4854364000 2 C11_1 C 0.8092507540 0.5203399862 0.0944885907 C3 0.0995224000 2 C0_1 C 1.2698987173 0.4376508276 0.1793812291 C2 0.5043514000 1 C8_1 C 1.0447498322 0.3329936355 0.0841960970 C3 0.4517458000 2 S0_1 S 0.8286270413 0.3668742739 0.0418853131 S2 -0.0456008000 3 C1_1 C 0.6422482753 0.6072501460 0.0828968777 C4 -0.1639421000 3 N2_1 N 1.4147703151 0.4357866709 0.2112824800 N -0.4826460000 1 N0_1 N 1.1478153471 0.2193669872 0.0743562642 N -0.5066723000 2 H1_1 H 0.5306259800 0.5884760032 0.1175366305 H 0.0677642000 0 H2_1 H 0.6052794712 0.6043112326 0.0056045003 H 0.0677642000 0 H3_1 H 0.6587055277 0.6997052707 0.1174877828 H 0.0677642000 0 C2_1 C 1.1568879352 0.1197674112 -0.0016754460 C3 0.4659746000 2 H0_1 H 1.2335486528 0.2025622797 0.1314415352 H 0.3325750000 0 C3_1 C 1.2610356808 0.0054548908 0.0074731146 C3 -0.3694294000 2 C7_1 C 1.0677138991 0.1243135417 -0.0922402711 C3 -0.1393062000 2 N1_1 N 1.3527301422 -0.0122522771 0.0967813884 N 0.6580224000 2 C4_1 C 1.2747394777 -0.0960013318 -0.0713348273 C3 -0.0094750000 2 C6_1 C 1.0820803712 0.0232011545 -0.1686247388 C3 -0.1201610000 2 H7_1 H 0.9873980775 0.2091312307 -0.1030884161 H 0.1201610000 0 O0_1 O 1.3625557271 0.0791124989 0.1656036878 O1 -0.3770620000 2 O1_1 O 1.4204081914 -0.1163950227 0.1052291418 O1 -0.3770620000 2 C5_1 C 1.1859016391 -0.0881852872 -0.1589187464 C3 -0.1201610000 2 H4_1 H 1.3579641513 -0.1800154141 -0.0610498422 H 0.1201610000 0 H6_1 H 1.0112452943 0.0312788333 -0.2371487770 H 0.1201610000 0 H5_1 H 1.1968578569 -0.1670781511 -0.2196363691 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_549 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8759274201 _cell_length_b 19.9147079198 _cell_length_c 15.6372045168 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.5687290285 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1567530007 0.2196320693 0.0819207355 S2 -0.0456008000 3 C8_0 C -0.2241595387 0.2350496386 0.1864451699 C3 0.4517458000 2 C11_0 C -0.0692515480 0.1351370953 0.1024901398 C3 0.0995224000 2 N0_0 N -0.3155015901 0.2951188524 0.2193710138 N -0.5066723000 2 C9_0 C -0.1819994954 0.1754851825 0.2352382645 C3 -0.4854364000 2 C1_0 C 0.0142377317 0.0901860761 0.0328846288 C4 -0.1639421000 3 C10_0 C -0.0946560257 0.1195508530 0.1862824635 C3 -0.1193350000 2 C2_0 C -0.3232092377 0.3590791853 0.1871938854 C3 0.4659746000 2 H0_0 H -0.3805602834 0.2941752488 0.2807601986 H 0.3325750000 0 C0_0 C -0.2217158250 0.1709649080 0.3229250416 C2 0.5043514000 1 H1_0 H -0.2264746594 0.0695339586 -0.0066170607 H 0.0677642000 0 H2_0 H 0.1751725408 0.0479302747 0.0623283515 H 0.0677642000 0 H3_0 H 0.1576558795 0.1163168629 -0.0115014991 H 0.0677642000 0 H8_0 H -0.0521002718 0.0691585506 0.2127279754 H 0.1201610000 0 C3_0 C -0.4188968900 0.4144458907 0.2368678017 C3 -0.3694294000 2 C7_0 C -0.2387854134 0.3748119307 0.1052639071 C3 -0.1393062000 2 N2_0 N -0.2552820249 0.1656002765 0.3955561463 N -0.4826460000 1 N1_0 N -0.5292968666 0.4059647712 0.3187196307 N 0.6580224000 2 C4_0 C -0.4132890728 0.4806103938 0.2059111975 C3 -0.0094750000 2 C6_0 C -0.2350424868 0.4403344364 0.0764026396 C3 -0.1201610000 2 H7_0 H -0.1754244121 0.3356347137 0.0623229282 H 0.1201610000 0 O0_0 O -0.5338804231 0.3475260261 0.3509059139 O1 -0.3770620000 2 O1_0 O -0.6226479500 0.4561163068 0.3567724355 O1 -0.3770620000 2 C5_0 C -0.3182185111 0.4943016763 0.1268940576 C3 -0.1201610000 2 H4_0 H -0.4866101928 0.5204040425 0.2466016430 H 0.1201610000 0 H6_0 H -0.1659956136 0.4490149468 0.0128483924 H 0.1201610000 0 H5_0 H -0.3122816500 0.5459927018 0.1043556713 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_550 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9043875653 _cell_length_b 7.2461628255 _cell_length_c 83.6414831405 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.9329902260 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0165694810 0.5664100917 -0.3312726487 S2 -0.0456008000 3 C8_0 C -0.1288076263 0.7823933103 -0.3262081914 C3 0.4517458000 2 C11_0 C -0.1219665430 0.5933601191 -0.3513440891 C3 0.0995224000 2 N0_0 N -0.1031492426 0.8642397629 -0.3114090567 N -0.5066723000 2 C9_0 C -0.2860419346 0.8706189172 -0.3397432584 C3 -0.4854364000 2 C1_0 C -0.0700015402 0.4447661196 -0.3632572827 C4 -0.1639421000 3 C10_0 C -0.2764783114 0.7612540850 -0.3538810066 C3 -0.1193350000 2 C2_0 C 0.0362951308 0.8059980597 -0.2968006798 C3 0.4659746000 2 H0_0 H -0.2076876278 0.9954246841 -0.3106338276 H 0.3325750000 0 C0_0 C -0.4442728705 1.0446252346 -0.3390909819 C2 0.5043514000 1 H1_0 H -0.1772953527 0.4883740121 -0.3751367110 H 0.0677642000 0 H2_0 H -0.1955703225 0.3160421593 -0.3599604518 H 0.0677642000 0 H3_0 H 0.2032173650 0.4128195402 -0.3640573985 H 0.0677642000 0 H8_0 H -0.3823801295 0.8076824289 -0.3655461285 H 0.1201610000 0 C3_0 C 0.0229076819 0.9236122880 -0.2830385583 C3 -0.3694294000 2 C7_0 C 0.1976424990 0.6327471027 -0.2943246467 C3 -0.1393062000 2 N2_0 N -0.5813080621 1.1880036506 -0.3383898184 N -0.4826460000 1 N1_0 N -0.1340955146 1.1027138247 -0.2837736324 N 0.6580224000 2 C4_0 C 0.1591886100 0.8648390347 -0.2678897543 C3 -0.0094750000 2 C6_0 C 0.3342474315 0.5785979185 -0.2793374979 C3 -0.1201610000 2 H7_0 H 0.2169086042 0.5377287493 -0.3042836704 H 0.1201610000 0 O0_0 O -0.2753695835 1.1605824989 -0.2969483658 O1 -0.3770620000 2 O1_0 O -0.1315889576 1.1985823945 -0.2713841836 O1 -0.3770620000 2 C5_0 C 0.3143306945 0.6943537331 -0.2659643340 C3 -0.1201610000 2 H4_0 H 0.1348590591 0.9570344132 -0.2577763888 H 0.1201610000 0 H6_0 H 0.4600584578 0.4446054847 -0.2780754715 H 0.1201610000 0 H5_0 H 0.4168863764 0.6513297297 -0.2541261908 H 0.1201610000 0 H3_1 H 0.0947971939 1.0123259708 -0.3758586278 H 0.0677642000 0 C1_1 C -0.0136399071 1.0555577400 -0.3877294179 C4 -0.1639421000 3 C11_1 C 0.0370807029 0.9065396090 -0.3996186810 C3 0.0995224000 2 H1_1 H 0.1115202880 1.1841621624 -0.3910851298 H 0.0677642000 0 H2_1 H -0.2867074720 1.0875267604 -0.3868785499 H 0.0677642000 0 S0_1 S -0.1048540271 0.9323988652 -0.4196612107 S2 -0.0456008000 3 C10_1 C 0.1923153492 0.7388546382 -0.3970704424 C3 -0.1193350000 2 C8_1 C 0.0396349636 0.7161267730 -0.4246874537 C3 0.4517458000 2 C9_1 C 0.1998141585 0.6287860147 -0.4111759581 C3 -0.4854364000 2 H8_1 H 0.3002316198 0.6931119127 -0.3854193816 H 0.1201610000 0 N0_1 N 0.0099536089 0.6331008907 -0.4394307821 N -0.5066723000 2 C0_1 C 0.3584781850 0.4548997402 -0.4118324780 C2 0.5043514000 1 C2_1 C -0.1343694540 0.6898655876 -0.4539960880 C3 0.4659746000 2 H0_1 H 0.1129877150 0.5015306000 -0.4401728251 H 0.3325750000 0 N2_1 N 0.4958979370 0.3116416290 -0.4125482066 N -0.4826460000 1 C3_1 C -0.1239163883 0.5711682996 -0.4676934632 C3 -0.3694294000 2 C7_1 C -0.2977550095 0.8625510619 -0.4565099452 C3 -0.1393062000 2 N1_1 N 0.0399893107 0.3938469469 -0.4670512252 N 0.6580224000 2 C4_1 C -0.2695428356 0.6271903461 -0.4827396063 C3 -0.0094750000 2 C6_1 C -0.4429907622 0.9140728994 -0.4714214213 C3 -0.1201610000 2 H7_1 H -0.3130257596 0.9589755450 -0.4466230812 H 0.1201610000 0 O0_1 O 0.1788096121 0.3354174577 -0.4538473571 O1 -0.3770620000 2 O1_1 O 0.0466724039 0.3003162179 -0.4795516770 O1 -0.3770620000 2 C5_1 C -0.4298517324 0.7962268046 -0.4847034752 C3 -0.1201610000 2 H4_1 H -0.2490874100 0.5335251467 -0.4927588508 H 0.1201610000 0 H6_1 H -0.5713742070 1.0474406858 -0.4726691810 H 0.1201610000 0 H5_1 H -0.5452201833 0.8358537025 -0.4964184354 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_551 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.7034205801 _cell_length_b 41.1278498073 _cell_length_c 8.5447134207 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.4264197985 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6409808182 0.9027602792 0.5259904696 S2 -0.0456008000 3 C8_0 C -0.7015335614 0.9119394049 0.7427812273 C3 0.4517458000 2 C11_0 C -0.6244154776 0.9434051227 0.4651431039 C3 0.0995224000 2 N0_0 N -0.7252610036 0.8902466999 0.8731000637 N -0.5066723000 2 C9_0 C -0.7151235485 0.9457884524 0.7670843148 C3 -0.4854364000 2 C1_0 C -0.5681269342 0.9524177094 0.2789023521 C4 -0.1639421000 3 C10_0 C -0.6694306988 0.9631078206 0.6077227216 C3 -0.1193350000 2 C2_0 C -0.7310143089 0.8568952494 0.8786123460 C3 0.4659746000 2 H0_0 H -0.7382190389 0.8998459860 0.9901411816 H 0.3325750000 0 C0_0 C -0.7720364371 0.9613231102 0.9305137986 C2 0.5043514000 1 H1_0 H -0.4446412870 0.9376992944 0.1857251876 H 0.0677642000 0 H2_0 H -0.5245008569 0.9780837665 0.2563947361 H 0.0677642000 0 H3_0 H -0.6896115077 0.9491396355 0.2468951349 H 0.0677642000 0 H8_0 H -0.6710217218 0.9895159306 0.6013542171 H 0.1201610000 0 C3_0 C -0.7445008057 0.8398640343 1.0306826665 C3 -0.3694294000 2 C7_0 C -0.7264261516 0.8375306539 0.7399445181 C3 -0.1393062000 2 N2_0 N -0.8220370194 0.9748999065 1.0650932509 N -0.4826460000 1 N1_0 N -0.7478548630 0.8562653363 1.1801690514 N 0.6580224000 2 C4_0 C -0.7557394667 0.8057415971 1.0400422137 C3 -0.0094750000 2 C6_0 C -0.7359592310 0.8039159583 0.7516331374 C3 -0.1201610000 2 H7_0 H -0.7215247736 0.8489403600 0.6231264614 H 0.1201610000 0 O0_0 O -0.7550592611 0.8401370634 1.3062354288 O1 -0.3770620000 2 O1_0 O -0.7412956084 0.8870906936 1.1806429798 O1 -0.3770620000 2 C5_0 C -0.7513576809 0.7876834908 0.9019959387 C3 -0.1201610000 2 H4_0 H -0.7721632954 0.7943046340 1.1608225149 H 0.1201610000 0 H6_0 H -0.7350997199 0.7900977574 0.6423423752 H 0.1201610000 0 H5_0 H -0.7650188528 0.7613153514 0.9115148452 H 0.1201610000 0 N1_1 N -0.1594762679 0.8979996570 0.3417606926 N 0.6580224000 2 O0_1 O -0.1494411991 0.9141047814 0.2144869155 O1 -0.3770620000 2 O1_1 O -0.1671311778 0.8671623689 0.3417791124 O1 -0.3770620000 2 C3_1 C -0.1649558125 0.9144326487 0.4918630641 C3 -0.3694294000 2 C2_1 C -0.1803415197 0.8974854238 0.6447515438 C3 0.4659746000 2 C4_1 C -0.1551354996 0.9485751907 0.4832822370 C3 -0.0094750000 2 N0_1 N -0.1858458350 0.8642145631 0.6503301418 N -0.5066723000 2 C7_1 C -0.1874878885 0.9167723972 0.7845979406 C3 -0.1393062000 2 C5_1 C -0.1644377850 0.9665268357 0.6234211746 C3 -0.1201610000 2 H4_1 H -0.1367687452 0.9600001923 0.3617523752 H 0.1201610000 0 C8_1 C -0.2096923565 0.8426112974 0.7808907085 C3 0.4517458000 2 H0_1 H -0.1722736896 0.8545646613 0.5331412066 H 0.3325750000 0 C6_1 C -0.1808150831 0.9503677115 0.7743489255 C3 -0.1201610000 2 H7_1 H -0.1932386059 0.9052720879 0.9015414089 H 0.1201610000 0 H5_1 H -0.1569090210 0.9929310348 0.6175748508 H 0.1201610000 0 S0_1 S -0.2704544862 0.8514628811 0.9980041066 S2 -0.0456008000 3 C9_1 C -0.1947446908 0.8088079780 0.7551922945 C3 -0.4854364000 2 H6_1 H -0.1851619358 0.9646137120 0.8836306342 H 0.1201610000 0 C11_1 C -0.2848198258 0.8106695088 1.0563007135 C3 0.0995224000 2 C0_1 C -0.1318113227 0.7938567271 0.5897412757 C2 0.5043514000 1 C10_1 C -0.2400151498 0.7911525671 0.9132153554 C3 -0.1193350000 2 C1_1 C -0.3364493137 0.8009656484 1.2406470217 C4 -0.1639421000 3 N2_1 N -0.0744527328 0.7809771681 0.4523549798 N -0.4826460000 1 H8_1 H -0.2323842376 0.7647713618 0.9177364057 H 0.1201610000 0 H1_1 H -0.3789660924 0.7752171895 1.2593172826 H 0.0677642000 0 H2_1 H -0.4590717424 0.8153761550 1.3375063302 H 0.0677642000 0 H3_1 H -0.2124299749 0.8038780038 1.2694970321 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_552 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2678598601 _cell_length_b 3.9710560515 _cell_length_c 81.6095818580 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.6961616773 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0064465551 0.6652605419 0.0808139151 S2 -0.0456008000 3 C8_0 C 0.2076387840 0.8138859528 0.0756755175 C3 0.4517458000 2 C11_0 C 0.0191505727 0.8031327686 0.1009588964 C3 0.0995224000 2 N0_0 N 0.2909219082 0.7813010407 0.0609183195 N -0.5066723000 2 C9_0 C 0.2936408071 0.9743227959 0.0891984037 C3 -0.4854364000 2 C1_0 C -0.1282957412 0.7438173536 0.1129326980 C4 -0.1639421000 3 C10_0 C 0.1844440952 0.9630887941 0.1034458597 C3 -0.1193350000 2 C2_0 C 0.2344532998 0.6340295187 0.0464348704 C3 0.4659746000 2 H0_0 H 0.4234285405 0.8766693490 0.0601906143 H 0.3325750000 0 C0_0 C 0.4656207052 1.1351092063 0.0883543529 C2 0.5043514000 1 H1_0 H -0.2584710026 0.8583614018 0.1086309821 H 0.0677642000 0 H2_0 H -0.0870792237 0.8552949688 0.1247806955 H 0.0677642000 0 H3_0 H -0.1542021346 0.4741540628 0.1147272264 H 0.0677642000 0 H8_0 H 0.2271803161 1.0763259838 0.1150831180 H 0.1201610000 0 C3_0 C 0.3548626907 0.6299577143 0.0328040769 C3 -0.3694294000 2 C7_0 C 0.0598428385 0.4821577626 0.0439686598 C3 -0.1393062000 2 N2_0 N 0.6073862599 1.2735325645 0.0874267084 N -0.4826460000 1 N1_0 N 0.5322794281 0.7890448310 0.0332505407 N 0.6580224000 2 C4_0 C 0.3000145749 0.4751808227 0.0179758015 C3 -0.0094750000 2 C6_0 C 0.0087054806 0.3301317535 0.0292555970 C3 -0.1201610000 2 H7_0 H -0.0389612118 0.4834951270 0.0537082983 H 0.1201610000 0 O0_0 O 0.6253864584 0.7912570224 0.0206637104 O1 -0.3770620000 2 O1_0 O 0.5907889290 0.9292164083 0.0463793881 O1 -0.3770620000 2 C5_0 C 0.1296319183 0.3242153305 0.0161506078 C3 -0.1201610000 2 H4_0 H 0.3946609931 0.4764665170 0.0079455760 H 0.1201610000 0 H6_0 H -0.1265570948 0.2126321945 0.0280192447 H 0.1201610000 0 H5_0 H 0.0909663877 0.2048948605 0.0045600071 H 0.1201610000 0 H4_1 H 0.2131280851 0.5264465708 0.1336324762 H 0.1201610000 0 C4_1 C 0.3188569503 0.5298518280 0.1433414447 C3 -0.0094750000 2 C3_1 C 0.2772073649 0.3804785992 0.1584039382 C3 -0.3694294000 2 C5_1 C 0.4882557919 0.6771441961 0.1410675674 C3 -0.1201610000 2 N1_1 N 0.0997752484 0.2247049056 0.1593274207 N 0.6580224000 2 C2_1 C 0.4096793892 0.3788846126 0.1717985010 C3 0.4659746000 2 C6_1 C 0.6199733016 0.6765477953 0.1540290047 C3 -0.1201610000 2 H5_1 H 0.5189024112 0.7922212633 0.1293563574 H 0.1201610000 0 O0_1 O -0.0055677907 0.2256824513 0.1469893958 O1 -0.3770620000 2 O1_1 O 0.0534034277 0.0846675183 0.1725656754 O1 -0.3770620000 2 N0_1 N 0.3658464558 0.2345065538 0.1864252242 N -0.5066723000 2 C7_1 C 0.5817841143 0.5305732127 0.1689546490 C3 -0.1393062000 2 H6_1 H 0.7537527950 0.7944005047 0.1525044810 H 0.1201610000 0 C8_1 C 0.4609180274 0.2051810240 0.2010978823 C3 0.4517458000 2 H0_1 H 0.2328362196 0.1385310903 0.1859276846 H 0.3325750000 0 H7_1 H 0.6887271136 0.5332918762 0.1785546757 H 0.1201610000 0 S0_1 S 0.6789029815 0.3543201325 0.2060049752 S2 -0.0456008000 3 C9_1 C 0.3852299599 0.0464014581 0.2147288534 C3 -0.4854364000 2 C11_1 C 0.6685061559 0.2182377499 0.2262012699 C3 0.0995224000 2 C0_1 C 0.2128592516 -0.1151112994 0.2139618330 C2 0.5043514000 1 C10_1 C 0.5050772080 0.0593064598 0.2288839893 C3 -0.1193350000 2 C1_1 C 0.8237158958 0.2815338510 0.2381393166 C4 -0.1639421000 3 N2_1 N 0.0706321551 -0.2540001112 0.2130014518 N -0.4826460000 1 H8_1 H 0.4710560038 -0.0504299635 0.2406207226 H 0.1201610000 0 H1_1 H 0.8419215043 0.5517835668 0.2405585809 H 0.0677642000 0 H2_1 H 0.9542662883 0.1874230126 0.2335316240 H 0.0677642000 0 H3_1 H 0.7968042489 0.1544517283 0.2497747974 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_553 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8542487852 _cell_length_b 8.1991963604 _cell_length_c 10.8800603431 _cell_angle_alpha 86.1566435104 _cell_angle_beta 104.2544819760 _cell_angle_gamma 61.7304781099 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8908933018 0.8262392751 0.6232039632 S2 -0.0456008000 3 C8_0 C 1.1171075123 0.6109876582 0.6642605710 C3 0.4517458000 2 C11_0 C 0.8779855266 0.8588767947 0.4610309382 C3 0.0995224000 2 N0_0 N 1.2061002629 0.4886836339 0.7842806716 N -0.5066723000 2 C9_0 C 1.1801770605 0.5686867062 0.5554802170 C3 -0.4854364000 2 C1_0 C 0.7039148627 1.0285074661 0.3633003965 C4 -0.1639421000 3 C10_0 C 1.0413562943 0.7108141054 0.4403113136 C3 -0.1193350000 2 C2_0 C 1.2243187255 0.5358086865 0.9035289909 C3 0.4659746000 2 H0_0 H 1.2463263556 0.3488088488 0.7887113313 H 0.3325750000 0 C0_0 C 1.3614799843 0.4028509598 0.5615596980 C2 0.5043514000 1 H1_0 H 0.6947074169 1.1605077876 0.3856065999 H 0.0677642000 0 H2_0 H 0.5581980341 1.0385197635 0.3598125986 H 0.0677642000 0 H3_0 H 0.7213136246 1.0163005085 0.2668171400 H 0.0677642000 0 H8_0 H 1.0634576510 0.7037541432 0.3455871974 H 0.1201610000 0 C3_0 C 1.2591685388 0.4106298333 1.0165275754 C3 -0.3694294000 2 C7_0 C 1.2123291938 0.7100272217 0.9199731662 C3 -0.1393062000 2 N2_0 N 1.5139383699 0.2655878058 0.5689396410 N -0.4826460000 1 N1_0 N 1.2716305313 0.2310434339 1.0114543505 N 0.6580224000 2 C4_0 C 1.2778684696 0.4619351767 1.1379668130 C3 -0.0094750000 2 C6_0 C 1.2344127603 0.7571029581 1.0402198642 C3 -0.1201610000 2 H7_0 H 1.1897202277 0.8062398359 0.8357643193 H 0.1201610000 0 O0_0 O 1.2825049317 0.1681054558 0.9088223890 O1 -0.3770620000 2 O1_0 O 1.2705764161 0.1415284679 1.1080345061 O1 -0.3770620000 2 C5_0 C 1.2663457392 0.6330593597 1.1502637571 C3 -0.1201610000 2 H4_0 H 1.3032915054 0.3620719580 1.2209976144 H 0.1201610000 0 H6_0 H 1.2312377267 0.8899852930 1.0500017630 H 0.1201610000 0 H5_0 H 1.2872555826 0.6705198843 1.2447045756 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_554 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.5391106666 _cell_length_b 8.8266100261 _cell_length_c 18.8434797914 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8184557661 0.9412897732 0.2461028495 S2 -0.0456008000 3 C8_0 C -0.7467791219 1.0368987590 0.3041615649 C3 0.4517458000 2 C11_0 C -0.7267802314 0.8617531820 0.1996890882 C3 0.0995224000 2 N0_0 N -0.7725045843 1.1335122323 0.3573308934 N -0.5066723000 2 C9_0 C -0.6543500349 1.0083319421 0.2867911621 C3 -0.4854364000 2 C1_0 C -0.7432290104 0.7622479858 0.1370391313 C4 -0.1639421000 3 C10_0 C -0.6446540327 0.9068691570 0.2280589791 C3 -0.1193350000 2 C2_0 C -0.8553296515 1.1582802625 0.3902796752 C3 0.4659746000 2 H0_0 H -0.7209207246 1.1977414002 0.3805553140 H 0.3325750000 0 C0_0 C -0.5803418858 1.0791022412 0.3219867645 C2 0.5043514000 1 H1_0 H -0.7934974280 0.6725474613 0.1483769445 H 0.0677642000 0 H2_0 H -0.6782625858 0.7080417403 0.1218059570 H 0.0677642000 0 H3_0 H -0.7689303751 0.8278883131 0.0915723892 H 0.0677642000 0 H8_0 H -0.5787199923 0.8665390486 0.2082556912 H 0.1201610000 0 C3_0 C -0.8635168883 1.2747668645 0.4429753420 C3 -0.3694294000 2 C7_0 C -0.9349746870 1.0722012126 0.3761264319 C3 -0.1393062000 2 N2_0 N -0.5194550285 1.1415642640 0.3504210471 N -0.4826460000 1 N1_0 N -0.7875769228 1.3680678941 0.4636571630 N 0.6580224000 2 C4_0 C -0.9473701540 1.3017041177 0.4777984573 C3 -0.0094750000 2 C6_0 C -1.0165940399 1.0993014037 0.4117594694 C3 -0.1201610000 2 H7_0 H -0.9311505046 0.9773001756 0.3394523155 H 0.1201610000 0 O0_0 O -0.8007446927 1.4785462173 0.5035637787 O1 -0.3770620000 2 O1_0 O -0.7076507909 1.3366409154 0.4408147034 O1 -0.3770620000 2 C5_0 C -1.0238711572 1.2152064551 0.4625005165 C3 -0.1201610000 2 H4_0 H -0.9495366157 1.3892817832 0.5183311145 H 0.1201610000 0 H6_0 H -1.0755396520 1.0264457233 0.4011013744 H 0.1201610000 0 H5_0 H -1.0879111014 1.2337939692 0.4909870532 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_555 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 21.6275995658 _cell_length_b 3.9790815779 _cell_length_c 13.8590574312 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4883360566 0.2206192564 0.3652943824 S2 -0.0456008000 3 C8_0 C 0.4362188472 0.3519991937 0.2786136243 C3 0.4517458000 2 C11_0 C 0.5418971573 0.0851789511 0.2799647407 C3 0.0995224000 2 N0_0 N 0.3803861717 0.5059451900 0.2933109787 N -0.5066723000 2 C9_0 C 0.4599304389 0.2890758691 0.1860404957 C3 -0.4854364000 2 C1_0 C 0.6022242412 -0.0566596566 0.3119684523 C4 -0.1639421000 3 C10_0 C 0.5198087088 0.1373219262 0.1886321322 C3 -0.1193350000 2 C2_0 C 0.3492142741 0.5974512523 0.3753019993 C3 0.4659746000 2 H0_0 H 0.3567366557 0.5848617689 0.2320030650 H 0.3325750000 0 C0_0 C 0.4282990570 0.3869388521 0.1015963619 C2 0.5043514000 1 H1_0 H 0.6284640341 -0.1444016878 0.2491493212 H 0.0677642000 0 H2_0 H 0.5963804578 -0.2676560836 0.3621937068 H 0.0677642000 0 H3_0 H 0.6303311061 0.1325031370 0.3495214041 H 0.0677642000 0 H8_0 H 0.5455151113 0.0711038298 0.1238614818 H 0.1201610000 0 C3_0 C 0.2921194980 0.7799864658 0.3678104041 C3 -0.3694294000 2 C7_0 C 0.3697818325 0.5203495828 0.4694806012 C3 -0.1393062000 2 N2_0 N 0.4015156272 0.4784023361 0.0329486076 N -0.4826460000 1 N1_0 N 0.2681615023 0.8927288608 0.2770964857 N 0.6580224000 2 C4_0 C 0.2577924460 0.8646775370 0.4503797680 C3 -0.0094750000 2 C6_0 C 0.3352386180 0.6076834139 0.5498743658 C3 -0.1201610000 2 H7_0 H 0.4126970873 0.3824093759 0.4794097416 H 0.1201610000 0 O0_0 O 0.2219417728 1.0800167766 0.2758157322 O1 -0.3770620000 2 O1_0 O 0.2947610997 0.8049684083 0.1994798372 O1 -0.3770620000 2 C5_0 C 0.2788081010 0.7784349293 0.5410102906 C3 -0.1201610000 2 H4_0 H 0.2143735397 0.9988869883 0.4413517872 H 0.1201610000 0 H6_0 H 0.3517822603 0.5389518591 0.6215048288 H 0.1201610000 0 H5_0 H 0.2518810402 0.8417624428 0.6045928981 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_556 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 21.1357605505 _cell_length_b 3.8864573926 _cell_length_c 28.7308993538 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1004022422 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3587252620 0.1931460785 0.8844420120 S2 -0.0456008000 3 C8_0 C -0.3504791119 0.3672709474 0.8294879900 C3 0.4517458000 2 C11_0 C -0.4369705208 0.0766646243 0.8755829648 C3 0.0995224000 2 N0_0 N -0.2971989911 0.5191145549 0.8108185677 N -0.5066723000 2 C9_0 C -0.4069860636 0.3296956618 0.8049039766 C3 -0.4854364000 2 C1_0 C -0.4744732928 -0.0833356621 0.9143635593 C4 -0.1639421000 3 C10_0 C -0.4556222680 0.1636634306 0.8317058647 C3 -0.1193350000 2 C2_0 C -0.2406360603 0.6094959147 0.8302629879 C3 0.4659746000 2 H0_0 H -0.2994873725 0.6000894217 0.7765025801 H 0.3325750000 0 C0_0 C -0.4144345916 0.4645359053 0.7597668894 C2 0.5043514000 1 H1_0 H -0.4489713740 -0.2974589137 0.9304529608 H 0.0677642000 0 H2_0 H -0.5194937291 -0.1785694221 0.9010039554 H 0.0677642000 0 H3_0 H -0.4852511203 0.1040077274 0.9421620538 H 0.0677642000 0 H8_0 H -0.5025228704 0.1117440302 0.8182633440 H 0.1201610000 0 C3_0 C -0.1934464285 0.7877555813 0.8029702131 C3 -0.3694294000 2 C7_0 C -0.2253742588 0.5381052750 0.8769988713 C3 -0.1393062000 2 N2_0 N -0.4194402559 0.5854983136 0.7226459622 N -0.4826460000 1 N1_0 N -0.2041670677 0.9008484865 0.7564222731 N 0.6580224000 2 C4_0 C -0.1345619915 0.8729958632 0.8219669445 C3 -0.0094750000 2 C6_0 C -0.1674918051 0.6285098314 0.8950596122 C3 -0.1201610000 2 H7_0 H -0.2592636179 0.4101214357 0.8999370556 H 0.1201610000 0 O0_0 O -0.2551462293 0.8171700952 0.7365021386 O1 -0.3770620000 2 O1_0 O -0.1637230811 1.0842666067 0.7362481866 O1 -0.3770620000 2 C5_0 C -0.1211754035 0.7942441760 0.8675379060 C3 -0.1201610000 2 H4_0 H -0.1010566451 1.0089362966 0.7995197281 H 0.1201610000 0 H6_0 H -0.1577190856 0.5687079365 0.9312395062 H 0.1201610000 0 H5_0 H -0.0762427312 0.8663229364 0.8827436396 H 0.1201610000 0 O1_1 O -0.3419453346 0.7527005134 0.9754368250 O1 -0.3770620000 2 N1_1 N -0.2990331196 0.8763102306 0.9995727388 N 0.6580224000 2 O0_1 O -0.2501304826 1.0115390878 0.9809561618 O1 -0.3770620000 2 C3_1 C -0.3051322949 0.8663452071 1.0492384808 C3 -0.3694294000 2 C2_1 C -0.2570824650 0.9939267767 1.0794535526 C3 0.4659746000 2 C4_1 C -0.3612431535 0.7211646285 1.0675992860 C3 -0.0094750000 2 N0_1 N -0.2017679601 1.1286406340 1.0613357300 N -0.5066723000 2 C7_1 C -0.2695486027 0.9688891321 1.1277408509 C3 -0.1393062000 2 C5_1 C -0.3715139125 0.7011473900 1.1150405096 C3 -0.1201610000 2 H4_1 H -0.3955954541 0.6256928262 1.0429476904 H 0.1201610000 0 C8_1 C -0.1491404830 1.2582616381 1.0826795032 C3 0.4517458000 2 H0_1 H -0.2007364950 1.1171082079 1.0253125091 H 0.3325750000 0 C6_1 C -0.3250643920 0.8275260408 1.1450135779 C3 -0.1201610000 2 H7_1 H -0.2352073059 1.0586229912 1.1526940614 H 0.1201610000 0 H5_1 H -0.4143694058 0.5858921412 1.1295960907 H 0.1201610000 0 S0_1 S -0.1437131290 1.3856464976 1.1399757097 S2 -0.0456008000 3 C9_1 C -0.0915917339 1.3197526412 1.0590388823 C3 -0.4854364000 2 H6_1 H -0.3324326217 0.8139239306 1.1825261653 H 0.1201610000 0 C11_1 C -0.0654273418 1.5137445922 1.1331522596 C3 0.0995224000 2 C0_1 C -0.0822842829 1.2304864010 1.0118809089 C2 0.5043514000 1 C10_1 C -0.0446072730 1.4659822964 1.0882571567 C3 -0.1193350000 2 C1_1 C -0.0302781990 1.6456618957 1.1741360686 C4 -0.1639421000 3 N2_1 N -0.0761643595 1.1501976830 0.9727647745 N -0.4826460000 1 H8_1 H 0.0025550887 1.5341945638 1.0755677512 H 0.1201610000 0 H1_1 H 0.0154263560 1.7492655172 1.1622893191 H 0.0677642000 0 H2_1 H -0.0567642973 1.8482981470 1.1926350709 H 0.0677642000 0 H3_1 H -0.0208902985 1.4402436979 1.1995292297 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_557 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 33.4563336727 _cell_length_b 37.2545404115 _cell_length_c 3.8272545580 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0357849404 0.4556946263 -1.0650115750 S2 -0.0456008000 3 C8_0 C -0.0753258404 0.4278476080 -0.9599683049 C3 0.4517458000 2 C11_0 C -0.0002111946 0.4252571557 -0.9151377926 C3 0.0995224000 2 N0_0 N -0.1152967405 0.4336610696 -1.0142755931 N -0.5066723000 2 C9_0 C -0.0607488530 0.3960870874 -0.8092154327 C3 -0.4854364000 2 C1_0 C 0.0432260805 0.4337095268 -0.9414403372 C4 -0.1639421000 3 C10_0 C -0.0181925361 0.3950266763 -0.7878919657 C3 -0.1193350000 2 C2_0 C -0.1359627069 0.4621697882 -1.1493466768 C3 0.4659746000 2 H0_0 H -0.1344544021 0.4127690168 -0.9484816327 H 0.3325750000 0 C0_0 C -0.0869352357 0.3692837824 -0.6864779558 C2 0.5043514000 1 H1_0 H 0.0532324768 0.4349550594 -1.2146995341 H 0.0677642000 0 H2_0 H 0.0608569052 0.4125978905 -0.8149014289 H 0.0677642000 0 H3_0 H 0.0506757100 0.4595597235 -0.8184550265 H 0.0677642000 0 H8_0 H -0.0019474248 0.3723834232 -0.6782531218 H 0.1201610000 0 C3_0 C -0.1785439448 0.4602486479 -1.1894119472 C3 -0.3694294000 2 C7_0 C -0.1174435851 0.4944788883 -1.2547022977 C3 -0.1393062000 2 N2_0 N -0.1102177539 0.3483908884 -0.5824372430 N -0.4826460000 1 N1_0 N -0.2013570498 0.4294589443 -1.0869789550 N 0.6580224000 2 C4_0 C -0.2000677542 0.4893626454 -1.3287868566 C3 -0.0094750000 2 C6_0 C -0.1392390453 0.5229245554 -1.3875978113 C3 -0.1201610000 2 H7_0 H -0.0852818250 0.4973917526 -1.2272338041 H 0.1201610000 0 O0_0 O -0.1837608358 0.4029254180 -0.9472335126 O1 -0.3770620000 2 O1_0 O -0.2382228494 0.4293083487 -1.1354171006 O1 -0.3770620000 2 C5_0 C -0.1809069393 0.5205974667 -1.4261590964 C3 -0.1201610000 2 H4_0 H -0.2322414776 0.4862502434 -1.3558030737 H 0.1201610000 0 H6_0 H -0.1241894257 0.5476177528 -1.4643803553 H 0.1201610000 0 H5_0 H -0.1978355826 0.5430871125 -1.5308814126 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_558 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.1920720157 _cell_length_b 3.9400470620 _cell_length_c 30.0247851112 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.1148139410 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2075247999 0.7646199289 -0.0326153740 S2 -0.0456008000 3 C8_0 C 0.2178556866 0.5936506268 -0.0831587564 C3 0.4517458000 2 C11_0 C 0.1639082760 0.7365775022 -0.0450416408 C3 0.0995224000 2 N0_0 N 0.2518012743 0.5213725447 -0.0889964357 N -0.5066723000 2 C9_0 C 0.1881351783 0.5245489844 -0.1094502533 C3 -0.4854364000 2 C1_0 C 0.1385661412 0.8370021636 -0.0122241562 C4 -0.1639421000 3 C10_0 C 0.1578407991 0.6089695256 -0.0871383085 C3 -0.1193350000 2 C2_0 C 0.2705754007 0.5559414229 -0.1259833212 C3 0.4659746000 2 H0_0 H 0.2664326690 0.4241489643 -0.0623230606 H 0.3325750000 0 C0_0 C 0.1870394519 0.3631961079 -0.1513879500 C2 0.5043514000 1 H1_0 H 0.1428920631 0.6989488129 0.0194204725 H 0.0677642000 0 H2_0 H 0.1127388628 0.7776729664 -0.0259577086 H 0.0677642000 0 H3_0 H 0.1399936903 1.1093158953 -0.0045909376 H 0.0677642000 0 H8_0 H 0.1322077795 0.5661816010 -0.1017414637 H 0.1201610000 0 C3_0 C 0.3051013993 0.4349970941 -0.1254516555 C3 -0.3694294000 2 C7_0 C 0.2575478046 0.7162737389 -0.1653369084 C3 -0.1393062000 2 N2_0 N 0.1852251286 0.2253451409 -0.1859912651 N -0.4826460000 1 N1_0 N 0.3211859554 0.2691624409 -0.0874327113 N 0.6580224000 2 C4_0 C 0.3247176343 0.4709549667 -0.1630454986 C3 -0.0094750000 2 C6_0 C 0.2773200265 0.7490119030 -0.2019033785 C3 -0.1201610000 2 H7_0 H 0.2318216724 0.8205795966 -0.1666499402 H 0.1201610000 0 O0_0 O 0.3508968842 0.1613319501 -0.0891079740 O1 -0.3770620000 2 O1_0 O 0.3047110438 0.2320901831 -0.0523357566 O1 -0.3770620000 2 C5_0 C 0.3109908914 0.6253693136 -0.2012073913 C3 -0.1201610000 2 H4_0 H 0.3506950821 0.3728733236 -0.1609309863 H 0.1201610000 0 H6_0 H 0.2666243927 0.8774053208 -0.2316673559 H 0.1201610000 0 H5_0 H 0.3258196414 0.6528781449 -0.2305748180 H 0.1201610000 0 H8_1 H 0.1186437723 1.0387488597 -0.1452499903 H 0.1201610000 0 C10_1 C 0.0930427206 1.0021941450 -0.1602890780 C3 -0.1193350000 2 C9_1 C 0.0627030951 1.0908483852 -0.1383136420 C3 -0.4854364000 2 C11_1 C 0.0870940857 0.8778490085 -0.2025729557 C3 0.0995224000 2 C0_1 C 0.0637062428 1.2478624495 -0.0960413787 C2 0.5043514000 1 C8_1 C 0.0330857138 1.0287742063 -0.1651104318 C3 0.4517458000 2 S0_1 S 0.0434873876 0.8583225042 -0.2157242148 S2 -0.0456008000 3 C1_1 C 0.1125955991 0.7713369806 -0.2348806399 C4 -0.1639421000 3 N2_1 N 0.0653768653 1.3813170659 -0.0611248314 N -0.4826460000 1 N0_1 N -0.0008296891 1.1028641588 -0.1592920881 N -0.5066723000 2 H1_1 H 0.1384624053 0.8161809070 -0.2202817791 H 0.0677642000 0 H2_1 H 0.1094264090 0.9130259770 -0.2663671584 H 0.0677642000 0 H3_1 H 0.1100466673 0.5018561708 -0.2435611489 H 0.0677642000 0 C2_1 C -0.0200686718 1.0477899582 -0.1231026967 C3 0.4659746000 2 H0_1 H -0.0154075764 1.2036746170 -0.1857710357 H 0.3325750000 0 C3_1 C -0.0551641366 1.1510671456 -0.1241358320 C3 -0.3694294000 2 C7_1 C -0.0069504220 0.8820953044 -0.0841999819 C3 -0.1393062000 2 N1_1 N -0.0715293986 1.3192728878 -0.1618887528 N 0.6580224000 2 C4_1 C -0.0753022081 1.0915904606 -0.0875317972 C3 -0.0094750000 2 C6_1 C -0.0272018663 0.8270372851 -0.0485568244 C3 -0.1201610000 2 H7_1 H 0.0192877157 0.7915754163 -0.0824441360 H 0.1201610000 0 O0_1 O -0.1021289864 1.3999717171 -0.1611045123 O1 -0.3770620000 2 O1_1 O -0.0543837763 1.3838962059 -0.1957329806 O1 -0.3770620000 2 C5_1 C -0.0615065886 0.9316888545 -0.0497937662 C3 -0.1201610000 2 H4_1 H -0.1017604201 1.1756336447 -0.0900887512 H 0.1201610000 0 H6_1 H -0.0163725743 0.6968156688 -0.0190409789 H 0.1201610000 0 H5_1 H -0.0768572598 0.8834805763 -0.0213550886 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_559 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2452344059 _cell_length_b 3.9094799971 _cell_length_c 83.3784367450 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.8602590226 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2005755787 0.2406907562 0.7063896607 S2 -0.0456008000 3 C8_0 C 0.0158037321 0.3940003325 0.7014480535 C3 0.4517458000 2 C11_0 C -0.1783101809 0.3611352588 0.7263584742 C3 0.0995224000 2 N0_0 N 0.1008937200 0.3827318580 0.6867634534 N -0.5066723000 2 C9_0 C 0.1005969440 0.5399988955 0.7149453503 C3 -0.4854364000 2 C1_0 C -0.3279932410 0.2912884332 0.7381986768 C4 -0.1639421000 3 C10_0 C -0.0118517180 0.5164855778 0.7289745368 C3 -0.1193350000 2 C2_0 C 0.0451898932 0.2590751702 0.6721631275 C3 0.4659746000 2 H0_0 H 0.2324713488 0.4873099111 0.6860556354 H 0.3325750000 0 C0_0 C 0.2740895003 0.7008794208 0.7142290728 C2 0.5043514000 1 H1_0 H -0.3443440386 0.0159361012 0.7403779770 H 0.0677642000 0 H2_0 H -0.4615028809 0.3868537887 0.7339430148 H 0.0677642000 0 H3_0 H -0.2957327438 0.4169563057 0.7496314249 H 0.0677642000 0 H8_0 H 0.0296870913 0.6161540118 0.7405939334 H 0.1201610000 0 C3_0 C 0.1651947396 0.2876252063 0.6584966194 C3 -0.3694294000 2 C7_0 C -0.1276865639 0.1008050476 0.6696207378 C3 -0.1393062000 2 N2_0 N 0.4172633767 0.8393000277 0.7133740770 N -0.4826460000 1 N1_0 N 0.3439416860 0.4441732205 0.6592992276 N 0.6580224000 2 C4_0 C 0.1089883443 0.1682961128 0.6433649023 C3 -0.0094750000 2 C6_0 C -0.1792138286 -0.0192904439 0.6546621415 C3 -0.1201610000 2 H7_0 H -0.2244632502 0.0708359546 0.6795077804 H 0.1201610000 0 O0_0 O 0.4413774533 0.4575444074 0.6469621732 O1 -0.3770620000 2 O1_0 O 0.3999704526 0.5691061854 0.6724703071 O1 -0.3770620000 2 C5_0 C -0.0611650197 0.0152474622 0.6413752669 C3 -0.1201610000 2 H4_0 H 0.2029349511 0.2038629794 0.6333150791 H 0.1201610000 0 H6_0 H -0.3130304754 -0.1435334160 0.6533528387 H 0.1201610000 0 H5_0 H -0.1021717787 -0.0742787647 0.6295546898 H 0.1201610000 0 H4_1 H -0.2986111844 0.5009403043 0.6178272409 H 0.1201610000 0 C4_1 C -0.3901734531 0.5409987478 0.6076877001 C3 -0.0094750000 2 C3_1 C -0.3306163568 0.4278431235 0.5925227715 C3 -0.3694294000 2 C5_1 C -0.5606810057 0.6935815249 0.6095948910 C3 -0.1201610000 2 N1_1 N -0.1516294127 0.2719872382 0.5917942109 N 0.6580224000 2 C2_1 C -0.4475106883 0.4624034593 0.5787335106 C3 0.4659746000 2 C6_1 C -0.6755516457 0.7345129349 0.5961878668 C3 -0.1201610000 2 H5_1 H -0.6044118263 0.7777469618 0.6214465587 H 0.1201610000 0 O0_1 O -0.0933390453 0.1499514089 0.5786135191 O1 -0.3770620000 2 O1_1 O -0.0561659905 0.2564648144 0.6041946792 O1 -0.3770620000 2 N0_1 N -0.3886120652 0.3445149676 0.5641030303 N -0.5066723000 2 C7_1 C -0.6206925814 0.6207164213 0.5811890567 C3 -0.1393062000 2 H6_1 H -0.8094761394 0.8588948648 0.5974390808 H 0.1201610000 0 C8_1 C -0.4698451980 0.3411342999 0.5492762030 C3 0.4517458000 2 H0_1 H -0.2574867292 0.2384682209 0.5649032225 H 0.3325750000 0 H7_1 H -0.7150052838 0.6556706380 0.5711987583 H 0.1201610000 0 S0_1 S -0.6855317757 0.4946650927 0.5441990684 S2 -0.0456008000 3 C9_1 C -0.3812082083 0.2038531574 0.5357340492 C3 -0.4854364000 2 C11_1 C -0.6580318843 0.3856290750 0.5241126005 C3 0.0995224000 2 C0_1 C -0.2072868925 0.0446340820 0.5364025621 C2 0.5043514000 1 C10_1 C -0.4901993107 0.2343669112 0.5215844768 C3 -0.1193350000 2 C1_1 C -0.8060989057 0.4554183788 0.5121738279 C4 -0.1639421000 3 N2_1 N -0.0639386408 -0.0933510301 0.5371053178 N -0.4826460000 1 H8_1 H -0.4435250471 0.1456766569 0.5099065893 H 0.1201610000 0 H1_1 H -0.9355244358 0.3279598476 0.5155390822 H 0.0677642000 0 H2_1 H -0.8366731354 0.7298123325 0.5112710610 H 0.0677642000 0 H3_1 H -0.7628339042 0.3626868486 0.5003165281 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_560 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 39.1596895896 _cell_length_b 3.8933899660 _cell_length_c 15.5375251062 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.2755109222 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4103228314 0.7939875642 -0.3182966977 S2 -0.0456008000 3 C8_0 C -0.4002165062 0.6959882415 -0.2100417054 C3 0.4517458000 2 C11_0 C -0.4521463259 0.6435038072 -0.3192858632 C3 0.0995224000 2 N0_0 N -0.3698678860 0.7580150706 -0.1597636742 N -0.5066723000 2 C9_0 C -0.4285973728 0.5464511679 -0.1764496466 C3 -0.4854364000 2 C1_0 C -0.4762781875 0.6528165676 -0.4003956367 C4 -0.1639421000 3 C10_0 C -0.4578271913 0.5203716083 -0.2395989541 C3 -0.1193350000 2 C2_0 C -0.3396638094 0.9026467530 -0.1785082321 C3 0.4659746000 2 H0_0 H -0.3690707392 0.7002249060 -0.0943575388 H 0.3325750000 0 C0_0 C -0.4274104712 0.4326884643 -0.0901586503 C2 0.5043514000 1 H1_0 H -0.4652090874 0.5200617835 -0.4532454060 H 0.0677642000 0 H2_0 H -0.4821510986 0.9168475926 -0.4221875740 H 0.0677642000 0 H3_0 H -0.5004566472 0.5258296491 -0.3893826013 H 0.0677642000 0 H8_0 H -0.4821257600 0.4087513653 -0.2260715856 H 0.1201610000 0 C3_0 C -0.3127000477 0.9695986617 -0.1102937509 C3 -0.3694294000 2 C7_0 C -0.3331998693 0.9925823046 -0.2633208057 C3 -0.1393062000 2 N2_0 N -0.4257688296 0.3358450135 -0.0184005749 N -0.4826460000 1 N1_0 N -0.3150464090 0.8747120075 -0.0218261625 N 0.6580224000 2 C4_0 C -0.2820374857 1.1289047068 -0.1282054829 C3 -0.0094750000 2 C6_0 C -0.3027404517 1.1477296616 -0.2794572850 C3 -0.1201610000 2 H7_0 H -0.3519327042 0.9340940323 -0.3182695334 H 0.1201610000 0 O0_0 O -0.3414092256 0.7164432971 -0.0022964215 O1 -0.3770620000 2 O1_0 O -0.2908033727 0.9463712815 0.0342334681 O1 -0.3770620000 2 C5_0 C -0.2770009459 1.2206737808 -0.2117036326 C3 -0.1201610000 2 H4_0 H -0.2624570402 1.1754494173 -0.0742888680 H 0.1201610000 0 H6_0 H -0.2990344918 1.2132668249 -0.3460117318 H 0.1201610000 0 H5_0 H -0.2533001923 1.3480598457 -0.2240903402 H 0.1201610000 0 H4_1 H -0.2334606386 0.7611445476 -0.3290635931 H 0.1201610000 0 C4_1 C -0.2128078822 0.8847636013 -0.3588270140 C3 -0.0094750000 2 C3_1 C -0.1839749653 1.0005938495 -0.3047027119 C3 -0.3694294000 2 C5_1 C -0.2145462475 0.9243217304 -0.4474607290 C3 -0.1201610000 2 N1_1 N -0.1834443231 0.9286283290 -0.2139575249 N 0.6580224000 2 C2_1 C -0.1561540462 1.1712632894 -0.3402123400 C3 0.4659746000 2 C6_1 C -0.1869530582 1.0778217705 -0.4834161985 C3 -0.1201610000 2 H5_1 H -0.2369475634 0.8301802169 -0.4882133091 H 0.1201610000 0 O0_1 O -0.2067140544 0.7490847299 -0.1883512060 O1 -0.3770620000 2 O1_1 O -0.1591735335 1.0456750487 -0.1613124182 O1 -0.3770620000 2 N0_1 N -0.1290034656 1.2970589035 -0.2859871839 N -0.5066723000 2 C7_1 C -0.1585874598 1.1989087489 -0.4312701926 C3 -0.1393062000 2 H6_1 H -0.1874395307 1.1026925167 -0.5533493342 H 0.1201610000 0 C8_1 C -0.0991218504 1.4554714740 -0.3020889596 C3 0.4517458000 2 H0_1 H -0.1322113352 1.2493532280 -0.2216132025 H 0.3325750000 0 H7_1 H -0.1381524721 1.3190780361 -0.4625753679 H 0.1201610000 0 S0_1 S -0.0858032970 1.5429094275 -0.4019489915 S2 -0.0456008000 3 C9_1 C -0.0743750466 1.5675800371 -0.2356935727 C3 -0.4854364000 2 C11_1 C -0.0471095784 1.7172288716 -0.3568050222 C3 0.0995224000 2 C0_1 C -0.0783014472 1.5257163112 -0.1474042534 C2 0.5043514000 1 C10_1 C -0.0450283165 1.7160198319 -0.2683357881 C3 -0.1193350000 2 C1_1 C -0.0212563173 1.8383160399 -0.4135087080 C4 -0.1639421000 3 N2_1 N -0.0817581374 1.4850936037 -0.0741516337 N -0.4826460000 1 H8_1 H -0.0232858642 1.8217806649 -0.2272029932 H 0.1201610000 0 H1_1 H -0.0329613586 2.0074947131 -0.4650425801 H 0.0677642000 0 H2_1 H -0.0005838550 1.9763537282 -0.3747243797 H 0.0677642000 0 H3_1 H -0.0095136803 1.6220961286 -0.4451715004 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_561 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1991962221 _cell_length_b 8.1126137169 _cell_length_c 18.4769520901 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.2811230241 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0716001709 0.7004471232 -0.6314204664 S2 -0.0456008000 3 C8_0 C -0.2654043337 0.7549990246 -0.6474362798 C3 0.4517458000 2 C11_0 C -0.0720046445 0.5131356024 -0.6772935319 C3 0.0995224000 2 N0_0 N -0.3528043207 0.8961072380 -0.6254016604 N -0.5066723000 2 C9_0 C -0.3268969323 0.6300036318 -0.6876039370 C3 -0.4854364000 2 C1_0 C 0.0739127434 0.4010433223 -0.6839669865 C4 -0.1639421000 3 C10_0 C -0.2158756340 0.4935504210 -0.7037927020 C3 -0.1193350000 2 C2_0 C -0.3137154485 1.0330672986 -0.5888711460 C3 0.4659746000 2 H0_0 H -0.4734301651 0.9019850258 -0.6348398113 H 0.3325750000 0 C0_0 C -0.4803460074 0.6453164353 -0.7108219860 C2 0.5043514000 1 H1_0 H 0.1825552592 0.4539105512 -0.7203770967 H 0.0677642000 0 H2_0 H 0.0433971202 0.2818978637 -0.7061079814 H 0.0677642000 0 H3_0 H 0.1111049065 0.3776174060 -0.6307853805 H 0.0677642000 0 H8_0 H -0.2443391684 0.3847141515 -0.7336681946 H 0.1201610000 0 C3_0 C -0.4381225981 1.1545713536 -0.5630812723 C3 -0.3694294000 2 C7_0 C -0.1538843791 1.0621817918 -0.5732066382 C3 -0.1393062000 2 N2_0 N -0.6078251876 0.6636910053 -0.7297540647 N -0.4826460000 1 N1_0 N -0.6044898018 1.1446954085 -0.5767815628 N 0.6580224000 2 C4_0 C -0.4024444865 1.2895958237 -0.5209897139 C3 -0.0094750000 2 C6_0 C -0.1214471859 1.1968296723 -0.5321657776 C3 -0.1201610000 2 H7_0 H -0.0519698540 0.9794844877 -0.5947347828 H 0.1201610000 0 O0_0 O -0.6456202799 1.0255281800 -0.6138237622 O1 -0.3770620000 2 O1_0 O -0.7065130590 1.2541997611 -0.5510615011 O1 -0.3770620000 2 C5_0 C -0.2463527377 1.3111612587 -0.5047253538 C3 -0.1201610000 2 H4_0 H -0.5034967714 1.3743115564 -0.5012662811 H 0.1201610000 0 H6_0 H 0.0045635757 1.2133236006 -0.5223751322 H 0.1201610000 0 H5_0 H -0.2212919047 1.4163011415 -0.4718020577 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_562 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3862789625 _cell_length_b 10.9327134518 _cell_length_c 13.9227139234 _cell_angle_alpha 87.0266908634 _cell_angle_beta 87.0576145609 _cell_angle_gamma 109.4953549654 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0079585051 0.2502240204 0.4409066829 S2 -0.0456008000 3 C8_0 C -0.1206589887 0.2786542481 0.3469142107 C3 0.4517458000 2 C11_0 C 0.1182428858 0.4124638899 0.4399405120 C3 0.0995224000 2 N0_0 N -0.2480256650 0.1875222871 0.3056388616 N -0.5066723000 2 C9_0 C -0.0595093032 0.4114891090 0.3157141612 C3 -0.4854364000 2 C1_0 C 0.2504167943 0.4512871036 0.5107816570 C4 -0.1639421000 3 C10_0 C 0.0756113844 0.4857737956 0.3696816460 C3 -0.1193350000 2 C2_0 C -0.3307124749 0.0583075199 0.3313424172 C3 0.4659746000 2 H0_0 H -0.2982018524 0.2191643546 0.2468142168 H 0.3325750000 0 C0_0 C -0.1267838010 0.4646194943 0.2399255676 C2 0.5043514000 1 H1_0 H 0.3655531064 0.4320227926 0.4853209376 H 0.0677642000 0 H2_0 H 0.2058472466 0.3970570242 0.5812038720 H 0.0677642000 0 H3_0 H 0.2848855941 0.5551121116 0.5221093834 H 0.0677642000 0 H8_0 H 0.1342477007 0.5907809147 0.3571107085 H 0.1201610000 0 C3_0 C -0.4547357529 -0.0197169641 0.2720538749 C3 -0.3694294000 2 C7_0 C -0.3002455347 -0.0056309512 0.4157666287 C3 -0.1393062000 2 N2_0 N -0.1828910207 0.5078905952 0.1764561168 N -0.4826460000 1 N1_0 N -0.5078141821 0.0333621398 0.1883695369 N 0.6580224000 2 C4_0 C -0.5320479469 -0.1542241274 0.2946606429 C3 -0.0094750000 2 C6_0 C -0.3790869959 -0.1378011635 0.4371923828 C3 -0.1201610000 2 H7_0 H -0.2177532926 0.0493500078 0.4676897598 H 0.1201610000 0 O0_0 O -0.4454605034 0.1542666441 0.1650523296 O1 -0.3770620000 2 O1_0 O -0.6158173317 -0.0406938374 0.1399156366 O1 -0.3770620000 2 C5_0 C -0.4930759472 -0.2139360946 0.3754255122 C3 -0.1201610000 2 H4_0 H -0.6244858206 -0.2084034197 0.2468732024 H 0.1201610000 0 H6_0 H -0.3556189023 -0.1823633800 0.5043828888 H 0.1201610000 0 H5_0 H -0.5526495228 -0.3182165597 0.3921465961 H 0.1201610000 0 O1_1 O -0.0398569660 0.2094555456 0.6838666891 O1 -0.3770620000 2 N1_1 N -0.0700239649 0.0937716961 0.7133860790 N 0.6580224000 2 O0_1 O -0.1746252185 0.0012864187 0.6737508910 O1 -0.3770620000 2 C3_1 C 0.0169015241 0.0643371368 0.7928948739 C3 -0.3694294000 2 C2_1 C -0.0160069738 -0.0658753130 0.8336639352 C3 0.4659746000 2 C4_1 C 0.1381486640 0.1705454806 0.8298456210 C3 -0.0094750000 2 N0_1 N -0.1434459135 -0.1674481839 0.8019997503 N -0.5066723000 2 C7_1 C 0.0878045815 -0.0813066024 0.9069199943 C3 -0.1393062000 2 C5_1 C 0.2326480341 0.1513837842 0.9038673975 C3 -0.1201610000 2 H4_1 H 0.1544881688 0.2678965978 0.7991668104 H 0.1201610000 0 C8_1 C -0.2087176494 -0.2970764873 0.8320995652 C3 0.4517458000 2 H0_1 H -0.1979125240 -0.1368284778 0.7444609321 H 0.3325750000 0 C6_1 C 0.2091316600 0.0242046883 0.9410962131 C3 -0.1201610000 2 H7_1 H 0.0728844327 -0.1781355828 0.9378111091 H 0.1201610000 0 H5_1 H 0.3242910884 0.2345576572 0.9328990124 H 0.1201610000 0 S0_1 S -0.1458052928 -0.3768125860 0.9254496439 S2 -0.0456008000 3 C9_1 C -0.3422334611 -0.3858764052 0.7884735667 C3 -0.4854364000 2 H6_1 H 0.2854466198 0.0076902418 0.9982612506 H 0.1201610000 0 C11_1 C -0.2903040944 -0.5278125869 0.9045387077 C3 0.0995224000 2 C0_1 C -0.4190222682 -0.3496821169 0.7095675724 C2 0.5043514000 1 C10_1 C -0.3862369162 -0.5159122376 0.8304167499 C3 -0.1193350000 2 C1_1 C -0.2932740777 -0.6466518899 0.9632585993 C4 -0.1639421000 3 N2_1 N -0.4812485576 -0.3188994932 0.6432373586 N -0.4826460000 1 H8_1 H -0.4864404749 -0.5971107748 0.8051453947 H 0.1201610000 0 H1_1 H -0.3234966666 -0.6411428244 1.0402294842 H 0.0677642000 0 H2_1 H -0.1693814855 -0.6607252931 0.9560059802 H 0.0677642000 0 H3_1 H -0.3876562016 -0.7331009543 0.9383657274 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_563 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1952515047 _cell_length_b 20.0344964306 _cell_length_c 8.9398061175 _cell_angle_alpha 90.0000000000 _cell_angle_beta 125.4915805124 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2073444172 0.5367020895 0.5808607677 S2 -0.0456008000 3 C8_0 C -0.2450620741 0.5557425659 0.7475223973 C3 0.4517458000 2 C11_0 C -0.1872355876 0.6202616716 0.5401638013 C3 0.0995224000 2 N0_0 N -0.2639771480 0.5120043594 0.8545522873 N -0.5066723000 2 C9_0 C -0.2473863855 0.6253178720 0.7652989788 C3 -0.4854364000 2 C1_0 C -0.1446464923 0.6396542983 0.4052628431 C4 -0.1639421000 3 C10_0 C -0.2138916788 0.6609028424 0.6471840028 C3 -0.1193350000 2 C2_0 C -0.2702164120 0.4438030079 0.8577376533 C3 0.4659746000 2 H0_0 H -0.2763353674 0.5327051228 0.9539296170 H 0.3325750000 0 C0_0 C -0.2751781431 0.6569232378 0.8895067749 C2 0.5043514000 1 H1_0 H -0.0028098034 0.6179232061 0.4414617941 H 0.0677642000 0 H2_0 H -0.1331628339 0.6941739045 0.4048702852 H 0.0677642000 0 H3_0 H -0.2624620546 0.6237149197 0.2650634422 H 0.0677642000 0 H8_0 H -0.2126290461 0.7151583090 0.6403372710 H 0.1201610000 0 C3_0 C -0.2896811941 0.4104472556 0.9890037161 C3 -0.3694294000 2 C7_0 C -0.2590701748 0.4026691162 0.7353578330 C3 -0.1393062000 2 N2_0 N -0.2980575884 0.6843621115 0.9917458926 N -0.4826460000 1 N1_0 N -0.2964049002 0.4456528900 1.1251326339 N 0.6580224000 2 C4_0 C -0.3024091448 0.3404931974 0.9899026238 C3 -0.0094750000 2 C6_0 C -0.2698447555 0.3338998335 0.7403438237 C3 -0.1201610000 2 H7_0 H -0.2448125513 0.4250223513 0.6326761518 H 0.1201610000 0 O0_0 O -0.2848123484 0.5088748380 1.1311109438 O1 -0.3770620000 2 O1_0 O -0.3126276345 0.4138754296 1.2357065412 O1 -0.3770620000 2 C5_0 C -0.2930791079 0.3020251339 0.8669392384 C3 -0.1201610000 2 H4_0 H -0.3228192774 0.3184699890 1.0890481075 H 0.1201610000 0 H6_0 H -0.2610542017 0.3044489332 0.6427365384 H 0.1201610000 0 H5_0 H -0.3057588937 0.2478887354 0.8664345378 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_564 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 39.2415065084 _cell_length_b 3.8975393995 _cell_length_c 15.4937899482 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.9338624355 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0871053761 0.9405969559 -0.0973624525 S2 -0.0456008000 3 C8_0 C -0.1000381055 1.0371767893 -0.1974854487 C3 0.4517458000 2 C11_0 C -0.0482717876 0.7719338246 -0.1424358000 C3 0.0995224000 2 N0_0 N -0.1298035397 1.1969677003 -0.2136719097 N -0.5066723000 2 C9_0 C -0.0751180701 0.9312030321 -0.2639680455 C3 -0.4854364000 2 C1_0 C -0.0226255568 0.6478211859 -0.0853615886 C4 -0.1639421000 3 C10_0 C -0.0458753906 0.7815165127 -0.2311290894 C3 -0.1193350000 2 C2_0 C -0.1568796868 1.3219594189 -0.1593642353 C3 0.4659746000 2 H0_0 H -0.1328639113 1.2483539875 -0.2781540690 H 0.3325750000 0 C0_0 C -0.0787915024 0.9822692019 -0.3523709948 C2 0.5043514000 1 H1_0 H -0.0337633239 0.4568174423 -0.0385135791 H 0.0677642000 0 H2_0 H -0.0130766749 0.8590167340 -0.0474118900 H 0.0677642000 0 H3_0 H -0.0006060978 0.5354918475 -0.1248514829 H 0.0677642000 0 H8_0 H -0.0239281260 0.6819456224 -0.2723749034 H 0.1201610000 0 C3_0 C -0.1845189376 1.4954084403 -0.1949557174 C3 -0.3694294000 2 C7_0 C -0.1593970491 1.2909082727 -0.0681276909 C3 -0.1393062000 2 N2_0 N -0.0821400167 1.0312105705 -0.4255964355 N -0.4826460000 1 N1_0 N -0.1838501453 1.5716830145 -0.2857399355 N 0.6580224000 2 C4_0 C -0.2132753293 1.6103586592 -0.1407957995 C3 -0.0094750000 2 C6_0 C -0.1876815536 1.4113049345 -0.0159519209 C3 -0.1201610000 2 H7_0 H -0.1390766523 1.1688846440 -0.0367131560 H 0.1201610000 0 O0_0 O -0.1594864683 1.4584330595 -0.3383684587 O1 -0.3770620000 2 O1_0 O -0.2070638999 1.7514363425 -0.3113602745 O1 -0.3770620000 2 C5_0 C -0.2151014676 1.5673621095 -0.0520132346 C3 -0.1201610000 2 H4_0 H -0.2337809457 1.7364071231 -0.1706411021 H 0.1201610000 0 H6_0 H -0.1882096653 1.3837739768 0.0541127002 H 0.1201610000 0 H5_0 H -0.2374252576 1.6610443301 -0.0112056586 H 0.1201610000 0 H4_1 H -0.2628670338 1.1710941385 0.0749093718 H 0.1201610000 0 C4_1 C -0.2823806779 1.1260723114 0.1289257278 C3 -0.0094750000 2 C3_1 C -0.3129988832 0.9667132652 0.1110013918 C3 -0.3694294000 2 C5_1 C -0.2773088576 1.2196940750 0.2125535168 C3 -0.1201610000 2 N1_1 N -0.3153930698 0.8700817467 0.0224074538 N 0.6580224000 2 C2_1 C -0.3398651699 0.9013771420 0.1793205259 C3 0.4659746000 2 C6_1 C -0.3029507986 1.1483801353 0.2804058005 C3 -0.1201610000 2 H5_1 H -0.2536432006 1.3469878381 0.2249891289 H 0.1201610000 0 O0_1 O -0.3418008786 0.7131597981 0.0028159918 O1 -0.3770620000 2 O1_1 O -0.2911513472 0.9388677527 -0.0336634303 O1 -0.3770620000 2 N0_1 N -0.3700172233 0.7563466666 0.1605419499 N -0.5066723000 2 C7_1 C -0.3333629644 0.9931076393 0.2642697586 C3 -0.1393062000 2 H6_1 H -0.2991957316 1.2150872421 0.3470653113 H 0.1201610000 0 C8_1 C -0.4003024934 0.6961538496 0.2107863871 C3 0.4517458000 2 H0_1 H -0.3692614915 0.6971207396 0.0950549335 H 0.3325750000 0 H7_1 H -0.3520193286 0.9357757841 0.3193455444 H 0.1201610000 0 S0_1 S -0.4103561067 0.7971173527 0.3190827449 S2 -0.0456008000 3 C9_1 C -0.4286460066 0.5463453582 0.1771045537 C3 -0.4854364000 2 C11_1 C -0.4521135313 0.6475913248 0.3199465204 C3 0.0995224000 2 C0_1 C -0.4274277331 0.4300287761 0.0907993617 C2 0.5043514000 1 C10_1 C -0.4578233976 0.5228943639 0.2401803329 C3 -0.1193350000 2 C1_1 C -0.4761970870 0.6594897309 0.4010122823 C4 -0.1639421000 3 N2_1 N -0.4257488838 0.3307910319 0.0190657457 N -0.4826460000 1 H8_1 H -0.4820990007 0.4117390697 0.2265632911 H 0.1201610000 0 H1_1 H -0.4818984349 0.9239528514 0.4224569772 H 0.0677642000 0 H2_1 H -0.5003890836 0.5337440470 0.3898932352 H 0.0677642000 0 H3_1 H -0.4652465480 0.5271747417 0.4542909318 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_565 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.8867193007 _cell_length_b 6.9642613516 _cell_length_c 21.4244931997 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.4288349416 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0227367584 0.6243428471 0.3765084478 S2 -0.0456008000 3 C8_0 C -0.0690738916 0.5992990382 0.3053790479 C3 0.4517458000 2 C11_0 C -0.1189319360 0.6270762912 0.4186328507 C3 0.0995224000 2 N0_0 N -0.0289201540 0.5948918370 0.2473156052 N -0.5066723000 2 C9_0 C -0.1569735621 0.5927582160 0.3149711862 C3 -0.4854364000 2 C1_0 C -0.1204147699 0.6439537154 0.4879779748 C4 -0.1639421000 3 C10_0 C -0.1840373460 0.6102360180 0.3793349157 C3 -0.1193350000 2 C2_0 C 0.0550964625 0.5880729862 0.2295580570 C3 0.4659746000 2 H0_0 H -0.0660650999 0.6049033660 0.2088530396 H 0.3325750000 0 C0_0 C -0.2119014151 0.5679117039 0.2658418054 C2 0.5043514000 1 H1_0 H -0.1852777322 0.6648777287 0.5063512114 H 0.0677642000 0 H2_0 H -0.0818942764 0.7642885561 0.5035802702 H 0.0677642000 0 H3_0 H -0.0955183665 0.5128146824 0.5091784284 H 0.0677642000 0 H8_0 H -0.2500928040 0.6139095326 0.3951549290 H 0.1201610000 0 C3_0 C 0.0819971304 0.6000961147 0.1648299840 C3 -0.3694294000 2 C7_0 C 0.1190994286 0.5671604559 0.2726636869 C3 -0.1393062000 2 N2_0 N -0.2574688123 0.5430750316 0.2250910967 N -0.4826460000 1 N1_0 N 0.0239842449 0.6217031465 0.1157257816 N 0.6580224000 2 C4_0 C 0.1678052815 0.5893034871 0.1463892661 C3 -0.0094750000 2 C6_0 C 0.2033786133 0.5597024432 0.2534587628 C3 -0.1201610000 2 H7_0 H 0.1027716887 0.5506926920 0.3221487170 H 0.1201610000 0 O0_0 O -0.0543180733 0.6270810021 0.1296793144 O1 -0.3770620000 2 O1_0 O 0.0516205509 0.6348449726 0.0605730509 O1 -0.3770620000 2 C5_0 C 0.2287026986 0.5694791623 0.1899603264 C3 -0.1201610000 2 H4_0 H 0.1842692825 0.5949674826 0.0966581623 H 0.1201610000 0 H6_0 H 0.2494898415 0.5425643472 0.2891610375 H 0.1201610000 0 H5_0 H 0.2946722930 0.5546838283 0.1747067899 H 0.1201610000 0 H2_1 H 0.1770305000 0.6927006208 0.4232675790 H 0.0677642000 0 C1_1 C 0.2074052872 0.8344899371 0.4250864771 C4 -0.1639421000 3 C11_1 C 0.2979780215 0.8154813339 0.4395161976 C3 0.0995224000 2 H1_1 H 0.2027683381 0.9043150820 0.3795230170 H 0.0677642000 0 H3_1 H 0.1716917974 0.9212188419 0.4599239346 H 0.0677642000 0 S0_1 S 0.3263237350 0.7605686213 0.5149840136 S2 -0.0456008000 3 C10_1 C 0.3679890650 0.8336717082 0.4003989224 C3 -0.1193350000 2 C8_1 C 0.4326885572 0.7613892566 0.4948392365 C3 0.4517458000 2 C9_1 C 0.4451295792 0.8034559164 0.4308957124 C3 -0.4854364000 2 H8_1 H 0.3643065127 0.8708174966 0.3512719321 H 0.1201610000 0 N0_1 N 0.4984266057 0.7299657332 0.5327611799 N -0.5066723000 2 C0_1 C 0.5266769537 0.8173262960 0.4026505354 C2 0.5043514000 1 C2_1 C 0.5019101978 0.6934690114 0.5954525207 C3 0.4659746000 2 H0_1 H 0.5587991679 0.7417404688 0.5122299543 H 0.3325750000 0 N2_1 N 0.5956887685 0.8289575524 0.3811882486 N -0.4826460000 1 C3_1 C 0.5820139497 0.6770391853 0.6233321010 C3 -0.3694294000 2 C7_1 C 0.4297054336 0.6695319442 0.6355380398 C3 -0.1393062000 2 N1_1 N 0.6605268273 0.6829122165 0.5874070928 N 0.6580224000 2 C4_1 C 0.5869221107 0.6499596764 0.6879971440 C3 -0.0094750000 2 C6_1 C 0.4359568801 0.6380070971 0.6989293640 C3 -0.1201610000 2 H7_1 H 0.3675318192 0.6740013243 0.6164170214 H 0.1201610000 0 O0_1 O 0.6601406130 0.7221590551 0.5295245964 O1 -0.3770620000 2 O1_1 O 0.7272945374 0.6481887743 0.6133079621 O1 -0.3770620000 2 C5_1 C 0.5148190661 0.6311509578 0.7259028875 C3 -0.1201610000 2 H4_1 H 0.6490424688 0.6488332767 0.7071495024 H 0.1201610000 0 H6_1 H 0.3783923650 0.6172815854 0.7277936040 H 0.1201610000 0 H5_1 H 0.5199820987 0.6113101471 0.7759343947 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_566 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.3633764123 _cell_length_b 3.8596871160 _cell_length_c 15.2886326514 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.8064205192 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0884323016 0.4689813212 -0.8556693429 S2 -0.0456008000 3 C8_0 C -0.0983671737 0.5805532814 -0.9562528196 C3 0.4517458000 2 C11_0 C -0.0473196445 0.5906779527 -0.8917557630 C3 0.0995224000 2 N0_0 N -0.1286949296 0.5575683076 -0.9785649309 N -0.5066723000 2 C9_0 C -0.0704339263 0.7128394167 -1.0154182702 C3 -0.4854364000 2 C1_0 C -0.0235374187 0.5563866303 -0.8313982219 C4 -0.1639421000 3 C10_0 C -0.0417444038 0.7149832350 -0.9774066925 C3 -0.1193350000 2 C2_0 C -0.1587171240 0.4400234616 -0.9322105812 C3 0.4659746000 2 H0_0 H -0.1304935445 0.6557083515 -1.0405693627 H 0.3325750000 0 C0_0 C -0.0713905868 0.8370219657 -1.1014051181 C2 0.5043514000 1 H1_0 H 0.0005568352 0.6637627796 -0.8641715634 H 0.0677642000 0 H2_0 H -0.0199609866 0.2847222265 -0.8142085486 H 0.0677642000 0 H3_0 H -0.0325898190 0.6948559206 -0.7682071717 H 0.0677642000 0 H8_0 H -0.0177427483 0.8059399302 -1.0134157960 H 0.1201610000 0 C3_0 C -0.1874958561 0.4741116322 -0.9700425265 C3 -0.3694294000 2 C7_0 C -0.1633609879 0.2840299159 -0.8468274456 C3 -0.1393062000 2 N2_0 N -0.0725454290 0.9441104721 -1.1724146536 N -0.4826460000 1 N1_0 N -0.1866307078 0.6331712486 -1.0555095274 N 0.6580224000 2 C4_0 C -0.2185490701 0.3594795403 -0.9230390795 C3 -0.0094750000 2 C6_0 C -0.1941742314 0.1690605523 -0.8020868758 C3 -0.1201610000 2 H7_0 H -0.1425470317 0.2495432009 -0.8145324029 H 0.1201610000 0 O0_0 O -0.2127848669 0.6599212048 -1.0832670861 O1 -0.3770620000 2 O1_0 O -0.1594196139 0.7463701323 -1.1008616713 O1 -0.3770620000 2 C5_0 C -0.2220426978 0.2058484691 -0.8400365153 C3 -0.1201610000 2 H4_0 H -0.2397713873 0.3999926355 -0.9532062656 H 0.1201610000 0 H6_0 H -0.1964398418 0.0534091626 -0.7360749591 H 0.1201610000 0 H5_0 H -0.2462162998 0.1141569535 -0.8051740902 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_567 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.7973622432 _cell_length_b 3.8852986722 _cell_length_c 15.0246130922 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.3487103553 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2058079417 1.0790341851 0.1929846644 S2 -0.0456008000 3 C8_0 C 0.2013072283 0.9490535256 0.3038994012 C3 0.4517458000 2 C11_0 C 0.2262168775 0.9405073569 0.1840129268 C3 0.0995224000 2 N0_0 N 0.1867331928 0.9871588912 0.3612677183 N -0.5066723000 2 C9_0 C 0.2152331207 0.7960370420 0.3319730439 C3 -0.4854364000 2 C1_0 C 0.2378738477 0.9823241755 0.0984480949 C4 -0.1639421000 3 C10_0 C 0.2292646758 0.7962299393 0.2629722911 C3 -0.1193350000 2 C2_0 C 0.1718627337 1.1304212419 0.3507315945 C3 0.4659746000 2 H0_0 H 0.1866736661 0.9042686408 0.4270527020 H 0.3325750000 0 C0_0 C 0.2147133408 0.6528071055 0.4183525925 C2 0.5043514000 1 H1_0 H 0.2401690594 1.2545233830 0.0812566789 H 0.0677642000 0 H2_0 H 0.2329017449 0.8622634219 0.0420199970 H 0.0677642000 0 H3_0 H 0.2497309842 0.8599564998 0.1050566228 H 0.0677642000 0 H8_0 H 0.2411730504 0.6876996273 0.2716990071 H 0.1201610000 0 C3_0 C 0.1590576769 1.1592861347 0.4269039996 C3 -0.3694294000 2 C7_0 C 0.1681910416 1.2552445146 0.2676408791 C3 -0.1393062000 2 N2_0 N 0.2137473305 0.5302279461 0.4902380573 N -0.4826460000 1 N1_0 N 0.1609509302 1.0383881820 0.5149752579 N 0.6580224000 2 C4_0 C 0.1436832848 1.3058898212 0.4179102179 C3 -0.0094750000 2 C6_0 C 0.1530138660 1.4019300464 0.2605860035 C3 -0.1201610000 2 H7_0 H 0.1771825540 1.2315469742 0.2067763568 H 0.1201610000 0 O0_0 O 0.1740158030 0.8795525185 0.5264755034 O1 -0.3770620000 2 O1_0 O 0.1495788572 1.0891117250 0.5787801726 O1 -0.3770620000 2 C5_0 C 0.1405930642 1.4283396388 0.3358319492 C3 -0.1201610000 2 H4_0 H 0.1343809516 1.3151747058 0.4777549714 H 0.1201610000 0 H6_0 H 0.1508140821 1.4954044519 0.1950619558 H 0.1201610000 0 H5_0 H 0.1286382522 1.5414566741 0.3296541880 H 0.1201610000 0 H1_1 H 0.1247088582 1.0910729858 0.1708028822 H 0.0677642000 0 C1_1 C 0.1125690347 0.9861229183 0.1984606594 C4 -0.1639421000 3 C11_1 C 0.1008681686 1.0398008353 0.1328161413 C3 0.0995224000 2 H2_1 H 0.1080391391 1.1112358665 0.2630277530 H 0.0677642000 0 H3_1 H 0.1140673382 0.7111473862 0.2121098208 H 0.0677642000 0 S0_1 S 0.0803074776 0.9145621595 0.1585802997 S2 -0.0456008000 3 C10_1 C 0.1039091019 1.1841287508 0.0489096429 C3 -0.1193350000 2 C8_1 C 0.0756851731 1.0504145155 0.0557354725 C3 0.4517458000 2 C9_1 C 0.0897209926 1.1962273482 0.0040770602 C3 -0.4854364000 2 H8_1 H 0.1159741991 1.2820685804 0.0196094720 H 0.1201610000 0 N0_1 N 0.0608629918 1.0219541238 0.0242596990 N -0.5066723000 2 C0_1 C 0.0893366094 1.3452258861 -0.0809464042 C2 0.5043514000 1 C2_1 C 0.0459968841 0.8831321596 0.0614109177 C3 0.4659746000 2 H0_1 H 0.0605118733 1.1083302864 -0.0407805797 H 0.3325750000 0 N2_1 N 0.0886942771 1.4748380677 -0.1507963475 N -0.4826460000 1 C3_1 C 0.0326678717 0.8639963495 0.0094807048 C3 -0.3694294000 2 C7_1 C 0.0428390942 0.7529630749 0.1501538941 C3 -0.1393062000 2 N1_1 N 0.0339484612 0.9898370309 -0.0811207365 N 0.6580224000 2 C4_1 C 0.0173532222 0.7223177164 0.0465807906 C3 -0.0094750000 2 C6_1 C 0.0277191335 0.6093683941 0.1847362989 C3 -0.1201610000 2 H7_1 H 0.0522253648 0.7685761949 0.1941043700 H 0.1201610000 0 O0_1 O 0.0470526035 1.1422077094 -0.1164102937 O1 -0.3770620000 2 O1_1 O 0.0220647073 0.9499220308 -0.1233415615 O1 -0.3770620000 2 C5_1 C 0.0147816993 0.5931393009 0.1331350349 C3 -0.1201610000 2 H4_1 H 0.0076250660 0.7217785174 0.0047166948 H 0.1201610000 0 H6_1 H 0.0260045411 0.5119415062 0.2534816220 H 0.1201610000 0 H5_1 H 0.0028553801 0.4821245824 0.1602370385 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_568 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8578409006 _cell_length_b 14.3830363439 _cell_length_c 21.1575593888 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8258453351 1.0409229416 0.3588573836 S2 -0.0456008000 3 C8_0 C 0.9640871188 0.9272673749 0.3524109899 C3 0.4517458000 2 C11_0 C 0.6892613298 1.0260770769 0.4364566069 C3 0.0995224000 2 N0_0 N 1.1112267616 0.8860076439 0.3004103204 N -0.5066723000 2 C9_0 C 0.8986473111 0.8792484597 0.4089841940 C3 -0.4854364000 2 C1_0 C 0.5482969529 1.1071217922 0.4723608520 C4 -0.1639421000 3 C10_0 C 0.7416615335 0.9364811958 0.4561340337 C3 -0.1193350000 2 C2_0 C 1.2194962584 0.9219193676 0.2436812821 C3 0.4659746000 2 H0_0 H 1.1642519740 0.8154832625 0.3035668397 H 0.3325750000 0 C0_0 C 0.9962414373 0.7856809898 0.4175668087 C2 0.5043514000 1 H1_0 H 0.3534260876 1.1453203540 0.4448147451 H 0.0677642000 0 H2_0 H 0.7540558213 1.1571266392 0.4846744364 H 0.0677642000 0 H3_0 H 0.4286516345 1.0828680335 0.5164214427 H 0.0677642000 0 H8_0 H 0.6705605630 0.9095507101 0.5024951560 H 0.1201610000 0 C3_0 C 1.3798257845 0.8627071970 0.1975028741 C3 -0.3694294000 2 C7_0 C 1.1862196187 1.0167582087 0.2274832489 C3 -0.1393062000 2 N2_0 N 1.0861818328 0.7083019509 0.4228563539 N -0.4826460000 1 N1_0 N 1.4541855188 0.7667663406 0.2092107510 N 0.6580224000 2 C4_0 C 1.4833454916 0.8980065563 0.1384258492 C3 -0.0094750000 2 C6_0 C 1.2913485212 1.0499971271 0.1692827306 C3 -0.1201610000 2 H7_0 H 1.0783899457 1.0661853871 0.2609426633 H 0.1201610000 0 O0_0 O 1.3475213322 0.7292126889 0.2598272696 O1 -0.3770620000 2 O1_0 O 1.6262224791 0.7217835741 0.1695960271 O1 -0.3770620000 2 C5_0 C 1.4367439798 0.9905736280 0.1237887430 C3 -0.1201610000 2 H4_0 H 1.6040571057 0.8497666268 0.1055574367 H 0.1201610000 0 H6_0 H 1.2599320792 1.1234669203 0.1586855458 H 0.1201610000 0 H5_0 H 1.5173871872 1.0181708346 0.0782318237 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_569 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.8843859129 _cell_length_b 7.3303117672 _cell_length_c 41.1133070592 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7097846131 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6198710142 0.5706405255 -0.6604058624 S2 -0.0456008000 3 C8_0 C -0.4715983719 0.3553381654 -0.6502665206 C3 0.4517458000 2 C11_0 C -0.5003146794 0.5445550812 -0.7008802070 C3 0.0995224000 2 N0_0 N -0.5206381967 0.2723674267 -0.6205506953 N -0.5066723000 2 C9_0 C -0.3305540442 0.2681710557 -0.6774659291 C3 -0.4854364000 2 C1_0 C -0.5572721825 0.6936198873 -0.7249076370 C4 -0.1639421000 3 C10_0 C -0.3519446092 0.3776289885 -0.7061530240 C3 -0.1193350000 2 C2_0 C -0.5532583617 0.3539663317 -0.5905494499 C3 0.4659746000 2 H0_0 H -0.5809313767 0.1352039040 -0.6201482007 H 0.3325750000 0 C0_0 C -0.1722131880 0.0954466836 -0.6759450734 C2 0.5043514000 1 H1_0 H -0.8326000681 0.7174190795 -0.7290794533 H 0.0677642000 0 H2_0 H -0.4353138836 0.6579853355 -0.7482046190 H 0.0677642000 0 H3_0 H -0.4477074026 0.8227854424 -0.7163379377 H 0.0677642000 0 H8_0 H -0.2519154299 0.3347812587 -0.7296911210 H 0.1201610000 0 C3_0 C -0.7045252176 0.2591046083 -0.5636137821 C3 -0.3694294000 2 C7_0 C -0.4356752629 0.5333603305 -0.5848614077 C3 -0.1393062000 2 N2_0 N -0.0322707551 -0.0459269791 -0.6747092630 N -0.4826460000 1 N1_0 N -0.8353997274 0.0768241837 -0.5665448264 N 0.6580224000 2 C4_0 C -0.7386374925 0.3444916765 -0.5331449141 C3 -0.0094750000 2 C6_0 C -0.4670644810 0.6140673224 -0.5545931482 C3 -0.1201610000 2 H7_0 H -0.3089293345 0.6079456961 -0.6044420962 H 0.1201610000 0 O0_0 O -0.7792760132 -0.0122743521 -0.5923602902 O1 -0.3770620000 2 O1_0 O -1.0045147423 0.0101442039 -0.5434964981 O1 -0.3770620000 2 C5_0 C -0.6216553574 0.5203112639 -0.5285168265 C3 -0.1201610000 2 H4_0 H -0.8605660224 0.2686257373 -0.5135060462 H 0.1201610000 0 H6_0 H -0.3634123710 0.7508719158 -0.5512183883 H 0.1201610000 0 H5_0 H -0.6487543993 0.5837281296 -0.5047223201 H 0.1201610000 0 H8_1 H -0.7474707408 0.3953635529 -0.7670998572 H 0.1201610000 0 C10_1 C -0.8461790903 0.3538055244 -0.7906689783 C3 -0.1193350000 2 C9_1 C -0.8244214388 0.4652906816 -0.8190587651 C3 -0.4854364000 2 C11_1 C -0.9987754462 0.1883538804 -0.7960445374 C3 0.0995224000 2 C0_1 C -0.6658732597 0.6377479373 -0.8204549878 C2 0.5043514000 1 C8_1 C -0.9684123985 0.3806911019 -0.8464607647 C3 0.4517458000 2 S0_1 S -1.1176158407 0.1656899472 -0.8365406089 S2 -0.0456008000 3 C1_1 C -1.0673147444 0.0394472407 -0.7722107077 C4 -0.1639421000 3 N2_1 N -0.5290761396 0.7799694496 -0.8221545798 N -0.4826460000 1 N0_1 N -0.9806129692 0.4648939745 -0.8761953049 N -0.5066723000 2 H1_1 H -1.3444903941 0.0198970195 -0.7681233171 H 0.0677642000 0 H2_1 H -0.9466034295 0.0724746838 -0.7488487060 H 0.0677642000 0 H3_1 H -0.9638603652 -0.0911972978 -0.7808459013 H 0.0677642000 0 C2_1 C -1.1026725926 0.4094312283 -0.9058005731 C3 0.4659746000 2 H0_1 H -0.8778644499 0.5954766283 -0.8775646416 H 0.3325750000 0 C3_1 C -1.0750853813 0.5284790462 -0.9334400737 C3 -0.3694294000 2 C7_1 C -1.2582966421 0.2377165918 -0.9110543369 C3 -0.1393062000 2 N1_1 N -0.9216124421 0.7063562252 -0.9316876734 N 0.6580224000 2 C4_1 C -1.1922366667 0.4723781902 -0.9641520829 C3 -0.0094750000 2 C6_1 C -1.3767717692 0.1863064962 -0.9414033072 C3 -0.1201610000 2 H7_1 H -1.2874730371 0.1418019726 -0.8910607773 H 0.1201610000 0 O0_1 O -0.9112957421 0.8035418123 -0.9565923257 O1 -0.3770620000 2 O1_1 O -0.7963329070 0.7617127889 -0.9049928946 O1 -0.3770620000 2 C5_1 C -1.3426615611 0.3033649832 -0.9682965496 C3 -0.1201610000 2 H4_1 H -1.1569501016 0.5654492939 -0.9844897196 H 0.1201610000 0 H6_1 H -1.4987175650 0.0532388515 -0.9441157339 H 0.1201610000 0 H5_1 H -1.4303798149 0.2626025884 -0.9923092718 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_570 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8839908818 _cell_length_b 19.9311523872 _cell_length_c 15.6518674123 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.0214617356 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1833951715 0.2177161774 0.0836261413 S2 -0.0456008000 3 C8_0 C -0.2324054384 0.2337933577 0.1892406714 C3 0.4517458000 2 C11_0 C -0.0776900322 0.1340626450 0.1054627742 C3 0.0995224000 2 N0_0 N -0.3292992231 0.2935706855 0.2216317733 N -0.5066723000 2 C9_0 C -0.1708086331 0.1751007698 0.2393598361 C3 -0.4854364000 2 C1_0 C 0.0019995713 0.0888844171 0.0359350209 C4 -0.1639421000 3 C10_0 C -0.0845198396 0.1192293722 0.1904130852 C3 -0.1193350000 2 C2_0 C -0.3375951872 0.3575199101 0.1895261081 C3 0.4659746000 2 H0_0 H -0.3926752454 0.2925602326 0.2829895600 H 0.3325750000 0 C0_0 C -0.1925095796 0.1711668819 0.3281626018 C2 0.5043514000 1 H1_0 H 0.1626086685 0.0466223050 0.0655961282 H 0.0677642000 0 H2_0 H 0.1444292036 0.1147908265 -0.0085048598 H 0.0677642000 0 H3_0 H -0.2396705384 0.0683473929 -0.0036071170 H 0.0677642000 0 H8_0 H -0.0275357204 0.0695062508 0.2179220147 H 0.1201610000 0 C3_0 C -0.4354098425 0.4126735636 0.2388371184 C3 -0.3694294000 2 C7_0 C -0.2510372695 0.3733857443 0.1081110900 C3 -0.1393062000 2 N2_0 N -0.2108677486 0.1660937603 0.4017203378 N -0.4826460000 1 N1_0 N -0.5443994572 0.4040690773 0.3206607060 N 0.6580224000 2 C4_0 C -0.4324945674 0.4787990439 0.2077993885 C3 -0.0094750000 2 C6_0 C -0.2490986439 0.4388987569 0.0792391111 C3 -0.1201610000 2 H7_0 H -0.1816578460 0.3344043329 0.0659095591 H 0.1201610000 0 O0_0 O -0.5447760880 0.3457183564 0.3531829032 O1 -0.3770620000 2 O1_0 O -0.6406562986 0.4540157228 0.3581675744 O1 -0.3770620000 2 C5_0 C -0.3370017326 0.4926258009 0.1291222336 C3 -0.1201610000 2 H4_0 H -0.5078553212 0.5183805129 0.2482772287 H 0.1201610000 0 H6_0 H -0.1761087271 0.4477505459 0.0163522344 H 0.1201610000 0 H5_0 H -0.3321942026 0.5442596722 0.1064895040 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_571 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.5557474606 _cell_length_b 4.1868527397 _cell_length_c 35.5502885606 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.6705179579 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1681472779 1.1996003173 0.9771847017 S2 -0.0456008000 3 C8_0 C 0.1299875373 0.9770703488 0.9822912615 C3 0.4517458000 2 C11_0 C 0.1987372892 1.2425346640 1.0314884764 C3 0.0995224000 2 N0_0 N 0.0953429138 0.8581325464 0.9464737426 N -0.5066723000 2 C9_0 C 0.1409334788 0.9375677627 1.0251685806 C3 -0.4854364000 2 C1_0 C 0.2401419415 1.4160719322 1.0493357114 C4 -0.1639421000 3 C10_0 C 0.1799982516 1.0922532104 1.0527926349 C3 -0.1193350000 2 C2_0 C 0.0533421092 0.8997662663 0.9359146327 C3 0.4659746000 2 H0_0 H 0.1004513676 0.7385208333 0.9240290253 H 0.3325750000 0 C0_0 C 0.1167718303 0.7522069443 1.0393134268 C2 0.5043514000 1 H1_0 H 0.2399288542 1.6083775567 1.0282607539 H 0.0677642000 0 H2_0 H 0.2664757687 1.2532779436 1.0548940386 H 0.0677642000 0 H3_0 H 0.2469911901 1.5216605471 1.0800905213 H 0.0677642000 0 H8_0 H 0.1939788101 1.0884306334 1.0872419127 H 0.1201610000 0 C3_0 C 0.0198863962 0.7606012468 0.8984984990 C3 -0.3694294000 2 C7_0 C 0.0410466865 1.0889148316 0.9613549794 C3 -0.1393062000 2 N2_0 N 0.0968281605 0.5960441127 1.0509008589 N -0.4826460000 1 N1_0 N 0.0279528279 0.5625725560 0.8702599119 N 0.6580224000 2 C4_0 C -0.0229606463 0.8086885952 0.8885118550 C3 -0.0094750000 2 C6_0 C -0.0011525309 1.1317273920 0.9509672787 C3 -0.1201610000 2 H7_0 H 0.0654483236 1.2057404616 0.9894233801 H 0.1201610000 0 O0_0 O 0.0659816849 0.5017396423 0.8788495516 O1 -0.3770620000 2 O1_0 O -0.0025197663 0.4505286293 0.8378379121 O1 -0.3770620000 2 C5_0 C -0.0336733265 0.9898129734 0.9144870971 C3 -0.1201610000 2 H4_0 H -0.0469738142 0.6935559600 0.8600851478 H 0.1201610000 0 H6_0 H -0.0095426922 1.2806689934 0.9710910465 H 0.1201610000 0 H5_0 H -0.0666215967 1.0235594312 0.9074057998 H 0.1201610000 0 O0_1 O 0.1544649713 0.7747303195 0.8996457171 O1 -0.3770620000 2 N1_1 N 0.1559889884 0.6726163634 0.8675285751 N 0.6580224000 2 O1_1 O 0.1859335131 0.4918613241 0.8706581711 O1 -0.3770620000 2 C3_1 C 0.1232084282 0.7594102056 0.8260826012 C3 -0.3694294000 2 C2_1 C 0.1222095887 0.6420573742 0.7877268493 C3 0.4659746000 2 C4_1 C 0.0912976877 0.9638285228 0.8246931538 C3 -0.0094750000 2 N0_1 N 0.1541733911 0.4479979981 0.7897662137 N -0.5066723000 2 C7_1 C 0.0872761974 0.7352697997 0.7492264403 C3 -0.1393062000 2 C5_1 C 0.0579670444 1.0544056183 0.7863249537 C3 -0.1201610000 2 H4_1 H 0.0935481977 1.0524432586 0.8543927056 H 0.1201610000 0 C8_1 C 0.1625312347 0.3156151848 0.7592721880 C3 0.4517458000 2 H0_1 H 0.1765488530 0.4095232383 0.8212336387 H 0.3325750000 0 C6_1 C 0.0560059904 0.9362059295 0.7484846163 C3 -0.1201610000 2 H7_1 H 0.0840412984 0.6452459551 0.7192153401 H 0.1201610000 0 H5_1 H 0.0341379082 1.2188882210 0.7861118065 H 0.1201610000 0 S0_1 S 0.1321332227 0.3385479057 0.7046835038 S2 -0.0456008000 3 C9_1 C 0.1992320909 0.1342595037 0.7692586448 C3 -0.4854364000 2 H6_1 H 0.0299467908 1.0033470439 0.7178262399 H 0.1201610000 0 C11_1 C 0.1681346509 0.1163448843 0.6950028340 C3 0.0995224000 2 C0_1 C 0.2296861652 0.0651274734 0.8112850842 C2 0.5043514000 1 C10_1 C 0.2017728905 0.0253311425 0.7323953453 C3 -0.1193350000 2 C1_1 C 0.1598195652 0.0414986900 0.6508552157 C4 -0.1639421000 3 N2_1 N 0.2549013882 0.0065753137 0.8462575992 N -0.4826460000 1 H8_1 H 0.2278884103 -0.1193206870 0.7340336008 H 0.1201610000 0 H1_1 H 0.1878498510 -0.0757992181 0.6518557401 H 0.0677642000 0 H2_1 H 0.1327045599 -0.1218036981 0.6347734681 H 0.0677642000 0 H3_1 H 0.1531458234 0.2565234779 0.6311061409 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_572 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1175778691 _cell_length_b 12.0490914039 _cell_length_c 46.5053889513 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.7629631872 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9865231532 0.8513064985 -0.6644406894 S2 -0.0456008000 3 C8_0 C -1.2033199153 0.9565575505 -0.6817414709 C3 0.4517458000 2 C11_0 C -1.0297496002 0.7621102815 -0.6936790544 C3 0.0995224000 2 N0_0 N -1.2750167865 1.0502554559 -0.6661825715 N -0.5066723000 2 C9_0 C -1.3016455921 0.9238342386 -0.7096886796 C3 -0.4854364000 2 C1_0 C -0.8983575148 0.6468987042 -0.6920957273 C4 -0.1639421000 3 C10_0 C -1.1986834142 0.8131941628 -0.7160682839 C3 -0.1193350000 2 C2_0 C -1.3249178412 1.1569076033 -0.6759137803 C3 0.4659746000 2 H0_0 H -1.3383758388 1.0410578824 -0.6451163517 H 0.3325750000 0 C0_0 C -1.5003643103 0.9880450579 -0.7287783398 C2 0.5043514000 1 H1_0 H -1.0121815847 0.5987470447 -0.6751612552 H 0.0677642000 0 H2_0 H -0.6352549183 0.6469933251 -0.6869373445 H 0.0677642000 0 H3_0 H -0.9464782174 0.6055695072 -0.7128748691 H 0.0677642000 0 H8_0 H -1.2606896128 0.7714345546 -0.7363515190 H 0.1201610000 0 C3_0 C -1.4982419442 1.2353980197 -0.6593919283 C3 -0.3694294000 2 C7_0 C -1.2031580549 1.1943075941 -0.7020405832 C3 -0.1393062000 2 N2_0 N -1.6671878567 1.0407678498 -0.7446616051 N -0.4826460000 1 N1_0 N -1.6342430641 1.2062445753 -0.6325657419 N 0.6580224000 2 C4_0 C -1.5497398002 1.3444896085 -0.6692521522 C3 -0.0094750000 2 C6_0 C -1.2540599811 1.3023909863 -0.7112411455 C3 -0.1201610000 2 H7_0 H -1.0604013328 1.1378166250 -0.7146586557 H 0.1201610000 0 O0_0 O -1.5578951187 1.1141302442 -0.6208093801 O1 -0.3770620000 2 O1_0 O -1.8262549081 1.2713252093 -0.6214135735 O1 -0.3770620000 2 C5_0 C -1.4292232520 1.3781995647 -0.6950405241 C3 -0.1201610000 2 H4_0 H -1.6879441356 1.4000972845 -0.6560786438 H 0.1201610000 0 H6_0 H -1.1522356819 1.3294921625 -0.7312693561 H 0.1201610000 0 H5_0 H -1.4670725896 1.4625984477 -0.7027697459 H 0.1201610000 0 H0_1 H -0.6748608435 0.7427127654 -0.6047012133 H 0.3325750000 0 N0_1 N -0.7317857114 0.7350018701 -0.5834181865 N -0.5066723000 2 C2_1 C -0.6697035092 0.6296791577 -0.5730909311 C3 0.4659746000 2 C8_1 C -0.8047077428 0.8295158214 -0.5682978789 C3 0.4517458000 2 C3_1 C -0.4930262062 0.5518590369 -0.5895266305 C3 -0.3694294000 2 C7_1 C -0.7817752559 0.5931631737 -0.5465147409 C3 -0.1393062000 2 S0_1 S -1.0232634781 0.9332920317 -0.5861503626 S2 -0.0456008000 3 C9_1 C -0.7085066897 0.8643033117 -0.5404861872 C3 -0.4854364000 2 N1_1 N -0.3641882542 0.5806553123 -0.6166729147 N 0.6580224000 2 C4_1 C -0.4310262219 0.4438971763 -0.5792475378 C3 -0.0094750000 2 C6_1 C -0.7197455554 0.4861921380 -0.5368565347 C3 -0.1201610000 2 H7_1 H -0.9264643993 0.6493026619 -0.5339661369 H 0.1201610000 0 C11_1 C -0.9837834599 1.0244435917 -0.5572841807 C3 0.0995224000 2 C0_1 C -0.5048204011 0.8043023512 -0.5208617594 C2 0.5043514000 1 C10_1 C -0.8159510250 0.9748227587 -0.5346543790 C3 -0.1193350000 2 O0_1 O -0.4530867411 0.6706090500 -0.6289295456 O1 -0.3770620000 2 O1_1 O -0.1659820956 0.5173509950 -0.6276361636 O1 -0.3770620000 2 C5_1 C -0.5433257187 0.4109072002 -0.5530769616 C3 -0.1201610000 2 H4_1 H -0.2915794242 0.3886159207 -0.5924133572 H 0.1201610000 0 H6_1 H -0.8123442174 0.4588094884 -0.5164772141 H 0.1201610000 0 C1_1 C -1.1145355500 1.1396558056 -0.5591979791 C4 -0.1639421000 3 N2_1 N -0.3314806269 0.7573806828 -0.5042553512 N -0.4826460000 1 H8_1 H -0.7618816034 1.0170549892 -0.5143271662 H 0.1201610000 0 H5_1 H -0.4984041045 0.3274868562 -0.5449169375 H 0.1201610000 0 H1_1 H -1.0614120803 1.1823913969 -0.5386719785 H 0.0677642000 0 H2_1 H -1.3783607541 1.1400006186 -0.5639598367 H 0.0677642000 0 H3_1 H -1.0025383672 1.1865951517 -0.5764432038 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_573 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.4829326773 _cell_length_b 9.9125130475 _cell_length_c 16.6831476205 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.3236466512 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8334804019 0.3605603066 0.0294373414 S2 -0.0456008000 3 C8_0 C -0.8547177689 0.3553210883 -0.0717186277 C3 0.4517458000 2 C11_0 C -0.7953247857 0.1943541046 0.0309693043 C3 0.0995224000 2 N0_0 N -0.8866174604 0.4585562218 -0.1176259845 N -0.5066723000 2 C9_0 C -0.8330894710 0.2267848151 -0.1027594848 C3 -0.4854364000 2 C1_0 C -0.7641698148 0.1312873500 0.1060734520 C4 -0.1639421000 3 C10_0 C -0.7994759720 0.1376784562 -0.0434406234 C3 -0.1193350000 2 C2_0 C -0.9063414342 0.5908516725 -0.1004148246 C3 0.4659746000 2 H0_0 H -0.8951133597 0.4378736463 -0.1777408542 H 0.3325750000 0 C0_0 C -0.8406770061 0.1901645749 -0.1838394154 C2 0.5043514000 1 H1_0 H -0.8230408585 0.1016516064 0.1461316011 H 0.0677642000 0 H2_0 H -0.7210698208 0.2002725742 0.1396663553 H 0.0677642000 0 H3_0 H -0.7236820317 0.0407154223 0.0903067861 H 0.0677642000 0 H8_0 H -0.7784225108 0.0343285873 -0.0558783776 H 0.1201610000 0 C3_0 C -0.9287558231 0.6825311212 -0.1632836618 C3 -0.3694294000 2 C7_0 C -0.9057843067 0.6451203238 -0.0220627236 C3 -0.1393062000 2 N2_0 N -0.8455840256 0.1569906114 -0.2509398988 N -0.4826460000 1 N1_0 N -0.9314353448 0.6426164749 -0.2456754224 N 0.6580224000 2 C4_0 C -0.9481565298 0.8185019317 -0.1466910119 C3 -0.0094750000 2 C6_0 C -0.9257565381 0.7795974672 -0.0067535631 C3 -0.1201610000 2 H7_0 H -0.8909572968 0.5802972707 0.0282569289 H 0.1201610000 0 O0_0 O -0.9437932196 0.7288260007 -0.2983071678 O1 -0.3770620000 2 O1_0 O -0.9209994400 0.5188678312 -0.2635334419 O1 -0.3770620000 2 C5_0 C -0.9471962659 0.8674368507 -0.0692657954 C3 -0.1201610000 2 H4_0 H -0.9646349864 0.8837801877 -0.1963247008 H 0.1201610000 0 H6_0 H -0.9254156348 0.8154191433 0.0551074784 H 0.1201610000 0 H5_0 H -0.9628134220 0.9731731063 -0.0576772375 H 0.1201610000 0 H3_1 H -0.7790069699 0.5518438281 0.1762764027 H 0.0677642000 0 C1_1 C -0.7405562609 0.6447883331 0.1617953947 C4 -0.1639421000 3 C11_1 C -0.7116366867 0.7073133294 0.2378123081 C3 0.0995224000 2 H1_1 H -0.7849182381 0.7123907245 0.1285478925 H 0.0677642000 0 H2_1 H -0.6806021174 0.6191930433 0.1220624991 H 0.0677642000 0 S0_1 S -0.6791829811 0.8759270470 0.2420203908 S2 -0.0456008000 3 C10_1 C -0.7047794525 0.6478847655 0.3111957383 C3 -0.1193350000 2 C8_1 C -0.6559048665 0.8677041231 0.3426663427 C3 0.4517458000 2 C9_1 C -0.6731400630 0.7365743273 0.3715488041 C3 -0.4854364000 2 H8_1 H -0.7218811930 0.5425293593 0.3219743143 H 0.1201610000 0 N0_1 N -0.6273338666 0.9710331130 0.3902263479 N -0.5066723000 2 C0_1 C -0.6618973924 0.6962769249 0.4514693181 C2 0.5043514000 1 C2_1 C -0.6030474172 1.1019601784 0.3737906356 C3 0.4659746000 2 H0_1 H -0.6218145896 0.9499649074 0.4506991295 H 0.3325750000 0 N2_1 N -0.6539227093 0.6593228184 0.5175228509 N -0.4826460000 1 C3_1 C -0.5789420419 1.1910272078 0.4374877154 C3 -0.3694294000 2 C7_1 C -0.6001930289 1.1572812299 0.2955872641 C3 -0.1393062000 2 N1_1 N -0.5759351788 1.1479663464 0.5193217219 N 0.6580224000 2 C4_1 C -0.5567150895 1.3267663016 0.4218676835 C3 -0.0094750000 2 C6_1 C -0.5771165759 1.2909465238 0.2813204530 C3 -0.1201610000 2 H7_1 H -0.6157641588 1.0939898299 0.2447624605 H 0.1201610000 0 O0_1 O -0.5545271131 1.2301136711 0.5719858337 O1 -0.3770620000 2 O1_1 O -0.5945024378 1.0259640960 0.5370073136 O1 -0.3770620000 2 C5_1 C -0.5558706649 1.3772718591 0.3447322324 C3 -0.1201610000 2 H4_1 H -0.5399424349 1.3897972795 0.4724233151 H 0.1201610000 0 H6_1 H -0.5753337299 1.3278318052 0.2196161298 H 0.1201610000 0 H5_1 H -0.5380968494 1.4825044513 0.3334411015 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_574 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 5.9194423273 _cell_length_b 5.6879350481 _cell_length_c 35.1934367525 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8546160163 0.2453176638 0.9102758324 S2 -0.0456008000 3 C8_0 C 0.6307843516 0.0625257441 0.8991527643 C3 0.4517458000 2 C11_0 C 0.9283298886 0.0802628178 0.9500470782 C3 0.0995224000 2 N0_0 N 0.4791113078 0.0868474979 0.8700852009 N -0.5066723000 2 C9_0 C 0.6165892781 -0.1220222671 0.9256078532 C3 -0.4854364000 2 C1_0 C 1.1188618956 0.1516397592 0.9751685590 C4 -0.1639421000 3 C10_0 C 0.7873695105 -0.1083548396 0.9541650646 C3 -0.1193350000 2 C2_0 C 0.4567839840 0.2497578644 0.8417533940 C3 0.4659746000 2 H0_0 H 0.3490834777 -0.0356463290 0.8690230152 H 0.3325750000 0 C0_0 C 0.4443103317 -0.2924467522 0.9242368857 C2 0.5043514000 1 H1_0 H 1.2841003558 0.1224246609 0.9617571388 H 0.0677642000 0 H2_0 H 1.1107463903 0.0499240142 1.0016214790 H 0.0677642000 0 H3_0 H 1.1113343818 0.3386882389 0.9825803749 H 0.0677642000 0 H8_0 H 0.8033556810 -0.2343273828 0.9772655176 H 0.1201610000 0 C3_0 C 0.2688039759 0.2355547892 0.8160356578 C3 -0.3694294000 2 C7_0 C 0.6112087062 0.4356258475 0.8357520051 C3 -0.1393062000 2 N2_0 N 0.2967329763 -0.4294946255 0.9227009314 N -0.4826460000 1 N1_0 N 0.1002825473 0.0551435555 0.8184971180 N 0.6580224000 2 C4_0 C 0.2414180883 0.4015302758 0.7868020779 C3 -0.0094750000 2 C6_0 C 0.5821907541 0.5961806718 0.8066053916 C3 -0.1201610000 2 H7_0 H 0.7579573885 0.4549217408 0.8540851106 H 0.1201610000 0 O0_0 O 0.1129873861 -0.0993793791 0.8443562574 O1 -0.3770620000 2 O1_0 O -0.0584017836 0.0539424578 0.7950603198 O1 -0.3770620000 2 C5_0 C 0.3962144109 0.5803986186 0.7818605648 C3 -0.1201610000 2 H4_0 H 0.0962308261 0.3843624097 0.7681113492 H 0.1201610000 0 H6_0 H 0.7064545558 0.7363106285 0.8032076034 H 0.1201610000 0 H5_0 H 0.3734469355 0.7068274251 0.7589401111 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_575 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8907805221 _cell_length_b 7.3589854523 _cell_length_c 81.7721313397 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.7181842653 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3106778555 0.3866138090 -0.6695039651 S2 -0.0456008000 3 C8_0 C 0.4644077094 0.1720526464 -0.6745342652 C3 0.4517458000 2 C11_0 C 0.4099800752 0.3614228957 -0.6491222914 C3 0.0995224000 2 N0_0 N 0.4303188273 0.0888391588 -0.6894757080 N -0.5066723000 2 C9_0 C 0.5918058627 0.0857973750 -0.6608098742 C3 -0.4854364000 2 C1_0 C 0.3415862850 0.5103917195 -0.6370765384 C4 -0.1639421000 3 C10_0 C 0.5548501495 0.1951723261 -0.6463997177 C3 -0.1193350000 2 C2_0 C 0.4089581387 0.1697062624 -0.7045517358 C3 0.4659746000 2 H0_0 H 0.3713446864 -0.0479749320 -0.6896448759 H 0.3325750000 0 C0_0 C 0.7503956164 -0.0863437846 -0.6615197437 C2 0.5043514000 1 H1_0 H 0.4549054392 0.6388687190 -0.6414477128 H 0.0677642000 0 H2_0 H 0.4519996634 0.4757068569 -0.6253271283 H 0.0677642000 0 H3_0 H 0.0646833890 0.5340943320 -0.6350017828 H 0.0677642000 0 H8_0 H 0.6421677007 0.1527987968 -0.6345223732 H 0.1201610000 0 C3_0 C 0.2690633178 0.0747324524 -0.7180272632 C3 -0.3694294000 2 C7_0 C 0.5273474725 0.3486245840 -0.7074789920 C3 -0.1393062000 2 N2_0 N 0.8904345849 -0.2272655680 -0.6620676363 N -0.4826460000 1 N1_0 N 0.1379920477 -0.1071364124 -0.7164625138 N 0.6580224000 2 C4_0 C 0.2465916457 0.1595114554 -0.7333599437 C3 -0.0094750000 2 C6_0 C 0.5074864571 0.4287663545 -0.7227219536 C3 -0.1201610000 2 H7_0 H 0.6458473693 0.4232390080 -0.6976812832 H 0.1201610000 0 O0_0 O -0.0217790818 -0.1738559811 -0.7279613278 O1 -0.3770620000 2 O1_0 O 0.1845979048 -0.1955059144 -0.7034833209 O1 -0.3770620000 2 C5_0 C 0.3643024662 0.3348259504 -0.7357613425 C3 -0.1201610000 2 H4_0 H 0.1330627271 0.0835543364 -0.7431858583 H 0.1201610000 0 H6_0 H 0.6112380864 0.5652617966 -0.7244755453 H 0.1201610000 0 H5_0 H 0.3464154667 0.3977088250 -0.7477349696 H 0.1201610000 0 H8_1 H 0.1326681813 0.2135309239 -0.6157532132 H 0.1201610000 0 C10_1 C 0.0167471765 0.1721493934 -0.6040193734 C3 -0.1193350000 2 C9_1 C 0.0162271323 0.2836996903 -0.5897331934 C3 -0.4854364000 2 C11_1 C -0.1376677416 0.0069768836 -0.6014704048 C3 0.0995224000 2 C0_1 C 0.1725023302 0.4557514830 -0.5889095395 C2 0.5043514000 1 C8_1 C -0.1490211580 0.1997659028 -0.5761406974 C3 0.4517458000 2 S0_1 S -0.2871228009 -0.0151803065 -0.5812694669 S2 -0.0456008000 3 C1_1 C -0.1868570096 -0.1421447197 -0.6134815124 C4 -0.1639421000 3 N2_1 N 0.3082903866 0.5974258350 -0.5880474877 N -0.4826460000 1 N0_1 N -0.1912577947 0.2847637687 -0.5612924060 N -0.5066723000 2 H1_1 H -0.4602901670 -0.1633753066 -0.6157471149 H 0.0677642000 0 H2_1 H -0.0522212989 -0.1090613832 -0.6251586868 H 0.0677642000 0 H3_1 H -0.0863127661 -0.2714197108 -0.6090055603 H 0.0677642000 0 C2_1 C -0.3431476915 0.2300475918 -0.5467043488 C3 0.4659746000 2 H0_1 H -0.0979695063 0.4165950914 -0.5605112087 H 0.3325750000 0 C3_1 C -0.3533741457 0.3509838723 -0.5329212353 C3 -0.3694294000 2 C7_1 C -0.4943007049 0.0568970999 -0.5442793831 C3 -0.1393062000 2 N1_1 N -0.1961022393 0.5275652616 -0.5333671892 N 0.6580224000 2 C4_1 C -0.5124347006 0.2976653525 -0.5179616239 C3 -0.0094750000 2 C6_1 C -0.6506718199 0.0073002177 -0.5294251266 C3 -0.1201610000 2 H7_1 H -0.4892676796 -0.0418035548 -0.5541741746 H 0.1201610000 0 O0_1 O -0.0504771557 0.5838794156 -0.5465744469 O1 -0.3770620000 2 O1_1 O -0.2006893037 0.6219676154 -0.5207085022 O1 -0.3770620000 2 C5_1 C -0.6619256865 0.1284243990 -0.5161593927 C3 -0.1201610000 2 H4_1 H -0.5155231352 0.3924811519 -0.5077988905 H 0.1201610000 0 H6_1 H -0.7672176193 -0.1270101366 -0.5282083244 H 0.1201610000 0 H5_1 H -0.7846434558 0.0909672569 -0.5044612522 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_576 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2642034130 _cell_length_b 21.2056512826 _cell_length_c 15.4538671167 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.3653041431 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2741195189 0.4342955546 0.4475533890 S2 -0.0456008000 3 C8_0 C -0.4562713234 0.3950203017 0.3567356891 C3 0.4517458000 2 C11_0 C -0.3789131660 0.5075747160 0.4132586612 C3 0.0995224000 2 N0_0 N -0.4689996717 0.3317912239 0.3360583781 N -0.5066723000 2 C9_0 C -0.5963733426 0.4380410768 0.3037415353 C3 -0.4854364000 2 C1_0 C -0.2833177770 0.5656744906 0.4662010935 C4 -0.1639421000 3 C10_0 C -0.5489485489 0.5015110705 0.3363828202 C3 -0.1193350000 2 C2_0 C -0.3497961501 0.2828769257 0.3771830070 C3 0.4659746000 2 H0_0 H -0.5888853822 0.3163644811 0.2781992538 H 0.3325750000 0 C0_0 C -0.7637697644 0.4205416775 0.2254216142 C2 0.5043514000 1 H1_0 H -0.3402963577 0.6067132041 0.4185759180 H 0.0677642000 0 H2_0 H -0.1370720973 0.5638848936 0.4876829911 H 0.0677642000 0 H3_0 H -0.2962924833 0.5725582584 0.5331663696 H 0.0677642000 0 H8_0 H -0.6396167158 0.5411554374 0.3025559318 H 0.1201610000 0 C3_0 C -0.4033136503 0.2196010714 0.3429537182 C3 -0.3694294000 2 C7_0 C -0.1718301869 0.2908364133 0.4541749687 C3 -0.1393062000 2 N2_0 N -0.9038352678 0.4066259179 0.1600226107 N -0.4826460000 1 N1_0 N -0.5772326518 0.2046288982 0.2635651861 N 0.6580224000 2 C4_0 C -0.2839596671 0.1687823740 0.3865425358 C3 -0.0094750000 2 C6_0 C -0.0567726488 0.2401098698 0.4961690225 C3 -0.1201610000 2 H7_0 H -0.1226426277 0.3377151744 0.4822667298 H 0.1201610000 0 O0_0 O -0.6840814138 0.2491409754 0.2161191935 O1 -0.3770620000 2 O1_0 O -0.6206651300 0.1483477762 0.2415281427 O1 -0.3770620000 2 C5_0 C -0.1124718881 0.1784083273 0.4627395379 C3 -0.1201610000 2 H4_0 H -0.3312310053 0.1219657572 0.3571340453 H 0.1201610000 0 H6_0 H 0.0780432808 0.2486713525 0.5565268904 H 0.1201610000 0 H5_0 H -0.0222553876 0.1388280807 0.4976554191 H 0.1201610000 0 H5_1 H -0.1735564811 0.3967273487 0.6594813636 H 0.1201610000 0 C5_1 C -0.1799839515 0.3466946676 0.6735684236 C3 -0.1201610000 2 C4_1 C -0.0323722142 0.3176267712 0.7482511399 C3 -0.0094750000 2 C6_1 C -0.3335836722 0.3102376585 0.6151600174 C3 -0.1201610000 2 C3_1 C -0.0339290760 0.2526569291 0.7657686542 C3 -0.3694294000 2 H4_1 H 0.0898495106 0.3439893392 0.7947004015 H 0.1201610000 0 C7_1 C -0.3380787078 0.2460997640 0.6306010241 C3 -0.1393062000 2 H6_1 H -0.4519258447 0.3317297318 0.5552249089 H 0.1201610000 0 N1_1 N 0.1255780413 0.2275469934 0.8461515480 N 0.6580224000 2 C2_1 C -0.1888088085 0.2144856852 0.7055301619 C3 0.4659746000 2 H7_1 H -0.4596181952 0.2203616607 0.5817283014 H 0.1201610000 0 O0_1 O 0.2518710278 0.2637373620 0.8983192843 O1 -0.3770620000 2 O1_1 O 0.1351678814 0.1688621418 0.8629760461 O1 -0.3770620000 2 N0_1 N -0.1883909607 0.1509514063 0.7219722304 N -0.5066723000 2 C8_1 C -0.3155108056 0.1050346352 0.6753651401 C3 0.4517458000 2 H0_1 H -0.0643516313 0.1364755399 0.7774925376 H 0.3325750000 0 S0_1 S -0.5319209235 0.1156077864 0.5800906780 S2 -0.0456008000 3 C9_1 C -0.2874574894 0.0408143835 0.7003492297 C3 -0.4854364000 2 C11_1 C -0.5856115232 0.0359592759 0.5741245717 C3 0.0995224000 2 C0_1 C -0.1230549396 0.0159814581 0.7731640277 C2 0.5043514000 1 C10_1 C -0.4422788072 0.0025720185 0.6423529161 C3 -0.1193350000 2 C1_1 C -0.7708351904 0.0140947533 0.5029446536 C4 -0.1639421000 3 N2_1 N 0.0129746523 -0.0058015368 0.8326552588 N -0.4826460000 1 H8_1 H -0.4436241794 -0.0481608858 0.6528492815 H 0.1201610000 0 H1_1 H -0.8162338320 0.0353727426 0.4306698533 H 0.0677642000 0 H2_1 H -0.8714614039 0.0264719657 0.5281297665 H 0.0677642000 0 H3_1 H -0.7723266430 -0.0372055997 0.4936119457 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_577 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 37.0901610018 _cell_length_b 7.2385059410 _cell_length_c 22.2431077974 _cell_angle_alpha 90.0000000000 _cell_angle_beta 54.0307642813 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8506125475 -0.3174537983 0.2215581495 S2 -0.0456008000 3 C8_0 C -0.9065610485 -0.2971759107 0.2927980214 C3 0.4517458000 2 C11_0 C -0.8588443559 -0.2778802813 0.1533113756 C3 0.0995224000 2 N0_0 N -0.9258403980 -0.3096626613 0.3672621323 N -0.5066723000 2 C9_0 C -0.9307945317 -0.2611609708 0.2637184982 C3 -0.4854364000 2 C1_0 C -0.8198023451 -0.2761005830 0.0735789905 C4 -0.1639421000 3 C10_0 C -0.9030474987 -0.2511986027 0.1843337879 C3 -0.1193350000 2 C2_0 C -0.9093264867 -0.3607064834 0.4061468242 C3 0.4659746000 2 H0_0 H -0.9598343869 -0.2847851502 0.4028489469 H 0.3325750000 0 C0_0 C -0.9771631570 -0.2305653464 0.3089831181 C2 0.5043514000 1 H1_0 H -0.8041394833 -0.4129111258 0.0541041464 H 0.0677642000 0 H2_0 H -0.7940054170 -0.1786361441 0.0634037096 H 0.0677642000 0 H3_0 H -0.8305410368 -0.2334043296 0.0390589934 H 0.0677642000 0 H8_0 H -0.9164367093 -0.2246924161 0.1527479972 H 0.1201610000 0 C3_0 C -0.9388249036 -0.3761987170 0.4855777862 C3 -0.3694294000 2 C7_0 C -0.8639209390 -0.4003338095 0.3725727520 C3 -0.1393062000 2 N2_0 N -1.0156221155 -0.2022084941 0.3470858132 N -0.4826460000 1 N1_0 N -0.9850286740 -0.3283132329 0.5279503293 N 0.6580224000 2 C4_0 C -0.9233377980 -0.4388355829 0.5263908771 C3 -0.0094750000 2 C6_0 C -0.8490908146 -0.4535275031 0.4144217148 C3 -0.1201610000 2 H7_0 H -0.8393565193 -0.3890346202 0.3127684269 H 0.1201610000 0 O0_0 O -1.0014163542 -0.2717572576 0.4946053103 O1 -0.3770620000 2 O1_0 O -1.0085301493 -0.3416529095 0.5969142216 O1 -0.3770620000 2 C5_0 C -0.8787781851 -0.4759530033 0.4915789355 C3 -0.1201610000 2 H4_0 H -0.9477636009 -0.4569572002 0.5858415698 H 0.1201610000 0 H6_0 H -0.8136693902 -0.4784283043 0.3861182365 H 0.1201610000 0 H5_0 H -0.8667303615 -0.5212182507 0.5234925301 H 0.1201610000 0 O1_1 O -0.7581364268 -0.4968404873 0.1761064471 O1 -0.3770620000 2 N1_1 N -0.7348597548 -0.4501015903 0.1970858517 N 0.6580224000 2 O0_1 O -0.7525774423 -0.4106006424 0.2648071797 O1 -0.3770620000 2 C3_1 C -0.6875140042 -0.4391035180 0.1444964921 C3 -0.3694294000 2 C2_1 C -0.6586856243 -0.3888746438 0.1651477229 C3 0.4659746000 2 C4_1 C -0.6701610660 -0.4812598023 0.0703733162 C3 -0.0094750000 2 N0_1 N -0.6763051141 -0.3530245025 0.2380889111 N -0.5066723000 2 C7_1 C -0.6126363870 -0.3783368399 0.1068837284 C3 -0.1393062000 2 C5_1 C -0.6249809384 -0.4701506546 0.0153241119 C3 -0.1201610000 2 H4_1 H -0.6936281225 -0.5240584285 0.0587709857 H 0.1201610000 0 C8_1 C -0.6567303637 -0.3211151909 0.2734620705 C3 0.4517458000 2 H0_1 H -0.7108383133 -0.3592855111 0.2710483503 H 0.3325750000 0 C6_1 C -0.5963582572 -0.4168285887 0.0340770329 C3 -0.1201610000 2 H7_1 H -0.5889298624 -0.3343138085 0.1177153818 H 0.1201610000 0 H5_1 H -0.6115678781 -0.5010163781 -0.0421544181 H 0.1201610000 0 S0_1 S -0.6004906295 -0.2983147433 0.2316796148 S2 -0.0456008000 3 C9_1 C -0.6805926126 -0.3048449374 0.3510043658 C3 -0.4854364000 2 H6_1 H -0.5607858131 -0.4021955590 -0.0091701161 H 0.1201610000 0 C11_1 C -0.6078634303 -0.2703439321 0.3157032466 C3 0.0995224000 2 C0_1 C -0.7271919376 -0.3261623700 0.4001283075 C2 0.5043514000 1 C10_1 C -0.6521130239 -0.2758485124 0.3738309566 C3 -0.1193350000 2 C1_1 C -0.5679245612 -0.2487901435 0.3158299916 C4 -0.1639421000 3 N2_1 N -0.7658444229 -0.3479785811 0.4405864484 N -0.4826460000 1 H8_1 H -0.6649694654 -0.2600466944 0.4319244169 H 0.1201610000 0 H1_1 H -0.5780761395 -0.2507165388 0.3730639101 H 0.0677642000 0 H2_1 H -0.5438841053 -0.3615421939 0.2855322353 H 0.0677642000 0 H3_1 H -0.5504245872 -0.1177928524 0.2901072310 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_578 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3439439994 _cell_length_b 8.0245415988 _cell_length_c 21.2074895988 _cell_angle_alpha 80.6811561408 _cell_angle_beta 81.7594808972 _cell_angle_gamma 75.2319543231 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2886348795 0.3194063313 0.3342386189 S2 -0.0456008000 3 C8_0 C 0.3616827291 0.1561994058 0.2854770807 C3 0.4517458000 2 C11_0 C 0.3403027730 0.1754124598 0.4033460745 C3 0.0995224000 2 N0_0 N 0.3517154848 0.1750614253 0.2203690701 N -0.5066723000 2 C9_0 C 0.4196367415 -0.0050320190 0.3226801351 C3 -0.4854364000 2 C1_0 C 0.3112531543 0.2392958154 0.4671018506 C4 -0.1639421000 3 C10_0 C 0.4065747213 0.0084289184 0.3895832333 C3 -0.1193350000 2 C2_0 C 0.3589192248 0.3160538291 0.1746502885 C3 0.4659746000 2 H0_0 H 0.3436833560 0.0683685443 0.2003358313 H 0.3325750000 0 C0_0 C 0.4803273620 -0.1622800163 0.2961108580 C2 0.5043514000 1 H1_0 H 0.1733932139 0.3306956299 0.4749511925 H 0.0677642000 0 H2_0 H 0.4201185127 0.3072296739 0.4718648430 H 0.0677642000 0 H3_0 H 0.3194693254 0.1284538234 0.5052939330 H 0.0677642000 0 H8_0 H 0.4441124142 -0.1035365925 0.4257267019 H 0.1201610000 0 C3_0 C 0.3285350970 0.3141074372 0.1095971873 C3 -0.3694294000 2 C7_0 C 0.4017667942 0.4667470527 0.1886674659 C3 -0.1393062000 2 N2_0 N 0.5307051713 -0.2928386610 0.2737871492 N -0.4826460000 1 N1_0 N 0.3025113964 0.1631621014 0.0874470394 N 0.6580224000 2 C4_0 C 0.3283395604 0.4618061682 0.0636366647 C3 -0.0094750000 2 C6_0 C 0.4072504438 0.6082219046 0.1423316542 C3 -0.1201610000 2 H7_0 H 0.4367397928 0.4722543329 0.2362732290 H 0.1201610000 0 O0_0 O 0.2703764593 0.1711449301 0.0307837295 O1 -0.3770620000 2 O1_0 O 0.3144418506 0.0234685378 0.1259554382 O1 -0.3770620000 2 C5_0 C 0.3661270408 0.6087711398 0.0795837025 C3 -0.1201610000 2 H4_0 H 0.3012627163 0.4537765568 0.0152814880 H 0.1201610000 0 H6_0 H 0.4448882539 0.7201142592 0.1551027527 H 0.1201610000 0 H5_0 H 0.3682383121 0.7228275968 0.0441094815 H 0.1201610000 0 O0_1 O -0.0159263690 0.6229789085 0.2550326825 O1 -0.3770620000 2 N1_1 N -0.0686101550 0.6635417919 0.1991757729 N 0.6580224000 2 O1_1 O -0.0882887691 0.5520267141 0.1679331196 O1 -0.3770620000 2 C3_1 C -0.1040324333 0.8427103271 0.1709698537 C3 -0.3694294000 2 C2_1 C -0.1011056237 0.9802134937 0.2059791974 C3 0.4659746000 2 C4_1 C -0.1430834471 0.8781295983 0.1066257379 C3 -0.0094750000 2 N0_1 N -0.0669039550 0.9450619585 0.2694577733 N -0.5066723000 2 C7_1 C -0.1337842522 1.1499837438 0.1722576626 C3 -0.1393062000 2 C5_1 C -0.1768559332 1.0462729869 0.0752665477 C3 -0.1201610000 2 H4_1 H -0.1449310257 0.7697413109 0.0821030815 H 0.1201610000 0 C8_1 C -0.1004302267 1.0528866209 0.3159641507 C3 0.4517458000 2 H0_1 H -0.0299297345 0.8123196914 0.2840142265 H 0.3325750000 0 C6_1 C -0.1704560014 1.1818363653 0.1085679223 C3 -0.1201610000 2 H7_1 H -0.1230651843 1.2586167375 0.1951243193 H 0.1201610000 0 H5_1 H -0.2046697916 1.0695441269 0.0251667025 H 0.1201610000 0 S0_1 S -0.2069898667 1.2722410352 0.3072836311 S2 -0.0456008000 3 C9_1 C -0.0594858564 0.9947407071 0.3796843773 C3 -0.4854364000 2 H6_1 H -0.1921413006 1.3151559976 0.0845355599 H 0.1201610000 0 C11_1 C -0.2024055544 1.2877911980 0.3877797078 C3 0.0995224000 2 C0_1 C 0.0369479026 0.8234048769 0.4003023980 C2 0.5043514000 1 C10_1 C -0.1204303446 1.1303778570 0.4197180072 C3 -0.1193350000 2 C1_1 C -0.2743592598 1.4583475457 0.4129653346 C4 -0.1639421000 3 N2_1 N 0.1200335879 0.6814346458 0.4173917678 N -0.4826460000 1 H8_1 H -0.1008838254 1.1119835749 0.4704693046 H 0.1201610000 0 H1_1 H -0.2607174878 1.4395687742 0.4646660406 H 0.0677642000 0 H2_1 H -0.1919669426 1.5523257462 0.3893355035 H 0.0677642000 0 H3_1 H -0.4235247833 1.5163525907 0.4051899068 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_579 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.3049211560 _cell_length_b 8.3490334616 _cell_length_c 27.2500765681 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.1780730797 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2463617754 0.3103465531 0.7480242348 S2 -0.0456008000 3 C8_0 C 0.3275913993 0.1362536174 0.7736945870 C3 0.4517458000 2 C11_0 C 0.1037295706 0.2109079215 0.7177477606 C3 0.0995224000 2 N0_0 N 0.4541771801 0.1216056726 0.8026399033 N -0.5066723000 2 C9_0 C 0.2445215260 0.0046726294 0.7590257328 C3 -0.4854364000 2 C1_0 C -0.0105605983 0.3034034158 0.6850245092 C4 -0.1639421000 3 C10_0 C 0.1178902587 0.0498156626 0.7273789401 C3 -0.1193350000 2 C2_0 C 0.5480106435 0.2337811267 0.8227734397 C3 0.4659746000 2 H0_0 H 0.4892298332 0.0064875010 0.8125251889 H 0.3325750000 0 C0_0 C 0.2846713714 -0.1545374688 0.7722449421 C2 0.5043514000 1 H1_0 H -0.0083697139 0.4265296549 0.6994195702 H 0.0677642000 0 H2_0 H -0.0972990553 0.2466536601 0.6859578461 H 0.0677642000 0 H3_0 H -0.0167258721 0.3115995927 0.6438677602 H 0.0677642000 0 H8_0 H 0.0410779430 -0.0362839298 0.7121550145 H 0.1201610000 0 C3_0 C 0.6765673192 0.1841707162 0.8503594165 C3 -0.3694294000 2 C7_0 C 0.5250140432 0.4004068745 0.8184641087 C3 -0.1393062000 2 N2_0 N 0.3186417511 -0.2870014984 0.7827885419 N -0.4826460000 1 N1_0 N 0.7134824958 0.0187235646 0.8572641144 N 0.6580224000 2 C4_0 C 0.7732203007 0.2975068304 0.8722982935 C3 -0.0094750000 2 C6_0 C 0.6216217844 0.5100815900 0.8403815952 C3 -0.1201610000 2 H7_0 H 0.4297140177 0.4474906988 0.7991452589 H 0.1201610000 0 O0_0 O 0.6285326403 -0.0883691417 0.8422762948 O1 -0.3770620000 2 O1_0 O 0.8280227200 -0.0169161686 0.8774679035 O1 -0.3770620000 2 C5_0 C 0.7467129280 0.4595305486 0.8676475101 C3 -0.1201610000 2 H4_0 H 0.8685105603 0.2538585842 0.8938364355 H 0.1201610000 0 H6_0 H 0.5992365358 0.6374616376 0.8369831557 H 0.1201610000 0 H5_0 H 0.8218834986 0.5462270240 0.8853942146 H 0.1201610000 0 H3_1 H 0.1057898252 0.1807673985 0.8250744997 H 0.0677642000 0 C1_1 C 0.1197219727 0.2222521328 0.8651571045 C4 -0.1639421000 3 C11_1 C 0.2409359722 0.3128755357 0.8887143920 C3 0.0995224000 2 H1_1 H 0.0395729225 0.2994543012 0.8631629125 H 0.0677642000 0 H2_1 H 0.1164289267 0.1168060239 0.8886838717 H 0.0677642000 0 S0_1 S 0.3821789937 0.2113745836 0.9203703521 S2 -0.0456008000 3 C10_1 C 0.2613064427 0.4743402935 0.8889144394 C3 -0.1193350000 2 C8_1 C 0.4705097635 0.3855435868 0.9338229843 C3 0.4517458000 2 C9_1 C 0.3911680171 0.5184549623 0.9142724867 C3 -0.4854364000 2 H8_1 H 0.1861945102 0.5613436224 0.8717896561 H 0.1201610000 0 N0_1 N 0.5987093109 0.4000212172 0.9598577789 N -0.5066723000 2 C0_1 C 0.4375528209 0.6767328444 0.9202191245 C2 0.5043514000 1 C2_1 C 0.6925322885 0.2888298995 0.9810049626 C3 0.4659746000 2 H0_1 H 0.6354932727 0.5151512920 0.9644208030 H 0.3325750000 0 N2_1 N 0.4785731700 0.8071221596 0.9263500984 N -0.4826460000 1 C3_1 C 0.8202828515 0.3399802647 1.0096539787 C3 -0.3694294000 2 C7_1 C 0.6706938073 0.1220460353 0.9761889670 C3 -0.1393062000 2 N1_1 N 0.8554871013 0.5054697414 1.0172178006 N 0.6580224000 2 C4_1 C 0.9176548680 0.2274710426 1.0318581206 C3 -0.0094750000 2 C6_1 C 0.7680810822 0.0134261752 0.9978497404 C3 -0.1201610000 2 H7_1 H 0.5767725625 0.0739934210 0.9545843554 H 0.1201610000 0 O0_1 O 0.7759009234 0.6112357812 0.9923272684 O1 -0.3770620000 2 O1_1 O 0.9632965544 0.5430803715 1.0481564927 O1 -0.3770620000 2 C5_1 C 0.8924005827 0.0652749991 1.0262352374 C3 -0.1201610000 2 H4_1 H 1.0133445015 0.2715012345 1.0525286898 H 0.1201610000 0 H6_1 H 0.7473866509 -0.1141674158 0.9922414592 H 0.1201610000 0 H5_1 H 0.9688991178 -0.0205030853 1.0429546148 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_580 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.1167414801 _cell_length_b 3.9282525567 _cell_length_c 16.0385357334 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.9071929484 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0891274121 0.9080142447 -0.8557288126 S2 -0.0456008000 3 C8_0 C -0.0992053314 0.9486367874 -0.9544687539 C3 0.4517458000 2 C11_0 C -0.0479776248 1.0968070157 -0.8919981722 C3 0.0995224000 2 N0_0 N -0.1294741062 0.8456310732 -0.9758647925 N -0.5066723000 2 C9_0 C -0.0714109172 1.1101400798 -1.0131840370 C3 -0.4854364000 2 C1_0 C -0.0243197312 1.1479539696 -0.8328342006 C4 -0.1639421000 3 C10_0 C -0.0425840889 1.1892086392 -0.9764154686 C3 -0.1193350000 2 C2_0 C -0.1586702874 0.6757389549 -0.9302295238 C3 0.4659746000 2 H0_0 H -0.1315477913 0.8990463350 -1.0378321745 H 0.3325750000 0 C0_0 C -0.0725848511 1.1994986673 -1.0975159882 C2 0.5043514000 1 H1_0 H -0.0000772355 1.2770046937 -0.8671643992 H 0.0677642000 0 H2_0 H -0.0169197689 0.9056108110 -0.8079298868 H 0.0677642000 0 H3_0 H -0.0372152983 1.3027971987 -0.7768528013 H 0.0677642000 0 H8_0 H -0.0186392439 1.3119360809 -1.0125348151 H 0.1201610000 0 C3_0 C -0.1871196653 0.6004061540 -0.9693393167 C3 -0.3694294000 2 C7_0 C -0.1626910004 0.5655419946 -0.8445328908 C3 -0.1393062000 2 N2_0 N -0.0736207731 1.2832831983 -1.1669820070 N -0.4826460000 1 N1_0 N -0.1866658639 0.6951251801 -1.0560835028 N 0.6580224000 2 C4_0 C -0.2174809387 0.4316091732 -0.9230063189 C3 -0.0094750000 2 C6_0 C -0.1926566059 0.3952606146 -0.8003527313 C3 -0.1201610000 2 H7_0 H -0.1420094938 0.6128426087 -0.8114161487 H 0.1201610000 0 O0_0 O -0.2121030966 0.6156100246 -1.0862022087 O1 -0.3770620000 2 O1_0 O -0.1605953766 0.8590072791 -1.1003967451 O1 -0.3770620000 2 C5_0 C -0.2204783078 0.3293366296 -0.8392438218 C3 -0.1201610000 2 H4_0 H -0.2386675730 0.3861655803 -0.9544900739 H 0.1201610000 0 H6_0 H -0.1944846904 0.3159652386 -0.7342522280 H 0.1201610000 0 H5_0 H -0.2441345749 0.1974114773 -0.8045433755 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_581 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 48.8416404669 _cell_length_b 3.9509165376 _cell_length_c 24.9748502341 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.5066838824 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4623271141 -0.2597748198 0.6991032117 S2 -0.0456008000 3 C8_0 C -0.4420927544 -0.4319079389 0.7395185029 C3 0.4517458000 2 C11_0 C -0.4350062111 -0.2886131628 0.6384050370 C3 0.0995224000 2 N0_0 N -0.4554567012 -0.5028501191 0.7944551589 N -0.5066723000 2 C9_0 C -0.4146279460 -0.5008022467 0.7068996096 C3 -0.4854364000 2 C1_0 C -0.4389142328 -0.1878409105 0.5834382316 C4 -0.1639421000 3 C10_0 C -0.4110993333 -0.4164910294 0.6496272610 C3 -0.1193350000 2 C2_0 C -0.4459918864 -0.4610166224 0.8410173896 C3 0.4659746000 2 H0_0 H -0.4758091901 -0.6007027389 0.8041865617 H 0.3325750000 0 C0_0 C -0.3930662589 -0.6612327403 0.7254585589 C2 0.5043514000 1 H1_0 H -0.4442062831 0.0812846384 0.5823046253 H 0.0677642000 0 H2_0 H -0.4563859748 -0.3285502767 0.5736978219 H 0.0677642000 0 H3_0 H -0.4192066751 -0.2373206774 0.5510809728 H 0.0677642000 0 H8_0 H -0.3915470704 -0.4619325895 0.6173872403 H 0.1201610000 0 C3_0 C -0.4627565578 -0.5759047319 0.8940584393 C3 -0.3694294000 2 C7_0 C -0.4201154652 -0.2977587110 0.8396108949 C3 -0.1393062000 2 N2_0 N -0.3747378033 -0.7982558262 0.7390474271 N -0.4826460000 1 N1_0 N -0.4896301334 -0.7423229562 0.9010682562 N 0.6580224000 2 C4_0 C -0.4533464405 -0.5327416058 0.9421620192 C3 -0.0094750000 2 C6_0 C -0.4113220505 -0.2571195359 0.8875073475 C3 -0.1201610000 2 H7_0 H -0.4071425120 -0.1973062290 0.8005013841 H 0.1201610000 0 O0_0 O -0.4991751766 -0.7882494354 0.8588879711 O1 -0.3770620000 2 O1_0 O -0.5030919881 -0.8401778479 0.9479326410 O1 -0.3770620000 2 C5_0 C -0.4276948963 -0.3763382093 0.9391819619 C3 -0.1201610000 2 H4_0 H -0.4669682277 -0.6261440370 0.9811776500 H 0.1201610000 0 H6_0 H -0.3913893115 -0.1255144335 0.8849433155 H 0.1201610000 0 H5_0 H -0.4201236783 -0.3437394639 0.9760852505 H 0.1201610000 0 H8_1 H -0.3570095737 -0.0721088878 0.6352353911 H 0.1201610000 0 C10_1 C -0.3377199090 -0.1166000501 0.6022606874 C3 -0.1193350000 2 C9_1 C -0.3348290865 -0.0289104905 0.5452846890 C3 -0.4854364000 2 C11_1 C -0.3135527123 -0.2467693522 0.6121435128 C3 0.0995224000 2 C0_1 C -0.3565939128 0.1333066253 0.5275703784 C2 0.5043514000 1 C8_1 C -0.3075867083 -0.0977160007 0.5115298925 C3 0.4517458000 2 S0_1 S -0.2867989887 -0.2717598925 0.5505956884 S2 -0.0456008000 3 C1_1 C -0.3087098294 -0.3519577147 0.6662216348 C4 -0.1639421000 3 N2_1 N -0.3749535485 0.2709515134 0.5141540696 N -0.4826460000 1 N0_1 N -0.2947216157 -0.0247557689 0.4564758725 N -0.5066723000 2 H1_1 H -0.3029465574 -0.6205505541 0.6661000283 H 0.0677642000 0 H2_1 H -0.2913007973 -0.2062804699 0.6753757909 H 0.0677642000 0 H3_1 H -0.3282183941 -0.3107529374 0.6995295918 H 0.0677642000 0 C2_1 C -0.3050318295 -0.0544374575 0.4106694943 C3 0.4659746000 2 H0_1 H -0.2742335983 0.0688824285 0.4460323672 H 0.3325750000 0 C3_1 C -0.2891006953 0.0733523277 0.3578594719 C3 -0.3694294000 2 C7_1 C -0.3310694767 -0.2156998581 0.4127417119 C3 -0.1393062000 2 N1_1 N -0.2623915954 0.2433501700 0.3504718346 N 0.6580224000 2 C4_1 C -0.2993411108 0.0416441519 0.3105621033 C3 -0.0094750000 2 C6_1 C -0.3407190269 -0.2439908641 0.3656339788 C3 -0.1201610000 2 H7_1 H -0.3434381710 -0.3249935517 0.4516666775 H 0.1201610000 0 O0_1 O -0.2513626199 0.2626129794 0.3911503751 O1 -0.3770620000 2 O1_1 O -0.2505342661 0.3724612037 0.3048265863 O1 -0.3770620000 2 C5_1 C -0.3250674732 -0.1142182669 0.3141377327 C3 -0.1201610000 2 H4_1 H -0.2862229916 0.1411792751 0.2715576582 H 0.1201610000 0 H6_1 H -0.3607209473 -0.3749761740 0.3686162435 H 0.1201610000 0 H5_1 H -0.3332683238 -0.1382511023 0.2778468729 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_582 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.3551695602 _cell_length_b 3.8655927078 _cell_length_c 15.1824749207 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.0333714571 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4126613983 0.1822504242 -0.8393458302 S2 -0.0456008000 3 C8_0 C -0.4017816645 0.2944993413 -0.7317972386 C3 0.4517458000 2 C11_0 C -0.4532318072 0.3211913660 -0.8291845541 C3 0.0995224000 2 N0_0 N -0.3717061594 0.2259486445 -0.6899506803 N -0.5066723000 2 C9_0 C -0.4290189343 0.4359331067 -0.6898921906 C3 -0.4854364000 2 C1_0 C -0.4772086976 0.3096863843 -0.9061307430 C4 -0.1639421000 3 C10_0 C -0.4581194026 0.4465656466 -0.7463660785 C3 -0.1193350000 2 C2_0 C -0.3418793769 0.1508528308 -0.7266474345 C3 0.4659746000 2 H0_0 H -0.3711074512 0.1914586319 -0.6224480614 H 0.3325750000 0 C0_0 C -0.4274390861 0.5636366388 -0.6029371482 C2 0.5043514000 1 H1_0 H -0.4827799143 0.0434222916 -0.9271037200 H 0.0677642000 0 H2_0 H -0.4670882519 0.4447151779 -0.9628964036 H 0.0677642000 0 H3_0 H -0.5005148384 0.4352210361 -0.8889427519 H 0.0677642000 0 H8_0 H -0.4815864117 0.5537827232 -0.7263024530 H 0.1201610000 0 C3_0 C -0.3153489646 -0.0044588306 -0.6754907827 C3 -0.3694294000 2 C7_0 C -0.3358313300 0.2234327578 -0.8157776299 C3 -0.1393062000 2 N2_0 N -0.4263780603 0.6779262056 -0.5314159353 N -0.4826460000 1 N1_0 N -0.3181414979 -0.0871236278 -0.5838545144 N 0.6580224000 2 C4_0 C -0.2852365634 -0.0882158608 -0.7141453558 C3 -0.0094750000 2 C6_0 C -0.3059415623 0.1407986587 -0.8524013964 C3 -0.1201610000 2 H7_0 H -0.3545072586 0.3572617895 -0.8564454059 H 0.1201610000 0 O0_0 O -0.3431766960 0.0171452963 -0.5436445828 O1 -0.3770620000 2 O1_0 O -0.2957005303 -0.2589495338 -0.5457714530 O1 -0.3770620000 2 C5_0 C -0.2804853556 -0.0189876367 -0.8019563739 C3 -0.1201610000 2 H4_0 H -0.2659257457 -0.2088692571 -0.6729698649 H 0.1201610000 0 H6_0 H -0.3025838180 0.2027922942 -0.9214244675 H 0.1201610000 0 H5_0 H -0.2570596706 -0.0887188860 -0.8304838793 H 0.1201610000 0 H4_1 H -0.2362775118 0.3716272926 -0.9129038399 H 0.1201610000 0 C4_1 C -0.2175017784 0.4056532442 -0.9617474341 C3 -0.0094750000 2 C3_1 C -0.1874802834 0.5632991495 -0.9342989101 C3 -0.3694294000 2 C5_1 C -0.2228851444 0.3010438094 -1.0479931445 C3 -0.1201610000 2 N1_1 N -0.1845838497 0.6681645410 -0.8437103914 N 0.6580224000 2 C2_1 C -0.1616821004 0.6188271013 -0.9954360741 C3 0.4659746000 2 C6_1 C -0.1981053096 0.3595811188 -1.1089232206 C3 -0.1201610000 2 H5_1 H -0.2461302520 0.1758624289 -1.0678590876 H 0.1201610000 0 O0_1 O -0.2076756055 0.6021852801 -0.7938100992 O1 -0.3770620000 2 O1_1 O -0.1589157006 0.8293621830 -0.8160199872 O1 -0.3770620000 2 N0_1 N -0.1323870647 0.7671913294 -0.9671335999 N -0.5066723000 2 C7_1 C -0.1683719197 0.5151360688 -1.0834839237 C3 -0.1393062000 2 H6_1 H -0.2020427700 0.2836818227 -1.1775989808 H 0.1201610000 0 C8_1 C -0.1031147824 0.8212086796 -1.0080735487 C3 0.4517458000 2 H0_1 H -0.1329419416 0.8357334800 -0.9010861791 H 0.3325750000 0 H7_1 H -0.1504402609 0.5635204891 -1.1338600950 H 0.1201610000 0 S0_1 S -0.0931614916 0.6995303370 -1.1133598554 S2 -0.0456008000 3 C9_1 C -0.0758070884 0.9803211306 -0.9648486242 C3 -0.4854364000 2 C11_1 C -0.0526507741 0.8489557962 -1.0998664676 C3 0.0995224000 2 C0_1 C -0.0770594966 1.1096309964 -0.8783894904 C2 0.5043514000 1 C10_1 C -0.0474472037 0.9933350428 -1.0182475349 C3 -0.1193350000 2 C1_1 C -0.0287886555 0.8103921820 -1.1719865426 C4 -0.1639421000 3 N2_1 N -0.0787595321 1.2177275076 -0.8065653456 N -0.4826460000 1 H8_1 H -0.0242503620 1.1142591910 -0.9965181230 H 0.1201610000 0 H1_1 H -0.0049956797 0.9301709656 -1.1522269973 H 0.0677642000 0 H2_1 H -0.0242704951 0.5369749353 -1.1871075343 H 0.0677642000 0 H3_1 H -0.0383185360 0.9337535260 -1.2329685981 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_583 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.9907472009 _cell_length_b 10.5975276612 _cell_length_c 23.7378563434 _cell_angle_alpha 78.7304122177 _cell_angle_beta 93.3917540080 _cell_angle_gamma 83.5778205454 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6372712943 0.2354883666 0.6186721337 S2 -0.0456008000 3 C8_0 C 0.4194327777 0.1204729870 0.6341562459 C3 0.4517458000 2 C11_0 C 0.6182345472 0.2320578277 0.5457150018 C3 0.0995224000 2 N0_0 N 0.3300803058 0.0753918754 0.6868785900 N -0.5066723000 2 C9_0 C 0.3378845917 0.0794638812 0.5836180226 C3 -0.4854364000 2 C1_0 C 0.7729757166 0.3193431543 0.5063225682 C4 -0.1639421000 3 C10_0 C 0.4517775805 0.1447052967 0.5338025448 C3 -0.1193350000 2 C2_0 C 0.3741658601 0.1081201170 0.7394224129 C3 0.4659746000 2 H0_0 H 0.1918947753 0.0087687565 0.6886004071 H 0.3325750000 0 C0_0 C 0.1622474614 -0.0157234351 0.5829931827 C2 0.5043514000 1 H1_0 H 0.9665188536 0.3319454921 0.5277552939 H 0.0677642000 0 H2_0 H 0.6587381726 0.4166163745 0.4914006031 H 0.0677642000 0 H3_0 H 0.8170854181 0.2779258172 0.4684673270 H 0.0677642000 0 H8_0 H 0.4071659629 0.1260973269 0.4909472388 H 0.1201610000 0 C3_0 C 0.2308839368 0.0534707591 0.7871638312 C3 -0.3694294000 2 C7_0 C 0.5567748145 0.1951323327 0.7502596858 C3 -0.1393062000 2 N2_0 N 0.0172337868 -0.0954218787 0.5830304269 N -0.4826460000 1 N1_0 N 0.0409096003 -0.0363772112 0.7828782916 N 0.6580224000 2 C4_0 C 0.2695538538 0.0873651470 0.8412121123 C3 -0.0094750000 2 C6_0 C 0.5922119781 0.2265954624 0.8038702414 C3 -0.1201610000 2 H7_0 H 0.6760878586 0.2390085289 0.7165746665 H 0.1201610000 0 O0_0 O -0.0042304559 -0.0703999598 0.7350225710 O1 -0.3770620000 2 O1_0 O -0.0769628364 -0.0804940155 0.8258389697 O1 -0.3770620000 2 C5_0 C 0.4483175938 0.1732972570 0.8498563777 C3 -0.1201610000 2 H4_0 H 0.1511870562 0.0443225034 0.8752506670 H 0.1201610000 0 H6_0 H 0.7355674494 0.2937736594 0.8101274969 H 0.1201610000 0 H5_0 H 0.4778650365 0.2004910725 0.8914535687 H 0.1201610000 0 O0_1 O 1.0755720666 0.4002362643 0.6613002930 O1 -0.3770620000 2 N1_1 N 1.1246176457 0.4504379730 0.7035342828 N 0.6580224000 2 O1_1 O 1.0118280257 0.4194054271 0.7499210635 O1 -0.3770620000 2 C3_1 C 1.3111752630 0.5444382738 0.6997722713 C3 -0.3694294000 2 C2_1 C 1.3816886213 0.6047684703 0.7468268727 C3 0.4659746000 2 C4_1 C 1.4254993567 0.5752278321 0.6468975209 C3 -0.0094750000 2 N0_1 N 1.2758154465 0.5691270880 0.7987785297 N -0.5066723000 2 C7_1 C 1.5621624963 0.6988543922 0.7361488351 C3 -0.1393062000 2 C5_1 C 1.6037619015 0.6663084410 0.6383891603 C3 -0.1201610000 2 H4_1 H 1.3671736119 0.5244340117 0.6134404173 H 0.1201610000 0 C8_1 C 1.3160034534 0.6055612399 0.8505424866 C3 0.4517458000 2 H0_1 H 1.1454278234 0.5000550857 0.7968267396 H 0.3325750000 0 C6_1 C 1.6690112404 0.7288221148 0.6833508845 C3 -0.1201610000 2 H7_1 H 1.6224938380 0.7500674919 0.7693751509 H 0.1201610000 0 H5_1 H 1.6931601037 0.6904039750 0.5975319142 H 0.1201610000 0 S0_1 S 1.5121533027 0.7212591745 0.8650616955 S2 -0.0456008000 3 C9_1 C 1.1969028396 0.5514776339 0.9003376481 C3 -0.4854364000 2 H6_1 H 1.8063450452 0.8022137114 0.6769745969 H 0.1201610000 0 C11_1 C 1.4353632426 0.7004204567 0.9364752724 C3 0.0995224000 2 C0_1 C 1.0271637647 0.4534495039 0.9020426104 C2 0.5043514000 1 C10_1 C 1.2670466619 0.6070542159 0.9485743641 C3 -0.1193350000 2 C1_1 C 1.5489277760 0.7793091813 0.9755815100 C4 -0.1639421000 3 N2_1 N 0.8854475128 0.3718180166 0.9039936048 N -0.4826460000 1 H8_1 H 1.1967658808 0.5776935930 0.9910976362 H 0.1201610000 0 H1_1 H 1.4897854414 0.8839168933 0.9592282718 H 0.0677642000 0 H2_1 H 1.4719285050 0.7525217934 1.0180857833 H 0.0677642000 0 H3_1 H 1.7713274500 0.7627945001 0.9810306279 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_584 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.2373073820 _cell_length_b 3.9577362446 _cell_length_c 48.3693909693 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.1150808316 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0115486085 0.6757311123 -0.7883712588 S2 -0.0456008000 3 C8_0 C -0.0500261330 0.8424386717 -0.8091618991 C3 0.4517458000 2 C11_0 C 0.0425983230 0.6951449155 -0.8161589962 C3 0.0995224000 2 N0_0 N -0.0904043829 0.9150874877 -0.7957606381 N -0.5066723000 2 C9_0 C -0.0469701814 0.9024968444 -0.8371647322 C3 -0.4854364000 2 C1_0 C 0.1012124671 0.5942656299 -0.8119630599 C4 -0.1639421000 3 C10_0 C 0.0059562002 0.8149763245 -0.8406367781 C3 -0.1193350000 2 C2_0 C -0.1465710039 0.8728417617 -0.8054769812 C3 0.4659746000 2 H0_0 H -0.0787110646 1.0118241080 -0.7751214769 H 0.3325750000 0 C0_0 C -0.0883391850 1.0592501335 -0.8591370959 C2 0.5043514000 1 H1_0 H 0.1291049191 0.7303924029 -0.7938900601 H 0.0677642000 0 H2_0 H 0.1133027352 0.6504252355 -0.8315895014 H 0.0677642000 0 H3_0 H 0.1075510851 0.3240889397 -0.8070502003 H 0.0677642000 0 H8_0 H 0.0167087125 0.8486763298 -0.8607342493 H 0.1201610000 0 C3_0 C -0.1816042343 0.9918691053 -0.7887979182 C3 -0.3694294000 2 C7_0 C -0.1721926222 0.7061209032 -0.8315304916 C3 -0.1393062000 2 N2_0 N -0.1216307601 1.1936405319 -0.8776408008 N -0.4826460000 1 N1_0 N -0.1606469844 1.1660176093 -0.7619925554 N 0.6580224000 2 C4_0 C -0.2390519273 0.9451948607 -0.7982939837 C3 -0.0094750000 2 C6_0 C -0.2288255389 0.6637900066 -0.8404945793 C3 -0.1201610000 2 H7_0 H -0.1469939209 0.6037859959 -0.8444805440 H 0.1201610000 0 O0_0 O -0.1933030154 1.2790277881 -0.7492508482 O1 -0.3770620000 2 O1_0 O -0.1087560825 1.2037856052 -0.7517442338 O1 -0.3770620000 2 C5_0 C -0.2628135148 0.7835201965 -0.8240419630 C3 -0.1201610000 2 H4_0 H -0.2635787357 1.0375137422 -0.7846220876 H 0.1201610000 0 H6_0 H -0.2474204559 0.5310215893 -0.8605857130 H 0.1201610000 0 H5_0 H -0.3071810615 0.7451277461 -0.8315966592 H 0.1201610000 0 H8_1 H -0.0095634884 0.3533323995 -0.8894981582 H 0.1201610000 0 C10_1 C 0.0003465184 0.3845795835 -0.9098416721 C3 -0.1193350000 2 C9_1 C 0.0522025752 0.2859664190 -0.9140764692 C3 -0.4854364000 2 C11_1 C -0.0365403753 0.5106206078 -0.9339825971 C3 0.0995224000 2 C0_1 C 0.0933470527 0.1182937075 -0.8927637741 C2 0.5043514000 1 C8_1 C 0.0543203302 0.3448124299 -0.9422411197 C3 0.4517458000 2 S0_1 S -0.0069404542 0.5213714155 -0.9622988126 S2 -0.0456008000 3 C1_1 C -0.0945731047 0.6207452820 -0.9376939307 C4 -0.1639421000 3 N2_1 N 0.1263674196 -0.0268349450 -0.8748893902 N -0.4826460000 1 N0_1 N 0.0931927361 0.2603488723 -0.9563365861 N -0.5066723000 2 H1_1 H -0.1058723290 0.5732730218 -0.9177123308 H 0.0677642000 0 H2_1 H -0.1001332586 0.8905598045 -0.9429786319 H 0.0677642000 0 H3_1 H -0.1233193081 0.4801966135 -0.9551834234 H 0.0677642000 0 C2_1 C 0.1494903360 0.2949056116 -0.9476740493 C3 0.4659746000 2 H0_1 H 0.0798612361 0.1592930251 -0.9767859472 H 0.3325750000 0 C3_1 C 0.1823974614 0.1687443796 -0.9652689425 C3 -0.3694294000 2 C7_1 C 0.1773689309 0.4599690416 -0.9218888727 C3 -0.1393062000 2 N1_1 N 0.1588394414 -0.0036840098 -0.9918732224 N 0.6580224000 2 C4_1 C 0.2400915919 0.2069106581 -0.9568351641 C3 -0.0094750000 2 C6_1 C 0.2341498803 0.4950371267 -0.9140657286 C3 -0.1201610000 2 H7_1 H 0.1537641651 0.5664984223 -0.9082848842 H 0.1201610000 0 O0_1 O 0.1894107975 -0.1191577693 -1.0057948960 O1 -0.3770620000 2 O1_1 O 0.1066921760 -0.0388085960 -1.0008779864 O1 -0.3770620000 2 C5_1 C 0.2660260333 0.3684826601 -0.9313841446 C3 -0.1201610000 2 H4_1 H 0.2630891326 0.1056192729 -0.9709319220 H 0.1201610000 0 H6_1 H 0.2546710837 0.6266138537 -0.8941856082 H 0.1201610000 0 H5_1 H 0.3105458833 0.4015075815 -0.9247204491 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_585 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1921256287 _cell_length_b 14.6730466030 _cell_length_c 10.3865575105 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.2251362518 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6017072939 0.6526959998 0.3361800482 S2 -0.0456008000 3 C8_0 C -0.3833475959 0.6400845685 0.3794086218 C3 0.4517458000 2 C11_0 C -0.6145131319 0.6811252456 0.1710189281 C3 0.0995224000 2 N0_0 N -0.2783076993 0.6149786395 0.5018660950 N -0.5066723000 2 C9_0 C -0.3229044680 0.6585867181 0.2681935962 C3 -0.4854364000 2 C1_0 C -0.7809808776 0.7045621708 0.0746144559 C4 -0.1639421000 3 C10_0 C -0.4563928078 0.6808477630 0.1509854029 C3 -0.1193350000 2 C2_0 C -0.3094448179 0.5951375581 0.6217438092 C3 0.4659746000 2 H0_0 H -0.1497554181 0.6090880173 0.5091170258 H 0.3325750000 0 C0_0 C -0.1486485782 0.6574530736 0.2756889171 C2 0.5043514000 1 H1_0 H -0.8302621512 0.7698915068 0.1000184463 H 0.0677642000 0 H2_0 H -0.8777291204 0.6526963490 0.0735487694 H 0.0677642000 0 H3_0 H -0.7659715853 0.7102618848 -0.0266358940 H 0.0677642000 0 H8_0 H -0.4342278369 0.6968888094 0.0550246854 H 0.1201610000 0 C3_0 C -0.1707703420 0.5750074053 0.7376925630 C3 -0.3694294000 2 C7_0 C -0.4743719076 0.5935229408 0.6395572529 C3 -0.1393062000 2 N2_0 N -0.0026261198 0.6575060460 0.2855644231 N -0.4826460000 1 N1_0 N 0.0023574219 0.5700508528 0.7334750937 N 0.6580224000 2 C4_0 C -0.2005868748 0.5577702892 0.8622628846 C3 -0.0094750000 2 C6_0 C -0.5010163343 0.5753754059 0.7628844147 C3 -0.1201610000 2 H7_0 H -0.5847033355 0.6062429863 0.5548602581 H 0.1201610000 0 O0_0 O 0.0371854349 0.5843065152 0.6234709373 O1 -0.3770620000 2 O1_0 O 0.1163802468 0.5513099626 0.8377122094 O1 -0.3770620000 2 C5_0 C -0.3634205827 0.5578340009 0.8758004242 C3 -0.1201610000 2 H4_0 H -0.0922904361 0.5437316188 0.9477539433 H 0.1201610000 0 H6_0 H -0.6309082065 0.5741788626 0.7709920923 H 0.1201610000 0 H5_0 H -0.3834247426 0.5429783542 0.9729075954 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_586 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 44.3411081083 _cell_length_b 3.8844360567 _cell_length_c 40.5636640005 _cell_angle_alpha 90.0000000000 _cell_angle_beta 137.5398303388 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5250895316 -0.0241773555 0.6156429945 S2 -0.0456008000 3 C8_0 C 0.4688917021 -0.1194137708 0.5671176758 C3 0.4517458000 2 C11_0 C 0.5275854555 0.1403650550 0.5778073155 C3 0.0995224000 2 N0_0 N 0.4420763683 -0.2688780889 0.5688277813 N -0.5066723000 2 C9_0 C 0.4526818160 -0.0206181983 0.5229643196 C3 -0.4854364000 2 C1_0 C 0.5708284216 0.2633949896 0.5987925302 C4 -0.1639421000 3 C10_0 C 0.4865164027 0.1279080970 0.5299387625 C3 -0.1193350000 2 C2_0 C 0.4509988355 -0.4071012626 0.6064732931 C3 0.4659746000 2 H0_0 H 0.4085192487 -0.2960441697 0.5357872970 H 0.3325750000 0 C0_0 C 0.4084653218 -0.0828213343 0.4771597541 C2 0.5043514000 1 H1_0 H 0.5942003424 0.0488632652 0.6136083593 H 0.0677642000 0 H2_0 H 0.5875230189 0.4450962366 0.6289345750 H 0.0677642000 0 H3_0 H 0.5651404977 0.3885844930 0.5703256641 H 0.0677642000 0 H8_0 H 0.4802562418 0.2191183016 0.4999626910 H 0.1201610000 0 C3_0 C 0.4154906939 -0.5576884940 0.5967651268 C3 -0.3694294000 2 C7_0 C 0.4940431264 -0.4126531801 0.6554295869 C3 -0.1393062000 2 N2_0 N 0.3718875767 -0.1427866581 0.4391398080 N -0.4826460000 1 N1_0 N 0.3702667948 -0.5777604182 0.5486248865 N 0.6580224000 2 C4_0 C 0.4238943396 -0.6995321852 0.6348100188 C3 -0.0094750000 2 C6_0 C 0.5014862400 -0.5526975775 0.6923497765 C3 -0.1201610000 2 H7_0 H 0.5223767159 -0.3050614106 0.6650514244 H 0.1201610000 0 O0_0 O 0.3603653476 -0.4500845267 0.5127957914 O1 -0.3770620000 2 O1_0 O 0.3415055282 -0.7210256704 0.5429447649 O1 -0.3770620000 2 C5_0 C 0.4663219719 -0.6961887879 0.6822688967 C3 -0.1201610000 2 H4_0 H 0.3961748005 -0.8149114102 0.6257436013 H 0.1201610000 0 H6_0 H 0.5353276171 -0.5515635605 0.7295091827 H 0.1201610000 0 H5_0 H 0.4717962446 -0.8094343941 0.7108553182 H 0.1201610000 0 N2_1 N 0.6264910513 -0.4569078906 0.7108853236 N -0.4826460000 1 C0_1 C 0.6624799356 -0.5737454035 0.7420713879 C2 0.5043514000 1 C9_1 C 0.7059005575 -0.7083144769 0.7806132061 C3 -0.4854364000 2 C8_1 C 0.7207708574 -0.8649196638 0.8218295825 C3 0.4517458000 2 C10_1 C 0.7399425760 -0.6957381187 0.7834289997 C3 -0.1193350000 2 S0_1 S 0.7761529238 -0.9835249233 0.8629435463 S2 -0.0456008000 3 N0_1 N 0.6930741074 -0.9215763271 0.8258661576 N -0.5066723000 2 C11_1 C 0.7797456809 -0.8337436892 0.8255671692 C3 0.0995224000 2 H8_1 H 0.7350167210 -0.5818924762 0.7552436176 H 0.1201610000 0 C2_1 C 0.7005250385 -1.0702235381 0.8620513625 C3 0.4659746000 2 H0_1 H 0.6595614718 -0.8618647196 0.7956292619 H 0.3325750000 0 C1_1 C 0.8223913628 -0.8607285062 0.8411318588 C4 -0.1639421000 3 C3_1 C 0.6636889245 -1.1392695618 0.8540114820 C3 -0.3694294000 2 C7_1 C 0.7434452414 -1.1631403467 0.9081196741 C3 -0.1393062000 2 H1_1 H 0.8500471338 -0.7427808842 0.8771741189 H 0.0677642000 0 H2_1 H 0.8316422116 -1.1298962021 0.8439078805 H 0.0677642000 0 H3_1 H 0.8190239892 -0.7286784851 0.8146001748 H 0.0677642000 0 N1_1 N 0.6183972076 -1.0532680910 0.8093053724 N 0.6580224000 2 C4_1 C 0.6707158695 -1.2954324100 0.8905136720 C3 -0.0094750000 2 C6_1 C 0.7495271947 -1.3182941651 0.9434234343 C3 -0.1201610000 2 H7_1 H 0.7729361429 -1.1063091521 0.9172390272 H 0.1201610000 0 O0_1 O 0.5877313123 -1.1395264781 0.8036746350 O1 -0.3770620000 2 O1_1 O 0.6103619092 -0.8894954907 0.7764472917 O1 -0.3770620000 2 C5_1 C 0.7131140919 -1.3863100837 0.9348914719 C3 -0.1201610000 2 H4_1 H 0.6417149186 -1.3420298170 0.8826118221 H 0.1201610000 0 H6_1 H 0.7832867746 -1.3875535600 0.9781916865 H 0.1201610000 0 H5_1 H 0.7177782560 -1.5086178847 0.9625481098 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_587 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5071886764 _cell_length_b 8.1463039032 _cell_length_c 26.7022753041 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.1310084921 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0921144420 0.7091077357 0.8068737193 S2 -0.0456008000 3 C8_0 C 0.1581442993 0.8435523930 0.8589781741 C3 0.4517458000 2 C11_0 C -0.0432080074 0.8238612590 0.7826019647 C3 0.0995224000 2 N0_0 N 0.2773199949 0.8382899745 0.8945547619 N -0.5066723000 2 C9_0 C 0.0769098045 0.9737447941 0.8568282827 C3 -0.4854364000 2 C1_0 C -0.1466984860 0.7689193997 0.7343209534 C4 -0.1639421000 3 C10_0 C -0.0370668922 0.9611662786 0.8129360357 C3 -0.1193350000 2 C2_0 C 0.3598855690 0.7107772617 0.9094560057 C3 0.4659746000 2 H0_0 H 0.3175788989 0.9481279894 0.9111812854 H 0.3325750000 0 C0_0 C 0.1101399117 1.1036450960 0.8938539952 C2 0.5043514000 1 H1_0 H -0.2262413609 0.8508244999 0.7279890083 H 0.0677642000 0 H2_0 H -0.1746230367 0.6420421829 0.7385748119 H 0.0677642000 0 H3_0 H -0.1201719307 0.7732141136 0.6985019477 H 0.0677642000 0 H8_0 H -0.1103517388 1.0526382549 0.8044286951 H 0.1201610000 0 C3_0 C 0.4885479611 0.7411456485 0.9376787604 C3 -0.3694294000 2 C7_0 C 0.3234344870 0.5454488354 0.8982336025 C3 -0.1393062000 2 N2_0 N 0.1414596891 1.2110771900 0.9247869720 N -0.4826460000 1 N1_0 N 0.5373468113 0.9041481358 0.9503248764 N 0.6580224000 2 C4_0 C 0.5737054378 0.6107538539 0.9532709812 C3 -0.0094750000 2 C6_0 C 0.4085309854 0.4191092504 0.9136361105 C3 -0.1201610000 2 H7_0 H 0.2260151081 0.5168738838 0.8783242695 H 0.1201610000 0 O0_0 O 0.6511946572 0.9240618205 0.9698121094 O1 -0.3770620000 2 O1_0 O 0.4633055668 1.0247578456 0.9410725258 O1 -0.3770620000 2 C5_0 C 0.5345051750 0.4506259517 0.9412007378 C3 -0.1201610000 2 H4_0 H 0.6698098304 0.6415084677 0.9755104389 H 0.1201610000 0 H6_0 H 0.3768426064 0.2928684071 0.9052723601 H 0.1201610000 0 H5_0 H 0.5990451190 0.3485181657 0.9537924656 H 0.1201610000 0 O1_1 O 0.3445684581 0.6225017043 0.7810380629 O1 -0.3770620000 2 N1_1 N 0.4586567216 0.6393584854 0.8010128833 N 0.6580224000 2 O0_1 O 0.5308154142 0.5165055241 0.8105992387 O1 -0.3770620000 2 C3_1 C 0.5099437311 0.8012657681 0.8138946064 C3 -0.3694294000 2 C2_1 C 0.6389473018 0.8283562486 0.8423356227 C3 0.4659746000 2 C4_1 C 0.4270406590 0.9339447963 0.7982735830 C3 -0.0094750000 2 N0_1 N 0.7193477313 0.6987611086 0.8575343663 N -0.5066723000 2 C7_1 C 0.6783710522 0.9925230551 0.8534218716 C3 -0.1393062000 2 C5_1 C 0.4690346254 1.0930699797 0.8103391553 C3 -0.1201610000 2 H4_1 H 0.3304238296 0.9061050619 0.7759292754 H 0.1201610000 0 C8_1 C 0.8385237402 0.6917786255 0.8931364727 C3 0.4517458000 2 H0_1 H 0.6769375743 0.5893660561 0.8416588583 H 0.3325750000 0 C6_1 C 0.5955493385 1.1213045846 0.8377944057 C3 -0.1201610000 2 H7_1 H 0.7763557550 1.0173920701 0.8734506930 H 0.1201610000 0 H5_1 H 0.4059273133 1.1966838757 0.7979203582 H 0.1201610000 0 S0_1 S 0.9018123825 0.8154199489 0.9484968979 S2 -0.0456008000 3 C9_1 C 0.9210437248 0.5655713630 0.8930796500 C3 -0.4854364000 2 H6_1 H 0.6292869210 1.2467743288 0.8460138305 H 0.1201610000 0 C11_1 C 1.0375298737 0.7013294414 0.9711016078 C3 0.0995224000 2 C0_1 C 0.8905481092 0.4468318067 0.8522003354 C2 0.5043514000 1 C10_1 C 1.0334110419 0.5719616233 0.9379050080 C3 -0.1193350000 2 C1_1 C 1.1391026264 0.7486537049 1.0211679284 C4 -0.1639421000 3 N2_1 N 0.8610228894 0.3511712164 0.8172915665 N -0.4826460000 1 H8_1 H 1.1061405112 0.4804174750 0.9448414650 H 0.1201610000 0 H1_1 H 1.1025594011 0.7856841473 1.0524456507 H 0.0677642000 0 H2_1 H 1.1996759804 0.6423057691 1.0360874382 H 0.0677642000 0 H3_1 H 1.1957599350 0.8502935082 1.0150290913 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_588 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 79.0608403238 _cell_length_b 3.8898642138 _cell_length_c 15.4109955104 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.7967179995 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5450215305 0.9474381281 0.0649158667 S2 -0.0456008000 3 C8_0 C 0.5499598687 1.0557445312 -0.0436159457 C3 0.4517458000 2 C11_0 C 0.5241107272 1.0876131945 0.0662454513 C3 0.0995224000 2 N0_0 N 0.5650482053 1.0026602549 -0.0944932899 N -0.5066723000 2 C9_0 C 0.5357635893 1.2023927207 -0.0768925881 C3 -0.4854364000 2 C1_0 C 0.5121108330 1.0646745415 0.1475525711 C4 -0.1639421000 3 C10_0 C 0.5212243005 1.2158174925 -0.0134907801 C3 -0.1193350000 2 C2_0 C 0.5800599401 0.8565816487 -0.0766529812 C3 0.4659746000 2 H0_0 H 0.5653753899 1.0655904867 -0.1600970263 H 0.3325750000 0 C0_0 C 0.5362223504 1.3257230445 -0.1630027397 C2 0.5043514000 1 H1_0 H 0.5099751844 0.7975493261 0.1691352241 H 0.0677642000 0 H2_0 H 0.4998023420 1.1766405795 0.1360869555 H 0.0677642000 0 H3_0 H 0.5171361745 1.2035757012 0.2013183373 H 0.0677642000 0 H8_0 H 0.5090154753 1.3173221005 -0.0276428446 H 0.1201610000 0 C3_0 C 0.5933624674 0.7956097848 -0.1459924591 C3 -0.3694294000 2 C7_0 C 0.5833637828 0.7593300234 0.0082170855 C3 -0.1393062000 2 N2_0 N 0.5368755817 1.4323505074 -0.2344197256 N -0.4826460000 1 N1_0 N 0.5920634805 0.8961926729 -0.2346356545 N 0.6580224000 2 C4_0 C 0.6086228642 0.6360487947 -0.1290990308 C3 -0.0094750000 2 C6_0 C 0.5985016873 0.6029563259 0.0233016612 C3 -0.1201610000 2 H7_0 H 0.5741274042 0.8130533175 0.0640852051 H 0.1201610000 0 O0_0 O 0.5789371843 1.0549651387 -0.2532998618 O1 -0.3770620000 2 O1_0 O 0.6040151169 0.8288578459 -0.2917799275 O1 -0.3770620000 2 C5_0 C 0.6112211935 0.5367928453 -0.0455894299 C3 -0.1201610000 2 H4_0 H 0.6182868702 0.5955580677 -0.1838710431 H 0.1201610000 0 H6_0 H 0.6004092584 0.5317540010 0.0899509456 H 0.1201610000 0 H5_0 H 0.6230187262 0.4092758641 -0.0339945432 H 0.1201610000 0 H4_1 H 0.6329059224 0.9723439270 0.0687929035 H 0.1201610000 0 C4_1 C 0.6429235948 0.8432772210 0.0993155258 C3 -0.0094750000 2 C3_1 C 0.6574766918 0.7349246543 0.0457511443 C3 -0.3694294000 2 C5_1 C 0.6415691126 0.7913550407 0.1883333938 C3 -0.1201610000 2 N1_1 N 0.6582356174 0.8212722869 -0.0451205033 N 0.6580224000 2 C2_1 C 0.6710600690 0.5593369349 0.0822127118 C3 0.4659746000 2 C6_1 C 0.6550006532 0.6319197310 0.2253732852 C3 -0.1201610000 2 H5_1 H 0.6302792675 0.8808505064 0.2285984824 H 0.1201610000 0 O0_1 O 0.6706998083 0.7176907693 -0.0972926948 O1 -0.3770620000 2 O1_1 O 0.6466730838 0.9993993478 -0.0713126163 O1 -0.3770620000 2 N0_1 N 0.6848910698 0.4442236380 0.0286096658 N -0.5066723000 2 C7_1 C 0.6693112981 0.5177687286 0.1737799423 C3 -0.1393062000 2 H6_1 H 0.6544089883 0.5974126235 0.2957454323 H 0.1201610000 0 C8_1 C 0.6998955507 0.2962796351 0.0462571436 C3 0.4517458000 2 H0_1 H 0.6838506445 0.5070791947 -0.0360621376 H 0.3325750000 0 H7_1 H 0.6792617114 0.3933145551 0.2058299139 H 0.1201610000 0 S0_1 S 0.7051996941 0.1597774544 0.1463234091 S2 -0.0456008000 3 C9_1 C 0.7135728283 0.2424322770 -0.0183693272 C3 -0.4854364000 2 C11_1 C 0.7256674548 0.0431484941 0.1040705785 C3 0.0995224000 2 C0_1 C 0.7131684497 0.3435044061 -0.1057259103 C2 0.5043514000 1 C10_1 C 0.7280659349 0.0987712607 0.0159206705 C3 -0.1193350000 2 C1_1 C 0.7380487993 -0.0858704332 0.1628241731 C4 -0.1639421000 3 N2_1 N 0.7128046195 0.4348893758 -0.1779141498 N -0.4826460000 1 H8_1 H 0.7399592404 0.0447425033 -0.0240593248 H 0.1201610000 0 H1_1 H 0.7502961323 -0.1401337792 0.1247613397 H 0.0677642000 0 H2_1 H 0.7402526592 0.1049447232 0.2130512796 H 0.0677642000 0 H3_1 H 0.7334108739 -0.3191632668 0.1976803651 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_589 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 38.3154504409 _cell_length_b 3.9782872017 _cell_length_c 15.4194249135 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.3557740149 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9082548685 0.8174712900 -0.1783510022 S2 -0.0456008000 3 C8_0 C -0.8987073225 0.7024023934 -0.2857408794 C3 0.4517458000 2 C11_0 C -0.9508763675 0.6658587913 -0.1766043468 C3 0.0995224000 2 N0_0 N -0.8682702848 0.7581045282 -0.3367712269 N -0.5066723000 2 C9_0 C -0.9277756970 0.5453414134 -0.3182488521 C3 -0.4854364000 2 C1_0 C -0.9750420763 0.6899560878 -0.0960979601 C4 -0.1639421000 3 C10_0 C -0.9571575447 0.5289132786 -0.2552747930 C3 -0.1193350000 2 C2_0 C -0.8373650366 0.9066749336 -0.3197412811 C3 0.4659746000 2 H0_0 H -0.8682401128 0.6921285027 -0.4019046004 H 0.3325750000 0 C0_0 C -0.9267735401 0.4155977524 -0.4033757247 C2 0.5043514000 1 H1_0 H -0.9999391032 0.5661243338 -0.1068037394 H 0.0677642000 0 H2_0 H -0.9805482440 0.9522648109 -0.0773082436 H 0.0677642000 0 H3_0 H -0.9636808379 0.5673079935 -0.0410887617 H 0.0677642000 0 H8_0 H -0.9819784923 0.4139594974 -0.2680454357 H 0.1201610000 0 C3_0 C -0.8109194013 0.9672825030 -0.3892724647 C3 -0.3694294000 2 C7_0 C -0.8296040406 1.0071916309 -0.2355397519 C3 -0.1393062000 2 N2_0 N -0.9249481571 0.3055873497 -0.4741167236 N -0.4826460000 1 N1_0 N -0.8146947312 0.8665145584 -0.4774715091 N 0.6580224000 2 C4_0 C -0.7792512131 1.1252154588 -0.3733098108 C3 -0.0094750000 2 C6_0 C -0.7982091487 1.1613642884 -0.2212593500 C3 -0.1201610000 2 H7_0 H -0.8479615651 0.9566142608 -0.1795258744 H 0.1201610000 0 O0_0 O -0.8415482918 0.7021706601 -0.4951274402 O1 -0.3770620000 2 O1_0 O -0.7911326955 0.9389269884 -0.5349624383 O1 -0.3770620000 2 C5_0 C -0.7727163363 1.2227976161 -0.2902399040 C3 -0.1201610000 2 H4_0 H -0.7600929493 1.1629855275 -0.4284419616 H 0.1201610000 0 H6_0 H -0.7935964261 1.2344731865 -0.1551082122 H 0.1201610000 0 H5_0 H -0.7479684083 1.3426078303 -0.2784656632 H 0.1201610000 0 H2_1 H -0.7406288795 1.0925264832 -0.0700029804 H 0.0677642000 0 C1_1 C -0.7214518111 0.9455894397 -0.1108221845 C4 -0.1639421000 3 C11_1 C -0.6957501247 0.7865288748 -0.0559459217 C3 0.0995224000 2 H1_1 H -0.7360220494 0.7551702112 -0.1449969397 H 0.0677642000 0 H3_1 H -0.7082930542 1.1105718974 -0.1602984534 H 0.0677642000 0 S0_1 S -0.6573400582 0.6137657284 -0.1043945637 S2 -0.0456008000 3 C10_1 C -0.6977486552 0.7425698714 0.0323386731 C3 -0.1193350000 2 C8_1 C -0.6440442930 0.4719291077 -0.0065838891 C3 0.4517458000 2 C9_1 C -0.6685759275 0.5649685551 0.0619227240 C3 -0.4854364000 2 H8_1 H -0.7193864340 0.8334816424 0.0761055768 H 0.1201610000 0 N0_1 N -0.6143691385 0.2923021516 0.0062608489 N -0.5066723000 2 C0_1 C -0.6651403612 0.4754062428 0.1490442896 C2 0.5043514000 1 C2_1 C -0.5883041683 0.1646227378 -0.0508107308 C3 0.4659746000 2 H0_1 H -0.6107538832 0.2223030144 0.0697603551 H 0.3325750000 0 N2_1 N -0.6622915045 0.3937058976 0.2211338960 N -0.4826460000 1 C3_1 C -0.5605349753 -0.0303852596 -0.0187040339 C3 -0.3694294000 2 C7_1 C -0.5870748997 0.2121606435 -0.1416889098 C3 -0.1393062000 2 N1_1 N -0.5603368787 -0.1271080630 0.0709499565 N 0.6580224000 2 C4_1 C -0.5327579098 -0.1498349887 -0.0755032803 C3 -0.0094750000 2 C6_1 C -0.5597470336 0.0876913089 -0.1966956173 C3 -0.1201610000 2 H7_1 H -0.6078192000 0.3480945068 -0.1706355192 H 0.1201610000 0 O0_1 O -0.5372195698 -0.3227148010 0.0931657443 O1 -0.3770620000 2 O1_1 O -0.5839435675 -0.0164592333 0.1260336271 O1 -0.3770620000 2 C5_1 C -0.5320435134 -0.0894320307 -0.1637817182 C3 -0.1201610000 2 H4_1 H -0.5123144667 -0.2962078772 -0.0483813390 H 0.1201610000 0 H6_1 H -0.5601669550 0.1282683668 -0.2664498359 H 0.1201610000 0 H5_1 H -0.5105459798 -0.1851902348 -0.2072781368 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_590 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.9337455481 _cell_length_b 8.3182123999 _cell_length_c 9.0732159557 _cell_angle_alpha 113.0843837888 _cell_angle_beta 95.0935586066 _cell_angle_gamma 79.1771783865 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4248942567 0.2588021165 0.8906524765 S2 -0.0456008000 3 C8_0 C 0.3935471863 0.0428606588 0.8297190006 C3 0.4517458000 2 C11_0 C 0.2553981194 0.3467819738 0.9957837905 C3 0.0995224000 2 N0_0 N 0.4887915637 -0.1083263701 0.7413124865 N -0.5066723000 2 C9_0 C 0.2552882110 0.0414425412 0.8912602145 C3 -0.4854364000 2 C1_0 C 0.2087678997 0.5421233517 1.0766044986 C4 -0.1639421000 3 C10_0 C 0.1794392596 0.2148510753 0.9862776857 C3 -0.1193350000 2 C2_0 C 0.6124346684 -0.1349186703 0.6501145845 C3 0.4659746000 2 H0_0 H 0.4660194888 -0.2274454240 0.7380182447 H 0.3325750000 0 C0_0 C 0.1949143809 -0.1143380758 0.8564142278 C2 0.5043514000 1 H1_0 H 0.1963750459 0.6076077872 0.9908333474 H 0.0677642000 0 H2_0 H 0.2915767997 0.6015727587 1.1697468980 H 0.0677642000 0 H3_0 H 0.0986690624 0.5697804937 1.1339726351 H 0.0677642000 0 H8_0 H 0.0712906855 0.2389663501 1.0443706786 H 0.1201610000 0 C3_0 C 0.6991055412 -0.3091595955 0.5764932524 C3 -0.3694294000 2 C7_0 C 0.6600838989 0.0026263992 0.6213335763 C3 -0.1393062000 2 N2_0 N 0.1424259263 -0.2428399380 0.8260707381 N -0.4826460000 1 N1_0 N 0.6642705988 -0.4605333484 0.5970341709 N 0.6580224000 2 C4_0 C 0.8235152907 -0.3397457829 0.4790312017 C3 -0.0094750000 2 C6_0 C 0.7839501878 -0.0299247607 0.5260131355 C3 -0.1201610000 2 H7_0 H 0.5957837792 0.1364193035 0.6697295878 H 0.1201610000 0 O0_0 O 0.5451540540 -0.4447144847 0.6715691154 O1 -0.3770620000 2 O1_0 O 0.7513805619 -0.6050577904 0.5416716779 O1 -0.3770620000 2 C5_0 C 0.8666747570 -0.2015769771 0.4540064664 C3 -0.1201610000 2 H4_0 H 0.8818876447 -0.4754288883 0.4218248944 H 0.1201610000 0 H6_0 H 0.8136439866 0.0808118481 0.5055547240 H 0.1201610000 0 H5_0 H 0.9628169620 -0.2268402247 0.3777663728 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_591 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.1040948414 _cell_length_b 4.1391332244 _cell_length_c 36.5249995483 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.8450379183 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.1264673005 1.6978867393 -0.7961573165 S2 -0.0456008000 3 C8_0 C 1.0948679459 1.7734690908 -0.7431769909 C3 0.4517458000 2 C11_0 C 1.0925568138 1.9007425376 -0.8095903052 C3 0.0995224000 2 N0_0 N 1.1014504243 1.6740737148 -0.7110911304 N -0.5066723000 2 C9_0 C 1.0593348563 1.9562702042 -0.7365758515 C3 -0.4854364000 2 C1_0 C 1.1023275443 1.9272355019 -0.8541011582 C4 -0.1639421000 3 C10_0 C 1.0587343093 2.0248522577 -0.7746321148 C3 -0.1193350000 2 C2_0 C 1.1326281132 1.4916391106 -0.7101094472 C3 0.4659746000 2 H0_0 H 1.0785699178 1.7388324419 -0.6809083628 H 0.3325750000 0 C0_0 C 1.0283979239 2.0632174157 -0.6965796781 C2 0.5043514000 1 H1_0 H 1.0753777493 2.0404464891 -0.8551739065 H 0.0677642000 0 H2_0 H 1.1077694661 1.6898824197 -0.8693559492 H 0.0677642000 0 H3_0 H 1.1305773144 2.0753895299 -0.8732119113 H 0.0677642000 0 H8_0 H 1.0342647938 2.1679716142 -0.7761295547 H 0.1201610000 0 C3_0 C 1.1303131501 1.4174297121 -0.6706601562 C3 -0.3694294000 2 C7_0 C 1.1679117446 1.3681457494 -0.7463824594 C3 -0.1393062000 2 N2_0 N 1.0030050739 2.1559602282 -0.6633894761 N -0.4826460000 1 N1_0 N 1.0968210508 1.5342513630 -0.6313437791 N 0.6580224000 2 C4_0 C 1.1616913703 1.2295620048 -0.6688435944 C3 -0.0094750000 2 C6_0 C 1.1985656712 1.1832311168 -0.7438234305 C3 -0.1201610000 2 H7_0 H 1.1717879163 1.4178385170 -0.7772703580 H 0.1201610000 0 O0_0 O 1.0968523891 1.4653831357 -0.5982104379 O1 -0.3770620000 2 O1_0 O 1.0677916498 1.7079982211 -0.6311498501 O1 -0.3770620000 2 C5_0 C 1.1958039328 1.1129599599 -0.7049838243 C3 -0.1201610000 2 H4_0 H 1.1584552591 1.1748408999 -0.6383550777 H 0.1201610000 0 H6_0 H 1.2249099851 1.0918114947 -0.7728282223 H 0.1201610000 0 H5_0 H 1.2196484779 0.9671952937 -0.7026422121 H 0.1201610000 0 H4_1 H 1.2053914392 2.0349336880 -0.8667376640 H 0.1201610000 0 C4_1 C 1.2297237586 1.9202145441 -0.8950715057 C3 -0.0094750000 2 C3_1 C 1.2722218592 1.9678945373 -0.9050293577 C3 -0.3694294000 2 C5_1 C 1.2198545343 1.7379380544 -0.9207282457 C3 -0.1201610000 2 N1_1 N 1.2793263479 2.1666845523 -0.8770622963 N 0.6580224000 2 C2_1 C 1.3062840671 1.8282364463 -0.9420131255 C3 0.4659746000 2 C6_1 C 1.2529694532 1.5956780923 -0.9568073707 C3 -0.1201610000 2 H5_1 H 1.1871956827 1.7023155186 -0.9136616307 H 0.1201610000 0 O0_1 O 1.2484323008 2.2846838853 -0.8454285071 O1 -0.3770620000 2 O1_1 O 1.3170557912 2.2225324748 -0.8851455000 O1 -0.3770620000 2 N0_1 N 1.3478962212 1.8709722593 -0.9523054081 N -0.5066723000 2 C7_1 C 1.2948831160 1.6383301448 -0.9671765236 C3 -0.1393062000 2 H6_1 H 1.2453227173 1.4460451010 -0.9767572404 H 0.1201610000 0 C8_1 C 1.3833010882 1.7569299600 -0.9878513301 C3 0.4517458000 2 H0_1 H 1.3519324047 1.9896439772 -0.9297718637 H 0.3325750000 0 H7_1 H 1.3196331127 1.5203313046 -0.9949487019 H 0.1201610000 0 S0_1 S 1.4219689934 1.5451555588 -0.9832238856 S2 -0.0456008000 3 C9_1 C 1.3948038016 1.7939615050 -1.0300959191 C3 -0.4854364000 2 C11_1 C 1.4534279489 1.5033561604 -1.0369574676 C3 0.0995224000 2 C0_1 C 1.3705165663 1.9727627398 -1.0437447421 C2 0.5043514000 1 C10_1 C 1.4346344191 1.6457929764 -1.0576720757 C3 -0.1193350000 2 C1_1 C 1.4954073996 1.3377239511 -1.0550334064 C4 -0.1639421000 3 N2_1 N 1.3501928669 2.1232331057 -1.0546756016 N -0.4826460000 1 H8_1 H 1.4490704896 1.6479326203 -1.0916886783 H 0.1201610000 0 H1_1 H 1.4950579511 1.1346490736 -1.0355487512 H 0.0677642000 0 H2_1 H 1.5206334771 1.5053797689 -1.0587538685 H 0.0677642000 0 H3_1 H 1.5040154614 1.2438720231 -1.0862553383 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_592 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2342506267 _cell_length_b 3.9646499415 _cell_length_c 82.8319025093 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.3528765901 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2992182101 0.5155344476 0.4554983963 S2 -0.0456008000 3 C8_0 C -1.5128384905 0.3605652290 0.4506303558 C3 0.4517458000 2 C11_0 C -1.3312321153 0.3979228363 0.4756746733 C3 0.0995224000 2 N0_0 N -1.5921612769 0.3717694615 0.4359322405 N -0.5066723000 2 C9_0 C -1.6037212263 0.2152756920 0.4642668441 C3 -0.4854364000 2 C1_0 C -1.1872368873 0.4662131969 0.4875560891 C4 -0.1639421000 3 C10_0 C -1.4985368490 0.2419180982 0.4783517856 C3 -0.1193350000 2 C2_0 C -1.5341797841 0.5027070894 0.4212788722 C3 0.4659746000 2 H0_0 H -1.7236105022 0.2678011815 0.4354176160 H 0.3325750000 0 C0_0 C -1.7764188959 0.0538162449 0.4636582181 C2 0.5043514000 1 H1_0 H -1.0556781487 0.3440794526 0.4839158265 H 0.0677642000 0 H2_0 H -1.2340508863 0.3699508973 0.4994844413 H 0.0677642000 0 H3_0 H -1.1586298320 0.7371339545 0.4886359241 H 0.0677642000 0 H8_0 H -1.5473520506 0.1472885026 0.4901041197 H 0.1201610000 0 C3_0 C -1.6539397632 0.4874622155 0.4079520450 C3 -0.3694294000 2 C7_0 C -1.3599239907 0.6578118445 0.4183358598 C3 -0.1393062000 2 N2_0 N -1.9185902548 -0.0855089661 0.4628603209 N -0.4826460000 1 N1_0 N -1.8351178707 0.3398994736 0.4092424650 N 0.6580224000 2 C4_0 C -1.5963318416 0.6152077685 0.3927068494 C3 -0.0094750000 2 C6_0 C -1.3066327896 0.7851992039 0.4032669511 C3 -0.1201610000 2 H7_0 H -1.2634114510 0.6777011924 0.4279734593 H 0.1201610000 0 O0_0 O -1.9349966470 0.3503858921 0.3973891504 O1 -0.3770620000 2 O1_0 O -1.8907042344 0.1990525553 0.4223341245 O1 -0.3770620000 2 C5_0 C -1.4241815190 0.7619003269 0.3902707602 C3 -0.1201610000 2 H4_0 H -1.6915077646 0.5938760579 0.3829791023 H 0.1201610000 0 H6_0 H -1.1718513753 0.9063494679 0.4016353217 H 0.1201610000 0 H5_0 H -1.3809216094 0.8593145798 0.3783939726 H 0.1201610000 0 H3_1 H -0.9493472578 0.0678158063 0.3731065971 H 0.0677642000 0 C1_1 C -0.9076699944 -0.0371369160 0.3612410730 C4 -0.1639421000 3 C11_1 C -1.0504009751 0.0436499808 0.3494283683 C3 0.0995224000 2 H1_1 H -0.7718602121 0.0659772896 0.3573816722 H 0.0677642000 0 H2_1 H -0.8910273334 -0.3112214691 0.3624788913 H 0.0677642000 0 S0_1 S -1.0226225558 -0.0809566606 0.3293394511 S2 -0.0456008000 3 C10_1 C -1.2151634965 0.2084217728 0.3521794875 C3 -0.1193350000 2 C8_1 C -1.2357457016 0.0781532335 0.3246058143 C3 0.4517458000 2 C9_1 C -1.3228779466 0.2316781137 0.3382128639 C3 -0.4854364000 2 H8_1 H -1.2584658882 0.3163743736 0.3638314506 H 0.1201610000 0 N0_1 N -1.3179481661 0.0602811283 0.3100490960 N -0.5066723000 2 C0_1 C -1.4954472440 0.3937094766 0.3376297940 C2 0.5043514000 1 C2_1 C -1.2613985403 -0.0760155876 0.2954418741 C3 0.4659746000 2 H0_1 H -1.4502109745 0.1609192728 0.3096246441 H 0.3325750000 0 N2_1 N -1.6381429172 0.5309038107 0.3367538565 N -0.4826460000 1 C3_1 C -1.3817667189 -0.0639399303 0.2821429968 C3 -0.3694294000 2 C7_1 C -1.0872131965 -0.2314736902 0.2925124557 C3 -0.1393062000 2 N1_1 N -1.5593438388 0.0971757425 0.2832017385 N 0.6580224000 2 C4_1 C -1.3270767616 -0.2047697950 0.2670998779 C3 -0.0094750000 2 C6_1 C -1.0363279455 -0.3698856899 0.2776117143 C3 -0.1201610000 2 H7_1 H -0.9889290543 -0.2439606900 0.3020355152 H 0.1201610000 0 O0_1 O -1.6533367788 0.1100954034 0.2709618656 O1 -0.3770620000 2 O1_1 O -1.6176310124 0.2278488521 0.2964533663 O1 -0.3770620000 2 C5_1 C -1.1565897337 -0.3581737980 0.2647772627 C3 -0.1201610000 2 H4_1 H -1.4222949112 -0.1901133363 0.2573530861 H 0.1201610000 0 H6_1 H -0.9014684040 -0.4913038467 0.2760063196 H 0.1201610000 0 H5_1 H -1.1173184796 -0.4687587903 0.2530888541 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_593 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 27.9840215124 _cell_length_b 24.5222853801 _cell_length_c 7.0404288354 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4044333249 -0.2947155154 -0.2775188683 S2 -0.0456008000 3 C8_0 C -0.4534000533 -0.2555633980 -0.2167136639 C3 0.4517458000 2 C11_0 C -0.3659221290 -0.2390412129 -0.2766836030 C3 0.0995224000 2 N0_0 N -0.4998112734 -0.2732492142 -0.2023125882 N -0.5066723000 2 C9_0 C -0.4399019653 -0.2007522098 -0.1978073499 C3 -0.4854364000 2 C1_0 C -0.3142015182 -0.2468349509 -0.3191547990 C4 -0.1639421000 3 C10_0 C -0.3901087470 -0.1921830347 -0.2330345335 C3 -0.1193350000 2 C2_0 C -0.5176937636 -0.3244548168 -0.1684040982 C3 0.4659746000 2 H0_0 H -0.5267495429 -0.2448129458 -0.2205336841 H 0.3325750000 0 C0_0 C -0.4734932773 -0.1602140353 -0.1492358257 C2 0.5043514000 1 H1_0 H -0.2968706042 -0.2730612774 -0.2127672364 H 0.0677642000 0 H2_0 H -0.2961383042 -0.2071260219 -0.3207676119 H 0.0677642000 0 H3_0 H -0.3088486635 -0.2663248587 -0.4582255182 H 0.0677642000 0 H8_0 H -0.3729026109 -0.1524620246 -0.2253236053 H 0.1201610000 0 C3_0 C -0.5679279591 -0.3349140942 -0.1829043872 C3 -0.3694294000 2 C7_0 C -0.4883141845 -0.3686903595 -0.1159991296 C3 -0.1393062000 2 N2_0 N -0.5027862279 -0.1282330922 -0.1077223812 N -0.4826460000 1 N1_0 N -0.6015494967 -0.2934838668 -0.2342619011 N 0.6580224000 2 C4_0 C -0.5864316709 -0.3871052544 -0.1450845546 C3 -0.0094750000 2 C6_0 C -0.5071998908 -0.4197508603 -0.0809463175 C3 -0.1201610000 2 H7_0 H -0.4501319623 -0.3626286482 -0.0974098353 H 0.1201610000 0 O0_0 O -0.5874791396 -0.2445500564 -0.2522991624 O1 -0.3770620000 2 O1_0 O -0.6441423350 -0.3062108574 -0.2609442833 O1 -0.3770620000 2 C5_0 C -0.5565297812 -0.4295751888 -0.0955930982 C3 -0.1201610000 2 H4_0 H -0.6248681479 -0.3929944513 -0.1531368126 H 0.1201610000 0 H6_0 H -0.4828320077 -0.4520894602 -0.0378671496 H 0.1201610000 0 H5_0 H -0.5716684492 -0.4696566981 -0.0669477200 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_594 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.6396036221 _cell_length_b 3.8624082993 _cell_length_c 40.1253937135 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2924123531 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6671356366 1.3253319212 -0.1712678544 S2 -0.0456008000 3 C8_0 C 0.7198677488 1.4521024114 -0.1630542039 C3 0.4517458000 2 C11_0 C 0.6705949232 1.4597079567 -0.2125107700 C3 0.0995224000 2 N0_0 N 0.7418756317 1.4164656807 -0.1336837187 N -0.5066723000 2 C9_0 C 0.7391881365 1.6009354384 -0.1915813226 C3 -0.4854364000 2 C1_0 C 0.6327999965 1.4111387953 -0.2350361216 C4 -0.1639421000 3 C10_0 C 0.7106510021 1.6012848715 -0.2194660830 C3 -0.1193350000 2 C2_0 C 0.7295474687 1.2865946682 -0.1033049099 C3 0.4659746000 2 H0_0 H 0.7740686533 1.5001100219 -0.1335836494 H 0.3325750000 0 C0_0 C 0.7816323576 1.7404870439 -0.1911234967 C2 0.5043514000 1 H1_0 H 0.6037163544 1.5487739480 -0.2256925401 H 0.0677642000 0 H2_0 H 0.6241588945 1.1360645333 -0.2370279886 H 0.0677642000 0 H3_0 H 0.6413086807 1.5048766353 -0.2600737844 H 0.0677642000 0 H8_0 H 0.7196105405 1.7060773547 -0.2437701317 H 0.1201610000 0 C3_0 C 0.7597986779 1.2869787488 -0.0762902119 C3 -0.3694294000 2 C7_0 C 0.6875001780 1.1513140084 -0.0963791320 C3 -0.1393062000 2 N2_0 N 0.8167161053 1.8596390601 -0.1893977799 N -0.4826460000 1 N1_0 N 0.8023058057 1.4412381309 -0.0788541413 N 0.6580224000 2 C4_0 C 0.7480723885 1.1470500157 -0.0451079212 C3 -0.0094750000 2 C6_0 C 0.6764352172 1.0188855815 -0.0653707056 C3 -0.1201610000 2 H7_0 H 0.6626637941 1.1515917972 -0.1154946727 H 0.1201610000 0 O0_0 O 0.8158366579 1.5555644307 -0.1067055557 O1 -0.3770620000 2 O1_0 O 0.8249336987 1.4649425694 -0.0532751607 O1 -0.3770620000 2 C5_0 C 0.7069283870 1.0122674577 -0.0394893657 C3 -0.1201610000 2 H4_0 H 0.7725782969 1.1503759841 -0.0257419487 H 0.1201610000 0 H6_0 H 0.6432750502 0.9237740125 -0.0614464626 H 0.1201610000 0 H5_0 H 0.6982141506 0.9051828326 -0.0151999998 H 0.1201610000 0 O1_1 O 0.5733889415 0.9414937088 -0.1853401233 O1 -0.3770620000 2 N1_1 N 0.5498370307 0.7977802787 -0.1638077358 N 0.6580224000 2 O0_1 O 0.5659094815 0.6482979672 -0.1387824201 O1 -0.3770620000 2 C3_1 C 0.5033253383 0.8030738907 -0.1677177927 C3 -0.3694294000 2 C2_1 C 0.4736667721 0.6831469608 -0.1423290991 C3 0.4659746000 2 C4_1 C 0.4876991352 0.9384747895 -0.1978307019 C3 -0.0094750000 2 N0_1 N 0.4891363187 0.5549669204 -0.1128947790 N -0.5066723000 2 C7_1 C 0.4286482362 0.7046390674 -0.1493663919 C3 -0.1393062000 2 C5_1 C 0.4434768825 0.9577582590 -0.2036581744 C3 -0.1201610000 2 H4_1 H 0.5117473797 1.0275149457 -0.2160640168 H 0.1201610000 0 C8_1 C 0.4680402788 0.4892122318 -0.0831504895 C3 0.4517458000 2 H0_1 H 0.5228838674 0.5390843568 -0.1130913913 H 0.3325750000 0 C6_1 C 0.4139212251 0.8387503401 -0.1791630144 C3 -0.1201610000 2 H7_1 H 0.4047902498 0.6035967926 -0.1315727077 H 0.1201610000 0 H5_1 H 0.4317133540 1.0648128524 -0.2269699363 H 0.1201610000 0 S0_1 S 0.4157984093 0.6169071472 -0.0720565793 S2 -0.0456008000 3 C9_1 C 0.4885725226 0.3313310400 -0.0560439498 C3 -0.4854364000 2 H6_1 H 0.3788912721 0.8473958977 -0.1834554771 H 0.1201610000 0 C11_1 C 0.4212385021 0.4698495789 -0.0314077843 C3 0.0995224000 2 C0_1 C 0.5308507762 0.1888400836 -0.0581050603 C2 0.5043514000 1 C10_1 C 0.4614290082 0.3247580741 -0.0268432665 C3 -0.1193350000 2 C1_1 C 0.3849885264 0.5082362680 -0.0066124983 C4 -0.1639421000 3 N2_1 N 0.5655116162 0.0617036897 -0.0600369365 N -0.4826460000 1 H8_1 H 0.4713294267 0.2129441200 -0.0032605803 H 0.1201610000 0 H1_1 H 0.3785591541 0.7813377615 -0.0008726655 H 0.0677642000 0 H2_1 H 0.3940276888 0.3790872596 0.0166503125 H 0.0677642000 0 H3_1 H 0.3545953785 0.3959779476 -0.0160062329 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_595 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 4.0781315518 _cell_length_b 11.9947677682 _cell_length_c 47.3691217309 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6751280278 0.6754888620 0.4126674316 S2 -0.0456008000 3 C8_0 C 0.4699608169 0.5740458916 0.4316178299 C3 0.4517458000 2 C11_0 C 0.6496682480 0.7726309460 0.4397430402 C3 0.0995224000 2 N0_0 N 0.3895584856 0.4763742986 0.4179809828 N -0.5066723000 2 C9_0 C 0.3898658950 0.6140058617 0.4584796820 C3 -0.4854364000 2 C1_0 C 0.7745880996 0.8884558477 0.4360362527 C4 -0.1639421000 3 C10_0 C 0.4965005542 0.7267033823 0.4626906508 C3 -0.1193350000 2 C2_0 C 0.3467645497 0.3714290989 0.4290353966 C3 0.4659746000 2 H0_0 H 0.3169153802 0.4802129997 0.3971289792 H 0.3325750000 0 C0_0 C 0.2001968373 0.5563765199 0.4785944527 C2 0.5043514000 1 H1_0 H 0.6451389907 0.9314012562 0.4187808025 H 0.0677642000 0 H2_0 H 1.0369195027 0.8892687900 0.4308133839 H 0.0677642000 0 H3_0 H 0.7361266459 0.9353163882 0.4556446850 H 0.0677642000 0 H8_0 H 0.4492119870 0.7730773432 0.4820125974 H 0.1201610000 0 C3_0 C 0.1703714583 0.2881933146 0.4135964689 C3 -0.3694294000 2 C7_0 C 0.4796610673 0.3401735014 0.4553709704 C3 -0.1393062000 2 N2_0 N 0.0387697124 0.5113633212 0.4955806838 N -0.4826460000 1 N1_0 N 0.0238133460 0.3107053620 0.3866451030 N 0.6580224000 2 C4_0 C 0.1271379387 0.1805476157 0.4246768359 C3 -0.0094750000 2 C6_0 C 0.4366255350 0.2333380323 0.4657666356 C3 -0.1201610000 2 H7_0 H 0.6255564688 0.4002508671 0.4671831051 H 0.1201610000 0 O0_0 O 0.0925092701 0.4011095433 0.3739747800 O1 -0.3770620000 2 O1_0 O -0.1697488650 0.2418562488 0.3761902464 O1 -0.3770620000 2 C5_0 C 0.2579198218 0.1529129957 0.4506337800 C3 -0.1201610000 2 H4_0 H -0.0113402461 0.1209892898 0.4121538846 H 0.1201610000 0 H6_0 H 0.5482784612 0.2102414594 0.4858425707 H 0.1201610000 0 H5_0 H 0.2272719014 0.0697883072 0.4594194933 H 0.1201610000 0 H0_1 H 0.9425255095 0.7645508389 0.3532955547 H 0.3325750000 0 N0_1 N 0.8600104763 0.7711177639 0.3327756589 N -0.5066723000 2 C2_1 C 0.8862202685 0.8781090371 0.3227155891 C3 0.4659746000 2 C8_1 C 0.7767307578 0.6753130144 0.3183932912 C3 0.4517458000 2 C3_1 C 1.0582616696 0.9616226579 0.3384188561 C3 -0.3694294000 2 C7_1 C 0.7406759602 0.9111209163 0.2970240314 C3 -0.1393062000 2 S0_1 S 0.5760972586 0.5709256375 0.3365883191 S2 -0.0456008000 3 C9_1 C 0.8505867408 0.6400629871 0.2909609406 C3 -0.4854364000 2 N1_1 N 1.2148474050 0.9378819519 0.3648074148 N 0.6580224000 2 C4_1 C 1.0875882379 1.0709166115 0.3280852541 C3 -0.0094750000 2 C6_1 C 0.7714705916 1.0192745876 0.2872917197 C3 -0.1201610000 2 H7_1 H 0.5967698250 0.8510234315 0.2850602015 H 0.1201610000 0 C11_1 C 0.5936520905 0.4787794828 0.3083920769 C3 0.0995224000 2 C0_1 C 1.0336259426 0.7034640570 0.2714815468 C2 0.5043514000 1 C10_1 C 0.7425547312 0.5281991675 0.2856724820 C3 -0.1193350000 2 O0_1 O 1.1694499756 0.8436131997 0.3763823038 O1 -0.3770620000 2 O1_1 O 1.3947302750 1.0093960202 0.3758678951 O1 -0.3770620000 2 C5_1 C 0.9478263526 1.0998500565 0.3025846407 C3 -0.1201610000 2 H4_1 H 1.2237455708 1.1306238279 0.3407409112 H 0.1201610000 0 H6_1 H 0.6526127399 1.0426187717 0.2675506369 H 0.1201610000 0 C1_1 C 0.4641726244 0.3630422534 0.3110635890 C4 -0.1639421000 3 N2_1 N 1.1879882202 0.7560488400 0.2554292517 N -0.4826460000 1 H8_1 H 0.7854656167 0.4845498033 0.2658581232 H 0.1201610000 0 H5_1 H 0.9711495222 1.1841245371 0.2943743425 H 0.1201610000 0 H1_1 H 0.2053543207 0.3630214214 0.3174617912 H 0.0677642000 0 H2_1 H 0.5998553233 0.3157102448 0.3272063796 H 0.0677642000 0 H3_1 H 0.4877644743 0.3203481723 0.2906855966 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_596 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.8761804888 _cell_length_b 11.5050904566 _cell_length_c 12.5763557914 _cell_angle_alpha 99.7782551302 _cell_angle_beta 88.2698090841 _cell_angle_gamma 107.2096790783 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9949402752 0.2299407352 0.0849377915 S2 -0.0456008000 3 C8_0 C 0.8885225203 0.1770487867 -0.0351541653 C3 0.4517458000 2 C11_0 C 1.1049167581 0.3661040836 0.0438006625 C3 0.0995224000 2 N0_0 N 0.7692263004 0.0694171358 -0.0614170598 N -0.5066723000 2 C9_0 C 0.9386920194 0.2636381331 -0.1050217897 C3 -0.4854364000 2 C1_0 C 1.2282070413 0.4593632066 0.1163986861 C4 -0.1639421000 3 C10_0 C 1.0612522922 0.3704446466 -0.0583962972 C3 -0.1193350000 2 C2_0 C 0.7127122515 -0.0308242701 -0.0107101951 C3 0.4659746000 2 H0_0 H 0.7052009757 0.0584637016 -0.1320417110 H 0.3325750000 0 C0_0 C 0.8768037461 0.2454660334 -0.2102796921 C2 0.5043514000 1 H1_0 H 1.3171566846 0.4205411459 0.1425625080 H 0.0677642000 0 H2_0 H 1.1777169877 0.5000320990 0.1891477703 H 0.0677642000 0 H3_0 H 1.2892041081 0.5343642226 0.0729620916 H 0.0677642000 0 H8_0 H 1.1169408276 0.4468379905 -0.1005006273 H 0.1201610000 0 C3_0 C 0.5751739117 -0.1282825655 -0.0535220615 C3 -0.3694294000 2 C7_0 C 0.7835842823 -0.0448185517 0.0835810358 C3 -0.1393062000 2 N2_0 N 0.8275430310 0.2317536347 -0.2984595161 N -0.4826460000 1 N1_0 N 0.4910085712 -0.1252407809 -0.1480962008 N 0.6580224000 2 C4_0 C 0.5168332337 -0.2330078704 -0.0038083054 C3 -0.0094750000 2 C6_0 C 0.7235115611 -0.1484942300 0.1312526469 C3 -0.1201610000 2 H7_0 H 0.8892465061 0.0251125576 0.1190665808 H 0.1201610000 0 O0_0 O 0.5445758743 -0.0365154252 -0.2003642430 O1 -0.3770620000 2 O1_0 O 0.3672115317 -0.2087743646 -0.1777938048 O1 -0.3770620000 2 C5_0 C 0.5896800642 -0.2438212361 0.0879600613 C3 -0.1201610000 2 H4_0 H 0.4152339108 -0.3056413213 -0.0417463136 H 0.1201610000 0 H6_0 H 0.7834999600 -0.1561079642 0.2029738598 H 0.1201610000 0 H5_0 H 0.5471139090 -0.3263825693 0.1247779505 H 0.1201610000 0 H2_1 H 1.0329611500 0.2829579205 0.3149770207 H 0.0677642000 0 C1_1 C 0.9935377639 0.3321206063 0.3879176909 C4 -0.1639421000 3 C11_1 C 1.1274450871 0.4079173557 0.4622470118 C3 0.0995224000 2 H1_1 H 0.9263055986 0.3888385106 0.3615913176 H 0.0677642000 0 H3_1 H 0.9126895184 0.2636234010 0.4301524085 H 0.0677642000 0 S0_1 S 1.2608826182 0.5391717906 0.4265620619 S2 -0.0456008000 3 C10_1 C 1.1619064135 0.3931226847 0.5634074488 C3 -0.1193350000 2 C8_1 C 1.3624594501 0.5778037304 0.5489524163 C3 0.4517458000 2 C9_1 C 1.2952789898 0.4884134947 0.6139461513 C3 -0.4854364000 2 H8_1 H 1.0912448153 0.3185339100 0.6030149044 H 0.1201610000 0 N0_1 N 1.4917391857 0.6771494963 0.5797428911 N -0.5066723000 2 C0_1 C 1.3510661474 0.4948292200 0.7190010564 C2 0.5043514000 1 C2_1 C 1.5627315208 0.7782806944 0.5324765532 C3 0.4659746000 2 H0_1 H 1.5495144829 0.6798160889 0.6508007445 H 0.3325750000 0 N2_1 N 1.3961126257 0.4999550810 0.8068022550 N -0.4826460000 1 C3_1 C 1.7074323545 0.8659356990 0.5766816370 C3 -0.3694294000 2 C7_1 C 1.4992146417 0.8024142511 0.4399818490 C3 -0.1393062000 2 N1_1 N 1.7809872610 0.8565929422 0.6734467696 N 0.6580224000 2 C4_1 C 1.7844140176 0.9667277329 0.5257845219 C3 -0.0094750000 2 C6_1 C 1.5762794487 0.9026696656 0.3915244228 C3 -0.1201610000 2 H7_1 H 1.3842294767 0.7453012659 0.4069017798 H 0.1201610000 0 O0_1 O 1.7157688929 0.7679972078 0.7235052178 O1 -0.3770620000 2 O1_1 O 1.9080303173 0.9346155980 0.7070018891 O1 -0.3770620000 2 C5_1 C 1.7215379327 0.9843267404 0.4327851549 C3 -0.1201610000 2 H4_1 H 1.8928788353 1.0306915074 0.5633141913 H 0.1201610000 0 H6_1 H 1.5213636147 0.9192369625 0.3215082059 H 0.1201610000 0 H5_1 H 1.7821900705 1.0616139555 0.3928622153 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_597 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8990017583 _cell_length_b 15.7035875480 _cell_length_c 19.4404412059 _cell_angle_alpha 86.0378265535 _cell_angle_beta 86.3335434944 _cell_angle_gamma 94.6272194268 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5498695486 0.1506460909 0.6654152627 S2 -0.0456008000 3 C8_0 C 0.4078400218 0.0440521344 0.6843360316 C3 0.4517458000 2 C11_0 C 0.7280615373 0.1322808926 0.5839968295 C3 0.0995224000 2 N0_0 N 0.2214467463 0.0080555180 0.7427921700 N -0.5066723000 2 C9_0 C 0.4995488221 -0.0041301913 0.6288410804 C3 -0.4854364000 2 C1_0 C 0.8984530953 0.2043279981 0.5368846519 C4 -0.1639421000 3 C10_0 C 0.6814571557 0.0472840613 0.5726190981 C3 -0.1193350000 2 C2_0 C 0.1130396597 0.0416907972 0.8027780933 C3 0.4659746000 2 H0_0 H 0.1344638644 -0.0562415154 0.7428632892 H 0.3325750000 0 C0_0 C 0.4052430221 -0.0926327923 0.6291976342 C2 0.5043514000 1 H1_0 H 1.0635666231 0.2483840230 0.5645269859 H 0.0677642000 0 H2_0 H 0.7069434471 0.2417185361 0.5122258249 H 0.0677642000 0 H3_0 H 1.0564408526 0.1786271334 0.4957526585 H 0.0677642000 0 H8_0 H 0.7722591230 0.0212710422 0.5250507350 H 0.1201610000 0 C3_0 C -0.0978759466 -0.0113095226 0.8548458412 C3 -0.3694294000 2 C7_0 C 0.1991410716 0.1273517982 0.8174468601 C3 -0.1393062000 2 N2_0 N 0.3179584991 -0.1659102555 0.6304063649 N -0.4826460000 1 N1_0 N -0.2248154065 -0.0976449876 0.8450973614 N 0.6580224000 2 C4_0 C -0.1970862578 0.0206564752 0.9181334440 C3 -0.0094750000 2 C6_0 C 0.0952983390 0.1577730049 0.8799185140 C3 -0.1201610000 2 H7_0 H 0.3561503572 0.1710364779 0.7799975151 H 0.1201610000 0 O0_0 O -0.1233324502 -0.1325664295 0.7915839577 O1 -0.3770620000 2 O1_0 O -0.4368549619 -0.1367847150 0.8896365876 O1 -0.3770620000 2 C5_0 C -0.1010950974 0.1041520048 0.9312703232 C3 -0.1201610000 2 H4_0 H -0.3516741806 -0.0230722701 0.9558409675 H 0.1201610000 0 H6_0 H 0.1731201189 0.2242289810 0.8882829497 H 0.1201610000 0 H5_0 H -0.1798011336 0.1279137466 0.9806659991 H 0.1201610000 0 O0_1 O 0.4694528856 0.3477209903 0.6038665801 O1 -0.3770620000 2 N1_1 N 0.3726574085 0.3935138196 0.6501504960 N 0.6580224000 2 O1_1 O 0.1769936309 0.3626836547 0.7018947401 O1 -0.3770620000 2 C3_1 C 0.4849747241 0.4831045865 0.6439344916 C3 -0.3694294000 2 C2_1 C 0.4040125420 0.5398454233 0.6962923235 C3 0.4659746000 2 C4_1 C 0.6788098052 0.5138883625 0.5825226324 C3 -0.0094750000 2 N0_1 N 0.2114194445 0.5090406438 0.7555537674 N -0.5066723000 2 C7_1 C 0.5324543143 0.6265294313 0.6829998540 C3 -0.1393062000 2 C5_1 C 0.7982939716 0.5991434466 0.5713143225 C3 -0.1201610000 2 H4_1 H 0.7277413869 0.4680455824 0.5444152643 H 0.1201610000 0 C8_1 C 0.1174691825 0.5470391795 0.8145226752 C3 0.4517458000 2 H0_1 H 0.1383211023 0.4441070836 0.7547139026 H 0.3325750000 0 C6_1 C 0.7258293737 0.6552875889 0.6224878970 C3 -0.1201610000 2 H7_1 H 0.4751262172 0.6733350944 0.7198019793 H 0.1201610000 0 H5_1 H 0.9468154602 0.6224611665 0.5234616303 H 0.1201610000 0 S0_1 S 0.2240124811 0.6515910446 0.8333116208 S2 -0.0456008000 3 C9_1 C -0.0809051334 0.5022547249 0.8704756573 C3 -0.4854364000 2 H6_1 H 0.8212607128 0.7226292669 0.6154558314 H 0.1201610000 0 C11_1 C 0.0170190212 0.6358177237 0.9156115564 C3 0.0995224000 2 C0_1 C -0.2248408277 0.4171362010 0.8693757706 C2 0.5043514000 1 C10_1 C -0.1319851321 0.5538721099 0.9272654112 C3 -0.1193350000 2 C1_1 C 0.0108832088 0.7063614931 0.9629926822 C4 -0.1639421000 3 N2_1 N -0.3534067701 0.3471714690 0.8684192554 N -0.4826460000 1 H8_1 H -0.2758056442 0.5303810706 0.9754433213 H 0.1201610000 0 H1_1 H -0.1126944473 0.7612147151 0.9403655232 H 0.0677642000 0 H2_1 H -0.1351911070 0.6826353938 1.0116021259 H 0.0677642000 0 H3_1 H 0.2713524376 0.7298012803 0.9751452986 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_598 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 82.1171252083 _cell_length_b 3.8710223523 _cell_length_c 15.1577219134 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.5201280411 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0441973083 0.9403289943 -0.5491220304 S2 -0.0456008000 3 C8_0 C 0.0492611980 1.0561690363 -0.4371827296 C3 0.4517458000 2 C11_0 C 0.0237962786 1.0748345746 -0.5569846782 C3 0.0995224000 2 N0_0 N 0.0640724986 0.9889557174 -0.3811528717 N -0.5066723000 2 C9_0 C 0.0354895758 1.1970881421 -0.4076719956 C3 -0.4854364000 2 C1_0 C 0.0119115917 1.0537597788 -0.6437578314 C4 -0.1639421000 3 C10_0 C 0.0211159193 1.2040058423 -0.4768148198 C3 -0.1193350000 2 C2_0 C 0.0793231745 0.9212958428 -0.4024418291 C3 0.4659746000 2 H0_0 H 0.0639511015 0.9532737449 -0.3136654102 H 0.3325750000 0 C0_0 C 0.0360229797 1.3253899387 -0.3202512738 C2 0.5043514000 1 H1_0 H 0.0167272063 1.1929183181 -0.6967072642 H 0.0677642000 0 H2_0 H 0.0000274300 1.1682222108 -0.6359589098 H 0.0677642000 0 H3_0 H 0.0096768945 0.7858266208 -0.6666183037 H 0.0677642000 0 H8_0 H 0.0092554797 1.3060666197 -0.4668420831 H 0.1201610000 0 C3_0 C 0.0923028491 0.7717907388 -0.3376558644 C3 -0.3694294000 2 C7_0 C 0.0830183365 0.9972815737 -0.4877803144 C3 -0.1393062000 2 N2_0 N 0.0364622542 1.4386303824 -0.2481697901 N -0.4826460000 1 N1_0 N 0.0901681859 0.6863546668 -0.2482623429 N 0.6580224000 2 C4_0 C 0.1078582121 0.7005563455 -0.3596625920 C3 -0.0094750000 2 C6_0 C 0.0984984827 0.9300884460 -0.5076110769 C3 -0.1201610000 2 H7_0 H 0.0737957873 1.1225822139 -0.5383756175 H 0.1201610000 0 O0_0 O 0.1012179714 0.5185991193 -0.1986794411 O1 -0.3770620000 2 O1_0 O 0.0772142341 0.7846392753 -0.2214044216 O1 -0.3770620000 2 C5_0 C 0.1110280246 0.7796351228 -0.4436616319 C3 -0.1201610000 2 H4_0 H 0.1172304606 0.5830913812 -0.3085953287 H 0.1201610000 0 H6_0 H 0.1008339020 0.9991658482 -0.5737904614 H 0.1201610000 0 H5_0 H 0.1232356654 0.7312635682 -0.4594051990 H 0.1201610000 0 H2_1 H 0.1264238852 1.0890656104 -0.6688162165 H 0.0677642000 0 C1_1 C 0.1385126231 0.9791379713 -0.6743231376 C4 -0.1639421000 3 C11_1 C 0.1503274119 1.0388992670 -0.5887607444 C3 0.0995224000 2 H1_1 H 0.1368695591 0.7025931120 -0.6893247493 H 0.0677642000 0 H3_1 H 0.1429735017 1.0994977325 -0.7311100980 H 0.0677642000 0 S0_1 S 0.1709149123 0.9124237860 -0.5767885516 S2 -0.0456008000 3 C10_1 C 0.1472992772 1.1899774552 -0.5117887746 C3 -0.1193350000 2 C8_1 C 0.1755258785 1.0547833087 -0.4669653412 C3 0.4517458000 2 C9_1 C 0.1614759454 1.2037125128 -0.4416218785 C3 -0.4854364000 2 H8_1 H 0.1352423500 1.2915063377 -0.5051212226 H 0.1201610000 0 N0_1 N 0.1902745867 1.0205272280 -0.4083466758 N -0.5066723000 2 C0_1 C 0.1617312393 1.3530418950 -0.3566865572 C2 0.5043514000 1 C2_1 C 0.2050967442 0.8787628107 -0.4186738441 C3 0.4659746000 2 H0_1 H 0.1903927965 1.0917041306 -0.3422460487 H 0.3325750000 0 N2_1 N 0.1621964246 1.4819584078 -0.2862918926 N -0.4826460000 1 C3_1 C 0.2179455323 0.8254837115 -0.3419257740 C3 -0.3694294000 2 C7_1 C 0.2086236634 0.7789691471 -0.5028322919 C3 -0.1393062000 2 N1_1 N 0.2163684797 0.9295427498 -0.2530546180 N 0.6580224000 2 C4_1 C 0.2330212273 0.6704926598 -0.3512542896 C3 -0.0094750000 2 C6_1 C 0.2235763108 0.6276061364 -0.5104375201 C3 -0.1201610000 2 H7_1 H 0.1997738585 0.8293040969 -0.5641255525 H 0.1201610000 0 O0_1 O 0.2278704520 0.8652226592 -0.1891027656 O1 -0.3770620000 2 O1_1 O 0.2034623612 1.0888730705 -0.2410078539 O1 -0.3770620000 2 C5_1 C 0.2358764264 0.5695981729 -0.4343763448 C3 -0.1201610000 2 H4_1 H 0.2423782466 0.6338983380 -0.2913246189 H 0.1201610000 0 H6_1 H 0.2256888898 0.5562899602 -0.5769466343 H 0.1201610000 0 H5_1 H 0.2476457957 0.4510130315 -0.4400403297 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_599 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5295027463 _cell_length_b 8.5580267830 _cell_length_c 13.8964641536 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.9083096474 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4055411186 0.1888147561 0.1357590245 S2 -0.0456008000 3 C8_0 C -0.3645055765 0.3794900734 0.1821621031 C3 0.4517458000 2 C11_0 C -0.2392319610 0.1314782787 0.1958864030 C3 0.0995224000 2 N0_0 N -0.4519497720 0.5011339277 0.1592785447 N -0.5066723000 2 C9_0 C -0.2248725281 0.3950752405 0.2456367673 C3 -0.4854364000 2 C1_0 C -0.2033410123 -0.0319008966 0.1842333496 C4 -0.1639421000 3 C10_0 C -0.1560341338 0.2536506391 0.2509951429 C3 -0.1193350000 2 C2_0 C -0.5892112890 0.5068402213 0.1005455508 C3 0.4659746000 2 H0_0 H -0.4111625859 0.6112973316 0.1856422293 H 0.3325750000 0 C0_0 C -0.1586935036 0.5336716530 0.2998506679 C2 0.5043514000 1 H1_0 H -0.2691194808 -0.0778943398 0.1005563758 H 0.0677642000 0 H2_0 H -0.2092867907 -0.1114563960 0.2436069381 H 0.0677642000 0 H3_0 H -0.1001830531 -0.0336317200 0.1998706610 H 0.0677642000 0 H8_0 H -0.0475616958 0.2448406049 0.2929685371 H 0.1201610000 0 C3_0 C -0.6579502935 0.6543257946 0.0734834952 C3 -0.3694294000 2 C7_0 C -0.6700418655 0.3715063676 0.0639592756 C3 -0.1393062000 2 N2_0 N -0.1007248885 0.6466957216 0.3468930032 N -0.4826460000 1 N1_0 N -0.5892338183 0.8009584450 0.1090611354 N 0.6580224000 2 C4_0 C -0.7981319920 0.6614662734 0.0089023442 C3 -0.0094750000 2 C6_0 C -0.8081420120 0.3813140988 0.0013059363 C3 -0.1201610000 2 H7_0 H -0.6245547242 0.2564793890 0.0885780109 H 0.1201610000 0 O0_0 O -0.4628947423 0.8016662951 0.1703793868 O1 -0.3770620000 2 O1_0 O -0.6542674319 0.9250068781 0.0793061728 O1 -0.3770620000 2 C5_0 C -0.8731922983 0.5265139282 -0.0287529280 C3 -0.1201610000 2 H4_0 H -0.8461193384 0.7754325367 -0.0108786858 H 0.1201610000 0 H6_0 H -0.8659794444 0.2733427740 -0.0218341036 H 0.1201610000 0 H5_0 H -0.9814691746 0.5346838302 -0.0792541510 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_600 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.9097838249 _cell_length_b 3.8586386801 _cell_length_c 30.6675018685 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.8898665775 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8467957237 0.1089828374 0.0084806208 S2 -0.0456008000 3 C8_0 C -0.8295324382 -0.0376506814 -0.0518379971 C3 0.4517458000 2 C11_0 C -0.9297936893 -0.0136974938 0.0449379999 C3 0.0995224000 2 N0_0 N -0.7705821127 -0.0137311153 -0.1023568416 N -0.5066723000 2 C9_0 C -0.8866966943 -0.1846480783 -0.0431251517 C3 -0.4854364000 2 C1_0 C -0.9768033196 0.0593478386 0.1037741053 C4 -0.1639421000 3 C10_0 C -0.9430064806 -0.1672762540 0.0120205374 C3 -0.1193350000 2 C2_0 C -0.7097433305 0.1173818093 -0.1202606534 C3 0.4659746000 2 H0_0 H -0.7707289219 -0.1000870480 -0.1343607944 H 0.3325750000 0 C0_0 C -0.8870686229 -0.3394253005 -0.0845407015 C2 0.5043514000 1 H1_0 H -0.9587193359 -0.0452167592 0.1262279022 H 0.0677642000 0 H2_0 H -1.0252936778 -0.0547104912 0.1192093376 H 0.0677642000 0 H3_0 H -0.9839339847 0.3392030218 0.1114703953 H 0.0677642000 0 H8_0 H -0.9918450615 -0.2663686647 0.0268209948 H 0.1201610000 0 C3_0 C -0.6568742741 0.1243115218 -0.1770077901 C3 -0.3694294000 2 C7_0 C -0.6949628833 0.2489372810 -0.0853922444 C3 -0.1393062000 2 N2_0 N -0.8870203222 -0.4756290558 -0.1187084331 N -0.4826460000 1 N1_0 N -0.6634762460 -0.0181380025 -0.2168988917 N 0.6580224000 2 C4_0 C -0.5945144687 0.2647764646 -0.1961243663 C3 -0.0094750000 2 C6_0 C -0.6330241756 0.3832856971 -0.1050156807 C3 -0.1201610000 2 H7_0 H -0.7324285422 0.2426000332 -0.0419039909 H 0.1201610000 0 O0_0 O -0.7183028343 -0.1501397658 -0.2022402095 O1 -0.3770620000 2 O1_0 O -0.6145981943 -0.0132514914 -0.2653603394 O1 -0.3770620000 2 C5_0 C -0.5823093616 0.3943742056 -0.1608266420 C3 -0.1201610000 2 H4_0 H -0.5566282739 0.2668134244 -0.2395326913 H 0.1201610000 0 H6_0 H -0.6240778769 0.4767430575 -0.0762458740 H 0.1201610000 0 H5_0 H -0.5337648219 0.5014233942 -0.1760624256 H 0.1201610000 0 O1_1 O -0.8917739017 0.5290015253 0.1297649270 O1 -0.3770620000 2 N1_1 N -0.8412951520 0.6234393150 0.1261668865 N 0.6580224000 2 O0_1 O -0.7835418138 0.5724606906 0.0834394105 O1 -0.3770620000 2 C3_1 C -0.8489598302 0.7863534004 0.1715584067 C3 -0.3694294000 2 C2_1 C -0.7934438160 0.8778339545 0.1720812944 C3 0.4659746000 2 C4_1 C -0.9143407519 0.8421331008 0.2173351266 C3 -0.0094750000 2 N0_1 N -0.7299774445 0.8253749038 0.1271056778 N -0.5066723000 2 C7_1 C -0.8082124918 1.0163247617 0.2207320164 C3 -0.1393062000 2 C5_1 C -0.9267132032 0.9791930395 0.2639804635 C3 -0.1201610000 2 H4_1 H -0.9545918942 0.7711838072 0.2147637848 H 0.1201610000 0 C8_1 C -0.6692152958 0.8705625768 0.1174496922 C3 0.4517458000 2 H0_1 H -0.7298899425 0.7217031172 0.0958054238 H 0.3325750000 0 C6_1 C -0.8729879932 1.0636677933 0.2655700352 C3 -0.1201610000 2 H7_1 H -0.7682156687 1.0844231344 0.2238224848 H 0.1201610000 0 H5_1 H -0.9776641565 1.0157738072 0.2993757278 H 0.1201610000 0 S0_1 S -0.6525094425 1.0322340326 0.1607698818 S2 -0.0456008000 3 C9_1 C -0.6098403693 0.7757998137 0.0681445188 C3 -0.4854364000 2 H6_1 H -0.8815026027 1.1620494368 0.3024661660 H 0.1201610000 0 C11_1 C -0.5672884735 0.9753009315 0.1140421792 C3 0.0995224000 2 C0_1 C -0.6091620090 0.6288863612 0.0258230145 C2 0.5043514000 1 C10_1 C -0.5526707022 0.8361960839 0.0671513125 C3 -0.1193350000 2 C1_1 C -0.5204433133 1.0736525361 0.1271082210 C4 -0.1639421000 3 N2_1 N -0.6097954130 0.5034701686 -0.0086579975 N -0.4826460000 1 H8_1 H -0.5022975058 0.7742298564 0.0329946198 H 0.1201610000 0 H1_1 H -0.5183593213 1.3560827914 0.1301860905 H 0.0677642000 0 H2_1 H -0.4704489389 0.9823929990 0.0947635910 H 0.0677642000 0 H3_1 H -0.5355524106 0.9615438633 0.1657294139 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_601 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5789052732 _cell_length_b 21.4183719401 _cell_length_c 12.9998514867 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2958996238 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1961735840 0.3408202810 0.7871816720 S2 -0.0456008000 3 C8_0 C -0.0974739607 0.3625460827 0.6763169305 C3 0.4517458000 2 C11_0 C -0.2485747779 0.2687766538 0.7371847892 C3 0.0995224000 2 N0_0 N -0.0206729783 0.4176268217 0.6592375318 N -0.5066723000 2 C9_0 C -0.1042364157 0.3143260209 0.6031009657 C3 -0.4854364000 2 C1_0 C -0.3450212882 0.2253107395 0.8008065294 C4 -0.1639421000 3 C10_0 C -0.1909705747 0.2614967641 0.6392803592 C3 -0.1193350000 2 C2_0 C -0.0004340720 0.4696278686 0.7189875737 C3 0.4659746000 2 H0_0 H 0.0365018418 0.4224527228 0.5889096222 H 0.3325750000 0 C0_0 C -0.0295318607 0.3178416526 0.5060910970 C2 0.5043514000 1 H1_0 H -0.4550991104 0.2471755011 0.8255752109 H 0.0677642000 0 H2_0 H -0.2834365666 0.2098125959 0.8699756478 H 0.0677642000 0 H3_0 H -0.3746285184 0.1838705946 0.7556360515 H 0.0677642000 0 H8_0 H -0.2098028806 0.2198009453 0.5930617281 H 0.1201610000 0 C3_0 C 0.0927394126 0.5206830441 0.6813968852 C3 -0.3694294000 2 C7_0 C -0.0677023621 0.4767900785 0.8180782009 C3 -0.1393062000 2 N2_0 N 0.0343021042 0.3207225870 0.4259775405 N -0.4826460000 1 N1_0 N 0.1703411652 0.5195161075 0.5834970366 N 0.6580224000 2 C4_0 C 0.1126023416 0.5750316866 0.7406190722 C3 -0.0094750000 2 C6_0 C -0.0460489899 0.5305911375 0.8749468705 C3 -0.1201610000 2 H7_0 H -0.1406615933 0.4403208913 0.8512832366 H 0.1201610000 0 O0_0 O 0.1533420744 0.4722595834 0.5254401601 O1 -0.3770620000 2 O1_0 O 0.2538421298 0.5642343076 0.5562929941 O1 -0.3770620000 2 C5_0 C 0.0441168187 0.5803339228 0.8367301233 C3 -0.1201610000 2 H4_0 H 0.1812141678 0.6125236044 0.7067705562 H 0.1201610000 0 H6_0 H -0.1029235473 0.5346304982 0.9498916106 H 0.1201610000 0 H5_0 H 0.0562525200 0.6226412192 0.8823112729 H 0.1201610000 0 O0_1 O -0.3934619421 0.3859018221 1.0012176553 O1 -0.3770620000 2 N1_1 N -0.4050379926 0.4341930767 1.0543761313 N 0.6580224000 2 O1_1 O -0.3328343063 0.4837824042 1.0293618045 O1 -0.3770620000 2 C3_1 C -0.5002260141 0.4336441467 1.1456130035 C3 -0.3694294000 2 C2_1 C -0.5035017602 0.4843661208 1.2179472770 C3 0.4659746000 2 C4_1 C -0.5915807428 0.3799937654 1.1618102481 C3 -0.0094750000 2 N0_1 N -0.4199810359 0.5376256669 1.1979508345 N -0.5066723000 2 C7_1 C -0.5951792143 0.4756202046 1.3078259919 C3 -0.1393062000 2 C5_1 C -0.6830124402 0.3739992726 1.2493027534 C3 -0.1201610000 2 H4_1 H -0.5887057637 0.3442882197 1.1025178604 H 0.1201610000 0 C8_1 C -0.3958364423 0.5907226992 1.2542853662 C3 0.4517458000 2 H0_1 H -0.3631333385 0.5348529695 1.1272539761 H 0.3325750000 0 C6_1 C -0.6817720708 0.4218118443 1.3228992898 C3 -0.1201610000 2 H7_1 H -0.6022771384 0.5116814081 1.3666119134 H 0.1201610000 0 H5_1 H -0.7571675432 0.3334143114 1.2616664782 H 0.1201610000 0 S0_1 S -0.4655607163 0.6067129326 1.3767492024 S2 -0.0456008000 3 C9_1 C -0.3029755077 0.6404945723 1.2186642695 C3 -0.4854364000 2 H6_1 H -0.7527538554 0.4177555222 1.3924269481 H 0.1201610000 0 C11_1 C -0.3718252170 0.6785906532 1.3816486383 C3 0.0995224000 2 C0_1 C -0.2286204590 0.6407959584 1.1214623374 C2 0.5043514000 1 C10_1 C -0.2902189492 0.6896448122 1.2924399497 C3 -0.1193350000 2 C1_1 C -0.3900870284 0.7190874866 1.4742927183 C4 -0.1639421000 3 N2_1 N -0.1664357895 0.6411583384 1.0406890174 N -0.4826460000 1 H8_1 H -0.2204730413 0.7313253692 1.2787684156 H 0.1201610000 0 H1_1 H -0.3758292920 0.6924783110 1.5457640906 H 0.0677642000 0 H2_1 H -0.3010375493 0.7558450216 1.4733273111 H 0.0677642000 0 H3_1 H -0.5056723249 0.7413876417 1.4770491396 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_602 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 20.3458610850 _cell_length_b 30.1787118613 _cell_length_c 3.8644426077 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8512839450 0.9129870563 0.7281371047 S2 -0.0456008000 3 C8_0 C 0.8311458572 0.9669676476 0.8302946023 C3 0.4517458000 2 C11_0 C 0.9315632790 0.9189851704 0.8754567318 C3 0.0995224000 2 N0_0 N 0.7721992169 0.9880744685 0.7786686914 N -0.5066723000 2 C9_0 C 0.8852782356 0.9886201032 0.9802445678 C3 -0.4854364000 2 C1_0 C 0.9787046074 0.8813468749 0.8555639898 C4 -0.1639421000 3 C10_0 C 0.9418470765 0.9607704293 1.0022782262 C3 -0.1193350000 2 C2_0 C 0.7137854524 0.9742698754 0.6412594131 C3 0.4659746000 2 H0_0 H 0.7696170169 1.0209825692 0.8564584208 H 0.3325750000 0 C0_0 C 0.8811642613 1.0326386504 1.0994363247 C2 0.5043514000 1 H1_0 H 0.9874393744 0.8714161722 0.5861627164 H 0.0677642000 0 H2_0 H 0.9596173358 0.8522251314 0.9933240686 H 0.0677642000 0 H3_0 H 1.0259585714 0.8914268456 0.9667212923 H 0.0677642000 0 H8_0 H 0.9884405024 0.9714470492 1.1122345585 H 0.1201610000 0 C3_0 C 0.6587779040 1.0040775924 0.6316993531 C3 -0.3694294000 2 C7_0 C 0.7034067545 0.9312207023 0.5067921206 C3 -0.1393062000 2 N2_0 N 0.8751279481 1.0690726713 1.1996504616 N -0.4826460000 1 N1_0 N 0.6609232870 1.0476024832 0.7783253049 N 0.6580224000 2 C4_0 C 0.5985524183 0.9908411554 0.4862173308 C3 -0.0094750000 2 C6_0 C 0.6437138207 0.9189243900 0.3646285926 C3 -0.1201610000 2 H7_0 H 0.7425927782 0.9067426088 0.5145662944 H 0.1201610000 0 O0_0 O 0.7146839692 1.0627200279 0.8936639362 O1 -0.3770620000 2 O1_0 O 0.6091648275 1.0698298924 0.7934257816 O1 -0.3770620000 2 C5_0 C 0.5908399195 0.9488976495 0.3508769578 C3 -0.1201610000 2 H4_0 H 0.5587514272 1.0148829956 0.4834769507 H 0.1201610000 0 H6_0 H 0.6382966038 0.8854964998 0.2616278718 H 0.1201610000 0 H5_0 H 0.5441772469 0.9392463710 0.2359356332 H 0.1201610000 0 N2_1 N 0.8855327789 0.8130554409 0.3803035703 N -0.4826460000 1 C0_1 C 0.8890894479 0.7776042881 0.5026713590 C2 0.5043514000 1 C9_1 C 0.8912622882 0.7346638976 0.6445044994 C3 -0.4854364000 2 C8_1 C 0.8358433428 0.7142707851 0.7918558050 C3 0.4517458000 2 C10_1 C 0.9476578811 0.7065588861 0.6476839656 C3 -0.1193350000 2 S0_1 S 0.8546373902 0.6610505344 0.9209041006 S2 -0.0456008000 3 N0_1 N 0.7768831633 0.7357678107 0.8251838617 N -0.5066723000 2 C11_1 C 0.9358973741 0.6657349691 0.7888154997 C3 0.0995224000 2 H8_1 H 0.9953823677 0.7163919125 0.5471206030 H 0.1201610000 0 C2_1 C 0.7178724821 0.7231152499 0.9629947893 C3 0.4659746000 2 H0_1 H 0.7751601826 0.7683045088 0.7378872684 H 0.3325750000 0 C1_1 C 0.9825730408 0.6283282944 0.8389644441 C4 -0.1639421000 3 C3_1 C 0.6645864195 0.7542408220 0.9763049629 C3 -0.3694294000 2 C7_1 C 0.7054936217 0.6803482420 1.0980849582 C3 -0.1393062000 2 H1_1 H 0.9928196219 0.6231432149 1.1149877142 H 0.0677642000 0 H2_1 H 1.0292066290 0.6359186709 0.7105373651 H 0.0677642000 0 H3_1 H 0.9626101044 0.5972574647 0.7352681958 H 0.0677642000 0 N1_1 N 0.6697032723 0.7984791676 0.8445820976 N 0.6580224000 2 C4_1 C 0.6034933332 0.7420726219 1.1175102771 C3 -0.0094750000 2 C6_1 C 0.6450892365 0.6691485510 1.2381045726 C3 -0.1201610000 2 H7_1 H 0.7436018747 0.6551000457 1.0919677690 H 0.1201610000 0 O0_1 O 0.6219476070 0.8241658626 0.8773381052 O1 -0.3770620000 2 O1_1 O 0.7220136414 0.8108172985 0.6948219940 O1 -0.3770620000 2 C5_1 C 0.5934238680 0.7000998619 1.2483956641 C3 -0.1201610000 2 H4_1 H 0.5647989241 0.7669318588 1.1162125321 H 0.1201610000 0 H6_1 H 0.6381350377 0.6358265958 1.3411516857 H 0.1201610000 0 H5_1 H 0.5459387674 0.6911484192 1.3579061820 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_603 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 27.8911399949 _cell_length_b 7.0371866679 _cell_length_c 24.4990482764 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6187315599 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0981311792 0.2508524516 -0.9578768634 S2 -0.0456008000 3 C8_0 C -0.0448369594 0.2358567128 -0.9937961339 C3 0.4517458000 2 C11_0 C -0.1327693016 0.2023446824 -1.0149744862 C3 0.0995224000 2 N0_0 N 0.0005721555 0.2637963231 -0.9743637311 N -0.5066723000 2 C9_0 C -0.0540502393 0.1906954958 -1.0486342260 C3 -0.4854364000 2 C1_0 C -0.1860059515 0.1964547104 -1.0097931674 C4 -0.1639421000 3 C10_0 C -0.1041390220 0.1740461581 -1.0598083738 C3 -0.1193350000 2 C2_0 C 0.0172155264 0.3151692807 -0.9240252847 C3 0.4659746000 2 H0_0 H 0.0286541370 0.2463563018 -1.0019746252 H 0.3325750000 0 C0_0 C -0.0166354008 0.1623059047 -1.0867300287 C2 0.5043514000 1 H1_0 H -0.1999262488 0.3236037632 -0.9889771585 H 0.0677642000 0 H2_0 H -0.1979916606 0.0729555407 -0.9858070206 H 0.0677642000 0 H3_0 H -0.2022839182 0.1901002261 -1.0503687557 H 0.0677642000 0 H8_0 H -0.1182554302 0.1425061306 -1.1000904927 H 0.1201610000 0 C3_0 C 0.0678802807 0.3292195497 -0.9147535413 C3 -0.3694294000 2 C7_0 C -0.0131523188 0.3566251894 -0.8792873518 C3 -0.1393062000 2 N2_0 N 0.0156696066 0.1359525766 -1.1166137035 N -0.4826460000 1 N1_0 N 0.1027079488 0.2916715836 -0.9565387642 N 0.6580224000 2 C4_0 C 0.0856627047 0.3834197680 -0.8635085227 C3 -0.0094750000 2 C6_0 C 0.0051151734 0.4091622111 -0.8292304286 C3 -0.1201610000 2 H7_0 H -0.0518371394 0.3507632469 -0.8836625381 H 0.1201610000 0 O0_0 O 0.1461715725 0.2942335912 -0.9449161674 O1 -0.3770620000 2 O1_0 O 0.0888596274 0.2558806300 -1.0047328730 O1 -0.3770620000 2 C5_0 C 0.0547773586 0.4228928948 -0.8207196159 C3 -0.1201610000 2 H4_0 H 0.1242370361 0.3959218786 -0.8585977549 H 0.1201610000 0 H6_0 H -0.0202023941 0.4423630039 -0.7965946283 H 0.1201610000 0 H5_0 H 0.0694402903 0.4635218121 -0.7813116027 H 0.1201610000 0 H8_1 H -0.1185838210 0.0455875543 -0.8477330134 H 0.1201610000 0 C10_1 C -0.1369575931 0.0416846042 -0.8084290200 C3 -0.1193350000 2 C9_1 C -0.1867612232 0.0843935443 -0.8012683847 C3 -0.4854364000 2 C11_1 C -0.1144851026 -0.0052119998 -0.7608168082 C3 0.0995224000 2 C0_1 C -0.2187540402 0.1381895081 -0.8428361098 C2 0.5043514000 1 C8_1 C -0.2020632165 0.0669730234 -0.7468740269 C3 0.4517458000 2 S0_1 S -0.1546178574 -0.0000745002 -0.7062244562 S2 -0.0456008000 3 C1_1 C -0.0631697149 -0.0535767886 -0.7514849227 C4 -0.1639421000 3 N2_1 N -0.2466466588 0.1846314782 -0.8757843306 N -0.4826460000 1 N0_1 N -0.2489791570 0.0847380621 -0.7303369458 N -0.5066723000 2 H1_1 H -0.0447618139 -0.0670646974 -0.7910173473 H 0.0677642000 0 H2_1 H -0.0592851192 -0.1885920381 -0.7293594762 H 0.0677642000 0 H3_1 H -0.0451128885 0.0565060894 -0.7272295856 H 0.0677642000 0 C2_1 C -0.2676224609 0.1188165364 -0.6791396381 C3 0.4659746000 2 H0_1 H -0.2755004587 0.0641432961 -0.7590388327 H 0.3325750000 0 C3_1 C -0.3179123298 0.0982388200 -0.6685075186 C3 -0.3694294000 2 C7_1 C -0.2387297974 0.1770316898 -0.6351906892 C3 -0.1393062000 2 N1_1 N -0.3509705207 0.0413174194 -0.7097528531 N 0.6580224000 2 C4_1 C -0.3369894416 0.1349558214 -0.6162991664 C3 -0.0094750000 2 C6_1 C -0.2581196667 0.2109767578 -0.5840896623 C3 -0.1201610000 2 H7_1 H -0.2006482796 0.2017112480 -0.6417260026 H 0.1201610000 0 O0_1 O -0.3366646334 0.0268649730 -0.7588816860 O1 -0.3770620000 2 O1_1 O -0.3933372484 0.0064968580 -0.6966983120 O1 -0.3770620000 2 C5_1 C -0.3075015718 0.1896245616 -0.5740495556 C3 -0.1201610000 2 H4_1 H -0.3755427758 0.1227869107 -0.6103531551 H 0.1201610000 0 H6_1 H -0.2342522149 0.2592838902 -0.5519242220 H 0.1201610000 0 H5_1 H -0.3229548246 0.2184127647 -0.5339760143 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_604 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 7.2613904261 _cell_length_b 3.9439823384 _cell_length_c 83.3287506737 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.7167786179 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3807076303 0.4834239397 0.5442876674 S2 -0.0456008000 3 C8_0 C 0.6034780090 0.6337361643 0.5492961435 C3 0.4517458000 2 C11_0 C 0.3764807164 0.6049791621 0.5241786792 C3 0.0995224000 2 N0_0 N 0.7093058593 0.6157982838 0.5639974991 N -0.5066723000 2 C9_0 C 0.6699613435 0.7811893941 0.5357533128 C3 -0.4854364000 2 C1_0 C 0.2106963152 0.5404381164 0.5122563942 C4 -0.1639421000 3 C10_0 C 0.5393228872 0.7589859600 0.5216181071 C3 -0.1193350000 2 C2_0 C 0.6762939551 0.4817852788 0.5785593799 C3 0.4659746000 2 H0_0 H 0.8425331325 0.7147557951 0.5646269786 H 0.3325750000 0 C0_0 C 0.8439243568 0.9409601706 0.5364172821 C2 0.5043514000 1 H1_0 H 0.1778655340 0.2689619702 0.5111984342 H 0.0677642000 0 H2_0 H 0.2364545119 0.6351738039 0.5003309215 H 0.0677642000 0 H3_0 H 0.0872918582 0.6672463055 0.5158410448 H 0.0677642000 0 H8_0 H 0.5673615716 0.8553246783 0.5099284446 H 0.1201610000 0 C3_0 C 0.8184771939 0.4942159393 0.5920656878 C3 -0.3694294000 2 C7_0 C 0.5067318816 0.3278915654 0.5812366724 C3 -0.1393062000 2 N2_0 N 0.9874757129 1.0794973327 0.5371817439 N -0.4826460000 1 N1_0 N 0.9949073909 0.6533096319 0.5912459653 N 0.6580224000 2 C4_0 C 0.7881620743 0.3555995003 0.6070684397 C3 -0.0094750000 2 C6_0 C 0.4799868362 0.1915904660 0.5961097369 C3 -0.1201610000 2 H7_0 H 0.3930585150 0.3145038212 0.5715292947 H 0.1201610000 0 O0_0 O 1.1094309524 0.6657603041 0.6036268338 O1 -0.3770620000 2 O1_0 O 1.0314828728 0.7827482716 0.5780399929 O1 -0.3770620000 2 C5_0 C 0.6212740363 0.2040436136 0.6091550447 C3 -0.1201610000 2 H4_0 H 0.8993635289 0.3702142220 0.6169716028 H 0.1201610000 0 H6_0 H 0.3477345560 0.0710298775 0.5975290453 H 0.1201610000 0 H5_0 H 0.6010983665 0.0950271325 0.6208208836 H 0.1201610000 0 H5_1 H 0.3877663140 0.5940339881 0.6279493774 H 0.1201610000 0 C5_1 C 0.3674614839 0.7073110221 0.6395237938 C3 -0.1201610000 2 C4_1 C 0.2000216096 0.8577450008 0.6415202104 C3 -0.0094750000 2 C6_1 C 0.5092115684 0.7011603206 0.6525469170 C3 -0.1201610000 2 C3_1 C 0.1697008109 1.0017801488 0.6564119140 C3 -0.3694294000 2 H4_1 H 0.0884435902 0.8674481975 0.6316312649 H 0.1201610000 0 C7_1 C 0.4825988537 0.8434548460 0.6673008008 C3 -0.1393062000 2 H6_1 H 0.6416968074 0.5808366815 0.6511980425 H 0.1201610000 0 N1_1 N -0.0072055815 1.1591858400 0.6571514782 N 0.6580224000 2 C2_1 C 0.3126146579 0.9970283275 0.6698746347 C3 0.4659746000 2 H7_1 H 0.5965582085 0.8347458935 0.6769985103 H 0.1201610000 0 O0_1 O -0.1222504181 1.1658573854 0.6448077301 O1 -0.3770620000 2 O1_1 O -0.0438540461 1.2931097838 0.6702561730 O1 -0.3770620000 2 N0_1 N 0.2798257161 1.1379955805 0.6842874941 N -0.5066723000 2 C8_1 C 0.3874633914 1.1702468767 0.6988467565 C3 0.4517458000 2 H0_1 H 0.1458486779 1.2338129207 0.6836107791 H 0.3325750000 0 S0_1 S 0.6114594301 1.0289708251 0.7039677687 S2 -0.0456008000 3 C9_1 C 0.3214581817 1.3267539518 0.7122035410 C3 -0.4854364000 2 C11_1 C 0.6171530243 1.1659085459 0.7238337888 C3 0.0995224000 2 C0_1 C 0.1458127996 1.4803309389 0.7114007858 C2 0.5043514000 1 C10_1 C 0.4537295243 1.3203706680 0.7262466646 C3 -0.1193350000 2 C1_1 C 0.7860045456 1.1121801482 0.7356578199 C4 -0.1639421000 3 N2_1 N 0.0007502494 1.6135190340 0.7104667953 N -0.4826460000 1 H8_1 H 0.4262946494 1.4323791682 0.7376445801 H 0.1201610000 0 H1_1 H 0.8827697000 0.9364840885 0.7308502774 H 0.0677642000 0 H2_1 H 0.8604121768 1.3518883923 0.7383568551 H 0.0677642000 0 H3_1 H 0.7478634495 1.0092802665 0.7470828767 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_605 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 25.3940164299 _cell_length_b 3.9318172473 _cell_length_c 28.6304131505 _cell_angle_alpha 90.0000000000 _cell_angle_beta 123.7731250320 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6392853958 0.1510036241 0.9555298250 S2 -0.0456008000 3 C8_0 C 0.6488038623 -0.0196999679 0.9051546456 C3 0.4517458000 2 C11_0 C 0.5618108769 0.2758010782 0.9060279165 C3 0.0995224000 2 N0_0 N 0.7019964667 -0.1772155972 0.9142413538 N -0.5066723000 2 C9_0 C 0.5933456511 0.0247013450 0.8513869150 C3 -0.4854364000 2 C1_0 C 0.5234193664 0.4394350484 0.9246597253 C4 -0.1639421000 3 C10_0 C 0.5443927873 0.1931671293 0.8527963843 C3 -0.1193350000 2 C2_0 C 0.7580643766 -0.2656548195 0.9626396457 C3 0.4659746000 2 H0_0 H 0.6998790309 -0.2640254210 0.8790271326 H 0.3325750000 0 C0_0 C 0.5871110255 -0.1034115841 0.8025374903 C2 0.5043514000 1 H1_0 H 0.5118412682 0.2580377449 0.9470175908 H 0.0677642000 0 H2_0 H 0.4788556569 0.5332708826 0.8878386606 H 0.0677642000 0 H3_0 H 0.5486540437 0.6523798696 0.9534506854 H 0.0677642000 0 H8_0 H 0.4980188183 0.2498282562 0.8152312773 H 0.1201610000 0 C3_0 C 0.8050464962 -0.4511749463 0.9599056297 C3 -0.3694294000 2 C7_0 C 0.7733829704 -0.1841901453 1.0169516982 C3 -0.1393062000 2 N2_0 N 0.5830746955 -0.2177732141 0.7628626702 N -0.4826460000 1 N1_0 N 0.7944989416 -0.5711934505 0.9082493949 N 0.6580224000 2 C4_0 C 0.8636133357 -0.5354848811 1.0091448647 C3 -0.0094750000 2 C6_0 C 0.8310556518 -0.2722972323 1.0647432682 C3 -0.1201610000 2 H7_0 H 0.7398708747 -0.0467204933 1.0221791061 H 0.1201610000 0 O0_0 O 0.8353101844 -0.7544971135 0.9091679543 O1 -0.3770620000 2 O1_0 O 0.7434962840 -0.4941621055 0.8621688689 O1 -0.3770620000 2 C5_0 C 0.8770912192 -0.4469972258 1.0613055864 C3 -0.1201610000 2 H4_0 H 0.8968639122 -0.6788388338 1.0042790703 H 0.1201610000 0 H6_0 H 0.8410942696 -0.2018907386 1.1057022795 H 0.1201610000 0 H5_0 H 0.9217751445 -0.5195942497 1.0994837227 H 0.1201610000 0 O0_1 O 0.6490721984 0.5784258934 1.0538078914 O1 -0.3770620000 2 N1_1 N 0.6973739131 0.5348752909 1.1019720192 N 0.6580224000 2 O1_1 O 0.7462096794 0.3887281089 1.1096812130 O1 -0.3770620000 2 C3_1 C 0.6972786268 0.6470790598 1.1495278533 C3 -0.3694294000 2 C2_1 C 0.7486523799 0.5806369269 1.2063510172 C3 0.4659746000 2 C4_1 C 0.6423869133 0.8164327954 1.1379218992 C3 -0.0094750000 2 N0_1 N 0.8025222568 0.4219404662 1.2174622408 N -0.5066723000 2 C7_1 C 0.7403557654 0.6862752470 1.2489792508 C3 -0.1393062000 2 C5_1 C 0.6361959369 0.9167309795 1.1808375149 C3 -0.1201610000 2 H4_1 H 0.6053391801 0.8624213807 1.0940227982 H 0.1201610000 0 C8_1 C 0.8554058665 0.3121701655 1.2670426831 C3 0.4517458000 2 H0_1 H 0.8004964977 0.3733025315 1.1809392264 H 0.3325750000 0 C6_1 C 0.6857371284 0.8483578897 1.2366364336 C3 -0.1201610000 2 H7_1 H 0.7772979905 0.6441317142 1.2929441529 H 0.1201610000 0 H5_1 H 0.5939137275 1.0475635276 1.1722708927 H 0.1201610000 0 S0_1 S 0.8639609878 0.2746366592 1.3309460698 S2 -0.0456008000 3 C9_1 C 0.9100658680 0.1923715629 1.2713903514 C3 -0.4854364000 2 H6_1 H 0.6814609363 0.9243977719 1.2709366419 H 0.1201610000 0 C11_1 C 0.9395704347 0.1044534764 1.3635642796 C3 0.0995224000 2 C0_1 C 0.9154714241 0.1869976916 1.2250132164 C2 0.5043514000 1 C10_1 C 0.9574117886 0.0751075329 1.3265767667 C3 -0.1193350000 2 C1_1 C 0.9751623472 0.0125674730 1.4243622349 C4 -0.1639421000 3 N2_1 N 0.9180997801 0.1836073116 1.1854518501 N -0.4826460000 1 H8_1 H 1.0030328318 -0.0219846977 1.3374437841 H 0.1201610000 0 H1_1 H 0.9476430204 -0.1613506588 1.4330074988 H 0.0677642000 0 H2_1 H 0.9862661903 0.2378099177 1.4511662923 H 0.0677642000 0 H3_1 H 1.0199116959 -0.1115286984 1.4369531865 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_606 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5032943574 _cell_length_b 10.7954085144 _cell_length_c 14.5580469641 _cell_angle_alpha 100.8236465695 _cell_angle_beta 78.3310733208 _cell_angle_gamma 72.7554873623 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3967919174 0.8601289872 0.4215490715 S2 -0.0456008000 3 C8_0 C 0.3761107321 0.7452236636 0.3288286702 C3 0.4517458000 2 C11_0 C 0.2620146061 0.9973385460 0.3956812639 C3 0.0995224000 2 N0_0 N 0.4492979710 0.6077099630 0.3051695699 N -0.5066723000 2 C9_0 C 0.2651715919 0.8127473481 0.2804513427 C3 -0.4854364000 2 C1_0 C 0.2309824639 1.1366951209 0.4523203854 C4 -0.1639421000 3 C10_0 C 0.2012582146 0.9553847874 0.3199563950 C3 -0.1193350000 2 C2_0 C 0.5555165918 0.5234062926 0.3440056295 C3 0.4659746000 2 H0_0 H 0.4122986977 0.5539673436 0.2519323881 H 0.3325750000 0 C0_0 C 0.2260478813 0.7465853065 0.1997706259 C2 0.5043514000 1 H1_0 H 0.1385634957 1.2094884552 0.4285249568 H 0.0677642000 0 H2_0 H 0.3499329631 1.1599201090 0.4394105391 H 0.0677642000 0 H3_0 H 0.1820297536 1.1510649928 0.5308799821 H 0.0677642000 0 H8_0 H 0.1105845545 1.0232106950 0.2929271960 H 0.1201610000 0 C3_0 C 0.5871035387 0.3815391643 0.3173153795 C3 -0.3694294000 2 C7_0 C 0.6369529479 0.5687326663 0.4120436417 C3 -0.1393062000 2 N2_0 N 0.1958853684 0.6923120029 0.1313723376 N -0.4826460000 1 N1_0 N 0.5117895197 0.3227036651 0.2497208118 N 0.6580224000 2 C4_0 C 0.6904274670 0.2938838773 0.3590953776 C3 -0.0094750000 2 C6_0 C 0.7380636574 0.4812067482 0.4526802691 C3 -0.1201610000 2 H7_0 H 0.6221847300 0.6745456437 0.4323595100 H 0.1201610000 0 O0_0 O 0.5205235100 0.2035099090 0.2410739102 O1 -0.3770620000 2 O1_0 O 0.4370623428 0.3929763321 0.1999613679 O1 -0.3770620000 2 C5_0 C 0.7650159786 0.3429297069 0.4266476138 C3 -0.1201610000 2 H4_0 H 0.7094262745 0.1871973413 0.3370398898 H 0.1201610000 0 H6_0 H 0.7979748907 0.5202655173 0.5053087412 H 0.1201610000 0 H5_0 H 0.8440139521 0.2748782765 0.4593244571 H 0.1201610000 0 C0_1 C 0.7654528913 0.8867991946 0.2571112043 C2 0.5043514000 1 N2_1 N 0.8054303368 0.9419206830 0.3209725831 N -0.4826460000 1 C9_1 C 0.7147640147 0.8215519089 0.1811506153 C3 -0.4854364000 2 C8_1 C 0.7670050047 0.6810631218 0.1466444685 C3 0.4517458000 2 C10_1 C 0.5995151390 0.8910286160 0.1335213835 C3 -0.1193350000 2 S0_1 S 0.6726663373 0.6395498503 0.0564173289 S2 -0.0456008000 3 N0_1 N 0.8736934487 0.5941812965 0.1836247474 N -0.5066723000 2 C11_1 C 0.5639891692 0.8070115242 0.0643951094 C3 0.0995224000 2 H8_1 H 0.5445174729 1.0001013014 0.1520330786 H 0.1201610000 0 C2_1 C 0.9360646583 0.4567999793 0.1625152215 C3 0.4659746000 2 H0_1 H 0.9189943459 0.6370022707 0.2377601586 H 0.3325750000 0 C1_1 C 0.4502636338 0.8420072090 0.0007359209 C4 -0.1639421000 3 C3_1 C 1.0356742439 0.3916606666 0.2197924736 C3 -0.3694294000 2 C7_1 C 0.9070498784 0.3722245003 0.0858156749 C3 -0.1393062000 2 H1_1 H 0.5222647108 0.8101463420 -0.0763412838 H 0.0677642000 0 H2_1 H 0.3536590015 0.7930161786 0.0076060694 H 0.0677642000 0 H3_1 H 0.3843639795 0.9512194891 0.0212123927 H 0.0677642000 0 N1_1 N 1.0716165374 0.4645725457 0.3010398482 N 0.6580224000 2 C4_1 C 1.0996116092 0.2507310779 0.1997941823 C3 -0.0094750000 2 C6_1 C 0.9701612937 0.2337096563 0.0680675586 C3 -0.1201610000 2 H7_1 H 0.8376339072 0.4139460372 0.0372258324 H 0.1201610000 0 O0_1 O 1.1434456963 0.4015581484 0.3535200409 O1 -0.3770620000 2 O1_1 O 1.0288960059 0.5913061717 0.3189514672 O1 -0.3770620000 2 C5_1 C 1.0662284666 0.1715218344 0.1253142486 C3 -0.1201610000 2 H4_1 H 1.1768813962 0.2072538089 0.2445606345 H 0.1201610000 0 H6_1 H 0.9460148098 0.1735410387 0.0070649771 H 0.1201610000 0 H5_1 H 1.1150161625 0.0624412717 0.1109838219 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_607 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2224278413 _cell_length_b 8.2202761237 _cell_length_c 18.7603231706 _cell_angle_alpha 87.2918674802 _cell_angle_beta 79.2471897350 _cell_angle_gamma 106.6625546839 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3734212408 0.9647015788 0.9191029815 S2 -0.0456008000 3 C8_0 C 0.3468670824 0.7521938627 0.9442419933 C3 0.4517458000 2 C11_0 C 0.5436488939 0.9787370740 0.8459453737 C3 0.0995224000 2 N0_0 N 0.2267773411 0.6472208417 1.0008761193 N -0.5066723000 2 C9_0 C 0.4682416906 0.6954510723 0.8971573051 C3 -0.4854364000 2 C1_0 C 0.6311061031 1.1406042683 0.7970732691 C4 -0.1639421000 3 C10_0 C 0.5794952146 0.8264838796 0.8421815032 C3 -0.1193350000 2 C2_0 C 0.1194296615 0.6803639150 1.0595795743 C3 0.4659746000 2 H0_0 H 0.2272591652 0.5212819191 1.0058483252 H 0.3325750000 0 C0_0 C 0.4766363046 0.5269731388 0.9043366380 C2 0.5043514000 1 H1_0 H 0.5387815277 1.1882032502 0.7733675333 H 0.0677642000 0 H2_0 H 0.7262992142 1.1185688809 0.7522738967 H 0.0677642000 0 H3_0 H 0.6977825304 1.2432997916 0.8263096295 H 0.0677642000 0 H8_0 H 0.6841376870 0.8083027124 0.8015658453 H 0.1201610000 0 C3_0 C 0.0290127302 0.5482849979 1.1183204201 C3 -0.3694294000 2 C7_0 C 0.0935802896 0.8419781448 1.0673140158 C3 -0.1393062000 2 N2_0 N 0.4812434310 0.3858629816 0.9101442676 N -0.4826460000 1 N1_0 N 0.0495007760 0.3808632018 1.1195382414 N 0.6580224000 2 C4_0 C -0.0816943937 0.5798454674 1.1792888705 C3 -0.0094750000 2 C6_0 C -0.0144665050 0.8707788450 1.1281231971 C3 -0.1201610000 2 H7_0 H 0.1601301904 0.9477886364 1.0251669298 H 0.1201610000 0 O0_0 O -0.0113737642 0.2811292235 1.1769040537 O1 -0.3770620000 2 O1_0 O 0.1282870125 0.3365159046 1.0627089145 O1 -0.3770620000 2 C5_0 C -0.1044573486 0.7391614481 1.1844195035 C3 -0.1201610000 2 H4_0 H -0.1481578288 0.4746200612 1.2217956664 H 0.1201610000 0 H6_0 H -0.0274959136 0.9985977580 1.1319884129 H 0.1201610000 0 H5_0 H -0.1903535428 0.7614598454 1.2320651344 H 0.1201610000 0 H5_1 H 0.3597654717 0.9847321278 0.7233467446 H 0.1201610000 0 C5_1 C 0.3135909336 0.9422249577 0.6746639952 C3 -0.1201610000 2 C4_1 C 0.1497547364 0.9406733251 0.6668960689 C3 -0.0094750000 2 C6_1 C 0.4202159638 0.8890332305 0.6189463693 C3 -0.1201610000 2 C3_1 C 0.0875956741 0.8830400256 0.6048419557 C3 -0.3694294000 2 H4_1 H 0.0639875631 0.9830996478 0.7080881954 H 0.1201610000 0 C7_1 C 0.3601875736 0.8278932680 0.5582501570 C3 -0.1393062000 2 H6_1 H 0.5526640436 0.8959467163 0.6228298498 H 0.1201610000 0 N1_1 N -0.0826385459 0.8891612054 0.6012875457 N 0.6580224000 2 C2_1 C 0.1912484077 0.8195063235 0.5492096766 C3 0.4659746000 2 H7_1 H 0.4471933664 0.7875369200 0.5167278170 H 0.1201610000 0 O0_1 O -0.1667808338 0.9441831083 0.6521726687 O1 -0.3770620000 2 O1_1 O -0.1469752167 0.8388936131 0.5468563058 O1 -0.3770620000 2 N0_1 N 0.1244000914 0.7534903748 0.4915405185 N -0.5066723000 2 C8_1 C 0.1867924387 0.6714036551 0.4357266606 C3 0.4517458000 2 H0_1 H 0.0006204377 0.7637536008 0.4941252277 H 0.3325750000 0 S0_1 S 0.3824714962 0.6275574427 0.4193007322 S2 -0.0456008000 3 C9_1 C 0.0914882500 0.6074427410 0.3828877286 C3 -0.4854364000 2 C11_1 C 0.3395004723 0.5251160349 0.3429984048 C3 0.0995224000 2 C0_1 C -0.0731194778 0.6264585696 0.3828561101 C2 0.5043514000 1 C10_1 C 0.1799398197 0.5239031973 0.3309519446 C3 -0.1193350000 2 C1_1 C 0.4705714299 0.4546609883 0.2998208300 C4 -0.1639421000 3 N2_1 N -0.2100920147 0.6441059770 0.3842942383 N -0.4826460000 1 H8_1 H 0.1258734850 0.4659440915 0.2861676543 H 0.1201610000 0 H1_1 H 0.5137995423 0.5177354014 0.2436271688 H 0.0677642000 0 H2_1 H 0.5847686190 0.4733625208 0.3242263116 H 0.0677642000 0 H3_1 H 0.4149312115 0.3172956495 0.2971723187 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_608 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8602304307 _cell_length_b 7.4022464609 _cell_length_c 40.6973755562 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8934251961 0.9532762867 0.0886556899 S2 -0.0456008000 3 C8_0 C 1.0401811265 0.7393433029 0.0988221891 C3 0.4517458000 2 C11_0 C 1.0111299254 0.9275458695 0.0477632683 C3 0.0995224000 2 N0_0 N 0.9917512829 0.6567803284 0.1287947557 N -0.5066723000 2 C9_0 C 1.1794749669 0.6528547405 0.0713012906 C3 -0.4854364000 2 C1_0 C 0.9546133823 1.0759324183 0.0235957771 C4 -0.1639421000 3 C10_0 C 1.1572340115 0.7616565001 0.0423634782 C3 -0.1193350000 2 C2_0 C 0.9539098867 0.7368639425 0.1590453268 C3 0.4659746000 2 H0_0 H 0.9352738201 0.5203923949 0.1291174019 H 0.3325750000 0 C0_0 C 1.3355923752 0.4809385711 0.0727187610 C2 0.5043514000 1 H1_0 H 1.0654486195 1.2034060900 0.0324688490 H 0.0677642000 0 H2_0 H 0.6776880889 1.1000185818 0.0192864889 H 0.0677642000 0 H3_0 H 1.0769555119 1.0413900630 0.0000638077 H 0.0677642000 0 H8_0 H 1.2550254644 0.7189166477 0.0185462379 H 0.1201610000 0 C3_0 C 0.8019632724 0.6413129825 0.1860009888 C3 -0.3694294000 2 C7_0 C 1.0660844686 0.9154377015 0.1650254659 C3 -0.1393062000 2 N2_0 N 1.4737240904 0.3401412517 0.0738139702 N -0.4826460000 1 N1_0 N 0.6759682526 0.4596379272 0.1827775391 N 0.6580224000 2 C4_0 C 0.7624323770 0.7252022889 0.2167695813 C3 -0.0094750000 2 C6_0 C 1.0294337028 0.9946916029 0.1956149985 C3 -0.1201610000 2 H7_0 H 1.1933809106 0.9906146088 0.1454592391 H 0.1201610000 0 O0_0 O 0.7390208434 0.3720996803 0.1567954623 O1 -0.3770620000 2 O1_0 O 0.5044643911 0.3921926708 0.2057189688 O1 -0.3770620000 2 C5_0 C 0.8746796782 0.9001784051 0.2216934622 C3 -0.1201610000 2 H4_0 H 0.6402723228 0.6487807972 0.2364128803 H 0.1201610000 0 H6_0 H 1.1288641574 1.1310624694 0.1992038564 H 0.1201610000 0 H5_0 H 0.8436083231 0.9623173590 0.2457319833 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_609 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2341716529 _cell_length_b 3.9511922395 _cell_length_c 82.3865754229 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.5785808150 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1841711165 0.8867753207 0.7938744847 S2 -0.0456008000 3 C8_0 C 0.0344273190 0.7364760877 0.7988254147 C3 0.4517458000 2 C11_0 C -0.1704334965 0.7579970099 0.7737706303 C3 0.0995224000 2 N0_0 N 0.1264000334 0.7576898280 0.8135515095 N -0.5066723000 2 C9_0 C 0.1130580546 0.5836327690 0.7852647811 C3 -0.4854364000 2 C1_0 C -0.3247585743 0.8243854236 0.7618479941 C4 -0.1639421000 3 C10_0 C -0.0054208513 0.6008498309 0.7711487612 C3 -0.1193350000 2 C2_0 C 0.0786083826 0.8938769383 0.8281183991 C3 0.4659746000 2 H0_0 H 0.2588445237 0.6563512851 0.8142249635 H 0.3325750000 0 C0_0 C 0.2862697333 0.4217126342 0.7860313745 C2 0.5043514000 1 H1_0 H -0.3423074092 1.0964640804 0.7595452399 H 0.0677642000 0 H2_0 H -0.4567579007 0.7297547322 0.7662641350 H 0.0677642000 0 H3_0 H -0.2964812972 0.6983012099 0.7503007893 H 0.0677642000 0 H8_0 H 0.0308176647 0.4954492182 0.7594627513 H 0.1201610000 0 C3_0 C 0.2054416011 0.8756504613 0.8418003230 C3 -0.3694294000 2 C7_0 C -0.0925463229 1.0553429668 0.8306697789 C3 -0.1393062000 2 N2_0 N 0.4289662171 0.2816037868 0.7869428420 N -0.4826460000 1 N1_0 N 0.3816204122 0.7107746614 0.8411455456 N 0.6580224000 2 C4_0 C 0.1588838150 1.0144352797 0.8568493792 C3 -0.0094750000 2 C6_0 C -0.1345914389 1.1942422410 0.8455462988 C3 -0.1201610000 2 H7_0 H -0.1950978052 1.0743362570 0.8208163221 H 0.1201610000 0 O0_0 O 0.4813549864 0.6920406026 0.8537256712 O1 -0.3770620000 2 O1_0 O 0.4331027874 0.5834818411 0.8278708633 O1 -0.3770620000 2 C5_0 C -0.0082124384 1.1760051409 0.8587848736 C3 -0.1201610000 2 H4_0 H 0.2591429433 0.9911700487 0.8668529684 H 0.1201610000 0 H6_0 H -0.2673183926 1.3210641671 0.8468286259 H 0.1201610000 0 H5_0 H -0.0402510800 1.2871332756 0.8704684693 H 0.1201610000 0 H4_1 H -0.3049165584 0.1436486807 0.8823727740 H 0.1201610000 0 C4_1 C -0.3970197916 0.1640254813 0.8925268580 C3 -0.0094750000 2 C3_1 C -0.3401252104 0.0176337862 0.9073891715 C3 -0.3694294000 2 C5_1 C -0.5652128695 0.3277150184 0.8909262635 C3 -0.1201610000 2 N1_1 N -0.1646826296 -0.1521377160 0.9077438237 N 0.6580224000 2 C2_1 C -0.4565510397 0.0324616340 0.9212096002 C3 0.4659746000 2 C6_1 C -0.6826707558 0.3381123254 0.9042270535 C3 -0.1201610000 2 H5_1 H -0.6041911545 0.4483653823 0.8794560251 H 0.1201610000 0 O0_1 O -0.1027368445 -0.2793231179 0.9209713334 O1 -0.3770620000 2 O1_1 O -0.0765549862 -0.1759642068 0.8949849247 O1 -0.3770620000 2 N0_1 N -0.3975199712 -0.1062630788 0.9356711579 N -0.5066723000 2 C7_1 C -0.6299430417 0.1931059819 0.9189273867 C3 -0.1393062000 2 H6_1 H -0.8165773796 0.4641055622 0.9031247635 H 0.1201610000 0 C8_1 C -0.4775888123 -0.1275927279 0.9505160109 C3 0.4517458000 2 H0_1 H -0.2655415060 -0.2070503220 0.9348071850 H 0.3325750000 0 H7_1 H -0.7255524563 0.2067776588 0.9288562549 H 0.1201610000 0 S0_1 S -0.6927479383 0.0202224131 0.9557154144 S2 -0.0456008000 3 C9_1 C -0.3874642684 -0.2768451255 0.9640181442 C3 -0.4854364000 2 C11_1 C -0.6623959523 -0.1043833160 0.9758525999 C3 0.0995224000 2 C0_1 C -0.2142222179 -0.4367775403 0.9632200681 C2 0.5043514000 1 C10_1 C -0.4944185926 -0.2577523874 0.9782824355 C3 -0.1193350000 2 C1_1 C -0.8089032176 -0.0430900424 0.9878782388 C4 -0.1639421000 3 N2_1 N -0.0718815817 -0.5765569438 0.9624293254 N -0.4826460000 1 H8_1 H -0.4461976868 -0.3565296867 0.9899619461 H 0.1201610000 0 H1_1 H -0.9380864563 -0.1721831870 0.9842935705 H 0.0677642000 0 H2_1 H -0.8416007122 0.2272929096 0.9889438955 H 0.0677642000 0 H3_1 H -0.7626276494 -0.1368820157 0.9998582658 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_610 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.2968223125 _cell_length_b 23.1359021981 _cell_length_c 12.2622509544 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2160847112 0.1241573264 0.3096815356 S2 -0.0456008000 3 C8_0 C -0.3183052363 0.1365870266 0.1892877914 C3 0.4517458000 2 C11_0 C -0.2223702973 0.0495440859 0.2943662471 C3 0.0995224000 2 N0_0 N -0.3644863944 0.1892596901 0.1490823653 N -0.5066723000 2 C9_0 C -0.3549271474 0.0837131936 0.1387308309 C3 -0.4854364000 2 C1_0 C -0.1481138916 0.0124281212 0.3803480476 C4 -0.1639421000 3 C10_0 C -0.3002611207 0.0348276833 0.1999658034 C3 -0.1193350000 2 C2_0 C -0.3245147855 0.2443377170 0.1800475573 C3 0.4659746000 2 H0_0 H -0.4394779922 0.1893762403 0.0815979564 H 0.3325750000 0 C0_0 C -0.4370130178 0.0795853794 0.0383959103 C2 0.5043514000 1 H1_0 H -0.1539761709 -0.0331855585 0.3564293331 H 0.0677642000 0 H2_0 H -0.2120526018 0.0170086505 0.4584723962 H 0.0677642000 0 H3_0 H -0.0209397107 0.0237946526 0.3936953926 H 0.0677642000 0 H8_0 H -0.3228463809 -0.0093242850 0.1732573731 H 0.1201610000 0 C3_0 C -0.3894784982 0.2933311998 0.1232179153 C3 -0.3694294000 2 C7_0 C -0.2196148074 0.2564337579 0.2677242593 C3 -0.1393062000 2 N2_0 N -0.5046695531 0.0758242010 -0.0452309950 N -0.4826460000 1 N1_0 N -0.4996287174 0.2877989511 0.0339810764 N 0.6580224000 2 C4_0 C -0.3461307246 0.3499355733 0.1529276215 C3 -0.0094750000 2 C6_0 C -0.1804923160 0.3124825513 0.2966523358 C3 -0.1201610000 2 H7_0 H -0.1635295458 0.2213500821 0.3126244236 H 0.1201610000 0 O0_0 O -0.5538916000 0.3320664772 -0.0109250417 O1 -0.3770620000 2 O1_0 O -0.5413793377 0.2376515039 0.0022654478 O1 -0.3770620000 2 C5_0 C -0.2424768919 0.3597850015 0.2388955145 C3 -0.1201610000 2 H4_0 H -0.3968600745 0.3852231661 0.1055166004 H 0.1201610000 0 H6_0 H -0.0974462485 0.3195312206 0.3640341943 H 0.1201610000 0 H5_0 H -0.2055193858 0.4033277523 0.2608471674 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_611 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.1506749285 _cell_length_b 15.7002927458 _cell_length_c 8.2933975776 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.3043211708 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2226331223 0.0774582962 -0.5095547019 S2 -0.0456008000 3 C8_0 C -0.2010391806 0.1849564322 -0.5465105826 C3 0.4517458000 2 C11_0 C -0.3771261359 0.0920653606 -0.3738419337 C3 0.0995224000 2 N0_0 N -0.0922946247 0.2232350567 -0.6471661400 N -0.5066723000 2 C9_0 C -0.3108922051 0.2308840738 -0.4530774216 C3 -0.4854364000 2 C1_0 C -0.4533266756 0.0170604460 -0.2933818866 C4 -0.1639421000 3 C10_0 C -0.4101320626 0.1768679878 -0.3565413909 C3 -0.1193350000 2 C2_0 C 0.0178510521 0.1897688547 -0.7523533576 C3 0.4659746000 2 H0_0 H -0.0892306655 0.2892634288 -0.6474047179 H 0.3325750000 0 C0_0 C -0.3177338171 0.3204843837 -0.4528113160 C2 0.5043514000 1 H1_0 H -0.4294086327 0.0124349851 -0.1664062609 H 0.0677642000 0 H2_0 H -0.4191946268 -0.0429283038 -0.3537036232 H 0.0677642000 0 H3_0 H -0.5727598990 0.0229804425 -0.2942324839 H 0.0677642000 0 H8_0 H -0.5031002244 0.2010544967 -0.2779302995 H 0.1201610000 0 C3_0 C 0.1253156307 0.2448276668 -0.8360177985 C3 -0.3694294000 2 C7_0 C 0.0325976421 0.1016037789 -0.7851745659 C3 -0.1393062000 2 N2_0 N -0.3204503517 0.3950979071 -0.4515408033 N -0.4826460000 1 N1_0 N 0.1200636938 0.3357233744 -0.8204879702 N 0.6580224000 2 C4_0 C 0.2421432563 0.2110994322 -0.9399978010 C3 -0.0094750000 2 C6_0 C 0.1469403063 0.0700558969 -0.8894585553 C3 -0.1201610000 2 H7_0 H -0.0486614515 0.0567054409 -0.7315839667 H 0.1201610000 0 O0_0 O 0.0135764353 0.3702089343 -0.7345444527 O1 -0.3770620000 2 O1_0 O 0.2202623345 0.3793005083 -0.8920570482 O1 -0.3770620000 2 C5_0 C 0.2543099846 0.1244472460 -0.9660516219 C3 -0.1201610000 2 H4_0 H 0.3207057121 0.2560490600 -0.9989360546 H 0.1201610000 0 H6_0 H 0.1533969271 0.0018233051 -0.9128532304 H 0.1201610000 0 H5_0 H 0.3445904382 0.0982787076 -1.0461616262 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_612 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6823138557 _cell_length_b 8.7029229436 _cell_length_c 20.7110016811 _cell_angle_alpha 77.6837490148 _cell_angle_beta 81.6854337115 _cell_angle_gamma 61.2439370380 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0210011313 0.2122635160 0.3657632928 S2 -0.0456008000 3 C8_0 C 0.0158458027 0.3986182528 0.3139630797 C3 0.4517458000 2 C11_0 C -0.0324279158 0.3094136693 0.4362685500 C3 0.0995224000 2 N0_0 N 0.0474337932 0.4221657727 0.2467728734 N -0.5066723000 2 C9_0 C -0.0237624653 0.5303455737 0.3511022109 C3 -0.4854364000 2 C1_0 C -0.0494096260 0.2125463020 0.5034955939 C4 -0.1639421000 3 C10_0 C -0.0539039806 0.4779100907 0.4200779772 C3 -0.1193350000 2 C2_0 C 0.0714695862 0.3222519983 0.2001656868 C3 0.4659746000 2 H0_0 H 0.0492844727 0.5404092242 0.2245775008 H 0.3325750000 0 C0_0 C -0.0246087383 0.6930589582 0.3233691309 C2 0.5043514000 1 H1_0 H -0.1584284478 0.1632212461 0.5069040276 H 0.0677642000 0 H2_0 H -0.0982500270 0.3031490650 0.5393833853 H 0.0677642000 0 H3_0 H 0.0941498755 0.0993785946 0.5187559955 H 0.0677642000 0 H8_0 H -0.0970577960 0.5667087414 0.4557477594 H 0.1201610000 0 C3_0 C 0.0944029478 0.3885033755 0.1314922277 C3 -0.3694294000 2 C7_0 C 0.0752228137 0.1546040865 0.2155356264 C3 -0.1393062000 2 N2_0 N -0.0203415987 0.8267825838 0.3009164983 N -0.4826460000 1 N1_0 N 0.0957772341 0.5559602981 0.1091917295 N 0.6580224000 2 C4_0 C 0.1171384748 0.2897978168 0.0824964309 C3 -0.0094750000 2 C6_0 C 0.0993354043 0.0590400806 0.1664058404 C3 -0.1201610000 2 H7_0 H 0.0561764409 0.0974731975 0.2664489797 H 0.1201610000 0 O0_0 O 0.0808736971 0.6492255117 0.1512749674 O1 -0.3770620000 2 O1_0 O 0.1135793827 0.6069402080 0.0487738842 O1 -0.3770620000 2 C5_0 C 0.1195013505 0.1264900673 0.0994377977 C3 -0.1201610000 2 H4_0 H 0.1309100002 0.3465416149 0.0311484302 H 0.1201610000 0 H6_0 H 0.0998877358 -0.0691980412 0.1807055141 H 0.1201610000 0 H5_0 H 0.1333290488 0.0525917592 0.0610710505 H 0.1201610000 0 H3_1 H 0.3073609779 -0.2507273197 0.3604221366 H 0.0677642000 0 C1_1 C 0.4476838158 -0.3648827213 0.3779333237 C4 -0.1639421000 3 C11_1 C 0.4761548474 -0.5324924666 0.3602600413 C3 0.0995224000 2 H1_1 H 0.4476852935 -0.3785184043 0.4317087366 H 0.0677642000 0 H2_1 H 0.5676558233 -0.3333579458 0.3562944287 H 0.0677642000 0 S0_1 S 0.5063046234 -0.5574784722 0.2778311402 S2 -0.0456008000 3 C10_1 C 0.4874189082 -0.6827244307 0.4008374870 C3 -0.1193350000 2 C8_1 C 0.5338976256 -0.7714135467 0.2968212389 C3 0.4517458000 2 C9_1 C 0.5211519845 -0.8204559610 0.3658730226 C3 -0.4854364000 2 H8_1 H 0.4724510283 -0.6989698799 0.4546585518 H 0.1201610000 0 N0_1 N 0.5587095929 -0.8773862508 0.2522298705 N -0.5066723000 2 C0_1 C 0.5396864447 -0.9853840583 0.4002183227 C2 0.5043514000 1 C2_1 C 0.5854558210 -0.8549256510 0.1845638726 C3 0.4659746000 2 H0_1 H 0.5687330516 -1.0011946464 0.2712703775 H 0.3325750000 0 N2_1 N 0.5542516689 -1.1182477410 0.4329772769 N -0.4826460000 1 C3_1 C 0.6132676930 -0.9904430598 0.1488659845 C3 -0.3694294000 2 C7_1 C 0.5873238769 -0.7004136594 0.1459744697 C3 -0.1393062000 2 N1_1 N 0.6130988493 -1.1538956278 0.1806955392 N 0.6580224000 2 C4_1 C 0.6409990262 -0.9678222761 0.0795085129 C3 -0.0094750000 2 C6_1 C 0.6155582075 -0.6815367585 0.0778347742 C3 -0.1201610000 2 H7_1 H 0.5704169928 -0.5935666300 0.1695738445 H 0.1201610000 0 O0_1 O 0.6345959396 -1.2645865894 0.1466553635 O1 -0.3770620000 2 O1_1 O 0.5904676438 -1.1825356126 0.2432272683 O1 -0.3770620000 2 C5_1 C 0.6421780925 -0.8151157181 0.0437445474 C3 -0.1201610000 2 H4_1 H 0.6615804023 -1.0754475291 0.0555061747 H 0.1201610000 0 H6_1 H 0.6200584593 -0.5615991940 0.0505918063 H 0.1201610000 0 H5_1 H 0.6658380865 -0.7986149196 -0.0098782213 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_613 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2992137458 _cell_length_b 3.9234476391 _cell_length_c 82.7448300820 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9727073894 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1377962332 -0.1853519460 0.7062601723 S2 -0.0456008000 3 C8_0 C -0.9147955516 -0.0404932631 0.7011318681 C3 0.4517458000 2 C11_0 C -1.1440395635 -0.0514885373 0.7263307556 C3 0.0995224000 2 N0_0 N -0.8084973433 -0.0698099907 0.6863595680 N -0.5066723000 2 C9_0 C -0.8497757007 0.1150649014 0.7146196177 C3 -0.4854364000 2 C1_0 C -1.3104577988 -0.1122634505 0.7383069941 C4 -0.1639421000 3 C10_0 C -0.9819852104 0.1034860901 0.7288287359 C3 -0.1193350000 2 C2_0 C -0.8426602275 -0.2111113738 0.6718979119 C3 0.4659746000 2 H0_0 H -0.6751041298 0.0260166317 0.6855580720 H 0.3325750000 0 C0_0 C -0.6760689691 0.2740917576 0.7137642496 C2 0.5043514000 1 H1_0 H -1.3333939517 -0.3854925420 0.7406394063 H 0.0677642000 0 H2_0 H -1.4353464420 -0.0119648785 0.7338589610 H 0.0677642000 0 H3_0 H -1.2935903684 0.0136612255 0.7498835924 H 0.0677642000 0 H8_0 H -0.9573160788 0.2114715739 0.7404724569 H 0.1201610000 0 C3_0 C -0.7017383369 -0.2086751268 0.6581760966 C3 -0.3694294000 2 C7_0 C -1.0129767792 -0.3631526132 0.6695300640 C3 -0.1393062000 2 N2_0 N -0.5328004399 0.4122453896 0.7128556287 N -0.4826460000 1 N1_0 N -0.5251021900 -0.0500943801 0.6585838566 N 0.6580224000 2 C4_0 C -0.7340972604 -0.3561745134 0.6433206523 C3 -0.0094750000 2 C6_0 C -1.0416790613 -0.5083488879 0.6547960439 C3 -0.1201610000 2 H7_0 H -1.1260354509 -0.3679314154 0.6793809072 H 0.1201610000 0 O0_0 O -0.4125796766 -0.0428971971 0.6459680976 O1 -0.3770620000 2 O1_0 O -0.4869200494 0.0845753522 0.6717098334 O1 -0.3770620000 2 C5_0 C -0.9013193021 -0.5070377750 0.6415765323 C3 -0.1201610000 2 H4_0 H -0.6246557944 -0.3490123921 0.6331949883 H 0.1201610000 0 H6_0 H -1.1746841824 -0.6262225214 0.6536254198 H 0.1201610000 0 H5_0 H -0.9224192555 -0.6209791166 0.6299653715 H 0.1201610000 0 H5_1 H -1.0863284678 -0.0520903119 0.6208649227 H 0.1201610000 0 C5_1 C -1.1088899978 -0.1643963963 0.6092550951 C3 -0.1201610000 2 C4_1 C -1.2763595187 -0.3155717074 0.6076354266 C3 -0.0094750000 2 C6_1 C -0.9700517599 -0.1607440032 0.5959129115 C3 -0.1201610000 2 C3_1 C -1.3104667187 -0.4611008737 0.5927834665 C3 -0.3694294000 2 H4_1 H -1.3846128526 -0.3245264853 0.6178562847 H 0.1201610000 0 C7_1 C -1.0005168025 -0.3037997342 0.5811779821 C3 -0.1393062000 2 H6_1 H -0.8368822364 -0.0426208391 0.5969905786 H 0.1201610000 0 N1_1 N -1.4872176509 -0.6199916587 0.5924884882 N 0.6580224000 2 C2_1 C -1.1711571301 -0.4561178583 0.5789387319 C3 0.4659746000 2 H7_1 H -0.8886935097 -0.2969811473 0.5712200552 H 0.1201610000 0 O0_1 O -1.5267765065 -0.7534192357 0.5793727919 O1 -0.3770620000 2 O1_1 O -1.5985162160 -0.6287257145 0.6051797535 O1 -0.3770620000 2 N0_1 N -1.2072023159 -0.5951681929 0.5644803978 N -0.5066723000 2 C8_1 C -1.1029992819 -0.6212815626 0.5495931156 C3 0.4517458000 2 H0_1 H -1.3405602611 -0.6915445215 0.5653984487 H 0.3325750000 0 S0_1 S -0.8799549442 -0.4778181041 0.5443071653 S2 -0.0456008000 3 C9_1 C -1.1705274478 -0.7716841177 0.5361037522 C3 -0.4854364000 2 C11_1 C -0.8769691194 -0.6050327087 0.5241562791 C3 0.0995224000 2 C0_1 C -1.3446249336 -0.9290857683 0.5369205141 C2 0.5043514000 1 C10_1 C -1.0403488629 -0.7563273937 0.5217773345 C3 -0.1193350000 2 C1_1 C -0.7109072314 -0.5470201083 0.5120929586 C4 -0.1639421000 3 N2_1 N -1.4878269396 -1.0670986549 0.5376796461 N -0.4826460000 1 H8_1 H -1.0691939313 -0.8561082356 0.5100992135 H 0.1201610000 0 H1_1 H -0.7369125620 -0.6411028227 0.5000873306 H 0.0677642000 0 H2_1 H -0.6750246852 -0.2754486004 0.5109851380 H 0.0677642000 0 H3_1 H -0.5898109952 -0.6793957075 0.5157151284 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_614 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2374588777 _cell_length_b 3.9473357286 _cell_length_c 82.3899604103 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.7450113620 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7914756005 0.8531214599 0.2062383433 S2 -0.0456008000 3 C8_0 C -1.0069658320 1.0034934054 0.2012369156 C3 0.4517458000 2 C11_0 C -0.8163536692 0.9849632536 0.2262892032 C3 0.0995224000 2 N0_0 N -1.0907780692 0.9787794529 0.1865392094 N -0.5066723000 2 C9_0 C -1.0930145340 1.1589559887 0.2147469373 C3 -0.4854364000 2 C1_0 C -0.6687790612 0.9185393262 0.2382043379 C4 -0.1639421000 3 C10_0 C -0.9825008851 1.1436191697 0.2288642231 C3 -0.1193350000 2 C2_0 C -1.0346628426 0.8380604804 0.1720558732 C3 0.4659746000 2 H0_0 H -1.2229157502 1.0793604848 0.1857976245 H 0.3325750000 0 C0_0 C -1.2658051298 1.3207590000 0.2139967511 C2 0.5043514000 1 H1_0 H -0.5339968543 1.0096376139 0.2336924473 H 0.0677642000 0 H2_0 H -0.6539851795 0.6465153995 0.2406635944 H 0.0677642000 0 H3_0 H -0.7024850992 1.0481691595 0.2496824565 H 0.0677642000 0 H8_0 H -1.0252373777 1.2509598463 0.2405087259 H 0.1201610000 0 C3_0 C -1.1540806457 0.8496202526 0.1583731593 C3 -0.3694294000 2 C7_0 C -0.8613524694 0.6785968917 0.1696218337 C3 -0.1393062000 2 N2_0 N -1.4081624748 1.4604018964 0.2131367878 N -0.4826460000 1 N1_0 N -1.3300171819 1.0178402565 0.1588628225 N 0.6580224000 2 C4_0 C -1.0999323988 0.7014396068 0.1435055543 C3 -0.0094750000 2 C6_0 C -0.8114704099 0.5313336750 0.1549196371 C3 -0.1201610000 2 H7_0 H -0.7633977508 0.6675133706 0.1794221473 H 0.1201610000 0 O0_0 O -1.4213023319 1.0367925217 0.1462304793 O1 -0.3770620000 2 O1_0 O -1.3890931469 1.1486187852 0.1720672911 O1 -0.3770620000 2 C5_0 C -0.9317126076 0.5390348017 0.1417617177 C3 -0.1201610000 2 H4_0 H -1.1941693598 0.7195458796 0.1334611341 H 0.1201610000 0 H6_0 H -0.6776985458 0.4056401363 0.1537212334 H 0.1201610000 0 H5_0 H -0.8949925523 0.4172652055 0.1302865352 H 0.1201610000 0 H4_1 H -0.7612759870 0.8842809151 0.1177672443 H 0.1201610000 0 C4_1 C -0.6626237082 0.8611248162 0.1076988624 C3 -0.0094750000 2 C3_1 C -0.7119401919 0.9980891334 0.0926574356 C3 -0.3694294000 2 C5_1 C -0.4948897968 0.7010834547 0.1095448512 C3 -0.1201610000 2 N1_1 N -0.8887999817 1.1613673101 0.0920879728 N 0.6580224000 2 C2_1 C -0.5873971788 0.9790434365 0.0788818524 C3 0.4659746000 2 C6_1 C -0.3707715742 0.6818566237 0.0962136296 C3 -0.1201610000 2 H5_1 H -0.4606326076 0.5919811350 0.1212326305 H 0.1201610000 0 O0_1 O -0.9423235643 1.2886656691 0.0788429180 O1 -0.3770620000 2 O1_1 O -0.9870648910 1.1788669042 0.1046983103 O1 -0.3770620000 2 N0_1 N -0.6381507699 1.1129012944 0.0643041413 N -0.5066723000 2 C7_1 C -0.4155357138 0.8189078157 0.0813341247 C3 -0.1393062000 2 H6_1 H -0.2377522343 0.5556296307 0.0974183620 H 0.1201610000 0 C8_1 C -0.5493845742 1.1308908528 0.0494817040 C3 0.4517458000 2 H0_1 H -0.7703656261 1.2146761092 0.0650929069 H 0.3325750000 0 H7_1 H -0.3146123781 0.7994910221 0.0714071439 H 0.1201610000 0 S0_1 S -0.3313161287 0.9820816546 0.0443705942 S2 -0.0456008000 3 C9_1 C -0.6315060884 1.2790607282 0.0359270391 C3 -0.4854364000 2 C11_1 C -0.3498737501 1.1048043459 0.0241971176 C3 0.0995224000 2 C0_1 C -0.8051459637 1.4391543608 0.0366479834 C2 0.5043514000 1 C10_1 C -0.5163025167 1.2583023173 0.0216932097 C3 -0.1193350000 2 C1_1 C -0.1967427292 1.0414735252 0.0121957053 C4 -0.1639421000 3 N2_1 N -0.9480399953 1.5785488717 0.0374200723 N -0.4826460000 1 H8_1 H -0.5577016114 1.3555421827 0.0099792458 H 0.1201610000 0 H1_1 H -0.2369481919 1.1329756087 0.0001952614 H 0.0677642000 0 H2_1 H -0.1632060939 0.7707388628 0.0112358201 H 0.0677642000 0 H3_1 H -0.0696800267 1.1718726783 0.0156892384 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_615 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 5.8412310269 _cell_length_b 5.7549466318 _cell_length_c 35.1670541064 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8685128416 0.7432613778 0.9100903163 S2 -0.0456008000 3 C8_0 C 0.6446374809 0.5590227295 0.8988346438 C3 0.4517458000 2 C11_0 C 0.9464963932 0.5801536002 0.9496735803 C3 0.0995224000 2 N0_0 N 0.4901329982 0.5814073207 0.8698192176 N -0.5066723000 2 C9_0 C 0.6333351636 0.3759277022 0.9251871095 C3 -0.4854364000 2 C1_0 C 1.1391081441 0.6526046757 0.9747468018 C4 -0.1639421000 3 C10_0 C 0.8066205311 0.3914182952 0.9536910708 C3 -0.1193350000 2 C2_0 C 0.4652986407 0.7429493906 0.8415598609 C3 0.4659746000 2 H0_0 H 0.3602707028 0.4577359348 0.8685618941 H 0.3325750000 0 C0_0 C 0.4603871224 0.2056231844 0.9239077273 C2 0.5043514000 1 H1_0 H 1.1402896825 0.5429013925 1.0002418317 H 0.0677642000 0 H2_0 H 1.1230202446 0.8335841052 0.9839628069 H 0.0677642000 0 H3_0 H 1.3061562182 0.6380291927 0.9604869051 H 0.0677642000 0 H8_0 H 0.8262379230 0.2661852216 0.9766094721 H 0.1201610000 0 C3_0 C 0.2743634572 0.7273767840 0.8159172092 C3 -0.3694294000 2 C7_0 C 0.6195706956 0.9284573942 0.8355787765 C3 -0.1393062000 2 N2_0 N 0.3119749048 0.0689131602 0.9224984095 N -0.4826460000 1 N1_0 N 0.1063422571 0.5462457474 0.8182132147 N 0.6580224000 2 C4_0 C 0.2435606265 0.8923837275 0.7868908935 C3 -0.0094750000 2 C6_0 C 0.5873379219 1.0876181458 0.8065586663 C3 -0.1201610000 2 H7_0 H 0.7689579330 0.9481745237 0.8537426618 H 0.1201610000 0 O0_0 O 0.1213083923 0.3927855685 0.8439512332 O1 -0.3770620000 2 O1_0 O -0.0544048312 0.5433436840 0.7947683713 O1 -0.3770620000 2 C5_0 C 0.3984091198 1.0711310534 0.7819905435 C3 -0.1201610000 2 H4_0 H 0.0961576897 0.8743308090 0.7683026048 H 0.1201610000 0 H6_0 H 0.7118949130 1.2272115958 0.8031446926 H 0.1201610000 0 H5_0 H 0.3729191440 1.1967769913 0.7592384034 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_616 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 15.4721745855 _cell_length_b 5.2355602402 _cell_length_c 15.7828522573 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.3713097524 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1265469174 0.8138639482 -0.1790544729 S2 -0.0456008000 3 C8_0 C 0.2313073602 0.7830069920 -0.1949242498 C3 0.4517458000 2 C11_0 C 0.1475849406 0.5576561776 -0.1048491600 C3 0.0995224000 2 N0_0 N 0.2651140845 0.9301810305 -0.2486388194 N -0.5066723000 2 C9_0 C 0.2810886590 0.5803128215 -0.1429464421 C3 -0.4854364000 2 C1_0 C 0.0784809037 0.4765473341 -0.0633107186 C4 -0.1639421000 3 C10_0 C 0.2321471429 0.4543827285 -0.0926184437 C3 -0.1193350000 2 C2_0 C 0.2268328356 1.1225961784 -0.3078010690 C3 0.4659746000 2 H0_0 H 0.3310220178 0.8900265559 -0.2477673233 H 0.3325750000 0 C0_0 C 0.3687433494 0.5088002608 -0.1428253509 C2 0.5043514000 1 H1_0 H 0.0117428415 0.4391422397 -0.1143715459 H 0.0677642000 0 H2_0 H 0.0679661221 0.6233135964 -0.0178993712 H 0.0677642000 0 H3_0 H 0.1017096927 0.3001940837 -0.0250789251 H 0.0677642000 0 H8_0 H 0.2590919664 0.2919832148 -0.0487897495 H 0.1201610000 0 C3_0 C 0.2808990804 1.2564062198 -0.3519818314 C3 -0.3694294000 2 C7_0 C 0.1350058369 1.2031201862 -0.3277305683 C3 -0.1393062000 2 N2_0 N 0.4415951385 0.4506750765 -0.1436633266 N -0.4826460000 1 N1_0 N 0.3744058769 1.1899295154 -0.3400158702 N 0.6580224000 2 C4_0 C 0.2438233319 1.4626424778 -0.4097105967 C3 -0.0094750000 2 C6_0 C 0.0998551878 1.4059306376 -0.3849721450 C3 -0.1201610000 2 H7_0 H 0.0898822929 1.1051856544 -0.2982851247 H 0.1201610000 0 O0_0 O 0.4087802207 0.9919174323 -0.2953191907 O1 -0.3770620000 2 O1_0 O 0.4194780000 1.3260439799 -0.3750428007 O1 -0.3770620000 2 C5_0 C 0.1541395774 1.5384956550 -0.4263542852 C3 -0.1201610000 2 H4_0 H 0.2884589238 1.5602808030 -0.4399434590 H 0.1201610000 0 H6_0 H 0.0292124465 1.4639341987 -0.3965415480 H 0.1201610000 0 H5_0 H 0.1260285569 1.6987636328 -0.4709809206 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_617 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.8813093893 _cell_length_b 7.3180976251 _cell_length_c 41.2532143502 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1893738515 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5772420644 0.9017171787 -0.3416697912 S2 -0.0456008000 3 C8_0 C -0.4276382881 0.6863934479 -0.3315700779 C3 0.4517458000 2 C11_0 C -0.4598382345 0.8746227412 -0.3821281137 C3 0.0995224000 2 N0_0 N -0.4738934937 0.6047683467 -0.3017054307 N -0.5066723000 2 C9_0 C -0.2886966645 0.5983147361 -0.3587941559 C3 -0.4854364000 2 C1_0 C -0.5177316476 1.0233441068 -0.4061288496 C4 -0.1639421000 3 C10_0 C -0.3127754335 0.7070156710 -0.3874645955 C3 -0.1193350000 2 C2_0 C -0.4953669494 0.6881051500 -0.2719110596 C3 0.4659746000 2 H0_0 H -0.5385925351 0.4680286170 -0.3009052194 H 0.3325750000 0 C0_0 C -0.1302230097 0.4252993855 -0.3573186159 C2 0.5043514000 1 H1_0 H -0.7934528703 1.0455418652 -0.4102258186 H 0.0677642000 0 H2_0 H -0.3933926695 0.9882944064 -0.4293804523 H 0.0677642000 0 H3_0 H -0.4114182145 1.1534865434 -0.3976500165 H 0.0677642000 0 H8_0 H -0.2153233755 0.6631990570 -0.4110550665 H 0.1201610000 0 C3_0 C -0.6418644432 0.5959176283 -0.2443983229 C3 -0.3694294000 2 C7_0 C -0.3700077125 0.8669651337 -0.2669770037 C3 -0.1393062000 2 N2_0 N 0.0098073007 0.2837196409 -0.3561325298 N -0.4826460000 1 N1_0 N -0.7779399359 0.4139436058 -0.2464796064 N 0.6580224000 2 C4_0 C -0.6659904138 0.6838245777 -0.2141326646 C3 -0.0094750000 2 C6_0 C -0.3913361552 0.9501603857 -0.2369272071 C3 -0.1201610000 2 H7_0 H -0.2461544013 0.9391903039 -0.2870537570 H 0.1201610000 0 O0_0 O -0.7364425287 0.3237377362 -0.2724025553 O1 -0.3770620000 2 O1_0 O -0.9368226133 0.3487458935 -0.2226396017 O1 -0.3770620000 2 C5_0 C -0.5427256849 0.8593325798 -0.2102968855 C3 -0.1201610000 2 H4_0 H -0.7864048937 0.6103437428 -0.1940458435 H 0.1201610000 0 H6_0 H -0.2826748939 1.0865234415 -0.2341011790 H 0.1201610000 0 H5_0 H -0.5629902127 0.9245366199 -0.1866436818 H 0.1201610000 0 H8_1 H -0.7054498773 0.7245760079 -0.4482755606 H 0.1201610000 0 C10_1 C -0.8007737490 0.6830516062 -0.4718196652 C3 -0.1193350000 2 C9_1 C -0.7747260673 0.7947469762 -0.5001005293 C3 -0.4854364000 2 C11_1 C -0.9523843560 0.5172464776 -0.4772528532 C3 0.0995224000 2 C0_1 C -0.6157882791 0.9674472496 -0.5014990492 C2 0.5043514000 1 C8_1 C -0.9158390663 0.7102985671 -0.5274452588 C3 0.4517458000 2 S0_1 S -1.0666626027 0.4948429102 -0.5176428076 S2 -0.0456008000 3 C1_1 C -1.0231670602 0.3680971911 -0.4534921218 C4 -0.1639421000 3 N2_1 N -0.4785544213 1.1098247611 -0.5032940375 N -0.4826460000 1 N0_1 N -0.9249190152 0.7953732039 -0.5570158567 N -0.5066723000 2 H1_1 H -0.9039373515 0.4010739887 -0.4302275012 H 0.0677642000 0 H2_1 H -0.9195410303 0.2370667295 -0.4620994623 H 0.0677642000 0 H3_1 H -1.3009494479 0.3488951142 -0.4493779918 H 0.0677642000 0 C2_1 C -1.0432129810 0.7409834515 -0.5865864002 C3 0.4659746000 2 H0_1 H -0.8241270967 0.9267124390 -0.5581557207 H 0.3325750000 0 C3_1 C -1.0147837019 0.8621341141 -0.6138791043 C3 -0.3694294000 2 C7_1 C -1.1954417920 0.5686113094 -0.5921821193 C3 -0.1393062000 2 N1_1 N -0.8628662351 1.0403907478 -0.6117953052 N 0.6580224000 2 C4_1 C -1.1293432950 0.8077002854 -0.6445824535 C3 -0.0094750000 2 C6_1 C -1.3105816005 0.5187341206 -0.6225318000 C3 -0.1201610000 2 H7_1 H -1.2240275284 0.4709077840 -0.5724738096 H 0.1201610000 0 O0_1 O -0.8465778675 1.1381686547 -0.6365374566 O1 -0.3770620000 2 O1_1 O -0.7447730417 1.0956713726 -0.5849912369 O1 -0.3770620000 2 C5_1 C -1.2766584249 0.6379650615 -0.6490765317 C3 -0.1201610000 2 H4_1 H -1.0955361576 0.9028878030 -0.6646106100 H 0.1201610000 0 H6_1 H -1.4299738743 0.3850485050 -0.6255441495 H 0.1201610000 0 H5_1 H -1.3629684232 0.5980495016 -0.6730320377 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_618 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2424531635 _cell_length_b 3.9498496023 _cell_length_c 82.3604967333 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.8303127166 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7105737748 -0.2023478105 0.7060143892 S2 -0.0456008000 3 C8_0 C -0.4951667846 -0.0494880005 0.7013752006 C3 0.4517458000 2 C11_0 C -0.6865993254 -0.0745765340 0.7261889806 C3 0.0995224000 2 N0_0 N -0.4091027715 -0.0696284730 0.6868432191 N -0.5066723000 2 C9_0 C -0.4101073473 0.1038682090 0.7150625355 C3 -0.4854364000 2 C1_0 C -0.8334953778 -0.1437541023 0.7380001280 C4 -0.1639421000 3 C10_0 C -0.5209121760 0.0845854524 0.7290370911 C3 -0.1193350000 2 C2_0 C -0.4615927959 -0.2034383711 0.6720652279 C3 0.4659746000 2 H0_0 H -0.2763231569 0.0298314310 0.6865656730 H 0.3325750000 0 C0_0 C -0.2378002064 0.2668733030 0.7144140941 C2 0.5043514000 1 H1_0 H -0.8489293962 -0.4162774976 0.7402300558 H 0.0677642000 0 H2_0 H -0.9682427651 -0.0499515422 0.7335345810 H 0.0677642000 0 H3_0 H -0.7983728475 -0.0185177082 0.7495938169 H 0.0677642000 0 H8_0 H -0.4789970187 0.1897110593 0.7407883618 H 0.1201610000 0 C3_0 C -0.3387372539 -0.1819936995 0.6587691099 C3 -0.3694294000 2 C7_0 C -0.6337439459 -0.3631434515 0.6689124679 C3 -0.1393062000 2 N2_0 N -0.0957482613 0.4063591916 0.7134437517 N -0.4826460000 1 N1_0 N -0.1654209125 -0.0068290478 0.6599528480 N 0.6580224000 2 C4_0 C -0.3875321631 -0.3232336506 0.6435562147 C3 -0.0094750000 2 C6_0 C -0.6793232427 -0.4997831834 0.6538240991 C3 -0.1201610000 2 H7_0 H -0.7340789827 -0.3813454841 0.6784240070 H 0.1201610000 0 O0_0 O -0.0750771023 0.0331575695 0.6474481505 O1 -0.3770620000 2 O1_0 O -0.1077263363 0.1098411169 0.6735423267 O1 -0.3770620000 2 C5_0 C -0.5552892915 -0.4836770757 0.6410546245 C3 -0.1201610000 2 H4_0 H -0.2888055160 -0.3016629856 0.6339351142 H 0.1201610000 0 H6_0 H -0.8129842112 -0.6236682093 0.6520248214 H 0.1201610000 0 H5_0 H -0.5910338909 -0.5947323480 0.6292736941 H 0.1201610000 0 H1_1 H -0.9080250417 -0.0678353044 0.6242934099 H 0.0677642000 0 C1_1 C -0.8756284813 -0.1668655921 0.6122918541 C4 -0.1639421000 3 C11_1 C -1.0296522867 -0.0858334714 0.6005251910 C3 0.0995224000 2 H2_1 H -0.8556153675 -0.4417317289 0.6132860353 H 0.0677642000 0 H3_1 H -0.7442974901 -0.0594069387 0.6084404364 H 0.0677642000 0 S0_1 S -1.0182053400 -0.2031757132 0.5802395776 S2 -0.0456008000 3 C10_1 C -1.1931888544 0.0735494780 0.6034027804 C3 -0.1193350000 2 C8_1 C -1.2359948248 -0.0466257755 0.5755408583 C3 0.4517458000 2 C9_1 C -1.3124579169 0.1003908206 0.5893274893 C3 -0.4854364000 2 H8_1 H -1.2276297348 0.1722503010 0.6152629805 H 0.1201610000 0 N0_1 N -1.3292706395 -0.0577919742 0.5608188858 N -0.5066723000 2 C0_1 C -1.4856146848 0.2619351960 0.5887621078 C2 0.5043514000 1 C2_1 C -1.2838063666 -0.1882707109 0.5460568959 C3 0.4659746000 2 H0_1 H -1.4607610754 0.0474226212 0.5602950406 H 0.3325750000 0 N2_1 N -1.6290187720 0.3993940035 0.5878967897 N -0.4826460000 1 C3_1 C -1.4119978172 -0.1625035352 0.5324580896 C3 -0.3694294000 2 C7_1 C -1.1139094326 -0.3509722003 0.5432397818 C3 -0.1393062000 2 N1_1 N -1.5877465105 0.0029149847 0.5333833689 N 0.6580224000 2 C4_1 C -1.3674554372 -0.2935392620 0.5172166501 C3 -0.0094750000 2 C6_1 C -1.0738788657 -0.4820359551 0.5281532970 C3 -0.1201610000 2 H7_1 H -1.0105535754 -0.3769009003 0.5530274650 H 0.1201610000 0 O0_1 O -1.6899049285 0.0231676860 0.5209290378 O1 -0.3770620000 2 O1_1 O -1.6359629310 0.1291285893 0.5467624945 O1 -0.3770620000 2 C5_1 C -1.2009575284 -0.4541192619 0.5149720659 C3 -0.1201610000 2 H4_1 H -1.4680575123 -0.2618351389 0.5072757552 H 0.1201610000 0 H6_1 H -0.9421192879 -0.6104740326 0.5266995789 H 0.1201610000 0 H5_1 H -1.1702479654 -0.5583894157 0.5031237486 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_619 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 16.8710311553 _cell_length_b 17.8097256433 _cell_length_c 3.9336440483 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0860132211 0.5912007828 0.9572752457 S2 -0.0456008000 3 C8_0 C -0.1697434939 0.6442051468 0.8764938461 C3 0.4517458000 2 C11_0 C -0.0229575465 0.6560011500 0.7664958733 C3 0.0995224000 2 N0_0 N -0.2462974864 0.6290557715 0.9708333063 N -0.5066723000 2 C9_0 C -0.1482830654 0.7095369071 0.6983416468 C3 -0.4854364000 2 C1_0 C 0.0638878717 0.6411911625 0.7501621104 C4 -0.1639421000 3 C10_0 C -0.0648316145 0.7157548318 0.6429213638 C3 -0.1193350000 2 C2_0 C -0.2793178235 0.5704461295 1.1468044777 C3 0.4659746000 2 H0_0 H -0.2882866433 0.6700065982 0.9171735849 H 0.3325750000 0 C0_0 C -0.2054867939 0.7598020087 0.5706020107 C2 0.5043514000 1 H1_0 H 0.0766763928 0.5868682342 0.6285219181 H 0.0677642000 0 H2_0 H 0.0913920384 0.6409435470 1.0035199706 H 0.0677642000 0 H3_0 H 0.0933440076 0.6851918103 0.6023615307 H 0.0677642000 0 H8_0 H -0.0374184001 0.7627555866 0.5104157550 H 0.1201610000 0 C3_0 C -0.3619181983 0.5713997517 1.2332162732 C3 -0.3694294000 2 C7_0 C -0.2355717717 0.5070865507 1.2534332348 C3 -0.1393062000 2 N2_0 N -0.2546205428 0.7987505641 0.4555853859 N -0.4826460000 1 N1_0 N -0.4132104691 0.6329564223 1.1486194187 N 0.6580224000 2 C4_0 C -0.3965946765 0.5106659277 1.4068589238 C3 -0.0094750000 2 C6_0 C -0.2707055225 0.4482504356 1.4268840891 C3 -0.1201610000 2 H7_0 H -0.1727528085 0.5036367167 1.1954208853 H 0.1201610000 0 O0_0 O -0.3863416610 0.6870040962 0.9736046960 O1 -0.3770620000 2 O1_0 O -0.4833202664 0.6320087128 1.2494549364 O1 -0.3770620000 2 C5_0 C -0.3520571220 0.4491373587 1.5015929840 C3 -0.1201610000 2 H4_0 H -0.4595012217 0.5140662820 1.4648078293 H 0.1201610000 0 H6_0 H -0.2350831066 0.4003213226 1.5054184872 H 0.1201610000 0 H5_0 H -0.3798124463 0.4024945220 1.6344829156 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_620 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.3229624028 _cell_length_b 3.8812378811 _cell_length_c 41.2672469124 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.8367876030 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2200425632 0.7424167035 0.5879383362 S2 -0.0456008000 3 C8_0 C -0.0069082801 0.8924524399 0.5977237540 C3 0.4517458000 2 C11_0 C -0.1892182273 0.8625254245 0.5475282250 C3 0.0995224000 2 N0_0 N 0.0718884831 0.8793819204 0.6272973236 N -0.5066723000 2 C9_0 C 0.0831600437 1.0376344222 0.5703583998 C3 -0.4854364000 2 C1_0 C -0.3330723345 0.7946035278 0.5237519041 C4 -0.1639421000 3 C10_0 C -0.0225002338 1.0154095256 0.5420803881 C3 -0.1193350000 2 C2_0 C 0.0112943044 0.7571807411 0.6568975096 C3 0.4659746000 2 H0_0 H 0.2028663036 0.9801786357 0.6284115205 H 0.3325750000 0 C0_0 C 0.2554526212 1.1964723219 0.5717153762 C2 0.5043514000 1 H1_0 H -0.3506102505 0.5173792581 0.5195630707 H 0.0677642000 0 H2_0 H -0.2955850378 0.9181833434 0.5005041723 H 0.0677642000 0 H3_0 H -0.4661157216 0.8954453624 0.5323941988 H 0.0677642000 0 H8_0 H 0.0238654584 1.1144003911 0.5185266132 H 0.1201610000 0 C3_0 C 0.1265725562 0.7820957412 0.6841904717 C3 -0.3694294000 2 C7_0 C -0.1621414589 0.6041115651 0.6625263057 C3 -0.1393062000 2 N2_0 N 0.3973763844 1.3334524401 0.5734639692 N -0.4826460000 1 N1_0 N 0.3051098898 0.9344562038 0.6820752039 N 0.6580224000 2 C4_0 C 0.0656838627 0.6634094437 0.7149229361 C3 -0.0094750000 2 C6_0 C -0.2184189246 0.4849682527 0.6929066189 C3 -0.1201610000 2 H7_0 H -0.2555787654 0.5780686916 0.6428167765 H 0.1201610000 0 O0_0 O 0.3977577295 0.9467917268 0.7067945402 O1 -0.3770620000 2 O1_0 O 0.3658235246 1.0569475237 0.6552646715 O1 -0.3770620000 2 C5_0 C -0.1048852478 0.5154579856 0.7194505950 C3 -0.1201610000 2 H4_0 H 0.1565860469 0.6946098712 0.7349454437 H 0.1201610000 0 H6_0 H -0.3526466968 0.3651108747 0.6959455446 H 0.1201610000 0 H5_0 H -0.1498342042 0.4259776406 0.7434294733 H 0.1201610000 0 H4_1 H -0.3626277368 0.9989647736 0.7644176960 H 0.1201610000 0 C4_1 C -0.4405953399 1.1167247887 0.7844600860 C3 -0.0094750000 2 C3_1 C -0.3594579693 1.1375176851 0.8147506422 C3 -0.3694294000 2 C5_1 C -0.6152330032 1.2399712722 0.7805427332 C3 -0.1201610000 2 N1_1 N -0.1778896430 1.0016171680 0.8169199105 N 0.6580224000 2 C2_1 C -0.4577566894 1.2804935399 0.8422045147 C3 0.4659746000 2 C6_1 C -0.7120070942 1.3877772991 0.8071164908 C3 -0.1201610000 2 H5_1 H -0.6751493670 1.2224433653 0.7568708022 H 0.1201610000 0 O0_1 O -0.1075378183 0.8451804447 0.7931511691 O1 -0.3770620000 2 O1_1 O -0.0933553112 1.0409157893 0.8428459406 O1 -0.3770620000 2 N0_1 N -0.3811260953 1.2988450809 0.8719815084 N -0.5066723000 2 C7_1 C -0.6354975759 1.4058083961 0.8371926540 C3 -0.1393062000 2 H6_1 H -0.8477651329 1.4962428995 0.8042259122 H 0.1201610000 0 C8_1 C -0.4692817059 1.3393381381 0.9018416941 C3 0.4517458000 2 H0_1 H -0.2442383370 1.2348106963 0.8712319928 H 0.3325750000 0 H7_1 H -0.7121850565 1.5270596137 0.8572253226 H 0.1201610000 0 S0_1 S -0.6866998423 1.1879673586 0.9118504692 S2 -0.0456008000 3 C9_1 C -0.3872198372 1.4730656308 0.9291379897 C3 -0.4854364000 2 C11_1 C -0.6684323497 1.2976388360 0.9523648011 C3 0.0995224000 2 C0_1 C -0.2139980156 1.6316932007 0.9277734767 C2 0.5043514000 1 C10_1 C -0.5020639040 1.4434065141 0.9577900980 C3 -0.1193350000 2 C1_1 C -0.8223244565 1.2353920725 0.9763272321 C4 -0.1639421000 3 N2_1 N -0.0722484695 1.7718710222 0.9266626596 N -0.4826460000 1 H8_1 H -0.4633047746 1.5358509234 0.9814400765 H 0.1201610000 0 H1_1 H -0.9505575198 1.3429547510 0.9678267844 H 0.0677642000 0 H2_1 H -0.7924852713 1.3560502343 0.9996069560 H 0.0677642000 0 H3_1 H -0.8453501570 0.9589758481 0.9803888946 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_621 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 8.3469689037 _cell_length_b 13.2138090453 _cell_length_c 22.0590572340 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.2013113847 0.4068491584 0.6159570622 S2 -0.0456008000 3 C8_0 C 1.3757622857 0.3933767363 0.5748086293 C3 0.4517458000 2 C11_0 C 1.3037074589 0.4257788494 0.6836213002 C3 0.0995224000 2 N0_0 N 1.3905210636 0.3742718609 0.5141029915 N -0.5066723000 2 C9_0 C 1.5093609468 0.4035933536 0.6131200425 C3 -0.4854364000 2 C1_0 C 1.2131864946 0.4439368257 0.7409086160 C4 -0.1639421000 3 C10_0 C 1.4657555833 0.4214388387 0.6747763149 C3 -0.1193350000 2 C2_0 C 1.2801725022 0.3664779496 0.4683398098 C3 0.4659746000 2 H0_0 H 1.5060909510 0.3647948152 0.4976087872 H 0.3325750000 0 C0_0 C 1.6673240689 0.3961384478 0.5912716431 C2 0.5043514000 1 H1_0 H 1.2977501684 0.4515661023 0.7787577501 H 0.0677642000 0 H2_0 H 1.1313089705 0.3809644006 0.7511254286 H 0.0677642000 0 H3_0 H 1.1414634397 0.5136780259 0.7387676157 H 0.0677642000 0 H8_0 H 1.5530422453 0.4305489950 0.7109634973 H 0.1201610000 0 C3_0 C 1.3327750782 0.3531535823 0.4068682521 C3 -0.3694294000 2 C7_0 C 1.1133442409 0.3720258258 0.4782240346 C3 -0.1393062000 2 N2_0 N 1.7971661665 0.3901788633 0.5714233628 N -0.4826460000 1 N1_0 N 1.4982460537 0.3441332608 0.3907637495 N 0.6580224000 2 C4_0 C 1.2210518870 0.3465829805 0.3592983904 C3 -0.0094750000 2 C6_0 C 1.0056230241 0.3647815343 0.4308329086 C3 -0.1201610000 2 H7_0 H 1.0648486044 0.3819179926 0.5235677859 H 0.1201610000 0 O0_0 O 1.5370599248 0.3363410073 0.3363488804 O1 -0.3770620000 2 O1_0 O 1.6036025650 0.3442682907 0.4322598137 O1 -0.3770620000 2 C5_0 C 1.0587321166 0.3522228599 0.3708224423 C3 -0.1201610000 2 H4_0 H 1.2654287415 0.3348558399 0.3135236330 H 0.1201610000 0 H6_0 H 0.8777563690 0.3679254869 0.4405763391 H 0.1201610000 0 H5_0 H 0.9737214105 0.3443319981 0.3337184895 H 0.1201610000 0 H6_1 H 1.1081418605 0.6492955597 0.6202572302 H 0.1201610000 0 C6_1 C 0.9807416017 0.6537280365 0.6305566939 C3 -0.1201610000 2 C5_1 C 0.9298920161 0.6718149548 0.6903888405 C3 -0.1201610000 2 C7_1 C 0.8714730150 0.6420292735 0.5840406315 C3 -0.1393062000 2 C4_1 C 0.7680174291 0.6782606811 0.7026448125 C3 -0.0094750000 2 H5_1 H 1.0163439005 0.6812814455 0.7269080208 H 0.1201610000 0 C2_1 C 0.7049442818 0.6490981793 0.5944331401 C3 0.4659746000 2 H7_1 H 0.9184895100 0.6272466885 0.5389477793 H 0.1201610000 0 C3_1 C 0.6545210920 0.6678895686 0.6557659679 C3 -0.3694294000 2 H4_1 H 0.7248177535 0.6921711125 0.7484036068 H 0.1201610000 0 N0_1 N 0.5933183525 0.6380734137 0.5494704455 N -0.5066723000 2 N1_1 N 0.4897435516 0.6771701948 0.6724302442 N 0.6580224000 2 C8_1 C 0.6066381121 0.6198537717 0.4886069711 C3 0.4517458000 2 H0_1 H 0.4780516686 0.6471035364 0.5663212220 H 0.3325750000 0 O0_1 O 0.4528852596 0.6924785733 0.7265336952 O1 -0.3770620000 2 O1_1 O 0.3824220745 0.6703755967 0.6318070215 O1 -0.3770620000 2 S0_1 S 0.7795855143 0.6064496574 0.4465547947 S2 -0.0456008000 3 C9_1 C 0.4718768748 0.6093697525 0.4509608793 C3 -0.4854364000 2 C11_1 C 0.6749761257 0.5867619605 0.3794562595 C3 0.0995224000 2 C0_1 C 0.3143619742 0.6184454921 0.4730260446 C2 0.5043514000 1 C10_1 C 0.5133415104 0.5905242257 0.3892818676 C3 -0.1193350000 2 C1_1 C 0.7625947502 0.5714950536 0.3211610233 C4 -0.1639421000 3 N2_1 N 0.1845844786 0.6263404548 0.4926938563 N -0.4826460000 1 H8_1 H 0.4245857544 0.5804113477 0.3537610861 H 0.1201610000 0 H1_1 H 0.8027987969 0.6441418269 0.3019260383 H 0.0677642000 0 H2_1 H 0.6833777949 0.5345259289 0.2881620354 H 0.0677642000 0 H3_1 H 0.8682896248 0.5228747460 0.3271080265 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_622 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6900568895 _cell_length_b 41.2670270962 _cell_length_c 8.5168373383 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.4158041925 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1145152696 0.0915946445 0.4718205392 S2 -0.0456008000 3 C8_0 C -0.9629445863 0.0829002147 0.2513201064 C3 0.4517458000 2 C11_0 C -1.1582796102 0.0509632120 0.5303354990 C3 0.0995224000 2 N0_0 N -0.8588190126 0.1048314972 0.1202336449 N -0.5066723000 2 C9_0 C -0.9533017781 0.0492503809 0.2241982639 C3 -0.4854364000 2 C1_0 C -1.2852308578 0.0417617477 0.7186144611 C4 -0.1639421000 3 C10_0 C -1.0641463682 0.0316200512 0.3845885466 C3 -0.1193350000 2 C2_0 C -0.8632962955 0.1380584342 0.1180316857 C3 0.4659746000 2 H0_0 H -0.7524641422 0.0956947154 0.0011027168 H 0.3325750000 0 C0_0 C -0.8514860514 0.0346126393 0.0564661448 C2 0.5043514000 1 H1_0 H -1.2379366846 0.0539936442 0.8069548810 H 0.0677642000 0 H2_0 H -1.2779334913 0.0155069115 0.7347098471 H 0.0677642000 0 H3_0 H -1.4395484643 0.0480649053 0.7624062545 H 0.0677642000 0 H8_0 H -1.0738299188 0.0053209915 0.3893185016 H 0.1201610000 0 C3_0 C -0.7237176767 0.1557617789 -0.0331576049 C3 -0.3694294000 2 C7_0 C -1.0031300501 0.1565657206 0.2600157873 C3 -0.1393062000 2 N2_0 N -0.7699599402 0.0222363746 -0.0828655602 N -0.4826460000 1 N1_0 N -0.5722698627 0.1401810044 -0.1853278440 N 0.6580224000 2 C4_0 C -0.7284312812 0.1897819407 -0.0373298609 C3 -0.0094750000 2 C6_0 C -1.0031212021 0.1900986200 0.2535340238 C3 -0.1201610000 2 H7_0 H -1.1173243608 0.1446091378 0.3756163426 H 0.1201610000 0 O0_0 O -0.5608867431 0.1094500058 -0.1887094007 O1 -0.3770620000 2 O1_0 O -0.4529535591 0.1568486881 -0.3109384721 O1 -0.3770620000 2 C5_0 C -0.8655995742 0.2070452104 0.1051475718 C3 -0.1201610000 2 H4_0 H -0.6219996948 0.2019760109 -0.1562868827 H 0.1201610000 0 H6_0 H -1.1148649643 0.2032591839 0.3660972997 H 0.1201610000 0 H5_0 H -0.8638243931 0.2333966397 0.1015940954 H 0.1201610000 0 N1_1 N -0.8260209150 0.1052463269 0.6540884306 N 0.6580224000 2 O0_1 O -0.8384168482 0.1359717657 0.6558088045 O1 -0.3770620000 2 O1_1 O -0.9453592525 0.0886842168 0.7804416768 O1 -0.3770620000 2 C3_1 C -0.6738519603 0.0895088307 0.5032979781 C3 -0.3694294000 2 C2_1 C -0.5365976946 0.1069321094 0.3497048626 C3 0.4659746000 2 C4_1 C -0.6647810907 0.0555638018 0.5118475117 C3 -0.0094750000 2 N0_1 N -0.5414327861 0.1401030459 0.3463565756 N -0.5066723000 2 C7_1 C -0.3989856852 0.0882270067 0.2072351834 C3 -0.1393062000 2 C5_1 C -0.5272668561 0.0381780507 0.3703326644 C3 -0.1201610000 2 H4_1 H -0.7668043832 0.0437797240 0.6344412231 H 0.1201610000 0 C8_1 C -0.4390299898 0.1621045152 0.2152169314 C3 0.4517458000 2 H0_1 H -0.6481184459 0.1492603901 0.4655116497 H 0.3325750000 0 C6_1 C -0.3955611675 0.0547763202 0.2173470004 C3 -0.1201610000 2 H7_1 H -0.2888624813 0.1000333931 0.0885284147 H 0.1201610000 0 H5_1 H -0.5180331222 0.0119395076 0.3763129266 H 0.1201610000 0 S0_1 S -0.2821515258 0.1538737737 -0.0045955542 S2 -0.0456008000 3 C9_1 C -0.4555271087 0.1957488364 0.2431192956 C3 -0.4854364000 2 H6_1 H -0.2861066272 0.0410470844 0.1062375387 H 0.1201610000 0 C11_1 C -0.2474076521 0.1946696438 -0.0618400425 C3 0.0995224000 2 C0_1 C -0.5558515825 0.2098225584 0.4122005804 C2 0.5043514000 1 C10_1 C -0.3485756679 0.2137629440 0.0836081855 C3 -0.1193350000 2 C1_1 C -0.1199053258 0.2045144255 -0.2489203534 C4 -0.1639421000 3 N2_1 N -0.6325015451 0.2214467942 0.5538708846 N -0.4826460000 1 H8_1 H -0.3519956504 0.2400904709 0.0787899492 H 0.1201610000 0 H1_1 H 0.0365785724 0.2033904393 -0.2835984457 H 0.0677642000 0 H2_1 H -0.1435632102 0.1889568617 -0.3418182165 H 0.0677642000 0 H3_1 H -0.1540039091 0.2296058075 -0.2680160190 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_623 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 8.3486804518 _cell_length_b 13.1790913648 _cell_length_c 22.0691775451 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.1973877433 0.4074989965 0.6176705820 S2 -0.0456008000 3 C8_0 C 1.3718583523 0.3939287815 0.5765857084 C3 0.4517458000 2 C11_0 C 1.2996859702 0.4270682592 0.6852712399 C3 0.0995224000 2 N0_0 N 1.3866963778 0.3744596649 0.5159411595 N -0.5066723000 2 C9_0 C 1.5054028565 0.4043749767 0.6148979415 C3 -0.4854364000 2 C1_0 C 1.2091214092 0.4460432393 0.7424235286 C4 -0.1639421000 3 C10_0 C 1.4617262110 0.4226397945 0.6764838095 C3 -0.1193350000 2 C2_0 C 1.2764805272 0.3667872066 0.4702048993 C3 0.4659746000 2 H0_0 H 1.5022336878 0.3649010769 0.4994870441 H 0.3325750000 0 C0_0 C 1.6633989688 0.3967970389 0.5931371631 C2 0.5043514000 1 H1_0 H 1.2934760688 0.4528700601 0.7803689159 H 0.0677642000 0 H2_0 H 1.1256306577 0.3837253396 0.7525090629 H 0.0677642000 0 H3_0 H 1.1391095787 0.5166373142 0.7402143496 H 0.0677642000 0 H8_0 H 1.5489693009 0.4319477779 0.7126392921 H 0.1201610000 0 C3_0 C 1.3290463726 0.3538512581 0.4087498065 C3 -0.3694294000 2 C7_0 C 1.1096934039 0.3721765234 0.4800803897 C3 -0.1393062000 2 N2_0 N 1.7933000381 0.3906783437 0.5733902480 N -0.4826460000 1 N1_0 N 1.4946553236 0.3451255275 0.3925733406 N 0.6580224000 2 C4_0 C 1.2173832420 0.3474780288 0.3611839776 C3 -0.0094750000 2 C6_0 C 1.0019818462 0.3651059483 0.4326582410 C3 -0.1201610000 2 H7_0 H 1.0610969474 0.3817780059 0.5254132343 H 0.1201610000 0 O0_0 O 1.5335070657 0.3389959564 0.3381035454 O1 -0.3770620000 2 O1_0 O 1.5998398249 0.3439224322 0.4340873514 O1 -0.3770620000 2 C5_0 C 1.0550641714 0.3529399035 0.3726762540 C3 -0.1201610000 2 H4_0 H 1.2618356761 0.3359655156 0.3154371710 H 0.1201610000 0 H6_0 H 0.8741464383 0.3680796129 0.4423848130 H 0.1201610000 0 H5_0 H 0.9700894635 0.3452226277 0.3355722959 H 0.1201610000 0 H6_1 H 1.1076353561 0.6517146675 0.6226018976 H 0.1201610000 0 C6_1 C 0.9801485774 0.6560142072 0.6326944578 C3 -0.1201610000 2 C5_1 C 0.9286764645 0.6745484815 0.6923415353 C3 -0.1201610000 2 C7_1 C 0.8714238143 0.6436796719 0.5860661859 C3 -0.1393062000 2 C4_1 C 0.7666980163 0.6806279161 0.7043613781 C3 -0.0094750000 2 H5_1 H 1.0146984595 0.6844505906 0.7289390326 H 0.1201610000 0 C2_1 C 0.7047605824 0.6505563734 0.5961934327 C3 0.4659746000 2 H7_1 H 0.9190477350 0.6285170239 0.5411190385 H 0.1201610000 0 C3_1 C 0.6537045246 0.6696494651 0.6573873002 C3 -0.3694294000 2 H4_1 H 0.7228981123 0.6948345997 0.7499759612 H 0.1201610000 0 N0_1 N 0.5937192655 0.6391271380 0.5511506018 N -0.5066723000 2 N1_1 N 0.4885749749 0.6785201033 0.6738680906 N 0.6580224000 2 C8_1 C 0.6076854131 0.6203947992 0.4903918806 C3 0.4517458000 2 H0_1 H 0.4782814434 0.6480740188 0.5678145899 H 0.3325750000 0 O0_1 O 0.4511608389 0.6937783969 0.7279380757 O1 -0.3770620000 2 O1_1 O 0.3817606573 0.6714278717 0.6330728112 O1 -0.3770620000 2 S0_1 S 0.7809754162 0.6073655934 0.4485760906 S2 -0.0456008000 3 C9_1 C 0.4733291612 0.6093752584 0.4525993701 C3 -0.4854364000 2 C11_1 C 0.6771883617 0.5869532831 0.3814344627 C3 0.0995224000 2 C0_1 C 0.3156655889 0.6182693461 0.4745289184 C2 0.5043514000 1 C10_1 C 0.5154386340 0.5901754929 0.3910493947 C3 -0.1193350000 2 C1_1 C 0.7657444293 0.5719998468 0.3233136111 C4 -0.1639421000 3 N2_1 N 0.1858042790 0.6260528902 0.4941080937 N -0.4826460000 1 H8_1 H 0.4270535249 0.5795044849 0.3554905426 H 0.1201610000 0 H1_1 H 0.8779954109 0.5299885971 0.3302629591 H 0.0677642000 0 H2_1 H 0.7953433847 0.6452538299 0.3019836831 H 0.0677642000 0 H3_1 H 0.6917083740 0.5279500992 0.2916994526 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_624 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1912952915 _cell_length_b 40.0909111727 _cell_length_c 8.8985256907 _cell_angle_alpha 90.0000000000 _cell_angle_beta 125.3146930556 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4854630599 0.8940306581 0.6743728365 S2 -0.0456008000 3 C8_0 C 0.4481097275 0.9036269573 0.8420287870 C3 0.4517458000 2 C11_0 C 0.5118569437 0.9357079724 0.6372685809 C3 0.0995224000 2 N0_0 N 0.4271853969 0.8818062266 0.9485138524 N -0.5066723000 2 C9_0 C 0.4498744207 0.9383892450 0.8623132952 C3 -0.4854364000 2 C1_0 C 0.5567876357 0.9452155413 0.5030369846 C4 -0.1639421000 3 C10_0 C 0.4875353414 0.9560863617 0.7461144616 C3 -0.1193350000 2 C2_0 C 0.4220965998 0.8477122893 0.9525779981 C3 0.4659746000 2 H0_0 H 0.4157461254 0.8921990934 1.0488211772 H 0.3325750000 0 C0_0 C 0.4216063152 0.9540456253 0.9871989885 C2 0.5043514000 1 H1_0 H 0.6817813089 0.9306630893 0.5236219848 H 0.0677642000 0 H2_0 H 0.5977850305 0.9717184011 0.5213140127 H 0.0677642000 0 H3_0 H 0.4285073764 0.9416495221 0.3596982227 H 0.0677642000 0 H8_0 H 0.5023247396 0.9831264870 0.7502312601 H 0.1201610000 0 C3_0 C 0.4049619142 0.8310565539 1.0859465578 C3 -0.3694294000 2 C7_0 C 0.4321455306 0.8271334853 0.8290309660 C3 -0.1393062000 2 N2_0 N 0.3963311533 0.9673054861 1.0894469744 N -0.4826460000 1 N1_0 N 0.3988315500 0.8486736413 1.2230058080 N 0.6580224000 2 C4_0 C 0.3940999210 0.7960832469 1.0881509392 C3 -0.0094750000 2 C6_0 C 0.4230051840 0.7927515905 0.8351716041 C3 -0.1201610000 2 H7_0 H 0.4436665551 0.8382925579 0.7241701601 H 0.1201610000 0 O0_0 O 0.3839203193 0.8327866028 1.3349554895 O1 -0.3770620000 2 O1_0 O 0.4097448982 0.8802635073 1.2285550610 O1 -0.3770620000 2 C5_0 C 0.4026899170 0.7768397669 0.9642262488 C3 -0.1201610000 2 H4_0 H 0.3757745219 0.7850622287 1.1890801085 H 0.1201610000 0 H6_0 H 0.4303833385 0.7780087726 0.7363394382 H 0.1201610000 0 H5_0 H 0.3914303630 0.7497732796 0.9647529647 H 0.1201610000 0 H2_1 H 0.6959046394 0.8160187722 0.6577382878 H 0.0677642000 0 C1_1 C 0.8367060633 0.8048845637 0.6931958246 C4 -0.1639421000 3 C11_1 C 0.8804822644 0.8145970864 0.5584372980 C3 0.0995224000 2 H1_1 H 0.8232295519 0.7776595640 0.6922100530 H 0.0677642000 0 H3_1 H 0.9548502278 0.8125382326 0.8341323985 H 0.0677642000 0 S0_1 S 0.9006987123 0.8563648736 0.5180332513 S2 -0.0456008000 3 C10_1 C 0.9089002902 0.7943418631 0.4518702176 C3 -0.1193350000 2 C8_1 C 0.9413395666 0.8469450538 0.3522981134 C3 0.4517458000 2 C9_1 C 0.9442735030 0.8121899278 0.3345477045 C3 -0.4854364000 2 H8_1 H 0.9081587773 0.7672273828 0.4588173099 H 0.1201610000 0 N0_1 N 0.9612754236 0.8688844487 0.2456928661 N -0.5066723000 2 C0_1 C 0.9747050269 0.7964153509 0.2113946969 C2 0.5043514000 1 C2_1 C 0.9663532064 0.9029980899 0.2428272142 C3 0.4659746000 2 H0_1 H 0.9734245268 0.8586603819 0.1455292260 H 0.3325750000 0 N2_1 N 0.9999636569 0.7826790154 0.1102317427 N -0.4826460000 1 C3_1 C 0.9832169014 0.9199602127 0.1100606705 C3 -0.3694294000 2 C7_1 C 0.9558259340 0.9232900994 0.3669330433 C3 -0.1393062000 2 N1_1 N 0.9903073962 0.9026222408 -0.0272411483 N 0.6580224000 2 C4_1 C 0.9908162817 0.9549598609 0.1075646687 C3 -0.0094750000 2 C6_1 C 0.9613681300 0.9577120707 0.3602377876 C3 -0.1201610000 2 H7_1 H 0.9456380628 0.9119125531 0.4720986693 H 0.1201610000 0 O0_1 O 1.0052467860 0.9187350027 -0.1385073969 O1 -0.3770620000 2 O1_1 O 0.9800179858 0.8710230696 -0.0335509762 O1 -0.3770620000 2 C5_1 C 0.9795508538 0.9739564868 0.2307179802 C3 -0.1201610000 2 H4_1 H 1.0062530317 0.9663129196 0.0055848152 H 0.1201610000 0 H6_1 H 0.9508961244 0.9721242688 0.4582488465 H 0.1201610000 0 H5_1 H 0.9820675830 1.0010756902 0.2251493125 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_625 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4262953583 _cell_length_b 8.3531421316 _cell_length_c 27.1609904415 _cell_angle_alpha 90.0000000000 _cell_angle_beta 67.7097497777 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2451616145 0.3106675772 0.7480540663 S2 -0.0456008000 3 C8_0 C -1.3271292462 0.1363194913 0.7732957162 C3 0.4517458000 2 C11_0 C -1.1025393236 0.2113364932 0.7175468999 C3 0.0995224000 2 N0_0 N -1.4539103403 0.1215794788 0.8022343083 N -0.5066723000 2 C9_0 C -1.2443219817 0.0046631972 0.7582792722 C3 -0.4854364000 2 C1_0 C -0.9866897178 0.3036879889 0.6858273217 C4 -0.1639421000 3 C10_0 C -1.1173719322 0.0500808714 0.7266823735 C3 -0.1193350000 2 C2_0 C -1.5476888863 0.2334397106 0.8225657918 C3 0.4659746000 2 H0_0 H -1.4892945328 0.0064194878 0.8120561852 H 0.3325750000 0 C0_0 C -1.2846724355 -0.1546198972 0.7712517048 C2 0.5043514000 1 H1_0 H -0.9779021554 0.3202297061 0.6443902190 H 0.0677642000 0 H2_0 H -0.9023590535 0.2413491022 0.6861326958 H 0.0677642000 0 H3_0 H -0.9864784238 0.4231537873 0.7026679235 H 0.0677642000 0 H8_0 H -1.0406440061 -0.0358941089 0.7112410100 H 0.1201610000 0 C3_0 C -1.6762759426 0.1837019028 0.8501922972 C3 -0.3694294000 2 C7_0 C -1.5246938278 0.4000275801 0.8183266180 C3 -0.1393062000 2 N2_0 N -1.3186411691 -0.2871995098 0.7815753562 N -0.4826460000 1 N1_0 N -1.7131211355 0.0183287461 0.8569502511 N 0.6580224000 2 C4_0 C -1.7730961630 0.2970282543 0.8722642927 C3 -0.0094750000 2 C6_0 C -1.6215474775 0.5096081914 0.8404321825 C3 -0.1201610000 2 H7_0 H -1.4294044959 0.4471522139 0.7988714179 H 0.1201610000 0 O0_0 O -1.8273693347 -0.0173612260 0.8777138550 O1 -0.3770620000 2 O1_0 O -1.6282824060 -0.0886957904 0.8413438395 O1 -0.3770620000 2 C5_0 C -1.7465963173 0.4589452135 0.8677372726 C3 -0.1201610000 2 H4_0 H -1.8686013520 0.2534918131 0.8937537605 H 0.1201610000 0 H6_0 H -1.5994469466 0.6369947977 0.8371236568 H 0.1201610000 0 H5_0 H -1.8219326886 0.5456156164 0.8855113726 H 0.1201610000 0 H2_1 H -1.1022258881 0.1800923476 0.8250893465 H 0.0677642000 0 C1_1 C -1.1184280835 0.2221525416 0.8656128185 C4 -0.1639421000 3 C11_1 C -1.2394904870 0.3130426118 0.8889524647 C3 0.0995224000 2 H1_1 H -1.1169857476 0.1169529769 0.8896364511 H 0.0677642000 0 H3_1 H -1.0391460117 0.2991362383 0.8637322922 H 0.0677642000 0 S0_1 S -1.3810491492 0.2115158099 0.9199266633 S2 -0.0456008000 3 C10_1 C -1.2596597546 0.4744336456 0.8892616238 C3 -0.1193350000 2 C8_1 C -1.4690858896 0.3856498496 0.9334152572 C3 0.4517458000 2 C9_1 C -1.3894621432 0.5186055402 0.9142471658 C3 -0.4854364000 2 H8_1 H -1.1844951290 0.5613321686 0.8725723838 H 0.1201610000 0 N0_1 N -1.5973776376 0.4001065042 0.9591664007 N -0.5066723000 2 C0_1 C -1.4355863099 0.6767938821 0.9202142376 C2 0.5043514000 1 C2_1 C -1.6911783814 0.2891171315 0.9802770708 C3 0.4659746000 2 H0_1 H -1.6341963496 0.5152285620 0.9637476162 H 0.3325750000 0 N2_1 N -1.4765710398 0.8070780432 0.9263236109 N -0.4826460000 1 C3_1 C -1.8190777162 0.3402958050 1.0089249246 C3 -0.3694294000 2 C7_1 C -1.6692088270 0.1223908692 0.9754465600 C3 -0.1393062000 2 N1_1 N -1.8542505701 0.5058219597 1.0164923796 N 0.6580224000 2 C4_1 C -1.9166713524 0.2277255677 1.0311160617 C3 -0.0094750000 2 C6_1 C -1.7668526203 0.0138095378 0.9970724342 C3 -0.1201610000 2 H7_1 H -1.5750543202 0.0743870863 0.9538407408 H 0.1201610000 0 O0_1 O -1.7741084679 0.6113977298 0.9914327521 O1 -0.3770620000 2 O1_1 O -1.9625928197 0.5435676882 1.0476485329 O1 -0.3770620000 2 C5_1 C -1.8913260991 0.0656556606 1.0254107753 C3 -0.1201610000 2 H4_1 H -2.0124498663 0.2716062988 1.0518473890 H 0.1201610000 0 H6_1 H -1.7462029576 -0.1137533813 0.9914636039 H 0.1201610000 0 H5_1 H -1.9679083770 -0.0201370260 1.0420731788 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_626 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9048589199 _cell_length_b 7.3445594435 _cell_length_c 81.7597341805 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5446286060 0.4465162608 0.4560268056 S2 -0.0456008000 3 C8_0 C 0.3984973831 0.2312854677 0.4511341423 C3 0.4517458000 2 C11_0 C 0.4125334605 0.4273388360 0.4762539002 C3 0.0995224000 2 N0_0 N 0.4260700127 0.1431846462 0.4364240757 N -0.5066723000 2 C9_0 C 0.2437230670 0.1497145657 0.4648014730 C3 -0.4854364000 2 C1_0 C 0.4752732343 0.5771142576 0.4881748635 C4 -0.1639421000 3 C10_0 C 0.2572124652 0.2630771287 0.4789613810 C3 -0.1193350000 2 C2_0 C 0.5651050347 0.1936826085 0.4217272188 C3 0.4659746000 2 H0_0 H 0.3316363611 0.0110496509 0.4359274534 H 0.3325750000 0 C0_0 C 0.0848999422 -0.0221013619 0.4640798984 C2 0.5043514000 1 H1_0 H 0.3746476449 0.7071245961 0.4836520950 H 0.0677642000 0 H2_0 H 0.7500865225 0.5965678015 0.4904380597 H 0.0677642000 0 H3_0 H 0.3498979234 0.5453546073 0.4998525484 H 0.0677642000 0 H8_0 H 0.1504597325 0.2238216438 0.4907284055 H 0.1201610000 0 C3_0 C 0.5641465288 0.0680673704 0.4082835464 C3 -0.3694294000 2 C7_0 C 0.7135110144 0.3663016305 0.4188471341 C3 -0.1393062000 2 N2_0 N -0.0522714300 -0.1637055205 0.4631808520 N -0.4826460000 1 N1_0 N 0.4110749821 -0.1092162934 0.4092538374 N 0.6580224000 2 C4_0 C 0.7076163679 0.1167190674 0.3931305943 C3 -0.0094750000 2 C6_0 C 0.8535837386 0.4114089849 0.4038270281 C3 -0.1201610000 2 H7_0 H 0.7182178474 0.4681058678 0.4284981687 H 0.1201610000 0 O0_0 O 0.4105327245 -0.2086567476 0.3968948944 O1 -0.3770620000 2 O1_0 O 0.2747853590 -0.1612527565 0.4225494590 O1 -0.3770620000 2 C5_0 C 0.8513135047 0.2865221002 0.3908094916 C3 -0.1201610000 2 H4_0 H 0.7022078706 0.0160072096 0.3833826890 H 0.1201610000 0 H6_0 H 0.9688912508 0.5453981191 0.4022661520 H 0.1201610000 0 H5_0 H 0.9613730861 0.3227079805 0.3790180914 H 0.1201610000 0 H2_1 H 0.0350168460 0.7171934947 0.3746820099 H 0.0677642000 0 C1_1 C -0.0676186579 0.6772475863 0.3627207403 C4 -0.1639421000 3 C11_1 C -0.0082710631 0.8267016879 0.3507193652 C3 0.0995224000 2 H1_1 H -0.3410789404 0.6463651381 0.3640806582 H 0.0677642000 0 H3_1 H 0.0594903825 0.5515561078 0.3587031599 H 0.0677642000 0 S0_1 S -0.1249786906 0.8025517480 0.3303464731 S2 -0.0456008000 3 C10_1 C 0.1426717657 0.9923006804 0.3534247179 C3 -0.1193350000 2 C8_1 C 0.0277311383 1.0168530270 0.3253338249 C3 0.4517458000 2 C9_1 C 0.1685502849 1.1021738122 0.3390462028 C3 -0.4854364000 2 H8_1 H 0.2429662052 1.0337382895 0.3652633553 H 0.1201610000 0 N0_1 N -0.0187397245 1.1008467596 0.3104317004 N -0.5066723000 2 C0_1 C 0.3276191166 1.2742350784 0.3383953133 C2 0.5043514000 1 C2_1 C -0.0531288737 1.0202289407 0.2953520471 C3 0.4659746000 2 H0_1 H -0.0774174528 1.2379323870 0.3103021503 H 0.3325750000 0 N2_1 N 0.4671530224 1.4153149703 0.3378747354 N -0.4826460000 1 C3_1 C -0.2044909823 1.1156251662 0.2819149616 C3 -0.3694294000 2 C7_1 C 0.0626608812 0.8411137162 0.2923813996 C3 -0.1393062000 2 N1_1 N -0.3339899956 1.2977652600 0.2835200794 N 0.6580224000 2 C4_1 C -0.2402345700 1.0310357150 0.2665813541 C3 -0.0094750000 2 C6_1 C 0.0296566754 0.7611741414 0.2771442367 C3 -0.1201610000 2 H7_1 H 0.1893346335 0.7661638859 0.3021489073 H 0.1201610000 0 O0_1 O -0.2758203303 1.3861511492 0.2964931332 O1 -0.3770620000 2 O1_1 O -0.5036865305 1.3647645007 0.2720580509 O1 -0.3770620000 2 C5_1 C -0.1247003518 0.8554968091 0.2641380409 C3 -0.1201610000 2 H4_1 H -0.3621135329 1.1073408435 0.2567886247 H 0.1201610000 0 H6_1 H 0.1317907360 0.6245113007 0.2753636058 H 0.1201610000 0 H5_1 H -0.1528646248 0.7927258702 0.2521631449 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_627 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.4675906259 _cell_length_b 3.8511352221 _cell_length_c 15.1101288472 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.4001558289 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0442208386 0.5541857673 -0.9217768998 S2 -0.0456008000 3 C8_0 C -0.0489872615 0.4323472946 -1.0304751383 C3 0.4517458000 2 C11_0 C -0.0238282943 0.4264945522 -0.9265976181 C3 0.0995224000 2 N0_0 N -0.0636386951 0.4905936804 -1.0780917369 N -0.5066723000 2 C9_0 C -0.0351604652 0.2933566814 -1.0683931999 C3 -0.4854364000 2 C1_0 C -0.0120629832 0.4568908470 -0.8476371637 C4 -0.1639421000 3 C10_0 C -0.0209457055 0.2954583698 -1.0084049069 C3 -0.1193350000 2 C2_0 C -0.0789762649 0.5574757683 -1.0491128795 C3 0.4659746000 2 H0_0 H -0.0633148908 0.5143598754 -1.1461457010 H 0.3325750000 0 C0_0 C -0.0356093461 0.1619984500 -1.1554479323 C2 0.5043514000 1 H1_0 H -0.0167005740 0.3182167211 -0.7907349675 H 0.0677642000 0 H2_0 H -0.0101328584 0.7283102667 -0.8273041783 H 0.0677642000 0 H3_0 H -0.0001431262 0.3460506542 -0.8629135805 H 0.0677642000 0 H8_0 H -0.0090349661 0.1979949339 -1.0257740533 H 0.1201610000 0 C3_0 C -0.0917441577 0.6899526765 -1.1089935998 C3 -0.3694294000 2 C7_0 C -0.0830265672 0.4987555058 -0.9607626601 C3 -0.1393062000 2 N2_0 N -0.0361631350 0.0474134975 -1.2273884976 N -0.4826460000 1 N1_0 N -0.0891635041 0.7670479565 -1.2001336689 N 0.6580224000 2 C4_0 C -0.1075279071 0.7547357297 -1.0802180555 C3 -0.0094750000 2 C6_0 C -0.0986507804 0.5655255590 -0.9337774690 C3 -0.1201610000 2 H7_0 H -0.0739430999 0.3885030055 -0.9130349117 H 0.1201610000 0 O0_0 O -0.0761315561 0.6641905354 -1.2332931963 O1 -0.3770620000 2 O1_0 O -0.0998758592 0.9338394467 -1.2446227483 O1 -0.3770620000 2 C5_0 C -0.1110753641 0.6947658254 -0.9933458117 C3 -0.1201610000 2 H4_0 H -0.1167674110 0.8485914214 -1.1292930120 H 0.1201610000 0 H6_0 H -0.1012381721 0.5096686807 -0.8653946421 H 0.1201610000 0 H5_0 H -0.1233970485 0.7431792184 -0.9717790330 H 0.1201610000 0 H1_1 H -0.1256778631 0.6468534206 -0.7614624354 H 0.0677642000 0 C1_1 C -0.1374087111 0.5268922538 -0.7841138722 C4 -0.1639421000 3 C11_1 C -0.1493036741 0.5593239517 -0.7132799126 C3 0.0995224000 2 H2_1 H -0.1351092257 0.2546439720 -0.8010362742 H 0.0677642000 0 H3_1 H -0.1421512745 0.6575276260 -0.8450429765 H 0.0677642000 0 S0_1 S -0.1696049283 0.4244795976 -0.7309924158 S2 -0.0456008000 3 C10_1 C -0.1466265976 0.6937551348 -0.6298939788 C3 -0.1193350000 2 C8_1 C -0.1745508039 0.5443816680 -0.6256196833 C3 0.4517458000 2 C9_1 C -0.1608290263 0.6913134210 -0.5790643207 C3 -0.4854364000 2 H8_1 H -0.1347981347 0.7929676100 -0.6043235141 H 0.1201610000 0 N0_1 N -0.1892831482 0.5004042121 -0.5877268031 N -0.5066723000 2 C0_1 C -0.1613561619 0.8280446803 -0.4929279814 C2 0.5043514000 1 C2_1 C -0.2038733280 0.3568650450 -0.6189775797 C3 0.4659746000 2 H0_1 H -0.1897220795 0.5725595707 -0.5216866310 H 0.3325750000 0 N2_1 N -0.1619461396 0.9484771850 -0.4219427188 N -0.4826460000 1 C3_1 C -0.2169996432 0.3134853623 -0.5605786795 C3 -0.3694294000 2 C7_1 C -0.2069193300 0.2463770358 -0.7075987157 C3 -0.1393062000 2 N1_1 N -0.2159717016 0.4333297543 -0.4704581187 N 0.6580224000 2 C4_1 C -0.2318598645 0.1563960866 -0.5907781093 C3 -0.0094750000 2 C6_1 C -0.2216978917 0.0944488178 -0.7360550331 C3 -0.1201610000 2 H7_1 H -0.1977459468 0.2862826892 -0.7560098107 H 0.1201610000 0 O0_1 O -0.2279730456 0.3912196836 -0.4238830174 O1 -0.3770620000 2 O1_1 O -0.2029940560 0.5844901592 -0.4399009170 O1 -0.3770620000 2 C5_1 C -0.2342590394 0.0455824969 -0.6774627029 C3 -0.1201610000 2 H4_1 H -0.2414610906 0.1256944752 -0.5444897902 H 0.1201610000 0 H6_1 H -0.2234860163 0.0137121073 -0.8050738180 H 0.1201610000 0 H5_1 H -0.2458326172 -0.0765847922 -0.6995529519 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_628 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.9547704283 _cell_length_b 3.8544270195 _cell_length_c 38.9013282223 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.9814028555 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3809375148 0.4961570095 0.8386121364 S2 -0.0456008000 3 C8_0 C 0.2798899288 0.4651971011 0.8492742177 C3 0.4517458000 2 C11_0 C 0.3490119777 0.3319601738 0.7970350870 C3 0.0995224000 2 N0_0 N 0.2550814964 0.5778227650 0.8796686319 N -0.5066723000 2 C9_0 C 0.2234021562 0.3318108179 0.8211434894 C3 -0.4854364000 2 C1_0 C 0.4114853386 0.2787475246 0.7727389327 C4 -0.1639421000 3 C10_0 C 0.2641176217 0.2575288859 0.7917626060 C3 -0.1193350000 2 C2_0 C 0.3028313051 0.6648399451 0.9109566974 C3 0.4659746000 2 H0_0 H 0.1910307659 0.6215537954 0.8795563442 H 0.3325750000 0 C0_0 C 0.1362730900 0.2787926114 0.8217289962 C2 0.5043514000 1 H1_0 H 0.3801178658 0.1524056683 0.7488777952 H 0.0677642000 0 H2_0 H 0.4648498066 0.1163754456 0.7846524837 H 0.0677642000 0 H3_0 H 0.4385840427 0.5250907892 0.7655134138 H 0.0677642000 0 H8_0 H 0.2310645754 0.1460619927 0.7677365271 H 0.1201610000 0 C3_0 C 0.2643329280 0.8300374318 0.9375937591 C3 -0.3694294000 2 C7_0 C 0.3907506063 0.5971350765 0.9188270313 C3 -0.1393062000 2 N2_0 N 0.0636523809 0.2333063720 0.8216491746 N -0.4826460000 1 N1_0 N 0.1762600212 0.9263824585 0.9326349393 N 0.6580224000 2 C4_0 C 0.3123403333 0.9107336179 0.9699914064 C3 -0.0094750000 2 C6_0 C 0.4369641829 0.6787701902 0.9509610815 C3 -0.1201610000 2 H7_0 H 0.4233123501 0.4666719128 0.8999231732 H 0.1201610000 0 O0_0 O 0.1501161122 1.1133319519 0.9549304609 O1 -0.3770620000 2 O1_0 O 0.1274219948 0.8222594750 0.9059097456 O1 -0.3770620000 2 C5_0 C 0.3977846112 0.8339512916 0.9769514819 C3 -0.1201610000 2 H4_0 H 0.2805940317 1.0347059977 0.9894517113 H 0.1201610000 0 H6_0 H 0.5046308168 0.6190876190 0.9555214270 H 0.1201610000 0 H5_0 H 0.4333204155 0.8930471688 1.0024616403 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_629 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.8351245981 _cell_length_b 5.3641699593 _cell_length_c 14.7184039888 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.0101379929 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1747470887 0.9569273542 0.8555469249 S2 -0.0456008000 3 C8_0 C 0.0497475146 0.9465055791 0.8072707294 C3 0.4517458000 2 C11_0 C -0.1705686394 0.6995149236 0.9267133377 C3 0.0995224000 2 N0_0 N 0.1459271574 1.1018712486 0.7406006962 N -0.5066723000 2 C9_0 C 0.1240921449 0.7474432023 0.8465901518 C3 -0.4854364000 2 C1_0 C -0.3356421544 0.6055359491 0.9904988696 C4 -0.1639421000 3 C10_0 C -0.0032048147 0.6093776095 0.9137248515 C3 -0.1193350000 2 C2_0 C 0.0971871970 1.2920688193 0.6894711821 C3 0.4659746000 2 H0_0 H 0.2810242405 1.0728240829 0.7205660582 H 0.3325750000 0 C0_0 C 0.3045252316 0.6889031854 0.8219018413 C2 0.5043514000 1 H1_0 H -0.3808356233 0.7248178038 1.0525381155 H 0.0677642000 0 H2_0 H -0.3123609132 0.4186540375 1.0150159340 H 0.0677642000 0 H3_0 H -0.4419781644 0.5935639284 0.9539018792 H 0.0677642000 0 H8_0 H 0.0299008973 0.4475389634 0.9506637668 H 0.1201610000 0 C3_0 C 0.2294832823 1.4323174008 0.6254367286 C3 -0.3694294000 2 C7_0 C -0.0792032162 1.3625989340 0.6973349337 C3 -0.1393062000 2 N2_0 N 0.4545785733 0.6381764034 0.8033382602 N -0.4826460000 1 N1_0 N 0.4146973338 1.3788568615 0.6101605576 N 0.6580224000 2 C4_0 C 0.1837306835 1.6336640445 0.5751827202 C3 -0.0094750000 2 C6_0 C -0.1221767987 1.5627389892 0.6475300254 C3 -0.1201610000 2 H7_0 H -0.1860530982 1.2602801996 0.7428916688 H 0.1201610000 0 O0_0 O 0.4637881582 1.1910887081 0.6491296218 O1 -0.3770620000 2 O1_0 O 0.5225919741 1.5192130746 0.5587699436 O1 -0.3770620000 2 C5_0 C 0.0092297323 1.7001532411 0.5862680937 C3 -0.1201610000 2 H4_0 H 0.2884643651 1.7355514891 0.5275877113 H 0.1201610000 0 H6_0 H -0.2603514957 1.6103099258 0.6564780832 H 0.1201610000 0 H5_0 H -0.0250872220 1.8572918532 0.5473788129 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_630 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9602028628 _cell_length_b 13.9524229578 _cell_length_c 42.9374120688 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.3011997991 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6045022782 0.3059469080 -0.4302909996 S2 -0.0456008000 3 C8_0 C -0.4333707949 0.1924954061 -0.4254776059 C3 0.4517458000 2 C11_0 C -0.7317034056 0.2867231359 -0.4696142936 C3 0.0995224000 2 N0_0 N -0.2683311039 0.1551919065 -0.3986710545 N -0.5066723000 2 C9_0 C -0.4805764315 0.1410580655 -0.4536599692 C3 -0.4854364000 2 C1_0 C -0.8984414139 0.3661514762 -0.4885494218 C4 -0.1639421000 3 C10_0 C -0.6500929207 0.1959503857 -0.4784980106 C3 -0.1193350000 2 C2_0 C -0.1684052471 0.1956755413 -0.3702270842 C3 0.4659746000 2 H0_0 H -0.1788197071 0.0855613726 -0.3999957316 H 0.3325750000 0 C0_0 C -0.3546935275 0.0472227457 -0.4568039152 C2 0.5043514000 1 H1_0 H -1.1347268846 0.3892235374 -0.4793283308 H 0.0677642000 0 H2_0 H -0.9554929825 0.3428219007 -0.5128184442 H 0.0677642000 0 H3_0 H -0.7345949438 0.4298922009 -0.4885908688 H 0.0677642000 0 H8_0 H -0.7064688347 0.1670544730 -0.5019829464 H 0.1201610000 0 C3_0 C 0.0409040460 0.1424873000 -0.3472081089 C3 -0.3694294000 2 C7_0 C -0.2606696845 0.2893025431 -0.3617157799 C3 -0.1393062000 2 N2_0 N -0.2423921980 -0.0299909344 -0.4587327293 N -0.4826460000 1 N1_0 N 0.1734334684 0.0499044007 -0.3533712426 N 0.6580224000 2 C4_0 C 0.1374155122 0.1817518183 -0.3175588675 C3 -0.0094750000 2 C6_0 C -0.1605915349 0.3268121100 -0.3325187296 C3 -0.1201610000 2 H7_0 H -0.4181134934 0.3335081965 -0.3780431783 H 0.1201610000 0 O0_0 O 0.0750238517 0.0073766724 -0.3786957235 O1 -0.3770620000 2 O1_0 O 0.3872498885 0.0125734524 -0.3338306842 O1 -0.3770620000 2 C5_0 C 0.0378269079 0.2728490190 -0.3100522231 C3 -0.1201610000 2 H4_0 H 0.2981264505 0.1382704616 -0.3012253809 H 0.1201610000 0 H6_0 H -0.2419044725 0.3987819112 -0.3268643641 H 0.1201610000 0 H5_0 H 0.1170028403 0.3035147434 -0.2872470092 H 0.1201610000 0 O1_1 O -0.1142952487 0.5077907807 -0.4334192200 O1 -0.3770620000 2 N1_1 N -0.1366715894 0.5493538594 -0.4079826823 N 0.6580224000 2 O0_1 O -0.0006741747 0.5147326976 -0.3825408838 O1 -0.3770620000 2 C3_1 C -0.3135493140 0.6389518398 -0.4076526852 C3 -0.3694294000 2 C2_1 C -0.3047931713 0.6987551425 -0.3804331928 C3 0.4659746000 2 C4_1 C -0.4828034219 0.6690271531 -0.4362176865 C3 -0.0094750000 2 N0_1 N -0.1360096128 0.6687583891 -0.3527600675 N -0.5066723000 2 C7_1 C -0.4727609434 0.7879995058 -0.3839744524 C3 -0.1393062000 2 C5_1 C -0.6406585854 0.7571739592 -0.4388118805 C3 -0.1201610000 2 H4_1 H -0.4834055957 0.6201870061 -0.4559275375 H 0.1201610000 0 C8_1 C -0.0415797576 0.7174967557 -0.3256411900 C3 0.4517458000 2 H0_1 H -0.0452098421 0.5994564113 -0.3545695922 H 0.3325750000 0 C6_1 C -0.6345919331 0.8165676882 -0.4123960766 C3 -0.1201610000 2 H7_1 H -0.4830370118 0.8361760224 -0.3641733538 H 0.1201610000 0 H5_1 H -0.7684238715 0.7812485150 -0.4609515595 H 0.1201610000 0 S0_1 S -0.1145433569 0.8367728924 -0.3184431929 S2 -0.0456008000 3 C9_1 C 0.1453995232 0.6758621442 -0.2996747610 C3 -0.4854364000 2 H6_1 H -0.7615318551 0.8857709097 -0.4139823677 H 0.1201610000 0 C11_1 C 0.0982899765 0.8325855963 -0.2813084467 C3 0.0995224000 2 C0_1 C 0.2613506922 0.5806238453 -0.2997835064 C2 0.5043514000 1 C10_1 C 0.2208650224 0.7424835445 -0.2746737457 C3 -0.1193350000 2 C1_1 C 0.1314301763 0.9217188089 -0.2621258221 C4 -0.1639421000 3 N2_1 N 0.3616967617 0.5017264238 -0.3005504414 N -0.4826460000 1 H8_1 H 0.3669593854 0.7235409699 -0.2528291091 H 0.1201610000 0 H1_1 H -0.1148371988 0.9479429185 -0.2557768409 H 0.0677642000 0 H2_1 H 0.2471126139 0.9796440417 -0.2749113015 H 0.0677642000 0 H3_1 H 0.2922889947 0.9091901363 -0.2403317306 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_631 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 46.5989461082 _cell_length_b 3.9146327574 _cell_length_c 30.0997528660 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.7306304840 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3398319370 0.4789734706 -0.0074697313 S2 -0.0456008000 3 C8_0 C 0.3498423078 0.6144763015 -0.0525401163 C3 0.4517458000 2 C11_0 C 0.2987213027 0.6165507066 -0.0447545046 C3 0.0995224000 2 N0_0 N 0.3796270492 0.5734125803 -0.0507376657 N -0.5066723000 2 C9_0 C 0.3220646248 0.7690134966 -0.0946963984 C3 -0.4854364000 2 C1_0 C 0.2746592651 0.5741174530 -0.0264270628 C4 -0.1639421000 3 C10_0 C 0.2932545182 0.7645610130 -0.0896013901 C3 -0.1193350000 2 C2_0 C 0.4092017734 0.4268030730 -0.0146574188 C3 0.4659746000 2 H0_0 H 0.3803423370 0.6483981201 -0.0832297380 H 0.3325750000 0 C0_0 C 0.3233567948 0.9201126158 -0.1360688862 C2 0.5043514000 1 H1_0 H 0.2507218236 0.6922994751 -0.0543208352 H 0.0677642000 0 H2_0 H 0.2840959234 0.6971863700 0.0113226931 H 0.0677642000 0 H3_0 H 0.2702215394 0.3040790057 -0.0219721201 H 0.0677642000 0 H8_0 H 0.2693504135 0.8727630561 -0.1182096513 H 0.1201610000 0 C3_0 C 0.4355084035 0.3819634851 -0.0257039553 C3 -0.3694294000 2 C7_0 C 0.4156839943 0.3141452596 0.0342253724 C3 -0.1393062000 2 N2_0 N 0.3247020519 1.0520838687 -0.1699203660 N -0.4826460000 1 N1_0 N 0.4330033585 0.4959276818 -0.0728529928 N 0.6580224000 2 C4_0 C 0.4657260968 0.2262232092 0.0104663810 C3 -0.0094750000 2 C6_0 C 0.4455833012 0.1586564142 0.0690906277 C3 -0.1201610000 2 H7_0 H 0.3974079348 0.3551559641 0.0459456005 H 0.1201610000 0 O0_0 O 0.4070334666 0.6545381801 -0.1059390110 O1 -0.3770620000 2 O1_0 O 0.4565754505 0.4407044790 -0.0803356352 O1 -0.3770620000 2 C5_0 C 0.4708485540 0.1109151580 0.0572976994 C3 -0.1201610000 2 H4_0 H 0.4849479786 0.2039467570 0.0003962766 H 0.1201610000 0 H6_0 H 0.4492749294 0.0747660098 0.1061924352 H 0.1201610000 0 H5_0 H 0.4942551188 -0.0137695450 0.0844245168 H 0.1201610000 0 N2_1 N 0.3239237902 0.0908900650 0.0759740198 N -0.4826460000 1 C0_1 C 0.3214510581 0.2029412104 0.1099772762 C2 0.5043514000 1 C9_1 C 0.3194257688 0.3311161644 0.1519641944 C3 -0.4854364000 2 C8_1 C 0.3461654417 0.4998150312 0.1938997968 C3 0.4517458000 2 C10_1 C 0.2912457710 0.2940369638 0.1583109922 C3 -0.1193350000 2 S0_1 S 0.3360450449 0.5983500036 0.2401599082 S2 -0.0456008000 3 N0_1 N 0.3753041932 0.5733925802 0.1951655886 N -0.5066723000 2 C11_1 C 0.2961776939 0.4274466484 0.2037066887 C3 0.0995224000 2 H8_1 H 0.2683206627 0.1663711015 0.1302197371 H 0.1201610000 0 C2_1 C 0.4036854048 0.7400959270 0.2308351271 C3 0.4659746000 2 H0_1 H 0.3768421778 0.4999505587 0.1633027576 H 0.3325750000 0 C1_1 C 0.2725897753 0.4360524573 0.2233024089 C4 -0.1639421000 3 C3_1 C 0.4305581326 0.7887816896 0.2212359005 C3 -0.3694294000 2 C7_1 C 0.4084194132 0.8706289052 0.2779079173 C3 -0.1393062000 2 H1_1 H 0.2658547184 0.6987764711 0.2271285785 H 0.0677642000 0 H2_1 H 0.2836776797 0.3162106354 0.2615614013 H 0.0677642000 0 H3_1 H 0.2496198303 0.2980335540 0.1965368190 H 0.0677642000 0 N1_1 N 0.4301583349 0.6542081207 0.1765169850 N 0.6580224000 2 C4_1 C 0.4595127603 0.9654830283 0.2568878339 C3 -0.0094750000 2 C6_1 C 0.4372410317 1.0436755051 0.3125397362 C3 -0.1201610000 2 H7_1 H 0.3892710729 0.8364123065 0.2879516302 H 0.1201610000 0 O0_1 O 0.4045018511 0.4968225320 0.1424625403 O1 -0.3770620000 2 O1_1 O 0.4552972362 0.6900788451 0.1723873562 O1 -0.3770620000 2 C5_1 C 0.4630683091 1.0942797352 0.3020935302 C3 -0.1201610000 2 H4_1 H 0.4788586708 0.9975415046 0.2473396089 H 0.1201610000 0 H6_1 H 0.4394286647 1.1440886061 0.3479062423 H 0.1201610000 0 H5_1 H 0.4854427510 1.2364821496 0.3287150811 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_632 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.9725479765 _cell_length_b 8.2252469835 _cell_length_c 10.0518144594 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.4290118197 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3448729536 0.3369779374 -0.4944716744 S2 -0.0456008000 3 C8_0 C -0.3543032510 0.1374978794 -0.4513912033 C3 0.4517458000 2 C11_0 C -0.3059207318 0.2833240296 -0.6045843640 C3 0.0995224000 2 N0_0 N -0.3833301284 0.0837927666 -0.3634393548 N -0.5066723000 2 C9_0 C -0.3275294619 0.0328244861 -0.5212900245 C3 -0.4854364000 2 C1_0 C -0.2837186062 0.4094066133 -0.6817019947 C4 -0.1639421000 3 C10_0 C -0.3004427206 0.1183491487 -0.6076063744 C3 -0.1193350000 2 C2_0 C -0.4096397660 0.1655157797 -0.2811004797 C3 0.4659746000 2 H0_0 H -0.3864240784 -0.0410997998 -0.3525004266 H 0.3325750000 0 C0_0 C -0.3262432223 -0.1372861548 -0.5055504181 C2 0.5043514000 1 H1_0 H -0.2508118808 0.3610551948 -0.7084851002 H 0.0677642000 0 H2_0 H -0.2766977382 0.5216595188 -0.6236623252 H 0.0677642000 0 H3_0 H -0.3058999334 0.4397903489 -0.7756704387 H 0.0677642000 0 H8_0 H -0.2770938741 0.0578649802 -0.6681060538 H 0.1201610000 0 C3_0 C -0.4354038841 0.0761160468 -0.1925448311 C3 -0.3694294000 2 C7_0 C -0.4125984735 0.3367404159 -0.2754793820 C3 -0.1393062000 2 N2_0 N -0.3245574291 -0.2790150321 -0.4944211451 N -0.4826460000 1 N1_0 N -0.4380571829 -0.0979900841 -0.1930489634 N 0.6580224000 2 C4_0 C -0.4594624630 0.1576411739 -0.0996487820 C3 -0.0094750000 2 C6_0 C -0.4372481974 0.4146416304 -0.1849217017 C3 -0.1201610000 2 H7_0 H -0.3952076490 0.4114020581 -0.3430463545 H 0.1201610000 0 O0_0 O -0.4623665703 -0.1678152645 -0.1163824703 O1 -0.3770620000 2 O1_0 O -0.4158278170 -0.1786759498 -0.2716333048 O1 -0.3770620000 2 C5_0 C -0.4600978536 0.3251505556 -0.0940545219 C3 -0.1201610000 2 H4_0 H -0.4776569451 0.0859231880 -0.0322519158 H 0.1201610000 0 H6_0 H -0.4385254642 0.5471167674 -0.1850896333 H 0.1201610000 0 H5_0 H -0.4785966584 0.3853741698 -0.0203513594 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_633 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.4375495192 _cell_length_b 3.8468151488 _cell_length_c 31.2224100564 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.6399058218 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5947246011 1.0670586500 -0.1487056872 S2 -0.0456008000 3 C8_0 C 0.6019471394 0.9924575271 -0.0928524982 C3 0.4517458000 2 C11_0 C 0.5528267176 1.1894447058 -0.1519502015 C3 0.0995224000 2 N0_0 N 0.6311548689 0.8706532734 -0.0660593201 N -0.5066723000 2 C9_0 C 0.5724666355 1.0603600396 -0.0774516212 C3 -0.4854364000 2 C1_0 C 0.5305712744 1.2942878038 -0.1946213220 C4 -0.1639421000 3 C10_0 C 0.5449679919 1.1726359948 -0.1115500872 C3 -0.1193350000 2 C2_0 C 0.6624042171 0.7944865763 -0.0740647920 C3 0.4659746000 2 H0_0 H 0.6302349269 0.8155824223 -0.0338118142 H 0.3325750000 0 C0_0 C 0.5702765593 1.0045380678 -0.0336144240 C2 0.5043514000 1 H1_0 H 0.5423636543 1.4974846330 -0.2110014511 H 0.0677642000 0 H2_0 H 0.5063532712 1.3909563892 -0.1889441837 H 0.0677642000 0 H3_0 H 0.5253829801 1.0744428769 -0.2175798062 H 0.0677642000 0 H8_0 H 0.5201948968 1.2416295849 -0.1059169077 H 0.1201610000 0 C3_0 C 0.6881600416 0.6423045795 -0.0401924295 C3 -0.3694294000 2 C7_0 C 0.6711176044 0.8578587166 -0.1147811867 C3 -0.1393062000 2 N2_0 N 0.5683227173 0.9507408135 0.0026874250 N -0.4826460000 1 N1_0 N 0.6823371878 0.5485673864 0.0020389822 N 0.6580224000 2 C4_0 C 0.7205766285 0.5730187606 -0.0475162242 C3 -0.0094750000 2 C6_0 C 0.7031653999 0.7851901426 -0.1213271990 C3 -0.1201610000 2 H7_0 H 0.6527659110 0.9726700500 -0.1417455380 H 0.1201610000 0 O0_0 O 0.7044777268 0.3801008127 0.0279578316 O1 -0.3770620000 2 O1_0 O 0.6548367264 0.6358529504 0.0121567968 O1 -0.3770620000 2 C5_0 C 0.7283077397 0.6457843943 -0.0874698920 C3 -0.1201610000 2 H4_0 H 0.7394336235 0.4612006339 -0.0209310934 H 0.1201610000 0 H6_0 H 0.7084783601 0.8413642775 -0.1533782584 H 0.1201610000 0 H5_0 H 0.7537204030 0.5957267953 -0.0922181172 H 0.1201610000 0 N2_1 N 0.5771859508 0.8474704767 -0.2498872668 N -0.4826460000 1 C0_1 C 0.5739012806 0.7425851124 -0.2857992854 C2 0.5043514000 1 C9_1 C 0.5702982103 0.6258017778 -0.3292664864 C3 -0.4854364000 2 C8_1 C 0.5964826506 0.4619093306 -0.3446774023 C3 0.4517458000 2 C10_1 C 0.5404514117 0.6718721244 -0.3629680572 C3 -0.1193350000 2 S0_1 S 0.5837629963 0.3784571063 -0.4001716865 S2 -0.0456008000 3 N0_1 N 0.6270561000 0.3786274300 -0.3177880648 N -0.5066723000 2 C11_1 C 0.5436455534 0.5507422295 -0.4030654563 C3 0.0995224000 2 H8_1 H 0.5176604593 0.7975719503 -0.3573948782 H 0.1201610000 0 C2_1 C 0.6551779116 0.2161697960 -0.3261157042 C3 0.4659746000 2 H0_1 H 0.6300450216 0.4341451367 -0.2846305530 H 0.3325750000 0 C1_1 C 0.5184663036 0.5594868395 -0.4456954627 C4 -0.1639421000 3 C3_1 C 0.6835997998 0.1433237738 -0.2907989450 C3 -0.3694294000 2 C7_1 C 0.6580714355 0.1125432882 -0.3685771692 C3 -0.1393062000 2 H1_1 H 0.4950344350 0.6851732698 -0.4415109042 H 0.0677642000 0 H2_1 H 0.5121581758 0.2974647757 -0.4589214443 H 0.0677642000 0 H3_1 H 0.5284766541 0.7042785006 -0.4704133503 H 0.0677642000 0 N1_1 N 0.6844646412 0.2392332073 -0.2460985393 N 0.6580224000 2 C4_1 C 0.7125422983 -0.0239141845 -0.2988336540 C3 -0.0094750000 2 C6_1 C 0.6866945023 -0.0544994446 -0.3757008964 C3 -0.1201610000 2 H7_1 H 0.6377422142 0.1660149461 -0.3968619391 H 0.1201610000 0 O0_1 O 0.7099709029 0.1644078394 -0.2170906751 O1 -0.3770620000 2 O1_1 O 0.6595539845 0.3995427781 -0.2369341335 O1 -0.3770620000 2 C5_1 C 0.7142899665 -0.1235918484 -0.3407538860 C3 -0.1201610000 2 H4_1 H 0.7334981837 -0.0736812937 -0.2711628775 H 0.1201610000 0 H6_1 H 0.6874500207 -0.1332805258 -0.4090511509 H 0.1201610000 0 H5_1 H 0.7368438209 -0.2554373254 -0.3461076456 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_634 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.8379415923 _cell_length_b 3.8736703235 _cell_length_c 15.0994302344 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.6305919053 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2958792671 0.4527754123 -0.8878277886 S2 -0.0456008000 3 C8_0 C -0.3009732861 0.5758931621 -0.9935696025 C3 0.4517458000 2 C11_0 C -0.2759141653 0.6006794300 -0.9010922163 C3 0.0995224000 2 N0_0 N -0.3155248608 0.5234322884 -1.0345625137 N -0.5066723000 2 C9_0 C -0.2875599526 0.7339931674 -1.0368391656 C3 -0.4854364000 2 C1_0 C -0.2640482572 0.5600831843 -0.8284223307 C4 -0.1639421000 3 C10_0 C -0.2734768232 0.7456483216 -0.9829892793 C3 -0.1193350000 2 C2_0 C -0.3299290341 0.3776204981 -1.0054902266 C3 0.4659746000 2 H0_0 H -0.3159881401 0.5915306236 -1.1009332454 H 0.3325750000 0 C0_0 C -0.2882598532 0.8636639253 -1.1237128566 C2 0.5043514000 1 H1_0 H -0.2523375541 0.6797349284 -0.8478281046 H 0.0677642000 0 H2_0 H -0.2618164252 0.2867830574 -0.8135998442 H 0.0677642000 0 H3_0 H -0.2686564645 0.6819299961 -0.7670440501 H 0.0677642000 0 H8_0 H -0.2620618294 0.8659091222 -1.0046463787 H 0.1201610000 0 C3_0 C -0.3428840693 0.3224064694 -1.0663266418 C3 -0.3694294000 2 C7_0 C -0.3329399536 0.2762631372 -0.9167273924 C3 -0.1393062000 2 N2_0 N -0.2891018178 0.9720489952 -1.1959352625 N -0.4826460000 1 N1_0 N -0.3417794445 0.4259668982 -1.1573980590 N 0.6580224000 2 C4_0 C -0.3576245640 0.1670012148 -1.0379431462 C3 -0.0094750000 2 C6_0 C -0.3475769455 0.1244261072 -0.8902525401 C3 -0.1201610000 2 H7_0 H -0.3239135810 0.3244185769 -0.8665055177 H 0.1201610000 0 O0_0 O -0.3533383390 0.3601613647 -1.2070149159 O1 -0.3770620000 2 O1_0 O -0.3292022887 0.5858423106 -1.1858515925 O1 -0.3770620000 2 C5_0 C -0.3600194287 0.0668800609 -0.9509342524 C3 -0.1201610000 2 H4_0 H -0.3671025137 0.1296753087 -1.0862081507 H 0.1201610000 0 H6_0 H -0.3493331858 0.0518912563 -0.8209923509 H 0.1201610000 0 H5_0 H -0.3715492714 -0.0514067115 -0.9303930889 H 0.1201610000 0 H5_1 H -0.3771893893 0.5495095142 -0.8133214837 H 0.1201610000 0 C5_1 C -0.3887401950 0.4319898282 -0.7928396140 C3 -0.1201610000 2 C4_1 C -0.3911568222 0.3316145891 -0.7058656897 C3 -0.0094750000 2 C6_1 C -0.4011849164 0.3754606343 -0.8535673752 C3 -0.1201610000 2 C3_1 C -0.4059265508 0.1772786095 -0.6775401303 C3 -0.3694294000 2 H4_1 H -0.3816757955 0.3680292387 -0.6575744684 H 0.1201610000 0 C7_1 C -0.4158533474 0.2248779109 -0.8271387367 C3 -0.1393062000 2 H6_1 H -0.3994058029 0.4477696045 -0.9228285905 H 0.1201610000 0 N1_1 N -0.4070532605 0.0733101976 -0.5865126804 N 0.6580224000 2 C2_1 C -0.4188973443 0.1238468651 -0.7383792897 C3 0.4659746000 2 H7_1 H -0.4248791479 0.1772685047 -0.8773977166 H 0.1201610000 0 O0_1 O -0.4196538001 -0.0860716239 -0.5581557250 O1 -0.3770620000 2 O1_1 O -0.3954894528 0.1381689755 -0.5368364288 O1 -0.3770620000 2 N0_1 N -0.4333584258 -0.0196692542 -0.7093165728 N -0.5066723000 2 C8_1 C -0.4479717170 -0.0667200634 -0.7501269334 C3 0.4517458000 2 H0_1 H -0.4329170622 -0.0882870079 -0.6429834757 H 0.3325750000 0 S0_1 S -0.4530088670 0.0591738898 -0.8557833037 S2 -0.0456008000 3 C9_1 C -0.4614977585 -0.2199109780 -0.7067393155 C3 -0.4854364000 2 C11_1 C -0.4731004038 -0.0809436357 -0.8423329397 C3 0.0995224000 2 C0_1 C -0.4608874487 -0.3535124984 -0.6202019504 C2 0.5043514000 1 C10_1 C -0.4756221314 -0.2242338944 -0.7603289792 C3 -0.1193350000 2 C1_1 C -0.4849317528 -0.0386922955 -0.9151318435 C4 -0.1639421000 3 N2_1 N -0.4601682667 -0.4670434357 -0.5484450937 N -0.4826460000 1 H8_1 H -0.4871684989 -0.3365767636 -0.7379707069 H 0.1201610000 0 H1_1 H -0.4968393232 -0.1464421254 -0.8946080678 H 0.0677642000 0 H2_1 H -0.4805822436 -0.1707069959 -0.9756619673 H 0.0677642000 0 H3_1 H -0.4866728784 0.2342748119 -0.9321454016 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_635 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.6280041905 _cell_length_b 8.6094383586 _cell_length_c 41.5454273634 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.8778523681 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0045218888 0.5505430581 0.0999652789 S2 -0.0456008000 3 C8_0 C 0.0330244427 0.3606564137 0.0901411150 C3 0.4517458000 2 C11_0 C 0.0181463066 0.6064787821 0.0586558338 C3 0.0995224000 2 N0_0 N 0.0266708831 0.2396274992 0.1120553251 N -0.5066723000 2 C9_0 C 0.0656241084 0.3442698397 0.0555562114 C3 -0.4854364000 2 C1_0 C -0.0024702811 0.7689747840 0.0498565191 C4 -0.1639421000 3 C10_0 C 0.0556623706 0.4846035375 0.0382414396 C3 -0.1193350000 2 C2_0 C 0.0020331116 0.2357918016 0.1460676824 C3 0.4659746000 2 H0_0 H 0.0389494558 0.1290647315 0.1021173270 H 0.3325750000 0 C0_0 C 0.1028351081 0.2056908414 0.0389984278 C2 0.5043514000 1 H1_0 H -0.0128735519 0.7730645408 0.0244934742 H 0.0677642000 0 H2_0 H 0.0600285577 0.8477558236 0.0509544880 H 0.0677642000 0 H3_0 H -0.0712023075 0.8149054070 0.0666822818 H 0.0677642000 0 H8_0 H 0.0760970108 0.4927263775 0.0112992963 H 0.1201610000 0 C3_0 C -0.0091404851 0.0901950356 0.1635378196 C3 -0.3694294000 2 C7_0 C -0.0128396422 0.3716640544 0.1657553204 C3 -0.1393062000 2 N2_0 N 0.1344826628 0.0933822033 0.0241246794 N -0.4826460000 1 N1_0 N 0.0082445365 -0.0566532577 0.1468578065 N 0.6580224000 2 C4_0 C -0.0380427359 0.0852572518 0.1983795263 C3 -0.0094750000 2 C6_0 C -0.0409938059 0.3640565625 0.2000677268 C3 -0.1201610000 2 H7_0 H 0.0002860252 0.4853737098 0.1541043048 H 0.1201610000 0 O0_0 O 0.0007821209 -0.1785681273 0.1634025668 O1 -0.3770620000 2 O1_0 O 0.0307777701 -0.0598271428 0.1153414351 O1 -0.3770620000 2 C5_0 C -0.0558897255 0.2207981499 0.2166589294 C3 -0.1201610000 2 H4_0 H -0.0460683879 -0.0271810856 0.2106458212 H 0.1201610000 0 H6_0 H -0.0505427192 0.4725033806 0.2140662055 H 0.1201610000 0 H5_0 H -0.0798102672 0.2146741581 0.2435829113 H 0.1201610000 0 N1_1 N -0.2491044608 0.5132064379 0.1037160539 N 0.6580224000 2 O0_1 O -0.2716856574 0.5167308890 0.1352486514 O1 -0.3770620000 2 O1_1 O -0.2402806894 0.6352943170 0.0871395240 O1 -0.3770620000 2 C3_1 C -0.2329754262 0.3664420810 0.0870941174 C3 -0.3694294000 2 C2_1 C -0.2425924934 0.2209147779 0.1045131004 C3 0.4659746000 2 C4_1 C -0.2071946549 0.3709116209 0.0522156945 C3 -0.0094750000 2 N0_1 N -0.2666473883 0.2175998455 0.1384987233 N -0.5066723000 2 C7_1 C -0.2264714707 0.0850165057 0.0848100221 C3 -0.1393062000 2 C5_1 C -0.1897824857 0.2355716629 0.0339123879 C3 -0.1201610000 2 H4_1 H -0.2033468912 0.4842534586 0.0404614107 H 0.1201610000 0 C8_1 C -0.2714909808 0.0971562388 0.1604212584 C3 0.4517458000 2 H0_1 H -0.2791650889 0.3282975947 0.1483824123 H 0.3325750000 0 C6_1 C -0.2004047497 0.0921869624 0.0505022565 C3 -0.1201610000 2 H7_1 H -0.2369580340 -0.0288144228 0.0964661838 H 0.1201610000 0 H5_1 H -0.1697346815 0.2388741055 0.0069349085 H 0.1201610000 0 S0_1 S -0.2384609150 -0.0941688278 0.1504192062 S2 -0.0456008000 3 C9_1 C -0.2992066986 0.1150554975 0.1950472197 C3 -0.4854364000 2 H6_1 H -0.1889197318 -0.0147511404 0.0360327547 H 0.1201610000 0 C11_1 C -0.2560250731 -0.1486533218 0.1916213538 C3 0.0995224000 2 C0_1 C -0.3317359425 0.2553661272 0.2117072463 C2 0.5043514000 1 C10_1 C -0.2882532293 -0.0253393475 0.2121995490 C3 -0.1193350000 2 C1_1 C -0.2358624778 -0.3110126908 0.2004257861 C4 -0.1639421000 3 N2_1 N -0.3594549143 0.3688049192 0.2267904908 N -0.4826460000 1 H8_1 H -0.3009135031 -0.0324244181 0.2390357759 H 0.1201610000 0 H1_1 H -0.1682192151 -0.3584919829 0.1832885829 H 0.0677642000 0 H2_1 H -0.2238151228 -0.3123314649 0.2255756447 H 0.0677642000 0 H3_1 H -0.2992727671 -0.3890330915 0.2000494340 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_636 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8956261288 _cell_length_b 21.0136327294 _cell_length_c 14.4787578432 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.9764514104 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4355895684 0.1581008349 0.3421600720 S2 -0.0456008000 3 C8_0 C -0.2817399029 0.1719787570 0.4509081548 C3 0.4517458000 2 C11_0 C -0.3981139569 0.0759664820 0.3532473237 C3 0.0995224000 2 N0_0 N -0.2246008053 0.2295052922 0.4922855528 N -0.5066723000 2 C9_0 C -0.2061897887 0.1141205539 0.4942165841 C3 -0.4854364000 2 C1_0 C -0.4909535460 0.0319600454 0.2774727749 C4 -0.1639421000 3 C10_0 C -0.2734819346 0.0604173825 0.4374191947 C3 -0.1193350000 2 C2_0 C -0.2698381356 0.2909446930 0.4639745953 C3 0.4659746000 2 H0_0 H -0.1164075664 0.2281548167 0.5568794867 H 0.3325750000 0 C0_0 C -0.0690291585 0.1108433945 0.5827826860 C2 0.5043514000 1 H1_0 H -0.3673050286 0.0463755316 0.2113728669 H 0.0677642000 0 H2_0 H -0.7690627112 0.0309483157 0.2679408165 H 0.0677642000 0 H3_0 H -0.4057926708 -0.0162546764 0.2945356346 H 0.0677642000 0 H8_0 H -0.2295705191 0.0115253268 0.4583210942 H 0.1201610000 0 C3_0 C -0.1618669066 0.3424962549 0.5212548754 C3 -0.3694294000 2 C7_0 C -0.4189243676 0.3074290919 0.3796071771 C3 -0.1393062000 2 N2_0 N 0.0491146570 0.1086102808 0.6560212735 N -0.4826460000 1 N1_0 N 0.0067049761 0.3326330860 0.6065120540 N 0.6580224000 2 C4_0 C -0.2079720299 0.4059968279 0.4937519476 C3 -0.0094750000 2 C6_0 C -0.4600028443 0.3702303340 0.3535892203 C3 -0.1201610000 2 H7_0 H -0.5056264624 0.2703657085 0.3334643910 H 0.1201610000 0 O0_0 O 0.0546625699 0.2764457556 0.6353860582 O1 -0.3770620000 2 O1_0 O 0.1079975572 0.3796844749 0.6506513103 O1 -0.3770620000 2 C5_0 C -0.3553802029 0.4201419836 0.4109699509 C3 -0.1201610000 2 H4_0 H -0.1206458175 0.4431263771 0.5396772087 H 0.1201610000 0 H6_0 H -0.5785804820 0.3803092508 0.2880918632 H 0.1201610000 0 H5_0 H -0.3879205417 0.4695210527 0.3902690250 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_637 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 26.0563128883 _cell_length_b 12.2133107577 _cell_length_c 15.1152821746 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.6011364375 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2917845320 0.8842975587 -0.6141576149 S2 -0.0456008000 3 C8_0 C 0.3351111715 0.8345522850 -0.5368779204 C3 0.4517458000 2 C11_0 C 0.3067847543 1.0199578171 -0.5905727757 C3 0.0995224000 2 N0_0 N 0.3459229595 0.7270755862 -0.5186566629 N -0.5066723000 2 C9_0 C 0.3604589198 0.9218307589 -0.4945907878 C3 -0.4854364000 2 C1_0 C 0.2784696846 1.1110418961 -0.6347425221 C4 -0.1639421000 3 C10_0 C 0.3439024475 1.0264061280 -0.5260958895 C3 -0.1193350000 2 C2_0 C 0.3227538958 0.6313938746 -0.5443843056 C3 0.4659746000 2 H0_0 H 0.3764552466 0.7118690635 -0.4758718751 H 0.3325750000 0 C0_0 C 0.3981366723 0.9065805409 -0.4284705375 C2 0.5043514000 1 H1_0 H 0.2372110181 1.1086127265 -0.6208756145 H 0.0677642000 0 H2_0 H 0.2825617341 1.1106475681 -0.7069311741 H 0.0677642000 0 H3_0 H 0.2936895747 1.1891262621 -0.6102453165 H 0.0677642000 0 H8_0 H 0.3579430661 1.1035146518 -0.4990589549 H 0.1201610000 0 C3_0 C 0.3436610392 0.5279521626 -0.5167662291 C3 -0.3694294000 2 C7_0 C 0.2778659395 0.6281482615 -0.5976948614 C3 -0.1393062000 2 N2_0 N 0.4301655136 0.8943468793 -0.3742862715 N -0.4826460000 1 N1_0 N 0.3895175034 0.5189753784 -0.4639737461 N 0.6580224000 2 C4_0 C 0.3193263752 0.4290534824 -0.5399828308 C3 -0.0094750000 2 C6_0 C 0.2547590874 0.5297052382 -0.6197368423 C3 -0.1201610000 2 H7_0 H 0.2597761073 0.7035403451 -0.6202451104 H 0.1201610000 0 O0_0 O 0.4099558273 0.6054902230 -0.4327361748 O1 -0.3770620000 2 O1_0 O 0.4085847209 0.4272626831 -0.4493394083 O1 -0.3770620000 2 C5_0 C 0.2749203846 0.4292612286 -0.5906484673 C3 -0.1201610000 2 H4_0 H 0.3362259027 0.3535657187 -0.5148758458 H 0.1201610000 0 H6_0 H 0.2194610010 0.5308838223 -0.6590397879 H 0.1201610000 0 H5_0 H 0.2548411145 0.3535669993 -0.6067605410 H 0.1201610000 0 O1_1 O 0.1828302506 0.7705930240 -0.6959140423 O1 -0.3770620000 2 N1_1 N 0.1593018457 0.8546622437 -0.7197876431 N 0.6580224000 2 O0_1 O 0.1752969480 0.9492749687 -0.6982860201 O1 -0.3770620000 2 C3_1 C 0.1134189172 0.8441770691 -0.7719593236 C3 -0.3694294000 2 C2_1 C 0.0823419071 0.9363559743 -0.7970927042 C3 0.4659746000 2 C4_1 C 0.0993589406 0.7372972251 -0.7967420573 C3 -0.0094750000 2 N0_1 N 0.0970665059 1.0405172330 -0.7739507044 N -0.5066723000 2 C7_1 C 0.0368085375 0.9129747470 -0.8449571047 C3 -0.1393062000 2 C5_1 C 0.0551395996 0.7181625997 -0.8452267589 C3 -0.1201610000 2 H4_1 H 0.1239986766 0.6706574068 -0.7750980727 H 0.1201610000 0 C8_1 C 0.0768416654 1.1405031666 -0.7959269061 C3 0.4517458000 2 H0_1 H 0.1305345991 1.0398815970 -0.7363843848 H 0.3325750000 0 C6_1 C 0.0236559593 0.8068821882 -0.8682513772 C3 -0.1201610000 2 H7_1 H 0.0100436246 0.9778837587 -0.8625764255 H 0.1201610000 0 H5_1 H 0.0439879840 0.6350563674 -0.8628127507 H 0.1201610000 0 S0_1 S 0.0279880864 1.1638741221 -0.8718412764 S2 -0.0456008000 3 C9_1 C 0.0949018055 1.2407334006 -0.7620250826 C3 -0.4854364000 2 H6_1 H -0.0125013897 0.7934027345 -0.9032138088 H 0.1201610000 0 C11_1 C 0.0313854953 1.3049527593 -0.8595869198 C3 0.0995224000 2 C0_1 C 0.1340097556 1.2503077279 -0.6973374393 C2 0.5043514000 1 C10_1 C 0.0685571097 1.3330208450 -0.7992229505 C3 -0.1193350000 2 C1_1 C -0.0043931073 1.3760551024 -0.9114622600 C4 -0.1639421000 3 N2_1 N 0.1661487528 1.2609781765 -0.6431666675 N -0.4826460000 1 H8_1 H 0.0768925979 1.4170350291 -0.7797601466 H 0.1201610000 0 H1_1 H -0.0060670172 1.4579773276 -0.8820444717 H 0.0677642000 0 H2_1 H -0.0436072378 1.3428181387 -0.9122498256 H 0.0677642000 0 H3_1 H 0.0077031128 1.3843847664 -0.9806392305 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_638 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 23.4182406566 _cell_length_b 7.6234552978 _cell_length_c 13.4409775884 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4849265721 0.1414596018 0.2837469200 S2 -0.0456008000 3 C8_0 C 0.4661937378 0.2037627378 0.4033264485 C3 0.4517458000 2 C11_0 C 0.5551662944 0.0965424981 0.3167588827 C3 0.0995224000 2 N0_0 N 0.4116142169 0.2412062178 0.4344331476 N -0.5066723000 2 C9_0 C 0.5138865506 0.1910247811 0.4658784050 C3 -0.4854364000 2 C1_0 C 0.5960905341 0.0281123256 0.2412978219 C4 -0.1639421000 3 C10_0 C 0.5638777121 0.1293434012 0.4155058786 C3 -0.1193350000 2 C2_0 C 0.3650636711 0.2946787687 0.3798750632 C3 0.4659746000 2 H0_0 H 0.4012155365 0.2160946380 0.5075709567 H 0.3325750000 0 C0_0 C 0.5137070583 0.2344375239 0.5676743234 C2 0.5043514000 1 H1_0 H 0.5813503913 -0.0973080837 0.2104905539 H 0.0677642000 0 H2_0 H 0.6376163395 0.0049825986 0.2766625116 H 0.0677642000 0 H3_0 H 0.6022766080 0.1194651981 0.1789761832 H 0.0677642000 0 H8_0 H 0.6045804300 0.1101391131 0.4530453657 H 0.1201610000 0 C3_0 C 0.3082891210 0.2812136015 0.4188523159 C3 -0.3694294000 2 C7_0 C 0.3707037108 0.3664455108 0.2834807502 C3 -0.1393062000 2 N2_0 N 0.5156373507 0.2701852124 0.6524030240 N -0.4826460000 1 N1_0 N 0.2964317597 0.2052455679 0.5144350080 N 0.6580224000 2 C4_0 C 0.2610150424 0.3374741242 0.3628211126 C3 -0.0094750000 2 C6_0 C 0.3236538232 0.4208114685 0.2293816233 C3 -0.1201610000 2 H7_0 H 0.4132505133 0.3860006929 0.2528656859 H 0.1201610000 0 O0_0 O 0.3373768605 0.1754568661 0.5733868006 O1 -0.3770620000 2 O1_0 O 0.2462405952 0.1685298585 0.5368502824 O1 -0.3770620000 2 C5_0 C 0.2681974249 0.4063080374 0.2684995444 C3 -0.1201610000 2 H4_0 H 0.2190592413 0.3256710649 0.3969808957 H 0.1201610000 0 H6_0 H 0.3297740607 0.4795405966 0.1562003427 H 0.1201610000 0 H5_0 H 0.2317955844 0.4514972241 0.2250397223 H 0.1201610000 0 H4_1 H 0.3956872573 -0.1051952107 0.2051990192 H 0.1201610000 0 C4_1 C 0.3624411886 -0.1246640274 0.2604014459 C3 -0.0094750000 2 C3_1 C 0.3061589057 -0.0795249521 0.2349045070 C3 -0.3694294000 2 C5_1 C 0.3749669726 -0.1934265820 0.3528127587 C3 -0.1201610000 2 N1_1 N 0.2978456638 -0.0075084622 0.1376383527 N 0.6580224000 2 C2_1 C 0.2602378251 -0.1061644018 0.3039336997 C3 0.4659746000 2 C6_1 C 0.3305120986 -0.2214521080 0.4211466243 C3 -0.1201610000 2 H5_1 H 0.4188587796 -0.2271240873 0.3715464392 H 0.1201610000 0 O0_1 O 0.2485320012 0.0440548606 0.1115385488 O1 -0.3770620000 2 O1_1 O 0.3394494241 0.0043587321 0.0800475853 O1 -0.3770620000 2 N0_1 N 0.2055460425 -0.0620135369 0.2777140112 N -0.5066723000 2 C7_1 C 0.2747107381 -0.1798924213 0.3970625462 C3 -0.1393062000 2 H6_1 H 0.3398354667 -0.2791226691 0.4935245018 H 0.1201610000 0 C8_1 C 0.1545114493 -0.0835219530 0.3258219903 C3 0.4517458000 2 H0_1 H 0.2040417638 -0.0104226956 0.2063548917 H 0.3325750000 0 H7_1 H 0.2418681199 -0.2066255744 0.4520822813 H 0.1201610000 0 S0_1 S 0.1442124210 -0.1572742895 0.4457011635 S2 -0.0456008000 3 C9_1 C 0.1015671146 -0.0496503351 0.2805502808 C3 -0.4854364000 2 C11_1 C 0.0702645489 -0.1459155514 0.4362739396 C3 0.0995224000 2 C0_1 C 0.0980164752 0.0129745052 0.1823204276 C2 0.5043514000 1 C10_1 C 0.0543153121 -0.0867301696 0.3444045301 C3 -0.1193350000 2 C1_1 C 0.0341493750 -0.1983740257 0.5225911964 C4 -0.1639421000 3 N2_1 N 0.0976133097 0.0674092387 0.1007735237 N -0.4826460000 1 H8_1 H 0.0102354281 -0.0733498502 0.3204020071 H 0.1201610000 0 H1_1 H 0.0441715743 -0.3319856199 0.5478445159 H 0.0677642000 0 H2_1 H 0.0398075080 -0.1094299081 0.5862476458 H 0.0677642000 0 H3_1 H -0.0111727307 -0.1929853879 0.5023291957 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_639 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.5071569813 _cell_length_b 3.9363342640 _cell_length_c 17.3129461824 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.5994138394 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3881265895 0.5560062847 0.7796246626 S2 -0.0456008000 3 C8_0 C 0.3990910321 0.5319562755 0.8821604583 C3 0.4517458000 2 C11_0 C 0.4318940566 0.7515683323 0.7782962837 C3 0.0995224000 2 N0_0 N 0.3755208388 0.4173333465 0.9294281750 N -0.5066723000 2 C9_0 C 0.4358670639 0.6709164261 0.9135200040 C3 -0.4854364000 2 C1_0 C 0.4409574256 0.8548074709 0.7019595472 C4 -0.1639421000 3 C10_0 C 0.4539804748 0.7949394160 0.8538141392 C3 -0.1193350000 2 C2_0 C 0.3405933693 0.2542045082 0.9117024982 C3 0.4659746000 2 H0_0 H 0.3843499450 0.4702802266 0.9895917035 H 0.3325750000 0 C0_0 C 0.4525332794 0.6904640519 0.9956970478 C2 0.5043514000 1 H1_0 H 0.4470242801 0.6369080695 0.6670737288 H 0.0677642000 0 H2_0 H 0.4665868700 1.0191040251 0.7144888521 H 0.0677642000 0 H3_0 H 0.4171295482 0.9983111460 0.6640008045 H 0.0677642000 0 H8_0 H 0.4823103879 0.9163534447 0.8676418718 H 0.1201610000 0 C3_0 C 0.3201383279 0.1863598457 0.9724458115 C3 -0.3694294000 2 C7_0 C 0.3227377275 0.1405578353 0.8341248896 C3 -0.1393062000 2 N2_0 N 0.4661037498 0.7070795951 1.0641027354 N -0.4826460000 1 N1_0 N 0.3344866433 0.2862946644 1.0537435064 N 0.6580224000 2 C4_0 C 0.2839245451 0.0230278363 0.9538932265 C3 -0.0094750000 2 C6_0 C 0.2873350104 -0.0234661081 0.8177063142 C3 -0.1201610000 2 H7_0 H 0.3374507473 0.1747590555 0.7862707880 H 0.1201610000 0 O0_0 O 0.3153927020 0.2166766049 1.1035958134 O1 -0.3770620000 2 O1_0 O 0.3663318991 0.4466697590 1.0730849831 O1 -0.3770620000 2 C5_0 C 0.2671445770 -0.0802100006 0.8773352634 C3 -0.1201610000 2 H4_0 H 0.2696808352 -0.0158072151 1.0023099746 H 0.1201610000 0 H6_0 H 0.2753271094 -0.1113053713 0.7571857576 H 0.1201610000 0 H5_0 H 0.2389192394 -0.2039900526 0.8640635086 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_640 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 24.5563472245 _cell_length_b 3.9856047863 _cell_length_c 30.3503072657 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.0529967469 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.7856607200 0.8426624248 0.9466348898 S2 -0.0456008000 3 C8_0 C -1.7719121111 0.6787823527 0.9919642719 C3 0.4517458000 2 C11_0 C -1.8684797185 0.9659592890 0.9994505725 C3 0.0995224000 2 N0_0 N -1.7142001382 0.5224021665 0.9790982864 N -0.5066723000 2 C9_0 C -1.8302348039 0.7210758722 1.0465216948 C3 -0.4854364000 2 C1_0 C -1.9121169371 1.1252642601 0.9863371215 C4 -0.1639421000 3 C10_0 C -1.8842158443 0.8854277612 1.0497101257 C3 -0.1193350000 2 C2_0 C -1.6538585904 0.4447737030 0.9296808528 C3 0.4659746000 2 H0_0 H -1.7157460274 0.4312318558 1.0118803587 H 0.3325750000 0 C0_0 C -1.8358239084 0.5883562646 1.0921612438 C2 0.5043514000 1 H1_0 H -1.9588371798 1.2227530294 1.0241963994 H 0.0677642000 0 H2_0 H -1.9262205308 0.9435695436 0.9674886484 H 0.0677642000 0 H3_0 H -1.8858594863 1.3326153480 0.9568820709 H 0.0677642000 0 H8_0 H -1.9333474116 0.9397992604 1.0885463065 H 0.1201610000 0 C3_0 C -1.6025798795 0.2601959652 0.9282104590 C3 -0.3694294000 2 C7_0 C -1.6379690290 0.5393399350 0.8783013153 C3 -0.1393062000 2 N2_0 N -1.8409043933 0.4663111162 1.1296195433 N -0.4826460000 1 N1_0 N -1.6125073927 0.1361339039 0.9769138563 N 0.6580224000 2 C4_0 C -1.5397828943 0.1842762887 0.8777911003 C3 -0.0094750000 2 C6_0 C -1.5758535257 0.4610432194 0.8292526753 C3 -0.1201610000 2 H7_0 H -1.6738514473 0.6807636592 0.8757735672 H 0.1201610000 0 O0_0 O -1.5668291944 -0.0361546940 0.9721911131 O1 -0.3770620000 2 O1_0 O -1.6676702291 0.2002597677 1.0238183431 O1 -0.3770620000 2 C5_0 C -1.5258679607 0.2829587756 0.8283560519 C3 -0.1201610000 2 H4_0 H -1.5031850805 0.0427684765 0.8794153704 H 0.1201610000 0 H6_0 H -1.5669767552 0.5434615488 0.7912135635 H 0.1201610000 0 H5_0 H -1.4770565215 0.2201271970 0.7895997556 H 0.1201610000 0 N2_1 N -1.6594797384 0.9495672622 0.7951743078 N -0.4826460000 1 C0_1 C -1.6633561688 0.8841442819 0.7595035525 C2 0.5043514000 1 C9_1 C -1.6666667421 0.8125745348 0.7157228197 C3 -0.4854364000 2 C8_1 C -1.7227193834 0.8959913658 0.7164677310 C3 0.4517458000 2 C10_1 C -1.6124893756 0.6639996940 0.6648032206 C3 -0.1193350000 2 S0_1 S -1.7066754469 0.7889144176 0.6544082068 S2 -0.0456008000 3 N0_1 N -1.7794391689 1.0543049473 0.7604113645 N -0.5066723000 2 C11_1 C -1.6258892531 0.6348724734 0.6272735615 C3 0.0995224000 2 H8_1 H -1.5653055602 0.5784377523 0.6568909595 H 0.1201610000 0 C2_1 C -1.8404030541 1.1343921991 0.7709223652 C3 0.4659746000 2 H0_1 H -1.7769253361 1.1401779285 0.7914427110 H 0.3325750000 0 C1_1 C -1.5811307154 0.5008196690 0.5700427094 C4 -0.1639421000 3 C3_1 C -1.8898855639 1.3268867642 0.8189375980 C3 -0.3694294000 2 C7_1 C -1.8585684380 1.0319107025 0.7367742944 C3 -0.1393062000 2 H1_1 H -1.5594130903 0.7054219700 0.5396337095 H 0.0677642000 0 H2_1 H -1.6084914977 0.3342733820 0.5606652747 H 0.0677642000 0 H3_1 H -1.5388868579 0.3592984695 0.5641713044 H 0.0677642000 0 N1_1 N -1.8772788397 1.4563646207 0.8561609323 N 0.6580224000 2 C4_1 C -1.9532358334 1.4049301590 0.8308324886 C3 -0.0094750000 2 C6_1 C -1.9214501709 1.1102605050 0.7496152218 C3 -0.1201610000 2 H7_1 H -1.8242163635 0.8801686994 0.7002420034 H 0.1201610000 0 O0_1 O -1.8221196796 1.3837126390 0.8487876360 O1 -0.3770620000 2 O1_1 O -1.9206721915 1.6422080697 0.8948064746 O1 -0.3770620000 2 C5_1 C -1.9695286673 1.2981277523 0.7967748667 C3 -0.1201610000 2 H4_1 H -1.9883914962 1.5543096728 0.8674394461 H 0.1201610000 0 H6_1 H -1.9325600549 1.0193948701 0.7219410165 H 0.1201610000 0 H5_1 H -2.0188174422 1.3624422421 0.8065614809 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_641 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6437131310 _cell_length_b 11.4887883433 _cell_length_c 13.8708883562 _cell_angle_alpha 90.0924702530 _cell_angle_beta 91.4887906209 _cell_angle_gamma 79.8873241990 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9652981813 0.9636759382 0.6657486510 S2 -0.0456008000 3 C8_0 C 1.0445407922 0.9906022929 0.7798822644 C3 0.4517458000 2 C11_0 C 1.0220513066 0.8112175084 0.6799332702 C3 0.0995224000 2 N0_0 N 1.0473100539 1.0985487705 0.8211911514 N -0.5066723000 2 C9_0 C 1.1094958145 0.8836930931 0.8278666568 C3 -0.4854364000 2 C1_0 C 0.9929077063 0.7306491515 0.5992310272 C4 -0.1639421000 3 C10_0 C 1.0937189986 0.7829676431 0.7699599095 C3 -0.1193350000 2 C2_0 C 0.9822856695 1.2114586252 0.7908639568 C3 0.4659746000 2 H0_0 H 1.1021824371 1.0974875737 0.8902595471 H 0.3325750000 0 C0_0 C 1.1866406623 0.8783449744 0.9214265023 C2 0.5043514000 1 H1_0 H 1.0634565075 0.7501798353 0.5347994600 H 0.0677642000 0 H2_0 H 0.8517697768 0.7377998224 0.5788791042 H 0.0677642000 0 H3_0 H 1.0431741513 0.6387825266 0.6208636613 H 0.0677642000 0 H8_0 H 1.1336271826 0.6925616780 0.7953412079 H 0.1201610000 0 C3_0 C 0.9797484152 1.3079427379 0.8568105127 C3 -0.3694294000 2 C7_0 C 0.9138601158 1.2403419328 0.6965046845 C3 -0.1393062000 2 N2_0 N 1.2522482610 0.8742938499 0.9989297928 N -0.4826460000 1 N1_0 N 1.0411359185 1.2901470957 0.9551974383 N 0.6580224000 2 C4_0 C 0.9164194584 1.4252254350 0.8278140519 C3 -0.0094750000 2 C6_0 C 0.8529340868 1.3566333314 0.6691897086 C3 -0.1201610000 2 H7_0 H 0.9103209986 1.1709550965 0.6434131765 H 0.1201610000 0 O0_0 O 0.9961474884 1.3700966611 1.0151235875 O1 -0.3770620000 2 O1_0 O 1.1409038239 1.1940283957 0.9788631376 O1 -0.3770620000 2 C5_0 C 0.8550143426 1.4501953034 0.7342413525 C3 -0.1201610000 2 H4_0 H 0.9205054816 1.4948783546 0.8806788433 H 0.1201610000 0 H6_0 H 0.8023898231 1.3758897740 0.5956780366 H 0.1201610000 0 H5_0 H 0.8075237063 1.5407664169 0.7105867799 H 0.1201610000 0 O0_1 O 0.7167114600 0.9255670098 0.4729175345 O1 -0.3770620000 2 N1_1 N 0.6521292584 1.0266654183 0.4380724595 N 0.6580224000 2 O1_1 O 0.6693162503 1.1188629565 0.4817548636 O1 -0.3770620000 2 C3_1 C 0.5597244849 1.0338663291 0.3463143394 C3 -0.3694294000 2 C2_1 C 0.5392358226 0.9312336937 0.2908269654 C3 0.4659746000 2 C4_1 C 0.4875502298 1.1480688163 0.3127188293 C3 -0.0094750000 2 N0_1 N 0.5987210933 0.8199455699 0.3274115462 N -0.5066723000 2 C7_1 C 0.4538484083 0.9514135147 0.1994646899 C3 -0.1393062000 2 C5_1 C 0.4005942853 1.1638197983 0.2239344962 C3 -0.1201610000 2 H4_1 H 0.5003184687 1.2223321493 0.3595433387 H 0.1201610000 0 C8_1 C 0.5903410310 0.7100103658 0.2910664752 C3 0.4517458000 2 H0_1 H 0.6516931392 0.8237707263 0.3965638169 H 0.3325750000 0 C6_1 C 0.3870146526 1.0646731006 0.1667521304 C3 -0.1201610000 2 H7_1 H 0.4330535016 0.8781426587 0.1533571239 H 0.1201610000 0 H5_1 H 0.3410140970 1.2518903143 0.1986618629 H 0.1201610000 0 S0_1 S 0.5612755022 0.6735913372 0.1712163422 S2 -0.0456008000 3 C9_1 C 0.6142768121 0.6073238866 0.3481536711 C3 -0.4854364000 2 H6_1 H 0.3197486538 1.0759557410 0.0963927772 H 0.1201610000 0 C11_1 C 0.5826557876 0.5234514832 0.1964465675 C3 0.0995224000 2 C0_1 C 0.6282524342 0.6089199654 0.4495874833 C2 0.5043514000 1 C10_1 C 0.6100391853 0.5025882927 0.2931282871 C3 -0.1193350000 2 C1_1 C 0.5620652562 0.4375831116 0.1179386449 C4 -0.1639421000 3 N2_1 N 0.6368261118 0.6100858671 0.5340422054 N -0.4826460000 1 H8_1 H 0.6191252199 0.4159468958 0.3262060665 H 0.1201610000 0 H1_1 H 0.6704557900 0.4291551086 0.0662732848 H 0.0677642000 0 H2_1 H 0.4354705334 0.4631230446 0.0775653863 H 0.0677642000 0 H3_1 H 0.5632343309 0.3498487572 0.1491748251 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_642 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3624082239 _cell_length_b 11.1338962366 _cell_length_c 13.9174382214 _cell_angle_alpha 101.6101182396 _cell_angle_beta 84.4398775615 _cell_angle_gamma 71.9193291292 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1115038587 0.3783868351 0.3101091203 S2 -0.0456008000 3 C8_0 C 0.0152699858 0.3301053076 0.4034617696 C3 0.4517458000 2 C11_0 C -0.0652937179 0.5146621118 0.3188247005 C3 0.0995224000 2 N0_0 N 0.0865553146 0.2223233812 0.4384954456 N -0.5066723000 2 C9_0 C -0.1500063775 0.4199124911 0.4412228576 C3 -0.4854364000 2 C1_0 C -0.0610574356 0.5987132175 0.2479273348 C4 -0.1639421000 3 C10_0 C -0.1933100010 0.5240600431 0.3922224617 C3 -0.1193350000 2 C2_0 C 0.2326859077 0.1167779565 0.4017481888 C3 0.4659746000 2 H0_0 H 0.0185765345 0.2127146846 0.5009965860 H 0.3325750000 0 C0_0 C -0.2626900279 0.4043801362 0.5160141350 C2 0.5043514000 1 H1_0 H 0.0511842891 0.5531584517 0.1886601684 H 0.0677642000 0 H2_0 H -0.0567500075 0.6942189470 0.2856365105 H 0.0677642000 0 H3_0 H -0.1744793342 0.6162776453 0.2118390059 H 0.0677642000 0 H8_0 H -0.3189883250 0.5990946857 0.4094863833 H 0.1201610000 0 C3_0 C 0.2781995092 0.0128446232 0.4514539827 C3 -0.3694294000 2 C7_0 C 0.3451087436 0.1026100860 0.3142417088 C3 -0.1393062000 2 N2_0 N -0.3565794993 0.3904346598 0.5775712860 N -0.4826460000 1 N1_0 N 0.1768579174 0.0125516472 0.5402360148 N 0.6580224000 2 C4_0 C 0.4276559399 -0.0958603224 0.4141683243 C3 -0.0094750000 2 C6_0 C 0.4926330889 -0.0042117244 0.2796916984 C3 -0.1201610000 2 H7_0 H 0.3156928085 0.1749642755 0.2706529789 H 0.1201610000 0 O0_0 O 0.2232037967 -0.0811594866 0.5788876937 O1 -0.3770620000 2 O1_0 O 0.0409834657 0.1085948349 0.5786219548 O1 -0.3770620000 2 C5_0 C 0.5354814445 -0.1043915025 0.3296258492 C3 -0.1201610000 2 H4_0 H 0.4529647475 -0.1725656121 0.4539920826 H 0.1201610000 0 H6_0 H 0.5748733994 -0.0113273410 0.2116291712 H 0.1201610000 0 H5_0 H 0.6508838587 -0.1882945037 0.3005155725 H 0.1201610000 0 H3_1 H 0.5147145544 0.2866292113 0.2389531129 H 0.0677642000 0 C1_1 C 0.6216086207 0.3064597271 0.2710314642 C4 -0.1639421000 3 C11_1 C 0.7859303143 0.2401110412 0.1996676241 C3 0.0995224000 2 H1_1 H 0.5920027812 0.4123875580 0.2907577544 H 0.0677642000 0 H2_1 H 0.6264831340 0.2736783097 0.3402609979 H 0.0677642000 0 S0_1 S 0.9203223359 0.0910369179 0.2098886067 S2 -0.0456008000 3 C10_1 C 0.8534043465 0.2767273326 0.1212787559 C3 -0.1193350000 2 C8_1 C 1.0689779707 0.0758876740 0.1092467125 C3 0.4517458000 2 C9_1 C 1.0140613795 0.1845893706 0.0686183942 C3 -0.4854364000 2 H8_1 H 0.7922188952 0.3672338919 0.1006656519 H 0.1201610000 0 N0_1 N 1.2188802357 -0.0259870314 0.0721405766 N -0.5066723000 2 C0_1 C 1.1061912923 0.1972376956 -0.0168301380 C2 0.5043514000 1 C2_1 C 1.2890926566 -0.1392792920 0.1010308325 C3 0.4659746000 2 H0_1 H 1.2947213014 -0.0214099002 0.0105201737 H 0.3325750000 0 N2_1 N 1.1829442584 0.2046103556 -0.0891923016 N -0.4826460000 1 C3_1 C 1.4411046456 -0.2381255208 0.0425271397 C3 -0.3694294000 2 C7_1 C 1.2190711994 -0.1661257196 0.1875518013 C3 -0.1393062000 2 N1_1 N 1.5250116392 -0.2256690499 -0.0474935620 N 0.6580224000 2 C4_1 C 1.5150055812 -0.3545441197 0.0711119755 C3 -0.0094750000 2 C6_1 C 1.2948107738 -0.2805662325 0.2148437572 C3 -0.1201610000 2 H7_1 H 1.1059870563 -0.0951588468 0.2367180563 H 0.1201610000 0 O0_1 O 1.6446967660 -0.3209229949 -0.1005953739 O1 -0.3770620000 2 O1_1 O 1.4762768528 -0.1180527583 -0.0723164756 O1 -0.3770620000 2 C5_1 C 1.4432830545 -0.3764486265 0.1565833886 C3 -0.1201610000 2 H4_1 H 1.6304364977 -0.4250180493 0.0235534016 H 0.1201610000 0 H6_1 H 1.2402005872 -0.2949666213 0.2840717236 H 0.1201610000 0 H5_1 H 1.5003910370 -0.4661695389 0.1791388156 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_643 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 83.1039930992 _cell_length_b 7.2725198419 _cell_length_c 3.9251190225 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4203925126 0.0058575843 0.5272373220 S2 -0.0456008000 3 C8_0 C -0.4253360411 -0.2103417357 0.3777664050 C3 0.4517458000 2 C11_0 C -0.4003515639 -0.0167937023 0.4063887126 C3 0.0995224000 2 N0_0 N -0.4399715768 -0.2966122332 0.3956187476 N -0.5066723000 2 C9_0 C -0.4118260880 -0.2948764383 0.2307822556 C3 -0.4854364000 2 C1_0 C -0.3885058749 0.1330784488 0.4709133000 C4 -0.1639421000 3 C10_0 C -0.3977679033 -0.1830507164 0.2527834608 C3 -0.1193350000 2 C2_0 C -0.4544903181 -0.2443602437 0.5288225955 C3 0.4659746000 2 H0_0 H -0.4405561004 -0.4289859822 0.2970453276 H 0.3325750000 0 C0_0 C -0.4124918993 -0.4678773275 0.0709826899 C2 0.5043514000 1 H1_0 H -0.3874729446 0.1647499363 0.7435923482 H 0.0677642000 0 H2_0 H -0.3920877654 0.2608973721 0.3429531598 H 0.0677642000 0 H3_0 H -0.3766180707 0.0915510930 0.3761482517 H 0.0677642000 0 H8_0 H -0.3861152513 -0.2266246536 0.1564691516 H 0.1201610000 0 C3_0 C -0.4679223716 -0.3684500321 0.5153148721 C3 -0.3694294000 2 C7_0 C -0.4572073854 -0.0714322907 0.6827884394 C3 -0.1393062000 2 N2_0 N -0.4132624382 -0.6102597528 -0.0679002514 N -0.4826460000 1 N1_0 N -0.4670490107 -0.5456486794 0.3559222602 N 0.6580224000 2 C4_0 C -0.4829003467 -0.3181653557 0.6528328534 C3 -0.0094750000 2 C6_0 C -0.4720478022 -0.0248765550 0.8179428895 C3 -0.1201610000 2 H7_0 H -0.4475503037 0.0291427033 0.6970591882 H 0.1201610000 0 O0_0 O -0.4538559531 -0.5998637691 0.2276283431 O1 -0.3770620000 2 O1_0 O -0.4793695725 -0.6434056993 0.3419377650 O1 -0.3770620000 2 C5_0 C -0.4850306619 -0.1485948039 0.8044263041 C3 -0.1201610000 2 H4_0 H -0.4927518762 -0.4160726560 0.6371944526 H 0.1201610000 0 H6_0 H -0.4734979685 0.1092377039 0.9383102714 H 0.1201610000 0 H5_0 H -0.4966797297 -0.1128580255 0.9125412077 H 0.1201610000 0 H1_1 H -0.3761373545 -0.4353994844 0.6507496503 H 0.0677642000 0 C1_1 C -0.3642743384 -0.4777479212 0.5559006382 C4 -0.1639421000 3 C11_1 C -0.3523563807 -0.3281894196 0.6171281833 C3 0.0995224000 2 H2_1 H -0.3607101126 -0.6051265389 0.6856994462 H 0.0677642000 0 H3_1 H -0.3653639368 -0.5106447383 0.2837906566 H 0.0677642000 0 S0_1 S -0.3323897643 -0.3527259423 0.4930006527 S2 -0.0456008000 3 C10_1 C -0.3547760616 -0.1613309139 0.7696146064 C3 -0.1193350000 2 C8_1 C -0.3272338842 -0.1366680517 0.6397642609 C3 0.4517458000 2 C9_1 C -0.3406320655 -0.0506234513 0.7883624689 C3 -0.4854364000 2 H8_1 H -0.3663577342 -0.1164360668 0.8676856189 H 0.1201610000 0 N0_1 N -0.3125317899 -0.0521652336 0.6169895985 N -0.5066723000 2 C0_1 C -0.3398733354 0.1226534830 0.9469481910 C2 0.5043514000 1 C2_1 C -0.2981481070 -0.1076065885 0.4812331705 C3 0.4659746000 2 H0_1 H -0.3117507889 0.0806868856 0.7123925709 H 0.3325750000 0 N2_1 N -0.3391274152 0.2651504963 1.0854863996 N -0.4826460000 1 C3_1 C -0.2845618677 0.0144242207 0.4867288130 C3 -0.3694294000 2 C7_1 C -0.2957421392 -0.2823332973 0.3319197604 C3 -0.1393062000 2 N1_1 N -0.2850790161 0.1928431841 0.6423094730 N 0.6580224000 2 C4_1 C -0.2697571665 -0.0399246867 0.3457926402 C3 -0.0094750000 2 C6_1 C -0.2810469056 -0.3330405896 0.1950922974 C3 -0.1201610000 2 H7_1 H -0.3055236570 -0.3814528583 0.3236074285 H 0.1201610000 0 O0_1 O -0.2981110557 0.2497066994 0.7742841870 O1 -0.3770620000 2 O1_1 O -0.2726390689 0.2887984571 0.6501228270 O1 -0.3770620000 2 C5_1 C -0.2679018925 -0.2115627145 0.2010611627 C3 -0.1201610000 2 H4_1 H -0.2598413310 0.0573489987 0.3531837810 H 0.1201610000 0 H6_1 H -0.2798321240 -0.4684801098 0.0790000303 H 0.1201610000 0 H5_1 H -0.2563012941 -0.2502319591 0.0947127599 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_644 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.5879457738 _cell_length_b 3.8921221405 _cell_length_c 17.2213081715 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.6932518972 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3887054550 0.6184536709 0.8953352567 S2 -0.0456008000 3 C8_0 C 0.3997548252 0.5658961584 0.9860933695 C3 0.4517458000 2 C11_0 C 0.4324082048 0.8020351933 0.8496009621 C3 0.0995224000 2 N0_0 N 0.3765274427 0.4422677225 1.0569999220 N -0.5066723000 2 C9_0 C 0.4364828178 0.6873095132 0.9800824590 C3 -0.4854364000 2 C1_0 C 0.4415610078 0.9173165334 0.7642012707 C4 -0.1639421000 3 C10_0 C 0.4544936254 0.8218326896 0.9023864848 C3 -0.1193350000 2 C2_0 C 0.3416399415 0.2896988254 1.0745526819 C3 0.4659746000 2 H0_0 H 0.3860854104 0.4713435988 1.1081762294 H 0.3325750000 0 C0_0 C 0.4533071794 0.6757320613 1.0447739414 C2 0.5043514000 1 H1_0 H 0.4476479937 0.7009817118 0.7216736494 H 0.0677642000 0 H2_0 H 0.4666302706 1.0833608819 0.7515891492 H 0.0677642000 0 H3_0 H 0.4183113509 1.0649220148 0.7511761312 H 0.0677642000 0 H8_0 H 0.4828205002 0.9321566541 0.8872515316 H 0.1201610000 0 C3_0 C 0.3223895461 0.1993791095 1.1560165906 C3 -0.3694294000 2 C7_0 C 0.3227082997 0.2087787421 1.0149478866 C3 -0.1393062000 2 N2_0 N 0.4669160734 0.6635727360 1.0990851024 N -0.4826460000 1 N1_0 N 0.3380859851 0.2638739807 1.2226551895 N 0.6580224000 2 C4_0 C 0.2863699458 0.0447224267 1.1742042518 C3 -0.0094750000 2 C6_0 C 0.2873432097 0.0568260140 1.0344948779 C3 -0.1201610000 2 H7_0 H 0.3363613593 0.2615689272 0.9520052716 H 0.1201610000 0 O0_0 O 0.3202501812 0.1729536271 1.2917339152 O1 -0.3770620000 2 O1_0 O 0.3699338305 0.4142039232 1.2099085739 O1 -0.3770620000 2 C5_0 C 0.2684361838 -0.0234928260 1.1146916621 C3 -0.1201610000 2 H4_0 H 0.2732923906 -0.0190807201 1.2368986213 H 0.1201610000 0 H6_0 H 0.2742913631 -0.0017414471 0.9859848036 H 0.1201610000 0 H5_0 H 0.2403346217 -0.1396164900 1.1301715111 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_645 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9276015840 _cell_length_b 22.0442692725 _cell_length_c 13.8475486436 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6217253053 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0949487268 0.4905331405 -0.8260064008 S2 -0.0456008000 3 C8_0 C -0.1928592002 0.4368910877 -0.9124889112 C3 0.4517458000 2 C11_0 C 0.0519096533 0.5425395004 -0.9110743257 C3 0.0995224000 2 N0_0 N -0.3410113578 0.3814184380 -0.8975698327 N -0.5066723000 2 C9_0 C -0.1127273765 0.4591081143 -1.0048992121 C3 -0.4854364000 2 C1_0 C 0.1767148885 0.6030985243 -0.8794080158 C4 -0.1639421000 3 C10_0 C 0.0269326388 0.5190041594 -1.0022682875 C3 -0.1193350000 2 C2_0 C -0.4256493704 0.3504633274 -0.8148837304 C3 0.4659746000 2 H0_0 H -0.4142559867 0.3574014775 -0.9585948883 H 0.3325750000 0 C0_0 C -0.1820706660 0.4258470666 -1.0895482510 C2 0.5043514000 1 H1_0 H 0.3644578959 0.5997960787 -0.8211636072 H 0.0677642000 0 H2_0 H -0.0325183156 0.6314832148 -0.8518605889 H 0.0677642000 0 H3_0 H 0.2944571828 0.6267507842 -0.9406293671 H 0.0677642000 0 H8_0 H 0.1098254605 0.5433630684 -1.0666542346 H 0.1201610000 0 C3_0 C -0.6028079786 0.2936227668 -0.8209566452 C3 -0.3694294000 2 C7_0 C -0.3440167315 0.3710506165 -0.7212840299 C3 -0.1393062000 2 N2_0 N -0.2493881962 0.3977793174 -1.1587026884 N -0.4826460000 1 N1_0 N -0.7120775079 0.2688113264 -0.9111986589 N 0.6580224000 2 C4_0 C -0.6828309618 0.2600808591 -0.7375636330 C3 -0.0094750000 2 C6_0 C -0.4235040364 0.3370487483 -0.6401005735 C3 -0.1201610000 2 H7_0 H -0.2049596114 0.4132940126 -0.7125871589 H 0.1201610000 0 O0_0 O -0.8947667616 0.2225589584 -0.9112945683 O1 -0.3770620000 2 O1_0 O -0.6249503844 0.2945696062 -0.9894721593 O1 -0.3770620000 2 C5_0 C -0.5937134821 0.2812916543 -0.6474474659 C3 -0.1201610000 2 H4_0 H -0.8148144497 0.2170105353 -0.7455702234 H 0.1201610000 0 H6_0 H -0.3463619834 0.3534964831 -0.5692735379 H 0.1201610000 0 H5_0 H -0.6524749675 0.2548312080 -0.5833142097 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_646 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.3318774127 _cell_length_b 8.1357875775 _cell_length_c 43.6285792187 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.1453923422 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5179257520 -0.3346460816 -0.8521411310 S2 -0.0456008000 3 C8_0 C -0.4266504659 -0.2014457382 -0.8350547436 C3 0.4517458000 2 C11_0 C -0.5361113290 -0.2207615029 -0.8860722140 C3 0.0995224000 2 N0_0 N -0.3851719824 -0.2045325027 -0.8045912785 N -0.5066723000 2 C9_0 C -0.4110827291 -0.0738104602 -0.8554082426 C3 -0.4854364000 2 C1_0 C -0.6116313141 -0.2744992092 -0.9122496544 C4 -0.1639421000 3 C10_0 C -0.4748250340 -0.0854333511 -0.8842183523 C3 -0.1193350000 2 C2_0 C -0.3787517497 -0.3345103031 -0.7844287852 C3 0.4659746000 2 H0_0 H -0.3745381976 -0.0934024708 -0.7932317114 H 0.3325750000 0 C0_0 C -0.3407698169 0.0521597978 -0.8467806810 C2 0.5043514000 1 H1_0 H -0.5844425289 -0.3771536768 -0.9253698207 H 0.0677642000 0 H2_0 H -0.6285414872 -0.1707480232 -0.9281227987 H 0.0677642000 0 H3_0 H -0.6829179319 -0.3127878995 -0.9041791927 H 0.0677642000 0 H8_0 H -0.4749470094 0.0068197489 -0.9022792702 H 0.1201610000 0 C3_0 C -0.3728897918 -0.3089963300 -0.7518390392 C3 -0.3694294000 2 C7_0 C -0.3773464076 -0.4985004182 -0.7948908335 C3 -0.1393062000 2 N2_0 N -0.2817143814 0.1548083027 -0.8386440236 N -0.4826460000 1 N1_0 N -0.3789889722 -0.1477603687 -0.7386828345 N 0.6580224000 2 C4_0 C -0.3665461922 -0.4430175402 -0.7313379042 C3 -0.0094750000 2 C6_0 C -0.3717644915 -0.6288008266 -0.7744048268 C3 -0.1201610000 2 H7_0 H -0.3777613519 -0.5217185573 -0.8194732798 H 0.1201610000 0 O0_0 O -0.3926607687 -0.1345452617 -0.7110957042 O1 -0.3770620000 2 O1_0 O -0.3716538353 -0.0226466942 -0.7555747925 O1 -0.3770620000 2 C5_0 C -0.3665657409 -0.6020971055 -0.7424341105 C3 -0.1201610000 2 H4_0 H -0.3606527604 -0.4158847734 -0.7067497280 H 0.1201610000 0 H6_0 H -0.3693738257 -0.7536096971 -0.7832564889 H 0.1201610000 0 H5_0 H -0.3617632361 -0.7066657890 -0.7267665952 H 0.1201610000 0 H1_1 H -0.6198138979 -0.6559763301 -0.8273285928 H 0.0677642000 0 C1_1 C -0.5970241816 -0.7728140685 -0.8370943479 C4 -0.1639421000 3 C11_1 C -0.6723953458 -0.8283296246 -0.8631844193 C3 0.0995224000 2 H2_1 H -0.5220573880 -0.7533734752 -0.8445024989 H 0.0677642000 0 H3_1 H -0.5903136046 -0.8664203288 -0.8188280782 H 0.0677642000 0 S0_1 S -0.6936100690 -0.7128733143 -0.8969160830 S2 -0.0456008000 3 C10_1 C -0.7321109362 -0.9655049063 -0.8649839611 C3 -0.1193350000 2 C8_1 C -0.7859957509 -0.8457842843 -0.9135626662 C3 0.4517458000 2 C9_1 C -0.7977378375 -0.9768354974 -0.8934620056 C3 -0.4854364000 2 H8_1 H -0.7291567029 -1.0584633494 -0.8469433057 H 0.1201610000 0 N0_1 N -0.8338996673 -0.8380913981 -0.9432896788 N -0.5066723000 2 C0_1 C -0.8661978395 -1.1061287140 -0.9016807275 C2 0.5043514000 1 C2_1 C -0.8467930301 -0.7081700144 -0.9634433427 C3 0.4659746000 2 H0_1 H -0.8590828849 -0.9470797495 -0.9537885408 H 0.3325750000 0 N2_1 N -0.9227194911 -1.2132021058 -0.9092080193 N -0.4826460000 1 C3_1 C -0.8761759944 -0.7348046607 -0.9957477854 C3 -0.3694294000 2 C7_1 C -0.8323661679 -0.5435644767 -0.9536295583 C3 -0.1393062000 2 N1_1 N -0.8921909392 -0.8965888085 -1.0086587686 N 0.6580224000 2 C4_1 C -0.8883446713 -0.6020000784 -1.0165502169 C3 -0.0094750000 2 C6_1 C -0.8446101117 -0.4146021097 -0.9744121392 C3 -0.1201610000 2 H7_1 H -0.8137737406 -0.5177373452 -0.9291195255 H 0.1201610000 0 O0_1 O -0.8895067271 -1.0196473198 -0.9906937359 O1 -0.3770620000 2 O1_1 O -0.9079455269 -0.9125862797 -1.0371573680 O1 -0.3770620000 2 C5_1 C -0.8720826532 -0.4427592128 -1.0061064905 C3 -0.1201610000 2 H4_1 H -0.9119797721 -0.6302731844 -1.0407647450 H 0.1201610000 0 H6_1 H -0.8349449141 -0.2891386655 -0.9659172282 H 0.1201610000 0 H5_1 H -0.8826287318 -0.3387956178 -1.0218784589 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_647 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5196318386 _cell_length_b 13.7781909354 _cell_length_c 7.4463312006 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.2710923638 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4947964626 0.2140418803 -0.4723787197 S2 -0.0456008000 3 C8_0 C -0.4009047982 0.1371117465 -0.5723183490 C3 0.4517458000 2 C11_0 C -0.6177737915 0.1586461511 -0.5790452115 C3 0.0995224000 2 N0_0 N -0.2819440752 0.1347858789 -0.5303439509 N -0.5066723000 2 C9_0 C -0.4640638569 0.0708428838 -0.6850606252 C3 -0.4854364000 2 C1_0 C -0.7361996638 0.1928939780 -0.5434760217 C4 -0.1639421000 3 C10_0 C -0.5873493514 0.0840758630 -0.6869552588 C3 -0.1193350000 2 C2_0 C -0.2081391360 0.2106780311 -0.4832152659 C3 0.4659746000 2 H0_0 H -0.2408371208 0.0683081368 -0.5178229056 H 0.3325750000 0 C0_0 C -0.4097444274 -0.0006017275 -0.7842908025 C2 0.5043514000 1 H1_0 H -0.7457822295 0.2716357389 -0.5638206289 H 0.0677642000 0 H2_0 H -0.7543055069 0.1758898389 -0.4043039234 H 0.0677642000 0 H3_0 H -0.8017725961 0.1545593256 -0.6331024628 H 0.0677642000 0 H8_0 H -0.6504113226 0.0408426701 -0.7699305770 H 0.1201610000 0 C3_0 C -0.0919641293 0.1940479006 -0.4046139359 C3 -0.3694294000 2 C7_0 C -0.2423088049 0.3084805906 -0.5114806122 C3 -0.1393062000 2 N2_0 N -0.3630050665 -0.0593126855 -0.8657631470 N -0.4826460000 1 N1_0 N -0.0478636789 0.0987409403 -0.3596706775 N 0.6580224000 2 C4_0 C -0.0165181616 0.2719787627 -0.3589167286 C3 -0.0094750000 2 C6_0 C -0.1668269679 0.3843155846 -0.4633586914 C3 -0.1201610000 2 H7_0 H -0.3294734326 0.3239771315 -0.5742313767 H 0.1201610000 0 O0_0 O -0.1109368205 0.0255267606 -0.4034626016 O1 -0.3770620000 2 O1_0 O 0.0499600972 0.0902577375 -0.2754748343 O1 -0.3770620000 2 C5_0 C -0.0528299094 0.3666052021 -0.3867897556 C3 -0.1201610000 2 H4_0 H 0.0704399398 0.2545814032 -0.2987475293 H 0.1201610000 0 H6_0 H -0.1968210647 0.4588226241 -0.4844251123 H 0.1201610000 0 H5_0 H 0.0050670911 0.4267045604 -0.3472397553 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_648 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4755351899 _cell_length_b 8.3545796846 _cell_length_c 21.7876987370 _cell_angle_alpha 89.7045530446 _cell_angle_beta 82.8331888539 _cell_angle_gamma 116.8167234758 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2209993554 0.8792434924 0.9351694531 S2 -0.0456008000 3 C8_0 C 0.2468239747 0.7142336994 0.9753859581 C3 0.4517458000 2 C11_0 C 0.2405994982 0.7914235308 0.8642915085 C3 0.0995224000 2 N0_0 N 0.2448150019 0.6963985574 1.0380556745 N -0.5066723000 2 C9_0 C 0.2677835262 0.5928144865 0.9341681286 C3 -0.4854364000 2 C1_0 C 0.2289017210 0.8832889143 0.8070132242 C4 -0.1639421000 3 C10_0 C 0.2652030041 0.6398009507 0.8712754247 C3 -0.1193350000 2 C2_0 C 0.2334615798 0.8017172556 1.0848660116 C3 0.4659746000 2 H0_0 H 0.2578989807 0.5862111138 1.0545880671 H 0.3325750000 0 C0_0 C 0.2850362011 0.4400787177 0.9539806140 C2 0.5043514000 1 H1_0 H 0.3555269225 0.9066400670 0.7706380454 H 0.0677642000 0 H2_0 H 0.2347691784 1.0143098559 0.8164256025 H 0.0677642000 0 H3_0 H 0.0864965342 0.8018776320 0.7887135704 H 0.0677642000 0 H8_0 H 0.2823595172 0.5627293569 0.8329045345 H 0.1201610000 0 C3_0 C 0.2204405780 0.7440101050 1.1482594723 C3 -0.3694294000 2 C7_0 C 0.2342287731 0.9692896089 1.0744883938 C3 -0.1393062000 2 N2_0 N 0.2951459834 0.3120212603 0.9715486251 N -0.4826460000 1 N1_0 N 0.2101535745 0.5745382303 1.1654630411 N 0.6580224000 2 C4_0 C 0.2174669825 0.8539362726 1.1967754945 C3 -0.0094750000 2 C6_0 C 0.2314109328 1.0752604928 1.1227449006 C3 -0.1201610000 2 H7_0 H 0.2432347826 1.0220422878 1.0278628800 H 0.1201610000 0 O0_0 O 0.2439210233 0.4823333532 1.1237206753 O1 -0.3770620000 2 O1_0 O 0.1681533398 0.5195137628 1.2213501177 O1 -0.3770620000 2 C5_0 C 0.2254088549 1.0193150388 1.1843158489 C3 -0.1201610000 2 H4_0 H 0.2135176905 0.8070610332 1.2438453837 H 0.1201610000 0 H6_0 H 0.2374366628 1.2054720722 1.1124021479 H 0.1201610000 0 H5_0 H 0.2313247321 1.1071370675 1.2216345615 H 0.1201610000 0 H1_1 H 0.2381082000 1.2876907128 0.7733869176 H 0.0677642000 0 C1_1 C 0.3662107725 1.3635635446 0.7369802202 C4 -0.1639421000 3 C11_1 C 0.3318633520 1.2678874215 0.6787004267 C3 0.0995224000 2 H2_1 H 0.3783819700 1.4989986546 0.7301418119 H 0.0677642000 0 H3_1 H 0.5066202547 1.3802841466 0.7532649371 H 0.0677642000 0 S0_1 S 0.5124414295 1.3550446659 0.6130048021 S2 -0.0456008000 3 C10_1 C 0.1682181307 1.1148098977 0.6668102438 C3 -0.1193350000 2 C8_1 C 0.3679203716 1.1869723837 0.5684957533 C3 0.4517458000 2 C9_1 C 0.1860497897 1.0659010492 0.6045102043 C3 -0.4854364000 2 H8_1 H 0.0356901536 1.0390073484 0.7009623538 H 0.1201610000 0 N0_1 N 0.4166060667 1.1645552813 0.5076409986 N -0.5066723000 2 C0_1 C 0.0406684389 0.9132156437 0.5804267868 C2 0.5043514000 1 C2_1 C 0.5726012753 1.2715615059 0.4628484259 C3 0.4659746000 2 H0_1 H 0.3130677650 1.0509146981 0.4895616429 H 0.3325750000 0 N2_1 N -0.0769025895 0.7862138666 0.5594226005 N -0.4826460000 1 C3_1 C 0.5760808745 1.2199469773 0.4000901098 C3 -0.3694294000 2 C7_1 C 0.7334148398 1.4362344690 0.4746459911 C3 -0.1393062000 2 N1_1 N 0.4172406045 1.0617250530 0.3809327214 N 0.6580224000 2 C4_1 C 0.7383908249 1.3260865114 0.3540779233 C3 -0.0094750000 2 C6_1 C 0.8902239302 1.5391618233 0.4285607444 C3 -0.1201610000 2 H7_1 H 0.7374248735 1.4877499586 0.5204378712 H 0.1201610000 0 O0_1 O 0.4131171642 1.0373440949 0.3244883838 O1 -0.3770620000 2 O1_1 O 0.2829194999 0.9481601738 0.4216230888 O1 -0.3770620000 2 C5_1 C 0.8959279645 1.4836087563 0.3679221389 C3 -0.1201610000 2 H4_1 H 0.7366397386 1.2785488306 0.3077152634 H 0.1201610000 0 H6_1 H 1.0104598384 1.6655593146 0.4398414855 H 0.1201610000 0 H5_1 H 1.0223627062 1.5631171089 0.3321963521 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_649 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.4326842285 _cell_length_b 21.2073412120 _cell_length_c 10.7805643794 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.3048945354 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1634548161 0.3409328353 0.7192365458 S2 -0.0456008000 3 C8_0 C -0.0494267226 0.3568452708 0.6140253804 C3 0.4517458000 2 C11_0 C -0.1984306254 0.2673713125 0.6554255030 C3 0.0995224000 2 N0_0 N 0.0228040799 0.4105314591 0.6082751725 N -0.5066723000 2 C9_0 C -0.0393429515 0.3059540011 0.5312486236 C3 -0.4854364000 2 C1_0 C -0.2962632876 0.2265992643 0.7116137088 C4 -0.1639421000 3 C10_0 C -0.1251823059 0.2555601250 0.5565292608 C3 -0.1193350000 2 C2_0 C 0.0283128437 0.4647879398 0.6779647665 C3 0.4659746000 2 H0_0 H 0.0887352596 0.4120818091 0.5397125522 H 0.3325750000 0 C0_0 C 0.0470427744 0.3055427536 0.4351327834 C2 0.5043514000 1 H1_0 H -0.3905066455 0.2498644003 0.7127149323 H 0.0677642000 0 H2_0 H -0.2677269536 0.2138406088 0.8082868399 H 0.0677642000 0 H3_0 H -0.3083914925 0.1830833339 0.6573571677 H 0.0677642000 0 H8_0 H -0.1300762497 0.2119923990 0.5029888594 H 0.1201610000 0 C3_0 C 0.1172148465 0.5137916051 0.6495541890 C3 -0.3694294000 2 C7_0 C -0.0496408894 0.4763733378 0.7783962903 C3 -0.1393062000 2 N2_0 N 0.1191885619 0.3062097427 0.3557545955 N -0.4826460000 1 N1_0 N 0.2039262946 0.5082254766 0.5521224476 N 0.6580224000 2 C4_0 C 0.1228408782 0.5705539699 0.7170509957 C3 -0.0094750000 2 C6_0 C -0.0417003408 0.5324815606 0.8439197511 C3 -0.1201610000 2 H7_0 H -0.1179907380 0.4412066391 0.8066766330 H 0.1201610000 0 O0_0 O 0.2002950580 0.4588208277 0.4854114546 O1 -0.3770620000 2 O1_0 O 0.2818434008 0.5514430985 0.5338331968 O1 -0.3770620000 2 C5_0 C 0.0437366225 0.5803784854 0.8132443922 C3 -0.1201610000 2 H4_0 H 0.1910663041 0.6059107402 0.6895579139 H 0.1201610000 0 H6_0 H -0.1037496797 0.5393017545 0.9204528922 H 0.1201610000 0 H5_0 H 0.0459454143 0.6245660821 0.8645543270 H 0.1201610000 0 O0_1 O -0.3189275507 0.3925210984 0.9511924636 O1 -0.3770620000 2 N1_1 N -0.3396199902 0.4398084969 1.0163241912 N 0.6580224000 2 O1_1 O -0.2709000731 0.4888319213 1.0112162320 O1 -0.3770620000 2 C3_1 C -0.4423093411 0.4385130273 1.0987536375 C3 -0.3694294000 2 C2_1 C -0.4632126414 0.4880164043 1.1864145602 C3 0.4659746000 2 C4_1 C -0.5237813196 0.3857078838 1.0894862079 C3 -0.0094750000 2 N0_1 N -0.3868327791 0.5406469417 1.1883992526 N -0.5066723000 2 C7_1 C -0.5650251574 0.4791158676 1.2656207698 C3 -0.1393062000 2 C5_1 C -0.6241590401 0.3795412036 1.1662102309 C3 -0.1201610000 2 H4_1 H -0.5051141871 0.3508436661 1.0188965048 H 0.1201610000 0 C8_1 C -0.3825481379 0.5935955739 1.2613319217 C3 0.4517458000 2 H0_1 H -0.3207110643 0.5381571063 1.1200982529 H 0.3325750000 0 C6_1 C -0.6429329991 0.4263602790 1.2554025460 C3 -0.1201610000 2 H7_1 H -0.5857397193 0.5141489708 1.3354611396 H 0.1201610000 0 H5_1 H -0.6897785155 0.3397464428 1.1571647886 H 0.1201610000 0 S0_1 S -0.4724714754 0.6087909371 1.3872777074 S2 -0.0456008000 3 C9_1 C -0.2964424389 0.6434316682 1.2439012444 C3 -0.4854364000 2 H6_1 H -0.7209225049 0.4220586704 1.3174837724 H 0.1201610000 0 C11_1 C -0.3961029945 0.6804235599 1.4184214118 C3 0.0995224000 2 C0_1 C -0.2092513335 0.6431976102 1.1486067645 C2 0.5043514000 1 C10_1 C -0.3056030299 0.6922460335 1.3342901537 C3 -0.1193350000 2 C1_1 C -0.4315747126 0.7188222853 1.5272634525 C4 -0.1639421000 3 N2_1 N -0.1374769088 0.6416802972 1.0689516597 N -0.4826460000 1 H8_1 H -0.2448725826 0.7340014386 1.3355232688 H 0.1201610000 0 H1_1 H -0.4212998780 0.6916704977 1.6140854529 H 0.0677642000 0 H2_1 H -0.3669081204 0.7594506391 1.5375741715 H 0.0677642000 0 H3_1 H -0.5312990933 0.7358818722 1.5171620477 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_650 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 40.2922183396 _cell_length_b 30.7345360598 _cell_length_c 3.8699157278 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0738413983 -0.1674953449 0.4789974464 S2 -0.0456008000 3 C8_0 C -0.0832751362 -0.2218816237 0.5319105613 C3 0.4517458000 2 C11_0 C -0.0342509561 -0.1736981644 0.6512798640 C3 0.0995224000 2 N0_0 N -0.1124015088 -0.2425046941 0.4503960419 N -0.5066723000 2 C9_0 C -0.0563938703 -0.2439516812 0.6827797252 C3 -0.4854364000 2 C1_0 C -0.0112573655 -0.1359725205 0.6818420704 C4 -0.1639421000 3 C10_0 C -0.0288514586 -0.2158966897 0.7482519253 C3 -0.1193350000 2 C2_0 C -0.1414292075 -0.2279840861 0.3072148834 C3 0.4659746000 2 H0_0 H -0.1141424995 -0.2751442558 0.5178511085 H 0.3325750000 0 C0_0 C -0.0576960580 -0.2886296017 0.7628946992 C2 0.5043514000 1 H1_0 H -0.0031128674 -0.1244040224 0.4270912821 H 0.0677642000 0 H2_0 H 0.0108912789 -0.1459301441 0.8264165685 H 0.0677642000 0 H3_0 H -0.0231498470 -0.1085833319 0.8156083871 H 0.0677642000 0 H8_0 H -0.0058911367 -0.2268547126 0.8672169944 H 0.1201610000 0 C3_0 C -0.1695858753 -0.2565316462 0.2902801529 C3 -0.3694294000 2 C7_0 C -0.1457702160 -0.1854918884 0.1743803356 C3 -0.1393062000 2 N2_0 N -0.0596485493 -0.3258005712 0.8272192106 N -0.4826460000 1 N1_0 N -0.1694170502 -0.2992097962 0.4383145863 N 0.6580224000 2 C4_0 C -0.1995064737 -0.2426947141 0.1392165280 C3 -0.0094750000 2 C6_0 C -0.1754309122 -0.1725126957 0.0259317848 C3 -0.1201610000 2 H7_0 H -0.1254851098 -0.1621792949 0.1841441691 H 0.1201610000 0 O0_0 O -0.1424102559 -0.3152870218 0.5468678761 O1 -0.3770620000 2 O1_0 O -0.1961317430 -0.3196692014 0.4633318572 O1 -0.3770620000 2 C5_0 C -0.2024908483 -0.2013041830 0.0048481009 C3 -0.1201610000 2 H4_0 H -0.2198854713 -0.2658731763 0.1317552226 H 0.1201610000 0 H6_0 H -0.1775788745 -0.1396556325 -0.0782527084 H 0.1201610000 0 H5_0 H -0.2255037626 -0.1911505416 -0.1183685173 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_651 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2465917481 _cell_length_b 27.9240867911 _cell_length_c 11.0719312874 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.3661718680 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9219709180 0.2071779143 0.1738230078 S2 -0.0456008000 3 C8_0 C -0.8449074453 0.1631103924 0.2490631843 C3 0.4517458000 2 C11_0 C -0.7690791815 0.1945231653 0.0224444283 C3 0.0995224000 2 N0_0 N -0.9090127807 0.1501472716 0.3766966576 N -0.5066723000 2 C9_0 C -0.7025765901 0.1400420000 0.1583730910 C3 -0.4854364000 2 C1_0 C -0.7703703362 0.2212023044 -0.0936896020 C4 -0.1639421000 3 C10_0 C -0.6615715908 0.1584295284 0.0307902657 C3 -0.1193350000 2 C2_0 C -1.0368735006 0.1688119423 0.4819825661 C3 0.4659746000 2 H0_0 H -0.8506419637 0.1209459919 0.4027873627 H 0.3325750000 0 C0_0 C -0.6156209483 0.1016059090 0.1906832208 C2 0.5043514000 1 H1_0 H -0.7461073952 0.2595733495 -0.0860598612 H 0.0677642000 0 H2_0 H -0.8948898186 0.2170553674 -0.1080774547 H 0.0677642000 0 H3_0 H -0.6686737230 0.2073667703 -0.1800984389 H 0.0677642000 0 H8_0 H -0.5547174045 0.1448807445 -0.0514172101 H 0.1201610000 0 C3_0 C -1.0671800161 0.1491875020 0.6079384136 C3 -0.3694294000 2 C7_0 C -1.1428298451 0.2077379220 0.4749502566 C3 -0.1393062000 2 N2_0 N -0.5454558232 0.0691636350 0.2182017912 N -0.4826460000 1 N1_0 N -0.9757360118 0.1081046104 0.6288360744 N 0.6580224000 2 C4_0 C -1.1887460086 0.1700908685 0.7182254766 C3 -0.0094750000 2 C6_0 C -1.2635373862 0.2275076925 0.5846813973 C3 -0.1201610000 2 H7_0 H -1.1295245868 0.2230842653 0.3816905666 H 0.1201610000 0 O0_0 O -0.8665059615 0.0871387645 0.5327023205 O1 -0.3770620000 2 O1_0 O -1.0058624007 0.0935094527 0.7409588103 O1 -0.3770620000 2 C5_0 C -1.2851357995 0.2093122480 0.7076464171 C3 -0.1201610000 2 H4_0 H -1.2032799395 0.1550033666 0.8121227645 H 0.1201610000 0 H6_0 H -1.3390625631 0.2582281800 0.5743353834 H 0.1201610000 0 H5_0 H -1.3764219538 0.2259991376 0.7937420985 H 0.1201610000 0 O1_1 O -0.6688333168 0.3154197465 0.0700221907 O1 -0.3770620000 2 N1_1 N -0.5477153578 0.3394519228 -0.0054742514 N 0.6580224000 2 O0_1 O -0.4781262866 0.3279281470 -0.1234068322 O1 -0.3770620000 2 C3_1 C -0.4867329563 0.3808498115 0.0420859450 C3 -0.3694294000 2 C2_1 C -0.3525534234 0.4113954105 -0.0391292466 C3 0.4659746000 2 C4_1 C -0.5669891672 0.3908506130 0.1743153395 C3 -0.0094750000 2 N0_1 N -0.2691368205 0.4002757516 -0.1662186175 N -0.5066723000 2 C7_1 C -0.3135661775 0.4527225002 0.0192526385 C3 -0.1393062000 2 C5_1 C -0.5196707681 0.4304288645 0.2287440748 C3 -0.1201610000 2 H4_1 H -0.6682407094 0.3666239621 0.2312652846 H 0.1201610000 0 C8_1 C -0.1383901854 0.4231216829 -0.2610962938 C3 0.4517458000 2 H0_1 H -0.3237486444 0.3706578342 -0.1933080142 H 0.3325750000 0 C6_1 C -0.3944212190 0.4619081435 0.1494558755 C3 -0.1201610000 2 H7_1 H -0.2216523941 0.4789909055 -0.0387011657 H 0.1201610000 0 H5_1 H -0.5811605376 0.4376174347 0.3314637368 H 0.1201610000 0 S0_1 S -0.0116501468 0.4695343035 -0.2410848533 S2 -0.0456008000 3 C9_1 C -0.0837349808 0.4100009355 -0.3917786326 C3 -0.4854364000 2 H6_1 H -0.3636729354 0.4948591104 0.1894995710 H 0.1201610000 0 C11_1 C 0.1134711391 0.4715588793 -0.4041383932 C3 0.0995224000 2 C0_1 C -0.1649891620 0.3735710880 -0.4376617756 C2 0.5043514000 1 C10_1 C 0.0591385289 0.4379209420 -0.4713493012 C3 -0.1193350000 2 C1_1 C 0.2575480824 0.5069367714 -0.4501539612 C4 -0.1639421000 3 N2_1 N -0.2341883242 0.3432402176 -0.4744224758 N -0.4826460000 1 H8_1 H 0.1146766987 0.4333699152 -0.5755155619 H 0.1201610000 0 H1_1 H 0.3688820878 0.4951902662 -0.4249182031 H 0.0677642000 0 H2_1 H 0.3002035392 0.5111879347 -0.5552050351 H 0.0677642000 0 H3_1 H 0.2181868076 0.5423277394 -0.4063034671 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_652 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.8493795065 _cell_length_b 6.6354659711 _cell_length_c 18.3233562885 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.3409174111 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4514899490 0.2170483371 -0.6792764799 S2 -0.0456008000 3 C8_0 C -0.6835453779 0.4071502629 -0.7025585294 C3 0.4517458000 2 C11_0 C -0.3292965190 0.3398685245 -0.5998698104 C3 0.0995224000 2 N0_0 N -0.8684487266 0.4135979485 -0.7618975074 N -0.5066723000 2 C9_0 C -0.6631549517 0.5620293611 -0.6502508512 C3 -0.4854364000 2 C1_0 C -0.1149402560 0.2442405721 -0.5495039067 C4 -0.1639421000 3 C10_0 C -0.4605231872 0.5207017550 -0.5924947947 C3 -0.1193350000 2 C2_0 C -0.9300450179 0.2796987528 -0.8174117409 C3 0.4659746000 2 H0_0 H -0.9974416926 0.5384669177 -0.7660336064 H 0.3325750000 0 C0_0 C -0.8363683014 0.7323460487 -0.6542726916 C2 0.5043514000 1 H1_0 H 0.0828716599 0.2261938430 -0.5750979556 H 0.0677642000 0 H2_0 H -0.1790921550 0.0933670234 -0.5326402509 H 0.0677642000 0 H3_0 H -0.0818311204 0.3369133321 -0.5002292552 H 0.0677642000 0 H8_0 H -0.4150219564 0.6232724947 -0.5470724927 H 0.1201610000 0 C3_0 C -1.1487354013 0.3238631913 -0.8712835966 C3 -0.3694294000 2 C7_0 C -0.7873608474 0.0962905636 -0.8256795887 C3 -0.1393062000 2 N2_0 N -0.9862244452 0.8709610872 -0.6582241795 N -0.4826460000 1 N1_0 N -1.3134069707 0.5027217550 -0.8691501663 N 0.6580224000 2 C4_0 C -1.2143940604 0.1889985126 -0.9289091338 C3 -0.0094750000 2 C6_0 C -0.8547545462 -0.0340044954 -0.8829298305 C3 -0.1201610000 2 H7_0 H -0.6196558512 0.0541047067 -0.7867446502 H 0.1201610000 0 O0_0 O -1.2696748476 0.6286006993 -0.8176406488 O1 -0.3770620000 2 O1_0 O -1.5004976565 0.5313409674 -0.9178733169 O1 -0.3770620000 2 C5_0 C -1.0696967819 0.0113687944 -0.9350551249 C3 -0.1201610000 2 H4_0 H -1.3827251939 0.2279488562 -0.9680942186 H 0.1201610000 0 H6_0 H -0.7367950217 -0.1730854353 -0.8870931605 H 0.1201610000 0 H5_0 H -1.1240951383 -0.0918733276 -0.9797473803 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_653 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 13.5385947269 _cell_length_b 19.3781742101 _cell_length_c 9.0499601056 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6177445473 0.5658551782 0.8044466853 S2 -0.0456008000 3 C8_0 C 0.5902017758 0.5804892236 0.6203031147 C3 0.4517458000 2 C11_0 C 0.5913253198 0.6505494250 0.8544591632 C3 0.0995224000 2 N0_0 N 0.6015072106 0.5353444574 0.5045401478 N -0.5066723000 2 C9_0 C 0.5599239954 0.6490907087 0.6007199185 C3 -0.4854364000 2 C1_0 C 0.6007811942 0.6734022695 1.0108915820 C4 -0.1639421000 3 C10_0 C 0.5614603094 0.6881270231 0.7345029363 C3 -0.1193350000 2 C2_0 C 0.6283519490 0.4671664739 0.5003264071 C3 0.4659746000 2 H0_0 H 0.5949897624 0.5556029095 0.3990211511 H 0.3325750000 0 C0_0 C 0.5334106657 0.6767415773 0.4625247931 C2 0.5043514000 1 H1_0 H 0.5483447471 0.6470394373 1.0839771810 H 0.0677642000 0 H2_0 H 0.5857174050 0.7288936340 1.0170259268 H 0.0677642000 0 H3_0 H 0.6749764796 0.6631236414 1.0549548951 H 0.0677642000 0 H8_0 H 0.5411549775 0.7424298668 0.7417114456 H 0.1201610000 0 C3_0 C 0.6501722713 0.4341017203 0.3620128347 C3 -0.3694294000 2 C7_0 C 0.6356635851 0.4258924575 0.6286218217 C3 -0.1393062000 2 N2_0 N 0.5115586369 0.7005275510 0.3480670102 N -0.4826460000 1 N1_0 N 0.6414039925 0.4685663643 0.2223408500 N 0.6580224000 2 C4_0 C 0.6804092286 0.3647668491 0.3579537819 C3 -0.0094750000 2 C6_0 C 0.6647079913 0.3575804028 0.6215587337 C3 -0.1201610000 2 H7_0 H 0.6151746282 0.4472361341 0.7354061590 H 0.1201610000 0 O0_0 O 0.6133825031 0.5311134743 0.2197635866 O1 -0.3770620000 2 O1_0 O 0.6605374584 0.4368270886 0.1061767184 O1 -0.3770620000 2 C5_0 C 0.6884542108 0.3264277723 0.4859192140 C3 -0.1201610000 2 H4_0 H 0.6964210999 0.3428200334 0.2501074256 H 0.1201610000 0 H6_0 H 0.6663783287 0.3277726192 0.7234675176 H 0.1201610000 0 H5_0 H 0.7115605210 0.2726150651 0.4814988321 H 0.1201610000 0 H7_1 H 0.8642936415 0.6063090983 0.7424258780 H 0.1201610000 0 C7_1 C 0.8433866510 0.6271948591 0.6355079998 C3 -0.1393062000 2 C2_1 C 0.8495105388 0.5855750166 0.5077619641 C3 0.4659746000 2 C6_1 C 0.8157253326 0.6957558146 0.6276111483 C3 -0.1201610000 2 N0_1 N 0.8753708013 0.5172505569 0.5125504230 N -0.5066723000 2 C3_1 C 0.8288811175 0.6186808519 0.3692343393 C3 -0.3694294000 2 C5_1 C 0.7919779997 0.7267992136 0.4919548197 C3 -0.1201610000 2 H6_1 H 0.8134228301 0.7254760308 0.7296745197 H 0.1201610000 0 C8_1 C 0.8908172882 0.4729497977 0.6288099452 C3 0.4517458000 2 H0_1 H 0.8803048502 0.4965281490 0.4072824277 H 0.3325750000 0 N1_1 N 0.8388046957 0.5840653003 0.2298564703 N 0.6580224000 2 C4_1 C 0.7996149219 0.6881987683 0.3643047537 C3 -0.0094750000 2 H5_1 H 0.7693444459 0.7806615560 0.4866563519 H 0.1201610000 0 S0_1 S 0.8681488954 0.4885007946 0.8139455546 S2 -0.0456008000 3 C9_1 C 0.9222369331 0.4045732259 0.6092772949 C3 -0.4854364000 2 O0_1 O 0.8267732178 0.6168921505 0.1130225930 O1 -0.3770620000 2 O1_1 O 0.8606184002 0.5204207200 0.2282897402 O1 -0.3770620000 2 H4_1 H 0.7839884292 0.7102633510 0.2564411179 H 0.1201610000 0 C11_1 C 0.8987710887 0.4046540982 0.8648692595 C3 0.0995224000 2 C0_1 C 0.9453253935 0.3759061096 0.4707390523 C2 0.5043514000 1 C10_1 C 0.9260440523 0.3665191128 0.7442712258 C3 -0.1193350000 2 C1_1 C 0.8938646462 0.3827406321 1.0223447730 C4 -0.1639421000 3 N2_1 N 0.9638142562 0.3509818758 0.3561399861 N -0.4826460000 1 H8_1 H 0.9490555282 0.3127099061 0.7513503384 H 0.1201610000 0 H1_1 H 0.9172947166 0.3287764532 1.0313533474 H 0.0677642000 0 H2_1 H 0.9418351306 0.4137121229 1.0939495541 H 0.0677642000 0 H3_1 H 0.8188280125 0.3880242181 1.0673025890 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_654 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9248124382 _cell_length_b 7.2444713657 _cell_length_c 83.1558528910 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1012714275 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1373069246 0.0488278021 -0.6688377001 S2 -0.0456008000 3 C8_0 C 0.0187447916 0.2646657542 -0.6738159803 C3 0.4517458000 2 C11_0 C -0.0243547051 0.0715046685 -0.6488025044 C3 0.0995224000 2 N0_0 N 0.0120485443 0.3494566428 -0.6885416736 N -0.5066723000 2 C9_0 C 0.1610011868 0.3494059237 -0.6602977867 C3 -0.4854364000 2 C1_0 C -0.0975289971 -0.0783300653 -0.6369684078 C4 -0.1639421000 3 C10_0 C 0.1322640968 0.2374359651 -0.6462215308 C3 -0.1193350000 2 C2_0 C -0.1066921488 0.2937311579 -0.7031592668 C3 0.4659746000 2 H0_0 H 0.1166405326 0.4808890407 -0.6892473647 H 0.3325750000 0 C0_0 C 0.3221608998 0.5227368465 -0.6610162469 C2 0.5043514000 1 H1_0 H 0.0040507431 -0.0394433415 -0.6252289836 H 0.0677642000 0 H2_0 H 0.0209224138 -0.2085253206 -0.6408689928 H 0.0677642000 0 H3_0 H -0.3720388696 -0.1039880410 -0.6355785951 H 0.0677642000 0 H8_0 H 0.2303966176 0.2787898404 -0.6346019323 H 0.1201610000 0 C3_0 C -0.0736436486 0.4135851566 -0.7168518581 C3 -0.3694294000 2 C7_0 C -0.2642057954 0.1209716583 -0.7057239606 C3 -0.1393062000 2 N2_0 N 0.4603484247 0.6658728375 -0.6618921517 N -0.4826460000 1 N1_0 N 0.0828403267 0.5925162086 -0.7160339930 N 0.6580224000 2 C4_0 C -0.1881553355 0.3574018509 -0.7320254113 C3 -0.0094750000 2 C6_0 C -0.3795697243 0.0694978745 -0.7207248830 C3 -0.1201610000 2 H7_0 H -0.2974537124 0.0242662997 -0.6958277190 H 0.1201610000 0 O0_0 O 0.0981674754 0.6904774803 -0.7283861893 O1 -0.3770620000 2 O1_0 O 0.2054017621 0.6479725959 -0.7028532537 O1 -0.3770620000 2 C5_0 C -0.3405768899 0.1874042715 -0.7340339123 C3 -0.1201610000 2 H4_0 H -0.1494125524 0.4512385484 -0.7420977042 H 0.1201610000 0 H6_0 H -0.5031329670 -0.0642816552 -0.7220602826 H 0.1201610000 0 H5_0 H -0.4261584322 0.1463432279 -0.7458899191 H 0.1201610000 0 H4_1 H -0.3236267531 0.2579910071 -0.6163814342 H 0.1201610000 0 C4_1 C -0.3142437522 0.3577575126 -0.6066247804 C3 -0.0094750000 2 C3_1 C -0.4574257017 0.3063978864 -0.5916798295 C3 -0.3694294000 2 C5_1 C -0.1656303338 0.5288516581 -0.6087225730 C3 -0.1201610000 2 N1_1 N -0.6157840570 0.1279596580 -0.5909044428 N 0.6580224000 2 C2_1 C -0.4507960978 0.4304758754 -0.5782290580 C3 0.4659746000 2 C6_1 C -0.1583270743 0.6525045380 -0.5957129028 C3 -0.1201610000 2 H5_1 H -0.0555668957 0.5671790827 -0.6203450444 H 0.1201610000 0 O0_1 O -0.7517409864 0.0733560893 -0.5777982533 O1 -0.3770620000 2 O1_1 O -0.6209252661 0.0299844627 -0.6032424782 O1 -0.3770620000 2 N0_1 N -0.5889073153 0.3769580073 -0.5637395149 N -0.5066723000 2 C7_1 C -0.2975842741 0.6046609840 -0.5808896340 C3 -0.1393062000 2 H6_1 H -0.0389560438 0.7874499108 -0.5971374771 H 0.1201610000 0 C8_1 C -0.6131557122 0.4630724098 -0.5490916234 C3 0.4517458000 2 H0_1 H -0.6859328751 0.2438428694 -0.5643810374 H 0.3325750000 0 H7_1 H -0.2876875792 0.7053614292 -0.5712145869 H 0.1201610000 0 S0_1 S -0.4655282781 0.6799350320 -0.5440835408 S2 -0.0456008000 3 C9_1 C -0.7657792751 0.3778908917 -0.5356349326 C3 -0.4854364000 2 C11_1 C -0.5940660754 0.6565806662 -0.5240751161 C3 0.0995224000 2 C0_1 C -0.9256367386 0.2043533818 -0.5363857559 C2 0.5043514000 1 C10_1 C -0.7491251118 0.4897417721 -0.5215517486 C3 -0.1193350000 2 C1_1 C -0.5335564443 0.8064971971 -0.5121865193 C4 -0.1639421000 3 N2_1 N -1.0645676116 0.0615565089 -0.5372129603 N -0.4826460000 1 H8_1 H -0.8502828028 0.4458697908 -0.5099250545 H 0.1201610000 0 H1_1 H -0.6370737687 0.7654272995 -0.5003761806 H 0.0677642000 0 H2_1 H -0.6560996808 0.9357334719 -0.5158445991 H 0.0677642000 0 H3_1 H -0.2608537801 0.8363018272 -0.5109595859 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_655 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.0902846846 _cell_length_b 14.8513431007 _cell_length_c 22.8854734541 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.3950833358 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9209799361 0.2596366643 -0.6200187860 S2 -0.0456008000 3 C8_0 C -0.8608015097 0.1496988121 -0.6058861762 C3 0.4517458000 2 C11_0 C -0.9100780502 0.2935914050 -0.5478683019 C3 0.0995224000 2 N0_0 N -0.8500922993 0.0782149735 -0.6440338266 N -0.5066723000 2 C9_0 C -0.8327752334 0.1407446883 -0.5465912802 C3 -0.4854364000 2 C1_0 C -0.9539599670 0.3886300723 -0.5297994762 C4 -0.1639421000 3 C10_0 C -0.8615686674 0.2230492951 -0.5144094977 C3 -0.1193350000 2 C2_0 C -0.8690067076 0.0727795877 -0.7027299227 C3 0.4659746000 2 H0_0 H -0.8342957252 0.0150018315 -0.6260589966 H 0.3325750000 0 C0_0 C -0.7847541057 0.0577388269 -0.5226909177 C2 0.5043514000 1 H1_0 H -1.1004295196 0.4069972492 -0.5358178539 H 0.0677642000 0 H2_0 H -0.8568871326 0.4367780185 -0.5549573410 H 0.0677642000 0 H3_0 H -0.9392532361 0.3965849399 -0.4829314221 H 0.0677642000 0 H8_0 H -0.8470218078 0.2286718352 -0.4677845219 H 0.1201610000 0 C3_0 C -0.8798108169 -0.0133837153 -0.7305128453 C3 -0.3694294000 2 C7_0 C -0.8772907296 0.1492534653 -0.7390296366 C3 -0.1393062000 2 N2_0 N -0.7453372984 -0.0122914686 -0.5041768537 N -0.4826460000 1 N1_0 N -0.8623455211 -0.0970173972 -0.7002106668 N 0.6580224000 2 C4_0 C -0.9073436123 -0.0198834838 -0.7900879037 C3 -0.0094750000 2 C6_0 C -0.9024564545 0.1414601756 -0.7977324216 C3 -0.1201610000 2 H7_0 H -0.8587534516 0.2163050424 -0.7215941235 H 0.1201610000 0 O0_0 O -0.8293763587 -0.0957237460 -0.6470317556 O1 -0.3770620000 2 O1_0 O -0.8786814282 -0.1690440070 -0.7268101133 O1 -0.3770620000 2 C5_0 C -0.9208882759 0.0565906454 -0.8235079469 C3 -0.1201610000 2 H4_0 H -0.9146888748 -0.0869717683 -0.8086512704 H 0.1201610000 0 H6_0 H -0.9064856727 0.2029117530 -0.8234504540 H 0.1201610000 0 H5_0 H -0.9421862649 0.0508960435 -0.8696292911 H 0.1201610000 0 H6_1 H -1.3900873386 0.2436319512 -0.6496724409 H 0.1201610000 0 C6_1 C -1.3808280454 0.1726800472 -0.6619363532 C3 -0.1201610000 2 C5_1 C -1.3518309047 0.1074776510 -0.6195470809 C3 -0.1201610000 2 C7_1 C -1.3999473436 0.1481121029 -0.7191900376 C3 -0.1393062000 2 C4_1 C -1.3440157605 0.0178098362 -0.6353503347 C3 -0.0094750000 2 H5_1 H -1.3361262797 0.1257411019 -0.5744318758 H 0.1201610000 0 C2_1 C -1.3913173925 0.0571379902 -0.7371642407 C3 0.4659746000 2 H7_1 H -1.4265978707 0.2006697560 -0.7501343303 H 0.1201610000 0 C3_1 C -1.3634998776 -0.0085795531 -0.6932356883 C3 -0.3694294000 2 H4_1 H -1.3228947385 -0.0339285665 -0.6032967169 H 0.1201610000 0 N0_1 N -1.4101059628 0.0306396168 -0.7935841430 N -0.5066723000 2 N1_1 N -1.3504257082 -0.1032901167 -0.7055438224 N 0.6580224000 2 C8_1 C -1.4184865196 0.0801085136 -0.8436872662 C3 0.4517458000 2 H0_1 H -1.4167915594 -0.0387856529 -0.7969133689 H 0.3325750000 0 O0_1 O -1.3878731814 -0.1321903980 -0.7550443888 O1 -0.3770620000 2 O1_1 O -1.3021217221 -0.1555037040 -0.6676061580 O1 -0.3770620000 2 S0_1 S -1.3557316378 0.1918145420 -0.8545169166 S2 -0.0456008000 3 C9_1 C -1.4747957065 0.0438899489 -0.8953862001 C3 -0.4854364000 2 C11_1 C -1.4088676476 0.1919568811 -0.9265201033 C3 0.0995224000 2 C0_1 C -1.5355214778 -0.0457271620 -0.8996133018 C2 0.5043514000 1 C10_1 C -1.4691650245 0.1087539063 -0.9418158508 C3 -0.1193350000 2 C1_1 C -1.3901859580 0.2761205393 -0.9622530895 C4 -0.1639421000 3 N2_1 N -1.5866116189 -0.1203472511 -0.9036061880 N -0.4826460000 1 H8_1 H -1.5093344081 0.0942673267 -0.9850607852 H 0.1201610000 0 H1_1 H -1.4901000222 0.3282545459 -0.9432878003 H 0.0677642000 0 H2_1 H -1.4200517053 0.2607644189 -1.0070074706 H 0.0677642000 0 H3_1 H -1.2474421409 0.3057188220 -0.9651849970 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_656 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.7916974155 _cell_length_b 14.9863286971 _cell_length_c 20.7296463387 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.1896660609 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2098208304 -0.3166969545 0.8091018050 S2 -0.0456008000 3 C8_0 C -1.2659283360 -0.2067337595 0.8279780914 C3 0.4517458000 2 C11_0 C -1.2451049877 -0.3484414934 0.8912891061 C3 0.0995224000 2 N0_0 N -1.2808002619 -0.1402830601 0.7839664441 N -0.5066723000 2 C9_0 C -1.3041527411 -0.1950372249 0.8966486230 C3 -0.4854364000 2 C1_0 C -1.2199616491 -0.4432137897 0.9091659220 C4 -0.1639421000 3 C10_0 C -1.2930393912 -0.2764173350 0.9314625676 C3 -0.1193350000 2 C2_0 C -1.2352379922 -0.1370588775 0.7165402513 C3 0.4659746000 2 H0_0 H -1.3392132291 -0.0812977264 0.8031159810 H 0.3325750000 0 C0_0 C -1.3453731683 -0.1123677077 0.9284059708 C2 0.5043514000 1 H1_0 H -1.3030043219 -0.4582652476 0.9574478153 H 0.0677642000 0 H2_0 H -1.0833194205 -0.4572286778 0.9121111055 H 0.0677642000 0 H3_0 H -1.2559714555 -0.4893300541 0.8730610799 H 0.0677642000 0 H8_0 H -1.3192185434 -0.2801363605 0.9849537135 H 0.1201610000 0 C3_0 C -1.2779410708 -0.0603134350 0.6813140456 C3 -0.3694294000 2 C7_0 C -1.1440598623 -0.2068064690 0.6781640767 C3 -0.1393062000 2 N2_0 N -1.3778591526 -0.0444355621 0.9562206341 N -0.4826460000 1 N1_0 N -1.3707573577 0.0151833408 0.7138752546 N 0.6580224000 2 C4_0 C -1.2292151453 -0.0554981795 0.6122905074 C3 -0.0094750000 2 C6_0 C -1.0987979325 -0.2010417127 0.6101264938 C3 -0.1201610000 2 H7_0 H -1.1029957209 -0.2655735946 0.7018374755 H 0.1201610000 0 O0_0 O -1.4167333148 0.0149661890 0.7762495233 O1 -0.3770620000 2 O1_0 O -1.4054561050 0.0793848794 0.6806968229 O1 -0.3770620000 2 C5_0 C -1.1404037556 -0.1252087661 0.5766209295 C3 -0.1201610000 2 H4_0 H -1.2618881990 0.0045810569 0.5879760394 H 0.1201610000 0 H6_0 H -1.0282865120 -0.2568169051 0.5830105766 H 0.1201610000 0 H5_0 H -1.1024243035 -0.1206140015 0.5231981314 H 0.1201610000 0 N1_1 N -1.5818770308 -0.4136856075 0.7952669325 N 0.6580224000 2 O0_1 O -1.5378821198 -0.4131638544 0.7328116075 O1 -0.3770620000 2 O1_1 O -1.5458969998 -0.4782562783 0.8279945425 O1 -0.3770620000 2 C3_1 C -1.6726914173 -0.3383161146 0.8284712381 C3 -0.3694294000 2 C2_1 C -1.7168154500 -0.2610748355 0.7941715619 C3 0.4659746000 2 C4_1 C -1.7162353088 -0.3429935142 0.8975786013 C3 -0.0094750000 2 N0_1 N -1.6737147471 -0.2575652645 0.7267509942 N -0.5066723000 2 C7_1 C -1.8055908631 -0.1912766926 0.8333002796 C3 -0.1393062000 2 C5_1 C -1.7996712834 -0.2727138477 0.9340590943 C3 -0.1201610000 2 H4_1 H -1.6840886380 -0.4041389468 0.9207248265 H 0.1201610000 0 C8_1 C -1.6848227657 -0.1902573517 0.6830591057 C3 0.4517458000 2 H0_1 H -1.6154927907 -0.3164967881 0.7072587116 H 0.3325750000 0 C6_1 C -1.8449650767 -0.1968218070 0.9014020486 C3 -0.1201610000 2 H7_1 H -1.8486175493 -0.1326297874 0.8100234080 H 0.1201610000 0 H5_1 H -1.8313335278 -0.2762870455 0.9875857256 H 0.1201610000 0 S0_1 S -1.7466308161 -0.0810297400 0.7016911718 S2 -0.0456008000 3 C9_1 C -1.6379399875 -0.2012255786 0.6144228486 C3 -0.4854364000 2 H6_1 H -1.9147224673 -0.1421128962 0.9300945164 H 0.1201610000 0 C11_1 C -1.7013514040 -0.0484845233 0.6194970105 C3 0.0995224000 2 C0_1 C -1.5973481670 -0.2843517998 0.5833868941 C2 0.5043514000 1 C10_1 C -1.6444120862 -0.1195676081 0.5794249699 C3 -0.1193350000 2 C1_1 C -1.7281310196 0.0456323125 0.6007867432 C4 -0.1639421000 3 N2_1 N -1.5680982528 -0.3529556606 0.5561907811 N -0.4826460000 1 H8_1 H -1.6047098877 -0.1139088785 0.5261717742 H 0.1201610000 0 H1_1 H -1.8635389776 0.0574496393 0.5952188568 H 0.0677642000 0 H2_1 H -1.6400265206 0.0601344411 0.5534552479 H 0.0677642000 0 H3_1 H -1.6997972486 0.0927402858 0.6377252095 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_657 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8890237258 _cell_length_b 7.2410823097 _cell_length_c 41.9588463994 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.2192833663 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0503174796 0.8131682520 -0.5879181392 S2 -0.0456008000 3 C8_0 C -0.0961962680 1.0291574299 -0.5980521535 C3 0.4517458000 2 C11_0 C -0.0833986010 0.8413968054 -0.5478442177 C3 0.0995224000 2 N0_0 N -0.0756027019 1.1096800532 -0.6276597993 N -0.5066723000 2 C9_0 C -0.2498482722 1.1184818934 -0.5710305895 C3 -0.4854364000 2 C1_0 C -0.0291981267 0.6932222428 -0.5240444985 C4 -0.1639421000 3 C10_0 C -0.2366271826 1.0098566063 -0.5427864171 C3 -0.1193350000 2 C2_0 C 0.0585127854 1.0497005947 -0.6568750768 C3 0.4659746000 2 H0_0 H -0.1812690413 1.2408033839 -0.6292845666 H 0.3325750000 0 C0_0 C -0.4079458019 1.2928088131 -0.5723315266 C2 0.5043514000 1 H1_0 H -0.1349833271 0.7372883173 -0.5003519014 H 0.0677642000 0 H2_0 H 0.2453298461 0.6613489441 -0.5225724290 H 0.0677642000 0 H3_0 H -0.1557839263 0.5642261035 -0.5304673082 H 0.0677642000 0 H8_0 H -0.3390978820 1.0571493716 -0.5194811013 H 0.1201610000 0 C3_0 C 0.0378441187 1.1655077437 -0.6844691997 C3 -0.3694294000 2 C7_0 C 0.2206211291 0.8763410763 -0.6617505529 C3 -0.1393062000 2 N2_0 N -0.5448747862 1.4364836290 -0.5736982268 N -0.4826460000 1 N1_0 N -0.1202332714 1.3444947532 -0.6830552462 N 0.6580224000 2 C4_0 C 0.1675884496 1.1048157443 -0.7147539356 C3 -0.0094750000 2 C6_0 C 0.3507389127 0.8203757119 -0.6917233622 C3 -0.1201610000 2 H7_0 H 0.2459426134 0.7828085840 -0.6417701321 H 0.1201610000 0 O0_0 O -0.1229446394 1.4390076129 -0.7078805831 O1 -0.3770620000 2 O1_0 O -0.2571327108 1.4037960764 -0.6567173373 O1 -0.3770620000 2 C5_0 C 0.3234292692 0.9342510151 -0.7185260948 C3 -0.1201610000 2 H4_0 H 0.1375685859 1.1955264393 -0.7350287368 H 0.1201610000 0 H6_0 H 0.4773579000 0.6863604143 -0.6942143386 H 0.1201610000 0 H5_0 H 0.4207773122 0.8897394722 -0.7421879202 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_658 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8846793584 _cell_length_b 14.0725300020 _cell_length_c 21.5507995274 _cell_angle_alpha 90.3741102256 _cell_angle_beta 95.2449315201 _cell_angle_gamma 90.3474631568 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5896538298 0.7932500136 0.3726423075 S2 -0.0456008000 3 C8_0 C 0.5265279202 0.6724606415 0.3634126904 C3 0.4517458000 2 C11_0 C 0.7877085349 0.7814446301 0.4476590427 C3 0.0995224000 2 N0_0 N 0.3587496691 0.6279168031 0.3122261299 N -0.5066723000 2 C9_0 C 0.6602940430 0.6247075233 0.4172103085 C3 -0.4854364000 2 C1_0 C 0.9183565733 0.8677088592 0.4831481498 C4 -0.1639421000 3 C10_0 C 0.8056465374 0.6880094850 0.4648332179 C3 -0.1193350000 2 C2_0 C 0.2468243981 0.6620973859 0.2544812942 C3 0.4659746000 2 H0_0 H 0.2862442148 0.5576651183 0.3172323851 H 0.3325750000 0 C0_0 C 0.6563548901 0.5249229005 0.4228813017 C2 0.5043514000 1 H1_0 H 0.7083015974 0.9168620912 0.4918007873 H 0.0677642000 0 H2_0 H 1.1027539929 0.9078756566 0.4576038892 H 0.0677642000 0 H3_0 H 1.0468944084 0.8467885903 0.5283515403 H 0.0677642000 0 H8_0 H 0.9233817478 0.6629747820 0.5094971925 H 0.1201610000 0 C3_0 C 0.0352918352 0.6040278488 0.2110153483 C3 -0.3694294000 2 C7_0 C 0.3323931029 0.7538581453 0.2340074782 C3 -0.1393062000 2 N2_0 N 0.6571751084 0.4420533273 0.4272343667 N -0.4826460000 1 N1_0 N -0.0856122338 0.5116298121 0.2264817819 N 0.6580224000 2 C4_0 C -0.0747921547 0.6377007597 0.1512772572 C3 -0.0094750000 2 C6_0 C 0.2196235161 0.7855944493 0.1750949494 C3 -0.1201610000 2 H7_0 H 0.5014166262 0.8002194821 0.2638270657 H 0.1201610000 0 O0_0 O -0.3049924525 0.4699169110 0.1898292206 O1 -0.3770620000 2 O1_0 O 0.0281249255 0.4745460634 0.2776720476 O1 -0.3770620000 2 C5_0 C 0.0138377852 0.7276878561 0.1330761371 C3 -0.1201610000 2 H4_0 H -0.2372082534 0.5904084157 0.1209201536 H 0.1201610000 0 H6_0 H 0.2963329488 0.8562426449 0.1609713383 H 0.1201610000 0 H5_0 H -0.0769453454 0.7548279249 0.0873403765 H 0.1201610000 0 O1_1 O 0.0089929250 0.9799675503 0.3523958195 O1 -0.3770620000 2 N1_1 N 0.0548807595 1.0159146840 0.3010855927 N 0.6580224000 2 O0_1 O -0.0594081078 0.9762087049 0.2501900518 O1 -0.3770620000 2 C3_1 C 0.2343630966 1.1051228504 0.2998955679 C3 -0.3694294000 2 C2_1 C 0.2521576485 1.1587087543 0.2440284743 C3 0.4659746000 2 C4_1 C 0.3739897135 1.1416553701 0.3577159826 C3 -0.0094750000 2 N0_1 N 0.1066192081 1.1237183771 0.1878342352 N -0.5066723000 2 C7_1 C 0.4194522162 1.2479926894 0.2501885072 C3 -0.1393062000 2 C5_1 C 0.5269353897 1.2304206173 0.3621589727 C3 -0.1201610000 2 H4_1 H 0.3528080752 1.0975469641 0.3983707925 H 0.1201610000 0 C8_1 C 0.0087641641 1.1702427457 0.1333901073 C3 0.4517458000 2 H0_1 H 0.0154797960 1.0549507223 0.1918563141 H 0.3325750000 0 C6_1 C 0.5505760605 1.2833157892 0.3076893714 C3 -0.1201610000 2 H7_1 H 0.4542723428 1.2905023689 0.2092328032 H 0.1201610000 0 H5_1 H 0.6255857005 1.2605580025 0.4069467431 H 0.1201610000 0 S0_1 S 0.0268676529 1.2914357024 0.1220381430 S2 -0.0456008000 3 C9_1 C -0.1526929298 1.1251499826 0.0800748467 C3 -0.4854364000 2 H6_1 H 0.6774868929 1.3526199548 0.3100337440 H 0.1201610000 0 C11_1 C -0.1828583748 1.2828245510 0.0474811439 C3 0.0995224000 2 C0_1 C -0.2149690151 1.0263479471 0.0774998570 C2 0.5043514000 1 C10_1 C -0.2602536182 1.1903745198 0.0316346712 C3 -0.1193350000 2 C1_1 C -0.2613340865 1.3712337383 0.0111206049 C4 -0.1639421000 3 N2_1 N -0.2668457590 0.9442568110 0.0772942990 N -0.4826460000 1 H8_1 H -0.3949432516 1.1673446690 -0.0125063451 H 0.1201610000 0 H1_1 H -0.0259756808 1.4089012517 -0.0000027181 H 0.0677642000 0 H2_1 H -0.4128220812 1.4213133194 0.0369265079 H 0.0677642000 0 H3_1 H -0.4099601320 1.3529513537 -0.0330979803 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_659 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 15.1574986255 _cell_length_b 3.9142127095 _cell_length_c 39.8002834059 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7775942731 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1046209154 0.2511987034 0.1426083783 S2 -0.0456008000 3 C8_0 C -0.2112608063 0.3831823060 0.1345284103 C3 0.4517458000 2 C11_0 C -0.1305016506 0.1217595666 0.1832664643 C3 0.0995224000 2 N0_0 N -0.2426499969 0.5289695474 0.1055757943 N -0.5066723000 2 C9_0 C -0.2650293598 0.3271658959 0.1627891273 C3 -0.4854364000 2 C1_0 C -0.0606116501 -0.0145091166 0.2058055968 C4 -0.1639421000 3 C10_0 C -0.2180351166 0.1746027513 0.1899446113 C3 -0.1193350000 2 C2_0 C -0.2026673756 0.6065532711 0.0756331461 C3 0.4659746000 2 H0_0 H -0.3083197664 0.6038985597 0.1057225883 H 0.3325750000 0 C0_0 C -0.3532387420 0.4398564516 0.1646725778 C2 0.5043514000 1 H1_0 H -0.0909873741 -0.1436076849 0.2274097210 H 0.0677642000 0 H2_0 H -0.0185281853 0.1925197838 0.2154142443 H 0.0677642000 0 H3_0 H -0.0168940942 -0.1964911910 0.1930215416 H 0.0677642000 0 H8_0 H -0.2488887094 0.1072791383 0.2137390149 H 0.1201610000 0 C3_0 C -0.2518921038 0.7724607721 0.0495371381 C3 -0.3694294000 2 C7_0 C -0.1134144301 0.5311023659 0.0684427547 C3 -0.1393062000 2 N2_0 N -0.4252431699 0.5476932572 0.1664176679 N -0.4826460000 1 N1_0 N -0.3418769301 0.8780216819 0.0537124893 N 0.6580224000 2 C4_0 C -0.2125573446 0.8475285470 0.0183956510 C3 -0.0094750000 2 C6_0 C -0.0759568053 0.6117433802 0.0377483302 C3 -0.1201610000 2 H7_0 H -0.0717450991 0.4046635486 0.0867975181 H 0.1201610000 0 O0_0 O -0.3788445733 1.0376955473 0.0305281106 O1 -0.3770620000 2 O1_0 O -0.3820359240 0.8107523756 0.0809433336 O1 -0.3770620000 2 C5_0 C -0.1251931954 0.7693695309 0.0122263918 C3 -0.1201610000 2 H4_0 H -0.2534650131 0.9714442268 -0.0003697808 H 0.1201610000 0 H6_0 H -0.0065795826 0.5502923357 0.0339322387 H 0.1201610000 0 H5_0 H -0.0954549391 0.8321006919 -0.0119771052 H 0.1201610000 0 N2_1 N 0.0723565306 0.0482071631 0.0825942750 N -0.4826460000 1 C0_1 C 0.1442230407 -0.0612256749 0.0839437902 C2 0.5043514000 1 C9_1 C 0.2323382988 -0.1749775345 0.0852349911 C3 -0.4854364000 2 C8_1 C 0.2870955953 -0.1158247120 0.1129818507 C3 0.4517458000 2 C10_1 C 0.2782747386 -0.3308722103 0.0578571419 C3 -0.1193350000 2 S0_1 S 0.3933508085 -0.2501181052 0.1042239207 S2 -0.0456008000 3 N0_1 N 0.2571241945 0.0380950976 0.1418289771 N -0.5066723000 2 C11_1 C 0.3659583727 -0.3847112797 0.0639514637 C3 0.0995224000 2 H8_1 H 0.2463185199 -0.4027970289 0.0344823386 H 0.1201610000 0 C2_1 C 0.2982926797 0.1156149008 0.1714096016 C3 0.4659746000 2 H0_1 H 0.1922934108 0.1231067384 0.1418024267 H 0.3325750000 0 C1_1 C 0.4351515509 -0.5255568698 0.0411893518 C4 -0.1639421000 3 C3_1 C 0.2517041036 0.2988372861 0.1972228384 C3 -0.3694294000 2 C7_1 C 0.3861409117 0.0206745086 0.1785470710 C3 -0.1393062000 2 H1_1 H 0.4042953802 -0.6608415578 0.0201471486 H 0.0677642000 0 H2_1 H 0.4764473166 -0.3199946992 0.0307359764 H 0.0677642000 0 H3_1 H 0.4795025020 -0.7036467631 0.0540610923 H 0.0677642000 0 N1_1 N 0.1624024161 0.4130108125 0.1934663994 N 0.6580224000 2 C4_1 C 0.2930549487 0.3811043776 0.2276729780 C3 -0.0094750000 2 C6_1 C 0.4249138079 0.1000198667 0.2089113624 C3 -0.1201610000 2 H7_1 H 0.4253146638 -0.1243156090 0.1606046275 H 0.1201610000 0 O0_1 O 0.1269488470 0.5784200381 0.2166654281 O1 -0.3770620000 2 O1_1 O 0.1211666593 0.3457149798 0.1666016689 O1 -0.3770620000 2 C5_1 C 0.3789734260 0.2832486069 0.2337992747 C3 -0.1201610000 2 H4_1 H 0.2549724781 0.5267740000 0.2459087985 H 0.1201610000 0 H6_1 H 0.4925330004 0.0151910965 0.2128544046 H 0.1201610000 0 H5_1 H 0.4101050358 0.3511656649 0.2575074220 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_660 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 20.0609276360 _cell_length_b 3.8784514035 _cell_length_c 15.6390341898 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.1486153920 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2918977120 0.5286067150 -0.3458515172 S2 -0.0456008000 3 C8_0 C -0.3113803762 0.4366697704 -0.2345416318 C3 0.4517458000 2 C11_0 C -0.2086434412 0.3720819192 -0.3617117756 C3 0.0995224000 2 N0_0 N -0.3713523689 0.5060459451 -0.1737024370 N -0.5066723000 2 C9_0 C -0.2547571664 0.2831882892 -0.2113104113 C3 -0.4854364000 2 C1_0 C -0.1609499986 0.3815375146 -0.4508145983 C4 -0.1639421000 3 C10_0 C -0.1969603840 0.2498028786 -0.2845654089 C3 -0.1193350000 2 C2_0 C -0.4315173731 0.6561733525 -0.1814531097 C3 0.4659746000 2 H0_0 H -0.3725781476 0.4498107546 -0.1084297384 H 0.3325750000 0 C0_0 C -0.2565419230 0.1767084585 -0.1247711390 C2 0.5043514000 1 H1_0 H -0.1132252331 0.2455186043 -0.4494521162 H 0.0677642000 0 H2_0 H -0.1479500601 0.6473508258 -0.4730205131 H 0.0677642000 0 H3_0 H -0.1841464907 0.2580409961 -0.4999164273 H 0.0677642000 0 H8_0 H -0.1484056422 0.1367777053 -0.2796079335 H 0.1201610000 0 C3_0 C -0.4846492985 0.7278127994 -0.1040406492 C3 -0.3694294000 2 C7_0 C -0.4449187741 0.7465665680 -0.2632210584 C3 -0.1393062000 2 N2_0 N -0.2594969983 0.0879280721 -0.0523251942 N -0.4826460000 1 N1_0 N -0.4794998230 0.6324939441 -0.0170752014 N 0.6580224000 2 C4_0 C -0.5457497003 0.8909445747 -0.1107208136 C3 -0.0094750000 2 C6_0 C -0.5057960655 0.9042362937 -0.2682332760 C3 -0.1201610000 2 H7_0 H -0.4079615491 0.6861128627 -0.3244643433 H 0.1201610000 0 O0_0 O -0.5277528720 0.7037185351 0.0471589118 O1 -0.3770620000 2 O1_0 O -0.4266198997 0.4740386358 -0.0070869877 O1 -0.3770620000 2 C5_0 C -0.5565642543 0.9804712566 -0.1917471081 C3 -0.1201610000 2 H4_0 H -0.5842960336 0.9425936952 -0.0503374056 H 0.1201610000 0 H6_0 H -0.5136599484 0.9691610181 -0.3329311668 H 0.1201610000 0 H5_0 H -0.6041878187 1.1079580935 -0.1951369788 H 0.1201610000 0 H1_1 H -0.1066659721 0.7322263153 -0.1904836092 H 0.0677642000 0 C1_1 C -0.0644600617 0.6008796289 -0.1703244396 C4 -0.1639421000 3 C11_1 C -0.0124825233 0.4820345968 -0.2497113408 C3 0.0995224000 2 H2_1 H -0.0866391954 0.3831068724 -0.1278832744 H 0.0677642000 0 H3_1 H -0.0418361275 0.7766801247 -0.1300005414 H 0.0677642000 0 S0_1 S 0.0646404307 0.3013614760 -0.2397112145 S2 -0.0456008000 3 C10_1 C -0.0165431206 0.4853817747 -0.3358013203 C3 -0.1193350000 2 C8_1 C 0.0909718676 0.2176220538 -0.3510000187 C3 0.4517458000 2 C9_1 C 0.0416845139 0.3351121567 -0.3946549388 C3 -0.4854364000 2 H8_1 H -0.0598995579 0.5924997719 -0.3572922648 H 0.1201610000 0 N0_1 N 0.1507929362 0.0624887886 -0.3946746931 N -0.5066723000 2 C0_1 C 0.0493517468 0.2948040684 -0.4859191035 C2 0.5043514000 1 C2_1 C 0.2047473594 -0.0759080427 -0.3663427004 C3 0.4659746000 2 H0_1 H 0.1579732631 0.0326522533 -0.4623139892 H 0.3325750000 0 N2_1 N 0.0564131307 0.2535585264 -0.5617825589 N -0.4826460000 1 C3_1 C 0.2613188331 -0.2280394437 -0.4290264419 C3 -0.3694294000 2 C7_1 C 0.2083173708 -0.0800710848 -0.2772286650 C3 -0.1393062000 2 N1_1 N 0.2623181369 -0.2626143746 -0.5206348456 N 0.6580224000 2 C4_1 C 0.3183658754 -0.3597991041 -0.4021921889 C3 -0.0094750000 2 C6_1 C 0.2646014028 -0.2154247010 -0.2521528170 C3 -0.1201610000 2 H7_1 H 0.1664956605 0.0238606987 -0.2262300664 H 0.1201610000 0 O0_1 O 0.2133274900 -0.1390518315 -0.5494393850 O1 -0.3770620000 2 O1_1 O 0.3110742250 -0.4166013718 -0.5705112917 O1 -0.3770620000 2 C5_1 C 0.3205327481 -0.3521941497 -0.3147184484 C3 -0.1201610000 2 H4_1 H 0.3603455065 -0.4704635397 -0.4516976954 H 0.1201610000 0 H6_1 H 0.2647931044 -0.2148584885 -0.1825702235 H 0.1201610000 0 H5_1 H 0.3649860845 -0.4554084060 -0.2948891660 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_661 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9467607473 _cell_length_b 7.1916848618 _cell_length_c 83.8233429829 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7457116180 0.2402225013 0.5789878715 S2 -0.0456008000 3 C8_0 C 0.9048477356 0.4566214609 0.5741049378 C3 0.4517458000 2 C11_0 C 0.8616125335 0.2629272547 0.5989096793 C3 0.0995224000 2 N0_0 N 0.8927576307 0.5436756077 0.5595729597 N -0.5066723000 2 C9_0 C 1.0516877829 0.5408107583 0.5875459648 C3 -0.4854364000 2 C1_0 C 0.7800282939 0.1161674536 0.6108607476 C4 -0.1639421000 3 C10_0 C 1.0230134721 0.4284707806 0.6014926401 C3 -0.1193350000 2 C2_0 C 0.7602240288 0.4919845437 0.5451607866 C3 0.4659746000 2 H0_0 H 0.9947358321 0.6766641672 0.5590118581 H 0.3325750000 0 C0_0 C 1.2122960836 0.7152581127 0.5869682571 C2 0.5043514000 1 H1_0 H 0.9157155330 -0.0141854062 0.6083895030 H 0.0677642000 0 H2_0 H 0.5088829328 0.0826820617 0.6107671333 H 0.0677642000 0 H3_0 H 0.8485266493 0.1658305721 0.6228233024 H 0.0677642000 0 H8_0 H 1.1205902925 0.4702858482 0.6130748382 H 0.1201610000 0 C3_0 C 0.7767655713 0.6177026385 0.5318694855 C3 -0.3694294000 2 C7_0 C 0.6040927990 0.3180401735 0.5424110136 C3 -0.1393062000 2 N2_0 N 1.3497155761 0.8594723362 0.5862671847 N -0.4826460000 1 N1_0 N 0.9387100184 0.7957557989 0.5327775359 N 0.6580224000 2 C4_0 C 0.6393716819 0.5681958476 0.5169959598 C3 -0.0094750000 2 C6_0 C 0.4693272091 0.2722998017 0.5276759719 C3 -0.1201610000 2 H7_0 H 0.5880203396 0.2159183247 0.5519455032 H 0.1201610000 0 O0_0 O 1.0669486039 0.8495826476 0.5458680329 O1 -0.3770620000 2 O1_0 O 0.9549490304 0.8947692383 0.5205765285 O1 -0.3770620000 2 C5_0 C 0.4852718941 0.3977653328 0.5148396938 C3 -0.1201610000 2 H4_0 H 0.6572627332 0.6674129798 0.5072552218 H 0.1201610000 0 H6_0 H 0.3470616296 0.1374741215 0.5261910655 H 0.1201610000 0 H5_0 H 0.3772107569 0.3625310208 0.5032815937 H 0.1201610000 0 H3_1 H 0.5458145402 0.6657575987 0.6253527249 H 0.0677642000 0 C1_1 C 0.6111635295 0.6151509049 0.6373248174 C4 -0.1639421000 3 C11_1 C 0.5258868779 0.7607312021 0.6493240562 C3 0.0995224000 2 H1_1 H 0.4751692043 0.4844547714 0.6396319683 H 0.0677642000 0 H2_1 H 0.8823428973 0.5818222777 0.6375610744 H 0.0677642000 0 S0_1 S 0.6334624275 0.7352677778 0.6693204998 S2 -0.0456008000 3 C10_1 C 0.3661811595 0.9267963579 0.6467606967 C3 -0.1193350000 2 C8_1 C 0.4717831471 0.9508456926 0.6742920457 C3 0.4517458000 2 C9_1 C 0.3318861462 1.0372543316 0.6607921373 C3 -0.4854364000 2 H8_1 H 0.2736709727 0.9703389965 0.6351330359 H 0.1201610000 0 N0_1 N 0.4733278776 1.0343516610 0.6889899766 N -0.5066723000 2 C0_1 C 0.1717451251 1.2118556010 0.6613513634 C2 0.5043514000 1 C2_1 C 0.5947299787 0.9786428080 0.7035123295 C3 0.4659746000 2 H0_1 H 0.3654340681 1.1657991485 0.6897007442 H 0.3325750000 0 N2_1 N 0.0348785643 1.3562626365 0.6619848479 N -0.4826460000 1 C3_1 C 0.5621210024 1.0990277034 0.7170974074 C3 -0.3694294000 2 C7_1 C 0.7547963659 0.8054142185 0.7060872590 C3 -0.1393062000 2 N1_1 N 0.4038031398 1.2782321625 0.7162473870 N 0.6580224000 2 C4_1 C 0.6801409081 1.0430009320 0.7321798313 C3 -0.0094750000 2 C6_1 C 0.8731795885 0.7540583670 0.7209934309 C3 -0.1201610000 2 H7_1 H 0.7871501519 0.7081849121 0.6962736327 H 0.1201610000 0 O0_1 O 0.2783475228 1.3336839829 0.7031446441 O1 -0.3770620000 2 O1_1 O 0.3895121367 1.3767258221 0.7284797360 O1 -0.3770620000 2 C5_1 C 0.8352330971 0.8726041198 0.7341983546 C3 -0.1201610000 2 H4_1 H 0.6420100064 1.1372584338 0.7421624389 H 0.1201610000 0 H6_1 H 0.9986824003 0.6199550430 0.7223401675 H 0.1201610000 0 H5_1 H 0.9236193326 0.8316219043 0.7459792974 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_662 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5485899350 _cell_length_b 10.9027266755 _cell_length_c 13.7022657419 _cell_angle_alpha 95.7108820363 _cell_angle_beta 91.9540954033 _cell_angle_gamma 109.4835095231 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0035594785 0.2662528083 0.5610478911 S2 -0.0456008000 3 C8_0 C 0.1401586486 0.2533015064 0.6519876682 C3 0.4517458000 2 C11_0 C -0.1196491377 0.1025819590 0.5550390106 C3 0.0995224000 2 N0_0 N 0.2742207850 0.3525195649 0.6984592884 N -0.5066723000 2 C9_0 C 0.0894156809 0.1245510913 0.6767314813 C3 -0.4854364000 2 C1_0 C -0.2678498059 0.0509274221 0.4831303720 C4 -0.1639421000 3 C10_0 C -0.0580598135 0.0404058975 0.6206896916 C3 -0.1193350000 2 C2_0 C 0.3593153378 0.4740009045 0.6730508462 C3 0.4659746000 2 H0_0 H 0.3324493231 0.3323248246 0.7592721833 H 0.3325750000 0 C0_0 C 0.1783892672 0.0851920258 0.7486277628 C2 0.5043514000 1 H1_0 H -0.3704935019 0.0820598326 0.5092582964 H 0.0677642000 0 H2_0 H -0.3113370218 -0.0564203355 0.4716085499 H 0.0677642000 0 H3_0 H -0.2393481468 0.0863847854 0.4112664860 H 0.0677642000 0 H8_0 H -0.1114378612 -0.0634902069 0.6282253160 H 0.1201610000 0 C3_0 C 0.5002842672 0.5611718267 0.7338707292 C3 -0.3694294000 2 C7_0 C 0.3159322500 0.5198691635 0.5867239491 C3 -0.1393062000 2 N2_0 N 0.2543015546 0.0546660106 0.8087703963 N -0.4826460000 1 N1_0 N 0.5643858804 0.5246363599 0.8201599981 N 0.6580224000 2 C4_0 C 0.5844453845 0.6877353472 0.7097107001 C3 -0.0094750000 2 C6_0 C 0.4007155868 0.6445950807 0.5642859524 C3 -0.1201610000 2 H7_0 H 0.2178131262 0.4553783489 0.5341064556 H 0.1201610000 0 O0_0 O 0.6893792595 0.6040455185 0.8690449532 O1 -0.3770620000 2 O1_0 O 0.4928440396 0.4116407813 0.8453581193 O1 -0.3770620000 2 C5_0 C 0.5340711295 0.7306047661 0.6267750207 C3 -0.1201610000 2 H4_0 H 0.6912777053 0.7493920249 0.7577574004 H 0.1201610000 0 H6_0 H 0.3665824954 0.6746852689 0.4955417933 H 0.1201610000 0 H5_0 H 0.5992402618 0.8289834111 0.6088528356 H 0.1201610000 0 O0_1 O -0.0094608607 0.2476459071 0.3117485632 O1 -0.3770620000 2 N1_1 N 0.0175294219 0.3568408906 0.2822443470 N 0.6580224000 2 O1_1 O 0.1325549887 0.4576440728 0.3234750284 O1 -0.3770620000 2 C3_1 C -0.0842338878 0.3689731420 0.2005861790 C3 -0.3694294000 2 C2_1 C -0.0548300488 0.4895019817 0.1584181109 C3 0.4659746000 2 C4_1 C -0.2160383927 0.2553145908 0.1627552558 C3 -0.0094750000 2 N0_1 N 0.0772217771 0.5980376971 0.1947814529 N -0.5066723000 2 C7_1 C -0.1666494551 0.4880470214 0.0795606291 C3 -0.1393062000 2 C5_1 C -0.3220690355 0.2579181341 0.0852801298 C3 -0.1201610000 2 H4_1 H -0.2306328053 0.1653095551 0.1951650975 H 0.1201610000 0 C8_1 C 0.1359721059 0.7231788816 0.1699454138 C3 0.4517458000 2 H0_1 H 0.1412211690 0.5783173616 0.2536105812 H 0.3325750000 0 C6_1 C -0.2974026912 0.3754613238 0.0442929135 C3 -0.1201610000 2 H7_1 H -0.1514782849 0.5760662368 0.0444085586 H 0.1201610000 0 H5_1 H -0.4222237664 0.1688818240 0.0553664960 H 0.1201610000 0 S0_1 S 0.0453630435 0.7929183479 0.0867014581 S2 -0.0456008000 3 C9_1 C 0.2831883981 0.8167887055 0.2149743237 C3 -0.4854364000 2 H6_1 H -0.3799474703 0.3796175073 -0.0168074583 H 0.1201610000 0 C11_1 C 0.2012348297 0.9457579845 0.1116652875 C3 0.0995224000 2 C0_1 C 0.3785461474 0.7903065805 0.2903538737 C2 0.5043514000 1 C10_1 C 0.3182925580 0.9418078797 0.1806322695 C3 -0.1193350000 2 C1_1 C 0.1960925095 1.0597675723 0.0615343180 C4 -0.1639421000 3 N2_1 N 0.4547826340 0.7679917365 0.3547676439 N -0.4826460000 1 H8_1 H 0.4279409555 1.0254949761 0.2071248471 H 0.1201610000 0 H1_1 H 0.1965054762 1.0418676260 -0.0188804264 H 0.0677642000 0 H2_1 H 0.0861073978 1.0864514153 0.0790185895 H 0.0677642000 0 H3_1 H 0.3058515816 1.1453941359 0.0870476772 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_663 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9882900740 _cell_length_b 7.5943223236 _cell_length_c 45.5278582277 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.0561225423 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2694222700 1.1196211050 0.6810509919 S2 -0.0456008000 3 C8_0 C -0.1462357104 1.1087254175 0.6806130353 C3 0.4517458000 2 C11_0 C -0.2821813995 1.2022368470 0.7167815202 C3 0.0995224000 2 N0_0 N -0.0839393581 1.0444671028 0.6583398073 N -0.5066723000 2 C9_0 C -0.1164332521 1.1693864289 0.7075268925 C3 -0.4854364000 2 C1_0 C -0.3799558982 1.2427996479 0.7309003704 C4 -0.1639421000 3 C10_0 C -0.1949702529 1.2206311956 0.7279372093 C3 -0.1193350000 2 C2_0 C -0.0957335449 1.0075700897 0.6294224817 C3 0.4659746000 2 H0_0 H -0.0159017030 1.0096827651 0.6636377030 H 0.3325750000 0 C0_0 C -0.0185994299 1.1907329349 0.7118777848 C2 0.5043514000 1 H1_0 H -0.4226382385 1.1221721785 0.7350989785 H 0.0677642000 0 H2_0 H -0.4197019739 1.3302055406 0.7170460515 H 0.0677642000 0 H3_0 H -0.3739074935 1.3106170927 0.7519524162 H 0.0677642000 0 H8_0 H -0.1850375367 1.2691446013 0.7499596053 H 0.1201610000 0 C3_0 C -0.0216959577 0.9176801542 0.6115290715 C3 -0.3694294000 2 C7_0 C -0.1787779986 1.0550679391 0.6157009904 C3 -0.1393062000 2 N2_0 N 0.0633613910 1.2122356098 0.7142430167 N -0.4826460000 1 N1_0 N 0.0622389368 0.8491233071 0.6233701679 N 0.6580224000 2 C4_0 C -0.0297328220 0.8885582603 0.5813398740 C3 -0.0094750000 2 C6_0 C -0.1868062486 1.0194996448 0.5861977364 C3 -0.1201610000 2 H7_0 H -0.2373584225 1.1248226360 0.6279228813 H 0.1201610000 0 O0_0 O 0.1181215717 0.7534846672 0.6077659156 O1 -0.3770620000 2 O1_0 O 0.0778312784 0.8856862184 0.6497605470 O1 -0.3770620000 2 C5_0 C -0.1117602420 0.9382961719 0.5686710838 C3 -0.1201610000 2 H4_0 H 0.0305439126 0.8274036704 0.5684842668 H 0.1201610000 0 H6_0 H -0.2522743410 1.0596748088 0.5766789286 H 0.1201610000 0 H5_0 H -0.1173916170 0.9171926157 0.5452253262 H 0.1201610000 0 H4_1 H -0.2871101656 0.7159886170 0.6802298304 H 0.1201610000 0 C4_1 C -0.2265217939 0.6547473037 0.6675335110 C3 -0.0094750000 2 C3_1 C -0.2337803709 0.6248447685 0.6373300511 C3 -0.3694294000 2 C5_1 C -0.1448358945 0.6056131730 0.6804448673 C3 -0.1201610000 2 N1_1 N -0.3173012557 0.6929785373 0.6252286230 N 0.6580224000 2 C2_1 C -0.1593510103 0.5346007574 0.6196571848 C3 0.4659746000 2 C6_1 C -0.0693414869 0.5242023641 0.6631357264 C3 -0.1201610000 2 H5_1 H -0.1398029535 0.6279334923 0.7038850889 H 0.1201610000 0 O0_1 O -0.3322962410 0.6552522771 0.5988350963 O1 -0.3770620000 2 O1_1 O -0.3734242483 0.7894424427 0.6405923020 O1 -0.3770620000 2 N0_1 N -0.1704295941 0.4967977874 0.5907127208 N -0.5066723000 2 C7_1 C -0.0766599393 0.4877550046 0.6336219445 C3 -0.1393062000 2 H6_1 H -0.0040794273 0.4846415114 0.6728350753 H 0.1201610000 0 C8_1 C -0.1076148829 0.4311446349 0.5686978916 C3 0.4517458000 2 H0_1 H -0.2382716610 0.5314207026 0.5852035931 H 0.3325750000 0 H7_1 H -0.0177452168 0.4179144460 0.6215826186 H 0.1201610000 0 S0_1 S 0.0154218133 0.4201318104 0.5686655786 S2 -0.0456008000 3 C9_1 C -0.1363837737 0.3697246557 0.5417017322 C3 -0.4854364000 2 C11_1 C 0.0295142847 0.3369183520 0.5330095451 C3 0.0995224000 2 C0_1 C -0.2338260697 0.3556059516 0.5364206417 C2 0.5043514000 1 C10_1 C -0.0572438514 0.3175722856 0.5216112023 C3 -0.1193350000 2 C1_1 C 0.1276735219 0.2960246510 0.5192410308 C4 -0.1639421000 3 N2_1 N -0.3156972688 0.3434737930 0.5330042323 N -0.4826460000 1 H8_1 H -0.0665625262 0.2663828031 0.4997026881 H 0.1201610000 0 H1_1 H 0.1579383696 0.1790367024 0.5292353468 H 0.0677642000 0 H2_1 H 0.1773506642 0.4068284644 0.5212309545 H 0.0677642000 0 H3_1 H 0.1240450345 0.2696965935 0.4956661669 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_664 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9719377167 _cell_length_b 7.2208106883 _cell_length_c 82.7184412066 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5740941071 0.7754899829 0.0790593465 S2 -0.0456008000 3 C8_0 C 0.7312280502 0.5588648730 0.0744568859 C3 0.4517458000 2 C11_0 C 0.6965568807 0.7590778038 0.0991890551 C3 0.0995224000 2 N0_0 N 0.7147973517 0.4680282860 0.0599370814 N -0.5066723000 2 C9_0 C 0.8825619611 0.4792253435 0.0881430985 C3 -0.4854364000 2 C1_0 C 0.6169679626 0.9098375171 0.1108621090 C4 -0.1639421000 3 C10_0 C 0.8581541262 0.5949528415 0.1020785040 C3 -0.1193350000 2 C2_0 C 0.5778269900 0.5155133412 0.0453148176 C3 0.4659746000 2 H0_0 H 0.8162578256 0.3354941565 0.0595710087 H 0.3325750000 0 C0_0 C 1.0452674359 0.3063618068 0.0875740133 C2 0.5043514000 1 H1_0 H 0.3435911929 0.9266924631 0.1121881840 H 0.0677642000 0 H2_0 H 0.7169403304 1.0436057324 0.1067909507 H 0.0677642000 0 H3_0 H 0.7230854132 0.8754719379 0.1227119813 H 0.0677642000 0 H8_0 H 0.9600679252 0.5576992576 0.1138476743 H 0.1201610000 0 C3_0 C 0.5907360054 0.3870297626 0.0320758012 C3 -0.3694294000 2 C7_0 C 0.4206576835 0.6877653570 0.0423137195 C3 -0.1393062000 2 N2_0 N 1.1835197175 0.1633485914 0.0866491496 N -0.4826460000 1 N1_0 N 0.7534405117 0.2102076937 0.0332083654 N 0.6580224000 2 C4_0 C 0.4491211282 0.4323954730 0.0170199948 C3 -0.0094750000 2 C6_0 C 0.2814872516 0.7294113027 0.0273998355 C3 -0.1201610000 2 H7_0 H 0.4072436336 0.7918240617 0.0517922943 H 0.1201610000 0 O0_0 O 0.8849430929 0.1600896093 0.0464835206 O1 -0.3770620000 2 O1_0 O 0.7669297901 0.1087824742 0.0210075279 O1 -0.3770620000 2 C5_0 C 0.2941046628 0.6012614413 0.0146247990 C3 -0.1201610000 2 H4_0 H 0.4644811937 0.3312169173 0.0073251419 H 0.1201610000 0 H6_0 H 0.1588455042 0.8631829414 0.0257458702 H 0.1201610000 0 H5_0 H 0.1830128208 0.6332151601 0.0029255690 H 0.1201610000 0 H4_1 H 0.4840843588 0.4891968676 0.1322927011 H 0.1201610000 0 C4_1 C 0.4589570949 0.3874173846 0.1419078116 C3 -0.0094750000 2 C3_1 C 0.5975781836 0.4309715762 0.1570827324 C3 -0.3694294000 2 C5_1 C 0.2968788052 0.2207914598 0.1394317355 C3 -0.1201610000 2 N1_1 N 0.7738750603 0.6036558581 0.1582576453 N 0.6580224000 2 C2_1 C 0.5713271497 0.3038965200 0.1703702642 C3 0.4659746000 2 C6_1 C 0.2763216364 0.0925848502 0.1521951435 C3 -0.1201610000 2 H5_1 H 0.1881398517 0.1890583702 0.1276743750 H 0.1201610000 0 O0_1 O 0.8893645186 0.6564753857 0.1717968665 O1 -0.3770620000 2 O1_1 O 0.8159386655 0.6984152256 0.1458041416 O1 -0.3770620000 2 N0_1 N 0.7021550536 0.3513956905 0.1851102108 N -0.5066723000 2 C7_1 C 0.4100256281 0.1330473616 0.1672467704 C3 -0.1393062000 2 H6_1 H 0.1514380315 -0.0403696448 0.1504172742 H 0.1201610000 0 C8_1 C 0.7124244571 0.2619453031 0.1997053199 C3 0.4517458000 2 H0_1 H 0.8056232485 0.4836016415 0.1847736411 H 0.3325750000 0 H7_1 H 0.3885949952 0.0295709957 0.1767482915 H 0.1201610000 0 S0_1 S 0.5524501851 0.0460954591 0.2044097919 S2 -0.0456008000 3 C9_1 C 0.8591633299 0.3434285017 0.2134169343 C3 -0.4854364000 2 C11_1 C 0.6676169683 0.0657025382 0.2246348977 C3 0.0995224000 2 C0_1 C 1.0197443728 0.5169831652 0.2129519353 C2 0.5043514000 1 C10_1 C 0.8295437123 0.2297364611 0.2274270675 C3 -0.1193350000 2 C1_1 C 0.5845536062 -0.0813795147 0.2366229665 C4 -0.1639421000 3 N2_1 N 1.1562455109 0.6606447541 0.2122488267 N -0.4826460000 1 H8_1 H 0.9264901544 0.2694703582 0.2392130751 H 0.1201610000 0 H1_1 H 0.7189114963 -0.2112043929 0.2340684694 H 0.0677642000 0 H2_1 H 0.3150080714 -0.1142883674 0.2364396018 H 0.0677642000 0 H3_1 H 0.6516542659 -0.0328502602 0.2487858962 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_665 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.6333572510 _cell_length_b 38.7187914537 _cell_length_c 8.6561553485 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.5954385328 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9742138707 0.8804104353 0.6066763297 S2 -0.0456008000 3 C8_0 C -0.7994978964 0.8870201023 0.3771500694 C3 0.4517458000 2 C11_0 C -0.8855146072 0.8405315436 0.6143084587 C3 0.0995224000 2 N0_0 N -0.7685788139 0.9160316651 0.2732341318 N -0.5066723000 2 C9_0 C -0.6787704756 0.8585802283 0.3090198094 C3 -0.4854364000 2 C1_0 C -0.9781793057 0.8194902600 0.7866222373 C4 -0.1639421000 3 C10_0 C -0.7294084141 0.8326116562 0.4459557486 C3 -0.1193350000 2 C2_0 C -0.8798308353 0.9433339377 0.2962349957 C3 0.4659746000 2 H0_0 H -0.6437560839 0.9170491463 0.1454656150 H 0.3325750000 0 C0_0 C -0.5226013579 0.8571796566 0.1258600680 C2 0.5043514000 1 H1_0 H -0.9013566861 0.7952591949 0.7582559642 H 0.0677642000 0 H2_0 H -1.1224693369 0.8134663739 0.8353186111 H 0.0677642000 0 H3_0 H -0.9808607300 0.8329873891 0.8998221522 H 0.0677642000 0 H8_0 H -0.6529393869 0.8086349595 0.4200873217 H 0.1201610000 0 C3_0 C -0.8150634134 0.9689918713 0.1535589149 C3 -0.3694294000 2 C7_0 C -1.0609720612 0.9478232713 0.4549443846 C3 -0.1393062000 2 N2_0 N -0.3926941568 0.8570007665 -0.0268556189 N -0.4826460000 1 N1_0 N -0.6348728497 0.9676769900 -0.0152477458 N 0.6580224000 2 C4_0 C -0.9297299211 0.9966769779 0.1727908875 C3 -0.0094750000 2 C6_0 C -1.1711894466 0.9753821931 0.4715709220 C3 -0.1201610000 2 H7_0 H -1.1182195445 0.9291234888 0.5671144646 H 0.1201610000 0 O0_0 O -0.5216679658 0.9442316747 -0.0385005522 O1 -0.3770620000 2 O1_0 O -0.5921027898 0.9898535777 -0.1377435816 O1 -0.3770620000 2 C5_0 C -1.1062061494 1.0000091248 0.3296498045 C3 -0.1201610000 2 H4_0 H -0.8745336181 1.0152018225 0.0603411464 H 0.1201610000 0 H6_0 H -1.3097050717 0.9776846085 0.5973260490 H 0.1201610000 0 H5_0 H -1.1935094436 1.0215225477 0.3417871623 H 0.1201610000 0 H2_1 H -1.2319817370 0.9124500472 1.0284147279 H 0.0677642000 0 C1_1 C -1.2404629102 0.9271522813 1.1414783522 C4 -0.1639421000 3 C11_1 C -1.3324913260 0.9068620474 1.3163656346 C3 0.0995224000 2 H1_1 H -1.0982032921 0.9342987071 1.0959003542 H 0.0677642000 0 H3_1 H -1.3211460048 0.9506828360 1.1641025874 H 0.0677642000 0 S0_1 S -1.2440155556 0.8671941830 1.3269289926 S2 -0.0456008000 3 C10_1 C -1.4880030493 0.9151121993 1.4844081586 C3 -0.1193350000 2 C8_1 C -1.4187339535 0.8610792296 1.5570082946 C3 0.4517458000 2 C9_1 C -1.5392008533 0.8895237348 1.6232496680 C3 -0.4854364000 2 H8_1 H -1.5646458780 0.9390044922 1.5093260309 H 0.1201610000 0 N0_1 N -1.4508341689 0.8321454284 1.6617185255 N -0.5066723000 2 C0_1 C -1.6965761696 0.8908755331 1.8056917808 C2 0.5043514000 1 C2_1 C -1.3399495322 0.8047058165 1.6375905931 C3 0.4659746000 2 H0_1 H -1.5774214798 0.8307619518 1.7873582598 H 0.3325750000 0 N2_1 N -1.8274539944 0.8908312377 1.9578543857 N -0.4826460000 1 C3_1 C -1.4097945237 0.7771117880 1.7705077126 C3 -0.3694294000 2 C7_1 C -1.1540370542 0.8018262355 1.4852011344 C3 -0.1393062000 2 N1_1 N -1.5944494450 0.7766518902 1.9325464344 N 0.6580224000 2 C4_1 C -1.2955247326 0.7490553995 1.7474562104 C3 -0.0094750000 2 C6_1 C -1.0446530985 0.7738789695 1.4652363740 C3 -0.1201610000 2 H7_1 H -1.0923663630 0.8223399200 1.3825296340 H 0.1201610000 0 O0_1 O -1.7032007933 0.8016175832 1.9639440389 O1 -0.3770620000 2 O1_1 O -1.6461473521 0.7515520887 2.0414082621 O1 -0.3770620000 2 C5_1 C -1.1143787054 0.7472555359 1.5972406897 C3 -0.1201610000 2 H4_1 H -1.3541861303 0.7291620771 1.8534916726 H 0.1201610000 0 H6_1 H -0.9024640992 0.7727807128 1.3445114820 H 0.1201610000 0 H5_1 H -1.0259287952 0.7257735894 1.5826831449 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_666 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6042546612 _cell_length_b 41.5020106119 _cell_length_c 8.4154614345 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.6395738176 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0528119607 0.1664634161 0.3893490710 S2 -0.0456008000 3 C8_0 C -0.0287908723 0.1421622077 0.2147330686 C3 0.4517458000 2 C11_0 C 0.0134166535 0.2009565061 0.2598667786 C3 0.0995224000 2 N0_0 N -0.0649060473 0.1097339781 0.2189079545 N -0.5066723000 2 C9_0 C 0.0231515597 0.1607913741 0.0618470740 C3 -0.4854364000 2 C1_0 C 0.0294446273 0.2325269298 0.3372287601 C4 -0.1639421000 3 C10_0 C 0.0479933672 0.1940589079 0.0900621829 C3 -0.1193350000 2 C2_0 C -0.0877613143 0.0867203856 0.3426347213 C3 0.4659746000 2 H0_0 H -0.0737057467 0.0997609319 0.1095984718 H 0.3325750000 0 C0_0 C 0.0370140635 0.1476844970 -0.0974276210 C2 0.5043514000 1 H1_0 H 0.1678816306 0.2342298582 0.3491170658 H 0.0677642000 0 H2_0 H -0.0892126508 0.2357914046 0.4689092311 H 0.0677642000 0 H3_0 H 0.0234541078 0.2521468524 0.2523329275 H 0.0677642000 0 H8_0 H 0.0895010133 0.2120984675 -0.0132789058 H 0.1201610000 0 C3_0 C -0.1389763220 0.0543837483 0.3194114440 C3 -0.3694294000 2 C7_0 C -0.0592933984 0.0930205516 0.4948385142 C3 -0.1393062000 2 N2_0 N 0.0436005224 0.1364754622 -0.2276811321 N -0.4826460000 1 N1_0 N -0.1616254204 0.0442909154 0.1663260952 N 0.6580224000 2 C4_0 C -0.1665553529 0.0306802663 0.4474013000 C3 -0.0094750000 2 C6_0 C -0.0836329697 0.0692290555 0.6175548652 C3 -0.1201610000 2 H7_0 H -0.0128203401 0.1166882625 0.5172780925 H 0.1201610000 0 O0_0 O -0.1217782966 0.0638927442 0.0399958317 O1 -0.3770620000 2 O1_0 O -0.2194276022 0.0164558706 0.1594477997 O1 -0.3770620000 2 C5_0 C -0.1399343370 0.0378824947 0.5957098196 C3 -0.1201610000 2 H4_0 H -0.2066945896 0.0066212795 0.4235708481 H 0.1201610000 0 H6_0 H -0.0576909087 0.0751077115 0.7318567077 H 0.1201610000 0 H5_0 H -0.1601554447 0.0194600686 0.6940339826 H 0.1201610000 0 O1_1 O -0.4795700686 0.1300747833 0.6880482311 O1 -0.3770620000 2 N1_1 N -0.5382990177 0.1011422529 0.7154726316 N 0.6580224000 2 O0_1 O -0.5678856679 0.0854709140 0.6033620843 O1 -0.3770620000 2 C3_1 C -0.5684183979 0.0861265234 0.8790760452 C3 -0.3694294000 2 C2_1 C -0.5388339173 0.1026944982 1.0153330843 C3 0.4659746000 2 C4_1 C -0.6275580937 0.0537399354 0.8997484604 C3 -0.0094750000 2 N0_1 N -0.4862258732 0.1345674055 0.9965489222 N -0.5066723000 2 C7_1 C -0.5661273724 0.0845656107 1.1663327042 C3 -0.1393062000 2 C5_1 C -0.6550160435 0.0368835137 1.0500963868 C3 -0.1201610000 2 H4_1 H -0.6500845488 0.0422914865 0.7938187490 H 0.1201610000 0 C8_1 C -0.4858977707 0.1567771690 1.1169897718 C3 0.4517458000 2 H0_1 H -0.4581527011 0.1428646857 0.8719251598 H 0.3325750000 0 C6_1 C -0.6220083284 0.0525289634 1.1827394298 C3 -0.1201610000 2 H7_1 H -0.5390258489 0.0954342922 1.2713886168 H 0.1201610000 0 H5_1 H -0.6996320327 0.0117536339 1.0615912316 H 0.1201610000 0 S0_1 S -0.5684452069 0.1507354452 1.3404450727 S2 -0.0456008000 3 C9_1 C -0.4271611579 0.1889687992 1.0744116974 C3 -0.4854364000 2 H6_1 H -0.6394910270 0.0395514974 1.3012468937 H 0.1201610000 0 C11_1 C -0.5332840233 0.1908531653 1.3789748396 C3 0.0995224000 2 C0_1 C -0.3505872150 0.2014076081 0.9026439596 C2 0.5043514000 1 C10_1 C -0.4556725465 0.2079342861 1.2253323111 C3 -0.1193350000 2 C1_1 C -0.5886107501 0.2026403331 1.5613287735 C4 -0.1639421000 3 N2_1 N -0.2862653146 0.2123674345 0.7605658036 N -0.4826460000 1 H8_1 H -0.4172067034 0.2333499227 1.2185541790 H 0.1201610000 0 H1_1 H -0.5581878501 0.2285397178 1.5575145946 H 0.0677642000 0 H2_1 H -0.7443704527 0.1987445147 1.6447322021 H 0.0677642000 0 H3_1 H -0.5066932900 0.1904665793 1.6239826506 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_667 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.5677201507 _cell_length_b 4.7086761124 _cell_length_c 15.1523138731 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.6598202483 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8258757120 0.8427633696 -0.8530693924 S2 -0.0456008000 3 C8_0 C -0.7986432298 1.0294864270 -0.9510209818 C3 0.4517458000 2 C11_0 C -0.9075985844 0.6770108237 -0.8919134348 C3 0.0995224000 2 N0_0 N -0.7352271407 1.2162638851 -0.9714413922 N -0.5066723000 2 C9_0 C -0.8522680170 0.9622867817 -1.0118584269 C3 -0.4854364000 2 C1_0 C -0.9602028171 0.4729621298 -0.8338801010 C4 -0.1639421000 3 C10_0 C -0.9135274727 0.7632243878 -0.9770308992 C3 -0.1193350000 2 C2_0 C -0.6816985128 1.3366364311 -0.9212067176 C3 0.4659746000 2 H0_0 H -0.7269727526 1.2999451008 -1.0355528773 H 0.3325750000 0 C0_0 C -0.8471122318 1.0873418977 -1.0968335762 C2 0.5043514000 1 H1_0 H -0.9385771952 0.4448667995 -0.7694570545 H 0.0677642000 0 H2_0 H -0.9592257114 0.2622860561 -0.8653857184 H 0.0677642000 0 H3_0 H -1.0239245058 0.5457564578 -0.8219923602 H 0.0677642000 0 H8_0 H -0.9602235362 0.6900487969 -1.0151191661 H 0.1201610000 0 C3_0 C -0.6250695763 1.5492725478 -0.9597113820 C3 -0.3694294000 2 C7_0 C -0.6800754914 1.2673349584 -0.8308870770 C3 -0.1393062000 2 N2_0 N -0.8435869834 1.1954803936 -1.1669368503 N -0.4826460000 1 N1_0 N -0.6230200410 1.6503890553 -1.0493699256 N 0.6580224000 2 C4_0 C -0.5708162604 1.6785324476 -0.9086676105 C3 -0.0094750000 2 C6_0 C -0.6267396096 1.3994862554 -0.7816581436 C3 -0.1201610000 2 H7_0 H -0.7226354307 1.1125531464 -0.7975037859 H 0.1201610000 0 O0_0 O -0.6700357132 1.5397242310 -1.0989915393 O1 -0.3770620000 2 O1_0 O -0.5757391393 1.8470563642 -1.0771948031 O1 -0.3770620000 2 C5_0 C -0.5713056339 1.6051875280 -0.8203262572 C3 -0.1201610000 2 H4_0 H -0.5293645785 1.8398111219 -0.9401476376 H 0.1201610000 0 H6_0 H -0.6287221938 1.3428097786 -0.7116646267 H 0.1201610000 0 H5_0 H -0.5301572315 1.7094047498 -0.7806975234 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_668 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4828611864 _cell_length_b 8.3805681611 _cell_length_c 8.8978881280 _cell_angle_alpha 102.4836432894 _cell_angle_beta 92.4000538780 _cell_angle_gamma 101.2859399708 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4943739653 0.8393343650 0.2304654840 S2 -0.0456008000 3 C8_0 C 0.4020997750 0.6318973694 0.1634035002 C3 0.4517458000 2 C11_0 C 0.6150369319 0.7986424318 0.3739260867 C3 0.0995224000 2 N0_0 N 0.2866373466 0.5647292394 0.0419426225 N -0.5066723000 2 C9_0 C 0.4658965462 0.5337017306 0.2502678511 C3 -0.4854364000 2 C1_0 C 0.7342131756 0.9387645737 0.4764386325 C4 -0.1639421000 3 C10_0 C 0.5860295172 0.6310226987 0.3697269934 C3 -0.1193350000 2 C2_0 C 0.2046679324 0.6365615346 -0.0519967809 C3 0.4659746000 2 H0_0 H 0.2521942994 0.4352892115 0.0108197820 H 0.3325750000 0 C0_0 C 0.4175132867 0.3581399884 0.2164354400 C2 0.5043514000 1 H1_0 H 0.7077254402 1.0611175906 0.4738066152 H 0.0677642000 0 H2_0 H 0.8567343325 0.9391861744 0.4404721648 H 0.0677642000 0 H3_0 H 0.7335886196 0.9259822936 0.5966687111 H 0.0677642000 0 H8_0 H 0.6486412668 0.5764233878 0.4483863620 H 0.1201610000 0 C3_0 C 0.0949134142 0.5327533022 -0.1786080453 C3 -0.3694294000 2 C7_0 C 0.2204572690 0.8110859524 -0.0307365644 C3 -0.1393062000 2 N2_0 N 0.3761170351 0.2121779468 0.1842068168 N -0.4826460000 1 N1_0 N 0.0637887426 0.3538956407 -0.2108691911 N 0.6580224000 2 C4_0 C 0.0109075256 0.6039787598 -0.2775186810 C3 -0.0094750000 2 C6_0 C 0.1350920190 0.8782851313 -0.1282360462 C3 -0.1201610000 2 H7_0 H 0.2981520908 0.8972860036 0.0650209817 H 0.1201610000 0 O0_0 O 0.1308159864 0.2827372818 -0.1215671872 O1 -0.3770620000 2 O1_0 O -0.0287269288 0.2708346580 -0.3256925522 O1 -0.3770620000 2 C5_0 C 0.0304865050 0.7751445188 -0.2535410054 C3 -0.1201610000 2 H4_0 H -0.0703644270 0.5191274011 -0.3715378007 H 0.1201610000 0 H6_0 H 0.1489215842 1.0135617476 -0.1062765624 H 0.1201610000 0 H5_0 H -0.0357013594 0.8294439008 -0.3296688314 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_669 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2461254263 _cell_length_b 21.8487024572 _cell_length_c 14.3331148463 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.7483265138 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3601419076 0.8733685380 0.9794052999 S2 -0.0456008000 3 C8_0 C 0.1397893069 0.8571507343 0.9372475240 C3 0.4517458000 2 C11_0 C 0.4187086655 0.7972154408 1.0083955962 C3 0.0995224000 2 N0_0 N 0.0044122837 0.8979473319 0.9033184905 N -0.5066723000 2 C9_0 C 0.1141671240 0.7941041116 0.9449372056 C3 -0.4854364000 2 C1_0 C 0.6067727931 0.7799446349 1.0541003920 C4 -0.1639421000 3 C10_0 C 0.2740973965 0.7607807219 0.9853572009 C3 -0.1193350000 2 C2_0 C 0.0006946875 0.9594341195 0.8837864210 C3 0.4659746000 2 H0_0 H -0.1183558159 0.8821008596 0.8960733894 H 0.3325750000 0 C0_0 C -0.0546058061 0.7686750219 0.9114783409 C2 0.5043514000 1 H1_0 H 0.6182270925 0.7299379020 1.0558910257 H 0.0677642000 0 H2_0 H 0.6667925777 0.7965466776 1.1320455057 H 0.0677642000 0 H3_0 H 0.6820118044 0.7979896273 1.0109998943 H 0.0677642000 0 H8_0 H 0.2793445949 0.7114029082 0.9959224306 H 0.1201610000 0 C3_0 C -0.1562140865 0.9938596531 0.8656633237 C3 -0.3694294000 2 C7_0 C 0.1469558293 0.9918671605 0.8806252215 C3 -0.1393062000 2 N2_0 N -0.1980425014 0.7499892188 0.8811694118 N -0.4826460000 1 N1_0 N -0.3120112578 0.9668570509 0.8706659884 N 0.6580224000 2 C4_0 C -0.1614358685 1.0569321376 0.8460730863 C3 -0.0094750000 2 C6_0 C 0.1396166542 1.0543033223 0.8631735064 C3 -0.1201610000 2 H7_0 H 0.2677528731 0.9678874762 0.8902276265 H 0.1201610000 0 O0_0 O -0.3167943719 0.9096152134 0.8833421520 O1 -0.3770620000 2 O1_0 O -0.4380927451 1.0003848884 0.8638383621 O1 -0.3770620000 2 C5_0 C -0.0146700925 1.0874760502 0.8460297381 C3 -0.1201610000 2 H4_0 H -0.2842333809 1.0806282379 0.8318671230 H 0.1201610000 0 H6_0 H 0.2561535977 1.0771428023 0.8616038732 H 0.1201610000 0 H5_0 H -0.0199476764 1.1364800355 0.8316700449 H 0.1201610000 0 H3_1 H 0.3606019194 0.8056361161 1.1890082798 H 0.0677642000 0 C1_1 C 0.3471787836 0.7819376289 1.2536030230 C4 -0.1639421000 3 C11_1 C 0.2350318734 0.7263660207 1.2210878513 C3 0.0995224000 2 H1_1 H 0.2880406666 0.8137926333 1.2911412309 H 0.0677642000 0 H2_1 H 0.4795984163 0.7707871107 1.3058092572 H 0.0677642000 0 S0_1 S 0.3223473662 0.6581226817 1.1980549604 S2 -0.0456008000 3 C10_1 C 0.0618892760 0.7195922533 1.2053015977 C3 -0.1193350000 2 C8_1 C 0.1261847744 0.6197762236 1.1666240466 C3 0.4517458000 2 C9_1 C -0.0026236619 0.6593120358 1.1745459443 C3 -0.4854364000 2 H8_1 H -0.0182064060 0.7559131247 1.2176157365 H 0.1201610000 0 N0_1 N 0.0941149540 0.5591363912 1.1428255967 N -0.5066723000 2 C0_1 C -0.1716079562 0.6383537620 1.1600164176 C2 0.5043514000 1 C2_1 C 0.1962826281 0.5134396755 1.1284948534 C3 0.4659746000 2 H0_1 H -0.0274976251 0.5424998152 1.1363277496 H 0.3325750000 0 N2_1 N -0.3099797091 0.6188212332 1.1486815580 N -0.4826460000 1 C3_1 C 0.1344291906 0.4513487147 1.1141719761 C3 -0.3694294000 2 C7_1 C 0.3630130867 0.5243017127 1.1258499610 C3 -0.1393062000 2 N1_1 N -0.0352531080 0.4345194740 1.1112465911 N 0.6580224000 2 C4_1 C 0.2392042980 0.4038714744 1.1010025987 C3 -0.0094750000 2 C6_1 C 0.4629875904 0.4771017035 1.1114798034 C3 -0.1201610000 2 H7_1 H 0.4159577998 0.5704167884 1.1330776918 H 0.1201610000 0 O0_1 O -0.1368091448 0.4761107982 1.1192480584 O1 -0.3770620000 2 O1_1 O -0.0812229397 0.3797248501 1.1006620536 O1 -0.3770620000 2 C5_1 C 0.4024203746 0.4164121813 1.0997371650 C3 -0.1201610000 2 H4_1 H 0.1877830722 0.3574660741 1.0915222942 H 0.1201610000 0 H6_1 H 0.5903701505 0.4874556367 1.1089271189 H 0.1201610000 0 H5_1 H 0.4821570055 0.3798230075 1.0877434870 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_670 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3128161128 _cell_length_b 3.8766134364 _cell_length_c 82.7986744390 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.9485629687 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2183452722 0.0818002483 0.2061467329 S2 -0.0456008000 3 C8_0 C -0.0048308132 0.2317088063 0.2012383750 C3 0.4517458000 2 C11_0 C -0.1879533414 0.2022206449 0.2262799114 C3 0.0995224000 2 N0_0 N 0.0742885522 0.2182316563 0.1864869446 N -0.5066723000 2 C9_0 C 0.0850914387 0.3772542589 0.2148634522 C3 -0.4854364000 2 C1_0 C -0.3322758120 0.1343231236 0.2381524881 C4 -0.1639421000 3 C10_0 C -0.0210958146 0.3553316272 0.2289679260 C3 -0.1193350000 2 C2_0 C 0.0135368172 0.0953094588 0.1717464720 C3 0.4659746000 2 H0_0 H 0.2054190054 0.3195798725 0.1858673809 H 0.3325750000 0 C0_0 C 0.2576111769 0.5361753232 0.2141610293 C2 0.5043514000 1 H1_0 H -0.3503599875 -0.1432481791 0.2402018201 H 0.0677642000 0 H2_0 H -0.4652165722 0.2362506582 0.2338832459 H 0.0677642000 0 H3_0 H -0.2946527854 0.2571026912 0.2497457815 H 0.0677642000 0 H8_0 H 0.0250301247 0.4547268030 0.2406921750 H 0.1201610000 0 C3_0 C 0.1286897950 0.1205492872 0.1580905144 C3 -0.3694294000 2 C7_0 C -0.1599570796 -0.0588432648 0.1690280144 C3 -0.1393062000 2 N2_0 N 0.3998455279 0.6730844387 0.2132963179 N -0.4826460000 1 N1_0 N 0.3070854901 0.2745832311 0.1590450001 N 0.6580224000 2 C4_0 C 0.0676829049 0.0006806431 0.1428110551 C3 -0.0094750000 2 C6_0 C -0.2163356618 -0.1790629311 0.1539144784 C3 -0.1201610000 2 H7_0 H -0.2533368069 -0.0850303827 0.1788967378 H 0.1201610000 0 O0_0 O 0.3678695987 0.3976896696 0.1723774458 O1 -0.3770620000 2 O1_0 O 0.3995444921 0.2878705066 0.1466717593 O1 -0.3770620000 2 C5_0 C -0.1028047080 -0.1485929762 0.1406452547 C3 -0.1201610000 2 H4_0 H 0.1584451586 0.0321556491 0.1327904124 H 0.1201610000 0 H6_0 H -0.3505260518 -0.2998360949 0.1524622416 H 0.1201610000 0 H5_0 H -0.1477713558 -0.2390697929 0.1287256312 H 0.1201610000 0 H4_1 H -0.3611437460 0.3356149414 0.1181369547 H 0.1201610000 0 C4_1 C -0.4372637396 0.4522896160 0.1080336480 C3 -0.0094750000 2 C3_1 C -0.3536204880 0.4688898628 0.0930038003 C3 -0.3694294000 2 C5_1 C -0.6120860705 0.5781098735 0.1097740174 C3 -0.1201610000 2 N1_1 N -0.1722908745 0.3303987397 0.0921287402 N 0.6580224000 2 C2_1 C -0.4496130061 0.6101463744 0.0791810016 C3 0.4659746000 2 C6_1 C -0.7065733346 0.7244877915 0.0963978756 C3 -0.1201610000 2 H5_1 H -0.6739075960 0.5636275586 0.1215222017 H 0.1201610000 0 O0_1 O -0.0860136914 0.3639535680 0.0792392987 O1 -0.3770620000 2 O1_1 O -0.1035675668 0.1769054839 0.1041068559 O1 -0.3770620000 2 N0_1 N -0.3702928082 0.6239433315 0.0643751675 N -0.5066723000 2 C7_1 C -0.6276773285 0.7382413275 0.0814632465 C3 -0.1393062000 2 H6_1 H -0.8422790813 0.8353854434 0.0976944986 H 0.1201610000 0 C8_1 C -0.4557456611 0.6632708558 0.0494000811 C3 0.4517458000 2 H0_1 H -0.2334898121 0.5573558114 0.0649327982 H 0.3325750000 0 H7_1 H -0.7025529601 0.8582598062 0.0713567491 H 0.1201610000 0 S0_1 S -0.6732813094 0.5144779621 0.0442329792 S2 -0.0456008000 3 C9_1 C -0.3700784782 0.7916508321 0.0358294944 C3 -0.4854364000 2 C11_1 C -0.6504406993 0.6179202909 0.0239976723 C3 0.0995224000 2 C0_1 C -0.1962079388 0.9485694129 0.0365691430 C2 0.5043514000 1 C10_1 C -0.4823775494 0.7595130433 0.0214456261 C3 -0.1193350000 2 C1_1 C -0.8033661999 0.5595825075 0.0119399690 C4 -0.1639421000 3 N2_1 N -0.0541487761 1.0884280205 0.0370696868 N -0.4826460000 1 H8_1 H -0.4391589437 0.8444389928 0.0096635661 H 0.1201610000 0 H1_1 H -0.7632367576 0.6476207701 -0.0000324459 H 0.0677642000 0 H2_1 H -0.9268136026 0.6996737941 0.0153157566 H 0.0677642000 0 H3_1 H -0.8409470302 0.2858440022 0.0111043874 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_671 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.7226820757 _cell_length_b 3.9962594109 _cell_length_c 15.3356589094 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.5899239423 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1292420167 0.8483598151 0.8523419045 S2 -0.0456008000 3 C8_0 C 0.1148402541 0.7220293986 0.7416900826 C3 0.4517458000 2 C11_0 C 0.1663575435 1.0358167517 0.8342209754 C3 0.0995224000 2 N0_0 N 0.0855508348 0.5391359079 0.7043648462 N -0.5066723000 2 C9_0 C 0.1379418171 0.8318073606 0.6917586922 C3 -0.4854364000 2 C1_0 C 0.1927817709 1.1845334136 0.9112493764 C4 -0.1639421000 3 C10_0 C 0.1669967073 1.0097736479 0.7456182297 C3 -0.1193350000 2 C2_0 C 0.0601270965 0.4072903917 0.7405552707 C3 0.4659746000 2 H0_0 H 0.0815917535 0.4729476375 0.6371297701 H 0.3325750000 0 C0_0 C 0.1334787379 0.7549404331 0.6000673123 C2 0.5043514000 1 H1_0 H 0.2067975851 0.9897694351 0.9570845434 H 0.0677642000 0 H2_0 H 0.1806938970 1.3519234197 0.9513753261 H 0.0677642000 0 H3_0 H 0.2120630097 1.3258320409 0.8860447043 H 0.0677642000 0 H8_0 H 0.1874011701 1.1164967278 0.7183682546 H 0.1201610000 0 C3_0 C 0.0324282460 0.2128370331 0.6852577962 C3 -0.3694294000 2 C7_0 C 0.0594198059 0.4511568485 0.8313721928 C3 -0.1393062000 2 N2_0 N 0.1298657035 0.6820532662 0.5242728107 N -0.4826460000 1 N1_0 N 0.0315256275 0.1213619070 0.5942115632 N 0.6580224000 2 C4_0 C 0.0052953738 0.0893233665 0.7199372219 C3 -0.0094750000 2 C6_0 C 0.0327180628 0.3232921844 0.8644697848 C3 -0.1201610000 2 H7_0 H 0.0801029708 0.5868652738 0.8777430839 H 0.1201610000 0 O0_0 O 0.0082788885 -0.0714279187 0.5525644403 O1 -0.3770620000 2 O1_0 O 0.0546575548 0.2333661433 0.5580304012 O1 -0.3770620000 2 C5_0 C 0.0050812221 0.1457039163 0.8085682159 C3 -0.1201610000 2 H4_0 H -0.0151637958 -0.0547199883 0.6753198907 H 0.1201610000 0 H6_0 H 0.0335461194 0.3618828890 0.9352432428 H 0.1201610000 0 H5_0 H -0.0158799993 0.0455216971 0.8348705289 H 0.1201610000 0 H8_1 H 0.2319820431 0.7994352364 0.8062435703 H 0.1201610000 0 C10_1 C 0.2572883157 0.6976706091 0.8055285338 C3 -0.1193350000 2 C9_1 C 0.2866835753 0.7090456934 0.8815098535 C3 -0.4854364000 2 C11_1 C 0.2640885760 0.5494923606 0.7313632006 C3 0.0995224000 2 C0_1 C 0.2869837261 0.8545026260 0.9653331042 C2 0.5043514000 1 C8_1 C 0.3162663885 0.5596200930 0.8638592438 C3 0.4517458000 2 S0_1 S 0.3072673514 0.4208398938 0.7535835841 S2 -0.0456008000 3 C1_1 C 0.2400509279 0.4978566958 0.6405347075 C4 -0.1639421000 3 N2_1 N 0.2879671097 0.9788588433 1.0351671420 N -0.4826460000 1 N0_1 N 0.3466387099 0.5218841918 0.9293771720 N -0.5066723000 2 H1_1 H 0.2496079131 0.6276822425 0.5882828882 H 0.0677642000 0 H2_1 H 0.2375834509 0.2317303840 0.6219660347 H 0.0677642000 0 H3_1 H 0.2141558222 0.5953900506 0.6400531972 H 0.0677642000 0 C2_1 C 0.3777392870 0.3756253472 0.9278262271 C3 0.4659746000 2 H0_1 H 0.3460583681 0.5877476813 0.9944479598 H 0.3325750000 0 C3_1 C 0.4031800252 0.3095849307 1.0107296107 C3 -0.3694294000 2 C7_1 C 0.3864425508 0.2838137836 0.8472932202 C3 -0.1393062000 2 N1_1 N 0.3986278622 0.4094323863 1.0970478312 N 0.6580224000 2 C4_1 C 0.4344733769 0.1463035109 1.0104473179 C3 -0.0094750000 2 C6_1 C 0.4176732293 0.1273986491 0.8486223254 C3 -0.1201610000 2 H7_1 H 0.3691061896 0.3449171050 0.7822011039 H 0.1201610000 0 O0_1 O 0.4214570654 0.3365483600 1.1664707722 O1 -0.3770620000 2 O1_1 O 0.3718203830 0.5746984919 1.1011192627 O1 -0.3770620000 2 C5_1 C 0.4418145416 0.0537591434 0.9304338147 C3 -0.1201610000 2 H4_1 H 0.4527151303 0.0973384411 1.0749734695 H 0.1201610000 0 H6_1 H 0.4231675028 0.0618817465 0.7846126941 H 0.1201610000 0 H5_1 H 0.4661626287 -0.0730043831 0.9317645201 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_672 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9214117726 _cell_length_b 9.0336021153 _cell_length_c 37.9460438228 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2789541108 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7049377198 0.0930556139 -0.5292967074 S2 -0.0456008000 3 C8_0 C -0.6033830435 0.1901082194 -0.5172612221 C3 0.4517458000 2 C11_0 C -0.7126703680 0.1841935214 -0.5695311613 C3 0.0995224000 2 N0_0 N -0.5523898915 0.1741824799 -0.4867856137 N -0.5066723000 2 C9_0 C -0.5773696718 0.2912851932 -0.5438244116 C3 -0.4854364000 2 C1_0 C -0.7901199014 0.1470902465 -0.5947592910 C4 -0.1639421000 3 C10_0 C -0.6404580876 0.2860271336 -0.5731925940 C3 -0.1193350000 2 C2_0 C -0.5675163094 0.0884827891 -0.4574702280 C3 0.4659746000 2 H0_0 H -0.4924130490 0.2411254238 -0.4841070663 H 0.3325750000 0 C0_0 C -0.4964593700 0.3843973050 -0.5414691467 C2 0.5043514000 1 H1_0 H -0.7848956254 0.2208813558 -0.6176676086 H 0.0677642000 0 H2_0 H -0.8615903497 0.1579286781 -0.5825186557 H 0.0677642000 0 H3_0 H -0.7844007179 0.0316525164 -0.6038161639 H 0.0677642000 0 H8_0 H -0.6330012879 0.3563896135 -0.5963322655 H 0.1201610000 0 C3_0 C -0.5013016595 0.0939059471 -0.4287124761 C3 -0.3694294000 2 C7_0 C -0.6472250170 -0.0074500568 -0.4533683159 C3 -0.1393062000 2 N2_0 N -0.4286095274 0.4603522344 -0.5392460764 N -0.4826460000 1 N1_0 N -0.4182051997 0.1874427650 -0.4289398891 N 0.6580224000 2 C4_0 C -0.5168639954 0.0075782194 -0.3982898319 C3 -0.0094750000 2 C6_0 C -0.6619131956 -0.0895220992 -0.4230048683 C3 -0.1201610000 2 H7_0 H -0.7001028759 -0.0162481248 -0.4740823938 H 0.1201610000 0 O0_0 O -0.3639722041 0.1866987860 -0.4028873902 O1 -0.3770620000 2 O1_0 O -0.4011145579 0.2698169671 -0.4552495202 O1 -0.3770620000 2 C5_0 C -0.5967767034 -0.0819099874 -0.3950506081 C3 -0.1201610000 2 H4_0 H -0.4639030572 0.0144112047 -0.3775290638 H 0.1201610000 0 H6_0 H -0.7255142341 -0.1597375357 -0.4210345927 H 0.1201610000 0 H5_0 H -0.6090920054 -0.1443938751 -0.3708947810 H 0.1201610000 0 H3_1 H -0.6980597142 0.0654147699 -0.6583532200 H 0.0677642000 0 C1_1 C -0.6670208932 0.0552356073 -0.6848984508 C4 -0.1639421000 3 C11_1 C -0.6710147856 -0.1020513409 -0.6963749160 C3 0.0995224000 2 H1_1 H -0.7069215123 0.1294796166 -0.7022710406 H 0.0677642000 0 H2_1 H -0.5927320310 0.0962366363 -0.6846179912 H 0.0677642000 0 S0_1 S -0.6298051630 -0.1531696637 -0.7380115062 S2 -0.0456008000 3 C10_1 C -0.7024690163 -0.2231088195 -0.6779051181 C3 -0.1193350000 2 C8_1 C -0.6532398715 -0.3388961378 -0.7307483905 C3 0.4517458000 2 C9_1 C -0.6933044845 -0.3587083716 -0.6969691662 C3 -0.4854364000 2 H8_1 H -0.7294667135 -0.2173507240 -0.6509434716 H 0.1201610000 0 N0_1 N -0.6310798393 -0.4543138734 -0.7529436704 N -0.5066723000 2 C0_1 C -0.7180369682 -0.4969995370 -0.6823295512 C2 0.5043514000 1 C2_1 C -0.5921947637 -0.4565642409 -0.7863151946 C3 0.4659746000 2 H0_1 H -0.6392806157 -0.5603760834 -0.7429769969 H 0.3325750000 0 N2_1 N -0.7380880757 -0.6100297829 -0.6690225329 N -0.4826460000 1 C3_1 C -0.5652984039 -0.5940779283 -0.8026406806 C3 -0.3694294000 2 C7_1 C -0.5778973706 -0.3269762764 -0.8065533691 C3 -0.1393062000 2 N1_1 N -0.5817267287 -0.7348220125 -0.7861319272 N 0.6580224000 2 C4_1 C -0.5223495309 -0.5961505363 -0.8363904728 C3 -0.0094750000 2 C6_1 C -0.5367544896 -0.3320153185 -0.8398574186 C3 -0.1201610000 2 H7_1 H -0.6023947509 -0.2205319277 -0.7966273223 H 0.1201610000 0 O0_1 O -0.5645568629 -0.8508195761 -0.8028867827 O1 -0.3770620000 2 O1_1 O -0.6144167331 -0.7390668588 -0.7548267780 O1 -0.3770620000 2 C5_1 C -0.5073064176 -0.4667200515 -0.8549408702 C3 -0.1201610000 2 H4_1 H -0.5007321757 -0.7025971063 -0.8471878059 H 0.1201610000 0 H6_1 H -0.5280385299 -0.2290790051 -0.8544360725 H 0.1201610000 0 H5_1 H -0.4736046189 -0.4689443133 -0.8809733703 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_673 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 24.1716136121 _cell_length_b 4.0528447145 _cell_length_c 31.3182943162 _cell_angle_alpha 90.0000000000 _cell_angle_beta 129.5463983109 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3393208751 0.6601929964 0.0049173752 S2 -0.0456008000 3 C8_0 C -0.3136888737 0.5967047380 0.0699727279 C3 0.4517458000 2 C11_0 C -0.4210370236 0.4601375269 -0.0281458031 C3 0.0995224000 2 N0_0 N -0.2527226027 0.7089412224 0.1198082587 N -0.5066723000 2 C9_0 C -0.3668365450 0.4178666844 0.0656939927 C3 -0.4854364000 2 C1_0 C -0.4729450333 0.4215939057 -0.0894628055 C4 -0.1639421000 3 C10_0 C -0.4272849904 0.3451859061 0.0096460204 C3 -0.1193350000 2 C2_0 C -0.1951675120 0.8844149058 0.1332966611 C3 0.4659746000 2 H0_0 H -0.2500708401 0.6778345943 0.1539396155 H 0.3325750000 0 C0_0 C -0.3596364646 0.3103771521 0.1117967544 C2 0.5043514000 1 H1_0 H -0.4480359583 0.2994085806 -0.1047861895 H 0.0677642000 0 H2_0 H -0.4941869892 0.6595003630 -0.1108829178 H 0.0677642000 0 H3_0 H -0.5183508237 0.2710948164 -0.1008668888 H 0.0677642000 0 H8_0 H -0.4738154175 0.2091242366 -0.0019730211 H 0.1201610000 0 C3_0 C -0.1427184450 1.0111326212 0.1883516835 C3 -0.3694294000 2 C7_0 C -0.1837231753 0.9499609040 0.0951478251 C3 -0.1393062000 2 N2_0 N -0.3532800812 0.2123205035 0.1499290604 N -0.4826460000 1 N1_0 N -0.1474197850 0.9631427944 0.2313607106 N 0.6580224000 2 C4_0 C -0.0832493425 1.1912925022 0.2027260529 C3 -0.0094750000 2 C6_0 C -0.1247813029 1.1271922457 0.1102234032 C3 -0.1201610000 2 H7_0 H -0.2198769839 0.8511288300 0.0533377606 H 0.1201610000 0 O0_0 O -0.1030565266 1.1039445462 0.2768788622 O1 -0.3770620000 2 O1_0 O -0.1958993068 0.7785120732 0.2225670421 O1 -0.3770620000 2 C5_0 C -0.0737171057 1.2490512947 0.1643475282 C3 -0.1201610000 2 H4_0 H -0.0454074531 1.2838670737 0.2448946360 H 0.1201610000 0 H6_0 H -0.1190081750 1.1704445206 0.0789288610 H 0.1201610000 0 H5_0 H -0.0274470004 1.3888651409 0.1759233099 H 0.1201610000 0 O0_1 O -0.4127467526 0.8707051858 -0.1351549878 O1 -0.3770620000 2 N1_1 N -0.3631074771 0.9999522097 -0.1316876495 N 0.6580224000 2 O1_1 O -0.3164486458 1.1799393646 -0.0908111779 O1 -0.3770620000 2 C3_1 C -0.3593056670 0.9431779108 -0.1749989631 C3 -0.3694294000 2 C2_1 C -0.3018888760 1.0661052852 -0.1728332548 C3 0.4659746000 2 C4_1 C -0.4152979685 0.7572962684 -0.2206165328 C3 -0.0094750000 2 N0_1 N -0.2483740815 1.2494520018 -0.1282442250 N -0.5066723000 2 C7_1 C -0.3041181676 0.9866203359 -0.2178273151 C3 -0.1393062000 2 C5_1 C -0.4158989420 0.6865736399 -0.2640130827 C3 -0.1201610000 2 H4_1 H -0.4573537236 0.6693132861 -0.2200545009 H 0.1201610000 0 C8_1 C -0.1865264214 1.3852182456 -0.1136626652 C3 0.4517458000 2 H0_1 H -0.2572646685 1.2771874740 -0.1000186829 H 0.3325750000 0 C6_1 C -0.3593726935 0.8006639903 -0.2620661744 C3 -0.1201610000 2 H7_1 H -0.2621804524 1.0733854695 -0.2185716174 H 0.1201610000 0 H5_1 H -0.4593975286 0.5406904658 -0.2988792854 H 0.1201610000 0 S0_1 S -0.1568897955 1.3896478573 -0.1514331985 S2 -0.0456008000 3 C9_1 C -0.1375896774 1.5516644532 -0.0631779164 C3 -0.4854364000 2 H6_1 H -0.3581106810 0.7409464983 -0.2953473709 H 0.1201610000 0 C11_1 C -0.0789433164 1.6047768839 -0.1001061026 C3 0.0995224000 2 C0_1 C -0.1494106011 1.6052064627 -0.0251151219 C2 0.5043514000 1 C10_1 C -0.0769622898 1.6719395108 -0.0563711664 C3 -0.1193350000 2 C1_1 C -0.0252954058 1.7014425034 -0.1067812897 C4 -0.1639421000 3 N2_1 N -0.1601941547 1.6543324930 0.0059006324 N -0.4826460000 1 H8_1 H -0.0332267085 1.8037464765 -0.0195906417 H 0.1201610000 0 H1_1 H -0.0006991899 1.4861448631 -0.1101883449 H 0.0677642000 0 H2_1 H -0.0496564530 1.8526316928 -0.1440225699 H 0.0677642000 0 H3_1 H 0.0176107013 1.8448137468 -0.0704435939 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_674 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.0017275087 _cell_length_b 14.0175225759 _cell_length_c 22.4583266015 _cell_angle_alpha 105.3001691609 _cell_angle_beta 88.7390169494 _cell_angle_gamma 95.4381179105 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8489464533 0.7656913794 0.8603757561 S2 -0.0456008000 3 C8_0 C 0.9468907093 0.8830379316 0.8505395021 C3 0.4517458000 2 C11_0 C 1.0388702577 0.7958741068 0.9324831038 C3 0.0995224000 2 N0_0 N 0.8746247713 0.9154289176 0.8001935286 N -0.5066723000 2 C9_0 C 1.1258317044 0.9435250142 0.9021369732 C3 -0.4854364000 2 C1_0 C 1.0442589130 0.7199364497 0.9680264470 C4 -0.1639421000 3 C10_0 C 1.1737009120 0.8925338890 0.9481894424 C3 -0.1193350000 2 C2_0 C 0.7023532266 0.8691682314 0.7467489849 C3 0.4659746000 2 H0_0 H 0.9755425661 0.9860933420 0.7995361933 H 0.3325750000 0 C0_0 C 1.2573069887 1.0417882369 0.9059401995 C2 0.5043514000 1 H1_0 H 0.7913624735 0.6980052099 0.9828203595 H 0.0677642000 0 H2_0 H 1.1986018294 0.7515382579 1.0095969442 H 0.0677642000 0 H3_0 H 1.1500374030 0.6526721810 0.9402779042 H 0.0677642000 0 H8_0 H 1.3071711411 0.9263433276 0.9913229562 H 0.1201610000 0 C3_0 C 0.6881914744 0.9185130177 0.6985184406 C3 -0.3694294000 2 C7_0 C 0.5326116175 0.7729933848 0.7356645596 C3 -0.1393062000 2 N2_0 N 1.3733602667 1.1228373076 0.9087044386 N -0.4826460000 1 N1_0 N 0.8656965501 1.0133963911 0.7016065655 N 0.6580224000 2 C4_0 C 0.5086761385 0.8726417504 0.6436905345 C3 -0.0094750000 2 C6_0 C 0.3619987852 0.7288663391 0.6810004931 C3 -0.1201610000 2 H7_0 H 0.5296995629 0.7314922184 0.7703318445 H 0.1201610000 0 O0_0 O 1.0293152152 1.0592104987 0.7502102727 O1 -0.3770620000 2 O1_0 O 0.8614811535 1.0489236179 0.6563083398 O1 -0.3770620000 2 C5_0 C 0.3479666831 0.7784701043 0.6344696013 C3 -0.1201610000 2 H4_0 H 0.5035912816 0.9145552985 0.6093850585 H 0.1201610000 0 H6_0 H 0.2344478953 0.6548599256 0.6744867426 H 0.1201610000 0 H5_0 H 0.2103940459 0.7418986792 0.5920864154 H 0.1201610000 0 O1_1 O 1.3008475002 0.5681003437 0.8274273757 O1 -0.3770620000 2 N1_1 N 1.1043221594 0.5200972591 0.7854603745 N 0.6580224000 2 O0_1 O 1.0603021212 0.5507004066 0.7380763372 O1 -0.3770620000 2 C3_1 C 0.9287853176 0.4288604145 0.7904226860 C3 -0.3694294000 2 C2_1 C 0.7263141848 0.3647285163 0.7411466530 C3 0.4659746000 2 C4_1 C 0.9715510056 0.4026536393 0.8458838976 C3 -0.0094750000 2 N0_1 N 0.6819115774 0.3924993262 0.6878440596 N -0.5066723000 2 C7_1 C 0.5786248086 0.2748329992 0.7513769369 C3 -0.1393062000 2 C5_1 C 0.8210656761 0.3144952059 0.8542028370 C3 -0.1201610000 2 H4_1 H 1.1312075972 0.4536143770 0.8811262054 H 0.1201610000 0 C8_1 C 0.5259504741 0.3431446740 0.6331658385 C3 0.4517458000 2 H0_1 H 0.8011406075 0.4625120673 0.6905040742 H 0.3325750000 0 C6_1 C 0.6237140593 0.2507751830 0.8063645284 C3 -0.1201610000 2 H7_1 H 0.4173250929 0.2233385580 0.7167148917 H 0.1201610000 0 H5_1 H 0.8558678504 0.2934916382 0.8968027234 H 0.1201610000 0 S0_1 S 0.3318025752 0.2236714704 0.6150853883 S2 -0.0456008000 3 C9_1 C 0.5076597769 0.3841748420 0.5827226020 C3 -0.4854364000 2 H6_1 H 0.4994014951 0.1817705773 0.8127656786 H 0.1201610000 0 C11_1 C 0.2289340899 0.2272120957 0.5410006073 C3 0.0995224000 2 C0_1 C 0.6570446724 0.4796253662 0.5831111665 C2 0.5043514000 1 C10_1 C 0.3380346400 0.3170183559 0.5306970086 C3 -0.1193350000 2 C1_1 C 0.0478674183 0.1376963795 0.4988574013 C4 -0.1639421000 3 N2_1 N 0.7872448651 0.5583287443 0.5837162235 N -0.4826460000 1 H8_1 H 0.2987746864 0.3369371930 0.4877895509 H 0.1201610000 0 H1_1 H -0.1860232463 0.1139196498 0.5196303906 H 0.0677642000 0 H2_1 H 0.2003650848 0.0739740520 0.4870827237 H 0.0677642000 0 H3_1 H -0.0142957173 0.1542024413 0.4556139188 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_675 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.6771679120 _cell_length_b 8.3456880384 _cell_length_c 21.9336874235 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.9340329959 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3317319683 0.7916648954 -0.5846732889 S2 -0.0456008000 3 C8_0 C -0.2892704936 0.6184383166 -0.5424729581 C3 0.4517458000 2 C11_0 C -0.3883410531 0.6876373489 -0.6529210286 C3 0.0995224000 2 N0_0 N -0.2324949263 0.6051278280 -0.4808564330 N -0.5066723000 2 C9_0 C -0.3197014152 0.4838080738 -0.5808594248 C3 -0.4854364000 2 C1_0 C -0.4502286537 0.7765570611 -0.7108418854 C4 -0.1639421000 3 C10_0 C -0.3742891643 0.5258534531 -0.6434758094 C3 -0.1193350000 2 C2_0 C -0.1941286531 0.7174559726 -0.4355579572 C3 0.4659746000 2 H0_0 H -0.2145987305 0.4898900082 -0.4633616056 H 0.3325750000 0 C0_0 C -0.3010355647 0.3265251896 -0.5578288444 C2 0.5043514000 1 H1_0 H -0.4636743034 0.6923340617 -0.7494840629 H 0.0677642000 0 H2_0 H -0.3406776095 0.8695371854 -0.7202299618 H 0.0677642000 0 H3_0 H -0.5974311667 0.8348134782 -0.7090442922 H 0.0677642000 0 H8_0 H -0.4035255158 0.4375936193 -0.6797825194 H 0.1201610000 0 C3_0 C -0.1407197710 0.6675885305 -0.3732829078 C3 -0.3694294000 2 C7_0 C -0.2038266909 0.8837655447 -0.4467905163 C3 -0.1393062000 2 N2_0 N -0.2865742273 0.1977353237 -0.5365954219 N -0.4826460000 1 N1_0 N -0.1342690541 0.5026862473 -0.3551990191 N 0.6580224000 2 C4_0 C -0.0921350684 0.7815877195 -0.3267653732 C3 -0.0094750000 2 C6_0 C -0.1576869973 0.9936061580 -0.4003668622 C3 -0.1201610000 2 H7_0 H -0.2464052269 0.9306015018 -0.4925196568 H 0.1201610000 0 O0_0 O -0.1583749124 0.3947710726 -0.3960023504 O1 -0.3770620000 2 O1_0 O -0.1067892640 0.4671423472 -0.2996591606 O1 -0.3770620000 2 C5_0 C -0.0990077445 0.9433198865 -0.3399517528 C3 -0.1201610000 2 H4_0 H -0.0479183666 0.7392953186 -0.2804562249 H 0.1201610000 0 H6_0 H -0.1658964259 1.1208516169 -0.4112659121 H 0.1201610000 0 H5_0 H -0.0583131296 1.0299814313 -0.3036827287 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_676 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 82.3577396105 _cell_length_b 3.8491269852 _cell_length_c 15.0500840678 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.6017373193 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2939990425 0.5675809910 -0.3816801718 S2 -0.0456008000 3 C8_0 C -0.2987186398 0.4435373937 -0.2780594548 C3 0.4517458000 2 C11_0 C -0.2736470120 0.4384461917 -0.3540376473 C3 0.0995224000 2 N0_0 N -0.3133364549 0.5015773011 -0.2467691949 N -0.5066723000 2 C9_0 C -0.2849006668 0.3034685592 -0.2245508697 C3 -0.4854364000 2 C1_0 C -0.2619116937 0.4690571290 -0.4200142139 C4 -0.1639421000 3 C10_0 C -0.2707279324 0.3054421011 -0.2687955275 C3 -0.1193350000 2 C2_0 C -0.3287037051 0.5643029682 -0.2934786706 C3 0.4659746000 2 H0_0 H -0.3129884649 0.5283003439 -0.1781268571 H 0.3325750000 0 C0_0 C -0.2854464375 0.1671627203 -0.1382407375 C2 0.5043514000 1 H1_0 H -0.2595439487 0.7411330592 -0.4358413263 H 0.0677642000 0 H2_0 H -0.2667891429 0.3399843665 -0.4834834751 H 0.0677642000 0 H3_0 H -0.2501925244 0.3467933948 -0.3924163759 H 0.0677642000 0 H8_0 H -0.2588698187 0.2030364823 -0.2386960600 H 0.1201610000 0 C3_0 C -0.3414792889 0.6991847351 -0.2484237962 C3 -0.3694294000 2 C7_0 C -0.3327600078 0.4980183761 -0.3864403897 C3 -0.1393062000 2 N2_0 N -0.2861283973 0.0473812638 -0.0673272694 N -0.4826460000 1 N1_0 N -0.3389080390 0.7827616158 -0.1544233381 N 0.6580224000 2 C4_0 C -0.3572602218 0.7601225864 -0.2954898203 C3 -0.0094750000 2 C6_0 C -0.3483837835 0.5605671941 -0.4315170015 C3 -0.1201610000 2 H7_0 H -0.3236692774 0.3851312316 -0.4234924801 H 0.1201610000 0 O0_0 O -0.3258802078 0.6833402328 -0.1058797777 O1 -0.3770620000 2 O1_0 O -0.3496176166 0.9516938621 -0.1226466071 O1 -0.3770620000 2 C5_0 C -0.3608068855 0.6931955280 -0.3864174262 C3 -0.1201610000 2 H4_0 H -0.3664940564 0.8566246633 -0.2571363688 H 0.1201610000 0 H6_0 H -0.3509736537 0.4990798509 -0.5027896473 H 0.1201610000 0 H5_0 H -0.3731273647 0.7387393685 -0.4222455718 H 0.1201610000 0 H1_1 H -0.3753162857 0.6388306156 -0.6368610011 H 0.0677642000 0 C1_1 C -0.3870476998 0.5202276891 -0.6271873941 C4 -0.1639421000 3 C11_1 C -0.3990150943 0.5558850365 -0.7114200887 C3 0.0995224000 2 H2_1 H -0.3916644387 0.6506559358 -0.5709953020 H 0.0677642000 0 H3_1 H -0.3848142134 0.2472508589 -0.6079798224 H 0.0677642000 0 S0_1 S -0.4193382806 0.4255779202 -0.7159069497 S2 -0.0456008000 3 C10_1 C -0.3964050993 0.6900074640 -0.7922466953 C3 -0.1193350000 2 C8_1 C -0.4243962920 0.5473395381 -0.8271228791 C3 0.4517458000 2 C9_1 C -0.4106754542 0.6907376044 -0.8588790184 C3 -0.4854364000 2 H8_1 H -0.3845786578 0.7865432065 -0.8050377801 H 0.1201610000 0 N0_1 N -0.4392902846 0.5124001237 -0.8807761416 N -0.5066723000 2 C0_1 C -0.4112314256 0.8292085389 -0.9458098994 C2 0.5043514000 1 C2_1 C -0.4539699489 0.3758531811 -0.8650763436 C3 0.4659746000 2 H0_1 H -0.4399701133 0.5958752673 -0.9468094073 H 0.3325750000 0 N2_1 N -0.4118011551 0.9515613776 -1.0175329724 N -0.4826460000 1 C3_1 C -0.4675491328 0.3570100864 -0.9368087629 C3 -0.3694294000 2 C7_1 C -0.4566880177 0.2482189928 -0.7805252988 C3 -0.1393062000 2 N1_1 N -0.4666810266 0.4798905937 -1.0259941455 N 0.6580224000 2 C4_1 C -0.4826944302 0.2189724013 -0.9218881650 C3 -0.0094750000 2 C6_1 C -0.4716548002 0.1085514756 -0.7677962495 C3 -0.1201610000 2 H7_1 H -0.4470317142 0.2619957139 -0.7228772806 H 0.1201610000 0 O0_1 O -0.4536843804 0.6280913248 -1.0424514394 O1 -0.3770620000 2 O1_1 O -0.4787910115 0.4416008609 -1.0857485601 O1 -0.3770620000 2 C5_1 C -0.4848546956 0.0931614247 -0.8385882647 C3 -0.1201610000 2 H4_1 H -0.4926448619 0.2188679513 -0.9780748111 H 0.1201610000 0 H6_1 H -0.4730642259 0.0133009399 -0.7012252706 H 0.1201610000 0 H5_1 H -0.4966682738 -0.0149123720 -0.8288483094 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_677 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.3730327845 _cell_length_b 13.3726913330 _cell_length_c 21.8387138972 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0624682685 0.1712123893 0.5818335114 S2 -0.0456008000 3 C8_0 C 0.2323141598 0.1419176188 0.5407273645 C3 0.4517458000 2 C11_0 C 0.1665183842 0.1824748782 0.6503029731 C3 0.0995224000 2 N0_0 N 0.2426236197 0.1227668710 0.4793170840 N -0.5066723000 2 C9_0 C 0.3659960308 0.1428866636 0.5795764895 C3 -0.4854364000 2 C1_0 C 0.0800129364 0.2079852623 0.7079447531 C4 -0.1639421000 3 C10_0 C 0.3257353161 0.1649834626 0.6416276327 C3 -0.1193350000 2 C2_0 C 0.1279984367 0.1055766344 0.4358264444 C3 0.4659746000 2 H0_0 H 0.3563361676 0.1155772640 0.4612292748 H 0.3325750000 0 C0_0 C 0.5229166725 0.1280995386 0.5583866183 C2 0.5043514000 1 H1_0 H -0.0204403088 0.1565820382 0.7160551922 H 0.0677642000 0 H2_0 H 0.0326478474 0.2847413909 0.7069961472 H 0.0677642000 0 H3_0 H 0.1618866729 0.2018476105 0.7470379222 H 0.0677642000 0 H8_0 H 0.4139773630 0.1675704402 0.6781042189 H 0.1201610000 0 C3_0 C 0.1727001851 0.0809181647 0.3741281665 C3 -0.3694294000 2 C7_0 C -0.0372654295 0.1089881923 0.4485467445 C3 -0.1393062000 2 N2_0 N 0.6535958494 0.1178485608 0.5402506856 N -0.4826460000 1 N1_0 N 0.3354364809 0.0694105533 0.3556312201 N 0.6580224000 2 C4_0 C 0.0556711189 0.0653157875 0.3287976152 C3 -0.0094750000 2 C6_0 C -0.1500998239 0.0929954378 0.4033820226 C3 -0.1201610000 2 H7_0 H -0.0808011886 0.1234086558 0.4945909664 H 0.1201610000 0 O0_0 O 0.4462000596 0.0941926734 0.3922820881 O1 -0.3770620000 2 O1_0 O 0.3666881460 0.0358458810 0.3035889990 O1 -0.3770620000 2 C5_0 C -0.1046904552 0.0724155243 0.3427975511 C3 -0.1201610000 2 H4_0 H 0.0949255180 0.0478078320 0.2825582180 H 0.1201610000 0 H6_0 H -0.2760886963 0.0965544548 0.4154910713 H 0.1201610000 0 H5_0 H -0.1939737327 0.0609459427 0.3073033822 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_678 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 50.6569354657 _cell_length_b 3.8608114056 _cell_length_c 30.8923561426 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.6478668889 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4233033396 0.5442784225 0.5054075130 S2 -0.0456008000 3 C8_0 C -0.4149792795 0.4021903217 0.4452797262 C3 0.4517458000 2 C11_0 C -0.4652039967 0.4419067242 0.5431733261 C3 0.0995224000 2 N0_0 N -0.3849667396 0.4023258853 0.3943470317 N -0.5066723000 2 C9_0 C -0.4440949314 0.2769094754 0.4547498061 C3 -0.4854364000 2 C1_0 C -0.4882782365 0.5061017561 0.6030024127 C4 -0.1639421000 3 C10_0 C -0.4723076210 0.3026178357 0.5105805157 C3 -0.1193350000 2 C2_0 C -0.3538060460 0.4980782800 0.3762816771 C3 0.4659746000 2 H0_0 H -0.3848498040 0.3092391797 0.3627172179 H 0.3325750000 0 C0_0 C -0.4443317268 0.1323265944 0.4131540231 C2 0.5043514000 1 H1_0 H -0.5127338764 0.3966777678 0.6196075949 H 0.0677642000 0 H2_0 H -0.4913473361 0.7843342931 0.6122707744 H 0.0677642000 0 H3_0 H -0.4788761270 0.3862830091 0.6235262923 H 0.0677642000 0 H8_0 H -0.4970985624 0.2183602385 0.5262059837 H 0.1201610000 0 C3_0 C -0.3261142921 0.4588999330 0.3198338825 C3 -0.3694294000 2 C7_0 C -0.3468582327 0.6338560427 0.4109140102 C3 -0.1393062000 2 N2_0 N -0.4439641229 0.0063922224 0.3782687719 N -0.4826460000 1 N1_0 N -0.3291128044 0.3024706285 0.2808916032 N 0.6580224000 2 C4_0 C -0.2940777556 0.5617328069 0.3007158960 C3 -0.0094750000 2 C6_0 C -0.3150678253 0.7280737436 0.3913899717 C3 -0.1201610000 2 H7_0 H -0.3666675232 0.6625826931 0.4542523649 H 0.1201610000 0 O0_0 O -0.3574939520 0.2105983372 0.2955296811 O1 -0.3770620000 2 O1_0 O -0.3035715179 0.2532413078 0.2333471864 O1 -0.3770620000 2 C5_0 C -0.2883594131 0.6954571242 0.3357820419 C3 -0.1201610000 2 H4_0 H -0.2740450425 0.5305968162 0.2575386538 H 0.1201610000 0 H6_0 H -0.3111139479 0.8232437771 0.4202764890 H 0.1201610000 0 H5_0 H -0.2633367515 0.7690186151 0.3205631506 H 0.1201610000 0 O0_1 O -0.4368530346 0.9786726863 0.6088123348 O1 -0.3770620000 2 N1_1 N -0.4142464932 1.0658345568 0.6116527315 N 0.6580224000 2 O1_1 O -0.3886949578 1.2257640681 0.5731273494 O1 -0.3770620000 2 C3_1 C -0.4174934824 0.9852570543 0.6600614792 C3 -0.3694294000 2 C2_1 C -0.3918902461 1.0575253949 0.6656308145 C3 0.4659746000 2 C4_1 C -0.4475509279 0.8313447998 0.7028463520 C3 -0.0094750000 2 N0_1 N -0.3626007628 1.2044406881 0.6233979815 N -0.5066723000 2 C7_1 C -0.3987680514 0.9707671789 0.7160482529 C3 -0.1393062000 2 C5_1 C -0.4532478572 0.7487294202 0.7513565022 C3 -0.1201610000 2 H4_1 H -0.4659430389 0.7820036029 0.6960932375 H 0.1201610000 0 C8_1 C -0.3331200031 1.2580541709 0.6153862725 C3 0.4517458000 2 H0_1 H -0.3629917626 1.2614447640 0.5909634793 H 0.3325750000 0 C6_1 C -0.4285720227 0.8207763583 0.7577152055 C3 -0.1201610000 2 H7_1 H -0.3807753378 1.0294653678 0.7233637526 H 0.1201610000 0 H5_1 H -0.4765375260 0.6284868928 0.7842260173 H 0.1201610000 0 S0_1 S -0.3229942107 1.1270070349 0.6571696361 S2 -0.0456008000 3 C9_1 C -0.3056985293 1.4171746209 0.5683115006 C3 -0.4854364000 2 H6_1 H -0.4328746441 0.7658604769 0.7961505281 H 0.1201610000 0 C11_1 C -0.2822931994 1.2719038532 0.6118845040 C3 0.0995224000 2 C0_1 C -0.3069919110 1.5630068393 0.5278306822 C2 0.5043514000 1 C10_1 C -0.2770281065 1.4196364109 0.5670070287 C3 -0.1193350000 2 C1_1 C -0.2580528720 1.2223435413 0.6236430389 C4 -0.1639421000 3 N2_1 N -0.3083310255 1.6923362651 0.4948911790 N -0.4826460000 1 H8_1 H -0.2532642376 1.5296423308 0.5338835312 H 0.1201610000 0 H1_1 H -0.2675000611 1.3265375287 0.6637396500 H 0.0677642000 0 H2_1 H -0.2527212613 0.9465879928 0.6233795972 H 0.0677642000 0 H3_1 H -0.2346141908 1.3505659566 0.5919192348 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_679 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.8643014621 _cell_length_b 5.4760395077 _cell_length_c 14.8149416614 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.8988708396 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7790181746 0.6152477898 -0.0248769828 S2 -0.0456008000 3 C8_0 C -0.7914787060 0.7380873385 -0.1288596494 C3 0.4517458000 2 C11_0 C -0.8655704080 0.4007219834 -0.0239432079 C3 0.0995224000 2 N0_0 N -0.7422699271 0.9254887825 -0.1775816572 N -0.5066723000 2 C9_0 C -0.8618895367 0.6159369347 -0.1607758061 C3 -0.4854364000 2 C1_0 C -0.8910794600 0.2265795510 0.0543839451 C4 -0.1639421000 3 C10_0 C -0.9026371164 0.4241600425 -0.1006646539 C3 -0.1193350000 2 C2_0 C -0.6762140729 1.0780382457 -0.1585206728 C3 0.4659746000 2 H0_0 H -0.7585030622 0.9682913344 -0.2404823605 H 0.3325750000 0 C0_0 C -0.8908428815 0.6876456530 -0.2414992963 C2 0.5043514000 1 H1_0 H -0.9456215200 0.1046454224 0.0416888031 H 0.0677642000 0 H2_0 H -0.9160717228 0.3231848955 0.1198396997 H 0.0677642000 0 H3_0 H -0.8327178926 0.1139611528 0.0638407730 H 0.0677642000 0 H8_0 H -0.9590242575 0.3130748623 -0.1144363084 H 0.1201610000 0 C3_0 C -0.6422603897 1.2762999279 -0.2198810092 C3 -0.3694294000 2 C7_0 C -0.6381909287 1.0550332859 -0.0788795824 C3 -0.1393062000 2 N2_0 N -0.9146837836 0.7540385075 -0.3078645749 N -0.4826460000 1 N1_0 N -0.6754587010 1.3253558455 -0.3022061087 N 0.6580224000 2 C4_0 C -0.5742256800 1.4352311329 -0.2011349122 C3 -0.0094750000 2 C6_0 C -0.5709078048 1.2125315043 -0.0623223539 C3 -0.1201610000 2 H7_0 H -0.6623403915 0.9127908733 -0.0284500635 H 0.1201610000 0 O0_0 O -0.7298408719 1.1745736367 -0.3277215270 O1 -0.3770620000 2 O1_0 O -0.6494924308 1.5141926430 -0.3476408097 O1 -0.3770620000 2 C5_0 C -0.5377025350 1.4037961240 -0.1236008324 C3 -0.1201610000 2 H4_0 H -0.5514716154 1.5819347079 -0.2500613071 H 0.1201610000 0 H6_0 H -0.5440638028 1.1855181273 -0.0000496299 H 0.1201610000 0 H5_0 H -0.4836778337 1.5245289635 -0.1105681114 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_680 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6343091731 _cell_length_b 11.8278243599 _cell_length_c 14.5082470468 _cell_angle_alpha 110.4662434166 _cell_angle_beta 81.7525239137 _cell_angle_gamma 102.3303827870 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5693549340 0.4401150516 0.3139517275 S2 -0.0456008000 3 C8_0 C 0.5063581604 0.3371082064 0.2009212811 C3 0.4517458000 2 C11_0 C 0.5835265260 0.5660718340 0.2756836760 C3 0.0995224000 2 N0_0 N 0.4613536019 0.2122047402 0.1744538708 N -0.5066723000 2 C9_0 C 0.4989853740 0.3998725254 0.1356421168 C3 -0.4854364000 2 C1_0 C 0.6330733333 0.6934087586 0.3444324410 C4 -0.1639421000 3 C10_0 C 0.5424001497 0.5297905179 0.1797294441 C3 -0.1193350000 2 C2_0 C 0.4460507356 0.1323044439 0.2253910203 C3 0.4659746000 2 H0_0 H 0.4187430001 0.1662680307 0.1038722400 H 0.3325750000 0 C0_0 C 0.4457156873 0.3388982295 0.0389500538 C2 0.5043514000 1 H1_0 H 0.7758909930 0.7163105659 0.3589525465 H 0.0677642000 0 H2_0 H 0.5562052805 0.7066626260 0.4163487531 H 0.0677642000 0 H3_0 H 0.6047055113 0.7580457116 0.3119722476 H 0.0677642000 0 H8_0 H 0.5419015141 0.5939826799 0.1412571425 H 0.1201610000 0 C3_0 C 0.3717510421 0.0051689938 0.1804808644 C3 -0.3694294000 2 C7_0 C 0.5002544052 0.1682226920 0.3221775086 C3 -0.1393062000 2 N2_0 N 0.3991594666 0.2868269221 -0.0409555425 N -0.4826460000 1 N1_0 N 0.3091110120 -0.0428762701 0.0832708083 N 0.6580224000 2 C4_0 C 0.3525656867 -0.0780445832 0.2321158396 C3 -0.0094750000 2 C6_0 C 0.4773229076 0.0847897661 0.3718881079 C3 -0.1201610000 2 H7_0 H 0.5641568837 0.2620182270 0.3590559343 H 0.1201610000 0 O0_0 O 0.3210479522 0.0291833167 0.0342026404 O1 -0.3770620000 2 O1_0 O 0.2435808346 -0.1534978946 0.0484482007 O1 -0.3770620000 2 C5_0 C 0.4016822985 -0.0389841737 0.3277665849 C3 -0.1201610000 2 H4_0 H 0.2986613262 -0.1734555389 0.1937478337 H 0.1201610000 0 H6_0 H 0.5214949694 0.1168020996 0.4463892011 H 0.1201610000 0 H5_0 H 0.3829229953 -0.1034177015 0.3681323538 H 0.1201610000 0 N2_1 N 0.7595309463 0.3804727687 0.4935271688 N -0.4826460000 1 C0_1 C 0.8157578777 0.4160774628 0.5715908169 C2 0.5043514000 1 C9_1 C 0.8789997058 0.4572388696 0.6662930089 C3 -0.4854364000 2 C8_1 C 0.9280487902 0.5816555835 0.7210699843 C3 0.4517458000 2 C10_1 C 0.8979396361 0.3775562225 0.7173376519 C3 -0.1193350000 2 S0_1 S 0.9930609449 0.5960882449 0.8346259845 S2 -0.0456008000 3 N0_1 N 0.9217180594 0.6734593292 0.6853253313 N -0.5066723000 2 C11_1 C 0.9572492158 0.4379891883 0.8094085749 C3 0.0995224000 2 H8_1 H 0.8719411653 0.2782105758 0.6843703122 H 0.1201610000 0 C2_1 C 0.9909185674 0.7963513127 0.7161350502 C3 0.4659746000 2 H0_1 H 0.8739870891 0.6455868384 0.6160263549 H 0.3325750000 0 C1_1 C 0.9887692417 0.3842084382 0.8832005828 C4 -0.1639421000 3 C3_1 C 1.0054212582 0.8648231266 0.6500683979 C3 -0.3694294000 2 C7_1 C 1.0530249537 0.8615418953 0.8107469373 C3 -0.1393062000 2 H1_1 H 0.9955861002 0.2867420046 0.8467548562 H 0.0677642000 0 H2_1 H 1.1152623163 0.4288658354 0.9181463866 H 0.0677642000 0 H3_1 H 0.8786825140 0.3894793304 0.9416239628 H 0.0677642000 0 N1_1 N 0.9521150127 0.8085325349 0.5509827860 N 0.6580224000 2 C4_1 C 1.0783256351 0.9905165831 0.6787880117 C3 -0.0094750000 2 C6_1 C 1.1236734244 0.9856738950 0.8378943893 C3 -0.1201610000 2 H7_1 H 1.0451605875 0.8150907380 0.8644536368 H 0.1201610000 0 O0_1 O 0.8532069747 0.7037185866 0.5271895603 O1 -0.3770620000 2 O1_1 O 1.0044915592 0.8640159634 0.4902453239 O1 -0.3770620000 2 C5_1 C 1.1367727091 1.0511654887 0.7723290836 C3 -0.1201610000 2 H4_1 H 1.0853395212 1.0373664925 0.6253725622 H 0.1201610000 0 H6_1 H 1.1704291299 1.0320795845 0.9114953077 H 0.1201610000 0 H5_1 H 1.1942523124 1.1483734240 0.7956235179 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_681 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.3039771496 _cell_length_b 8.5544362347 _cell_length_c 13.7203042711 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.3413678281 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4695118962 0.9136974243 0.8713164328 S2 -0.0456008000 3 C8_0 C 0.4609275218 1.1054341356 0.9078151933 C3 0.4517458000 2 C11_0 C 0.4279096565 0.8631056960 0.8931775273 C3 0.0995224000 2 N0_0 N 0.4835518766 1.2243522305 0.9020266996 N -0.5066723000 2 C9_0 C 0.4265153226 1.1267455686 0.9394753403 C3 -0.4854364000 2 C1_0 C 0.4178578535 0.7015689062 0.8727110906 C4 -0.1639421000 3 C10_0 C 0.4082716023 0.9882001109 0.9288910949 C3 -0.1193350000 2 C2_0 C 0.5175185251 1.2248306391 0.8757201213 C3 0.4659746000 2 H0_0 H 0.4742311980 1.3368426786 0.9136324245 H 0.3325750000 0 C0_0 C 0.4111470510 1.2671784068 0.9786689175 C2 0.5043514000 1 H1_0 H 0.3909437541 0.6986603949 0.8792584720 H 0.0677642000 0 H2_0 H 0.4238763034 0.6166604022 0.9260524472 H 0.0677642000 0 H3_0 H 0.4301053696 0.6633165691 0.7971691717 H 0.0677642000 0 H8_0 H 0.3813240876 0.9833208604 0.9462346228 H 0.1201610000 0 C3_0 C 0.5354098791 1.3700718041 0.8619954234 C3 -0.3694294000 2 C7_0 C 0.5366898695 1.0863000739 0.8614103866 C3 -0.1393062000 2 N2_0 N 0.3973773673 1.3809766395 1.0128209987 N -0.4826460000 1 N1_0 N 0.5192199488 1.5190386221 0.8751462382 N 0.6580224000 2 C4_0 C 0.5703112193 1.3715719536 0.8345682091 C3 -0.0094750000 2 C6_0 C 0.5709503300 1.0905992182 0.8328344807 C3 -0.1201610000 2 H7_0 H 0.5246346845 0.9728861632 0.8745435566 H 0.1201610000 0 O0_0 O 0.4877009869 1.5247143055 0.8995581831 O1 -0.3770620000 2 O1_0 O 0.5361192242 1.6411498443 0.8625218685 O1 -0.3770620000 2 C5_0 C 0.5880184266 1.2336782872 0.8184122843 C3 -0.1201610000 2 H4_0 H 0.5826574276 1.4845269645 0.8286455963 H 0.1201610000 0 H6_0 H 0.5849530585 0.9816447335 0.8222217607 H 0.1201610000 0 H5_0 H 0.6149690905 1.2348048494 0.7963121605 H 0.1201610000 0 H5_1 H 0.3668307339 0.7135796282 1.0553758077 H 0.1201610000 0 C5_1 C 0.3398964225 0.7205926148 1.0745731645 C3 -0.1201610000 2 C4_1 C 0.3214142764 0.5848395654 1.0892204345 C3 -0.0094750000 2 C6_1 C 0.3235018558 0.8652742598 1.0867164701 C3 -0.1201610000 2 C3_1 C 0.2865738682 0.5908986588 1.1147083504 C3 -0.3694294000 2 H4_1 H 0.3334608498 0.4711508594 1.0815839427 H 0.1201610000 0 C7_1 C 0.2892073312 0.8739422313 1.1104911736 C3 -0.1393062000 2 H6_1 H 0.3376478071 0.9737030735 1.0806526299 H 0.1201610000 0 N1_1 N 0.2696836048 0.4435491247 1.1294671381 N 0.6580224000 2 C2_1 C 0.2693297931 0.7379718508 1.1246931700 C3 0.4659746000 2 H7_1 H 0.2777447028 0.9887918598 1.1222763856 H 0.1201610000 0 O0_1 O 0.2382684214 0.4417034466 1.1564242825 O1 -0.3770620000 2 O1_1 O 0.2859911129 0.3199842155 1.1153848453 O1 -0.3770620000 2 N0_1 N 0.2352974095 0.7428616483 1.1476009854 N -0.5066723000 2 C8_1 C 0.2135322394 0.8651276516 1.1513672964 C3 0.4517458000 2 H0_1 H 0.2252361881 0.6322049344 1.1617786582 H 0.3325750000 0 S0_1 S 0.2235177097 1.0561008100 1.1149309890 S2 -0.0456008000 3 C9_1 C 0.1789685831 0.8499909033 1.1830059764 C3 -0.4854364000 2 C11_1 C 0.1822613845 1.1139201795 1.1366325079 C3 0.0995224000 2 C0_1 C 0.1626306045 0.7117051973 1.2220925872 C2 0.5043514000 1 C10_1 C 0.1617807924 0.9919312254 1.1728507409 C3 -0.1193350000 2 C1_1 C 0.1730879642 1.2775309739 1.1172002880 C4 -0.1639421000 3 N2_1 N 0.1482217337 0.5991673284 1.2557255955 N -0.4826460000 1 H8_1 H 0.1348871892 1.0016956218 1.1915068470 H 0.1201610000 0 H1_1 H 0.1471687686 1.2796596524 1.1098930400 H 0.0677642000 0 H2_1 H 0.1753704065 1.3565034943 1.1783931249 H 0.0677642000 0 H3_1 H 0.1886909041 1.3237337210 1.0480451582 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_682 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 78.4767861510 _cell_length_b 3.8947965687 _cell_length_c 15.4847527291 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.3496981513 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5451186459 0.9510155707 0.6112944436 S2 -0.0456008000 3 C8_0 C 0.5501042985 1.0565333963 0.5081943310 C3 0.4517458000 2 C11_0 C 0.5240940152 1.0910912846 0.5908819743 C3 0.0995224000 2 N0_0 N 0.5652914067 1.0017207866 0.4732639950 N -0.5066723000 2 C9_0 C 0.5358324141 1.2019893726 0.4602151190 C3 -0.4854364000 2 C1_0 C 0.5120334881 1.0706645036 0.6595943946 C4 -0.1639421000 3 C10_0 C 0.5211973275 1.2166755535 0.5083188540 C3 -0.1193350000 2 C2_0 C 0.5803687131 0.8562834209 0.5070325984 C3 0.4659746000 2 H0_0 H 0.5656342940 1.0611086651 0.4081145043 H 0.3325750000 0 C0_0 C 0.5362715397 1.3223307409 0.3747071562 C2 0.5043514000 1 H1_0 H 0.5099066037 0.8045586962 0.6795152575 H 0.0677642000 0 H2_0 H 0.4996373809 1.1814146310 0.6353860562 H 0.0677642000 0 H3_0 H 0.5170904044 1.2114837092 0.7179347364 H 0.0677642000 0 H8_0 H 0.5089127280 1.3170773695 0.4814534444 H 0.1201610000 0 C3_0 C 0.5937353146 0.7896306819 0.4519720642 C3 -0.3694294000 2 C7_0 C 0.5836642719 0.7650488568 0.5953175782 C3 -0.1393062000 2 N2_0 N 0.5368707698 1.4263888045 0.3040298649 N -0.4826460000 1 N1_0 N 0.5924740387 0.8848654365 0.3620360172 N 0.6580224000 2 C4_0 C 0.6090189648 0.6293483830 0.4851277071 C3 -0.0094750000 2 C6_0 C 0.5988388500 0.6085927140 0.6265685696 C3 -0.1201610000 2 H7_0 H 0.5744051817 0.8240339201 0.6412161048 H 0.1201610000 0 O0_0 O 0.5793240681 1.0436467333 0.3293911895 O1 -0.3770620000 2 O1_0 O 0.6044842045 0.8129961251 0.3177468571 O1 -0.3770620000 2 C5_0 C 0.6115948307 0.5359338481 0.5713441644 C3 -0.1201610000 2 H4_0 H 0.6187195156 0.5832216498 0.4407307411 H 0.1201610000 0 H6_0 H 0.6007414369 0.5421649802 0.6951694185 H 0.1201610000 0 H5_0 H 0.6234033924 0.4076866668 0.5955069585 H 0.1201610000 0 H4_1 H 0.6332868093 0.9871242413 0.7104435618 H 0.1201610000 0 C4_1 C 0.6435077827 0.8606906104 0.7506992121 C3 -0.0094750000 2 C3_1 C 0.6579057490 0.7464973272 0.7111870216 C3 -0.3694294000 2 C5_1 C 0.6425391144 0.8165344607 0.8385147744 C3 -0.1201610000 2 N1_1 N 0.6582932325 0.8239852354 0.6207693580 N 0.6580224000 2 C2_1 C 0.6716914082 0.5726329960 0.7608258743 C3 0.4659746000 2 C6_1 C 0.6562144946 0.6601395733 0.8885580590 C3 -0.1201610000 2 H5_1 H 0.6313604986 0.9096176368 0.8679472057 H 0.1201610000 0 O0_1 O 0.6704815074 0.7111061363 0.5804874258 O1 -0.3770620000 2 O1_1 O 0.6467056165 1.0042798519 0.5833650975 O1 -0.3770620000 2 N0_1 N 0.6852578699 0.4483890460 0.7202934656 N -0.5066723000 2 C7_1 C 0.6703778368 0.5405714301 0.8507762767 C3 -0.1393062000 2 H6_1 H 0.6559054767 0.6318025067 0.9583495260 H 0.1201610000 0 C8_1 C 0.7001226098 0.2887861605 0.7516880629 C3 0.4517458000 2 H0_1 H 0.6837850576 0.5009977034 0.6542813247 H 0.3325750000 0 H7_1 H 0.6805086964 0.4183524667 0.8925348749 H 0.1201610000 0 S0_1 S 0.7064903779 0.1902820682 0.8583686040 S2 -0.0456008000 3 C9_1 C 0.7126434558 0.1847254270 0.6979366153 C3 -0.4854364000 2 C11_1 C 0.7259622181 0.0241636060 0.8331532467 C3 0.0995224000 2 C0_1 C 0.7108903868 0.2369124304 0.6076815463 C2 0.5043514000 1 C10_1 C 0.7272272167 0.0348574897 0.7456697028 C3 -0.1193350000 2 C1_1 C 0.7387645996 -0.0990420455 0.9033538387 C4 -0.1639421000 3 N2_1 N 0.7092771754 0.2865800326 0.5327515611 N -0.4826460000 1 H8_1 H 0.7382273908 -0.0637536478 0.7156131511 H 0.1201610000 0 H1_1 H 0.7498158703 -0.2096219415 0.8750215802 H 0.0677642000 0 H2_1 H 0.7434539300 0.1123756006 0.9463669937 H 0.0677642000 0 H3_1 H 0.7332351743 -0.2916763936 0.9443109542 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_683 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 78.3316318045 _cell_length_b 3.8955601497 _cell_length_c 15.5259424006 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.7671730136 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0451481082 0.5485257921 0.3890982690 S2 -0.0456008000 3 C8_0 C 0.0501491282 0.4453611817 0.4921229957 C3 0.4517458000 2 C11_0 C 0.0241030101 0.4077430868 0.4093522877 C3 0.0995224000 2 N0_0 N 0.0653637954 0.5014257129 0.5270356953 N -0.5066723000 2 C9_0 C 0.0358630932 0.3002097354 0.5399733043 C3 -0.4854364000 2 C1_0 C 0.0120364345 0.4261227959 0.3406006668 C4 -0.1639421000 3 C10_0 C 0.0212101168 0.2837199925 0.4918216613 C3 -0.1193350000 2 C2_0 C 0.0804423915 0.6468143329 0.4933623388 C3 0.4659746000 2 H0_0 H 0.0657227856 0.4429559118 0.5920522640 H 0.3325750000 0 C0_0 C 0.0362814031 0.1814694881 0.6254194121 C2 0.5043514000 1 H1_0 H 0.0098491152 0.6916880012 0.3204895908 H 0.0677642000 0 H2_0 H -0.0003605254 0.3145435116 0.3646251839 H 0.0677642000 0 H3_0 H 0.0171455432 0.2850155426 0.2825878695 H 0.0677642000 0 H8_0 H 0.0089144114 0.1831970362 0.5185994161 H 0.1201610000 0 C3_0 C 0.0938448143 0.7143808067 0.5482853538 C3 -0.3694294000 2 C7_0 C 0.0837182153 0.7372330992 0.4052825785 C3 -0.1393062000 2 N2_0 N 0.0368520602 0.0786166025 0.6960429134 N -0.4826460000 1 N1_0 N 0.0926073812 0.6200081924 0.6380456436 N 0.6580224000 2 C4_0 C 0.1091391710 0.8746815844 0.5151901134 C3 -0.0094750000 2 C6_0 C 0.0989037987 0.8936072227 0.3740631115 C3 -0.1201610000 2 H7_0 H 0.0744233519 0.6778823150 0.3595482545 H 0.1201610000 0 O0_0 O 0.0794595616 0.4608677899 0.6706162456 O1 -0.3770620000 2 O1_0 O 0.1046380746 0.6930337814 0.6822492656 O1 -0.3770620000 2 C5_0 C 0.1116981736 0.9670979130 0.4291508449 C3 -0.1201610000 2 H4_0 H 0.1188633911 0.9218104578 0.5594807229 H 0.1201610000 0 H6_0 H 0.1007848630 0.9595255697 0.3056210113 H 0.1201610000 0 H5_0 H 0.1235175584 1.0953116645 0.4050343450 H 0.1201610000 0 H4_1 H 0.1334378072 0.5105917287 0.2898357495 H 0.1201610000 0 C4_1 C 0.1437304427 0.6345836313 0.2496110503 C3 -0.0094750000 2 C3_1 C 0.1581373182 0.7498379809 0.2891176920 C3 -0.3694294000 2 C5_1 C 0.1428275632 0.6751387934 0.1618529640 C3 -0.1201610000 2 N1_1 N 0.1584322090 0.6770259983 0.3796150939 N 0.6580224000 2 C2_1 C 0.1720084238 0.9207735249 0.2394986248 C3 0.4659746000 2 C6_1 C 0.1565796670 0.8289998514 0.1118698072 C3 -0.1201610000 2 H5_1 H 0.1316354559 0.5815419901 0.1324247064 H 0.1201610000 0 O0_1 O 0.1467721018 0.4990661255 0.4171489617 O1 -0.3770620000 2 O1_1 O 0.1706002698 0.7919878325 0.4198716917 O1 -0.3770620000 2 N0_1 N 0.1855845957 1.0460715699 0.2800052712 N -0.5066723000 2 C7_1 C 0.1707562740 0.9492862001 0.1496429202 C3 -0.1393062000 2 H6_1 H 0.1563016004 0.8549316706 0.0421742182 H 0.1201610000 0 C8_1 C 0.2004830740 1.2049932322 0.2487489480 C3 0.4517458000 2 H0_1 H 0.1840126225 0.9978395855 0.3460208886 H 0.3325750000 0 H7_1 H 0.1809367485 1.0696536623 0.1079439815 H 0.1201610000 0 S0_1 S 0.2070653467 1.2937780828 0.1421206809 S2 -0.0456008000 3 C9_1 C 0.2128505395 1.3170223518 0.3025802191 C3 -0.4854364000 2 C11_1 C 0.2263852263 1.4679155152 0.1675587611 C3 0.0995224000 2 C0_1 C 0.2109264864 1.2742092817 0.3928888020 C2 0.5043514000 1 C10_1 C 0.2274654059 1.4662499503 0.2550159912 C3 -0.1193350000 2 C1_1 C 0.2392454157 1.5888060541 0.0975322393 C4 -0.1639421000 3 N2_1 N 0.2092034636 1.2323121732 0.4678935516 N -0.4826460000 1 H8_1 H 0.2383240086 1.5720174525 0.2851221424 H 0.1201610000 0 H1_1 H 0.2449696802 1.3728073771 0.0593848258 H 0.0677642000 0 H2_1 H 0.2496642924 1.7241271390 0.1257118869 H 0.0677642000 0 H3_1 H 0.2334102240 1.7604365298 0.0524083102 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_684 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6186331370 _cell_length_b 7.7674027436 _cell_length_c 23.0122656435 _cell_angle_alpha 83.0450247008 _cell_angle_beta 87.5265230191 _cell_angle_gamma 116.5328107237 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5364923432 0.7632364835 0.5724199657 S2 -0.0456008000 3 C8_0 C 0.6069326035 0.9820204363 0.5982427695 C3 0.4517458000 2 C11_0 C 0.6919821090 0.8746878167 0.5070008918 C3 0.0995224000 2 N0_0 N 0.5534514044 1.0025601866 0.6536736930 N -0.5066723000 2 C9_0 C 0.7470491086 1.1353948796 0.5571077037 C3 -0.4854364000 2 C1_0 C 0.6982981607 0.7566378293 0.4611745092 C4 -0.1639421000 3 C10_0 C 0.7943335121 1.0716609156 0.5055376520 C3 -0.1193350000 2 C2_0 C 0.3988934112 0.8703242775 0.6937079936 C3 0.4659746000 2 H0_0 H 0.6569255992 1.1117190185 0.6731090894 H 0.3325750000 0 C0_0 C 0.8300550074 1.3296906111 0.5676428795 C2 0.5043514000 1 H1_0 H 0.7437696808 0.6457494935 0.4781226205 H 0.0677642000 0 H2_0 H 0.8054247230 0.8528431498 0.4237833270 H 0.0677642000 0 H3_0 H 0.5535309741 0.6811176148 0.4448808476 H 0.0677642000 0 H8_0 H 0.9003166508 1.1714274861 0.4689600857 H 0.1201610000 0 C3_0 C 0.4072821208 0.8718139272 0.7555847484 C3 -0.3694294000 2 C7_0 C 0.2252995222 0.7285502402 0.6757252587 C3 -0.1393062000 2 N2_0 N 0.8948541860 1.4898371953 0.5776532638 N -0.4826460000 1 N1_0 N 0.5707497167 1.0174921317 0.7788051961 N 0.6580224000 2 C4_0 C 0.2547798131 0.7273370901 0.7964552793 C3 -0.0094750000 2 C6_0 C 0.0733549925 0.5920477699 0.7165134322 C3 -0.1201610000 2 H7_0 H 0.2076914915 0.7291591043 0.6290155009 H 0.1201610000 0 O0_0 O 0.7006062770 1.1616172686 0.7436836964 O1 -0.3770620000 2 O1_0 O 0.5814706462 1.0005599830 0.8328395320 O1 -0.3770620000 2 C5_0 C 0.0888144156 0.5876313979 0.7772552931 C3 -0.1201610000 2 H4_0 H 0.2735609579 0.7301212160 0.8430148668 H 0.1201610000 0 H6_0 H -0.0598938594 0.4876323645 0.7009111708 H 0.1201610000 0 H5_0 H -0.0302065182 0.4752363530 0.8085317016 H 0.1201610000 0 H5_1 H 0.5757543750 0.5440728960 0.6980703463 H 0.1201610000 0 C5_1 C 0.4592035427 0.4270197897 0.7288900161 C3 -0.1201610000 2 C4_1 C 0.2940275616 0.2887592784 0.7090832802 C3 -0.0094750000 2 C6_1 C 0.4729043797 0.4172941474 0.7897344463 C3 -0.1201610000 2 C3_1 C 0.1440058803 0.1367394562 0.7488253940 C3 -0.3694294000 2 H4_1 H 0.2749339524 0.2931084948 0.6624970810 H 0.1201610000 0 C7_1 C 0.3269002315 0.2694368041 0.8296426106 C3 -0.1393062000 2 H6_1 H 0.5984879349 0.5295407652 0.8061268990 H 0.1201610000 0 N1_1 N -0.0189948939 -0.0028833829 0.7238943609 N 0.6580224000 2 C2_1 C 0.1592866756 0.1219008085 0.8108939939 C3 0.4659746000 2 H7_1 H 0.3390096956 0.2715267352 0.8765038369 H 0.1201610000 0 O0_1 O -0.1599357371 -0.1404551280 0.7579028119 O1 -0.3770620000 2 O1_1 O -0.0198374387 0.0127653723 0.6693851551 O1 -0.3770620000 2 N0_1 N 0.0165718700 -0.0291917768 0.8498835517 N -0.5066723000 2 C8_1 C 0.0251590892 -0.0988254455 0.9068779465 C3 0.4517458000 2 H0_1 H -0.1047528926 -0.1118737246 0.8295357622 H 0.3325750000 0 S0_1 S 0.2386057647 -0.0495428327 0.9401117386 S2 -0.0456008000 3 C9_1 C -0.1390480249 -0.2389760157 0.9446896457 C3 -0.4854364000 2 C11_1 C 0.1108220392 -0.2124758147 1.0037960116 C3 0.0995224000 2 C0_1 C -0.3345166921 -0.3136302091 0.9301669211 C2 0.5043514000 1 C10_1 C -0.0873668664 -0.3018077358 0.9994833308 C3 -0.1193350000 2 C1_1 C 0.2182718422 -0.2386502853 1.0540731046 C4 -0.1639421000 3 N2_1 N -0.4980313491 -0.3782851195 0.9188118645 N -0.4826460000 1 H8_1 H -0.1966822807 -0.4102400724 1.0339662754 H 0.1201610000 0 H1_1 H 0.2879343263 -0.1073903282 1.0748685696 H 0.0677642000 0 H2_1 H 0.1131070622 -0.3569319464 1.0877895771 H 0.0677642000 0 H3_1 H 0.3340752884 -0.2779822336 1.0404781590 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_685 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 40.5517454494 _cell_length_b 3.8743661599 _cell_length_c 15.1014120945 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.0092771602 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8395241155 0.9169537142 -0.7622860434 S2 -0.0456008000 3 C8_0 C -0.8487919603 1.0507973152 -0.8694384702 C3 0.4517458000 2 C11_0 C -0.7984687556 1.0410716159 -0.7677136051 C3 0.0995224000 2 N0_0 N -0.8784339275 1.0222344056 -0.9153779671 N -0.5066723000 2 C9_0 C -0.8207617364 1.1946887181 -0.9071860213 C3 -0.4854364000 2 C1_0 C -0.7751040954 0.9894037733 -0.6905881230 C4 -0.1639421000 3 C10_0 C -0.7924182564 1.1832463156 -0.8484553505 C3 -0.1193350000 2 C2_0 C -0.9081434006 0.8851804749 -0.8927685840 C3 0.4659746000 2 H0_0 H -0.8791583851 1.1065931945 -0.9806326341 H 0.3325750000 0 C0_0 C -0.8214854175 1.3415827637 -0.9924592592 C2 0.5043514000 1 H1_0 H -0.7720546160 0.7141444801 -0.6750029892 H 0.0677642000 0 H2_0 H -0.7841560729 1.1162252447 -0.6310828323 H 0.0677642000 0 H3_0 H -0.7509004543 1.0946324240 -0.7061625551 H 0.0677642000 0 H8_0 H -0.7683319730 1.2801860746 -0.8658272019 H 0.1201610000 0 C3_0 C -0.9347776637 0.8634536686 -0.9576676752 C3 -0.3694294000 2 C7_0 C -0.9144373463 0.7593206750 -0.8071820377 C3 -0.1393062000 2 N2_0 N -0.8226965501 1.4696182212 -1.0628351712 N -0.4826460000 1 N1_0 N -0.9322209578 0.9847200151 -1.0469866542 N 0.6580224000 2 C4_0 C -0.9653560345 0.7234214513 -0.9355445192 C3 -0.0094750000 2 C6_0 C -0.9446206516 0.6173747810 -0.7873422241 C3 -0.1201610000 2 H7_0 H -0.8956870256 0.7773354941 -0.7541495911 H 0.1201610000 0 O0_0 O -0.9559472425 0.9422641737 -1.1007537601 O1 -0.3770620000 2 O1_0 O -0.9060528032 1.1357703617 -1.0695050153 O1 -0.3770620000 2 C5_0 C -0.9704818389 0.5984670519 -0.8515487459 C3 -0.1201610000 2 H4_0 H -0.9847950019 0.7207643952 -0.9868767850 H 0.1201610000 0 H6_0 H -0.9480223078 0.5234464955 -0.7202941025 H 0.1201610000 0 H5_0 H -0.9943043235 0.4887206629 -0.8361175465 H 0.1201610000 0 H4_1 H -0.7315250334 0.6810270435 -0.8888224064 H 0.1201610000 0 C4_1 C -0.7128896909 0.6949794560 -0.9387743259 C3 -0.0094750000 2 C3_1 C -0.6822895700 0.8412612973 -0.9133369709 C3 -0.3694294000 2 C5_1 C -0.7188898085 0.5785350613 -1.0241859254 C3 -0.1201610000 2 N1_1 N -0.6786446990 0.9546464812 -0.8231391303 N 0.6580224000 2 C2_1 C -0.6566525099 0.8762635228 -0.9758658249 C3 0.4659746000 2 C6_1 C -0.6939934964 0.6107117589 -1.0861787558 C3 -0.1201610000 2 H5_1 H -0.7426865664 0.4655111901 -1.0431352743 H 0.1201610000 0 O0_1 O -0.7012552628 0.8959464562 -0.7713598281 O1 -0.3770620000 2 O1_1 O -0.6527444004 1.1148288004 -0.7976673337 O1 -0.3770620000 2 N0_1 N -0.6270538831 1.0190366201 -0.9494468851 N -0.5066723000 2 C7_1 C -0.6638068486 0.7573706189 -1.0628894870 C3 -0.1393062000 2 H6_1 H -0.6982243964 0.5217929347 -1.1540665636 H 0.1201610000 0 C8_1 C -0.5978435822 1.0590774284 -0.9912437269 C3 0.4517458000 2 H0_1 H -0.6273226355 1.0979760932 -0.8837400639 H 0.3325750000 0 H7_1 H -0.6458028825 0.7857959977 -1.1141177967 H 0.1201610000 0 S0_1 S -0.5886515018 0.9349500780 -1.0974343536 S2 -0.0456008000 3 C9_1 C -0.5700815545 1.2085605353 -0.9482740377 C3 -0.4854364000 2 C11_1 C -0.5478594532 1.0707088818 -1.0846219494 C3 0.0995224000 2 C0_1 C -0.5710172886 1.3456143380 -0.8621428656 C2 0.5043514000 1 C10_1 C -0.5419532949 1.2099561490 -1.0023396623 C3 -0.1193350000 2 C1_1 C -0.5244947250 1.0333236091 -1.1579636991 C4 -0.1639421000 3 N2_1 N -0.5727122871 1.4630891059 -0.7909246180 N -0.4826460000 1 H8_1 H -0.5181015329 1.3118351952 -0.9801302162 H 0.1201610000 0 H1_1 H -0.5005428207 1.1452948257 -1.1376102928 H 0.0677642000 0 H2_1 H -0.5339203449 1.1661153747 -1.2179049838 H 0.0677642000 0 H3_1 H -0.5206671119 0.7617674527 -1.1757885584 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_686 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.2170373636 _cell_length_b 8.3600814336 _cell_length_c 14.0357322363 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.7828493600 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2000370659 0.8003119575 0.0582929364 S2 -0.0456008000 3 C8_0 C -0.1176408723 0.6246731464 0.0874677251 C3 0.4517458000 2 C11_0 C -0.3357920722 0.7007438834 0.0042193767 C3 0.0995224000 2 N0_0 N 0.0046778725 0.6075242507 0.1339877550 N -0.5066723000 2 C9_0 C -0.1948610611 0.4925784478 0.0562259587 C3 -0.4854364000 2 C1_0 C -0.4517584555 0.7924574773 -0.0381126056 C4 -0.1639421000 3 C10_0 C -0.3178902012 0.5386332688 0.0085248228 C3 -0.1193350000 2 C2_0 C 0.1012014825 0.7151675109 0.1613633839 C3 0.4659746000 2 H0_0 H 0.0359865818 0.4912997244 0.1485941070 H 0.3325750000 0 C0_0 C -0.1520948645 0.3339451822 0.0721203591 C2 0.5043514000 1 H1_0 H -0.4225007870 0.8979073323 -0.0778918895 H 0.0677642000 0 H2_0 H -0.5139935180 0.8345946843 0.0171905785 H 0.0677642000 0 H3_0 H -0.5115970016 0.7160365814 -0.0880778895 H 0.0677642000 0 H8_0 H -0.3891684147 0.4531924381 -0.0228958460 H 0.1201610000 0 C3_0 C 0.2283784736 0.6591968392 0.1982995132 C3 -0.3694294000 2 C7_0 C 0.0836441213 0.8823878852 0.1538564635 C3 -0.1393062000 2 N2_0 N -0.1134073569 0.2036699004 0.0871695596 N -0.4826460000 1 N1_0 N 0.2581953075 0.4931030835 0.2119597482 N 0.6580224000 2 C4_0 C 0.3303289797 0.7680508649 0.2236217559 C3 -0.0094750000 2 C6_0 C 0.1844730799 0.9872800388 0.1811577847 C3 -0.1201610000 2 H7_0 H -0.0101461750 0.9329763018 0.1265921738 H 0.1201610000 0 O0_0 O 0.1679708372 0.3902826513 0.1948763505 O1 -0.3770620000 2 O1_0 O 0.3718795756 0.4513870090 0.2405956850 O1 -0.3770620000 2 C5_0 C 0.3091345749 0.9307888155 0.2159605491 C3 -0.1201610000 2 H4_0 H 0.4254585460 0.7205119176 0.2502077728 H 0.1201610000 0 H6_0 H 0.1663393484 1.1155983530 0.1756914453 H 0.1201610000 0 H5_0 H 0.3882053965 1.0135389630 0.2379281064 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_687 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7759618156 _cell_length_b 12.3414109063 _cell_length_c 14.0556310749 _cell_angle_alpha 64.0337260427 _cell_angle_beta 93.2849242831 _cell_angle_gamma 89.4529199594 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5133216985 0.8836318181 0.3429445107 S2 -0.0456008000 3 C8_0 C 0.3384745717 0.8123107930 0.4111677525 C3 0.4517458000 2 C11_0 C 0.4642897404 1.0164173863 0.3516653088 C3 0.0995224000 2 N0_0 N 0.2945670670 0.6956817066 0.4375603134 N -0.5066723000 2 C9_0 C 0.2458129616 0.8903069757 0.4400218348 C3 -0.4854364000 2 C1_0 C 0.5768014075 1.1217212374 0.3045276548 C4 -0.1639421000 3 C10_0 C 0.3194492735 1.0060916831 0.4054864081 C3 -0.1193350000 2 C2_0 C 0.3404703106 0.6173368415 0.3973312623 C3 0.4659746000 2 H0_0 H 0.2115791613 0.6567637013 0.4976257379 H 0.3325750000 0 C0_0 C 0.0948630109 0.8563565269 0.4953224377 C2 0.5043514000 1 H1_0 H 0.5819085718 1.1536482463 0.2185413422 H 0.0677642000 0 H2_0 H 0.7100121430 1.0993330916 0.3397215534 H 0.0677642000 0 H3_0 H 0.5268493461 1.1956485269 0.3197685396 H 0.0677642000 0 H8_0 H 0.2633643318 1.0783346375 0.4198754199 H 0.1201610000 0 C3_0 C 0.2854927107 0.4954574131 0.4446103311 C3 -0.3694294000 2 C7_0 C 0.4398210517 0.6508497603 0.3082973951 C3 -0.1393062000 2 N2_0 N -0.0298041520 0.8258300136 0.5419161500 N -0.4826460000 1 N1_0 N 0.1944071420 0.4473237694 0.5394015376 N 0.6580224000 2 C4_0 C 0.3222930521 0.4156660586 0.4007325765 C3 -0.0094750000 2 C6_0 C 0.4781354151 0.5701955777 0.2678229237 C3 -0.1201610000 2 H7_0 H 0.4835033420 0.7424363712 0.2680196835 H 0.1201610000 0 O0_0 O 0.1702910520 0.3371491942 0.5835899747 O1 -0.3770620000 2 O1_0 O 0.1418799122 0.5169952910 0.5772757604 O1 -0.3770620000 2 C5_0 C 0.4179456814 0.4524443413 0.3128437564 C3 -0.1201610000 2 H4_0 H 0.2716322724 0.3256437950 0.4375908780 H 0.1201610000 0 H6_0 H 0.5519980414 0.6006968208 0.1977648777 H 0.1201610000 0 H5_0 H 0.4446423763 0.3911699516 0.2781321487 H 0.1201610000 0 O0_1 O 0.6607200195 1.0423985812 0.1124001536 O1 -0.3770620000 2 N1_1 N 0.6811008268 0.9877852356 0.0572128888 N 0.6580224000 2 O1_1 O 0.6233169672 0.8832770228 0.0832237474 O1 -0.3770620000 2 C3_1 C 0.7732323286 1.0433283628 -0.0367195004 C3 -0.3694294000 2 C2_1 C 0.8217410670 0.9803031901 -0.0964046517 C3 0.4659746000 2 C4_1 C 0.8192998311 1.1631693825 -0.0664418393 C3 -0.0094750000 2 N0_1 N 0.7702951650 0.8651425260 -0.0694355376 N -0.5066723000 2 C7_1 C 0.9233245754 1.0424991210 -0.1827549753 C3 -0.1393062000 2 C5_1 C 0.9187521467 1.2207693984 -0.1515030990 C3 -0.1201610000 2 H4_1 H 0.7732189435 1.2085608618 -0.0210672285 H 0.1201610000 0 C8_1 C 0.8244345330 0.7803239306 -0.1006724303 C3 0.4517458000 2 H0_1 H 0.6865070798 0.8380184676 -0.0092963828 H 0.3325750000 0 C6_1 C 0.9720366646 1.1592312835 -0.2090420483 C3 -0.1201610000 2 H7_1 H 0.9608672064 0.9988884773 -0.2312969140 H 0.1201610000 0 H5_1 H 0.9535086475 1.3138620589 -0.1750473559 H 0.1201610000 0 S0_1 S 1.0131365785 0.7795443954 -0.1596379604 S2 -0.0456008000 3 C9_1 C 0.7384489244 0.6732414234 -0.0784856879 C3 -0.4854364000 2 H6_1 H 1.0497325776 1.2049693400 -0.2765167546 H 0.1201610000 0 C11_1 C 0.9795589918 0.6379063951 -0.1542047696 C3 0.0995224000 2 C0_1 C 0.5779378569 0.6521705884 -0.0330849707 C2 0.5043514000 1 C10_1 C 0.8293613447 0.5928824549 -0.1085200431 C3 -0.1193350000 2 C1_1 C 1.1072857236 0.5836227933 -0.1978398689 C4 -0.1639421000 3 N2_1 N 0.4433823317 0.6388274929 0.0033212538 N -0.4826460000 1 H8_1 H 0.7819269509 0.5051212207 -0.0955092132 H 0.1201610000 0 H1_1 H 1.0711477644 0.4919088246 -0.1820566477 H 0.0677642000 0 H2_1 H 1.1109136857 0.6358928880 -0.2841910164 H 0.0677642000 0 H3_1 H 1.2379555088 0.5784197002 -0.1613004505 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_688 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.6891833663 _cell_length_b 3.8600727906 _cell_length_c 15.1976091440 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.1405614604 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2034511551 0.5500377634 -0.9337087674 S2 -0.0456008000 3 C8_0 C -0.1984806917 0.4289935653 -1.0439942654 C3 0.4517458000 2 C11_0 C -0.2236970345 0.4006723307 -0.9267160392 C3 0.0995224000 2 N0_0 N -0.1838443522 0.4832917143 -1.0997253576 N -0.5066723000 2 C9_0 C -0.2121256637 0.2699846160 -1.0734068654 C3 -0.4854364000 2 C1_0 C -0.2356155445 0.4389631188 -0.8425326646 C4 -0.1639421000 3 C10_0 C -0.2262971975 0.2566853676 -1.0056814516 C3 -0.1193350000 2 C2_0 C -0.1692024853 0.6318250537 -1.0861702036 C3 0.4659746000 2 H0_0 H -0.1835510394 0.4150917957 -1.1660418464 H 0.3325750000 0 C0_0 C -0.2115136379 0.1415203974 -1.1604953314 C2 0.5043514000 1 H1_0 H -0.2475201186 0.3202896657 -0.8504036994 H 0.0677642000 0 H2_0 H -0.2378261609 0.7126469310 -0.8248323540 H 0.0677642000 0 H3_0 H -0.2308856717 0.3138180945 -0.7865722039 H 0.0677642000 0 H8_0 H -0.2378889341 0.1357328611 -1.0156560803 H 0.1201610000 0 C3_0 C -0.1563031299 0.6882857003 -1.1603021066 C3 -0.3694294000 2 C7_0 C -0.1658794097 0.7346854478 -1.0014927764 C3 -0.1393062000 2 N2_0 N -0.2106729836 0.0344879492 -1.2332273803 N -0.4826460000 1 N1_0 N -0.1577385555 0.5841387191 -1.2494074127 N 0.6580224000 2 C4_0 C -0.1413143962 0.8462398337 -1.1479687710 C3 -0.0094750000 2 C6_0 C -0.1510426756 0.8905903886 -0.9910009799 C3 -0.1201610000 2 H7_0 H -0.1748430695 0.6853789389 -0.9421266607 H 0.1201610000 0 O0_0 O -0.1461827410 0.6504186153 -1.3109590876 O1 -0.3770620000 2 O1_0 O -0.1705744868 0.4232447290 -1.2642221637 O1 -0.3770620000 2 C5_0 C -0.1386465521 0.9501177209 -1.0644420632 C3 -0.1201610000 2 H4_0 H -0.1319250136 0.8811506544 -1.2062343751 H 0.1201610000 0 H6_0 H -0.1490993718 0.9661663140 -0.9243218678 H 0.1201610000 0 H5_0 H -0.1270423593 1.0757038419 -1.0562997501 H 0.1201610000 0 H4_1 H -0.1170919815 0.5435710798 -0.9614113695 H 0.1201610000 0 C4_1 C -0.1074719207 0.6641780096 -0.9298187944 C3 -0.0094750000 2 C3_1 C -0.0924533628 0.7513513519 -0.9835313222 C3 -0.3694294000 2 C5_1 C -0.1098493627 0.7298690387 -0.8395116853 C3 -0.1201610000 2 N1_1 N -0.0910211164 0.6710697075 -1.0766671964 N 0.6580224000 2 C2_1 C -0.0792387488 0.9072049219 -0.9455339372 C3 0.4659746000 2 C6_1 C -0.0971562285 0.8896011028 -0.8016336840 C3 -0.1201610000 2 H5_1 H -0.1215303953 0.6573221774 -0.7992857508 H 0.1201610000 0 O0_1 O -0.0785078978 0.7772563575 -1.1292820794 O1 -0.3770620000 2 O1_1 O -0.1022094947 0.4993580925 -1.1038223874 O1 -0.3770620000 2 N0_1 N -0.0643637769 0.9862347116 -0.9972682413 N -0.5066723000 2 C7_1 C -0.0822605930 0.9759252301 -0.8532208856 C3 -0.1393062000 2 H6_1 H -0.0988304557 0.9486479805 -0.7308087474 H 0.1201610000 0 C8_1 C -0.0493386001 1.0554034608 -0.9707326538 C3 0.4517458000 2 H0_1 H -0.0646692746 0.9532384955 -1.0644549933 H 0.3325750000 0 H7_1 H -0.0729714773 1.1098912755 -0.8217496269 H 0.1201610000 0 S0_1 S -0.0438806084 0.9439660790 -0.8688143075 S2 -0.0456008000 3 C9_1 C -0.0357310195 1.1963385317 -1.0266064330 C3 -0.4854364000 2 C11_1 C -0.0235730467 1.0806944719 -0.8999703215 C3 0.0995224000 2 C0_1 C -0.0364104925 1.3209289728 -1.1130765434 C2 0.5043514000 1 C10_1 C -0.0211717354 1.2062795410 -0.9851666344 C3 -0.1193350000 2 C1_1 C -0.0115516221 1.0654086338 -0.8355901676 C4 -0.1639421000 3 N2_1 N -0.0368102402 1.4316819170 -1.1844971326 N -0.4826460000 1 H8_1 H -0.0094051934 1.3089161310 -1.0179409926 H 0.1201610000 0 H1_1 H 0.0002986202 1.1796658736 -0.8657133639 H 0.0677642000 0 H2_1 H -0.0163203797 1.2079287740 -0.7744147601 H 0.0677642000 0 H3_1 H -0.0092356328 0.7982089614 -0.8159079923 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_689 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.6361781255 _cell_length_b 3.8521651334 _cell_length_c 15.1275780475 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.7183786195 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6626590545 0.2930680795 -0.8047845463 S2 -0.0456008000 3 C8_0 C -0.6525260169 0.4456057940 -0.9092120155 C3 0.4517458000 2 C11_0 C -0.7046483716 0.3226451334 -0.8222826010 C3 0.0995224000 2 N0_0 N -0.6215529137 0.5095984610 -0.9434368367 N -0.5066723000 2 C9_0 C -0.6812155563 0.5137975405 -0.9563298400 C3 -0.4854364000 2 C1_0 C -0.7286630280 0.2264795326 -0.7504720283 C4 -0.1639421000 3 C10_0 C -0.7104931990 0.4432279272 -0.9055788814 C3 -0.1193350000 2 C2_0 C -0.5911839727 0.4989725207 -0.9057543270 C3 0.4659746000 2 H0_0 H -0.6200007185 0.6077843352 -1.0072741701 H 0.3325750000 0 C0_0 C -0.6808048907 0.6479718474 -1.0429130162 C2 0.5043514000 1 H1_0 H -0.7217094014 0.3426203242 -0.6872916420 H 0.0677642000 0 H2_0 H -0.7297284361 -0.0556885681 -0.7404591019 H 0.0677642000 0 H3_0 H -0.7533380951 0.3187342573 -0.7669390418 H 0.0677642000 0 H8_0 H -0.7350432142 0.4877721118 -0.9304768282 H 0.1201610000 0 C3_0 C -0.5627539762 0.6303377490 -0.9530022592 C3 -0.3694294000 2 C7_0 C -0.5859697307 0.3664397220 -0.8201092858 C3 -0.1393062000 2 N2_0 N -0.6806184762 0.7605857226 -1.1148781879 N -0.4826460000 1 N1_0 N -0.5645778966 0.7833644861 -1.0393071970 N 0.6580224000 2 C4_0 C -0.5315352339 0.6226036375 -0.9149817212 C3 -0.0094750000 2 C6_0 C -0.5549888551 0.3616763297 -0.7838682482 C3 -0.1201610000 2 H7_0 H -0.6064434345 0.2636505638 -0.7808094317 H 0.1201610000 0 O0_0 O -0.5917970709 0.7856153804 -1.0784501348 O1 -0.3770620000 2 O1_0 O -0.5393108157 0.9138339355 -1.0741135813 O1 -0.3770620000 2 C5_0 C -0.5274597031 0.4879332963 -0.8314332970 C3 -0.1201610000 2 H4_0 H -0.5108335682 0.7289285079 -0.9527379477 H 0.1201610000 0 H6_0 H -0.5524211546 0.2613460941 -0.7170695964 H 0.1201610000 0 H5_0 H -0.5030425281 0.4786167938 -0.8034730032 H 0.1201610000 0 H8_1 H -0.7712032217 0.0396053833 -0.8963573500 H 0.1201610000 0 C10_1 C -0.7950067784 -0.0605313874 -0.9155200285 C3 -0.1193350000 2 C9_1 C -0.8234220999 -0.0571267093 -0.8583437358 C3 -0.4854364000 2 C11_1 C -0.8006653337 -0.1991642910 -0.9970471185 C3 0.0995224000 2 C0_1 C -0.8245594073 0.0830267127 -0.7724004553 C2 0.5043514000 1 C8_1 C -0.8511010983 -0.2025176907 -0.8982435393 C3 0.4517458000 2 S0_1 S -0.8414436612 -0.3292612966 -1.0052641865 S2 -0.0456008000 3 C1_1 C -0.7770674298 -0.2405646848 -1.0731436236 C4 -0.1639421000 3 N2_1 N -0.8260606122 0.2050228484 -0.7014327422 N -0.4826460000 1 N0_1 N -0.8806451667 -0.2411086200 -0.8537563576 N -0.5066723000 2 H1_1 H -0.7732552397 -0.5145711731 -1.0905305514 H 0.0677642000 0 H2_1 H -0.7531915435 -0.1277570192 -1.0564258270 H 0.0677642000 0 H3_1 H -0.7861886002 -0.1099962343 -1.1323196366 H 0.0677642000 0 C2_1 C -0.9100356441 -0.3803440940 -0.8787409205 C3 0.4659746000 2 H0_1 H -0.8813730907 -0.1705240028 -0.7875322009 H 0.3325750000 0 C3_1 C -0.9361933146 -0.4278960098 -0.8145151688 C3 -0.3694294000 2 C7_1 C -0.9163981853 -0.4832721901 -0.9663378364 C3 -0.1393062000 2 N1_1 N -0.9337172126 -0.3208663700 -0.7240760671 N 0.6580224000 2 C4_1 C -0.9661694050 -0.5792904064 -0.8385830809 C3 -0.0094750000 2 C6_1 C -0.9461620862 -0.6309764355 -0.9885635079 C3 -0.1201610000 2 H7_1 H -0.8982119703 -0.4395415567 -1.0189763981 H 0.1201610000 0 O0_1 O -0.9571154041 -0.3804391574 -0.6713092900 O1 -0.3770620000 2 O1_1 O -0.9080729579 -0.1641181403 -0.6994010726 O1 -0.3770620000 2 C5_1 C -0.9712480810 -0.6822433531 -0.9245053305 C3 -0.1201610000 2 H4_1 H -0.9852760624 -0.6111913008 -0.7878367640 H 0.1201610000 0 H6_1 H -0.9498899228 -0.7051253886 -1.0570958199 H 0.1201610000 0 H5_1 H -0.9946913078 -0.7974360677 -0.9416150333 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_690 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9694350137 _cell_length_b 11.6360563523 _cell_length_c 13.0362278664 _cell_angle_alpha 91.1490589567 _cell_angle_beta 91.1402951192 _cell_angle_gamma 89.9619049103 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2438896413 0.8758128680 0.0649632577 S2 -0.0456008000 3 C8_0 C 0.1090649556 0.9020149254 0.1645503207 C3 0.4517458000 2 C11_0 C 0.2449381106 0.7283715968 0.0836961210 C3 0.0995224000 2 N0_0 N 0.0516166597 1.0069309307 0.1978607934 N -0.5066723000 2 C9_0 C 0.0663656016 0.7983188400 0.2107732187 C3 -0.4854364000 2 C1_0 C 0.3487332804 0.6523386640 0.0166693198 C4 -0.1639421000 3 C10_0 C 0.1439265314 0.7007037102 0.1631973482 C3 -0.1193350000 2 C2_0 C 0.0684865020 1.1152382368 0.1601361847 C3 0.4659746000 2 H0_0 H -0.0186577387 1.0079843144 0.2639257263 H 0.3325750000 0 C0_0 C -0.0368755566 0.7950894891 0.2970623074 C2 0.5043514000 1 H1_0 H 0.3233699671 0.5618355152 0.0323585250 H 0.0677642000 0 H2_0 H 0.4837272835 0.6673305864 0.0299443381 H 0.0677642000 0 H3_0 H 0.3212472947 0.6657833401 -0.0651621946 H 0.0677642000 0 H8_0 H 0.1232961117 0.6132798918 0.1880327502 H 0.1201610000 0 C3_0 C -0.0096885854 1.2113665160 0.2110344818 C3 -0.3694294000 2 C7_0 C 0.1582006029 1.1392776586 0.0704934274 C3 -0.1393062000 2 N2_0 N -0.1202503625 0.7961951904 0.3700941756 N -0.4826460000 1 N1_0 N -0.1082556675 1.1995675707 0.3009499891 N 0.6580224000 2 C4_0 C 0.0038335514 1.3230556461 0.1726084277 C3 -0.0094750000 2 C6_0 C 0.1690982652 1.2496626390 0.0338033224 C3 -0.1201610000 2 H7_0 H 0.2175490645 1.0705606862 0.0266382526 H 0.1201610000 0 O0_0 O -0.1812509266 1.2855804984 0.3376907626 O1 -0.3770620000 2 O1_0 O -0.1200685378 1.1020551436 0.3419946457 O1 -0.3770620000 2 C5_0 C 0.0925470915 1.3427588468 0.0848210808 C3 -0.1201610000 2 H4_0 H -0.0603367239 1.3926271345 0.2127350628 H 0.1201610000 0 H6_0 H 0.2349057705 1.2633968748 -0.0373218836 H 0.1201610000 0 H5_0 H 0.0993290266 1.4288097352 0.0539163458 H 0.1201610000 0 O1_1 O 0.3622625779 0.9265179993 -0.1543941370 O1 -0.3770620000 2 N1_1 N 0.3998540984 1.0158932053 -0.1999695088 N 0.6580224000 2 O0_1 O 0.3450371454 1.1132716073 -0.1705961894 O1 -0.3770620000 2 C3_1 C 0.5076409577 1.0082275768 -0.2862202018 C3 -0.3694294000 2 C2_1 C 0.5617633704 1.1070349315 -0.3409166426 C3 0.4659746000 2 C4_1 C 0.5626391685 0.8972527942 -0.3141716186 C3 -0.0094750000 2 N0_1 N 0.5101034924 1.2148258533 -0.3114327288 N -0.5066723000 2 C7_1 C 0.6694856228 1.0862121658 -0.4241580554 C3 -0.1393062000 2 C5_1 C 0.6706901226 0.8810996364 -0.3944320473 C3 -0.1201610000 2 H4_1 H 0.5174012464 0.8259096709 -0.2697732535 H 0.1201610000 0 C8_1 C 0.5562869911 1.3214598788 -0.3431317439 C3 0.4517458000 2 H0_1 H 0.4243360767 1.2115308887 -0.2530082148 H 0.3325750000 0 C6_1 C 0.7234753737 0.9766283122 -0.4495952912 C3 -0.1201610000 2 H7_1 H 0.7097170833 1.1561243594 -0.4719297451 H 0.1201610000 0 H5_1 H 0.7143556833 0.7955634913 -0.4156097951 H 0.1201610000 0 S0_1 S 0.7103169896 1.3512085504 -0.4297019222 S2 -0.0456008000 3 C9_1 C 0.4876155730 1.4247551797 -0.3048428266 C3 -0.4854364000 2 H6_1 H 0.8059776033 0.9643168796 -0.5144544628 H 0.1201610000 0 C11_1 C 0.6862907943 1.4985803749 -0.4155187679 C3 0.0995224000 2 C0_1 C 0.3592358219 1.4280612191 -0.2320698114 C2 0.5043514000 1 C10_1 C 0.5630597840 1.5244576380 -0.3470455343 C3 -0.1193350000 2 C1_1 C 0.7945211329 1.5750662113 -0.4770176411 C4 -0.1639421000 3 N2_1 N 0.2534345082 1.4299373514 -0.1708158480 N -0.4826460000 1 H8_1 H 0.5219888279 1.6113640039 -0.3280320677 H 0.1201610000 0 H1_1 H 0.8436019510 1.5293144436 -0.5444903939 H 0.0677642000 0 H2_1 H 0.9028992183 1.6081320738 -0.4318247400 H 0.0677642000 0 H3_1 H 0.7237932550 1.6488100397 -0.5058770115 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_691 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8413673141 _cell_length_b 14.7905272708 _cell_length_c 20.7416411813 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3794545188 1.0897767168 0.8420455059 S2 -0.0456008000 3 C8_0 C 0.5267988803 1.1983319223 0.8275554323 C3 0.4517458000 2 C11_0 C 0.4974871998 1.0945726990 0.9227813795 C3 0.0995224000 2 N0_0 N 0.4797649403 1.2456339170 0.7710452906 N -0.5066723000 2 C9_0 C 0.6651554077 1.2362886504 0.8837329537 C3 -0.4854364000 2 C1_0 C 0.4359641305 1.0159346044 0.9661733101 C4 -0.1639421000 3 C10_0 C 0.6451119261 1.1762902489 0.9376287195 C3 -0.1193350000 2 C2_0 C 0.4586468139 1.2131134356 0.7091983444 C3 0.4659746000 2 H0_0 H 0.4219770931 1.3137363406 0.7741072683 H 0.3325750000 0 C0_0 C 0.8185697354 1.3228701456 0.8843869258 C2 0.5043514000 1 H1_0 H 0.5693145705 0.9549947661 0.9486272691 H 0.0677642000 0 H2_0 H 0.1574109591 0.9999700749 0.9691180849 H 0.0677642000 0 H3_0 H 0.5274215544 1.0320632731 1.0148915588 H 0.0677642000 0 H8_0 H 0.7436828475 1.1928151586 0.9853574502 H 0.1201610000 0 C3_0 C 0.3205977394 1.2679314080 0.6584111161 C3 -0.3694294000 2 C7_0 C 0.5738829506 1.1253664919 0.6925661949 C3 -0.1393062000 2 N2_0 N 0.9538782037 1.3938201347 0.8835788088 N -0.4826460000 1 N1_0 N 0.1822780098 1.3565134981 0.6699470619 N 0.6580224000 2 C4_0 C 0.3069150393 1.2353095230 0.5948079182 C3 -0.0094750000 2 C6_0 C 0.5585342839 1.0944456318 0.6296924430 C3 -0.1201610000 2 H7_0 H 0.6854644052 1.0819626658 0.7296305855 H 0.1201610000 0 O0_0 O 0.2318210767 1.3939826914 0.7239001748 O1 -0.3770620000 2 O1_0 O 0.0120009825 1.3945113689 0.6262520293 O1 -0.3770620000 2 C5_0 C 0.4254583958 1.1496896440 0.5802513942 C3 -0.1201610000 2 H4_0 H 0.1997016806 1.2795694125 0.5579592448 H 0.1201610000 0 H6_0 H 0.6567263709 1.0269041302 0.6191284816 H 0.1201610000 0 H5_0 H 0.4154853284 1.1253207637 0.5307625679 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_692 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3426749156 _cell_length_b 11.9917470245 _cell_length_c 12.4799981653 _cell_angle_alpha 93.7810499813 _cell_angle_beta 108.6968014082 _cell_angle_gamma 87.1058357034 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3751871449 -0.0002156283 0.8008106264 S2 -0.0456008000 3 C8_0 C 0.3181895372 -0.1331799191 0.7442075814 C3 0.4517458000 2 C11_0 C 0.4539975106 0.0291331667 0.6933404630 C3 0.0995224000 2 N0_0 N 0.2476965920 -0.2120678617 0.7881955367 N -0.5066723000 2 C9_0 C 0.3597815293 -0.1533666795 0.6439197182 C3 -0.4854364000 2 C1_0 C 0.5252299712 0.1409424766 0.6933790299 C4 -0.1639421000 3 C10_0 C 0.4374431568 -0.0604514393 0.6171295867 C3 -0.1193350000 2 C2_0 C 0.1993808711 -0.2099296554 0.8834606319 C3 0.4659746000 2 H0_0 H 0.2289701760 -0.2900247877 0.7454364099 H 0.3325750000 0 C0_0 C 0.3313095351 -0.2550310005 0.5781979690 C2 0.5043514000 1 H1_0 H 0.4525417615 0.1847591331 0.6173681640 H 0.0677642000 0 H2_0 H 0.6578976696 0.1320134259 0.6952985545 H 0.0677642000 0 H3_0 H 0.5212283878 0.1940652206 0.7675314293 H 0.0677642000 0 H8_0 H 0.4790194044 -0.0627571596 0.5430131727 H 0.1201610000 0 C3_0 C 0.1440924751 -0.3102241975 0.9157432887 C3 -0.3694294000 2 C7_0 C 0.2000450784 -0.1125881416 0.9536518374 C3 -0.1393062000 2 N2_0 N 0.3100879451 -0.3394314787 0.5234063192 N -0.4826460000 1 N1_0 N 0.1359571107 -0.4145367121 0.8514985413 N 0.6580224000 2 C4_0 C 0.0942174378 -0.3104420333 1.0132230631 C3 -0.0094750000 2 C6_0 C 0.1489054076 -0.1144056717 1.0485334712 C3 -0.1201610000 2 H7_0 H 0.2372434960 -0.0332658259 0.9328983340 H 0.1201610000 0 O0_0 O 0.1017779921 -0.5007124761 0.8892697843 O1 -0.3770620000 2 O1_0 O 0.1634496449 -0.4174657733 0.7569538607 O1 -0.3770620000 2 C5_0 C 0.0958977127 -0.2132733610 1.0792107725 C3 -0.1201610000 2 H4_0 H 0.0529495564 -0.3884949993 1.0338765622 H 0.1201610000 0 H6_0 H 0.1495296370 -0.0371235594 1.0995290899 H 0.1201610000 0 H5_0 H 0.0556523988 -0.2125270528 1.1539118671 H 0.1201610000 0 O1_1 O 0.7437263363 -0.1552263757 0.8765204784 O1 -0.3770620000 2 N1_1 N 0.6804167933 -0.2363121451 0.9078401472 N 0.6580224000 2 O0_1 O 0.6330310176 -0.2265418949 0.9931924732 O1 -0.3770620000 2 C3_1 C 0.6634585791 -0.3412892022 0.8430961552 C3 -0.3694294000 2 C2_1 C 0.7092701026 -0.3576845980 0.7414765780 C3 0.4659746000 2 C4_1 C 0.5966025479 -0.4287601256 0.8834991312 C3 -0.0094750000 2 N0_1 N 0.7714827001 -0.2709461723 0.7019995216 N -0.5066723000 2 C7_1 C 0.6852179646 -0.4650090449 0.6861866274 C3 -0.1393062000 2 C5_1 C 0.5737207505 -0.5324121709 0.8266126792 C3 -0.1201610000 2 H4_1 H 0.5651872118 -0.4113362139 0.9611253917 H 0.1201610000 0 C8_1 C 0.8136221875 -0.2606225565 0.6056631971 C3 0.4517458000 2 H0_1 H 0.7802326557 -0.1999155184 0.7556918189 H 0.3325750000 0 C6_1 C 0.6192543497 -0.5497189038 0.7276536338 C3 -0.1201610000 2 H7_1 H 0.7165428960 -0.4836492505 0.6086633692 H 0.1201610000 0 H5_1 H 0.5219572311 -0.5997616190 0.8586481075 H 0.1201610000 0 S0_1 S 0.8095399617 -0.3623866198 0.4999331033 S2 -0.0456008000 3 C9_1 C 0.8693043697 -0.1599683149 0.5800114531 C3 -0.4854364000 2 H6_1 H 0.6032741267 -0.6306239965 0.6810434291 H 0.1201610000 0 C11_1 C 0.8792947266 -0.2720210531 0.4217816434 C3 0.0995224000 2 C0_1 C 0.8895431317 -0.0614672602 0.6501000853 C2 0.5043514000 1 C10_1 C 0.9058032019 -0.1683931972 0.4755530160 C3 -0.1193350000 2 C1_1 C 0.9026263610 -0.3097058117 0.3116768594 C4 -0.1639421000 3 N2_1 N 0.9101119270 0.0215251415 0.7072832657 N -0.4826460000 1 H8_1 H 0.9491326632 -0.0992464181 0.4409619283 H 0.1201610000 0 H1_1 H 0.7931536404 -0.3537629720 0.2544931445 H 0.0677642000 0 H2_1 H 1.0127126761 -0.3673859404 0.3230552411 H 0.0677642000 0 H3_1 H 0.9224506435 -0.2361097741 0.2702516806 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_693 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9097014676 _cell_length_b 7.2645375293 _cell_length_c 83.4784124621 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.6855728756 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2181765689 0.9913634827 -0.0805634987 S2 -0.0456008000 3 C8_0 C -0.0826876934 1.2075372003 -0.0752981892 C3 0.4517458000 2 C11_0 C -0.0546730103 1.0175600453 -0.1005139548 C3 0.0995224000 2 N0_0 N -0.1339887772 1.2904073337 -0.0605279635 N -0.5066723000 2 C9_0 C 0.0919262763 1.2949959461 -0.0886538487 C3 -0.4854364000 2 C1_0 C -0.0917077839 0.8684135028 -0.1124890336 C4 -0.1639421000 3 C10_0 C 0.1016359719 1.1851118406 -0.1028547373 C3 -0.1193350000 2 C2_0 C -0.2980277721 1.2328968239 -0.0461858263 C3 0.4659746000 2 H0_0 H -0.0377237634 1.4227682257 -0.0595877925 H 0.3325750000 0 C0_0 C 0.2482546010 1.4687303873 -0.0878353421 C2 0.5043514000 1 H1_0 H 0.0276828982 0.9112665440 -0.1243222688 H 0.0677642000 0 H2_0 H -0.3625770643 0.8356187095 -0.1136274621 H 0.0677642000 0 H3_0 H 0.0311469345 0.7406821555 -0.1089447460 H 0.0677642000 0 H8_0 H 0.2222467134 1.2310885254 -0.1144162407 H 0.1201610000 0 C3_0 C -0.3146306790 1.3520332774 -0.0324073542 C3 -0.3694294000 2 C7_0 C -0.4562178057 1.0585549212 -0.0440083908 C3 -0.1393062000 2 N2_0 N 0.3847204795 1.6116607263 -0.0870607200 N -0.4826460000 1 N1_0 N -0.1536452386 1.5297145121 -0.0326702520 N 0.6580224000 2 C4_0 C -0.4850061620 1.2957827756 -0.0176675908 C3 -0.0094750000 2 C6_0 C -0.6241771670 1.0061825750 -0.0293891037 C3 -0.1201610000 2 H7_0 H -0.4482907742 0.9612689487 -0.0539277887 H 0.1201610000 0 O0_0 O 0.0026347523 1.5888333016 -0.0456706859 O1 -0.3770620000 2 O1_0 O -0.1656726370 1.6226611057 -0.0200725889 O1 -0.3770620000 2 C5_0 C -0.6410016589 1.1255468295 -0.0161018955 C3 -0.1201610000 2 H4_0 H -0.4911444144 1.3890829817 -0.0074960338 H 0.1201610000 0 H6_0 H -0.7461047499 0.8712110627 -0.0283588961 H 0.1201610000 0 H5_0 H -0.7730010976 1.0856674222 -0.0045838832 H 0.1201610000 0 H8_1 H -0.4470392309 1.1189085168 -0.1342336402 H 0.1201610000 0 C10_1 C -0.3338435328 1.1650828198 -0.1459256404 C3 -0.1193350000 2 C9_1 C -0.3336042261 1.0556919587 -0.1601136119 C3 -0.4854364000 2 C11_1 C -0.1784785260 1.3326567167 -0.1484396234 C3 0.0995224000 2 C0_1 C -0.4905881392 0.8819707519 -0.1608113531 C2 0.5043514000 1 C8_1 C -0.1684481977 1.1437706971 -0.1736685508 C3 0.4517458000 2 S0_1 S -0.0276371723 1.3595093819 -0.1685624632 S2 -0.0456008000 3 C1_1 C -0.1346439415 1.4811876270 -0.1364888598 C4 -0.1639421000 3 N2_1 N -0.6266673047 0.7388874343 -0.1615486545 N -0.4826460000 1 N0_1 N -0.1332037740 1.0620900800 -0.1885260322 N -0.5066723000 2 H1_1 H -0.2488260638 1.4376934477 -0.1245790063 H 0.0677642000 0 H2_1 H -0.2588627703 1.6092801435 -0.1398414893 H 0.0677642000 0 H3_1 H 0.1374125278 1.5135335639 -0.1356353042 H 0.0677642000 0 C2_1 C 0.0151077678 1.1202045007 -0.2031700720 C3 0.4659746000 2 H0_1 H -0.2365009555 0.9310644610 -0.1893399577 H 0.3325750000 0 C3_1 C 0.0092386538 1.0029958228 -0.2169979026 C3 -0.3694294000 2 C7_1 C 0.1782608021 1.2928843311 -0.2056169792 C3 -0.1393062000 2 N1_1 N -0.1485817284 0.8244924407 -0.2162824803 N 0.6580224000 2 C4_1 C 0.1539938575 1.0617116000 -0.2321872067 C3 -0.0094750000 2 C6_1 C 0.3233579441 1.3469294710 -0.2206369267 C3 -0.1201610000 2 H7_1 H 0.1923091014 1.3873415215 -0.1955966888 H 0.1201610000 0 O0_1 O -0.2970070986 0.7666909820 -0.2030598357 O1 -0.3770620000 2 O1_1 O -0.1396982337 0.7289873874 -0.2287374062 O1 -0.3770620000 2 C5_1 C 0.3106237544 1.2316346963 -0.2340859140 C3 -0.1201610000 2 H4_1 H 0.1350637528 0.9699687137 -0.2423583787 H 0.1201610000 0 H6_1 H 0.4499347333 1.4805738567 -0.2218796306 H 0.1201610000 0 H5_1 H 0.4197277389 1.2745645453 -0.2459613177 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_694 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8733089284 _cell_length_b 7.3768301260 _cell_length_c 41.1580284021 _cell_angle_alpha 87.6386905276 _cell_angle_beta 90.2767414577 _cell_angle_gamma 88.6224290846 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5152167229 0.3277776897 0.9112995607 S2 -0.0456008000 3 C8_0 C 0.6569029317 0.5432904941 0.9008681430 C3 0.4517458000 2 C11_0 C 0.6177924587 0.3489257893 0.9520473981 C3 0.0995224000 2 N0_0 N 0.6149028974 0.6287686148 0.8706647459 N -0.5066723000 2 C9_0 C 0.7827907189 0.6270189739 0.9281977886 C3 -0.4854364000 2 C1_0 C 0.5640786649 0.1962943636 0.9762340205 C4 -0.1639421000 3 C10_0 C 0.7538474814 0.5149821195 0.9571770356 C3 -0.1193350000 2 C2_0 C 0.6002520076 0.5504861479 0.8409328820 C3 0.4659746000 2 H0_0 H 0.5455860133 0.7649450611 0.8694356638 H 0.3325750000 0 C0_0 C 0.9350097361 0.7988009733 0.9267323379 C2 0.5043514000 1 H1_0 H 0.2913416508 0.1596630328 0.9776570642 H 0.0677642000 0 H2_0 H 0.6498101694 0.2344588412 1.0004220279 H 0.0677642000 0 H3_0 H 0.7091654611 0.0739111164 0.9694912387 H 0.0677642000 0 H8_0 H 0.8369211388 0.5570622527 0.9809088949 H 0.1201610000 0 C3_0 C 0.4532219885 0.6468046237 0.8131415349 C3 -0.3694294000 2 C7_0 C 0.7325282694 0.3732568601 0.8363657169 C3 -0.1393062000 2 N2_0 N 1.0715586231 0.9388975449 0.9258261025 N -0.4826460000 1 N1_0 N 0.3087008592 0.8271046509 0.8147289651 N 0.6580224000 2 C4_0 C 0.4372951882 0.5648525424 0.7829687342 C3 -0.0094750000 2 C6_0 C 0.7195913981 0.2959957977 0.8063173540 C3 -0.1201610000 2 H7_0 H 0.8563430396 0.2977572419 0.8567022302 H 0.1201610000 0 O0_0 O 0.3456557507 0.9131726163 0.8403986360 O1 -0.3770620000 2 O1_0 O 0.1467791058 0.8949293679 0.7907284030 O1 -0.3770620000 2 C5_0 C 0.5691243844 0.3914629117 0.7793782967 C3 -0.1201610000 2 H4_0 H 0.3176277010 0.6415963043 0.7626565590 H 0.1201610000 0 H6_0 H 0.8344725444 0.1610198905 0.8037132305 H 0.1201610000 0 H5_0 H 0.5588412853 0.3318449619 0.7556697631 H 0.1201610000 0 H5_1 H 0.5455777820 0.0170202803 0.7413384417 H 0.1201610000 0 C5_1 C 0.6602649865 -0.0145174137 0.7180765801 C3 -0.1201610000 2 C4_1 C 0.8126915231 -0.1831581618 0.7140967776 C3 -0.0094750000 2 C6_1 C 0.6528159186 0.1128712350 0.6917552519 C3 -0.1201610000 2 C3_1 C 0.9561354132 -0.2291553322 0.6841547201 C3 -0.3694294000 2 H4_1 H 0.8253490078 -0.2848811430 0.7339375846 H 0.1201610000 0 C7_1 C 0.7945576766 0.0708978101 0.6620695142 C3 -0.1393062000 2 H6_1 H 0.5316349895 0.2464535339 0.6942613125 H 0.1201610000 0 N1_1 N 1.1153103015 -0.4063679669 0.6829008076 N 0.6580224000 2 C2_1 C 0.9486332388 -0.1011166730 0.6569340734 C3 0.4659746000 2 H7_1 H 0.7847225305 0.1745233028 0.6425008807 H 0.1201610000 0 O0_1 O 1.2494950391 -0.4564191747 0.6565568317 O1 -0.3770620000 2 O1_1 O 1.1230921907 -0.5079292716 0.7079055169 O1 -0.3770620000 2 N0_1 N 1.0867776714 -0.1489229612 0.6278244160 N -0.5066723000 2 C8_1 C 1.1109874565 -0.0570638053 0.5983443603 C3 0.4517458000 2 H0_1 H 1.1843965256 -0.2814564274 0.6292179942 H 0.3325750000 0 S0_1 S 0.9637226981 0.1610587577 0.5882853221 S2 -0.0456008000 3 C9_1 C 1.2625774401 -0.1359177386 0.5712281113 C3 -0.4854364000 2 C11_1 C 1.0913579642 0.1471207973 0.5479986972 C3 0.0995224000 2 C0_1 C 1.4218757586 -0.3094631229 0.5726013121 C2 0.5043514000 1 C10_1 C 1.2452237623 -0.0179970144 0.5428841238 C3 -0.1193350000 2 C1_1 C 1.0313843199 0.3021627745 0.5241108065 C4 -0.1639421000 3 N2_1 N 1.5604484971 -0.4525819073 0.5740452497 N -0.4826460000 1 H8_1 H 1.3452319153 -0.0564633738 0.5194618611 H 0.1201610000 0 H1_1 H 0.7552557854 0.3362556411 0.5210893000 H 0.0677642000 0 H2_1 H 1.1361757672 0.2674686903 0.5003583511 H 0.0677642000 0 H3_1 H 1.1560259050 0.4248784668 0.5320923821 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_695 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5003817095 _cell_length_b 17.7112723599 _cell_length_c 16.1656389593 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.5824347139 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6675185252 0.5360913179 0.1053333430 S2 -0.0456008000 3 C8_0 C -0.8208901080 0.5350501225 0.1882190062 C3 0.4517458000 2 C11_0 C -0.7002499084 0.6304106001 0.0820215553 C3 0.0995224000 2 N0_0 N -0.8663529492 0.4776666059 0.2432387162 N -0.5066723000 2 C9_0 C -0.8960768711 0.6058235668 0.1959922387 C3 -0.4854364000 2 C1_0 C -0.5974669752 0.6687305060 0.0117489575 C4 -0.1639421000 3 C10_0 C -0.8257571380 0.6591154009 0.1353582322 C3 -0.1193350000 2 C2_0 C -0.8109207924 0.4059415281 0.2510483600 C3 0.4659746000 2 H0_0 H -0.9563562820 0.4902108797 0.2921783832 H 0.3325750000 0 C0_0 C -1.0270435239 0.6179114482 0.2588173528 C2 0.5043514000 1 H1_0 H -0.6413704206 0.7263468258 0.0047485570 H 0.0677642000 0 H2_0 H -0.6006457574 0.6391208133 -0.0478074831 H 0.0677642000 0 H3_0 H -0.4728389400 0.6711773309 0.0228100673 H 0.0677642000 0 H8_0 H -0.8679460512 0.7167766330 0.1307881201 H 0.1201610000 0 C3_0 C -0.8766356981 0.3604205444 0.3211138385 C3 -0.3694294000 2 C7_0 C -0.6904933169 0.3727635459 0.1928618982 C3 -0.1393062000 2 N2_0 N -1.1358229922 0.6231314070 0.3121403352 N -0.4826460000 1 N1_0 N -1.0078391712 0.3848213916 0.3810040752 N 0.6580224000 2 C4_0 C -0.8140910547 0.2885997174 0.3335814882 C3 -0.0094750000 2 C6_0 C -0.6325124860 0.3013155880 0.2058930237 C3 -0.1201610000 2 H7_0 H -0.6435778124 0.4034970196 0.1363634380 H 0.1201610000 0 O0_0 O -1.0703982058 0.3397026752 0.4352725204 O1 -0.3770620000 2 O1_0 O -1.0600496302 0.4516690050 0.3771319994 O1 -0.3770620000 2 C5_0 C -0.6913160000 0.2594741687 0.2775072503 C3 -0.1201610000 2 H4_0 H -0.8637069701 0.2567296622 0.3887643259 H 0.1201610000 0 H6_0 H -0.5393015361 0.2770560897 0.1601063708 H 0.1201610000 0 H5_0 H -0.6422487332 0.2042714895 0.2877880645 H 0.1201610000 0 O1_1 O -0.5266704549 0.6153522206 0.2709312145 O1 -0.3770620000 2 N1_1 N -0.5937684689 0.6011119279 0.3445250337 N 0.6580224000 2 O0_1 O -0.6657531422 0.6509236451 0.3893100423 O1 -0.3770620000 2 C3_1 C -0.5861618147 0.5256365447 0.3766187638 C3 -0.3694294000 2 C2_1 C -0.4804840031 0.4694546134 0.3356871128 C3 0.4659746000 2 C4_1 C -0.6858512575 0.5098143071 0.4517788778 C3 -0.0094750000 2 N0_1 N -0.3896562802 0.4855517515 0.2603257984 N -0.5066723000 2 C7_1 C -0.4761773711 0.3996058547 0.3772029693 C3 -0.1393062000 2 C5_1 C -0.6830732779 0.4395639728 0.4888496467 C3 -0.1201610000 2 H4_1 H -0.7641517558 0.5542690558 0.4801738036 H 0.1201610000 0 C8_1 C -0.2830196303 0.4442713792 0.2072713527 C3 0.4517458000 2 H0_1 H -0.4115017973 0.5400885313 0.2414366456 H 0.3325750000 0 C6_1 C -0.5752977941 0.3851536263 0.4514872488 C3 -0.1201610000 2 H7_1 H -0.3943606919 0.3557910007 0.3508278660 H 0.1201610000 0 H5_1 H -0.7611062687 0.4272959058 0.5469426394 H 0.1201610000 0 S0_1 S -0.2281696702 0.3510256696 0.2183002944 S2 -0.0456008000 3 C9_1 C -0.2029169510 0.4733730220 0.1316370546 C3 -0.4854364000 2 H6_1 H -0.5685907257 0.3301832262 0.4811238311 H 0.1201610000 0 C11_1 C -0.0982966001 0.3507127450 0.1241770098 C3 0.0995224000 2 C0_1 C -0.2246002459 0.5475257305 0.1039174000 C2 0.5043514000 1 C10_1 C -0.0984430546 0.4195602241 0.0861158609 C3 -0.1193350000 2 C1_1 C -0.0084201425 0.2812419667 0.0944803739 C4 -0.1639421000 3 N2_1 N -0.2418351271 0.6090906173 0.0800599105 N -0.4826460000 1 H8_1 H -0.0266115668 0.4314406096 0.0262249614 H 0.1201610000 0 H1_1 H 0.0703419553 0.2943347316 0.0362280286 H 0.0677642000 0 H2_1 H -0.0880473279 0.2349718343 0.0822135483 H 0.0677642000 0 H3_1 H 0.0653381906 0.2602659428 0.1399399466 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_696 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 30.5746994675 _cell_length_b 3.9534129576 _cell_length_c 19.6389590968 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3211037352 -0.0584887923 0.4589691159 S2 -0.0456008000 3 C8_0 C 0.2684747921 0.0828482139 0.4439879752 C3 0.4517458000 2 C11_0 C 0.3083175968 -0.2016474534 0.5402774939 C3 0.0995224000 2 N0_0 N 0.2533341190 0.2450634991 0.3869194491 N -0.5066723000 2 C9_0 C 0.2418026364 0.0163817269 0.5006101842 C3 -0.4854364000 2 C1_0 C 0.3430684485 -0.3503036409 0.5842148786 C4 -0.1639421000 3 C10_0 C 0.2651123538 -0.1463154183 0.5544914100 C3 -0.1193350000 2 C2_0 C 0.2738045575 0.3386335795 0.3278433866 C3 0.4659746000 2 H0_0 H 0.2211145329 0.3275954678 0.3880071423 H 0.3325750000 0 C0_0 C 0.1981001039 0.1282653755 0.5052403914 C2 0.5043514000 1 H1_0 H 0.3610355854 -0.5524688360 0.5580201851 H 0.0677642000 0 H2_0 H 0.3284673826 -0.4550589883 0.6306266481 H 0.0677642000 0 H3_0 H 0.3673795853 -0.1583619594 0.5987705235 H 0.0677642000 0 H8_0 H 0.2498905669 -0.2178916409 0.6023911125 H 0.1201610000 0 C3_0 C 0.2505891003 0.5294198280 0.2772393900 C3 -0.3694294000 2 C7_0 C 0.3176171808 0.2546974850 0.3127263862 C3 -0.1393062000 2 N2_0 N 0.1623830053 0.2337768187 0.5096315397 N -0.4826460000 1 N1_0 N 0.2064570961 0.6424340969 0.2866577780 N 0.6580224000 2 C4_0 C 0.2709003936 0.6222538441 0.2158322146 C3 -0.0094750000 2 C6_0 C 0.3367760477 0.3476001993 0.2517941203 C3 -0.1201610000 2 H7_0 H 0.3374332885 0.1077954870 0.3478837437 H 0.1201610000 0 O0_0 O 0.1858412195 0.5586634142 0.3400702204 O1 -0.3770620000 2 O1_0 O 0.1892478714 0.8250606775 0.2422478711 O1 -0.3770620000 2 C5_0 C 0.3136540768 0.5320110872 0.2024647491 C3 -0.1201610000 2 H4_0 H 0.2517059446 0.7690386191 0.1798459021 H 0.1201610000 0 H6_0 H 0.3705485710 0.2711660522 0.2433632563 H 0.1201610000 0 H5_0 H 0.3289904674 0.6062758345 0.1546600821 H 0.1201610000 0 N2_1 N 0.4114814126 -0.1515386880 0.3335643707 N -0.4826460000 1 C0_1 C 0.4491882387 -0.1006071443 0.3364408032 C2 0.5043514000 1 C9_1 C 0.4946732651 -0.0446521775 0.3385427218 C3 -0.4854364000 2 C8_1 C 0.5210151413 -0.1275655995 0.3946071788 C3 0.4517458000 2 C10_1 C 0.5193248585 0.0900853541 0.2830951640 C3 -0.1193350000 2 S0_1 S 0.5752291379 -0.0383454514 0.3769764001 S2 -0.0456008000 3 N0_1 N 0.5045132265 -0.2742902363 0.4525172152 N -0.5066723000 2 C11_1 C 0.5632603212 0.1085853928 0.2955650529 C3 0.0995224000 2 H8_1 H 0.5044776550 0.1745767129 0.2357491079 H 0.1201610000 0 C2_1 C 0.5230285907 -0.3383912921 0.5146637307 C3 0.4659746000 2 H0_1 H 0.4724707753 -0.3600759591 0.4504188299 H 0.3325750000 0 C1_1 C 0.5985954354 0.2307194672 0.2495835211 C4 -0.1639421000 3 C3_1 C 0.4987325689 -0.5174067776 0.5657924779 C3 -0.3694294000 2 C7_1 C 0.5656667714 -0.2320643705 0.5325065583 C3 -0.1393062000 2 H1_1 H 0.6178722182 0.0189392785 0.2290961496 H 0.0677642000 0 H2_1 H 0.6215614192 0.4001712693 0.2755802676 H 0.0677642000 0 H3_1 H 0.5841151850 0.3676665771 0.2065204393 H 0.0677642000 0 N1_1 N 0.4556639869 -0.6500607909 0.5540307395 N 0.6580224000 2 C4_1 C 0.5168766576 -0.5782975535 0.6303049215 C3 -0.0094750000 2 C6_1 C 0.5828202153 -0.2958034556 0.5964030314 C3 -0.1201610000 2 H7_1 H 0.5857627160 -0.0900164010 0.4968569781 H 0.1201610000 0 O0_1 O 0.4369225701 -0.5937824259 0.4975883257 O1 -0.3770620000 2 O1_1 O 0.4377013766 -0.8221184610 0.5994177392 O1 -0.3770620000 2 C5_1 C 0.5585883951 -0.4699013430 0.6460631353 C3 -0.1201610000 2 H4_1 H 0.4969351935 -0.7155912408 0.6668527876 H 0.1201610000 0 H6_1 H 0.6157477281 -0.2047038806 0.6071292887 H 0.1201610000 0 H5_1 H 0.5721921727 -0.5219160568 0.6962672206 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_697 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 12.9023664803 _cell_length_b 8.6513492200 _cell_length_c 23.0260877525 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.6313760607 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6441333098 0.1907434341 0.0198055516 S2 -0.0456008000 3 C8_0 C -0.6910060661 0.3795527810 0.0239572547 C3 0.4517458000 2 C11_0 C -0.7067026585 0.1342979587 -0.0310228544 C3 0.0995224000 2 N0_0 N -0.6649400083 0.5000596501 0.0545113498 N -0.5066723000 2 C9_0 C -0.7566946569 0.3953812357 -0.0118869890 C3 -0.4854364000 2 C1_0 C -0.6954526382 -0.0275769842 -0.0547607722 C4 -0.1639421000 3 C10_0 C -0.7635956177 0.2551403425 -0.0430041844 C3 -0.1193350000 2 C2_0 C -0.6061327871 0.5045234900 0.0926286164 C3 0.4659746000 2 H0_0 H -0.6892295183 0.6096787165 0.0469298796 H 0.3325750000 0 C0_0 C -0.8098161587 0.5335716832 -0.0175535335 C2 0.5043514000 1 H1_0 H -0.6099090211 -0.0725629471 -0.0666364167 H 0.0677642000 0 H2_0 H -0.7130271878 -0.0299117329 -0.0975989743 H 0.0677642000 0 H3_0 H -0.7548724704 -0.1061201310 -0.0198986168 H 0.0677642000 0 H8_0 H -0.8085640528 0.2459301039 -0.0740226533 H 0.1201610000 0 C3_0 C -0.5797437535 0.6496108015 0.1140469976 C3 -0.3694294000 2 C7_0 C -0.5690285185 0.3696303429 0.1133183731 C3 -0.1393062000 2 N2_0 N -0.8555370898 0.6461056432 -0.0232121606 N -0.4826460000 1 N1_0 N -0.6136387678 0.7956084952 0.0977387299 N 0.6580224000 2 C4_0 C -0.5175036325 0.6551239923 0.1521365610 C3 -0.0094750000 2 C6_0 C -0.5081690530 0.3777483732 0.1510086908 C3 -0.1201610000 2 H7_0 H -0.5909202505 0.2560881486 0.1013932642 H 0.1201610000 0 O0_0 O -0.6692704692 0.7979854146 0.0629944257 O1 -0.3770620000 2 O1_0 O -0.5874680281 0.9175375163 0.1174207844 O1 -0.3770620000 2 C5_0 C -0.4805571158 0.5206504513 0.1700091320 C3 -0.1201610000 2 H4_0 H -0.4994750655 0.7671412732 0.1673953630 H 0.1201610000 0 H6_0 H -0.4832502898 0.2699433366 0.1664350309 H 0.1201610000 0 H5_0 H -0.4319055815 0.5270998334 0.1991433094 H 0.1201610000 0 C7_1 C -0.9265946157 0.1767188779 0.1384553200 C3 -0.1393062000 2 C2_1 C -0.8965307976 0.0402973281 0.1619196098 C3 0.4659746000 2 C6_1 C -0.9859201589 0.1715115320 0.0999311505 C3 -0.1201610000 2 H7_1 H -0.9019794863 0.2890611763 0.1499352278 H 0.1201610000 0 N0_1 N -0.8397512733 0.0413809193 0.2010372456 N -0.5066723000 2 C3_1 C -0.9278930490 -0.1038800130 0.1424034653 C3 -0.3694294000 2 C5_1 C -1.0171616075 0.0294677690 0.0819236462 C3 -0.1201610000 2 H6_1 H -1.0084812780 0.2788581124 0.0830879837 H 0.1201610000 0 C8_1 C -0.8094561709 0.1594893191 0.2307904112 C3 0.4517458000 2 H0_1 H -0.8228590622 -0.0700129960 0.2113212862 H 0.3325750000 0 N1_1 N -0.9011866971 -0.2507131942 0.1617082296 N 0.6580224000 2 C4_1 C -0.9865461579 -0.1063538935 0.1022733947 C3 -0.0094750000 2 H5_1 H -1.0639633909 0.0275743300 0.0516800202 H 0.1201610000 0 S0_1 S -0.8485173199 0.3514830140 0.2332634975 S2 -0.0456008000 3 C9_1 C -0.7477640574 0.1369756405 0.2684211415 C3 -0.4854364000 2 O0_1 O -0.8519585442 -0.2555205365 0.1998178814 O1 -0.3770620000 2 O1_1 O -0.9261611028 -0.3720502830 0.1409216622 O1 -0.3770620000 2 H4_1 H -1.0049305141 -0.2184594283 0.0872507185 H 0.1201610000 0 C11_1 C -0.7886629406 0.4005927498 0.2861434387 C3 0.0995224000 2 C0_1 C -0.7002687561 -0.0044316720 0.2758689997 C2 0.5043514000 1 C10_1 C -0.7387720672 0.2748406613 0.3002313901 C3 -0.1193350000 2 C1_1 C -0.7961219680 0.5614046058 0.3100950433 C4 -0.1639421000 3 N2_1 N -0.6580352441 -0.1180274225 0.2837176455 N -0.4826460000 1 H8_1 H -0.6986910840 0.2785562947 0.3337733172 H 0.1201610000 0 H1_1 H -0.8834779413 0.6039392828 0.3289092577 H 0.0677642000 0 H2_1 H -0.7446220117 0.6421118121 0.2732053449 H 0.0677642000 0 H3_1 H -0.7651439369 0.5642026305 0.3480320793 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_698 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.4648537857 _cell_length_b 9.3824267283 _cell_length_c 23.0564600071 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.4512690228 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8716766911 0.9191307575 0.3988379517 S2 -0.0456008000 3 C8_0 C -0.9816200317 0.8155778268 0.3943159808 C3 0.4517458000 2 C11_0 C -0.8426995427 1.0122756688 0.3281710188 C3 0.0995224000 2 N0_0 N -1.0438913903 0.7147666788 0.4422859929 N -0.5066723000 2 C9_0 C -0.9955083122 0.8527977050 0.3396137642 C3 -0.4854364000 2 C1_0 C -0.7498552780 1.1276878317 0.3033822025 C4 -0.1639421000 3 C10_0 C -0.9152152067 0.9644058903 0.3021298397 C3 -0.1193350000 2 C2_0 C -1.0550728337 0.5726569309 0.4323808691 C3 0.4659746000 2 H0_0 H -1.0862118528 0.7446428130 0.4906369489 H 0.3325750000 0 C0_0 C -1.0824818801 0.7897288458 0.3247595651 C2 0.5043514000 1 H1_0 H -0.7707382842 1.2135166183 0.3394468138 H 0.0677642000 0 H2_0 H -0.7462761796 1.1732229929 0.2587111634 H 0.0677642000 0 H3_0 H -0.6593990759 1.0870813986 0.2918175785 H 0.0677642000 0 H8_0 H -0.9127258641 1.0090944776 0.2579725164 H 0.1201610000 0 C3_0 C -1.1289378757 0.4793905375 0.4850254810 C3 -0.3694294000 2 C7_0 C -0.9919978017 0.5107942244 0.3695355926 C3 -0.1393062000 2 N2_0 N -1.1551900996 0.7379022203 0.3126247487 N -0.4826460000 1 N1_0 N -1.1983732275 0.5293301819 0.5506625328 N 0.6580224000 2 C4_0 C -1.1369528780 0.3331302113 0.4736123613 C3 -0.0094750000 2 C6_0 C -1.0027213348 0.3674544424 0.3594163361 C3 -0.1201610000 2 H7_0 H -0.9327629348 0.5782419931 0.3288465412 H 0.1201610000 0 O0_0 O -1.2687725988 0.4456329778 0.5936412115 O1 -0.3770620000 2 O1_0 O -1.1880740907 0.6578796329 0.5639921760 O1 -0.3770620000 2 C5_0 C -1.0757344521 0.2769891634 0.4115147573 C3 -0.1201610000 2 H4_0 H -1.1928131591 0.2651775324 0.5147943112 H 0.1201610000 0 H6_0 H -0.9525566295 0.3239620084 0.3101885670 H 0.1201610000 0 H5_0 H -1.0846306868 0.1642761935 0.4036195388 H 0.1201610000 0 H6_1 H -0.6199041043 0.7458888633 0.3115489845 H 0.1201610000 0 C6_1 C -0.5465212942 0.8097966985 0.3109661869 C3 -0.1201610000 2 C5_1 C -0.4752146851 0.8949782863 0.2565190773 C3 -0.1201610000 2 C7_1 C -0.5251901774 0.8047995926 0.3647763055 C3 -0.1393062000 2 C4_1 C -0.3848457478 0.9779829982 0.2577911563 C3 -0.0094750000 2 H5_1 H -0.4899300170 0.8961323320 0.2135150225 H 0.1201610000 0 C2_1 C -0.4331036711 0.8874101311 0.3677347651 C3 0.4659746000 2 H7_1 H -0.5818245231 0.7354542418 0.4051635794 H 0.1201610000 0 C3_1 C -0.3645621321 0.9783478861 0.3128390086 C3 -0.3694294000 2 H4_1 H -0.3266737533 1.0429947759 0.2159649973 H 0.1201610000 0 N0_1 N -0.4078067121 0.8846013041 0.4194195973 N -0.5066723000 2 N1_1 N -0.2737752198 1.0750691597 0.3111071490 N 0.6580224000 2 C8_1 C -0.4545850368 0.8072594253 0.4761845430 C3 0.4517458000 2 H0_1 H -0.3359504819 0.9517571609 0.4112170835 H 0.3325750000 0 O0_1 O -0.2458930907 1.0745357842 0.3573807060 O1 -0.3770620000 2 O1_1 O -0.2253210610 1.1598632376 0.2643385718 O1 -0.3770620000 2 S0_1 S -0.5761320630 0.6920093093 0.5052067158 S2 -0.0456008000 3 C9_1 C -0.4075992532 0.8154469991 0.5209702274 C3 -0.4854364000 2 C11_1 C -0.5653778446 0.6539089021 0.5761482951 C3 0.0995224000 2 C0_1 C -0.3111273784 0.9075093163 0.5103667645 C2 0.5043514000 1 C10_1 C -0.4711764146 0.7270565237 0.5771013240 C3 -0.1193350000 2 C1_1 C -0.6557964903 0.5572577085 0.6263234566 C4 -0.1639421000 3 N2_1 N -0.2320018237 0.9878698646 0.4992275809 N -0.4826460000 1 H8_1 H -0.4458747467 0.7192283162 0.6162741090 H 0.1201610000 0 H1_1 H -0.6256887172 0.5273616858 0.6624855277 H 0.0677642000 0 H2_1 H -0.6696486759 0.4586101718 0.6050317572 H 0.0677642000 0 H3_1 H -0.7442914188 0.6099607849 0.6525975306 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_699 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 77.2582189725 _cell_length_b 3.9626819774 _cell_length_c 15.4336587115 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.3787673420 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0460243404 0.0575266588 -0.8862951201 S2 -0.0456008000 3 C8_0 C -0.0508487649 -0.0570479048 -0.9888755886 C3 0.4517458000 2 C11_0 C -0.0246147431 -0.0829706219 -0.9069027165 C3 0.0995224000 2 N0_0 N -0.0661355554 -0.0051529586 -1.0240291915 N -0.5066723000 2 C9_0 C -0.0362618817 -0.2060712835 -1.0366842721 C3 -0.4854364000 2 C1_0 C -0.0124865507 -0.0560375922 -0.8387917986 C4 -0.1639421000 3 C10_0 C -0.0214942471 -0.2152809639 -0.9890832140 C3 -0.1193350000 2 C2_0 C -0.0815448138 0.1413634560 -0.9908048633 C3 0.4659746000 2 H0_0 H -0.0661916235 -0.0669771174 -1.0893485942 H 0.3325750000 0 C0_0 C -0.0366128537 -0.3336970348 -1.1216049424 C2 0.5043514000 1 H1_0 H -0.0176919298 -0.1912685749 -0.7792688066 H 0.0677642000 0 H2_0 H -0.0104419146 0.2072917009 -0.8201391000 H 0.0677642000 0 H3_0 H 0.0001930500 -0.1650390963 -0.8634631925 H 0.0677642000 0 H8_0 H -0.0089473837 -0.3166407657 -1.0159852596 H 0.1201610000 0 C3_0 C -0.0947196939 0.2089201493 -1.0468056356 C3 -0.3694294000 2 C7_0 C -0.0853787347 0.2333232780 -0.9022195640 C3 -0.1393062000 2 N2_0 N -0.0372592724 -0.4432643636 -1.1917037461 N -0.4826460000 1 N1_0 N -0.0928376510 0.1179823917 -1.1374991872 N 0.6580224000 2 C4_0 C -0.1104574567 0.3657501556 -1.0141886067 C3 -0.0094750000 2 C6_0 C -0.1009861943 0.3862607447 -0.8714472868 C3 -0.1201610000 2 H7_0 H -0.0762482605 0.1761264520 -0.8556271570 H 0.1201610000 0 O0_0 O -0.1044407313 0.2005336119 -1.1831333407 O1 -0.3770620000 2 O1_0 O -0.0795695843 -0.0480914766 -1.1691657839 O1 -0.3770620000 2 C5_0 C -0.1136795401 0.4550159496 -0.9273480066 C3 -0.1201610000 2 H4_0 H -0.1200038551 0.4091419654 -1.0595514561 H 0.1201610000 0 H6_0 H -0.1032577485 0.4524946789 -0.8026068382 H 0.1201610000 0 H5_0 H -0.1259766597 0.5739828306 -0.9025930445 H 0.1201610000 0 H3_1 H -0.1298834141 0.3375941755 -0.6891063862 H 0.0677642000 0 C1_1 C -0.1394984562 0.1909021648 -0.7202344163 C4 -0.1639421000 3 C11_1 C -0.1523355265 0.0342885061 -0.6525329225 C3 0.0995224000 2 H1_1 H -0.1459941694 0.3568402124 -0.7633888366 H 0.0677642000 0 H2_1 H -0.1323425227 -0.0020956997 -0.7612704589 H 0.0677642000 0 S0_1 S -0.1714922189 -0.1381697137 -0.6818888789 S2 -0.0456008000 3 C10_1 C -0.1513551443 -0.0079278280 -0.5652439745 C3 -0.1193350000 2 C8_1 C -0.1781164173 -0.2786241209 -0.5775373423 C3 0.4517458000 2 C9_1 C -0.1659065557 -0.1844118738 -0.5211691378 C3 -0.4854364000 2 H8_1 H -0.1405793698 0.0835470902 -0.5321735377 H 0.1201610000 0 N0_1 N -0.1929001633 -0.4579650461 -0.5500824456 N -0.5066723000 2 C0_1 C -0.1676331900 -0.2722660462 -0.4323102546 C2 0.5043514000 1 C2_1 C -0.2059013644 -0.5858084335 -0.5942476832 C3 0.4659746000 2 H0_1 H -0.1946988837 -0.5276070365 -0.4848221565 H 0.3325750000 0 N2_1 N -0.1690458077 -0.3522695541 -0.3587481170 N -0.4826460000 1 C3_1 C -0.2197653476 -0.7797983121 -0.5484044886 C3 -0.3694294000 2 C7_1 C -0.2065056740 -0.5393262996 -0.6844907195 C3 -0.1393062000 2 N1_1 N -0.2198731331 -0.8759660693 -0.4586660712 N 0.6580224000 2 C4_1 C -0.2336285978 -0.8988148828 -0.5914480997 C3 -0.0094750000 2 C6_1 C -0.2201530288 -0.6632388611 -0.7259255219 C3 -0.1201610000 2 H7_1 H -0.1961453442 -0.4045078749 -0.7237207479 H 0.1201610000 0 O0_1 O -0.2080768424 -0.7656306249 -0.4153201163 O1 -0.3770620000 2 O1_1 O -0.2314214507 -1.0709250826 -0.4250209330 O1 -0.3770620000 2 C5_1 C -0.2339825298 -0.8389338714 -0.6793283480 C3 -0.1201610000 2 H4_1 H -0.2438399701 -1.0444184792 -0.5542460491 H 0.1201610000 0 H6_1 H -0.2199468843 -0.6232339952 -0.7958455297 H 0.1201610000 0 H5_1 H -0.2447194131 -0.9341166790 -0.7121518605 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_700 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.4890610705 _cell_length_b 3.8858996276 _cell_length_c 15.0121668667 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.3011675113 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2963013633 0.5582220602 0.8963175790 S2 -0.0456008000 3 C8_0 C 0.3012608933 0.4304413028 1.0033001090 C3 0.4517458000 2 C11_0 C 0.2762135605 0.4116176163 0.9053414570 C3 0.0995224000 2 N0_0 N 0.3158231160 0.4778081853 1.0476518123 N -0.5066723000 2 C9_0 C 0.2877288944 0.2713743584 1.0436703971 C3 -0.4854364000 2 C1_0 C 0.2643521565 0.4561469984 0.8302786237 C4 -0.1639421000 3 C10_0 C 0.2736569199 0.2634429402 0.9867812970 C3 -0.1193350000 2 C2_0 C 0.3303600781 0.6249026192 1.0227249087 C3 0.4659746000 2 H0_0 H 0.3162215590 0.3998377977 1.1138017271 H 0.3325750000 0 C0_0 C 0.2883754785 0.1361153956 1.1305459354 C2 0.5043514000 1 H1_0 H 0.2525396742 0.3387305133 0.8477043055 H 0.0677642000 0 H2_0 H 0.2689352613 0.3349406220 0.7691476856 H 0.0677642000 0 H3_0 H 0.2622418547 0.7293171143 0.8153811255 H 0.0677642000 0 H8_0 H 0.2621555850 0.1433768516 1.0059726527 H 0.1201610000 0 C3_0 C 0.3433668669 0.6631443367 1.0867723130 C3 -0.3694294000 2 C7_0 C 0.3334819345 0.7441525417 0.9355323835 C3 -0.1393062000 2 N2_0 N 0.2892300887 0.0226091679 1.2027591253 N -0.4826460000 1 N1_0 N 0.3421436241 0.5424301685 1.1767872343 N 0.6580224000 2 C4_0 C 0.3583082744 0.8176937230 1.0628772792 C3 -0.0094750000 2 C6_0 C 0.3482873114 0.8956676068 0.9135048810 C3 -0.1201610000 2 H7_0 H 0.3243557612 0.7120979440 0.8830751305 H 0.1201610000 0 O0_0 O 0.3292891259 0.3857585534 1.2014891713 O1 -0.3770620000 2 O1_0 O 0.3538658102 0.5902049388 1.2290530362 O1 -0.3770620000 2 C5_0 C 0.3608459665 0.9344466884 0.9772129189 C3 -0.1201610000 2 H4_0 H 0.3677379877 0.8410805563 1.1140623783 H 0.1201610000 0 H6_0 H 0.3500937146 0.9839566046 0.8454247859 H 0.1201610000 0 H5_0 H 0.3724615202 1.0538043385 0.9593734727 H 0.1201610000 0 H2_1 H 0.3764068213 0.8187055239 0.7647254405 H 0.0677642000 0 C1_1 C 0.3880712393 0.9409121130 0.7833479674 C4 -0.1639421000 3 C11_1 C 0.3998554898 0.9083708464 0.7083034573 C3 0.0995224000 2 H1_1 H 0.3929440838 0.8153748885 0.8434936656 H 0.0677642000 0 H3_1 H 0.3856613470 1.2115862186 0.7997880054 H 0.0677642000 0 S0_1 S 0.4199210526 1.0550481628 0.7191502139 S2 -0.0456008000 3 C10_1 C 0.3972784363 0.7679890491 0.6258090720 C3 -0.1193350000 2 C8_1 C 0.4249105796 0.9353522060 0.6118934517 C3 0.4517458000 2 C9_1 C 0.4113647648 0.7802378669 0.5698062633 C3 -0.4854364000 2 H8_1 H 0.3857202965 0.6514747236 0.6053693299 H 0.1201610000 0 N0_1 N 0.4395925721 0.9807324830 0.5694311283 N -0.5066723000 2 C0_1 C 0.4120935633 0.6486560382 0.4826502589 C2 0.5043514000 1 C2_1 C 0.4541760180 1.1220084866 0.5967198559 C3 0.4659746000 2 H0_1 H 0.4402409825 0.8968184983 0.5038891062 H 0.3325750000 0 N2_1 N 0.4130507354 0.5374754394 0.4102818491 N -0.4826460000 1 C3_1 C 0.4676569856 1.1424630632 0.5358259947 C3 -0.3694294000 2 C7_1 C 0.4569074157 1.2524784403 0.6833902851 C3 -0.1393062000 2 N1_1 N 0.4667749560 1.0170982196 0.4459874077 N 0.6580224000 2 C4_1 C 0.4827432799 1.2837803167 0.5628617972 C3 -0.0094750000 2 C6_1 C 0.4718175282 1.3956757181 0.7080367704 C3 -0.1201610000 2 H7_1 H 0.4473196948 1.2386308458 0.7333408640 H 0.1201610000 0 O0_1 O 0.4788162430 1.0555295857 0.3959927736 O1 -0.3770620000 2 O1_1 O 0.4538426551 0.8668920948 0.4191486481 O1 -0.3770620000 2 C5_1 C 0.4849263164 1.4118987068 0.6478363356 C3 -0.1201610000 2 H4_1 H 0.4926283460 1.2843287883 0.5146426511 H 0.1201610000 0 H6_1 H 0.4732445118 1.4931432156 0.7756632433 H 0.1201610000 0 H5_1 H 0.4966886317 1.5225788423 0.6670238705 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_701 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9014631481 _cell_length_b 22.2867163925 _cell_length_c 7.6907708122 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.1188895714 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6435739933 0.3301787150 -0.5077126853 S2 -0.0456008000 3 C8_0 C -0.8263018316 0.3710933503 -0.3430357896 C3 0.4517458000 2 C11_0 C -0.7347970685 0.2620527681 -0.3990159096 C3 0.0995224000 2 N0_0 N -0.8493983677 0.4320927577 -0.3416266825 N -0.5066723000 2 C9_0 C -0.9528407029 0.3322138895 -0.2054592977 C3 -0.4854364000 2 C1_0 C -0.6304458867 0.2056498319 -0.4818293158 C4 -0.1639421000 3 C10_0 C -0.8994026013 0.2704498568 -0.2410781772 C3 -0.1193350000 2 C2_0 C -0.7556942427 0.4749564814 -0.4760458937 C3 0.4659746000 2 H0_0 H -0.9606975964 0.4503899719 -0.2258842533 H 0.3325750000 0 C0_0 C -1.1137583214 0.3531564686 -0.0500953836 C2 0.5043514000 1 H1_0 H -0.5857678619 0.2039658702 -0.6378578028 H 0.0677642000 0 H2_0 H -0.7204718731 0.1668654446 -0.4173855969 H 0.0677642000 0 H3_0 H -0.5050325858 0.2010895030 -0.4545115205 H 0.0677642000 0 H8_0 H -0.9807813978 0.2337982788 -0.1512630281 H 0.1201610000 0 C3_0 C -0.8216051575 0.5357646267 -0.4518935366 C3 -0.3694294000 2 C7_0 C -0.5936232025 0.4623081883 -0.6437739947 C3 -0.1393062000 2 N2_0 N -1.2468738622 0.3714471711 0.0782763179 N -0.4826460000 1 N1_0 N -0.9857097399 0.5550971049 -0.2901145828 N 0.6580224000 2 C4_0 C -0.7276258357 0.5797385840 -0.5901307218 C3 -0.0094750000 2 C6_0 C -0.5026843415 0.5063112298 -0.7773530756 C3 -0.1201610000 2 H7_0 H -0.5331737020 0.4176297702 -0.6720445955 H 0.1201610000 0 O0_0 O -1.0685028815 0.5187187310 -0.1543636886 O1 -0.3770620000 2 O1_0 O -1.0440353981 0.6072939816 -0.2865226878 O1 -0.3770620000 2 C5_0 C -0.5695182865 0.5655136958 -0.7520221598 C3 -0.1201610000 2 H4_0 H -0.7841149096 0.6250042837 -0.5639043992 H 0.1201610000 0 H6_0 H -0.3763527548 0.4945479336 -0.9029566926 H 0.1201610000 0 H5_0 H -0.4976007813 0.5995416662 -0.8589362195 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_702 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1920283122 _cell_length_b 7.8296666577 _cell_length_c 21.3244659217 _cell_angle_alpha 75.5359918487 _cell_angle_beta 90.4658693564 _cell_angle_gamma 65.9333496862 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7816417839 0.3898811050 0.5446527735 S2 -0.0456008000 3 C8_0 C 0.9990517259 0.2083016811 0.5627654748 C3 0.4517458000 2 C11_0 C 0.7476510546 0.3597807105 0.6263299335 C3 0.0995224000 2 N0_0 N 1.1139632483 0.1395434309 0.5194111757 N -0.5066723000 2 C9_0 C 1.0439189199 0.1318235159 0.6306993134 C3 -0.4854364000 2 C1_0 C 0.5711894071 0.4787158581 0.6448619661 C4 -0.1639421000 3 C10_0 C 0.8990080802 0.2184580140 0.6657676120 C3 -0.1193350000 2 C2_0 C 1.1007870683 0.1979178481 0.4526128300 C3 0.4659746000 2 H0_0 H 1.2351417012 0.0202418423 0.5390030820 H 0.3325750000 0 C0_0 C 1.2148119816 -0.0115549400 0.6609701356 C2 0.5043514000 1 H1_0 H 0.5785997759 0.4447274895 0.6981562624 H 0.0677642000 0 H2_0 H 0.4632317658 0.4483273536 0.6263048717 H 0.0677642000 0 H3_0 H 0.5329725689 0.6351146033 0.6258370251 H 0.0677642000 0 H8_0 H 0.9077266646 0.1757247376 0.7187821737 H 0.1201610000 0 C3_0 C 1.2429749800 0.0935414534 0.4190681662 C3 -0.3694294000 2 C7_0 C 0.9517060680 0.3607814338 0.4133406786 C3 -0.1393062000 2 N2_0 N 1.3572390811 -0.1278139979 0.6871880076 N -0.4826460000 1 N1_0 N 1.3999639730 -0.0774727712 0.4523207449 N 0.6580224000 2 C4_0 C 1.2343546519 0.1562850240 0.3508925546 C3 -0.0094750000 2 C6_0 C 0.9451833590 0.4178419298 0.3461367555 C3 -0.1201610000 2 H7_0 H 0.8406337301 0.4467813340 0.4358974583 H 0.1201610000 0 O0_0 O 1.4160437238 -0.1396487768 0.5140830574 O1 -0.3770620000 2 O1_0 O 1.5173280856 -0.1633942271 0.4204748269 O1 -0.3770620000 2 C5_0 C 1.0872310614 0.3171845124 0.3141434916 C3 -0.1201610000 2 H4_0 H 1.3486712754 0.0758662206 0.3284383389 H 0.1201610000 0 H6_0 H 0.8275513192 0.5450524008 0.3180094349 H 0.1201610000 0 H5_0 H 1.0838644428 0.3665078191 0.2614824678 H 0.1201610000 0 H3_1 H 0.4925432655 0.1357535094 0.7397055044 H 0.0677642000 0 C1_1 C 0.5737491878 0.0719114458 0.7877692158 C4 -0.1639421000 3 C11_1 C 0.4666219657 0.0115575992 0.8375006722 C3 0.0995224000 2 H1_1 H 0.6144274697 0.1794023201 0.7991112029 H 0.0677642000 0 H2_1 H 0.6976955684 -0.0527884183 0.7851278743 H 0.0677642000 0 S0_1 S 0.5650278571 -0.1212096491 0.9170882957 S2 -0.0456008000 3 C10_1 C 0.2895127596 0.0443618155 0.8299103308 C3 -0.1193350000 2 C8_1 C 0.3692340342 -0.1389330172 0.9401777207 C3 0.4517458000 2 C9_1 C 0.2310677519 -0.0397732620 0.8875645130 C3 -0.4854364000 2 H8_1 H 0.2018551789 0.1244289614 0.7839866442 H 0.1201610000 0 N0_1 N 0.3463487342 -0.2378138794 0.9996930400 N -0.5066723000 2 C0_1 C 0.0576074489 -0.0345069847 0.8909582797 C2 0.5043514000 1 C2_1 C 0.4611707976 -0.3423560379 1.0563906052 C3 0.4659746000 2 H0_1 H 0.2217471295 -0.2415011994 1.0040213856 H 0.3325750000 0 N2_1 N -0.0861283869 -0.0319404713 0.8938269454 N -0.4826460000 1 C3_1 C 0.3995272799 -0.4331563894 1.1123311110 C3 -0.3694294000 2 C7_1 C 0.6416575960 -0.3666822255 1.0638117494 C3 -0.1393062000 2 N1_1 N 0.2210671213 -0.4235765281 1.1115810929 N 0.6580224000 2 C4_1 C 0.5149021721 -0.5398333137 1.1710853509 C3 -0.0094750000 2 C6_1 C 0.7531645965 -0.4719984811 1.1221140969 C3 -0.1201610000 2 H7_1 H 0.6968087195 -0.3017282433 1.0233826335 H 0.1201610000 0 O0_1 O 0.1162404897 -0.3470945274 1.0585652030 O1 -0.3770620000 2 O1_1 O 0.1723626512 -0.4930237917 1.1634557433 O1 -0.3770620000 2 C5_1 C 0.6902150401 -0.5597305294 1.1762869293 C3 -0.1201610000 2 H4_1 H 0.4643693125 -0.6100615496 1.2118275919 H 0.1201610000 0 H6_1 H 0.8910659755 -0.4856682183 1.1252211878 H 0.1201610000 0 H5_1 H 0.7782591773 -0.6457597130 1.2219142897 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_703 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0916190164 _cell_length_b 7.9793742458 _cell_length_c 10.2894169767 _cell_angle_alpha 101.6177763188 _cell_angle_beta 101.1333450467 _cell_angle_gamma 67.1227280234 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7717972794 0.4097785454 0.4243161133 S2 -0.0456008000 3 C8_0 C 0.9716937999 0.2342306059 0.3859908473 C3 0.4517458000 2 C11_0 C 0.6780804066 0.4133755527 0.2573147702 C3 0.0995224000 2 N0_0 N 1.1152989525 0.1452298932 0.4736901921 N -0.5066723000 2 C9_0 C 0.9655248458 0.1857561021 0.2466551319 C3 -0.4854364000 2 C1_0 C 0.4907974510 0.5407629246 0.2195399503 C4 -0.1639421000 3 C10_0 C 0.7977143551 0.2878301011 0.1756447860 C3 -0.1193350000 2 C2_0 C 1.1475157588 0.1686098922 0.6104321472 C3 0.4659746000 2 H0_0 H 1.2198428284 0.0356162989 0.4324348814 H 0.3325750000 0 C0_0 C 1.1082587144 0.0473766220 0.1839161929 C2 0.5043514000 1 H1_0 H 0.4807550423 0.6838821153 0.2309602245 H 0.0677642000 0 H2_0 H 0.3952209672 0.5366136676 0.2803169898 H 0.0677642000 0 H3_0 H 0.4470912312 0.5002906656 0.1141511389 H 0.0677642000 0 H8_0 H 0.7672746463 0.2620229465 0.0673304617 H 0.1201610000 0 C3_0 C 1.3085107846 0.0469075220 0.6783107480 C3 -0.3694294000 2 C7_0 C 1.0279145490 0.3102688866 0.6919489885 C3 -0.1393062000 2 N2_0 N 1.2267080430 -0.0664150859 0.1304717063 N -0.4826460000 1 N1_0 N 1.4405323275 -0.1048246358 0.6086659672 N 0.6580224000 2 C4_0 C 1.3428541153 0.0705762720 0.8186679978 C3 -0.0094750000 2 C6_0 C 1.0642023415 0.3297475564 0.8299982134 C3 -0.1201610000 2 H7_0 H 0.9055235641 0.4087077476 0.6464360888 H 0.1201610000 0 O0_0 O 1.4142775061 -0.1354016507 0.4819458341 O1 -0.3770620000 2 O1_0 O 1.5780864036 -0.2045478986 0.6732047708 O1 -0.3770620000 2 C5_0 C 1.2223496449 0.2101233607 0.8949818296 C3 -0.1201610000 2 H4_0 H 1.4673513845 -0.0248209466 0.8641952000 H 0.1201610000 0 H6_0 H 0.9665166286 0.4406506641 0.8878922533 H 0.1201610000 0 H5_0 H 1.2494753008 0.2248797377 1.0037149334 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_704 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9377263579 _cell_length_b 20.8183784506 _cell_length_c 15.0150866587 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.9733524520 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3730185265 0.1210269816 -0.5302295542 S2 -0.0456008000 3 C8_0 C -0.3771133220 0.1011848694 -0.4186555028 C3 0.4517458000 2 C11_0 C -0.1953541313 0.1961738222 -0.5171843160 C3 0.0995224000 2 N0_0 N -0.4951359959 0.0451688710 -0.3771887772 N -0.5066723000 2 C9_0 C -0.2383611045 0.1516144345 -0.3729297392 C3 -0.4854364000 2 C1_0 C -0.1181838081 0.2396479472 -0.5963661753 C4 -0.1639421000 3 C10_0 C -0.1388445675 0.2052559665 -0.4301133215 C3 -0.1193350000 2 C2_0 C -0.6420183380 -0.0083517276 -0.4088816925 C3 0.4659746000 2 H0_0 H -0.4778485822 0.0409904445 -0.3090941627 H 0.3325750000 0 C0_0 C -0.1908006843 0.1470811114 -0.2818684110 C2 0.5043514000 1 H1_0 H -0.3504157147 0.2545169774 -0.6239330982 H 0.0677642000 0 H2_0 H 0.0522310855 0.2162863351 -0.6510558381 H 0.0677642000 0 H3_0 H 0.0082574985 0.2834928826 -0.5775011320 H 0.0677642000 0 H8_0 H -0.0235389863 0.2485276581 -0.4068397381 H 0.1201610000 0 C3_0 C -0.7436872260 -0.0611184640 -0.3495359787 C3 -0.3694294000 2 C7_0 C -0.6996445753 -0.0153952813 -0.4992623511 C3 -0.1393062000 2 N2_0 N -0.1465192699 0.1416290078 -0.2066656285 N -0.4826460000 1 N1_0 N -0.6860386003 -0.0621350088 -0.2574123874 N 0.6580224000 2 C4_0 C -0.8986760054 -0.1160832963 -0.3807205390 C3 -0.0094750000 2 C6_0 C -0.8504696933 -0.0700202816 -0.5286826207 C3 -0.1201610000 2 H7_0 H -0.6236481873 0.0220547291 -0.5484535140 H 0.1201610000 0 O0_0 O -0.5530787427 -0.0135506953 -0.2246975273 O1 -0.3770620000 2 O1_0 O -0.7641275448 -0.1110645148 -0.2111032496 O1 -0.3770620000 2 C5_0 C -0.9532648972 -0.1207572636 -0.4692381673 C3 -0.1201610000 2 H4_0 H -0.9728283693 -0.1542828914 -0.3324597360 H 0.1201610000 0 H6_0 H -0.8897035141 -0.0737816273 -0.5988917993 H 0.1201610000 0 H5_0 H -1.0748117669 -0.1631673058 -0.4930345422 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_705 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.1307592990 _cell_length_b 3.8825489347 _cell_length_c 15.0624190226 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.1395436645 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1596920352 0.6594992383 -0.6613930431 S2 -0.0456008000 3 C8_0 C -0.1504000414 0.7995625976 -0.7717593368 C3 0.4517458000 2 C11_0 C -0.2005801995 0.7898894879 -0.6506678397 C3 0.0995224000 2 N0_0 N -0.1211084521 0.7623334099 -0.8299106643 N -0.5066723000 2 C9_0 C -0.1782260820 0.9517204399 -0.7981489587 C3 -0.4854364000 2 C1_0 C -0.2242121264 0.7328660724 -0.5653404988 C4 -0.1639421000 3 C10_0 C -0.2064749361 0.9408027942 -0.7284157493 C3 -0.1193350000 2 C2_0 C -0.0916733669 0.6162663724 -0.8192548002 C3 0.4659746000 2 H0_0 H -0.1207638487 0.8380419018 -0.8961679354 H 0.3325750000 0 C0_0 C -0.1775300325 1.1014299944 -0.8835696069 C2 0.5043514000 1 H1_0 H -0.2275478252 0.4574948000 -0.5499489935 H 0.0677642000 0 H2_0 H -0.2482745288 0.8424260323 -0.5719517854 H 0.0677642000 0 H3_0 H -0.2153439170 0.8542369555 -0.5080701013 H 0.0677642000 0 H8_0 H -0.2304038766 1.0446159775 -0.7358639686 H 0.1201610000 0 C3_0 C -0.0659124002 0.5726175239 -0.8957635881 C3 -0.3694294000 2 C7_0 C -0.0848993590 0.5033662652 -0.7351069495 C3 -0.1393062000 2 N2_0 N -0.1764206013 1.2308825523 -0.9543357038 N -0.4826460000 1 N1_0 N -0.0685297282 0.6961561498 -0.9839691476 N 0.6580224000 2 C4_0 C -0.0360948324 0.4114236213 -0.8864206683 C3 -0.0094750000 2 C6_0 C -0.0552606499 0.3471708645 -0.7274266126 C3 -0.1201610000 2 H7_0 H -0.1026692745 0.5459414836 -0.6738327142 H 0.1201610000 0 O0_0 O -0.0945111104 0.8519279190 -0.9962267723 O1 -0.3770620000 2 O1_0 O -0.0449732424 0.6529345942 -1.0470488838 O1 -0.3770620000 2 C5_0 C -0.0306923150 0.2968483234 -0.8034257772 C3 -0.1201610000 2 H4_0 H -0.0173163110 0.3801770612 -0.9460053973 H 0.1201610000 0 H6_0 H -0.0512167682 0.2646841058 -0.6610220493 H 0.1201610000 0 H5_0 H -0.0074805144 0.1716225843 -0.7976266959 H 0.1201610000 0 H5_1 H -0.2547714458 0.4879928986 -0.7799455396 H 0.1201610000 0 C5_1 C -0.2791214574 0.5330041615 -0.7967482117 C3 -0.1201610000 2 C4_1 C -0.2854005290 0.4490407596 -0.8812346900 C3 -0.0094750000 2 C6_1 C -0.3041698332 0.6842592600 -0.7337338064 C3 -0.1201610000 2 C3_1 C -0.3164429010 0.5159870333 -0.9045592126 C3 -0.3694294000 2 H4_1 H -0.2666704600 0.3310041589 -0.9316951411 H 0.1201610000 0 C7_1 C -0.3350571594 0.7469974271 -0.7548374695 C3 -0.1393062000 2 H6_1 H -0.2995333107 0.7574410120 -0.6672698331 H 0.1201610000 0 N1_1 N -0.3206439126 0.4264927230 -0.9944499819 N 0.6580224000 2 C2_1 C -0.3423873367 0.6655789652 -0.8406461565 C3 0.4659746000 2 H7_1 H -0.3535293284 0.8727968968 -0.7049630319 H 0.1201610000 0 O0_1 O -0.3465372024 0.5202020529 -1.0224981977 O1 -0.3770620000 2 O1_1 O -0.2985161924 0.2597564736 -1.0431644404 O1 -0.3770620000 2 N0_1 N -0.3727972208 0.7285604302 -0.8630977623 N -0.5066723000 2 C8_1 C -0.4023069022 0.7950104435 -0.8075333773 C3 0.4517458000 2 H0_1 H -0.3730563500 0.6903202061 -0.9309043184 H 0.3325750000 0 S0_1 S -0.4123538443 0.6762404879 -0.6954075323 S2 -0.0456008000 3 C9_1 C -0.4297256967 0.9373151700 -0.8377277696 C3 -0.4854364000 2 C11_1 C -0.4529323415 0.8124874826 -0.6883461046 C3 0.0995224000 2 C0_1 C -0.4284466462 1.0709403838 -0.9251837486 C2 0.5043514000 1 C10_1 C -0.4583642939 0.9423400227 -0.7690068895 C3 -0.1193350000 2 C1_1 C -0.4765974382 0.7932561546 -0.6016673964 C4 -0.1639421000 3 N2_1 N -0.4273461202 1.1898778728 -0.9971220404 N -0.4826460000 1 H8_1 H -0.4819345927 1.0485002441 -0.7789512795 H 0.1201610000 0 H1_1 H -0.4818288804 0.5261708313 -0.5798228634 H 0.0677642000 0 H2_1 H -0.4665531899 0.9248051428 -0.5477355170 H 0.0677642000 0 H3_1 H -0.4999299588 0.9173151387 -0.6094881803 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_706 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 15.0627318668 _cell_length_b 3.9055763909 _cell_length_c 20.1839642572 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5677066198 0.9083483595 0.2391027187 S2 -0.0456008000 3 C8_0 C -0.6739447201 1.0494691457 0.2561382224 C3 0.4517458000 2 C11_0 C -0.5742544301 1.0336429919 0.1565830141 C3 0.0995224000 2 N0_0 N -0.7199373881 1.0205618848 0.3145205432 N -0.5066723000 2 C9_0 C -0.7119569508 1.1982946449 0.1995091714 C3 -0.4854364000 2 C1_0 C -0.4986736429 0.9747725171 0.1104600006 C4 -0.1639421000 3 C10_0 C -0.6545206293 1.1829820453 0.1433873458 C3 -0.1193350000 2 C2_0 C -0.6985629952 0.8771766144 0.3742799531 C3 0.4659746000 2 H0_0 H -0.7852834747 1.1051034674 0.3140018330 H 0.3325750000 0 C0_0 C -0.7964488011 1.3521072904 0.2007113262 C2 0.5043514000 1 H1_0 H -0.5156284148 1.0750449613 0.0613677676 H 0.0677642000 0 H2_0 H -0.4840923496 0.7004749251 0.1055577376 H 0.0677642000 0 H3_0 H -0.4380324247 1.0998435744 0.1285631172 H 0.0677642000 0 H8_0 H -0.6722606463 1.2811028862 0.0947560643 H 0.1201610000 0 C3_0 C -0.7648272167 0.8492909956 0.4250993635 C3 -0.3694294000 2 C7_0 C -0.6130429480 0.7505693273 0.3896542453 C3 -0.1393062000 2 N2_0 N -0.8660474771 1.4853278662 0.2039623850 N -0.4826460000 1 N1_0 N -0.8537263451 0.9725128443 0.4170434023 N 0.6580224000 2 C4_0 C -0.7443772983 0.7005315611 0.4866575504 C3 -0.0094750000 2 C6_0 C -0.5947579610 0.6017797906 0.4503420015 C3 -0.1201610000 2 H7_0 H -0.5590480535 0.7748026158 0.3541826691 H 0.1201610000 0 O0_0 O -0.9087378367 0.9234400300 0.4622871255 O1 -0.3770620000 2 O1_0 O -0.8748961047 1.1316827482 0.3646677523 O1 -0.3770620000 2 C5_0 C -0.6604687344 0.5752857990 0.4995517607 C3 -0.1201610000 2 H4_0 H -0.7970715696 0.6914773800 0.5234501179 H 0.1201610000 0 H6_0 H -0.5278280634 0.5070753916 0.4595077639 H 0.1201610000 0 H5_0 H -0.6455284971 0.4600422662 0.5473815737 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_707 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.8356354494 _cell_length_b 3.8831220948 _cell_length_c 30.9073861190 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.0842937781 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1747975260 0.5551882269 0.7384949471 S2 -0.0456008000 3 C8_0 C 0.1973492171 0.4378124085 0.6949694554 C3 0.4517458000 2 C11_0 C 0.0932485950 0.3951602674 0.7025825177 C3 0.0995224000 2 N0_0 N 0.2574784978 0.5063457061 0.6968431432 N -0.5066723000 2 C9_0 C 0.1431742365 0.2701507118 0.6543133916 C3 -0.4854364000 2 C1_0 C 0.0441236393 0.4256467522 0.7207749474 C4 -0.1639421000 3 C10_0 C 0.0843747940 0.2507517911 0.6593127284 C3 -0.1193350000 2 C2_0 C 0.3150680488 0.6679807927 0.7324114697 C3 0.4659746000 2 H0_0 H 0.2602877459 0.4504025486 0.6651129996 H 0.3325750000 0 C0_0 C 0.1475962536 0.1312866271 0.6140053410 C2 0.5043514000 1 H1_0 H 0.0655558771 0.3189689355 0.7586220197 H 0.0677642000 0 H2_0 H -0.0025190283 0.2853085451 0.6957474546 H 0.0677642000 0 H3_0 H 0.0307954453 0.6955366524 0.7223327909 H 0.0677642000 0 H8_0 H 0.0374596422 0.1295955546 0.6315534307 H 0.1201610000 0 C3_0 C 0.3679605271 0.7533155208 0.7220526995 C3 -0.3694294000 2 C7_0 C 0.3259213054 0.7582680106 0.7801728632 C3 -0.1393062000 2 N2_0 N 0.1517987532 0.0098765673 0.5809465929 N -0.4826460000 1 N1_0 N 0.3646444773 0.6685279675 0.6756721724 N 0.6580224000 2 C4_0 C 0.4267180861 0.9240460337 0.7579189473 C3 -0.0094750000 2 C6_0 C 0.3841197495 0.9268555984 0.8148619824 C3 -0.1201610000 2 H7_0 H 0.2892110992 0.6882037520 0.7912503754 H 0.1201610000 0 O0_0 O 0.3149398159 0.4955651444 0.6431482785 O1 -0.3770620000 2 O1_0 O 0.4111334710 0.7641698852 0.6683886349 O1 -0.3770620000 2 C5_0 C 0.4350847609 1.0124657867 0.8039457612 C3 -0.1201610000 2 H4_0 H 0.4651639576 0.9845940808 0.7481731553 H 0.1201610000 0 H6_0 H 0.3896831119 0.9913103056 0.8510475597 H 0.1201610000 0 H5_0 H 0.4806740220 1.1476974627 0.8309074815 H 0.1201610000 0 N2_1 N 0.1526704691 0.0045944179 0.8231331277 N -0.4826460000 1 C0_1 C 0.1501982230 -0.0362622298 0.8597507612 C2 0.5043514000 1 C9_1 C 0.1485521029 -0.0905206579 0.9041389460 C3 -0.4854364000 2 C8_1 C 0.2026625360 -0.2416039176 0.9467069395 C3 0.4517458000 2 C10_1 C 0.0932044708 -0.0058816568 0.9113138964 C3 -0.1193350000 2 S0_1 S 0.1836565499 -0.2735162116 0.9940876110 S2 -0.0456008000 3 N0_1 N 0.2607325563 -0.3437340794 0.9476355512 N -0.5066723000 2 C11_1 C 0.1038318606 -0.0916093713 0.9576330515 C3 0.0995224000 2 H8_1 H 0.0471835094 0.1178875726 0.8828681667 H 0.1201610000 0 C2_1 C 0.3184439721 -0.5017366393 0.9834982269 C3 0.4659746000 2 H0_1 H 0.2632357372 -0.2981932066 0.9154760236 H 0.3325750000 0 C1_1 C 0.0571433264 -0.0401489012 0.9776605206 C4 -0.1639421000 3 C3_1 C 0.3716402142 -0.5824428044 0.9732266991 C3 -0.3694294000 2 C7_1 C 0.3292559355 -0.5936487096 1.0311891089 C3 -0.1393062000 2 H1_1 H 0.0429411377 -0.2853925220 0.9876048314 H 0.0677642000 0 H2_1 H 0.0805869214 0.1192058721 1.0116040836 H 0.0677642000 0 H3_1 H 0.0108121111 0.0874461163 0.9491685834 H 0.0677642000 0 N1_1 N 0.3674076829 -0.5086061475 0.9262124434 N 0.6580224000 2 C4_1 C 0.4317460176 -0.7379104322 1.0098920227 C3 -0.0094750000 2 C6_1 C 0.3886649511 -0.7502735094 1.0665366680 C3 -0.1201610000 2 H7_1 H 0.2906690973 -0.5409552712 1.0410823301 H 0.1201610000 0 O0_1 O 0.3163423127 -0.3477607477 0.8927476189 O1 -0.3770620000 2 O1_1 O 0.4142355533 -0.6022362985 0.9191851123 O1 -0.3770620000 2 C5_1 C 0.4407860892 -0.8209890977 1.0562502828 C3 -0.1201610000 2 H4_1 H 0.4709114754 -0.7865551537 1.0005229268 H 0.1201610000 0 H6_1 H 0.3941837889 -0.8189615265 1.1025736471 H 0.1201610000 0 H5_1 H 0.4877648788 -0.9411522734 1.0840216313 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_708 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.1577693416 _cell_length_b 8.7943582167 _cell_length_c 18.9090581595 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4998005572 0.5508004924 0.9737570421 S2 -0.0456008000 3 C8_0 C 0.5575821451 0.3649235890 0.9528357538 C3 0.4517458000 2 C11_0 C 0.4979226841 0.6063311327 0.8853978832 C3 0.0995224000 2 N0_0 N 0.5670916819 0.2444001818 0.9989501550 N -0.5066723000 2 C9_0 C 0.5766366191 0.3488345894 0.8794426175 C3 -0.4854364000 2 C1_0 C 0.4536175716 0.7657739673 0.8649385976 C4 -0.1639421000 3 C10_0 C 0.5402489520 0.4867630091 0.8420657509 C3 -0.1193350000 2 C2_0 C 0.5890773900 0.2414291285 1.0709437418 C3 0.4659746000 2 H0_0 H 0.5461013102 0.1364180282 0.9786610417 H 0.3325750000 0 C0_0 C 0.6245987673 0.2103238443 0.8466957208 C2 0.5043514000 1 H1_0 H 0.3224851434 0.8042846701 0.8891961617 H 0.0677642000 0 H2_0 H 0.4381528637 0.7709741064 0.8072983646 H 0.0677642000 0 H3_0 H 0.5641318500 0.8454973956 0.8805241245 H 0.0677642000 0 H8_0 H 0.5398206142 0.4956592864 0.7846956187 H 0.1201610000 0 C3_0 C 0.5671984990 0.1025091324 1.1097334287 C3 -0.3694294000 2 C7_0 C 0.6364890061 0.3723403782 1.1102260740 C3 -0.1393062000 2 N2_0 N 0.6656635510 0.0956065480 0.8192823996 N -0.4826460000 1 N1_0 N 0.5182336368 -0.0386713230 1.0762667170 N 0.6580224000 2 C4_0 C 0.5936156292 0.0990003626 1.1833341262 C3 -0.0094750000 2 C6_0 C 0.6588443847 0.3665430997 1.1828283976 C3 -0.1201610000 2 H7_0 H 0.6596939280 0.4792128995 1.0826589324 H 0.1201610000 0 O0_0 O 0.4923471968 -0.1541381088 1.1130988995 O1 -0.3770620000 2 O1_0 O 0.5016061597 -0.0428700639 1.0095453301 O1 -0.3770620000 2 C5_0 C 0.6375241147 0.2296822071 1.2202497581 C3 -0.1201610000 2 H4_0 H 0.5819870119 -0.0098284619 1.2101938006 H 0.1201610000 0 H6_0 H 0.6959046893 0.4706016034 1.2107960269 H 0.1201610000 0 H5_0 H 0.6571653927 0.2254295466 1.2772827682 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_709 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.4512579153 _cell_length_b 16.3301409728 _cell_length_c 16.8487335489 _cell_angle_alpha 90.0000000000 _cell_angle_beta 150.4202870639 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9359020875 0.5726000578 -0.8441940929 S2 -0.0456008000 3 C8_0 C -0.9061035418 0.6770076527 -0.8234183018 C3 0.4517458000 2 C11_0 C -1.1019686140 0.5840620999 -0.9358171195 C3 0.0995224000 2 N0_0 N -0.7934008264 0.7175074705 -0.7638597292 N -0.5066723000 2 C9_0 C -1.0211609654 0.7190134547 -0.8841773934 C3 -0.4854364000 2 C1_0 C -1.1930714660 0.5124624520 -0.9890377606 C4 -0.1639421000 3 C10_0 C -1.1314196629 0.6649877348 -0.9482674792 C3 -0.1193350000 2 C2_0 C -0.6750117818 0.6907727035 -0.7047551760 C3 0.4659746000 2 H0_0 H -0.7982569444 0.7811007304 -0.7674383312 H 0.3325750000 0 C0_0 C -1.0266453800 0.8050360352 -0.8843660435 C2 0.5043514000 1 H1_0 H -1.3022116749 0.5348287167 -1.0617205192 H 0.0677642000 0 H2_0 H -1.1299873633 0.4779878225 -0.8863107192 H 0.0677642000 0 H3_0 H -1.2199115792 0.4695189495 -1.0613634685 H 0.0677642000 0 H8_0 H -1.2302193802 0.6851457102 -1.0023382064 H 0.1201610000 0 C3_0 C -0.5851607711 0.7489956292 -0.6681907058 C3 -0.3694294000 2 C7_0 C -0.6340611549 0.6073424933 -0.6763347659 C3 -0.1393062000 2 N2_0 N -1.0307846410 0.8767006504 -0.8851567171 N -0.4826460000 1 N1_0 N -0.6126821557 0.8355337808 -0.6892214625 N 0.6580224000 2 C4_0 C -0.4647872393 0.7228844016 -0.6101863381 C3 -0.0094750000 2 C6_0 C -0.5141859607 0.5830334640 -0.6177313052 C3 -0.1201610000 2 H7_0 H -0.6954723632 0.5608344796 -0.6977295727 H 0.1201610000 0 O0_0 O -0.7123063281 0.8634586830 -0.7307642399 O1 -0.3770620000 2 O1_0 O -0.5375330098 0.8818400973 -0.6662090087 O1 -0.3770620000 2 C5_0 C -0.4293242982 0.6408295327 -0.5853891913 C3 -0.1201610000 2 H4_0 H -0.4016412283 0.7696949987 -0.5859886856 H 0.1201610000 0 H6_0 H -0.4867149495 0.5179919700 -0.5977537957 H 0.1201610000 0 H5_0 H -0.3356215523 0.6211575052 -0.5398867968 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_710 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 14.9187512031 _cell_length_b 20.7671092954 _cell_length_c 3.8816308698 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1735669756 0.8409541315 0.7967499785 S2 -0.0456008000 3 C8_0 C 0.0690687461 0.8251395478 0.6243317630 C3 0.4517458000 2 C11_0 C 0.1609792191 0.9238172624 0.7506660198 C3 0.0995224000 2 N0_0 N 0.0294884710 0.7663936184 0.5714237325 N -0.5066723000 2 C9_0 C 0.0264678438 0.8829452403 0.5328634218 C3 -0.4854364000 2 C1_0 C 0.2329006748 0.9686743369 0.8653986649 C4 -0.1639421000 3 C10_0 C 0.0798205641 0.9383116215 0.6058328857 C3 -0.1193350000 2 C2_0 C 0.0570960367 0.7047217561 0.6362250459 C3 0.4659746000 2 H0_0 H -0.0338816895 0.7668084223 0.4601350837 H 0.3325750000 0 C0_0 C -0.0591141227 0.8841174611 0.3804930750 C2 0.5043514000 1 H1_0 H 0.2154196462 1.0179941800 0.7901848183 H 0.0677642000 0 H2_0 H 0.2982004755 0.9556797998 0.7548167893 H 0.0677642000 0 H3_0 H 0.2404406172 0.9674125060 1.1464990416 H 0.0677642000 0 H8_0 H 0.0587958609 0.9873232409 0.5489441507 H 0.1201610000 0 C3_0 C -0.0002183754 0.6515457005 0.5500135023 C3 -0.3694294000 2 C7_0 C 0.1409490813 0.6895254482 0.7851964050 C3 -0.1393062000 2 N2_0 N -0.1300202686 0.8838336028 0.2509070170 N -0.4826460000 1 N1_0 N -0.0848368237 0.6596552850 0.3802667376 N 0.6580224000 2 C4_0 C 0.0262838491 0.5879563226 0.6211256712 C3 -0.0094750000 2 C6_0 C 0.1661972914 0.6265199756 0.8489081366 C3 -0.1201610000 2 H7_0 H 0.1878121442 0.7277376482 0.8505870213 H 0.1201610000 0 O0_0 O -0.1123409012 0.7158448100 0.3082694609 O1 -0.3770620000 2 O1_0 O -0.1296152321 0.6110868514 0.3010677628 O1 -0.3770620000 2 C5_0 C 0.1083496155 0.5751617348 0.7700998192 C3 -0.1201610000 2 H4_0 H -0.0198420598 0.5495294081 0.5526701112 H 0.1201610000 0 H6_0 H 0.2319091387 0.6176736193 0.9625280661 H 0.1201610000 0 H5_0 H 0.1281953263 0.5256472293 0.8216390216 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_711 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 19.7999855501 _cell_length_b 8.0170730325 _cell_length_c 15.4275969929 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.6903108089 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6408138168 0.9756767145 -1.0005401091 S2 -0.0456008000 3 C8_0 C 0.6545003217 1.1798264966 -1.0348465966 C3 0.4517458000 2 C11_0 C 0.5634642252 1.0225074565 -0.9318529897 C3 0.0995224000 2 N0_0 N 0.7095952359 1.2422703175 -1.0922139153 N -0.5066723000 2 C9_0 C 0.5992714125 1.2798587141 -0.9950805635 C3 -0.4854364000 2 C1_0 C 0.5243148810 0.8902612361 -0.8761771505 C4 -0.1639421000 3 C10_0 C 0.5483014989 1.1882334129 -0.9370507054 C3 -0.1193350000 2 C2_0 C 0.7667154284 1.1671969810 -1.1393187216 C3 0.4659746000 2 H0_0 H 0.7095994956 1.3694901666 -1.1046880379 H 0.3325750000 0 C0_0 C 0.5949545247 1.4511378460 -1.0131778472 C2 0.5043514000 1 H1_0 H 0.5242972784 0.7724933684 -0.9123966573 H 0.0677642000 0 H2_0 H 0.4710532251 0.9308792480 -0.8543641008 H 0.0677642000 0 H3_0 H 0.5469603777 0.8662461643 -0.8172305277 H 0.0677642000 0 H8_0 H 0.5012428843 1.2453660771 -0.9027727918 H 0.1201610000 0 C3_0 C 0.8170915290 1.2646474743 -1.1961943921 C3 -0.3694294000 2 C7_0 C 0.7795983463 0.9940679117 -1.1359556268 C3 -0.1393062000 2 N2_0 N 0.5918421076 1.5932590111 -1.0297267295 N -0.4826460000 1 N1_0 N 0.8109594988 1.4412275360 -1.2060732470 N 0.6580224000 2 C4_0 C 0.8757688638 1.1892645014 -1.2453096531 C3 -0.0094750000 2 C6_0 C 0.8377199364 0.9225694822 -1.1850705896 C3 -0.1201610000 2 H7_0 H 0.7429416406 0.9127390285 -1.0954005328 H 0.1201610000 0 O0_0 O 0.8561802772 1.5183824525 -1.2577599719 O1 -0.3770620000 2 O1_0 O 0.7598413790 1.5173018750 -1.1623321943 O1 -0.3770620000 2 C5_0 C 0.8866027920 1.0199140556 -1.2400187504 C3 -0.1201610000 2 H4_0 H 0.9115717001 1.2693710490 -1.2878602259 H 0.1201610000 0 H6_0 H 0.8441430883 0.7878996199 -1.1821087134 H 0.1201610000 0 H5_0 H 0.9318447801 0.9625908907 -1.2793038335 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_712 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1739075563 _cell_length_b 8.0886149414 _cell_length_c 21.1612935442 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.7432086812 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5183809925 0.4468443533 -0.8752540732 S2 -0.0456008000 3 C8_0 C 0.4662513038 0.6514558026 -0.8550163519 C3 0.4517458000 2 C11_0 C 0.6713899823 0.4966848287 -0.9502829044 C3 0.0995224000 2 N0_0 N 0.3491126721 0.7106869524 -0.7983267024 N -0.5066723000 2 C9_0 C 0.5606617210 0.7546057785 -0.9063633519 C3 -0.4854364000 2 C1_0 C 0.7770236788 0.3651120966 -0.9940892303 C4 -0.1639421000 3 C10_0 C 0.6769506766 0.6640180742 -0.9596456570 C3 -0.1193350000 2 C2_0 C 0.2406022385 0.6325759595 -0.7443222660 C3 0.4659746000 2 H0_0 H 0.3321059851 0.8379327845 -0.7944362754 H 0.3325750000 0 C0_0 C 0.5365270309 0.9273535277 -0.9061780151 C2 0.5043514000 1 H1_0 H 0.8753958164 0.2973669853 -0.9709131305 H 0.0677642000 0 H2_0 H 0.8613648337 0.4209235314 -1.0393755651 H 0.0677642000 0 H3_0 H 0.6779304459 0.2736896479 -1.0060201565 H 0.0677642000 0 H8_0 H 0.7603065798 0.7232883285 -1.0036792397 H 0.1201610000 0 C3_0 C 0.1166297957 0.7271380945 -0.6934404137 C3 -0.3694294000 2 C7_0 C 0.2398945883 0.4592977179 -0.7352864662 C3 -0.1393062000 2 N2_0 N 0.5131514535 1.0706486057 -0.9065396810 N -0.4826460000 1 N1_0 N 0.1087931702 0.9036554681 -0.6943071595 N 0.6580224000 2 C4_0 C -0.0049544304 0.6482146756 -0.6395879172 C3 -0.0094750000 2 C6_0 C 0.1220426196 0.3845834330 -0.6811599957 C3 -0.1201610000 2 H7_0 H 0.3320550160 0.3808304873 -0.7716166130 H 0.1201610000 0 O0_0 O -0.0032523559 0.9782835371 -0.6486243626 O1 -0.3770620000 2 O1_0 O 0.2170730189 0.9825258488 -0.7410016763 O1 -0.3770620000 2 C5_0 C -0.0030621118 0.4788098804 -0.6329753638 C3 -0.1201610000 2 H4_0 H -0.1022833727 0.7257854830 -0.6043581548 H 0.1201610000 0 H6_0 H 0.1244766714 0.2503785670 -0.6769733660 H 0.1201610000 0 H5_0 H -0.0987148466 0.4190541402 -0.5912582611 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_713 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2786701090 _cell_length_b 28.5152196853 _cell_length_c 12.1076428936 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.4303505806 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5660090154 0.2135648759 0.8345872444 S2 -0.0456008000 3 C8_0 C -0.7130786163 0.1650755038 0.7943497470 C3 0.4517458000 2 C11_0 C -0.4793495283 0.1959265204 0.9779416101 C3 0.0995224000 2 N0_0 N -0.8278195736 0.1540248624 0.6850998058 N -0.5066723000 2 C9_0 C -0.6938088815 0.1360865495 0.8910609815 C3 -0.4854364000 2 C1_0 C -0.3426780344 0.2260037167 1.0661124118 C4 -0.1639421000 3 C10_0 C -0.5594739249 0.1540297888 0.9939787568 C3 -0.1193350000 2 C2_0 C -0.8952512195 0.1807144598 0.5871122630 C3 0.4659746000 2 H0_0 H -0.8916030242 0.1212312304 0.6741485767 H 0.3325750000 0 C0_0 C -0.8006288070 0.0948257378 0.8894196397 C2 0.5043514000 1 H1_0 H -0.1920005453 0.2164035556 1.0768128995 H 0.0677642000 0 H2_0 H -0.3701755115 0.2216812296 1.1498561662 H 0.0677642000 0 H3_0 H -0.3594341583 0.2632404940 1.0426738451 H 0.0677642000 0 H8_0 H -0.5299388110 0.1371270734 1.0779654370 H 0.1201610000 0 C3_0 C -1.0270523311 0.1612335648 0.4842495804 C3 -0.3694294000 2 C7_0 C -0.8425585286 0.2281540742 0.5811319529 C3 -0.1393062000 2 N2_0 N -0.8874695087 0.0605554230 0.8931469110 N -0.4826460000 1 N1_0 N -1.1000486960 0.1142375555 0.4785730265 N 0.6580224000 2 C4_0 C -1.0951148800 0.1883020887 0.3830332640 C3 -0.0094750000 2 C6_0 C -0.9131281610 0.2541316519 0.4808283537 C3 -0.1201610000 2 H7_0 H -0.7474142427 0.2454204469 0.6568677673 H 0.1201610000 0 O0_0 O -1.0409095902 0.0875876621 0.5658415225 O1 -0.3770620000 2 O1_0 O -1.2201936055 0.1003543628 0.3877798745 O1 -0.3770620000 2 C5_0 C -1.0390860613 0.2344106083 0.3800981368 C3 -0.1201610000 2 H4_0 H -1.1950499751 0.1716580634 0.3081418423 H 0.1201610000 0 H6_0 H -0.8699201782 0.2907306613 0.4809540614 H 0.1201610000 0 H5_0 H -1.0940250569 0.2556847479 0.3024738064 H 0.1201610000 0 O1_1 O -0.6068540706 0.3216388361 0.7491155441 O1 -0.3770620000 2 N1_1 N -0.6101608367 0.3451868031 0.8354696807 N 0.6580224000 2 O0_1 O -0.5210935405 0.3317298283 0.9372074364 O1 -0.3770620000 2 C3_1 C -0.7152589242 0.3883048453 0.8188288467 C3 -0.3694294000 2 C2_1 C -0.7025384895 0.4207993406 0.9113894936 C3 0.4659746000 2 C4_1 C -0.8284921905 0.3984880663 0.7050272163 C3 -0.0094750000 2 N0_1 N -0.5904457827 0.4105978938 1.0214296701 N -0.5066723000 2 C7_1 C -0.8074399522 0.4630342291 0.8817355582 C3 -0.1393062000 2 C5_1 C -0.9276456940 0.4402281677 0.6795958600 C3 -0.1201610000 2 H4_1 H -0.8332741345 0.3725548040 0.6383867883 H 0.1201610000 0 C8_1 C -0.5458031034 0.4362585550 1.1217084892 C3 0.4517458000 2 H0_1 H -0.5261433736 0.3779669642 1.0255016080 H 0.3325750000 0 C6_1 C -0.9155470481 0.4725327954 0.7691589892 C3 -0.1201610000 2 H7_1 H -0.8034556588 0.4893934980 0.9472150223 H 0.1201610000 0 H5_1 H -1.0100389727 0.4484716332 0.5907566435 H 0.1201610000 0 S0_1 S -0.6482789125 0.4886316402 1.1436082813 S2 -0.0456008000 3 C9_1 C -0.4088998541 0.4216614421 1.2245421760 C3 -0.4854364000 2 H6_1 H -0.9904450158 0.5059645674 0.7493745155 H 0.1201610000 0 C11_1 C -0.5122069518 0.4914358821 1.2881028134 C3 0.0995224000 2 C0_1 C -0.3053363935 0.3794407888 1.2314197406 C2 0.5043514000 1 C10_1 C -0.3916281188 0.4536228647 1.3179351822 C3 -0.1193350000 2 C1_1 C -0.5411332320 0.5312751915 1.3608836401 C4 -0.1639421000 3 N2_1 N -0.2246573474 0.3437209874 1.2337175260 N -0.4826460000 1 H8_1 H -0.2901565091 0.4484752737 1.4034854736 H 0.1201610000 0 H1_1 H -0.6660603317 0.5248800413 1.3922171038 H 0.0677642000 0 H2_1 H -0.4133717741 0.5355454891 1.4360769436 H 0.0677642000 0 H3_1 H -0.5677294914 0.5642584122 1.3119010941 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_714 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.8516826026 _cell_length_b 4.0037023628 _cell_length_c 28.8177433579 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.5376231964 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6384232320 0.6197229325 0.9553442661 S2 -0.0456008000 3 C8_0 C 0.6533999976 0.5711434951 1.0187383531 C3 0.4517458000 2 C11_0 C 0.5647069552 0.4180898516 0.9341440264 C3 0.0995224000 2 N0_0 N 0.7065933055 0.6780372212 1.0601308437 N -0.5066723000 2 C9_0 C 0.6022716337 0.3976529363 1.0229196744 C3 -0.4854364000 2 C1_0 C 0.5249143584 0.3702241656 0.8785152376 C4 -0.1639421000 3 C10_0 C 0.5523319503 0.3147976063 0.9743785079 C3 -0.1193350000 2 C2_0 C 0.7597536956 0.8547858613 1.0639034446 C3 0.4659746000 2 H0_0 H 0.7089748904 0.6193294489 1.0959422866 H 0.3325750000 0 C0_0 C 0.6018518700 0.3028026500 1.0698371399 C2 0.5043514000 1 H1_0 H 0.5513314401 0.2271396859 0.8607463629 H 0.0677642000 0 H2_0 H 0.5109500949 0.6099936960 0.8582921461 H 0.0677642000 0 H3_0 H 0.4807321434 0.2361465741 0.8732028981 H 0.0677642000 0 H8_0 H 0.5089868392 0.1794023082 0.9696577568 H 0.1201610000 0 C3_0 C 0.8093249690 0.9329150266 1.1131658520 C3 -0.3694294000 2 C7_0 C 0.7692171383 0.9697255384 1.0211478167 C3 -0.1393062000 2 N2_0 N 0.6012154480 0.2163336100 1.1084831827 N -0.4826460000 1 N1_0 N 0.8069540824 0.8296501205 1.1600057556 N 0.6580224000 2 C4_0 C 0.8643811018 1.1124871083 1.1177305934 C3 -0.0094750000 2 C6_0 C 0.8239297691 1.1444472243 1.0266141397 C3 -0.1201610000 2 H7_0 H 0.7334217364 0.9234823842 0.9826269276 H 0.1201610000 0 O0_0 O 0.8516505370 0.9085918670 1.2014069618 O1 -0.3770620000 2 O1_0 O 0.7596003813 0.6565718992 1.1584603344 O1 -0.3770620000 2 C5_0 C 0.8722562466 1.2159833427 1.0750487728 C3 -0.1201610000 2 H4_0 H 0.9000144291 1.1643410444 1.1561240109 H 0.1201610000 0 H6_0 H 0.8290040772 1.2286502468 0.9926279400 H 0.1201610000 0 H5_0 H 0.9148186606 1.3536502044 1.0782271750 H 0.1201610000 0 O0_1 O 0.6696234923 1.1244331112 0.8771411099 O1 -0.3770620000 2 N1_1 N 0.7090472504 1.3222605545 0.8723503939 N 0.6580224000 2 O1_1 O 0.7594019369 1.4099878221 0.9105667655 O1 -0.3770620000 2 C3_1 C 0.6977903209 1.4476467556 0.8228867880 C3 -0.3694294000 2 C2_1 C 0.7449482613 1.6388296076 0.8134444676 C3 0.4659746000 2 C4_1 C 0.6389707861 1.3594458127 0.7827224156 C3 -0.0094750000 2 N0_1 N 0.8009322253 1.7342416805 0.8532829877 N -0.5066723000 2 C7_1 C 0.7301813989 1.7171990770 0.7619658516 C3 -0.1393062000 2 C5_1 C 0.6257809464 1.4488090193 0.7331771652 C3 -0.1201610000 2 H4_1 H 0.6054148588 1.2123150322 0.7921671322 H 0.1201610000 0 C8_1 C 0.8549893072 1.8910681769 0.8545180311 C3 0.4517458000 2 H0_1 H 0.8025226315 1.6509661161 0.8878766376 H 0.3325750000 0 C6_1 C 0.6723044016 1.6251958209 0.7230176145 C3 -0.1201610000 2 H7_1 H 0.7642235370 1.8526297161 0.7516360454 H 0.1201610000 0 H5_1 H 0.5808847514 1.3745756646 0.7019593159 H 0.1201610000 0 S0_1 S 0.8660051473 2.0497943613 0.8030678408 S2 -0.0456008000 3 C9_1 C 0.9106890438 1.9395496050 0.8996755184 C3 -0.4854364000 2 H6_1 H 0.6631696771 1.6891969245 0.6839011293 H 0.1201610000 0 C11_1 C 0.9443958417 2.1735431739 0.8405991341 C3 0.0995224000 2 C0_1 C 0.9159189788 1.8228058251 0.9474654874 C2 0.5043514000 1 C10_1 C 0.9610268984 2.1007799210 0.8909579069 C3 -0.1193350000 2 C1_1 C 0.9834189872 2.3275693427 0.8155718914 C4 -0.1639421000 3 N2_1 N 0.9188355315 1.7187152419 0.9863576099 N -0.4826460000 1 H8_1 H 1.0075045852 2.1583736054 0.9218007051 H 0.1201610000 0 H1_1 H 0.9921101577 2.1506850586 0.7898309681 H 0.0677642000 0 H2_1 H 0.9593750502 2.5467531313 0.7926365785 H 0.0677642000 0 H3_1 H 1.0302981083 2.4039268121 0.8447285965 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_715 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.2745486538 _cell_length_b 8.2330502462 _cell_length_c 7.6212395492 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.1215565230 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1762670326 0.7744884993 0.1341330870 S2 -0.0456008000 3 C8_0 C -0.2015299966 0.9760428400 0.1538982228 C3 0.4517458000 2 C11_0 C -0.0959090327 0.8201381013 -0.0034286656 C3 0.0995224000 2 N0_0 N -0.2616691432 1.0382323851 0.2558405926 N -0.5066723000 2 C9_0 C -0.1493284813 1.0746517555 0.0526937184 C3 -0.4854364000 2 C1_0 C -0.0434534753 0.6901825737 -0.0678347508 C4 -0.1639421000 3 C10_0 C -0.0898947944 0.9834469937 -0.0354885173 C3 -0.1193350000 2 C2_0 C -0.3167244623 0.9667169741 0.3692024508 C3 0.4659746000 2 H0_0 H -0.2654873248 1.1638324716 0.2626138651 H 0.3325750000 0 C0_0 C -0.1546368289 1.2449545421 0.0464769229 C2 0.5043514000 1 H1_0 H -0.0659155248 0.5950482051 -0.1414374208 H 0.0677642000 0 H2_0 H -0.0248817931 0.6301138462 0.0435647181 H 0.0677642000 0 H3_0 H 0.0026219726 0.7440178297 -0.1552148064 H 0.0677642000 0 H8_0 H -0.0439386667 1.0386960791 -0.1187497835 H 0.1201610000 0 C3_0 C -0.3691821275 1.0656911134 0.4785198894 C3 -0.3694294000 2 C7_0 C -0.3259054557 0.7966675867 0.3848568268 C3 -0.1393062000 2 N2_0 N -0.1590151250 1.3868997239 0.0434446331 N -0.4826460000 1 N1_0 N -0.3659532336 1.2393778019 0.4790878679 N 0.6580224000 2 C4_0 C -0.4269371331 0.9938539755 0.5922455897 C3 -0.0094750000 2 C6_0 C -0.3834759278 0.7287425666 0.4969158070 C3 -0.1201610000 2 H7_0 H -0.2883818473 0.7154910138 0.3040091616 H 0.1201610000 0 O0_0 O -0.3167170380 1.3118974985 0.3739929571 O1 -0.3770620000 2 O1_0 O -0.4117069371 1.3177750618 0.5835883308 O1 -0.3770620000 2 C5_0 C -0.4347622645 0.8274338239 0.6009621928 C3 -0.1201610000 2 H4_0 H -0.4653723538 1.0732856470 0.6722870782 H 0.1201610000 0 H6_0 H -0.3885129211 0.5968138933 0.5030131098 H 0.1201610000 0 H5_0 H -0.4802792175 0.7752349441 0.6890697162 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_716 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.9126299677 _cell_length_b 20.1699463808 _cell_length_c 15.0786712428 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.5527759176 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9166192198 0.9234917858 0.0694535143 S2 -0.0456008000 3 C8_0 C -1.0580819021 0.9419303122 0.1754293729 C3 0.4517458000 2 C11_0 C -1.0475031300 0.8412754039 0.0775017375 C3 0.0995224000 2 N0_0 N -1.0251610165 1.0005713029 0.2205968086 N -0.5066723000 2 C9_0 C -1.2115838795 0.8860208603 0.2143949972 C3 -0.4854364000 2 C1_0 C -0.9906736507 0.7942719286 0.0027200196 C4 -0.1639421000 3 C10_0 C -1.1992900537 0.8292785483 0.1579769731 C3 -0.1193350000 2 C2_0 C -0.8771707502 1.0598000476 0.1984462176 C3 0.4659746000 2 H0_0 H -1.1095825369 1.0006744925 0.2860575650 H 0.3325750000 0 C0_0 C -1.3674576280 0.8884990085 0.2987582398 C2 0.5043514000 1 H1_0 H -1.1154171343 0.8118821212 -0.0578980822 H 0.0677642000 0 H2_0 H -1.0921472153 0.7454281793 0.0208121910 H 0.0677642000 0 H3_0 H -0.7172228578 0.7888815518 -0.0125216481 H 0.0677642000 0 H8_0 H -1.3015876726 0.7811047838 0.1766554466 H 0.1201610000 0 C3_0 C -0.8453676454 1.1108606916 0.2641723264 C3 -0.3694294000 2 C7_0 C -0.7494742610 1.0743682905 0.1126556698 C3 -0.1393062000 2 N2_0 N -1.5025445138 0.8927711216 0.3681853252 N -0.4826460000 1 N1_0 N -0.9674755138 1.1034017408 0.3535196028 N 0.6580224000 2 C4_0 C -0.6934035954 1.1720226744 0.2428200368 C3 -0.0094750000 2 C6_0 C -0.5970063818 1.1346572549 0.0935340477 C3 -0.1201610000 2 H7_0 H -0.7759712654 1.0386264179 0.0591256018 H 0.1201610000 0 O0_0 O -0.9130878489 1.1486361344 0.4081478840 O1 -0.3770620000 2 O1_0 O -1.1306282735 1.0515587996 0.3753998700 O1 -0.3770620000 2 C5_0 C -0.5679907559 1.1842128844 0.1585938804 C3 -0.1201610000 2 H4_0 H -0.6820771190 1.2091541080 0.2950033004 H 0.1201610000 0 H6_0 H -0.5017012347 1.1432570021 0.0264287617 H 0.1201610000 0 H5_0 H -0.4507448673 1.2317933980 0.1429941840 H 0.1201610000 0 O1_1 O -0.8648408729 1.0447308294 -0.1262907912 O1 -0.3770620000 2 N1_1 N -1.0195823773 1.0978283991 -0.1462911929 N 0.6580224000 2 O0_1 O -1.0613840752 1.1431207716 -0.0907839751 O1 -0.3770620000 2 C3_1 C -1.1458578287 1.1066762265 -0.2344778962 C3 -0.3694294000 2 C2_1 C -1.1228106294 1.0562105771 -0.3013708781 C3 0.4659746000 2 C4_1 C -1.2920329662 1.1686877599 -0.2535142353 C3 -0.0094750000 2 N0_1 N -0.9837220067 0.9958353845 -0.2812518434 N -0.5066723000 2 C7_1 C -1.2494965266 1.0725864569 -0.3862240801 C3 -0.1393062000 2 C5_1 C -1.4183261321 1.1824519835 -0.3366912219 C3 -0.1201610000 2 H4_1 H -1.2983094049 1.2050551168 -0.2002723078 H 0.1201610000 0 C8_1 C -0.9591570005 0.9377712593 -0.3283095109 C3 0.4517458000 2 H0_1 H -0.8983824085 0.9945763278 -0.2162512203 H 0.3325750000 0 C6_1 C -1.3950309220 1.1337530864 -0.4031857767 C3 -0.1201610000 2 H7_1 H -1.2281327818 1.0374825268 -0.4407339030 H 0.1201610000 0 H5_1 H -1.5318973461 1.2305859307 -0.3505639825 H 0.1201610000 0 S0_1 S -1.1014860747 0.9224018854 -0.4344433620 S2 -0.0456008000 3 C9_1 C -0.8144967878 0.8802687714 -0.2918668877 C3 -0.4854364000 2 H6_1 H -1.4898623955 1.1436725813 -0.4696482803 H 0.1201610000 0 C11_1 C -0.9817832910 0.8394931016 -0.4300415191 C3 0.0995224000 2 C0_1 C -0.6616709706 0.8799054828 -0.2076541205 C2 0.5043514000 1 C10_1 C -0.8333232160 0.8248965435 -0.3505080339 C3 -0.1193350000 2 C1_1 C -1.0443672450 0.7944282779 -0.5063879207 C4 -0.1639421000 3 N2_1 N -0.5292794004 0.8817312999 -0.1382307828 N -0.4826460000 1 H8_1 H -0.7388182465 0.7757367894 -0.3342013765 H 0.1201610000 0 H1_1 H -0.9473804496 0.7448609431 -0.4908023133 H 0.0677642000 0 H2_1 H -0.9188640543 0.8129683501 -0.5668944629 H 0.0677642000 0 H3_1 H -1.3186958055 0.7904499009 -0.5202718660 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_717 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.3013316921 _cell_length_b 7.3501175071 _cell_length_c 29.4027589037 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.4473970868 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3769750767 1.1146539517 -0.8454200137 S2 -0.0456008000 3 C8_0 C 0.3625006569 1.0792542052 -0.9019476721 C3 0.4517458000 2 C11_0 C 0.4533551969 1.0725175395 -0.8542318369 C3 0.0995224000 2 N0_0 N 0.3078626192 1.0880329850 -0.9212459679 N -0.5066723000 2 C9_0 C 0.4159634307 1.0358546415 -0.9267143927 C3 -0.4854364000 2 C1_0 C 0.4934938083 1.0824851616 -0.8150578060 C4 -0.1639421000 3 C10_0 C 0.4670267116 1.0326455729 -0.8989435824 C3 -0.1193350000 2 C2_0 C 0.2523549081 1.1427234613 -0.9047017220 C3 0.4659746000 2 H0_0 H 0.3068333645 1.0537398437 -0.9554397744 H 0.3325750000 0 C0_0 C 0.4179733135 0.9965555126 -0.9736910193 C2 0.5043514000 1 H1_0 H 0.4818315161 0.9796353970 -0.7889955529 H 0.0677642000 0 H2_0 H 0.4912264391 1.2166876666 -0.7984728143 H 0.0677642000 0 H3_0 H 0.5401173900 1.0581061984 -0.8269103785 H 0.0677642000 0 H8_0 H 0.5121479425 1.0038945919 -0.9127778659 H 0.1201610000 0 C3_0 C 0.2026909311 1.1453142653 -0.9341461298 C3 -0.3694294000 2 C7_0 C 0.2401208486 1.1984164883 -0.8592274473 C3 -0.1393062000 2 N2_0 N 0.4192246079 0.9622629827 -1.0126686159 N -0.4826460000 1 N1_0 N 0.2073086096 1.0836991067 -0.9802635415 N 0.6580224000 2 C4_0 C 0.1459602345 1.2082260641 -0.9185786120 C3 -0.0094750000 2 C6_0 C 0.1832559658 1.2530949825 -0.8441987520 C3 -0.1201610000 2 H7_0 H 0.2754301403 1.2002296591 -0.8348861012 H 0.1201610000 0 O0_0 O 0.1620277998 1.0837713147 -1.0035665122 O1 -0.3770620000 2 O1_0 O 0.2577417724 1.0286942264 -0.9968441758 O1 -0.3770620000 2 C5_0 C 0.1357690708 1.2600683381 -0.8738452746 C3 -0.1201610000 2 H4_0 H 0.1110176405 1.2150024282 -0.9430899710 H 0.1201610000 0 H6_0 H 0.1758593232 1.2919865667 -0.8087294893 H 0.1201610000 0 H5_0 H 0.0915479885 1.3054913693 -0.8615167646 H 0.1201610000 0 O1_1 O 0.3320198916 1.3307411648 -0.7521493780 O1 -0.3770620000 2 N1_1 N 0.2865472160 1.2840845699 -0.7289780289 N 0.6580224000 2 O0_1 O 0.2357643607 1.2708103554 -0.7467171227 O1 -0.3770620000 2 C3_1 C 0.2911234427 1.2449698681 -0.6815849324 C3 -0.3694294000 2 C2_1 C 0.2409575263 1.1848598635 -0.6531166650 C3 0.4659746000 2 C4_1 C 0.3480130560 1.2701773328 -0.6637501585 C3 -0.0094750000 2 N0_1 N 0.1860294959 1.1611613388 -0.6713098365 N -0.5066723000 2 C7_1 C 0.2521434697 1.1520381753 -0.6068257535 C3 -0.1393062000 2 C5_1 C 0.3570241910 1.2358608883 -0.6184496532 C3 -0.1201610000 2 H4_1 H 0.3838249810 1.3189187454 -0.6869645508 H 0.1201610000 0 C8_1 C 0.1309208086 1.1168418676 -0.6521978235 C3 0.4517458000 2 H0_1 H 0.1878913508 1.1900524199 -0.7058933527 H 0.3325750000 0 C6_1 C 0.3085637237 1.1765918906 -0.5900879379 C3 -0.1201610000 2 H7_1 H 0.2166876663 1.1026981574 -0.5834072713 H 0.1201610000 0 H5_1 H 0.4011609631 1.2528158185 -0.6046639825 H 0.1201610000 0 S0_1 S 0.1145630508 1.0660877707 -0.5957718153 S2 -0.0456008000 3 C9_1 C 0.0784396842 1.1093065381 -0.6769327547 C3 -0.4854364000 2 H6_1 H 0.3152032947 1.1465061545 -0.5544049934 H 0.1201610000 0 C11_1 C 0.0386021971 1.0373596521 -0.6042412628 C3 0.0995224000 2 C0_1 C 0.0776812040 1.1485006111 -0.7238358861 C2 0.5043514000 1 C10_1 C 0.0264269918 1.0644954075 -0.6489596264 C3 -0.1193350000 2 C1_1 C -0.0026576993 0.9930367554 -0.5644733727 C4 -0.1639421000 3 N2_1 N 0.0770769536 1.1840075624 -0.7626752519 N -0.4826460000 1 H8_1 H -0.0182670774 1.0567514882 -0.6623208000 H 0.1201610000 0 H1_1 H 0.0109617543 0.8683990086 -0.5470340233 H 0.0677642000 0 H2_1 H -0.0042460143 1.1036484847 -0.5392208553 H 0.0677642000 0 H3_1 H -0.0482820389 0.9721270453 -0.5757907057 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_718 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.4264261294 _cell_length_b 15.8546576080 _cell_length_c 21.6100939222 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.8475182734 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4281948001 0.1652444016 -0.9225985173 S2 -0.0456008000 3 C8_0 C -1.3074225323 0.0701325630 -0.9065759254 C3 0.4517458000 2 C11_0 C -1.4344887738 0.1657589512 -1.0038633712 C3 0.0995224000 2 N0_0 N -1.2675055950 0.0229119957 -0.8505023654 N -0.5066723000 2 C9_0 C -1.2700821185 0.0415505488 -0.9625806915 C3 -0.4854364000 2 C1_0 C -1.5318480036 0.2348133461 -1.0489859602 C4 -0.1639421000 3 C10_0 C -1.3443992831 0.0963783861 -1.0173235377 C3 -0.1193350000 2 C2_0 C -1.2551335411 0.0449894333 -0.7878898313 C3 0.4659746000 2 H0_0 H -1.2444261946 -0.0409412562 -0.8543940721 H 0.3325750000 0 C0_0 C -1.1709772888 -0.0341175713 -0.9626100296 C2 0.5043514000 1 H1_0 H -1.4976902808 0.2970253291 -1.0260021108 H 0.0677642000 0 H2_0 H -1.6873918707 0.2269018824 -1.0642106174 H 0.0677642000 0 H3_0 H -1.4887496594 0.2326022310 -1.0929669019 H 0.0677642000 0 H8_0 H -1.3284531255 0.0850700350 -1.0648600166 H 0.1201610000 0 C3_0 C -1.2412483148 -0.0187099643 -0.7395184458 C3 -0.3694294000 2 C7_0 C -1.2542841414 0.1296781858 -0.7676527249 C3 -0.1393062000 2 N2_0 N -1.0867987131 -0.0972200595 -0.9602044841 N -0.4826460000 1 N1_0 N -1.2451239010 -0.1072891387 -0.7537676620 N 0.6580224000 2 C4_0 C -1.2249808412 0.0032727443 -0.6749819781 C3 -0.0094750000 2 C6_0 C -1.2391113170 0.1500313419 -0.7039246815 C3 -0.1201610000 2 H7_0 H -1.2600648800 0.1807437600 -0.8018921804 H 0.1201610000 0 O0_0 O -1.2285509736 -0.1307518764 -0.8078840502 O1 -0.3770620000 2 O1_0 O -1.2648410989 -0.1589357562 -0.7131319312 O1 -0.3770620000 2 C5_0 C -1.2230569737 0.0867869628 -0.6567614734 C3 -0.1201610000 2 H4_0 H -1.2090666623 -0.0478655986 -0.6401180024 H 0.1201610000 0 H6_0 H -1.2386560332 0.2165605955 -0.6910749378 H 0.1201610000 0 H5_0 H -1.2077393312 0.1030550842 -0.6063713967 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_719 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8701009726 _cell_length_b 11.7232221110 _cell_length_c 26.0998786615 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.3277603160 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7321193167 0.3740872156 -0.0273423018 S2 -0.0456008000 3 C8_0 C -0.8718647468 0.3886669355 -0.0789093256 C3 0.4517458000 2 C11_0 C -0.7253752084 0.2265031937 -0.0329398542 C3 0.0995224000 2 N0_0 N -0.9361593667 0.4885150397 -0.0985290055 N -0.5066723000 2 C9_0 C -0.9114212796 0.2811102416 -0.0996499242 C3 -0.4854364000 2 C1_0 C -0.6189025229 0.1580419274 0.0037026679 C4 -0.1639421000 3 C10_0 C -0.8275994974 0.1902037866 -0.0727699640 C3 -0.1193350000 2 C2_0 C -0.9310083736 0.5979890117 -0.0803178839 C3 0.4659746000 2 H0_0 H -1.0081881922 0.4830620662 -0.1322142270 H 0.3325750000 0 C0_0 C -1.0215561296 0.2664317824 -0.1424333760 C2 0.5043514000 1 H1_0 H -0.4827068024 0.1651254780 -0.0042275486 H 0.0677642000 0 H2_0 H -0.6550313684 0.0678614940 0.0011035649 H 0.0677642000 0 H3_0 H -0.6364360560 0.1858473230 0.0434494469 H 0.0677642000 0 H8_0 H -0.8460599548 0.1009702097 -0.0827981920 H 0.1201610000 0 C3_0 C -1.0200330435 0.6873738801 -0.1073226432 C3 -0.3694294000 2 C7_0 C -0.8440126952 0.6293113506 -0.0344244904 C3 -0.1393062000 2 N2_0 N -1.1122485245 0.2551236898 -0.1782976421 N -0.4826460000 1 N1_0 N -1.1190947269 0.6671567543 -0.1530927312 N 0.6580224000 2 C4_0 C -1.0176172746 0.8000616757 -0.0887087008 C3 -0.0094750000 2 C6_0 C -0.8447980530 0.7404320893 -0.0167318557 C3 -0.1201610000 2 H7_0 H -0.7774128506 0.5657858129 -0.0112359341 H 0.1201610000 0 O0_0 O -1.1202897389 0.5686070280 -0.1730835814 O1 -0.3770620000 2 O1_0 O -1.2034685830 0.7471313672 -0.1725771483 O1 -0.3770620000 2 C5_0 C -0.9303855828 0.8272908244 -0.0439365408 C3 -0.1201610000 2 H4_0 H -1.0881806616 0.8646413229 -0.1101720912 H 0.1201610000 0 H6_0 H -0.7807498020 0.7600340329 0.0196114516 H 0.1201610000 0 H5_0 H -0.9315163778 0.9141093482 -0.0291824257 H 0.1201610000 0 O1_1 O -0.5948127404 0.4219759675 0.0896138117 O1 -0.3770620000 2 N1_1 N -0.5812124518 0.5182217435 0.1097823788 N 0.6580224000 2 O0_1 O -0.6517654277 0.6051073258 0.0898275873 O1 -0.3770620000 2 C3_1 C -0.4831169806 0.5306616337 0.1564785103 C3 -0.3694294000 2 C2_1 C -0.4438914797 0.6397892239 0.1786529885 C3 0.4659746000 2 C4_1 C -0.4234239945 0.4294719863 0.1796316013 C3 -0.0094750000 2 N0_1 N -0.4987295798 0.7386258653 0.1555792246 N -0.5066723000 2 C7_1 C -0.3461264615 0.6394817617 0.2246849146 C3 -0.1393062000 2 C5_1 C -0.3257318987 0.4326225327 0.2242413912 C3 -0.1201610000 2 H4_1 H -0.4596112873 0.3493533462 0.1614513769 H 0.1201610000 0 C8_1 C -0.4511342051 0.8496991078 0.1637270627 C3 0.4517458000 2 H0_1 H -0.5842693872 0.7226651632 0.1258583886 H 0.3325750000 0 C6_1 C -0.2884675059 0.5388838418 0.2466106879 C3 -0.1201610000 2 H7_1 H -0.3191598416 0.7187780038 0.2448769365 H 0.1201610000 0 H5_1 H -0.2806215800 0.3546712650 0.2427018622 H 0.1201610000 0 S0_1 S -0.2837967397 0.8955448205 0.2024866743 S2 -0.0456008000 3 C9_1 C -0.5243836452 0.9430218714 0.1376594939 C3 -0.4854364000 2 H6_1 H -0.2156829275 0.5431192224 0.2825751698 H 0.1201610000 0 C11_1 C -0.3065911486 1.0365600437 0.1833304340 C3 0.0995224000 2 C0_1 C -0.6646589320 0.9349467092 0.1034922765 C2 0.5043514000 1 C10_1 C -0.4392697821 1.0482343975 0.1489909860 C3 -0.1193350000 2 C1_1 C -0.1917012966 1.1256001113 0.2055229073 C4 -0.1639421000 3 N2_1 N -0.7812632009 0.9318408914 0.0747356905 N -0.4826460000 1 H8_1 H -0.4791441051 1.1295152708 0.1325376074 H 0.1201610000 0 H1_1 H -0.2192229468 1.2075624590 0.1868861134 H 0.0677642000 0 H2_1 H -0.2063203454 1.1361901619 0.2470235283 H 0.0677642000 0 H3_1 H -0.0571363930 1.1061270210 0.1993558507 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_720 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2001624042 _cell_length_b 3.9701248152 _cell_length_c 83.1179538683 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7029633483 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5222670777 0.8712184473 0.9199969435 S2 -0.0456008000 3 C8_0 C -0.3064782029 0.7158744063 0.9251272783 C3 0.4517458000 2 C11_0 C -0.4982913378 0.7466052613 0.9000474254 C3 0.0995224000 2 N0_0 N -0.2211841539 0.7371120923 0.9397906118 N -0.5066723000 2 C9_0 C -0.2215486955 0.5630376378 0.9117391708 C3 -0.4854364000 2 C1_0 C -0.6447721846 0.8227878085 0.8879773669 C4 -0.1639421000 3 C10_0 C -0.3327371894 0.5851264968 0.8976266668 C3 -0.1193350000 2 C2_0 C -0.2755725367 0.8785654941 0.9540837853 C3 0.4659746000 2 H0_0 H -0.0885389858 0.6362739790 0.9406211118 H 0.3325750000 0 C0_0 C -0.0473908431 0.4032215042 0.9123853676 C2 0.5043514000 1 H1_0 H -0.7742833483 0.6856383003 0.8905315194 H 0.0677642000 0 H2_0 H -0.5941442681 0.7539943301 0.8759337566 H 0.0677642000 0 H3_0 H -0.6798882412 1.0916596707 0.8879825597 H 0.0677642000 0 H8_0 H -0.2899378701 0.4825754067 0.8860659522 H 0.1201610000 0 C3_0 C -0.1529070932 0.8721133820 0.9676505896 C3 -0.3694294000 2 C7_0 C -0.4501974763 1.0344499553 0.9564273820 C3 -0.1393062000 2 N2_0 N 0.0964788969 0.2659159189 0.9130083293 N -0.4826460000 1 N1_0 N 0.0251307403 0.7096908324 0.9672669401 N 0.6580224000 2 C4_0 C -0.2058406073 1.0201628221 0.9823201436 C3 -0.0094750000 2 C6_0 C -0.4992147605 1.1801553031 0.9709795861 C3 -0.1201610000 2 H7_0 H -0.5505560326 1.0418908375 0.9467102766 H 0.1201610000 0 O0_0 O 0.0816483245 0.5735676720 0.9543165791 O1 -0.3770620000 2 O1_0 O 0.1210268574 0.7007805329 0.9797336088 O1 -0.3770620000 2 C5_0 C -0.3760562261 1.1754092709 0.9840306790 C3 -0.1201610000 2 H4_0 H -0.1098154966 1.0097996336 0.9923177595 H 0.1201610000 0 H6_0 H -0.6344415101 1.3014009944 0.9721354217 H 0.1201610000 0 H5_0 H -0.4131526952 1.2896032564 0.9954963770 H 0.1201610000 0 H2_1 H -0.0973630634 1.0607137593 0.8735677567 H 0.0677642000 0 C1_1 C -0.1466507839 0.9943983219 0.8614952993 C4 -0.1639421000 3 C11_1 C 0.0012727533 1.0744030140 0.8494861197 C3 0.0995224000 2 H1_1 H -0.1814176186 0.7254496532 0.8613465044 H 0.0677642000 0 H3_1 H -0.2760449575 1.1315574891 0.8590260060 H 0.0677642000 0 S0_1 S -0.0191019366 0.9557166146 0.8294281585 S2 -0.0456008000 3 C10_1 C 0.1660809836 1.2363193747 0.8520847205 C3 -0.1193350000 2 C8_1 C 0.1974992592 1.1135435975 0.8245219375 C3 0.4517458000 2 C9_1 C 0.2798369389 1.2625672836 0.8380524599 C3 -0.4854364000 2 H8_1 H 0.2064782570 1.3358931064 0.8637313205 H 0.1201610000 0 N0_1 N 0.2862352448 1.0989594423 0.8099133334 N -0.5066723000 2 C0_1 C 0.4539648055 1.4228675937 0.8374611347 C2 0.5043514000 1 C2_1 C 0.2365014833 0.9640370327 0.7954122077 C3 0.4659746000 2 H0_1 H 0.4189803674 1.2009529299 0.8093414488 H 0.3325750000 0 N2_1 N 0.5979929455 1.5597137236 0.8367489551 N -0.4826460000 1 C3_1 C 0.3634811601 0.9790449609 0.7820458647 C3 -0.3694294000 2 C7_1 C 0.0634215600 0.8068756132 0.7926436512 C3 -0.1393062000 2 N1_1 N 0.5411679112 1.1419185635 0.7829565703 N 0.6580224000 2 C4_1 C 0.3159629102 0.8393639328 0.7670888818 C3 -0.0094750000 2 C6_1 C 0.0196921178 0.6696152052 0.7778223944 C3 -0.1201610000 2 H7_1 H -0.0395303711 0.7917441250 0.8022343340 H 0.1201610000 0 O0_1 O 0.6418134085 1.1553894072 0.7706765653 O1 -0.3770620000 2 O1_1 O 0.5928929258 1.2734060415 0.7961222821 O1 -0.3770620000 2 C5_1 C 0.1464425710 0.6842210021 0.7649160243 C3 -0.1201610000 2 H4_1 H 0.4160257269 0.8562315799 0.7572951497 H 0.1201610000 0 H6_1 H -0.1145084125 0.5466271510 0.7763353296 H 0.1201610000 0 H5_1 H 0.1128865370 0.5744532072 0.7532902851 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_721 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.3323258785 _cell_length_b 8.1052221203 _cell_length_c 17.4629898821 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.0236999683 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2826206213 1.0262715536 -0.9292760398 S2 -0.0456008000 3 C8_0 C 0.3129417453 0.8231815993 -0.9381736784 C3 0.4517458000 2 C11_0 C 0.2116988854 0.9845124106 -0.8495012084 C3 0.0995224000 2 N0_0 N 0.3708652679 0.7577974006 -0.9920284776 N -0.5066723000 2 C9_0 C 0.2685937714 0.7262194253 -0.8807751050 C3 -0.4854364000 2 C1_0 C 0.1613377609 1.1191496522 -0.8108584995 C4 -0.1639421000 3 C10_0 C 0.2115797203 0.8202871650 -0.8312617692 C3 -0.1193350000 2 C2_0 C 0.4244529994 0.8282325735 -1.0484639857 C3 0.4659746000 2 H0_0 H 0.3778511168 0.6307024440 -0.9908317025 H 0.3325750000 0 C0_0 C 0.2801471611 0.5551601461 -0.8740745845 C2 0.5043514000 1 H1_0 H 0.1297620777 1.1828022578 -0.8520623502 H 0.0677642000 0 H2_0 H 0.1960690842 1.2130517659 -0.7862605812 H 0.0677642000 0 H3_0 H 0.1184506373 1.0674708123 -0.7641949050 H 0.0677642000 0 H8_0 H 0.1726004940 0.7665002143 -0.7829120072 H 0.1201610000 0 C3_0 C 0.4790885482 0.7260015329 -1.0974931782 C3 -0.3694294000 2 C7_0 C 0.4305729684 1.0002015208 -1.0615479120 C3 -0.1393062000 2 N2_0 N 0.2905030950 0.4129309687 -0.8692977251 N -0.4826460000 1 N1_0 N 0.4785767878 0.5497698928 -1.0924801857 N 0.6580224000 2 C4_0 C 0.5367112870 0.7959308327 -1.1536068397 C3 -0.0094750000 2 C6_0 C 0.4874912314 1.0663894081 -1.1175038526 C3 -0.1201610000 2 H7_0 H 0.3913727250 1.0843415712 -1.0258665481 H 0.1201610000 0 O0_0 O 0.4306184689 0.4785189727 -1.0405273361 O1 -0.3770620000 2 O1_0 O 0.5250689649 0.4683872431 -1.1396081812 O1 -0.3770620000 2 C5_0 C 0.5414399379 0.9646014229 -1.1639235492 C3 -0.1201610000 2 H4_0 H 0.5776452385 0.7117256483 -1.1869749132 H 0.1201610000 0 H6_0 H 0.4912626117 1.2000814451 -1.1241167738 H 0.1201610000 0 H5_0 H 0.5865884160 1.0181159200 -1.2072095756 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_722 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8729563643 _cell_length_b 7.8453968225 _cell_length_c 11.5200788803 _cell_angle_alpha 104.5215811224 _cell_angle_beta 71.9747624063 _cell_angle_gamma 117.8980649181 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3124706368 0.0794072724 0.8966071916 S2 -0.0456008000 3 C8_0 C 0.5528498949 0.1076114203 0.8344559932 C3 0.4517458000 2 C11_0 C 0.3715858748 0.2366266750 1.0290293634 C3 0.0995224000 2 N0_0 N 0.6237349608 0.0351290043 0.7179994682 N -0.5066723000 2 C9_0 C 0.6739049955 0.2372096156 0.9146721918 C3 -0.4854364000 2 C1_0 C 0.2153256341 0.2753388006 1.1286519521 C4 -0.1639421000 3 C10_0 C 0.5684475059 0.3095848060 1.0246476308 C3 -0.1193350000 2 C2_0 C 0.5271071581 -0.1157322655 0.6375390652 C3 0.4659746000 2 H0_0 H 0.7694241568 0.1137181094 0.6765019157 H 0.3325750000 0 C0_0 C 0.8790168322 0.2933963500 0.8857916220 C2 0.5043514000 1 H1_0 H 0.1224605087 0.1546214717 1.1842022507 H 0.0677642000 0 H2_0 H 0.1183574000 0.3019229001 1.0913306768 H 0.0677642000 0 H3_0 H 0.2855538680 0.4058462942 1.1901452305 H 0.0677642000 0 H8_0 H 0.6405797313 0.4149543575 1.0957596935 H 0.1201610000 0 C3_0 C 0.6201676409 -0.1342256074 0.5096623422 C3 -0.3694294000 2 C7_0 C 0.3348797082 -0.2594801649 0.6754442643 C3 -0.1393062000 2 N2_0 N 1.0496984682 0.3408571710 0.8604153241 N -0.4826460000 1 N1_0 N 0.8125925433 0.0058044020 0.4591759491 N 0.6580224000 2 C4_0 C 0.5228031245 -0.2892755549 0.4265838413 C3 -0.0094750000 2 C6_0 C 0.2410217234 -0.4099146227 0.5923003386 C3 -0.1201610000 2 H7_0 H 0.2615441367 -0.2545492708 0.7724432592 H 0.1201610000 0 O0_0 O 0.9120523596 0.1417913703 0.5308858753 O1 -0.3770620000 2 O1_0 O 0.8775963523 -0.0078330863 0.3459663594 O1 -0.3770620000 2 C5_0 C 0.3338496118 -0.4259463394 0.4669702353 C3 -0.1201610000 2 H4_0 H 0.6026442512 -0.2973084453 0.3309548977 H 0.1201610000 0 H6_0 H 0.0941942771 -0.5200355649 0.6251789611 H 0.1201610000 0 H5_0 H 0.2579738856 -0.5479502435 0.4038802405 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_723 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 25.5388824343 _cell_length_b 3.9004962470 _cell_length_c 28.8456566746 _cell_angle_alpha 90.0000000000 _cell_angle_beta 124.4323752337 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6274004788 0.7732522862 0.7101910784 S2 -0.0456008000 3 C8_0 C 0.6375291786 0.8345707915 0.6564735563 C3 0.4517458000 2 C11_0 C 0.5517974555 0.6030888124 0.6652736429 C3 0.0995224000 2 N0_0 N 0.6910187271 0.9537949554 0.6614683399 N -0.5066723000 2 C9_0 C 0.5832143995 0.7249916087 0.6052343787 C3 -0.4854364000 2 C1_0 C 0.5149748898 0.4921687997 0.6884541937 C4 -0.1639421000 3 C10_0 C 0.5350438177 0.5926355774 0.6110670151 C3 -0.1193350000 2 C2_0 C 0.7448303977 1.1071693072 0.7053730807 C3 0.4659746000 2 H0_0 H 0.6937892580 0.9187794650 0.6272806640 H 0.3325750000 0 C0_0 C 0.5785821216 0.7490890601 0.5542652027 C2 0.5043514000 1 H1_0 H 0.5008711359 0.7104986096 0.7032864662 H 0.0677642000 0 H2_0 H 0.5425233597 0.3153180594 0.7241241981 H 0.0677642000 0 H3_0 H 0.4714687854 0.3622641549 0.6554379881 H 0.0677642000 0 H8_0 H 0.4902339639 0.4916657638 0.5756341132 H 0.1201610000 0 C3_0 C 0.7965322999 1.1866373471 0.7007724401 C3 -0.3694294000 2 C7_0 C 0.7527256175 1.1946392709 0.7564410621 C3 -0.1393062000 2 N2_0 N 0.5767812564 0.7743195794 0.5129174267 N -0.4826460000 1 N1_0 N 0.7972083339 1.0891099736 0.6532720652 N 0.6580224000 2 C4_0 C 0.8511684654 1.3538625319 0.7448146045 C3 -0.0094750000 2 C6_0 C 0.8073138818 1.3528533318 0.7995879790 C3 -0.1201610000 2 H7_0 H 0.7156774763 1.1404071568 0.7630594665 H 0.1201610000 0 O0_0 O 0.7488108503 0.9438283284 0.6116039489 O1 -0.3770620000 2 O1_0 O 0.8457720774 1.1439751513 0.6540237618 O1 -0.3770620000 2 C5_0 C 0.8570783592 1.4361288647 0.7940711084 C3 -0.1201610000 2 H4_0 H 0.8882768638 1.4120183376 0.7383863372 H 0.1201610000 0 H6_0 H 0.8113839581 1.4131962779 0.8383018167 H 0.1201610000 0 H5_0 H 0.8995478605 1.5610727815 0.8286037975 H 0.1201610000 0 O1_1 O 0.6840242631 1.1536269717 0.8314621366 O1 -0.3770620000 2 N1_1 N 0.7226891595 0.9637711990 0.8714835117 N 0.6580224000 2 O0_1 O 0.7742040280 0.8726926337 0.8782316087 O1 -0.3770620000 2 C3_1 C 0.7090518422 0.8529814362 0.9109103143 C3 -0.3694294000 2 C2_1 C 0.7539041280 0.6661148077 0.9611241105 C3 0.4659746000 2 C4_1 C 0.6495485181 0.9471641374 0.8991709415 C3 -0.0094750000 2 N0_1 N 0.8110466202 0.5682733650 0.9714071388 N -0.5066723000 2 C7_1 C 0.7351938722 0.5900088093 0.9977020549 C3 -0.1393062000 2 C5_1 C 0.6329810390 0.8668324816 0.9358124674 C3 -0.1201610000 2 H4_1 H 0.6181373925 1.0908700881 0.8607039357 H 0.1201610000 0 C8_1 C 0.8629695822 0.4135374645 1.0172677206 C3 0.4517458000 2 H0_1 H 0.8150458083 0.6401464366 0.9389681063 H 0.3325750000 0 C6_1 C 0.6765574239 0.6872485120 0.9854013856 C3 -0.1201610000 2 H7_1 H 0.7661953794 0.4428685420 1.0358268298 H 0.1201610000 0 H5_1 H 0.5874546607 0.9453083975 0.9273832978 H 0.1201610000 0 S0_1 S 0.8738240096 0.3329894916 1.0808890372 S2 -0.0456008000 3 C9_1 C 0.9165091581 0.3074049305 1.0188086887 C3 -0.4854364000 2 H6_1 H 0.6638324066 0.6190111069 1.0144310992 H 0.1201610000 0 C11_1 C 0.9493228924 0.1666974512 1.1101311823 C3 0.0995224000 2 C0_1 C 0.9210144684 0.3394989437 0.9724937620 C2 0.5043514000 1 C10_1 C 0.9652247072 0.1682057419 1.0720611027 C3 -0.1193350000 2 C1_1 C 0.9874282736 0.0482549884 1.1697815004 C4 -0.1639421000 3 N2_1 N 0.9240524856 0.3677696737 0.9336586184 N -0.4826460000 1 H8_1 H 1.0098660861 0.0706184930 1.0806864843 H 0.1201610000 0 H1_1 H 1.0011858814 0.2626120683 1.1994166718 H 0.0677642000 0 H2_1 H 1.0310017128 -0.0750483337 1.1792038166 H 0.0677642000 0 H3_1 H 0.9608997322 -0.1350977648 1.1779913616 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_724 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 50.2276765523 _cell_length_b 3.9122673558 _cell_length_c 30.4244501313 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.0014849124 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8924379486 0.7201656481 0.6025531915 S2 -0.0456008000 3 C8_0 C -0.8852961186 0.5583301457 0.5434127585 C3 0.4517458000 2 C11_0 C -0.9343936004 0.7938531841 0.6337875719 C3 0.0995224000 2 N0_0 N -0.8557654913 0.4351753877 0.4976533946 N -0.5066723000 2 C9_0 C -0.9149299830 0.5623499626 0.5483373619 C3 -0.4854364000 2 C1_0 C -0.9562408948 0.9441679606 0.6899980114 C4 -0.1639421000 3 C10_0 C -0.9424652970 0.6943502383 0.6000676596 C3 -0.1193350000 2 C2_0 C -0.8244045832 0.4216815665 0.4840087391 C3 0.4659746000 2 H0_0 H -0.8563844257 0.3303346600 0.4669596806 H 0.3325750000 0 C0_0 C -0.9173210714 0.4464976864 0.5069421152 C2 0.5043514000 1 H1_0 H -0.9631053788 0.7542980389 0.7218964866 H 0.0677642000 0 H2_0 H -0.9791183225 1.0418831473 0.6975188758 H 0.0677642000 0 H3_0 H -0.9439003082 1.1564993092 0.6947942386 H 0.0677642000 0 H8_0 H -0.9675703191 0.7134062358 0.6118505974 H 0.1201610000 0 C3_0 C -0.7975655525 0.2708709942 0.4328332802 C3 -0.3694294000 2 C7_0 C -0.8164331511 0.5501464398 0.5182554023 C3 -0.1393062000 2 N2_0 N -0.9198771278 0.3503710660 0.4731677891 N -0.4826460000 1 N1_0 N -0.8024309862 0.1074698458 0.3961151748 N 0.6580224000 2 C4_0 C -0.7649059998 0.2705662822 0.4170852678 C3 -0.0094750000 2 C6_0 C -0.7842451415 0.5397383491 0.5022966131 C3 -0.1201610000 2 H7_0 H -0.8355245928 0.6604779359 0.5582010946 H 0.1201610000 0 O0_0 O -0.7785836121 -0.0455715247 0.3547927301 O1 -0.3770620000 2 O1_0 O -0.8309458144 0.1154863355 0.4064210956 O1 -0.3770620000 2 C5_0 C -0.7579571348 0.4047333406 0.4510801297 C3 -0.1201610000 2 H4_0 H -0.7454530725 0.1599504469 0.3774081877 H 0.1201610000 0 H6_0 H -0.7797239625 0.6400001634 0.5306467327 H 0.1201610000 0 H5_0 H -0.7324760967 0.4019561124 0.4381178947 H 0.1201610000 0 N2_1 N -0.8333973495 1.0778588730 0.6343677266 N -0.4826460000 1 C0_1 C -0.8349593319 0.9965444931 0.6729420354 C2 0.5043514000 1 C9_1 C -0.8363425448 0.8969770746 0.7188587307 C3 -0.4854364000 2 C8_1 C -0.8657218146 0.9004364375 0.7731225974 C3 0.4517458000 2 C10_1 C -0.8082298761 0.7772049486 0.7153023448 C3 -0.1193350000 2 S0_1 S -0.8576072837 0.7566662618 0.8177325756 S2 -0.0456008000 3 N0_1 N -0.8956985440 1.0160754711 0.7868514293 N -0.5066723000 2 C11_1 C -0.8156564048 0.6881640115 0.7650689435 C3 0.0995224000 2 H8_1 H -0.7832423850 0.7588928406 0.6768081797 H 0.1201610000 0 C2_1 C -0.9274797633 0.9917542121 0.8346782721 C3 0.4659746000 2 H0_1 H -0.8953606368 1.1342249224 0.7560277366 H 0.3325750000 0 C1_1 C -0.7932022191 0.5521259968 0.7776540359 C4 -0.1639421000 3 C3_1 C -0.9551254058 1.1266563649 0.8377035038 C3 -0.3694294000 2 C7_1 C -0.9351182092 0.8353476273 0.8829513472 C3 -0.1393062000 2 H1_1 H -0.7850588441 0.7560990373 0.7920102217 H 0.0677642000 0 H2_1 H -0.7709470042 0.4402254449 0.7403763154 H 0.0677642000 0 H3_1 H -0.8054203644 0.3563081872 0.8099528241 H 0.0677642000 0 N1_1 N -0.9511768821 1.3055737494 0.7930376081 N 0.6580224000 2 C4_1 C -0.9879122672 1.0930749642 0.8859691381 C3 -0.0094750000 2 C6_1 C -0.9676177924 0.8037572028 0.9298125377 C3 -0.1201610000 2 H7_1 H -0.9155782358 0.7348650206 0.8846260589 H 0.1201610000 0 O0_1 O -0.9222077384 1.3444058219 0.7482611910 O1 -0.3770620000 2 O1_1 O -0.9763045581 1.4236301881 0.7991090012 O1 -0.3770620000 2 C5_1 C -0.9945140930 0.9295607096 0.9317673238 C3 -0.1201610000 2 H4_1 H -1.0077476415 1.2014061228 0.8857604911 H 0.1201610000 0 H6_1 H -0.9717582263 0.6777980796 0.9653886659 H 0.1201610000 0 H5_1 H -1.0201210074 0.9025685219 0.9686198484 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_725 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.9251143765 _cell_length_b 3.8625301432 _cell_length_c 15.1446267536 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.7806387784 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4527579581 0.5671339130 -0.1122315304 S2 -0.0456008000 3 C8_0 C -0.4472294604 0.4459474081 -0.2141523404 C3 0.4517458000 2 C11_0 C -0.4729434050 0.4295798269 -0.1411069441 C3 0.0995224000 2 N0_0 N -0.4322731285 0.5132807942 -0.2422902332 N -0.5066723000 2 C9_0 C -0.4607043911 0.3007217635 -0.2682525662 C3 -0.4854364000 2 C1_0 C -0.4849973285 0.4567179155 -0.0759339450 C4 -0.1639421000 3 C10_0 C -0.4752117813 0.2945462727 -0.2253994628 C3 -0.1193350000 2 C2_0 C -0.4175014670 0.5917579934 -0.1918350320 C3 0.4659746000 2 H0_0 H -0.4319626278 0.5461975629 -0.3097280388 H 0.3325750000 0 C0_0 C -0.4599858620 0.1693815869 -0.3544440633 C2 0.5043514000 1 H1_0 H -0.4870335975 0.7268951672 -0.0576703967 H 0.0677642000 0 H2_0 H -0.4805444205 0.3174482144 -0.0140264335 H 0.0677642000 0 H3_0 H -0.4968749857 0.3465286710 -0.1049160290 H 0.0677642000 0 H8_0 H -0.4867612910 0.1828842698 -0.2564194071 H 0.1201610000 0 C3_0 C -0.4043421316 0.7475499264 -0.2311239950 C3 -0.3694294000 2 C7_0 C -0.4145174644 0.5219301888 -0.0995715138 C3 -0.1393062000 2 N2_0 N -0.4595927430 0.0533834872 -0.4256106308 N -0.4826460000 1 N1_0 N -0.4057548387 0.8291920861 -0.3243275641 N 0.6580224000 2 C4_0 C -0.3893992698 0.8333272687 -0.1786710747 C3 -0.0094750000 2 C6_0 C -0.3996983947 0.6068324589 -0.0492582642 C3 -0.1201610000 2 H7_0 H -0.4237853892 0.3882772758 -0.0672002264 H 0.1201610000 0 O0_0 O -0.4181912559 0.7237861940 -0.3759535431 O1 -0.3770620000 2 O1_0 O -0.3946285510 1.0014317731 -0.3525146687 O1 -0.3770620000 2 C5_0 C -0.3870484112 0.7662609592 -0.0883754868 C3 -0.1201610000 2 H4_0 H -0.3798180967 0.9539534300 -0.2112384540 H 0.1201610000 0 H6_0 H -0.3980384350 0.5466834193 0.0215706351 H 0.1201610000 0 H5_0 H -0.3754249586 0.8373856491 -0.0490686241 H 0.1201610000 0 H4_1 H -0.3649575609 0.3727224120 0.0420461436 H 0.1201610000 0 C4_1 C -0.3556318391 0.3439977012 0.0998589755 C3 -0.0094750000 2 C3_1 C -0.3406080048 0.1890367648 0.0869830529 C3 -0.3694294000 2 C5_1 C -0.3584117023 0.4526369819 0.1833301812 C3 -0.1201610000 2 N1_1 N -0.3390772584 0.0784889961 -0.0019369472 N 0.6580224000 2 C2_1 C -0.3277741999 0.1411397315 0.1604809738 C3 0.4659746000 2 C6_1 C -0.3461006150 0.4005453243 0.2562375769 C3 -0.1201610000 2 H5_1 H -0.3700436331 0.5758997595 0.1918897040 H 0.1201610000 0 O0_1 O -0.3506370371 0.1350659485 -0.0628553584 O1 -0.3770620000 2 O1_1 O -0.3261583292 -0.0784116530 -0.0172050734 O1 -0.3770620000 2 N0_1 N -0.3130778865 -0.0029253989 0.1462716343 N -0.5066723000 2 C7_1 C -0.3312229021 0.2480858561 0.2452064925 C3 -0.1393062000 2 H6_1 H -0.3481440143 0.4792526554 0.3229407769 H 0.1201610000 0 C8_1 C -0.2985179580 -0.0504736061 0.2010944164 C3 0.4517458000 2 H0_1 H -0.3132511101 -0.0734317358 0.0800050250 H 0.3325750000 0 H7_1 H -0.3223083202 0.2050559466 0.3042072021 H 0.1201610000 0 S0_1 S -0.2938480417 0.0690217834 0.3115268018 S2 -0.0456008000 3 C9_1 C -0.2847414329 -0.2021828542 0.1705261941 C3 -0.4854364000 2 C11_1 C -0.2735869907 -0.0727398203 0.3171128588 C3 0.0995224000 2 C0_1 C -0.2853200250 -0.3366543774 0.0838083836 C2 0.5043514000 1 C10_1 C -0.2707020987 -0.2104973954 0.2374298848 C3 -0.1193350000 2 C1_1 C -0.2619236999 -0.0413516198 0.4012110763 C4 -0.1639421000 3 N2_1 N -0.2862534964 -0.4522064263 0.0117400268 N -0.4826460000 1 H8_1 H -0.2589139040 -0.3203489566 0.2266359389 H 0.1201610000 0 H1_1 H -0.2669665053 -0.1658161693 0.4568491890 H 0.0677642000 0 H2_1 H -0.2502135259 -0.1670343240 0.3927690915 H 0.0677642000 0 H3_1 H -0.2594060835 0.2300646818 0.4199206637 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_726 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3679634298 _cell_length_b 13.2248104641 _cell_length_c 21.6956424958 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.2620122413 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7478490418 0.3905961907 -0.5706852368 S2 -0.0456008000 3 C8_0 C -0.5936884288 0.3795674826 -0.5276276143 C3 0.4517458000 2 C11_0 C -0.6165256162 0.3812535021 -0.6414616382 C3 0.0995224000 2 N0_0 N -0.6066277479 0.3790148711 -0.4639163987 N -0.5066723000 2 C9_0 C -0.4435533677 0.3714264572 -0.5678118537 C3 -0.4854364000 2 C1_0 C -0.6827918088 0.3862520690 -0.7012271464 C4 -0.1639421000 3 C10_0 C -0.4594147172 0.3710969359 -0.6322563467 C3 -0.1193350000 2 C2_0 C -0.7374570238 0.3790816053 -0.4165784250 C3 0.4659746000 2 H0_0 H -0.4988538801 0.3751434463 -0.4463867611 H 0.3325750000 0 C0_0 C -0.2963067673 0.3681440193 -0.5445757944 C2 0.5043514000 1 H1_0 H -0.6185134616 0.3328057140 -0.7355579545 H 0.0677642000 0 H2_0 H -0.6694741933 0.4627599628 -0.7215051920 H 0.0677642000 0 H3_0 H -0.8121285653 0.3664938256 -0.6939172381 H 0.0677642000 0 H8_0 H -0.3564076617 0.3607597789 -0.6695738124 H 0.1201610000 0 C3_0 C -0.7131194860 0.3748657747 -0.3525742910 C3 -0.3694294000 2 C7_0 C -0.8995535681 0.3834518392 -0.4269250467 C3 -0.1393062000 2 N2_0 N -0.1772456712 0.3684701312 -0.5229080245 N -0.4826460000 1 N1_0 N -0.5554585588 0.3712672416 -0.3354628822 N 0.6580224000 2 C4_0 C -0.8466384232 0.3742907414 -0.3034672689 C3 -0.0094750000 2 C6_0 C -1.0286084106 0.3831293086 -0.3777840560 C3 -0.1201610000 2 H7_0 H -0.9273827069 0.3871814826 -0.4740481566 H 0.1201610000 0 O0_0 O -0.5415447788 0.3661786826 -0.2790448231 O1 -0.3770620000 2 O1_0 O -0.4310208161 0.3741881470 -0.3778348288 O1 -0.3770620000 2 C5_0 C -1.0032936548 0.3783270532 -0.3153926142 C3 -0.1201610000 2 H4_0 H -0.8228744570 0.3704269286 -0.2558790606 H 0.1201610000 0 H6_0 H -1.1515387334 0.3859306634 -0.3880461992 H 0.1201610000 0 H5_0 H -1.1051363810 0.3758296445 -0.2768106112 H 0.1201610000 0 C9_1 C -0.8868547538 0.1477014706 -0.5969390896 C3 -0.4854364000 2 C0_1 C -1.0122321172 0.1824255975 -0.6274608603 C2 0.5043514000 1 C8_1 C -0.8965440639 0.1329788772 -0.5322275407 C3 0.4517458000 2 C10_1 C -0.7272909791 0.1313321795 -0.6309631607 C3 -0.1193350000 2 N2_1 N -1.1071634048 0.2140750629 -0.6565411334 N -0.4826460000 1 S0_1 S -0.7067019144 0.1020334481 -0.5162335040 S2 -0.0456008000 3 N0_1 N -1.0363133189 0.1411484841 -0.4890663696 N -0.5066723000 2 C11_1 C -0.6160473851 0.1062558190 -0.5942090706 C3 0.0995224000 2 H8_1 H -0.6951926084 0.1393396932 -0.6814159380 H 0.1201610000 0 C2_1 C -1.0630034249 0.1325869848 -0.4251660767 C3 0.4659746000 2 H0_1 H -1.1424776276 0.1564296456 -0.5056982362 H 0.3325750000 0 C1_1 C -0.4389966875 0.0887963906 -0.6133792207 C4 -0.1639421000 3 C3_1 C -1.2239546012 0.1383667477 -0.3895969746 C3 -0.3694294000 2 C7_1 C -0.9360609999 0.1183794530 -0.3904249382 C3 -0.1393062000 2 H1_1 H -0.4109444359 0.0817151103 -0.6644459195 H 0.0677642000 0 H2_1 H -0.3978544641 0.0200193487 -0.5924778130 H 0.0677642000 0 H3_1 H -0.3682774082 0.1524711433 -0.5999745654 H 0.0677642000 0 N1_1 N -1.3654524349 0.1517525138 -0.4178926111 N 0.6580224000 2 C4_1 C -1.2507259801 0.1292777745 -0.3240824543 C3 -0.0094750000 2 C6_1 C -0.9654753447 0.1087791678 -0.3260825213 C3 -0.1201610000 2 H7_1 H -0.8105913667 0.1180405358 -0.4137398001 H 0.1201610000 0 O0_1 O -1.5021097192 0.1540387787 -0.3842950190 O1 -0.3770620000 2 O1_1 O -1.3491341252 0.1605008975 -0.4767201922 O1 -0.3770620000 2 C5_1 C -1.1237194687 0.1138202856 -0.2920991558 C3 -0.1201610000 2 H4_1 H -1.3752513310 0.1345897810 -0.2999370990 H 0.1201610000 0 H6_1 H -0.8624968967 0.0984233348 -0.3019786098 H 0.1201610000 0 H5_1 H -1.1448177737 0.1076766496 -0.2413597404 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_727 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6973567605 _cell_length_b 8.4070760596 _cell_length_c 20.8391696969 _cell_angle_alpha 96.4061770332 _cell_angle_beta 87.9108833549 _cell_angle_gamma 64.3562888048 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8528150739 0.8795296459 0.2014078399 S2 -0.0456008000 3 C8_0 C 1.0174697950 0.6572906615 0.1843374252 C3 0.4517458000 2 C11_0 C 0.8338906592 0.9044317256 0.1198640256 C3 0.0995224000 2 N0_0 N 1.1105920774 0.5453721409 0.2279279198 N -0.5066723000 2 C9_0 C 1.0500984697 0.6043979514 0.1169574479 C3 -0.4854364000 2 C1_0 C 0.7091642154 1.0799058657 0.0998210434 C4 -0.1639421000 3 C10_0 C 0.9460146044 0.7468845805 0.0813625328 C3 -0.1193350000 2 C2_0 C 1.0915394699 0.5666955767 0.2943013521 C3 0.4659746000 2 H0_0 H 1.2187401696 0.4208980583 0.2089933510 H 0.3325750000 0 C0_0 C 1.1657531136 0.4283930766 0.0873757396 C2 0.5043514000 1 H1_0 H 0.5587491236 1.1328866118 0.1206305183 H 0.0677642000 0 H2_0 H 0.7094982309 1.0635357542 0.0468570145 H 0.0677642000 0 H3_0 H 0.7627364026 1.1789142121 0.1149277504 H 0.0677642000 0 H8_0 H 0.9508225121 0.7314169889 0.0287022805 H 0.1201610000 0 C3_0 C 1.2178721119 0.4279579048 0.3284262996 C3 -0.3694294000 2 C7_0 C 0.9493995498 0.7215370062 0.3325353366 C3 -0.1393062000 2 N2_0 N 1.2572535801 0.2822810292 0.0612993571 N -0.4826460000 1 N1_0 N 1.3711385959 0.2658961788 0.2960000983 N 0.6580224000 2 C4_0 C 1.1964114923 0.4463148853 0.3965343876 C3 -0.0094750000 2 C6_0 C 0.9331686381 0.7379513737 0.3995319154 C3 -0.1201610000 2 H7_0 H 0.8467349742 0.8292992449 0.3094289676 H 0.1201610000 0 O0_0 O 1.4777415426 0.1517796203 0.3283538826 O1 -0.3770620000 2 O1_0 O 1.3972862544 0.2418609100 0.2344818104 O1 -0.3770620000 2 C5_0 C 1.0562366911 0.6000933584 0.4320958494 C3 -0.1201610000 2 H4_0 H 1.2918092464 0.3343251533 0.4195534992 H 0.1201610000 0 H6_0 H 0.8213048764 0.8583743249 0.4277304463 H 0.1201610000 0 H5_0 H 1.0386703550 0.6151246393 0.4847726651 H 0.1201610000 0 N1_1 N 1.1458201495 1.0690977428 0.2145941475 N 0.6580224000 2 O0_1 O 1.1201425228 1.0921687369 0.2760588351 O1 -0.3770620000 2 O1_1 O 1.0385275775 1.1835412361 0.1824444639 O1 -0.3770620000 2 C3_1 C 1.2996251121 0.9075211215 0.1818340489 C3 -0.3694294000 2 C2_1 C 1.4273321640 0.7687707933 0.2157003376 C3 0.4659746000 2 C4_1 C 1.3203184602 0.8906178644 0.1137824278 C3 -0.0094750000 2 N0_1 N 1.4098877672 0.7895874866 0.2821107547 N -0.5066723000 2 C7_1 C 1.5693148237 0.6148199210 0.1769557446 C3 -0.1393062000 2 C5_1 C 1.4613321694 0.7384190200 0.0776300341 C3 -0.1201610000 2 H4_1 H 1.2240966549 1.0025475692 0.0909774388 H 0.1201610000 0 C8_1 C 1.5045653504 0.6771388971 0.3254133810 C3 0.4517458000 2 H0_1 H 1.3016905663 0.9136676236 0.3013357171 H 0.3325750000 0 C6_1 C 1.5849872581 0.6003926755 0.1099363826 C3 -0.1201610000 2 H7_1 H 1.6728077588 0.5063025548 0.1995329823 H 0.1201610000 0 H5_1 H 1.4799709073 0.7279068643 0.0250477671 H 0.1201610000 0 S0_1 S 1.6660185088 0.4541450846 0.3072026192 S2 -0.0456008000 3 C9_1 C 1.4755420941 0.7281413421 0.3929106131 C3 -0.4854364000 2 H6_1 H 1.6985741594 0.4799747982 0.0822080961 H 0.1201610000 0 C11_1 C 1.6879328077 0.4255746625 0.3882937058 C3 0.0995224000 2 C0_1 C 1.3600781983 0.9032395651 0.4237234872 C2 0.5043514000 1 C10_1 C 1.5797824713 0.5831284427 0.4275356667 C3 -0.1193350000 2 C1_1 C 1.8124996776 0.2469898452 0.4062424485 C4 -0.1639421000 3 N2_1 N 1.2673424012 1.0480968573 0.4505979181 N -0.4826460000 1 H8_1 H 1.5735570485 0.5976551369 0.4802175684 H 0.1201610000 0 H1_1 H 1.9672145037 0.2129628041 0.3987614473 H 0.0677642000 0 H2_1 H 1.7885986872 0.1418073653 0.3775279147 H 0.0677642000 0 H3_1 H 1.7790422660 0.2448348387 0.4576828869 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_728 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.5173705948 _cell_length_b 3.9493859134 _cell_length_c 39.1301082503 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.8635439274 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1520025900 0.1200072857 0.4231660727 S2 -0.0456008000 3 C8_0 C -0.0479024305 -0.0229996067 0.4074638691 C3 0.4517458000 2 C11_0 C -0.1227212899 0.2566527042 0.4619864015 C3 0.0995224000 2 N0_0 N -0.0209088721 -0.1824599581 0.3765371272 N -0.5066723000 2 C9_0 C 0.0079942145 0.0406319940 0.4316703627 C3 -0.4854364000 2 C1_0 C -0.1896500856 0.4069032999 0.4893317463 C4 -0.1639421000 3 C10_0 C -0.0360149819 0.1985843298 0.4624139794 C3 -0.1193350000 2 C2_0 C -0.0646938310 -0.2694505122 0.3499291846 C3 0.4659746000 2 H0_0 H 0.0433791429 -0.2652785352 0.3718030133 H 0.3325750000 0 C0_0 C 0.0965382902 -0.0560480279 0.4265405471 C2 0.5043514000 1 H1_0 H -0.1589304209 0.4918244257 0.5112148111 H 0.0677642000 0 H2_0 H -0.2404378629 0.2222706324 0.4994290194 H 0.0677642000 0 H3_0 H -0.2230011499 0.6220377347 0.4794012194 H 0.0677642000 0 H8_0 H -0.0033170959 0.2633139730 0.4841405504 H 0.1201610000 0 C3_0 C -0.0203848158 -0.4533184358 0.3207031029 C3 -0.3694294000 2 C7_0 C -0.1529776155 -0.1871229779 0.3493787591 C3 -0.1393062000 2 N2_0 N 0.1697878958 -0.1414260726 0.4225342231 N -0.4826460000 1 N1_0 N 0.0661379134 -0.5853685261 0.3194569677 N 0.6580224000 2 C4_0 C -0.0618581702 -0.5233881315 0.2920693195 C3 -0.0094750000 2 C6_0 C -0.1930739003 -0.2631942588 0.3211395829 C3 -0.1201610000 2 H7_0 H -0.1915697995 -0.0587783762 0.3711675958 H 0.1201610000 0 O0_0 O 0.1102410067 -0.5069486707 0.3429129505 O1 -0.3770620000 2 O1_0 O 0.0959331418 -0.7806070031 0.2953345154 O1 -0.3770620000 2 C5_0 C -0.1470881525 -0.4255701519 0.2919132675 C3 -0.1201610000 2 H4_0 H -0.0249326670 -0.6597863311 0.2704174114 H 0.1201610000 0 H6_0 H -0.2609962931 -0.1913217289 0.3217042035 H 0.1201610000 0 H5_0 H -0.1783782958 -0.4782697281 0.2695470606 H 0.1201610000 0 O0_1 O -0.3424932853 -0.4052400202 0.4402556274 O1 -0.3770620000 2 N1_1 N -0.3925103298 -0.3597338350 0.4186598267 N 0.6580224000 2 O1_1 O -0.3682318872 -0.1976209757 0.3908612641 O1 -0.3770620000 2 C3_1 C -0.4800138999 -0.4890575409 0.4257421361 C3 -0.3694294000 2 C2_1 C -0.5417544072 -0.4487797047 0.4023271322 C3 0.4659746000 2 C4_1 C -0.5039970278 -0.6523361260 0.4577499849 C3 -0.0094750000 2 N0_1 N -0.5177374749 -0.2913070393 0.3710845661 N -0.5066723000 2 C7_1 C -0.6265286224 -0.5786081955 0.4133230066 C3 -0.1393062000 2 C5_1 C -0.5873951323 -0.7766715412 0.4675550026 C3 -0.1201610000 2 H4_1 H -0.4545323113 -0.6734327743 0.4744357440 H 0.1201610000 0 C8_1 C -0.5607258211 -0.2472716069 0.3433348305 C3 0.4517458000 2 H0_1 H -0.4535527396 -0.2087812469 0.3681052189 H 0.3325750000 0 C6_1 C -0.6485095009 -0.7394495180 0.4448797626 C3 -0.1201610000 2 H7_1 H -0.6773336389 -0.5469661359 0.3974159805 H 0.1201610000 0 H5_1 H -0.6055226823 -0.8988971483 0.4926200940 H 0.1201610000 0 S0_1 S -0.6640869672 -0.3854825651 0.3391613922 S2 -0.0456008000 3 C9_1 C -0.5218294067 -0.0852504490 0.3127841090 C3 -0.4854364000 2 H6_1 H -0.7146236373 -0.8379090497 0.4515264157 H 0.1201610000 0 C11_1 C -0.6547916063 -0.2439355792 0.2966895607 C3 0.0995224000 2 C0_1 C -0.4395111664 0.0713329423 0.3098116346 C2 0.5043514000 1 C10_1 C -0.5759699518 -0.0891087537 0.2864881901 C3 -0.1193350000 2 C1_1 C -0.7278213461 -0.2955789042 0.2767676282 C4 -0.1639421000 3 N2_1 N -0.3720749733 0.2086008433 0.3084636847 N -0.4826460000 1 H8_1 H -0.5569660733 0.0233724005 0.2610229548 H 0.1201610000 0 H1_1 H -0.7058415472 -0.2276937817 0.2496003748 H 0.0677642000 0 H2_1 H -0.7498212761 -0.5599518246 0.2776651480 H 0.0677642000 0 H3_1 H -0.7847578881 -0.1402401403 0.2871680836 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_729 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9108331675 _cell_length_b 8.9524960148 _cell_length_c 39.2429288898 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.8899131472 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6674424209 0.5665110315 -0.5184246369 S2 -0.0456008000 3 C8_0 C 0.6545201246 0.3807613073 -0.5288443603 C3 0.4517458000 2 C11_0 C 0.7122648247 0.6172635878 -0.5616063914 C3 0.0995224000 2 N0_0 N 0.6241526746 0.2650655081 -0.5062104641 N -0.5066723000 2 C9_0 C 0.6839256907 0.3609291271 -0.5650346205 C3 -0.4854364000 2 C1_0 C 0.7387663351 0.7756136560 -0.5707195195 C4 -0.1639421000 3 C10_0 C 0.7164338983 0.4961858603 -0.5831372807 C3 -0.1193350000 2 C2_0 C 0.5837628282 0.2625775781 -0.4712389568 C3 0.4659746000 2 H0_0 H 0.6290270244 0.1583458748 -0.5166691600 H 0.3325750000 0 C0_0 C 0.6811522360 0.2220509002 -0.5816754715 C2 0.5043514000 1 H1_0 H 0.8073647335 0.8073126156 -0.5628193416 H 0.0677642000 0 H2_0 H 0.6814989902 0.8533113183 -0.5580407883 H 0.0677642000 0 H3_0 H 0.7487817062 0.7912614665 -0.5989469696 H 0.0677642000 0 H8_0 H 0.7388758015 0.5028304717 -0.6114115258 H 0.1201610000 0 C3_0 C 0.5597889712 0.1232277334 -0.4533192174 C3 -0.3694294000 2 C7_0 C 0.5621786016 0.3938267762 -0.4510507786 C3 -0.1393062000 2 N2_0 N 0.6791135075 0.1073757580 -0.5958717069 N -0.4826460000 1 N1_0 N 0.5754556420 -0.0185757905 -0.4705956432 N 0.6580224000 2 C4_0 C 0.5175358096 0.1200633428 -0.4174977983 C3 -0.0094750000 2 C6_0 C 0.5199656067 0.3877720173 -0.4158704776 C3 -0.1201610000 2 H7_0 H 0.5757156671 0.5027801427 -0.4633517251 H 0.1201610000 0 O0_0 O 0.6091219784 -0.0219543024 -0.5032777908 O1 -0.3770620000 2 O1_0 O 0.5557271954 -0.1358965130 -0.4535113371 O1 -0.3770620000 2 C5_0 C 0.4978487310 0.2506656686 -0.3985939740 C3 -0.1201610000 2 H4_0 H 0.4983713737 0.0115158310 -0.4056134125 H 0.1201610000 0 H6_0 H 0.5018832719 0.4923491816 -0.4017960382 H 0.1201610000 0 H5_0 H 0.4636654426 0.2476777614 -0.3709466384 H 0.1201610000 0 H5_1 H 0.9140658601 0.7016373985 -0.6201244827 H 0.1201610000 0 C5_1 C 0.9583164733 0.7064665229 -0.6464966425 C3 -0.1201610000 2 C4_1 C 0.9841043429 0.5766801850 -0.6651463023 C3 -0.0094750000 2 C6_1 C 0.9905492813 0.8437906311 -0.6620664481 C3 -0.1201610000 2 C3_1 C 1.0416709255 0.5807066900 -0.6991364879 C3 -0.3694294000 2 H4_1 H 0.9605803175 0.4679526735 -0.6541712101 H 0.1201610000 0 C7_1 C 1.0473297211 0.8506465733 -0.6954683733 C3 -0.1393062000 2 H6_1 H 0.9709774847 0.9480507340 -0.6480356947 H 0.1201610000 0 N1_1 N 1.0661757537 0.4391634046 -0.7158691824 N 0.6580224000 2 C2_1 C 1.0747048523 0.7203851270 -0.7154744957 C3 0.4659746000 2 H7_1 H 1.0731523946 0.9593973068 -0.7057676281 H 0.1201610000 0 O0_1 O 1.1153957673 0.4363271029 -0.7469763816 O1 -0.3770620000 2 O1_1 O 1.0394104583 0.3215574809 -0.6996505159 O1 -0.3770620000 2 N0_1 N 1.1306877255 0.7239258107 -0.7486868843 N -0.5066723000 2 C8_1 C 1.1641580582 0.8407763342 -0.7706826472 C3 0.4517458000 2 H0_1 H 1.1452819089 0.6171191381 -0.7585565789 H 0.3325750000 0 S0_1 S 1.1365842818 1.0281335055 -0.7634454131 S2 -0.0456008000 3 C9_1 C 1.2228472076 0.8213425992 -0.8041177760 C3 -0.4854364000 2 C11_1 C 1.2008893794 1.0801297726 -0.8046099475 C3 0.0995224000 2 C0_1 C 1.2579436664 0.6828491025 -0.8185509151 C2 0.5043514000 1 C10_1 C 1.2424939852 0.9582066332 -0.8229917691 C3 -0.1193350000 2 C1_1 C 1.2049843113 1.2390388540 -0.8159007273 C4 -0.1639421000 3 N2_1 N 1.2885287950 0.5706649211 -0.8319722480 N -0.4826460000 1 H8_1 H 1.2855932748 0.9661182375 -0.8495153069 H 0.1201610000 0 H1_1 H 1.1317076727 1.2808334811 -0.8174447131 H 0.0677642000 0 H2_1 H 1.2325534687 1.3127392613 -0.7978123833 H 0.0677642000 0 H3_1 H 1.2538702115 1.2491506233 -0.8415797841 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_730 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 47.7553418697 _cell_length_b 11.9860061249 _cell_length_c 4.0441480806 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1620857873 0.6817511964 0.2335549224 S2 -0.0456008000 3 C8_0 C -0.1811166339 0.5782675508 0.4282124192 C3 0.4517458000 2 C11_0 C -0.1897656057 0.7754951599 0.2390559951 C3 0.0995224000 2 N0_0 N -0.1673816918 0.4814962842 0.5160388577 N -0.5066723000 2 C9_0 C -0.2084144267 0.6151329273 0.4912334724 C3 -0.4854364000 2 C1_0 C -0.1863840189 0.8914669459 0.1121665104 C4 -0.1639421000 3 C10_0 C -0.2129319127 0.7271541086 0.3781718421 C3 -0.1193350000 2 C2_0 C -0.1778300064 0.3753562137 0.5433014137 C3 0.4659746000 2 H0_0 H -0.1469668518 0.4864810291 0.5979945036 H 0.3325750000 0 C0_0 C -0.2284694039 0.5537340476 0.6711868175 C2 0.5043514000 1 H1_0 H -0.1797753835 0.8920621752 -0.1478879596 H 0.0677642000 0 H2_0 H -0.1703247762 0.9372464963 0.2529061316 H 0.0677642000 0 H3_0 H -0.2064126713 0.9356866987 0.1346959741 H 0.0677642000 0 H8_0 H -0.2326774344 0.7715661493 0.4063742702 H 0.1201610000 0 C3_0 C -0.1625890004 0.2904092230 0.7152050503 C3 -0.3694294000 2 C7_0 C -0.2035892043 0.3444826324 0.3996305976 C3 -0.1393062000 2 N2_0 N -0.2450258421 0.5032961816 0.8241063883 N -0.4826460000 1 N1_0 N -0.1360601638 0.3117695270 0.8689601661 N 0.6580224000 2 C4_0 C -0.1734880425 0.1820390150 0.7472463379 C3 -0.0094750000 2 C6_0 C -0.2139741071 0.2375786859 0.4357618533 C3 -0.1201610000 2 H7_0 H -0.2151651121 0.4052358130 0.2536841548 H 0.1201610000 0 O0_0 O -0.1252504874 0.2392167238 1.0481380186 O1 -0.3770620000 2 O1_0 O -0.1241795853 0.4053189701 0.8224270282 O1 -0.3770620000 2 C5_0 C -0.1991929087 0.1555438555 0.6120783561 C3 -0.1201610000 2 H4_0 H -0.1610589986 0.1211507746 0.8818927070 H 0.1201610000 0 H6_0 H -0.2338960201 0.2162147724 0.3215657926 H 0.1201610000 0 H5_0 H -0.2079440445 0.0721668339 0.6375869791 H 0.1201610000 0 H0_1 H -0.1021066639 0.7704132434 -0.0274840758 H 0.3325750000 0 N0_1 N -0.0814568605 0.7736668677 0.0474627050 N -0.5066723000 2 C2_1 C -0.0704781905 0.8787094671 0.0100829511 C3 0.4659746000 2 C8_1 C -0.0681648974 0.6753585610 0.1290289819 C3 0.4517458000 2 C3_1 C -0.0858312965 0.9632214974 -0.1624314407 C3 -0.3694294000 2 C7_1 C -0.0443217823 0.9091390212 0.1449583696 C3 -0.1393062000 2 S0_1 S -0.0874668594 0.5738370643 0.3296865622 S2 -0.0456008000 3 C9_1 C -0.0414746436 0.6347624055 0.0530458628 C3 -0.4854364000 2 N1_1 N -0.1126619363 0.9419654683 -0.3097879660 N 0.6580224000 2 C4_1 C -0.0747933269 1.0710817794 -0.2011092383 C3 -0.0094750000 2 C6_1 C -0.0339327772 1.0161111278 0.1055936184 C3 -0.1201610000 2 H7_1 H -0.0325966558 0.8482353372 0.2890181493 H 0.1201610000 0 C11_1 C -0.0607130172 0.4760929289 0.3087644696 C3 0.0995224000 2 C0_1 C -0.0211671439 0.6922304055 -0.1335450473 C2 0.5043514000 1 C10_1 C -0.0376443483 0.5217009916 0.1598768529 C3 -0.1193350000 2 O0_1 O -0.1233195604 1.0130243440 -0.4953871408 O1 -0.3770620000 2 O1_1 O -0.1249775199 0.8500697849 -0.2505923043 O1 -0.3770620000 2 C5_1 C -0.0489350382 1.0976761088 -0.0702942129 C3 -0.1201610000 2 H4_1 H -0.0872920691 1.1316519849 -0.3361358813 H 0.1201610000 0 H6_1 H -0.0139448590 1.0383368734 0.2179757607 H 0.1201610000 0 C1_1 C -0.0647000806 0.3602181129 0.4337858557 C4 -0.1639421000 3 N2_1 N -0.0040183973 0.7370386611 -0.2924885658 N -0.4826460000 1 H8_1 H -0.0184805844 0.4748296426 0.1161313449 H 0.1201610000 0 H5_1 H -0.0401338272 1.1808257980 -0.0985067593 H 0.1201610000 0 H1_1 H -0.0450068341 0.3139278244 0.4076984958 H 0.0677642000 0 H2_1 H -0.0811514144 0.3163974753 0.2940543076 H 0.0677642000 0 H3_1 H -0.0709924743 0.3595896086 0.6949521848 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_731 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.3775974151 _cell_length_b 8.6636551110 _cell_length_c 13.9334526038 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.0457590346 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3775863744 -0.0977055383 0.0772019289 S2 -0.0456008000 3 C8_0 C -0.4301851384 0.0609819490 0.1044276545 C3 0.4517458000 2 C11_0 C -0.3048919305 0.0135446150 0.0639890167 C3 0.0995224000 2 N0_0 N -0.4991831878 0.0627254512 0.1234405491 N -0.5066723000 2 C9_0 C -0.3916733870 0.1956260654 0.1027519731 C3 -0.4854364000 2 C1_0 C -0.2365427005 -0.0571949209 0.0362179275 C4 -0.1639421000 3 C10_0 C -0.3210545631 0.1657181856 0.0812059403 C3 -0.1193350000 2 C2_0 C -0.5461405982 -0.0533301618 0.1407858796 C3 0.4659746000 2 H0_0 H -0.5222129327 0.1703411078 0.1307822729 H 0.3325750000 0 C0_0 C -0.4192191708 0.3452133866 0.1180776956 C2 0.5043514000 1 H1_0 H -0.1984785752 0.0307818878 0.0397845243 H 0.0677642000 0 H2_0 H -0.2260101199 -0.1025030932 -0.0394811116 H 0.0677642000 0 H3_0 H -0.2298048176 -0.1513865053 0.0859463015 H 0.0677642000 0 H8_0 H -0.2836847149 0.2557601365 0.0795514600 H 0.1201610000 0 C3_0 C -0.6166730100 -0.0162098838 0.1637299083 C3 -0.3694294000 2 C7_0 C -0.5290950781 -0.2114050824 0.1383325425 C3 -0.1393062000 2 N2_0 N -0.4405225686 0.4710746902 0.1284987923 N -0.4826460000 1 N1_0 N -0.6410699416 0.1393531221 0.1689837507 N 0.6580224000 2 C4_0 C -0.6655447204 -0.1335992884 0.1841826271 C3 -0.0094750000 2 C6_0 C -0.5780689307 -0.3249539739 0.1586384786 C3 -0.1201610000 2 H7_0 H -0.4768375204 -0.2487538142 0.1224660119 H 0.1201610000 0 O0_0 O -0.7031044820 0.1631278344 0.1872027970 O1 -0.3770620000 2 O1_0 O -0.5996703265 0.2506939100 0.1548198908 O1 -0.3770620000 2 C5_0 C -0.6467669503 -0.2868002901 0.1822517525 C3 -0.1201610000 2 H4_0 H -0.7182468773 -0.0998736261 0.2031856297 H 0.1201610000 0 H6_0 H -0.5620338269 -0.4449561586 0.1572226404 H 0.1201610000 0 H5_0 H -0.6850384480 -0.3761559905 0.2005029604 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_732 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.3823919880 _cell_length_b 3.8964538468 _cell_length_c 15.0924769824 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.6630483762 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6570050475 0.1662358034 -0.5812900837 S2 -0.0456008000 3 C8_0 C -0.6479199270 0.3029030182 -0.4705537073 C3 0.4517458000 2 C11_0 C -0.6978797859 0.2919643871 -0.5935328287 C3 0.0995224000 2 N0_0 N -0.6186557740 0.2685040120 -0.4114911087 N -0.5066723000 2 C9_0 C -0.6758360225 0.4494871644 -0.4450834887 C3 -0.4854364000 2 C1_0 C -0.7210538021 0.2384100225 -0.6804036067 C4 -0.1639421000 3 C10_0 C -0.7039954275 0.4370588579 -0.5157607700 C3 -0.1193350000 2 C2_0 C -0.5892317675 0.1263935998 -0.4214361800 C3 0.4659746000 2 H0_0 H -0.6183858495 0.3409253035 -0.3452114088 H 0.3325750000 0 C0_0 C -0.6751665438 0.5972902230 -0.3596806094 C2 0.5043514000 1 H1_0 H -0.7452470834 0.3419638237 -0.6751114644 H 0.0677642000 0 H2_0 H -0.7239307740 -0.0356992999 -0.6969156325 H 0.0677642000 0 H3_0 H -0.7120240135 0.3641369194 -0.7362608100 H 0.0677642000 0 H8_0 H -0.7279927773 0.5353332205 -0.5088816030 H 0.1201610000 0 C3_0 C -0.5636226028 0.0779828028 -0.3441848123 C3 -0.3694294000 2 C7_0 C -0.5823480744 0.0213313599 -0.5055935662 C3 -0.1393062000 2 N2_0 N -0.6739572437 0.7254682595 -0.2888677867 N -0.4826460000 1 N1_0 N -0.5666105142 0.1875129861 -0.2553829049 N 0.6580224000 2 C4_0 C -0.5337051875 -0.0770962182 -0.3530176942 C3 -0.0094750000 2 C6_0 C -0.5526843606 -0.1302301604 -0.5126813479 C3 -0.1201610000 2 H7_0 H -0.6000093300 0.0669243411 -0.5673490040 H 0.1201610000 0 O0_0 O -0.5436683081 0.1280649692 -0.1910115991 O1 -0.3770620000 2 O1_0 O -0.5922420777 0.3465080944 -0.2437778654 O1 -0.3770620000 2 C5_0 C -0.5281647625 -0.1831241012 -0.4361273344 C3 -0.1201610000 2 H4_0 H -0.5150366294 -0.1096708944 -0.2927116360 H 0.1201610000 0 H6_0 H -0.5485853917 -0.2058604414 -0.5792025982 H 0.1201610000 0 H5_0 H -0.5047970553 -0.3015456330 -0.4413691262 H 0.1201610000 0 H4_1 H -0.7646153103 -0.0723010463 -0.4985617624 H 0.1201610000 0 C4_1 C -0.7831796607 -0.0575521558 -0.4562486251 C3 -0.0094750000 2 C3_1 C -0.8135318019 0.0914438332 -0.4940834841 C3 -0.3694294000 2 C5_1 C -0.7773131397 -0.1753635151 -0.3685097941 C3 -0.1201610000 2 N1_1 N -0.8170470385 0.2061142853 -0.5856969432 N 0.6580224000 2 C2_1 C -0.8390390009 0.1280823208 -0.4420137582 C3 0.4659746000 2 C6_1 C -0.8020847243 -0.1420155307 -0.3166840120 C3 -0.1201610000 2 H5_1 H -0.7537064171 -0.2904025573 -0.3399357765 H 0.1201610000 0 O0_1 O -0.8427449214 0.3677118178 -0.6216729285 O1 -0.3770620000 2 O1_1 O -0.7945160546 0.1470527828 -0.6282125774 O1 -0.3770620000 2 N0_1 N -0.8683627936 0.2747249085 -0.4803027595 N -0.5066723000 2 C7_1 C -0.8320393600 0.0074373894 -0.3522003069 C3 -0.1393062000 2 H6_1 H -0.7979382650 -0.2320786396 -0.2471628941 H 0.1201610000 0 C8_1 C -0.8973445351 0.3192024941 -0.4501810019 C3 0.4517458000 2 H0_1 H -0.8679971427 0.3551008510 -0.5457381151 H 0.3325750000 0 H7_1 H -0.8499552578 0.0368742202 -0.3083120679 H 0.1201610000 0 S0_1 S -0.9068149415 0.1889737116 -0.3486133745 S2 -0.0456008000 3 C9_1 C -0.9246519739 0.4781414590 -0.5035431268 C3 -0.4854364000 2 C11_1 C -0.9471703207 0.3340478110 -0.3773233440 C3 0.0995224000 2 C0_1 C -0.9236546224 0.6148465627 -0.5892828680 C2 0.5043514000 1 C10_1 C -0.9526408784 0.4833927744 -0.4608253133 C3 -0.1193350000 2 C1_1 C -0.9706956828 0.2871739995 -0.3144709299 C4 -0.1639421000 3 N2_1 N -0.9220533393 0.7290536920 -0.6601882551 N -0.4826460000 1 H8_1 H -0.9758018714 0.6026003456 -0.4911810831 H 0.1201610000 0 H1_1 H -0.9743821511 0.0144127071 -0.3009389489 H 0.0677642000 0 H2_1 H -0.9946090223 0.3988195374 -0.3442510388 H 0.0677642000 0 H3_1 H -0.9616337589 0.4118863327 -0.2493209582 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_733 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7705608497 _cell_length_b 8.0701080697 _cell_length_c 11.1290912498 _cell_angle_alpha 104.4796452402 _cell_angle_beta 84.2893229370 _cell_angle_gamma 64.1767393142 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0914380274 0.7833222085 0.5989106384 S2 -0.0456008000 3 C8_0 C 0.0878662668 0.6084166433 0.6604950125 C3 0.4517458000 2 C11_0 C 0.2551891987 0.6126859368 0.4562616197 C3 0.0995224000 2 N0_0 N -0.0217521081 0.6398180103 0.7762189887 N -0.5066723000 2 C9_0 C 0.2133459838 0.4218578349 0.5720600831 C3 -0.4854364000 2 C1_0 C 0.3166594756 0.6814403636 0.3554079463 C4 -0.1639421000 3 C10_0 C 0.3067775181 0.4277047619 0.4570274084 C3 -0.1193350000 2 C2_0 C -0.1313887493 0.8045924885 0.8798579443 C3 0.4659746000 2 H0_0 H -0.0198842617 0.5188637942 0.7936045810 H 0.3325750000 0 C0_0 C 0.2444622981 0.2485730971 0.5958274139 C2 0.5043514000 1 H1_0 H 0.4602781104 0.5692694459 0.2925636075 H 0.0677642000 0 H2_0 H 0.3294929192 0.8127766110 0.3975209000 H 0.0677642000 0 H3_0 H 0.2102019999 0.7158209973 0.2953702948 H 0.0677642000 0 H8_0 H 0.4119695704 0.2958118226 0.3799505900 H 0.1201610000 0 C3_0 C -0.2297336503 0.7954113958 0.9924816702 C3 -0.3694294000 2 C7_0 C -0.1538793433 0.9893774443 0.8837853823 C3 -0.1393062000 2 N2_0 N 0.2705887779 0.1043194510 0.6153781361 N -0.4826460000 1 N1_0 N -0.2300725160 0.6212741124 0.9996882878 N 0.6580224000 2 C4_0 C -0.3337087737 0.9608437178 1.1020993072 C3 -0.0094750000 2 C6_0 C -0.2602783113 1.1516711879 0.9916858853 C3 -0.1201610000 2 H7_0 H -0.0822186218 1.0059802537 0.8020720358 H 0.1201610000 0 O0_0 O -0.1317858343 0.4646460194 0.9052500364 O1 -0.3770620000 2 O1_0 O -0.3270749706 0.6246173978 1.0971582875 O1 -0.3770620000 2 C5_0 C -0.3487942377 1.1376570829 1.1022496389 C3 -0.1201610000 2 H4_0 H -0.3990940475 0.9434314384 1.1859260466 H 0.1201610000 0 H6_0 H -0.2709804782 1.2903939460 0.9906662919 H 0.1201610000 0 H5_0 H -0.4284116205 1.2654143787 1.1874090314 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_734 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2513452182 _cell_length_b 14.2736556462 _cell_length_c 12.9604484928 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.6716056989 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7399288189 0.6597280932 0.6947341103 S2 -0.0456008000 3 C8_0 C -0.7499342611 0.5823566714 0.5950880964 C3 0.4517458000 2 C11_0 C -0.8891489232 0.5888634056 0.8108547847 C3 0.0995224000 2 N0_0 N -0.6552344838 0.5913964741 0.4779084477 N -0.5066723000 2 C9_0 C -0.8685709660 0.5037464978 0.6517905321 C3 -0.4854364000 2 C1_0 C -0.9332820353 0.6190396270 0.9297377357 C4 -0.1639421000 3 C10_0 C -0.9464833227 0.5090311088 0.7741337531 C3 -0.1193350000 2 C2_0 C -0.5430423660 0.6625565611 0.4070023203 C3 0.4659746000 2 H0_0 H -0.6747733274 0.5368881296 0.4307072468 H 0.3325750000 0 C0_0 C -0.9025308783 0.4282526809 0.5923034497 C2 0.5043514000 1 H1_0 H -0.9611998822 0.6948648759 0.9415690571 H 0.0677642000 0 H2_0 H -0.8031535420 0.6024073194 0.9487149307 H 0.0677642000 0 H3_0 H -1.0706761065 0.5827421859 0.9924802066 H 0.0677642000 0 H8_0 H -1.0428803410 0.4548251717 0.8319429810 H 0.1201610000 0 C3_0 C -0.4623404774 0.6529522818 0.2843417780 C3 -0.3694294000 2 C7_0 C -0.4995972500 0.7475280818 0.4476978492 C3 -0.1393062000 2 N2_0 N -0.9276709482 0.3656992931 0.5413250854 N -0.4826460000 1 N1_0 N -0.5084551390 0.5741473870 0.2313929919 N 0.6580224000 2 C4_0 C -0.3352384445 0.7226043676 0.2101237614 C3 -0.0094750000 2 C6_0 C -0.3782288840 0.8161204699 0.3730098630 C3 -0.1201610000 2 H7_0 H -0.5619277401 0.7605652669 0.5396104335 H 0.1201610000 0 O0_0 O -0.6102902799 0.5062947633 0.2935851106 O1 -0.3770620000 2 O1_0 O -0.4490091261 0.5735092498 0.1249495279 O1 -0.3770620000 2 C5_0 C -0.2905839574 0.8031764121 0.2532897804 C3 -0.1201610000 2 H4_0 H -0.2758420076 0.7122675592 0.1178561848 H 0.1201610000 0 H6_0 H -0.3525323471 0.8811720529 0.4086099729 H 0.1201610000 0 H5_0 H -0.1948324891 0.8569495314 0.1947096620 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_735 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4239423095 _cell_length_b 7.9156634946 _cell_length_c 12.0330693810 _cell_angle_alpha 78.4267971759 _cell_angle_beta 83.2764113561 _cell_angle_gamma 116.4857595187 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2877149947 0.0995404952 0.6641219855 S2 -0.0456008000 3 C8_0 C 0.0950439636 -0.1436099603 0.7090811929 C3 0.4517458000 2 C11_0 C 0.3243145968 0.1052054538 0.5177580488 C3 0.0995224000 2 N0_0 N -0.0172901614 -0.2525429405 0.8211669588 N -0.5066723000 2 C9_0 C 0.0616316090 -0.2164013484 0.6118922646 C3 -0.4854364000 2 C1_0 C 0.4837393742 0.2881056563 0.4270647177 C4 -0.1639421000 3 C10_0 C 0.1932220292 -0.0731455055 0.5043407006 C3 -0.1193350000 2 C2_0 C 0.0205243964 -0.2262431250 0.9268730036 C3 0.4659746000 2 H0_0 H -0.1521117053 -0.3822748501 0.8315327979 H 0.3325750000 0 C0_0 C -0.0828863123 -0.4119277920 0.6209458896 C2 0.5043514000 1 H1_0 H 0.6333811105 0.3477902841 0.4514093550 H 0.0677642000 0 H2_0 H 0.4379751746 0.4037186650 0.4139360580 H 0.0677642000 0 H3_0 H 0.5036690034 0.2554148650 0.3435256766 H 0.0677642000 0 H8_0 H 0.1926663583 -0.1062421051 0.4209168348 H 0.1201610000 0 C3_0 C -0.1212571161 -0.3675383288 1.0334557650 C3 -0.3694294000 2 C7_0 C 0.1987165832 -0.0654600353 0.9381298832 C3 -0.1393062000 2 N2_0 N -0.2032525063 -0.5747426993 0.6286270027 N -0.4826460000 1 N1_0 N -0.3040991202 -0.5419103194 1.0355791083 N 0.6580224000 2 C4_0 C -0.0836447273 -0.3424764048 1.1424414480 C3 -0.0094750000 2 C6_0 C 0.2326314632 -0.0435375677 1.0461957354 C3 -0.1201610000 2 H7_0 H 0.3149152340 0.0433529469 0.8606925529 H 0.1201610000 0 O0_0 O -0.4163970731 -0.6630430806 1.1311426000 O1 -0.3770620000 2 O1_0 O -0.3483576524 -0.5713339386 0.9401838973 O1 -0.3770620000 2 C5_0 C 0.0907470139 -0.1819021778 1.1494664342 C3 -0.1201610000 2 H4_0 H -0.1961809358 -0.4540794387 1.2201886169 H 0.1201610000 0 H6_0 H 0.3717071085 0.0836146232 1.0503196404 H 0.1201610000 0 H5_0 H 0.1197893942 -0.1654267795 1.2341727802 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_736 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.7833761797 _cell_length_b 3.8357629501 _cell_length_c 15.2756685577 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.1239901520 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3308155767 0.4454402417 0.6249304322 S2 -0.0456008000 3 C8_0 C 0.3253309517 0.5538141144 0.5238848748 C3 0.4517458000 2 C11_0 C 0.3511553392 0.5830482060 0.5917318039 C3 0.0995224000 2 N0_0 N 0.3102993076 0.4845458285 0.4988335642 N -0.5066723000 2 C9_0 C 0.3389615777 0.6948340640 0.4666728025 C3 -0.4854364000 2 C1_0 C 0.3632012008 0.5695545136 0.6546567658 C4 -0.1639421000 3 C10_0 C 0.3535441361 0.7065270217 0.5064806850 C3 -0.1193350000 2 C2_0 C 0.2954382741 0.3951197093 0.5507369572 C3 0.4659746000 2 H0_0 H 0.3099308980 0.4643481981 0.4316812502 H 0.3325750000 0 C0_0 C 0.3382467916 0.8166791562 0.3804457906 C2 0.5043514000 1 H1_0 H 0.3750987226 0.6829147507 0.6233748612 H 0.0677642000 0 H2_0 H 0.3654739969 0.3011839178 0.6745733149 H 0.0677642000 0 H3_0 H 0.3584327066 0.7148096005 0.7156851274 H 0.0677642000 0 H8_0 H 0.3653326052 0.8082688571 0.4723757422 H 0.1201610000 0 C3_0 C 0.2822194055 0.2486237971 0.5120763435 C3 -0.3694294000 2 C7_0 C 0.2924052524 0.4425167239 0.6437508732 C3 -0.1393062000 2 N2_0 N 0.3378317224 0.9248350325 0.3091132725 N -0.4826460000 1 N1_0 N 0.2835268663 0.1937658169 0.4182460671 N 0.6580224000 2 C4_0 C 0.2672143083 0.1489025636 0.5656177510 C3 -0.0094750000 2 C6_0 C 0.2774918122 0.3454874187 0.6951202963 C3 -0.1201610000 2 H7_0 H 0.3016409951 0.5695348780 0.6762840698 H 0.1201610000 0 O0_0 O 0.2723204625 0.0304759159 0.3900665224 O1 -0.3770620000 2 O1_0 O 0.2959708886 0.3135621366 0.3661568328 O1 -0.3770620000 2 C5_0 C 0.2648021485 0.1951741376 0.6564928717 C3 -0.1201610000 2 H4_0 H 0.2576465317 0.0350618479 0.5332427680 H 0.1201610000 0 H6_0 H 0.2758186168 0.3880985561 0.7665171088 H 0.1201610000 0 H5_0 H 0.2530775792 0.1198736620 0.6970268157 H 0.1201610000 0 H8_1 H 0.3837679534 0.1849595702 0.5044476503 H 0.1201610000 0 C10_1 C 0.3957075878 0.2846078116 0.4718403277 C3 -0.1193350000 2 C9_1 C 0.4100225887 0.2938331933 0.5136661511 C3 -0.4854364000 2 C11_1 C 0.3984420111 0.4133153154 0.3870893314 C3 0.0995224000 2 C0_1 C 0.4105850281 0.1683792183 0.5996616207 C2 0.5043514000 1 C8_1 C 0.4238919837 0.4375377992 0.4584508370 C3 0.4517458000 2 S0_1 S 0.4189100988 0.5488091410 0.3566435739 S2 -0.0456008000 3 C1_1 C 0.3865548999 0.4410032742 0.3235977535 C4 -0.1639421000 3 N2_1 N 0.4112664980 0.0601901603 0.6707071169 N -0.4826460000 1 N0_1 N 0.4388577067 0.4796192459 0.4859872936 N -0.5066723000 2 H1_1 H 0.3845811128 0.7130021896 0.3054809631 H 0.0677642000 0 H2_1 H 0.3745272025 0.3302104704 0.3537460474 H 0.0677642000 0 H3_1 H 0.3912412736 0.3007094351 0.2617124413 H 0.0677642000 0 C2_1 C 0.4536904848 0.6160368318 0.4446104053 C3 0.4659746000 2 H0_1 H 0.4395104112 0.4014966907 0.5503880094 H 0.3325750000 0 C3_1 C 0.4673464931 0.6426519134 0.4919797120 C3 -0.3694294000 2 C7_1 C 0.4564778462 0.7362051701 0.3558406199 C3 -0.1393062000 2 N1_1 N 0.4664135849 0.5286370774 0.5822733232 N 0.6580224000 2 C4_1 C 0.4826375531 0.7803107598 0.4504701961 C3 -0.0094750000 2 C6_1 C 0.4716037998 0.8757299527 0.3167723045 C3 -0.1201610000 2 H7_1 H 0.4467601512 0.7167769251 0.3156273816 H 0.1201610000 0 O0_1 O 0.4533492539 0.3786044999 0.6212908782 O1 -0.3770620000 2 O1_1 O 0.4785266744 0.5767827535 0.6204930627 O1 -0.3770620000 2 C5_1 C 0.4848695074 0.8983712225 0.3638770365 C3 -0.1201610000 2 H4_1 H 0.4926525739 0.7861208105 0.4887960834 H 0.1201610000 0 H6_1 H 0.4730517287 0.9646697702 0.2481403683 H 0.1201610000 0 H5_1 H 0.4968005441 1.0061623641 0.3334776472 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_737 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 4.0060360510 _cell_length_b 7.2325907383 _cell_length_c 20.7405010335 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.5323530818 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3218294328 0.8649985398 -0.1889363236 S2 -0.0456008000 3 C8_0 C -0.1635367880 0.6496514817 -0.1704452604 C3 0.4517458000 2 C11_0 C -0.2000110970 0.8478631721 -0.2693884374 C3 0.0995224000 2 N0_0 N -0.1770542189 0.5596728197 -0.1122549369 N -0.5066723000 2 C9_0 C -0.0131250946 0.5696351475 -0.2251230901 C3 -0.4854364000 2 C1_0 C -0.2797773354 0.9976115315 -0.3160635287 C4 -0.1639421000 3 C10_0 C -0.0384427041 0.6841259230 -0.2808890741 C3 -0.1193350000 2 C2_0 C -0.3103527975 0.6070797674 -0.0537510686 C3 0.4659746000 2 H0_0 H -0.0736251578 0.4280920612 -0.1109837704 H 0.3325750000 0 C0_0 C 0.1489450723 0.3971211403 -0.2227162977 C2 0.5043514000 1 H1_0 H -0.1757655589 1.1309410692 -0.3008601322 H 0.0677642000 0 H2_0 H -0.5508089403 1.0164306583 -0.3199538136 H 0.0677642000 0 H3_0 H -0.1803026730 0.9610367450 -0.3637542241 H 0.0677642000 0 H8_0 H 0.0614641690 0.6464580612 -0.3280343522 H 0.1201610000 0 C3_0 C -0.2862314669 0.4814889487 -0.0003376422 C3 -0.3694294000 2 C7_0 C -0.4734103365 0.7774529695 -0.0417426873 C3 -0.1393062000 2 N2_0 N 0.2860179667 0.2545162086 -0.2185818889 N -0.4826460000 1 N1_0 N -0.1080969996 0.3103137336 -0.0042193275 N 0.6580224000 2 C4_0 C -0.4299032601 0.5256404328 0.0598473383 C3 -0.0094750000 2 C6_0 C -0.6115116055 0.8184695160 0.0179534584 C3 -0.1201610000 2 H7_0 H -0.4934515213 0.8799729628 -0.0798688299 H 0.1201610000 0 O0_0 O 0.0106247116 0.2566570020 -0.0578648454 O1 -0.3770620000 2 O1_0 O -0.0671487589 0.2174752312 0.0459072900 O1 -0.3770620000 2 C5_0 C -0.5939513259 0.6913517251 0.0691197119 C3 -0.1201610000 2 H4_0 H -0.4075361614 0.4244907380 0.0983482597 H 0.1201610000 0 H6_0 H -0.7377349520 0.9508474686 0.0245564317 H 0.1201610000 0 H5_0 H -0.7074934355 0.7231371757 0.1156743150 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_738 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.8752676111 _cell_length_b 7.3264984744 _cell_length_c 41.5379942458 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.7212574502 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9482965669 0.7549696153 -0.8400125508 S2 -0.0456008000 3 C8_0 C -1.0902162953 0.9702568114 -0.8502974799 C3 0.4517458000 2 C11_0 C -1.0802042429 0.7847027861 -0.7996922096 C3 0.0995224000 2 N0_0 N -1.0293690317 1.0508556341 -0.8800301558 N -0.5066723000 2 C9_0 C -1.2385588352 1.0602212128 -0.8232708079 C3 -0.4854364000 2 C1_0 C -1.0369048818 0.6365284279 -0.7756588701 C4 -0.1639421000 3 C10_0 C -1.2269767205 0.9529870819 -0.7946236258 C3 -0.1193350000 2 C2_0 C -0.9867032326 0.9671323721 -0.9096249215 C3 0.4659746000 2 H0_0 H -0.9665671982 1.1878222063 -0.8808578773 H 0.3325750000 0 C0_0 C -1.3940223603 1.2336592734 -0.8246924689 C2 0.5043514000 1 H1_0 H -1.1694612460 0.5113936805 -0.7826358573 H 0.0677642000 0 H2_0 H -1.1441295691 0.6802646900 -0.7518655223 H 0.0677642000 0 H3_0 H -0.7638572413 0.6008438455 -0.7736423260 H 0.0677642000 0 H8_0 H -1.3292689637 0.9999960073 -0.7711641833 H 0.1201610000 0 C3_0 C -0.8232606604 1.0597892150 -0.9367391033 C3 -0.3694294000 2 C7_0 C -1.1054000630 0.7877955779 -0.9147190109 C3 -0.1393062000 2 N2_0 N -1.5324886803 1.3755015920 -0.8256698056 N -0.4826460000 1 N1_0 N -0.6901224223 1.2416761654 -0.9343791580 N 0.6580224000 2 C4_0 C -0.7785544185 0.9722254630 -0.9668153677 C3 -0.0094750000 2 C6_0 C -1.0636055375 0.7049746010 -0.9446030839 C3 -0.1201610000 2 H7_0 H -1.2410905926 0.7150341958 -0.8949537146 H 0.1201610000 0 O0_0 O -0.5123665572 1.3067544416 -0.9576515828 O1 -0.3770620000 2 O1_0 O -0.7526605728 1.3322167710 -0.9087942638 O1 -0.3770620000 2 C5_0 C -0.8968323710 0.7964800583 -0.9708553608 C3 -0.1201610000 2 H4_0 H -0.6473887014 1.0462768725 -0.9866251354 H 0.1201610000 0 H6_0 H -1.1684110674 0.5683274320 -0.9475801790 H 0.1201610000 0 H5_0 H -0.8613204995 0.7313139984 -0.9943425381 H 0.1201610000 0 H8_1 H -0.6658612436 0.8922289358 -0.7324205992 H 0.1201610000 0 C10_1 C -0.7676354945 0.9384015683 -0.7088872023 C3 -0.1193350000 2 C9_1 C -0.7560503225 0.8297612211 -0.6804670980 C3 -0.4854364000 2 C11_1 C -0.9191479694 1.1052878990 -0.7037145455 C3 0.0995224000 2 C0_1 C -0.6002430347 0.6566125427 -0.6792312074 C2 0.5043514000 1 C8_1 C -0.9076690414 0.9178679999 -0.6531720395 C3 0.4517458000 2 S0_1 S -1.0513104852 1.1324832949 -0.6632925375 S2 -0.0456008000 3 C1_1 C -0.9729719572 1.2530220960 -0.7275741699 C4 -0.1639421000 3 N2_1 N -0.4650685836 0.5139307265 -0.6779122739 N -0.4826460000 1 N0_1 N -0.9294233525 0.8372034473 -0.6233449644 N -0.5066723000 2 H1_1 H -0.8486855169 1.3804624864 -0.7205448847 H 0.0677642000 0 H2_1 H -1.2484049242 1.2836271741 -0.7295125337 H 0.0677642000 0 H3_1 H -0.8633674802 1.2116118995 -0.7514179833 H 0.0677642000 0 C2_1 C -1.0625645742 0.8959162907 -0.5938830545 C3 0.4659746000 2 H0_1 H -0.8259833030 0.7069499437 -0.6217775722 H 0.3325750000 0 C3_1 C -1.0436636855 0.7801595897 -0.5661328527 C3 -0.3694294000 2 C7_1 C -1.2220470500 1.0678978731 -0.5888871511 C3 -0.1393062000 2 N1_1 N -0.8880286462 0.6023481758 -0.5676538311 N 0.6580224000 2 C4_1 C -1.1725496993 0.8396210916 -0.5355827493 C3 -0.0094750000 2 C6_1 C -1.3514439382 1.1227434541 -0.5586686968 C3 -0.1201610000 2 H7_1 H -1.2456238447 1.1611967540 -0.6089935551 H 0.1201610000 0 O0_1 O -0.8868448999 0.5077015962 -0.5426874717 O1 -0.3770620000 2 O1_1 O -0.7516234693 0.5444049115 -0.5942356721 O1 -0.3770620000 2 C5_1 C -1.3258710666 1.0089079563 -0.5316884285 C3 -0.1201610000 2 H4_1 H -1.1439632614 0.7489984380 -0.5151734437 H 0.1201610000 0 H6_1 H -1.4755803292 1.2559343126 -0.5561103028 H 0.1201610000 0 H5_1 H -1.4224464465 1.0523676995 -0.5077990456 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_739 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.1293266617 _cell_length_b 4.5550777566 _cell_length_c 34.4199143518 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.8504519046 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4280109948 1.1688358482 -0.6520539940 S2 -0.0456008000 3 C8_0 C 0.4774610902 0.9928166130 -0.6431000451 C3 0.4517458000 2 C11_0 C 0.4507758300 1.3560361371 -0.6921610218 C3 0.0995224000 2 N0_0 N 0.4859001137 0.7997346879 -0.6138221569 N -0.5066723000 2 C9_0 C 0.5104296078 1.0790902361 -0.6707463051 C3 -0.4854364000 2 C1_0 C 0.4228395364 1.5526648607 -0.7159644147 C4 -0.1639421000 3 C10_0 C 0.4947474626 1.2873523767 -0.6979080781 C3 -0.1193350000 2 C2_0 C 0.4593339926 0.6789049860 -0.5847805615 C3 0.4659746000 2 H0_0 H 0.5179443897 0.7159499589 -0.6131524207 H 0.3325750000 0 C0_0 C 0.5532364950 0.9556370636 -0.6726960606 C2 0.5043514000 1 H1_0 H 0.4092777734 1.4349807127 -0.7408360869 H 0.0677642000 0 H2_0 H 0.4429158098 1.7361529129 -0.7276382945 H 0.0677642000 0 H3_0 H 0.3947900017 1.6438429728 -0.6986888866 H 0.0677642000 0 H8_0 H 0.5161507083 1.3822813152 -0.7206983447 H 0.1201610000 0 C3_0 C 0.4773447075 0.4657094509 -0.5589681742 C3 -0.3694294000 2 C7_0 C 0.4141069811 0.7509116300 -0.5788093714 C3 -0.1393062000 2 N2_0 N 0.5881986091 0.8429760121 -0.6751275011 N -0.4826460000 1 N1_0 N 0.5223444322 0.3625176706 -0.5629362851 N 0.6580224000 2 C4_0 C 0.4505697917 0.3377942734 -0.5292377087 C3 -0.0094750000 2 C6_0 C 0.3882110310 0.6207318223 -0.5495691358 C3 -0.1201610000 2 H7_0 H 0.3984444265 0.9085838406 -0.5976171011 H 0.1201610000 0 O0_0 O 0.5482323235 0.4706920971 -0.5891676477 O1 -0.3770620000 2 O1_0 O 0.5353352279 0.1659199257 -0.5408946296 O1 -0.3770620000 2 C5_0 C 0.4062803970 0.4133126986 -0.5244740119 C3 -0.1201610000 2 H4_0 H 0.4654928508 0.1753903222 -0.5106044536 H 0.1201610000 0 H6_0 H 0.3532710860 0.6809586122 -0.5464459946 H 0.1201610000 0 H5_0 H 0.3855434433 0.3082589078 -0.5019093187 H 0.1201610000 0 N2_1 N 0.3348924658 0.5753209949 -0.6469185780 N -0.4826460000 1 C0_1 C 0.2989914407 0.6157430364 -0.6578083520 C2 0.5043514000 1 C9_1 C 0.2561671240 0.6648839662 -0.6714862841 C3 -0.4854364000 2 C8_1 C 0.2250259884 0.8540844792 -0.6531077966 C3 0.4517458000 2 C10_1 C 0.2396265755 0.5297056547 -0.7055358812 C3 -0.1193350000 2 S0_1 S 0.1766740931 0.8587320792 -0.6785234088 S2 -0.0456008000 3 N0_1 N 0.2334172120 1.0054948201 -0.6198441340 N -0.5066723000 2 C11_1 C 0.1972427069 0.6128011319 -0.7132863774 C3 0.0995224000 2 H8_1 H 0.2586598785 0.3740875011 -0.7234236420 H 0.1201610000 0 C2_1 C 0.2079811561 1.1975018333 -0.5977780675 C3 0.4659746000 2 H0_1 H 0.2644006363 0.9768031887 -0.6081879187 H 0.3325750000 0 C1_1 C 0.1689835881 0.5153825147 -0.7455513962 C4 -0.1639421000 3 C3_1 C 0.2261407994 1.3374273650 -0.5645660212 C3 -0.3694294000 2 C7_1 C 0.1638050716 1.2689297902 -0.6061109673 C3 -0.1393062000 2 H1_1 H 0.1604601386 0.6970766966 -0.7650049953 H 0.0677642000 0 H2_1 H 0.1869716934 0.3502156545 -0.7631492600 H 0.0677642000 0 H3_1 H 0.1378069334 0.4176234993 -0.7340892233 H 0.0677642000 0 N1_1 N 0.2705771633 1.2835435443 -0.5525839503 N 0.6580224000 2 C4_1 C 0.2006095618 1.5355492795 -0.5417767746 C3 -0.0094750000 2 C6_1 C 0.1391533696 1.4638233434 -0.5832434661 C3 -0.1201610000 2 H7_1 H 0.1479462108 1.1731458204 -0.6309576215 H 0.1201610000 0 O0_1 O 0.2940682650 1.0903938803 -0.5701277504 O1 -0.3770620000 2 O1_1 O 0.2852112348 1.4261712126 -0.5249661564 O1 -0.3770620000 2 C5_1 C 0.1573545239 1.5987809872 -0.5508241701 C3 -0.1201610000 2 H4_1 H 0.2157576583 1.6369569934 -0.5169561374 H 0.1201610000 0 H6_1 H 0.1051746588 1.5136915598 -0.5906982941 H 0.1201610000 0 H5_1 H 0.1375503396 1.7516581688 -0.5331535514 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_740 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.8918472305 _cell_length_b 8.4211721455 _cell_length_c 25.7765106232 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.9033687852 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7468414179 0.7644871890 0.2411321251 S2 -0.0456008000 3 C8_0 C -0.7924864970 0.9355687314 0.2182134162 C3 0.4517458000 2 C11_0 C -0.6607239354 0.8670623803 0.2708903546 C3 0.0995224000 2 N0_0 N -0.8720771589 0.9472242884 0.1918387444 N -0.5066723000 2 C9_0 C -0.7396712380 1.0687898876 0.2326511303 C3 -0.4854364000 2 C1_0 C -0.5994359227 0.7783781509 0.3026208075 C4 -0.1639421000 3 C10_0 C -0.6658390261 1.0270914409 0.2628737374 C3 -0.1193350000 2 C2_0 C -0.9271006981 0.8351005801 0.1712686613 C3 0.4659746000 2 H0_0 H -0.8995694305 1.0606773844 0.1863765066 H 0.3325750000 0 C0_0 C -0.7602088882 1.2253568144 0.2191403131 C2 0.5043514000 1 H1_0 H -0.5758575550 0.6568214983 0.2866993780 H 0.0677642000 0 H2_0 H -0.6602420003 0.7701046112 0.3474944971 H 0.0677642000 0 H3_0 H -0.5151748613 0.8385558349 0.2996540612 H 0.0677642000 0 H8_0 H -0.6194463010 1.1144308168 0.2784546464 H 0.1201610000 0 C3_0 C -1.0145984710 0.8825005083 0.1485860498 C3 -0.3694294000 2 C7_0 C -0.9023375819 0.6708403372 0.1706952643 C3 -0.1393062000 2 N2_0 N -0.7783559507 1.3550591960 0.2078538991 N -0.4826460000 1 N1_0 N -1.0509480638 1.0441656464 0.1480290177 N 0.6580224000 2 C4_0 C -1.0705843133 0.7692293022 0.1264284242 C3 -0.0094750000 2 C6_0 C -0.9589836064 0.5615836755 0.1488354923 C3 -0.1201610000 2 H7_0 H -0.8370467769 0.6257261087 0.1870837828 H 0.1201610000 0 O0_0 O -0.9969838124 1.1529203741 0.1635272686 O1 -0.3770620000 2 O1_0 O -1.1355937234 1.0765920675 0.1325647850 O1 -0.3770620000 2 C5_0 C -1.0435255936 0.6098101756 0.1261315025 C3 -0.1201610000 2 H4_0 H -1.1361091540 0.8116093800 0.1097505588 H 0.1201610000 0 H6_0 H -0.9371534415 0.4361926729 0.1497190027 H 0.1201610000 0 H5_0 H -1.0883672488 0.5239049196 0.1089907562 H 0.1201610000 0 C4_1 C -0.4479576579 0.6387193056 0.1135912498 C3 -0.0094750000 2 C3_1 C -0.5288848460 0.6322927172 0.0859865240 C3 -0.3694294000 2 C5_1 C -0.4115660441 0.7826808986 0.1274956625 C3 -0.1201610000 2 H4_1 H -0.4130082930 0.5270616484 0.1222394031 H 0.1201610000 0 N1_1 N -0.5617135817 0.4768352290 0.0736685000 N 0.6580224000 2 C2_1 C -0.5738969540 0.7754328875 0.0706704099 C3 0.4659746000 2 C6_1 C -0.4556069277 0.9237302127 0.1132846058 C3 -0.1201610000 2 H5_1 H -0.3476863729 0.7868924618 0.1483075269 H 0.1201610000 0 O0_1 O -0.6308473662 0.4645895863 0.0468043872 O1 -0.3770620000 2 O1_1 O -0.5216621856 0.3571234477 0.0891025089 O1 -0.3770620000 2 N0_1 N -0.6504858575 0.7684918988 0.0425798742 N -0.5066723000 2 C7_1 C -0.5341277825 0.9203749613 0.0854704166 C3 -0.1393062000 2 H6_1 H -0.4267100884 1.0385421628 0.1231324548 H 0.1201610000 0 C8_1 C -0.7139326617 0.8848047863 0.0284264694 C3 0.4517458000 2 H0_1 H -0.6642931711 0.6524188716 0.0332134889 H 0.3325750000 0 H7_1 H -0.5622734184 1.0331401323 0.0738377624 H 0.1201610000 0 S0_1 S -0.7320008305 1.0795634448 0.0515705650 S2 -0.0456008000 3 C9_1 C -0.7794645588 0.8586757562 -0.0057225170 C3 -0.4854364000 2 C11_1 C -0.8291567358 1.1251486997 0.0179911807 C3 0.0995224000 2 C0_1 C -0.7824391663 0.7143590475 -0.0327363870 C2 0.5043514000 1 C10_1 C -0.8440771562 0.9965369304 -0.0110390278 C3 -0.1193350000 2 C1_1 C -0.8856980111 1.2855306228 0.0245240080 C4 -0.1639421000 3 N2_1 N -0.7873290243 0.5977696758 -0.0565695101 N -0.4826460000 1 H8_1 H -0.8981919157 0.9976816407 -0.0365984030 H 0.1201610000 0 H1_1 H -0.9640747650 1.2960371596 0.0652330737 H 0.0677642000 0 H2_1 H -0.8205226568 1.3799887079 0.0221906562 H 0.0677642000 0 H3_1 H -0.9189721593 1.3069349340 -0.0089489056 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_741 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1924734809 _cell_length_b 14.9918681736 _cell_length_c 20.4784559075 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.4327593216 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1364549486 0.7911006650 -0.8634336100 S2 -0.0456008000 3 C8_0 C -1.3568237955 0.8009138176 -0.8886632635 C3 0.4517458000 2 C11_0 C -1.1302501071 0.7389213200 -0.7867872903 C3 0.0995224000 2 N0_0 N -1.4578510930 0.8384325887 -0.9480044478 N -0.5066723000 2 C9_0 C -1.4226459000 0.7640496768 -0.8387075850 C3 -0.4854364000 2 C1_0 C -0.9637369847 0.7132912877 -0.7364517245 C4 -0.1639421000 3 C10_0 C -1.2919873913 0.7288841432 -0.7816898397 C3 -0.1193350000 2 C2_0 C -1.4200848096 0.8761868314 -1.0026409622 C3 0.4659746000 2 H0_0 H -1.5887141210 0.8380486176 -0.9553161170 H 0.3325750000 0 C0_0 C -1.5980219069 0.7642462513 -0.8439889643 C2 0.5043514000 1 H1_0 H -0.8719961191 0.6890092229 -0.7618455103 H 0.0677642000 0 H2_0 H -0.9835720674 0.6606879466 -0.7023394523 H 0.0677642000 0 H3_0 H -0.9034467860 0.7707965253 -0.7048794539 H 0.0677642000 0 H8_0 H -1.3196284682 0.6958257039 -0.7389032083 H 0.1201610000 0 C3_0 C -1.5548583193 0.9114698624 -1.0589599612 C3 -0.3694294000 2 C7_0 C -1.2518445425 0.8836844879 -1.0074077856 C3 -0.1393062000 2 N2_0 N -1.7434932683 0.7656502262 -0.8477210355 N -0.4826460000 1 N1_0 N -1.7310251163 0.9120342557 -1.0600938931 N 0.6580224000 2 C4_0 C -1.5188112751 0.9491881195 -1.1159367384 C3 -0.0094750000 2 C6_0 C -1.2188824068 0.9216676625 -1.0637661731 C3 -0.1201610000 2 H7_0 H -1.1438639269 0.8590032296 -0.9663338188 H 0.1201610000 0 O0_0 O -1.8405460120 0.9465388900 -1.1098061679 O1 -0.3770620000 2 O1_0 O -1.7725161782 0.8785460843 -1.0106018572 O1 -0.3770620000 2 C5_0 C -1.3528816306 0.9541913364 -1.1188998867 C3 -0.1201610000 2 H4_0 H -1.6246868417 0.9747411838 -1.1574489797 H 0.1201610000 0 H6_0 H -1.0867534658 0.9257877362 -1.0647813849 H 0.1201610000 0 H5_0 H -1.3274376821 0.9840646094 -1.1633204451 H 0.1201610000 0 H5_1 H -0.8471228959 0.9305415370 -0.7790601254 H 0.1201610000 0 C5_1 C -0.8748382745 0.9619133374 -0.7355436785 C3 -0.1201610000 2 C4_1 C -1.0410116012 0.9654081758 -0.7328774397 C3 -0.0094750000 2 C6_1 C -0.7435607509 0.9990598261 -0.6816191499 C3 -0.1201610000 2 C3_1 C -1.0797160332 1.0051256376 -0.6771602782 C3 -0.3694294000 2 H4_1 H -1.1459134106 0.9379741549 -0.7738051693 H 0.1201610000 0 C7_1 C -0.7784480752 1.0375471185 -0.6258931582 C3 -0.1393062000 2 H6_1 H -0.6117086741 0.9986868437 -0.6831659466 H 0.1201610000 0 N1_1 N -1.2564080801 1.0064415169 -0.6798562459 N 0.6580224000 2 C2_1 C -0.9467855252 1.0422955518 -0.6211107716 C3 0.4659746000 2 H7_1 H -0.6723790083 1.0658121809 -0.5857980166 H 0.1201610000 0 O0_1 O -1.3000800673 1.0425061722 -0.6317121604 O1 -0.3770620000 2 O1_1 O -1.3653806449 0.9719243780 -0.7298043778 O1 -0.3770620000 2 N0_1 N -0.9862244571 1.0800804279 -0.5669175625 N -0.5066723000 2 C8_1 C -0.8858742163 1.1178636827 -0.5074481435 C3 0.4517458000 2 H0_1 H -1.1172275146 1.0805528362 -0.5747106895 H 0.3325750000 0 S0_1 S -0.6655272410 1.1237436153 -0.4795155681 S2 -0.0456008000 3 C9_1 C -0.9541876755 1.1571513298 -0.4590508355 C3 -0.4854364000 2 C11_1 C -0.6622815254 1.1770177961 -0.4038557523 C3 0.0995224000 2 C0_1 C -1.1311800338 1.1623275002 -0.4680082425 C2 0.5043514000 1 C10_1 C -0.8251243208 1.1897546296 -0.4005566255 C3 -0.1193350000 2 C1_1 C -0.4958259788 1.2021988489 -0.3530770764 C4 -0.1639421000 3 N2_1 N -1.2785698506 1.1658754655 -0.4756792064 N -0.4826460000 1 H8_1 H -0.8544010842 1.2216484191 -0.3577456380 H 0.1201610000 0 H1_1 H -0.4962968360 1.2730464134 -0.3393807021 H 0.0677642000 0 H2_1 H -0.3886023545 1.1912343493 -0.3737710976 H 0.0677642000 0 H3_1 H -0.4729847293 1.1627392192 -0.3059541626 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_742 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9686938210 _cell_length_b 29.6179976063 _cell_length_c 20.3598028319 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2760540750 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8265519433 0.9516774723 0.8036572955 S2 -0.0456008000 3 C8_0 C -0.6779677185 0.9018960436 0.7703275920 C3 0.4517458000 2 C11_0 C -0.6952433231 0.9370061708 0.8824208006 C3 0.0995224000 2 N0_0 N -0.7118475680 0.8870309048 0.7069375070 N -0.5066723000 2 C9_0 C -0.5217736191 0.8755791653 0.8190457477 C3 -0.4854364000 2 C1_0 C -0.7577834097 0.9676698435 0.9389319911 C4 -0.1639421000 3 C10_0 C -0.5370461725 0.8959661430 0.8824209887 C3 -0.1193350000 2 C2_0 C -0.8596401087 0.9058444865 0.6525647331 C3 0.4659746000 2 H0_0 H -0.6349607360 0.8541446634 0.6976769063 H 0.3325750000 0 C0_0 C -0.3603217934 0.8344415748 0.8049435588 C2 0.5043514000 1 H1_0 H -0.6442856808 1.0009950962 0.9305829523 H 0.0677642000 0 H2_0 H -0.6483642510 0.9530131837 0.9836852477 H 0.0677642000 0 H3_0 H -1.0282306311 0.9729904657 0.9469431548 H 0.0677642000 0 H8_0 H -0.4293302272 0.8806825161 0.9263446110 H 0.1201610000 0 C3_0 C -0.9038682190 0.8793657632 0.5940632434 C3 -0.3694294000 2 C7_0 C -0.9734478988 0.9510171217 0.6503318420 C3 -0.1393062000 2 N2_0 N -0.2188799521 0.8009483450 0.7917434822 N -0.4826460000 1 N1_0 N -0.7844991370 0.8337897421 0.5886251877 N 0.6580224000 2 C4_0 C -1.0629335468 0.8978281890 0.5383566718 C3 -0.0094750000 2 C6_0 C -1.1269715875 0.9685292289 0.5947685109 C3 -0.1201610000 2 H7_0 H -0.9322015982 0.9734325311 0.6919303375 H 0.1201610000 0 O0_0 O -0.8360507126 0.8123943024 0.5367571300 O1 -0.3770620000 2 O1_0 O -0.6240814245 0.8161804997 0.6360923621 O1 -0.3770620000 2 C5_0 C -1.1753437167 0.9419522047 0.5382715039 C3 -0.1201610000 2 H4_0 H -1.0937417967 0.8762437326 0.4955244267 H 0.1201610000 0 H6_0 H -1.2080107800 1.0036634911 0.5955456471 H 0.1201610000 0 H5_0 H -1.2962704620 0.9557220309 0.4945642694 H 0.1201610000 0 O1_1 O -0.8552437661 1.0632064892 0.7249875369 O1 -0.3770620000 2 N1_1 N -0.6959416130 1.0795870420 0.6767875412 N 0.6580224000 2 O0_1 O -0.6607629385 1.0577754477 0.6248199982 O1 -0.3770620000 2 C3_1 C -0.5576339328 1.1241449352 0.6814181529 C3 -0.3694294000 2 C2_1 C -0.5844125997 1.1514376875 0.7394168904 C3 0.4659746000 2 C4_1 C -0.3977231671 1.1408335629 0.6249618330 C3 -0.0094750000 2 N0_1 N -0.7388046621 1.1346315211 0.7942251322 N -0.5066723000 2 C7_1 C -0.4458531447 1.1952683963 0.7362680273 C3 -0.1393062000 2 C5_1 C -0.2622015547 1.1837285565 0.6240627713 C3 -0.1201610000 2 H4_1 H -0.3842549433 1.1187604084 0.5823666106 H 0.1201610000 0 C8_1 C -0.7770440279 1.1516606608 0.8562867720 C3 0.4517458000 2 H0_1 H -0.8272009910 1.1021031026 0.7862755101 H 0.3325750000 0 C6_1 C -0.2875754869 1.2109329059 0.6803441061 C3 -0.1201610000 2 H7_1 H -0.4670963137 1.2181184602 0.7778151009 H 0.1201610000 0 H5_1 H -0.1387339345 1.1960055902 0.5799800909 H 0.1201610000 0 S0_1 S -0.6336492360 1.2027168363 0.8865247397 S2 -0.0456008000 3 C9_1 C -0.9403239436 1.1273114286 0.9060437591 C3 -0.4854364000 2 H6_1 H -0.1805008640 1.2447941089 0.6811311525 H 0.1201610000 0 C11_1 C -0.7751216150 1.1912239755 0.9655235933 C3 0.0995224000 2 C0_1 C -1.0977797303 1.0856193386 0.8931830542 C2 0.5043514000 1 C10_1 C -0.9349255247 1.1502795323 0.9677278616 C3 -0.1193350000 2 C1_1 C -0.7086066889 1.2239837275 1.0197287517 C4 -0.1639421000 3 N2_1 N -1.2320685298 1.0516028994 0.8796280948 N -0.4826460000 1 H8_1 H -1.0508406898 1.1367571270 1.0119032683 H 0.1201610000 0 H1_1 H -0.8406161299 1.2133686396 1.0643991037 H 0.0677642000 0 H2_1 H -0.7909423813 1.2582231531 1.0065760011 H 0.0677642000 0 H3_1 H -0.4383318027 1.2260509859 1.0314270562 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_743 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3557015344 _cell_length_b 10.2019710842 _cell_length_c 14.0760004794 _cell_angle_alpha 95.0828633520 _cell_angle_beta 92.4112979611 _cell_angle_gamma 89.5830216748 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6971081675 0.1970833004 0.9421689575 S2 -0.0456008000 3 C8_0 C 0.8712838056 0.1149099868 0.9120640983 C3 0.4517458000 2 C11_0 C 0.7995244156 0.3338935392 0.9952037213 C3 0.0995224000 2 N0_0 N 0.8860059721 -0.0078285510 0.8655093910 N -0.5066723000 2 C9_0 C 1.0050264642 0.1926433576 0.9427484843 C3 -0.4854364000 2 C1_0 C 0.7095140174 0.4501200906 1.0375400313 C4 -0.1639421000 3 C10_0 C 0.9615607257 0.3164455636 0.9901205865 C3 -0.1193350000 2 C2_0 C 0.7770753807 -0.1047277066 0.8379592715 C3 0.4659746000 2 H0_0 H 1.0014388685 -0.0390322176 0.8506369858 H 0.3325750000 0 C0_0 C 1.1629778292 0.1492823714 0.9271339389 C2 0.5043514000 1 H1_0 H 0.7889291853 0.5100402534 1.0876647665 H 0.0677642000 0 H2_0 H 0.6070957219 0.4209783975 1.0770997057 H 0.0677642000 0 H3_0 H 0.6631566231 0.5123321796 0.9824226637 H 0.0677642000 0 H8_0 H 1.0486422812 0.3884891397 1.0208810352 H 0.1201610000 0 C3_0 C 0.8314069317 -0.2321005130 0.8004449942 C3 -0.3694294000 2 C7_0 C 0.6101864975 -0.0875205736 0.8458813468 C3 -0.1393062000 2 N2_0 N 1.2926083774 0.1098163320 0.9128725613 N -0.4826460000 1 N1_0 N 0.9969514566 -0.2619201160 0.7864688263 N 0.6580224000 2 C4_0 C 0.7217771925 -0.3344853610 0.7752489330 C3 -0.0094750000 2 C6_0 C 0.5042160350 -0.1886902301 0.8184638556 C3 -0.1201610000 2 H7_0 H 0.5605148026 0.0063031463 0.8736397213 H 0.1201610000 0 O0_0 O 1.1002471268 -0.1714485146 0.8037423171 O1 -0.3770620000 2 O1_0 O 1.0375776833 -0.3760630909 0.7575208679 O1 -0.3770620000 2 C5_0 C 0.5593430636 -0.3133873135 0.7831778830 C3 -0.1201610000 2 H4_0 H 0.7680992272 -0.4300332727 0.7488327767 H 0.1201610000 0 H6_0 H 0.3761252294 -0.1705925240 0.8239712588 H 0.1201610000 0 H5_0 H 0.4758525593 -0.3928129405 0.7611716482 H 0.1201610000 0 O1_1 O 0.6141347156 0.1640265546 0.6951418871 O1 -0.3770620000 2 N1_1 N 0.5113324197 0.2540158645 0.7134408885 N 0.6580224000 2 O0_1 O 0.5538853494 0.3679338463 0.7432859146 O1 -0.3770620000 2 C3_1 C 0.3443078825 0.2238083756 0.6999012924 C3 -0.3694294000 2 C2_1 C 0.2869869146 0.0967693560 0.6614950110 C3 0.4659746000 2 C4_1 C 0.2361660949 0.3253298597 0.7266387007 C3 -0.0094750000 2 N0_1 N 0.3941233540 0.0005705122 0.6326394735 N -0.5066723000 2 C7_1 C 0.1192560940 0.0792011355 0.6536142967 C3 -0.1393062000 2 C5_1 C 0.0730698612 0.3040675154 0.7186442464 C3 -0.1201610000 2 H4_1 H 0.2849321942 0.4201370765 0.7546056237 H 0.1201610000 0 C8_1 C 0.3748503739 -0.1217262184 0.5854546243 C3 0.4517458000 2 H0_1 H 0.5111439109 0.0321061108 0.6468724685 H 0.3325750000 0 C6_1 C 0.0152129833 0.1797454138 0.6820389985 C3 -0.1201610000 2 H7_1 H 0.0674731972 -0.0141785366 0.6248319773 H 0.1201610000 0 H5_1 H -0.0091080107 0.3828242416 0.7414897325 H 0.1201610000 0 S0_1 S 0.1983332799 -0.2064133667 0.5591431523 S2 -0.0456008000 3 C9_1 C 0.5052008176 -0.1975899388 0.5518569480 C3 -0.4854364000 2 H6_1 H -0.1134869204 0.1617520641 0.6760183197 H 0.1201610000 0 C11_1 C 0.2950689682 -0.3409321031 0.5025386191 C3 0.0995224000 2 C0_1 C 0.6646244430 -0.1543658254 0.5676054213 C2 0.5043514000 1 C10_1 C 0.4569986653 -0.3210312649 0.5042292221 C3 -0.1193350000 2 C1_1 C 0.2022278571 -0.4582359596 0.4611254433 C4 -0.1639421000 3 N2_1 N 0.7956603075 -0.1155305440 0.5830654374 N -0.4826460000 1 H8_1 H 0.5403340387 -0.3909998041 0.4706314507 H 0.1201610000 0 H1_1 H 0.2791626171 -0.5226040683 0.4160144667 H 0.0677642000 0 H2_1 H 0.0983891152 -0.4313480835 0.4162826519 H 0.0677642000 0 H3_1 H 0.1589993093 -0.5161629869 0.5171561085 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_744 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.2705250084 _cell_length_b 8.1945911121 _cell_length_c 21.2793602887 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.3503234130 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6813951097 0.9534923782 -0.5546374748 S2 -0.0456008000 3 C8_0 C 0.7952365525 1.0518805876 -0.5756411373 C3 0.4517458000 2 C11_0 C 0.6697917871 0.9430592871 -0.4708537489 C3 0.0995224000 2 N0_0 N 0.8433799466 1.1205692727 -0.6376257246 N -0.5066723000 2 C9_0 C 0.8233561910 1.0725196020 -0.5193846113 C3 -0.4854364000 2 C1_0 C 0.5799646943 0.8699340304 -0.4206635143 C4 -0.1639421000 3 C10_0 C 0.7508780981 1.0106490343 -0.4599819772 C3 -0.1193350000 2 C2_0 C 0.8551799200 1.0533311980 -0.6988567831 C3 0.4659746000 2 H0_0 H 0.8620951067 1.2422973622 -0.6401023663 H 0.3325750000 0 C0_0 C 0.9136359838 1.1475520379 -0.5221971354 C2 0.5043514000 1 H1_0 H 0.5753796173 0.7380876325 -0.4283122490 H 0.0677642000 0 H2_0 H 0.5113588430 0.9247961541 -0.4235847774 H 0.0677642000 0 H3_0 H 0.5820233354 0.8923640247 -0.3703571934 H 0.0677642000 0 H8_0 H 0.7592282099 1.0152751626 -0.4110351865 H 0.1201610000 0 C3_0 C 0.8760089723 1.1514171769 -0.7575553580 C3 -0.3694294000 2 C7_0 C 0.8493032073 0.8830035468 -0.7068728547 C3 -0.1393062000 2 N2_0 N 0.9892015959 1.2085674720 -0.5252800170 N -0.4826460000 1 N1_0 N 0.8827933684 1.3259842590 -0.7556933288 N 0.6580224000 2 C4_0 C 0.8887807320 1.0799176083 -0.8199612840 C3 -0.0094750000 2 C6_0 C 0.8648677223 0.8138381864 -0.7688242879 C3 -0.1201610000 2 H7_0 H 0.8348803968 0.8054625953 -0.6631470453 H 0.1201610000 0 O0_0 O 0.8844177992 1.3939170259 -0.7025064217 O1 -0.3770620000 2 O1_0 O 0.8865725248 1.4068620409 -0.8059732512 O1 -0.3770620000 2 C5_0 C 0.8840922075 0.9125587376 -0.8259292666 C3 -0.1201610000 2 H4_0 H 0.9043015466 1.1597266288 -0.8631190537 H 0.1201610000 0 H6_0 H 0.8638257976 0.6812573599 -0.7732319645 H 0.1201610000 0 H5_0 H 0.8969818823 0.8576038840 -0.8747390525 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_745 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.0679715654 _cell_length_b 3.8566523622 _cell_length_c 15.7532894378 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.2432909453 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3266479276 1.0756741341 -0.0542848407 S2 -0.0456008000 3 C8_0 C -0.3011201455 1.0909459188 0.0591160005 C3 0.4517458000 2 C11_0 C -0.4067190116 0.8997898575 -0.0558041933 C3 0.0995224000 2 N0_0 N -0.2397656399 1.2117641685 0.1112193130 N -0.5066723000 2 C9_0 C -0.3531841051 0.9561875532 0.0943555457 C3 -0.4854364000 2 C1_0 C -0.4580770434 0.8225700413 -0.1408978912 C4 -0.1639421000 3 C10_0 C -0.4127162243 0.8496215450 0.0278346117 C3 -0.1193350000 2 C2_0 C -0.1834686570 1.3610184633 0.0918486808 C3 0.4659746000 2 H0_0 H -0.2332686018 1.1995979218 0.1787962123 H 0.3325750000 0 C0_0 C -0.3459164854 0.9320204711 0.1854681503 C2 0.5043514000 1 H1_0 H -0.5037524597 0.6979155770 -0.1284762634 H 0.0677642000 0 H2_0 H -0.4357905183 0.6516769797 -0.1820225794 H 0.0677642000 0 H3_0 H -0.4753827283 1.0592219192 -0.1792958257 H 0.0677642000 0 H8_0 H -0.4584975457 0.7402750643 0.0421902322 H 0.1201610000 0 C3_0 C -0.1266150255 1.4782728784 0.1619161496 C3 -0.3694294000 2 C7_0 C -0.1776769469 1.4090879623 0.0051894856 C3 -0.1393062000 2 N2_0 N -0.3387939151 0.9138500021 0.2615816963 N -0.4826460000 1 N1_0 N -0.1260694622 1.4516852211 0.2530767839 N 0.6580224000 2 C4_0 C -0.0680899433 1.6284093672 0.1436579208 C3 -0.0094750000 2 C6_0 C -0.1194897506 1.5579589215 -0.0112254368 C3 -0.1201610000 2 H7_0 H -0.2189277494 1.3259925530 -0.0507929636 H 0.1201610000 0 O0_0 O -0.1757143985 1.3015300576 0.2739968729 O1 -0.3770620000 2 O1_0 O -0.0766626279 1.5766551074 0.3101933874 O1 -0.3770620000 2 C5_0 C -0.0639989259 1.6673048360 0.0581111485 C3 -0.1201610000 2 H4_0 H -0.0262638753 1.7135924723 0.1985822260 H 0.1201610000 0 H6_0 H -0.1173576170 1.5897158314 -0.0792049934 H 0.1201610000 0 H5_0 H -0.0181490642 1.7838511582 0.0455174887 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_746 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.8356553375 _cell_length_b 6.6540633195 _cell_length_c 73.5632587333 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.8621514876 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4726762784 0.1952927036 -0.0451976476 S2 -0.0456008000 3 C8_0 C -0.7038038095 0.3846091550 -0.0512550204 C3 0.4517458000 2 C11_0 C -0.3477577680 0.3226104537 -0.0257979679 C3 0.0995224000 2 N0_0 N -0.8889004820 0.3885191874 -0.0659494306 N -0.5066723000 2 C9_0 C -0.6813650617 0.5424330015 -0.0385860378 C3 -0.4854364000 2 C1_0 C -0.1362584375 0.2285295652 -0.0130013902 C4 -0.1639421000 3 C10_0 C -0.4764463210 0.5047116615 -0.0243523663 C3 -0.1193350000 2 C2_0 C -0.9480810780 0.2540186054 -0.0797207466 C3 0.4659746000 2 H0_0 H -1.0184132778 0.5128507621 -0.0670835482 H 0.3325750000 0 C0_0 C -0.8543455708 0.7125923078 -0.0396603595 C2 0.5043514000 1 H1_0 H -0.0772626983 0.3352163031 -0.0021214267 H 0.0677642000 0 H2_0 H 0.0503992287 0.1834883562 -0.0198695093 H 0.0677642000 0 H3_0 H -0.2167740976 0.0925076915 -0.0066068281 H 0.0677642000 0 H8_0 H -0.4283458259 0.6105233209 -0.0133799050 H 0.1201610000 0 C3_0 C -1.1653036795 0.2971798842 -0.0931925444 C3 -0.3694294000 2 C7_0 C -0.8039589601 0.0712929534 -0.0816826382 C3 -0.1393062000 2 N2_0 N -1.0042042570 0.8510041112 -0.0405597042 N -0.4826460000 1 N1_0 N -1.3306179757 0.4755361195 -0.0927854221 N 0.6580224000 2 C4_0 C -1.2284434816 0.1619153807 -0.1074918429 C3 -0.0094750000 2 C6_0 C -0.8688060530 -0.0593651910 -0.0958926129 C3 -0.1201610000 2 H7_0 H -0.6372007168 0.0300702806 -0.0719442913 H 0.1201610000 0 O0_0 O -1.5169101416 0.5032579430 -0.1049335124 O1 -0.3770620000 2 O1_0 O -1.2884689282 0.6020472656 -0.0800563988 O1 -0.3770620000 2 C5_0 C -1.0826061860 -0.0150324105 -0.1089181143 C3 -0.1201610000 2 H4_0 H -1.3957599143 0.2000203418 -0.1172942406 H 0.1201610000 0 H6_0 H -0.7498745216 -0.1978986893 -0.0968658663 H 0.1201610000 0 H5_0 H -1.1351897245 -0.1186600291 -0.1200039888 H 0.1201610000 0 H5_1 H -0.8914039114 0.3821230851 -0.1303962948 H 0.1201610000 0 C5_1 C -0.9445919322 0.4850988539 -0.1415208308 C3 -0.1201610000 2 C4_1 C -0.7997334228 0.6623969342 -0.1430161136 C3 -0.0094750000 2 C6_1 C -1.1580140991 0.4395956568 -0.1545359191 C3 -0.1201610000 2 C3_1 C -0.8635084082 0.7968668673 -0.1573664115 C3 -0.3694294000 2 H4_1 H -0.6325586325 0.7013496215 -0.1332324214 H 0.1201610000 0 C7_1 C -1.2235349093 0.5694987465 -0.1687928674 C3 -0.1393062000 2 H6_1 H -1.2762228644 0.3007812993 -0.1535226254 H 0.1201610000 0 N1_1 N -0.6986236621 0.9754266338 -0.1578570268 N 0.6580224000 2 C2_1 C -1.0804988614 0.7525832670 -0.1708225204 C3 0.4659746000 2 H7_1 H -1.3899691774 0.5272448356 -0.1785163478 H 0.1201610000 0 O0_1 O -0.7410775864 1.1011127842 -0.1706464669 O1 -0.3770620000 2 O1_1 O -0.5124241980 1.0039989574 -0.1457149891 O1 -0.3770620000 2 N0_1 N -1.1403172291 0.8861113691 -0.1846632398 N -0.5066723000 2 C8_1 C -1.3233523566 0.8794150350 -0.1994628520 C3 0.4517458000 2 H0_1 H -1.0111866607 1.0106662231 -0.1836227608 H 0.3325750000 0 S0_1 S -1.5548001484 0.6895687273 -0.2052788692 S2 -0.0456008000 3 C9_1 C -1.3421759672 1.0337749031 -0.2124955945 C3 -0.4854364000 2 C11_1 C -1.6744360405 0.8117274602 -0.2250759495 C3 0.0995224000 2 C0_1 C -1.1693336025 1.2040177698 -0.2114788674 C2 0.5043514000 1 C10_1 C -1.5432322676 0.9923568207 -0.2268913616 C3 -0.1193350000 2 C1_1 C -1.8870975137 0.7158265294 -0.2376368927 C4 -0.1639421000 3 N2_1 N -1.0198736704 1.3426371085 -0.2104877150 N -0.4826460000 1 H8_1 H -1.5876121742 1.0946680645 -0.2381969820 H 0.1201610000 0 H1_1 H -2.0866554942 0.6979548836 -0.2313059622 H 0.0677642000 0 H2_1 H -1.8218701437 0.5652543983 -0.2417841850 H 0.0677642000 0 H3_1 H -1.9181692945 0.8078495459 -0.2499334288 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_747 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3995945447 _cell_length_b 11.8675069885 _cell_length_c 14.2637156164 _cell_angle_alpha 86.5797353909 _cell_angle_beta 94.1658562901 _cell_angle_gamma 105.6874632267 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6500700670 0.3545970536 0.9818507532 S2 -0.0456008000 3 C8_0 C 0.5282518806 0.3808020570 0.8786243415 C3 0.4517458000 2 C11_0 C 0.5216260130 0.2088586681 0.9913527520 C3 0.0995224000 2 N0_0 N 0.5582362235 0.4844263127 0.8264059792 N -0.5066723000 2 C9_0 C 0.3913121927 0.2783740627 0.8529323630 C3 -0.4854364000 2 C1_0 C 0.5665147677 0.1310499423 1.0704167294 C4 -0.1639421000 3 C10_0 C 0.3894039751 0.1820679222 0.9181709925 C3 -0.1193350000 2 C2_0 C 0.6693965722 0.5946093898 0.8442377018 C3 0.4659746000 2 H0_0 H 0.4807525748 0.4835190850 0.7628588357 H 0.3325750000 0 C0_0 C 0.2725961691 0.2715719595 0.7705582989 C2 0.5043514000 1 H1_0 H 0.5929535877 0.1750498064 1.1374905984 H 0.0677642000 0 H2_0 H 0.6936261472 0.1043735173 1.0575904300 H 0.0677642000 0 H3_0 H 0.4492820908 0.0520370571 1.0770810181 H 0.0677642000 0 H8_0 H 0.2904090073 0.0963654697 0.9104174184 H 0.1201610000 0 C3_0 C 0.6642210705 0.6909008286 0.7791939794 C3 -0.3694294000 2 C7_0 C 0.7905950709 0.6209256439 0.9259615512 C3 -0.1393062000 2 N2_0 N 0.1767789770 0.2658013970 0.7009645813 N -0.4826460000 1 N1_0 N 0.5429484872 0.6782445446 0.6954697696 N 0.6580224000 2 C4_0 C 0.7770816484 0.8046390912 0.7965837931 C3 -0.0094750000 2 C6_0 C 0.8983485600 0.7337005505 0.9420872761 C3 -0.1201610000 2 H7_0 H 0.8000725828 0.5525833161 0.9787835478 H 0.1201610000 0 O0_0 O 0.4533050518 0.5765300673 0.6702101680 O1 -0.3770620000 2 O1_0 O 0.5267948355 0.7678613713 0.6487399854 O1 -0.3770620000 2 C5_0 C 0.8933826183 0.8267034162 0.8771672067 C3 -0.1201610000 2 H4_0 H 0.7682767030 0.8741576686 0.7446648306 H 0.1201610000 0 H6_0 H 0.9866878980 0.7507490136 1.0069556092 H 0.1201610000 0 H5_0 H 0.9759730717 0.9156871642 0.8909993149 H 0.1201610000 0 O1_1 O 0.8041472996 0.3592325899 1.1955926812 O1 -0.3770620000 2 N1_1 N 0.9202359210 0.4484887577 1.2258410231 N 0.6580224000 2 O0_1 O 0.9573077237 0.5440584876 1.1774703661 O1 -0.3770620000 2 C3_1 C 1.0146487146 0.4420426274 1.3166431407 C3 -0.3694294000 2 C2_1 C 1.1480067071 0.5409341240 1.3574420634 C3 0.4659746000 2 C4_1 C 0.9706551966 0.3319245504 1.3648221583 C3 -0.0094750000 2 N0_1 N 1.1906561539 0.6477866172 1.3099042468 N -0.5066723000 2 C7_1 C 1.2291789834 0.5213023495 1.4476946206 C3 -0.1393062000 2 C5_1 C 1.0553524981 0.3162067787 1.4522451227 C3 -0.1201610000 2 H4_1 H 0.8675577759 0.2607356679 1.3304977598 H 0.1201610000 0 C8_1 C 1.3142397128 0.7526138184 1.3324848734 C3 0.4517458000 2 H0_1 H 1.1096083510 0.6463913714 1.2475492915 H 0.3325750000 0 C6_1 C 1.1845720261 0.4122822109 1.4935005647 C3 -0.1201610000 2 H7_1 H 1.3256762084 0.5927445058 1.4847628723 H 0.1201610000 0 H5_1 H 1.0209851347 0.2313199104 1.4899679634 H 0.1201610000 0 S0_1 S 1.4759026245 0.7760359706 1.4275835475 S2 -0.0456008000 3 C9_1 C 1.3320688639 0.8572689083 1.2778470837 C3 -0.4854364000 2 H6_1 H 1.2484850379 0.4015407739 1.5634720902 H 0.1201610000 0 C11_1 C 1.5711694761 0.9216080411 1.3944337273 C3 0.0995224000 2 C0_1 C 1.2206128436 0.8686009977 1.1953315408 C2 0.5043514000 1 C10_1 C 1.4791058060 0.9520953002 1.3143461858 C3 -0.1193350000 2 C1_1 C 1.7358546564 0.9940246565 1.4500939777 C4 -0.1639421000 3 N2_1 N 1.1315575767 0.8816988435 1.1261805492 N -0.4826460000 1 H8_1 H 1.5130527733 1.0401626289 1.2821574903 H 0.1201610000 0 H1_1 H 1.7242961283 0.9749833946 1.5260879367 H 0.0677642000 0 H2_1 H 1.7446267212 1.0872761963 1.4363872592 H 0.0677642000 0 H3_1 H 1.8678370242 0.9780191186 1.4306064111 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_748 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.0242116327 _cell_length_b 7.4118860242 _cell_length_c 17.8466440649 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.8623436672 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2738514344 0.7035353162 -0.8430954692 S2 -0.0456008000 3 C8_0 C -0.2649235297 0.5922728361 -0.9263886833 C3 0.4517458000 2 C11_0 C -0.2308627451 0.6474814435 -0.8051861017 C3 0.0995224000 2 N0_0 N -0.2874995379 0.5787287891 -0.9876493297 N -0.5066723000 2 C9_0 C -0.2294289172 0.5140190940 -0.9241500908 C3 -0.4854364000 2 C1_0 C -0.2202463973 0.7122541188 -0.7290650921 C4 -0.1639421000 3 C10_0 C -0.2107959532 0.5461933768 -0.8549229494 C3 -0.1193350000 2 C2_0 C -0.3230962838 0.6336359990 -1.0015036847 C3 0.4659746000 2 H0_0 H -0.2771774944 0.5042665856 -1.0323421263 H 0.3325750000 0 C0_0 C -0.2136727294 0.4191187287 -0.9848024144 C2 0.5043514000 1 H1_0 H -0.2430782437 0.6982113980 -0.6887710418 H 0.0677642000 0 H2_0 H -0.2118506729 0.8549569257 -0.7302331674 H 0.0677642000 0 H3_0 H -0.1967638759 0.6332742547 -0.7078569316 H 0.0677642000 0 H8_0 H -0.1831824889 0.4944227700 -0.8432085834 H 0.1201610000 0 C3_0 C -0.3405388987 0.5881307621 -1.0713746055 C3 -0.3694294000 2 C7_0 C -0.3444763622 0.7349696292 -0.9501208666 C3 -0.1393062000 2 N2_0 N -0.2002198381 0.3430393028 -1.0356460641 N -0.4826460000 1 N1_0 N -0.3218338046 0.4894255128 -1.1288612173 N 0.6580224000 2 C4_0 C -0.3774950883 0.6391279066 -1.0857039501 C3 -0.0094750000 2 C6_0 C -0.3807718193 0.7833090646 -0.9654425786 C3 -0.1201610000 2 H7_0 H -0.3323173875 0.7759608456 -0.8971207146 H 0.1201610000 0 O0_0 O -0.2886806907 0.4371271229 -1.1184500008 O1 -0.3770620000 2 O1_0 O -0.3381695367 0.4553550696 -1.1888907645 O1 -0.3770620000 2 C5_0 C -0.3976952692 0.7345217815 -1.0331791840 C3 -0.1201610000 2 H4_0 H -0.3897515241 0.6001894616 -1.1389058755 H 0.1201610000 0 H6_0 H -0.3968683404 0.8582334129 -0.9240860326 H 0.1201610000 0 H5_0 H -0.4265468820 0.7686397957 -1.0440343878 H 0.1201610000 0 H2_1 H -0.3606859784 0.8550883791 -0.7624713167 H 0.0677642000 0 C1_1 C -0.3802591443 0.9674573954 -0.7548217113 C4 -0.1639421000 3 C11_1 C -0.4086584663 0.9261400697 -0.6963505098 C3 0.0995224000 2 H1_1 H -0.3942722228 0.9934378910 -0.8082476707 H 0.0677642000 0 H3_1 H -0.3641870076 1.0890874716 -0.7407253301 H 0.0677642000 0 S0_1 S -0.3961202048 0.8231674085 -0.6126592925 S2 -0.0456008000 3 C10_1 C -0.4459045088 0.9614273786 -0.6975056027 C3 -0.1193350000 2 C8_1 C -0.4409087413 0.8275439568 -0.5780638878 C3 0.4517458000 2 C9_1 C -0.4647260285 0.9063611644 -0.6308686607 C3 -0.4854364000 2 H8_1 H -0.4596250586 1.0239725738 -0.7450747880 H 0.1201610000 0 N0_1 N -0.4533942412 0.7538794373 -0.5126024082 N -0.5066723000 2 C0_1 C -0.5033605447 0.9168754160 -0.6194301070 C2 0.5043514000 1 C2_1 C -0.4353811229 0.6916199202 -0.4503087743 C3 0.4659746000 2 H0_1 H -0.4819576827 0.7419309793 -0.5062654750 H 0.3325750000 0 N2_1 N -0.5355015777 0.9231491559 -0.6094571776 N -0.4826460000 1 C3_1 C -0.4561166308 0.6079866155 -0.3909925408 C3 -0.3694294000 2 C7_1 C -0.3966553839 0.7078062226 -0.4399351715 C3 -0.1393062000 2 N1_1 N -0.4957519488 0.5914557606 -0.3929182001 N 0.6580224000 2 C4_1 C -0.4381706098 0.5405616079 -0.3269393791 C3 -0.0094750000 2 C6_1 C -0.3795907980 0.6421137429 -0.3761629953 C3 -0.1201610000 2 H7_1 H -0.3797370493 0.7763933948 -0.4816956472 H 0.1201610000 0 O0_1 O -0.5135589785 0.6598338980 -0.4475136845 O1 -0.3770620000 2 O1_1 O -0.5122309647 0.5115887983 -0.3414105142 O1 -0.3770620000 2 C5_1 C -0.4001430059 0.5562894436 -0.3194162843 C3 -0.1201610000 2 H4_1 H -0.4551761073 0.4778779197 -0.2837088119 H 0.1201610000 0 H6_1 H -0.3496572497 0.6595858737 -0.3707268080 H 0.1201610000 0 H5_1 H -0.3862574017 0.5042663408 -0.2698349686 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_749 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9418800666 _cell_length_b 7.2526623339 _cell_length_c 82.8183765236 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6236011575 0.0550883371 0.9562244254 S2 -0.0456008000 3 C8_0 C 0.4711201158 0.2719619191 0.9515724051 C3 0.4517458000 2 C11_0 C 0.4961346506 0.0724067379 0.9762764986 C3 0.0995224000 2 N0_0 N 0.4910086055 0.3626988250 0.9370952512 N -0.5066723000 2 C9_0 C 0.3185160574 0.3525935269 0.9651726382 C3 -0.4854364000 2 C1_0 C 0.5645277932 -0.0786226204 0.9880270490 C4 -0.1639421000 3 C10_0 C 0.3374426455 0.2371267034 0.9790829538 C3 -0.1193350000 2 C2_0 C 0.6237072665 0.3150158920 0.9224212770 C3 0.4659746000 2 H0_0 H 0.3920941659 0.4955233698 0.9368016255 H 0.3325750000 0 C0_0 C 0.1560914348 0.5251467873 0.9645286080 C2 0.5043514000 1 H1_0 H 0.4703709802 -0.2115212714 0.9835790466 H 0.0677642000 0 H2_0 H 0.4384763517 -0.0477045419 0.9995360664 H 0.0677642000 0 H3_0 H 0.8374181213 -0.0950777000 0.9902798135 H 0.0677642000 0 H8_0 H 0.2325890806 0.2750970897 0.9907658994 H 0.1201610000 0 C3_0 C 0.6031225950 0.4424187164 0.9091880135 C3 -0.3694294000 2 C7_0 C 0.7816811253 0.1436794214 0.9192951528 C3 -0.1393062000 2 N2_0 N 0.0168657350 0.6675039759 0.9635587900 N -0.4826460000 1 N1_0 N 0.4302063563 0.6157909450 0.9103591039 N 0.6580224000 2 C4_0 C 0.7432431095 0.3983833967 0.8940555286 C3 -0.0094750000 2 C6_0 C 0.9172976520 0.1028762495 0.9042991807 C3 -0.1201610000 2 H7_0 H 0.7991728617 0.0400929940 0.9287549800 H 0.1201610000 0 O0_0 O 0.3903468638 0.7103660427 0.8979213808 O1 -0.3770620000 2 O1_0 O 0.3153582675 0.6693137988 0.9238747659 O1 -0.3770620000 2 C5_0 C 0.9017859000 0.2310849509 0.8915766783 C3 -0.1201610000 2 H4_0 H 0.7223353652 0.5003483303 0.8844764105 H 0.1201610000 0 H6_0 H 1.0398584266 -0.0304103119 0.9025247270 H 0.1201610000 0 H5_0 H 1.0118914127 0.1989437608 0.8798554141 H 0.1201610000 0 H3_1 H 0.4732408171 -0.1144062670 0.8746911576 H 0.0677642000 0 C1_1 C 0.5813785843 -0.0799267985 0.8628840704 C4 -0.1639421000 3 C11_1 C 0.5002541165 -0.2290417245 0.8511361498 C3 0.0995224000 2 H1_1 H 0.4821693761 0.0538273154 0.8588551853 H 0.0677642000 0 H2_1 H 0.8568626348 -0.0639494077 0.8642549178 H 0.0677642000 0 S0_1 S 0.6145146787 -0.2089003942 0.8309407271 S2 -0.0456008000 3 C10_1 C 0.3420513944 -0.3938599326 0.8539795579 C3 -0.1193350000 2 C8_1 C 0.4574657336 -0.4245637403 0.8262213691 C3 0.4517458000 2 C9_1 C 0.3137329881 -0.5071389713 0.8399525569 C3 -0.4854364000 2 H8_1 H 0.2453844351 -0.4334071936 0.8657907062 H 0.1201610000 0 N0_1 N 0.4644668767 -0.5111855147 0.8115158108 N -0.5066723000 2 C0_1 C 0.1531492761 -0.6802130748 0.8394133455 C2 0.5043514000 1 C2_1 C 0.5886655904 -0.4588341464 0.7967789824 C3 0.4659746000 2 H0_1 H 0.3587677135 -0.6422084563 0.8109867310 H 0.3325750000 0 N2_1 N 0.0162690280 -0.8233519010 0.8385714470 N -0.4826460000 1 C3_1 C 0.5600659714 -0.5812238930 0.7832119957 C3 -0.3694294000 2 C7_1 C 0.7479242117 -0.2871933030 0.7939669510 C3 -0.1393062000 2 N1_1 N 0.4027145188 -0.7591984437 0.7842834774 N 0.6580224000 2 C4_1 C 0.6808598373 -0.5285045877 0.7679178057 C3 -0.0094750000 2 C6_1 C 0.8693401311 -0.2390958368 0.7788622255 C3 -0.1201610000 2 H7_1 H 0.7773864116 -0.1886401529 0.8037568712 H 0.1201610000 0 O0_1 O 0.2745670827 -0.8116223448 0.7975651807 O1 -0.3770620000 2 O1_1 O 0.3920689347 -0.8594543576 0.7720562674 O1 -0.3770620000 2 C5_1 C 0.8351484183 -0.3595470457 0.7656677642 C3 -0.1201610000 2 H4_1 H 0.6456005190 -0.6242374069 0.7579517452 H 0.1201610000 0 H6_1 H 0.9939364387 -0.1059674610 0.7773626715 H 0.1201610000 0 H5_1 H 0.9256106653 -0.3212217964 0.7537170321 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_750 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.8388141766 _cell_length_b 3.8423520441 _cell_length_c 15.3868550529 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.2305632171 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3420000166 0.9432373777 0.1622625409 S2 -0.0456008000 3 C8_0 C 0.3533322482 1.0471870335 0.2620060878 C3 0.4517458000 2 C11_0 C 0.3013339986 1.0851777812 0.1974536590 C3 0.0995224000 2 N0_0 N 0.3836226386 0.9751806971 0.2846417174 N -0.5066723000 2 C9_0 C 0.3261273166 1.1884118020 0.3205178275 C3 -0.4854364000 2 C1_0 C 0.2771939548 1.0795230326 0.1357075318 C4 -0.1639421000 3 C10_0 C 0.2967901747 1.2058524466 0.2825089443 C3 -0.1193350000 2 C2_0 C 0.4130222468 0.8784519974 0.2310343485 C3 0.4659746000 2 H0_0 H 0.3847128548 0.9575237211 0.3510865614 H 0.3325750000 0 C0_0 C 0.3275618894 1.3073032694 0.4063401694 C2 0.5043514000 1 H1_0 H 0.2723217605 0.8138668440 0.1150263149 H 0.0677642000 0 H2_0 H 0.2869739941 1.2272895652 0.0752679627 H 0.0677642000 0 H3_0 H 0.2533936343 1.1942640697 0.1678737514 H 0.0677642000 0 H8_0 H 0.2733062708 1.3102336699 0.3178282879 H 0.1201610000 0 C3_0 C 0.4397407412 0.7301156668 0.2672151913 C3 -0.3694294000 2 C7_0 C 0.4185222805 0.9195822335 0.1382852636 C3 -0.1393062000 2 N2_0 N 0.3282931778 1.4138972746 0.4773050034 N -0.4826460000 1 N1_0 N 0.4380345024 0.6851740022 0.3605579244 N 0.6580224000 2 C4_0 C 0.4691633269 0.6181499291 0.2116187380 C3 -0.0094750000 2 C6_0 C 0.4478024063 0.8113172502 0.0847946696 C3 -0.1201610000 2 H7_0 H 0.4000314033 1.0512421789 0.1075549802 H 0.1201610000 0 O0_0 O 0.4133662153 0.8077228235 0.4138818460 O1 -0.3770620000 2 O1_0 O 0.4610991156 0.5287238321 0.3870414310 O1 -0.3770620000 2 C5_0 C 0.4732808817 0.6550380078 0.1210253457 C3 -0.1201610000 2 H4_0 H 0.4885029404 0.5021825374 0.2420384689 H 0.1201610000 0 H6_0 H 0.4506503314 0.8489360030 0.0136822564 H 0.1201610000 0 H5_0 H 0.4961714606 0.5653020786 0.0789979398 H 0.1201610000 0 H8_1 H 0.2364142953 0.6811934392 0.2878250950 H 0.1201610000 0 C10_1 C 0.2123743593 0.7826904407 0.3201691656 C3 -0.1193350000 2 C9_1 C 0.1839502553 0.7921923761 0.2786260907 C3 -0.4854364000 2 C11_1 C 0.2065063379 0.9141446208 0.4042680583 C3 0.0995224000 2 C0_1 C 0.1831657253 0.6663843650 0.1931586697 C2 0.5043514000 1 C8_1 C 0.1559580952 0.9386927792 0.3333378940 C3 0.4517458000 2 S0_1 S 0.1653678431 1.0517177818 0.4345538965 S2 -0.0456008000 3 C1_1 C 0.2300374709 0.9420915682 0.4672329867 C4 -0.1639421000 3 N2_1 N 0.1818002180 0.5585395502 0.1226707464 N -0.4826460000 1 N0_1 N 0.1264944126 0.9897022714 0.3046870342 N -0.5066723000 2 H1_1 H 0.2541686881 0.8283624167 0.4372405799 H 0.0677642000 0 H2_1 H 0.2202565611 0.8046922929 0.5292454781 H 0.0677642000 0 H3_1 H 0.2341550229 1.2137685867 0.4846223188 H 0.0677642000 0 C2_1 C 0.0967031791 1.1306155470 0.3451639857 C3 0.4659746000 2 H0_1 H 0.1262664419 0.9296663265 0.2389595925 H 0.3325750000 0 C3_1 C 0.0710623355 1.1948837552 0.2947872145 C3 -0.3694294000 2 C7_1 C 0.0894377354 1.2184484068 0.4358827272 C3 -0.1393062000 2 N1_1 N 0.0742744814 1.0988471659 0.2034266898 N 0.6580224000 2 C4_1 C 0.0408171768 1.3506705336 0.3344993000 C3 -0.0094750000 2 C6_1 C 0.0592668354 1.3672597432 0.4738248237 C3 -0.1201610000 2 H7_1 H 0.1072161602 1.1610217181 0.4784805735 H 0.1201610000 0 O0_1 O 0.1003727141 0.9432440975 0.1650534481 O1 -0.3770620000 2 O1_1 O 0.0510209291 1.1651755429 0.1637287699 O1 -0.3770620000 2 C5_1 C 0.0347837797 1.4375205165 0.4230911293 C3 -0.1201610000 2 H4_1 H 0.0223277933 1.3980628336 0.2934505915 H 0.1201610000 0 H6_1 H 0.0548292231 1.4289793558 0.5441734615 H 0.1201610000 0 H5_1 H 0.0111786134 1.5570405204 0.4525762742 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_751 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1369101014 _cell_length_b 7.0449014573 _cell_length_c 21.6120343301 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.9352878720 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6030924390 0.1034923963 0.8300569475 S2 -0.0456008000 3 C8_0 C 0.3833275807 0.1061555726 0.8077132344 C3 0.4517458000 2 C11_0 C 0.6118470113 0.1097189604 0.9113241098 C3 0.0995224000 2 N0_0 N 0.2793677210 0.1047488099 0.7467390419 N -0.5066723000 2 C9_0 C 0.3194848424 0.1107614707 0.8621464226 C3 -0.4854364000 2 C1_0 C 0.7776955254 0.1087281087 0.9608514804 C4 -0.1639421000 3 C10_0 C 0.4513315342 0.1138254887 0.9202700892 C3 -0.1193350000 2 C2_0 C 0.3130290424 0.1032254296 0.6878938307 C3 0.4659746000 2 H0_0 H 0.1492529431 0.1054063425 0.7424242874 H 0.3325750000 0 C0_0 C 0.1442933004 0.1102248961 0.8585522992 C2 0.5043514000 1 H1_0 H 0.8367898261 -0.0327615331 0.9656185090 H 0.0677642000 0 H2_0 H 0.7585646417 0.1506161281 1.0073768021 H 0.0677642000 0 H3_0 H 0.8689087143 0.2074604381 0.9488049292 H 0.0677642000 0 H8_0 H 0.4262931128 0.1205054451 0.9672598555 H 0.1201610000 0 C3_0 C 0.1752568828 0.0977431706 0.6309966937 C3 -0.3694294000 2 C7_0 C 0.4796017564 0.1060065646 0.6792122108 C3 -0.1393062000 2 N2_0 N -0.0020431802 0.1079372363 0.8545340127 N -0.4826460000 1 N1_0 N 0.0006032223 0.0898654785 0.6325710897 N 0.6580224000 2 C4_0 C 0.2074622068 0.0966635993 0.5701239829 C3 -0.0094750000 2 C6_0 C 0.5083720343 0.1038536409 0.6188746763 C3 -0.1201610000 2 H7_0 H 0.5893060744 0.1099480338 0.7204564991 H 0.1201610000 0 O0_0 O -0.1119049570 0.0734821594 0.5811286711 O1 -0.3770620000 2 O1_0 O -0.0377219180 0.0989865856 0.6857483225 O1 -0.3770620000 2 C5_0 C 0.3718221267 0.0990966943 0.5637223393 C3 -0.1201610000 2 H4_0 H 0.0996330570 0.0924425517 0.5282718856 H 0.1201610000 0 H6_0 H 0.6391119689 0.1046703049 0.6147506438 H 0.1201610000 0 H5_0 H 0.3938775409 0.0954992570 0.5161458510 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_752 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.6011794795 _cell_length_b 10.8106628222 _cell_length_c 13.5168043115 _cell_angle_alpha 86.4843829616 _cell_angle_beta 89.0630296525 _cell_angle_gamma 106.0313833791 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7646143924 0.5089582912 0.0974527402 S2 -0.0456008000 3 C8_0 C 0.9399904459 0.4710819193 0.1305387474 C3 0.4517458000 2 C11_0 C 0.6548918808 0.3482615877 0.0942756086 C3 0.0995224000 2 N0_0 N 1.0875961554 0.5558660846 0.1447629722 N -0.5066723000 2 C9_0 C 0.9118078480 0.3364344773 0.1390785541 C3 -0.4854364000 2 C1_0 C 0.4787481345 0.3136782240 0.0750871157 C4 -0.1639421000 3 C10_0 C 0.7498654493 0.2686443445 0.1173103243 C3 -0.1193350000 2 C2_0 C 1.1355269358 0.6875334261 0.1460214103 C3 0.4659746000 2 H0_0 H 1.1848522490 0.5175607611 0.1540714545 H 0.3325750000 0 C0_0 C 1.0280813321 0.2751534811 0.1718612637 C2 0.5043514000 1 H1_0 H 0.4486285384 0.3808521856 0.0194945812 H 0.0677642000 0 H2_0 H 0.4065065730 0.3140405161 0.1428061991 H 0.0677642000 0 H3_0 H 0.4399642020 0.2168258311 0.0477568983 H 0.0677642000 0 H8_0 H 0.7058659923 0.1638989948 0.1227840538 H 0.1201610000 0 C3_0 C 1.3035136737 0.7546420035 0.1538646948 C3 -0.3694294000 2 C7_0 C 1.0259482592 0.7639100364 0.1402547083 C3 -0.1393062000 2 N2_0 N 1.1230545957 0.2234207748 0.2012277000 N -0.4826460000 1 N1_0 N 1.4281150121 0.6898556562 0.1589824050 N 0.6580224000 2 C4_0 C 1.3541466518 0.8895421764 0.1571132142 C3 -0.0094750000 2 C6_0 C 1.0788208517 0.8967271732 0.1428453106 C3 -0.1201610000 2 H7_0 H 0.8966650858 0.7186888316 0.1365406869 H 0.1201610000 0 O0_0 O 1.3891753002 0.5673823553 0.1599273910 O1 -0.3770620000 2 O1_0 O 1.5724467923 0.7539138975 0.1617202786 O1 -0.3770620000 2 C5_0 C 1.2433319979 0.9607147076 0.1521169199 C3 -0.1201610000 2 H4_0 H 1.4822030101 0.9347987251 0.1665409644 H 0.1201610000 0 H6_0 H 0.9901277214 0.9519075527 0.1397311861 H 0.1201610000 0 H5_0 H 1.2805940653 1.0645045453 0.1581881177 H 0.1201610000 0 C7_1 C 0.7637543572 0.4724323078 0.3712773279 C3 -0.1393062000 2 C2_1 C 0.6514931968 0.5461703183 0.3763149301 C3 0.4659746000 2 C6_1 C 0.7133780501 0.3412740734 0.3597134583 C3 -0.1201610000 2 H7_1 H 0.8928534389 0.5191613739 0.3739490768 H 0.1201610000 0 N0_1 N 0.6974730075 0.6771711470 0.3833564070 N -0.5066723000 2 C3_1 C 0.4833904540 0.4770519555 0.3727066930 C3 -0.3694294000 2 C5_1 C 0.5487411485 0.2758277253 0.3527706944 C3 -0.1201610000 2 H6_1 H 0.8041935644 0.2886308092 0.3541793126 H 0.1201610000 0 C8_1 C 0.8477171503 0.7631472650 0.3888815073 C3 0.4517458000 2 H0_1 H 0.5989834080 0.7145235081 0.3788964877 H 0.3325750000 0 N1_1 N 0.3559780823 0.5387511742 0.3786407613 N 0.6580224000 2 C4_1 C 0.4352750248 0.3437338941 0.3604491211 C3 -0.0094750000 2 H5_1 H 0.5130816714 0.1736763588 0.3396952263 H 0.1201610000 0 S0_1 S 1.0218065628 0.7274450795 0.4280761364 S2 -0.0456008000 3 C9_1 C 0.8792338021 0.8967452025 0.3676490669 C3 -0.4854364000 2 O0_1 O 0.2121640891 0.4721660876 0.3811173026 O1 -0.3770620000 2 O1_1 O 0.3923038152 0.6606033231 0.3812435734 O1 -0.3770620000 2 H4_1 H 0.3066359903 0.2976684008 0.3543797772 H 0.1201610000 0 C11_1 C 1.1357166126 0.8877416790 0.4159027496 C3 0.0995224000 2 C0_1 C 0.7651529861 0.9577232921 0.3304805724 C2 0.5043514000 1 C10_1 C 1.0430359324 0.9656805656 0.3839995955 C3 -0.1193350000 2 C1_1 C 1.3120743382 0.9245545849 0.4352239367 C4 -0.1639421000 3 N2_1 N 0.6739566772 1.0119285949 0.2990611092 N -0.4826460000 1 H8_1 H 1.0893463778 1.0695825427 0.3691177388 H 0.1201610000 0 H1_1 H 1.3846232085 0.9209292186 0.3682928590 H 0.0677642000 0 H2_1 H 1.3427459289 0.8607387421 0.4931829952 H 0.0677642000 0 H3_1 H 1.3495971740 1.0233706737 0.4589603113 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_753 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8519979148 _cell_length_b 7.4006426145 _cell_length_c 40.9830633135 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.6069149639 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0455493195 0.8098712465 -0.9111154840 S2 -0.0456008000 3 C8_0 C -0.0950482403 1.0238805945 -0.9008733041 C3 0.4517458000 2 C11_0 C -0.0823938635 0.8385158602 -0.9519689509 C3 0.0995224000 2 N0_0 N -0.0363908726 1.1046940219 -0.8708894767 N -0.5066723000 2 C9_0 C -0.2405187476 1.1125933208 -0.9283247555 C3 -0.4854364000 2 C1_0 C -0.0382160804 0.6904760631 -0.9760836682 C4 -0.1639421000 3 C10_0 C -0.2272587942 1.0054639584 -0.9572393648 C3 -0.1193350000 2 C2_0 C 0.0106025755 1.0232569533 -0.8408701299 C3 0.4659746000 2 H0_0 H 0.0220179556 1.2408983187 -0.8702791450 H 0.3325750000 0 C0_0 C -0.3944700021 1.2850209441 -0.9270350594 C2 0.5043514000 1 H1_0 H -0.1724678043 0.5672418978 -0.9686882336 H 0.0677642000 0 H2_0 H 0.2363212287 0.6545526238 -0.9782281579 H 0.0677642000 0 H3_0 H -0.1444225129 0.7326135005 -1.0002026316 H 0.0677642000 0 H8_0 H -0.3267357116 1.0517096568 -0.9810307487 H 0.1201610000 0 C3_0 C 0.1728656642 1.1174906029 -0.8137532937 C3 -0.3694294000 2 C7_0 C -0.1016809878 0.8447222071 -0.8353059867 C3 -0.1393062000 2 N2_0 N -0.5315197919 1.4261367919 -0.9261521380 N -0.4826460000 1 N1_0 N 0.3000507635 1.2988369830 -0.8165753137 N 0.6580224000 2 C4_0 C 0.2220377653 1.0323200372 -0.7832284360 C3 -0.0094750000 2 C6_0 C -0.0554350918 0.7642085739 -0.8049571044 C3 -0.1201610000 2 H7_0 H -0.2364366694 0.7706322101 -0.8550301807 H 0.1201610000 0 O0_0 O 0.2296884702 1.3873997292 -0.8424069228 O1 -0.3770620000 2 O1_0 O 0.4800616807 1.3652642210 -0.7934545582 O1 -0.3770620000 2 C5_0 C 0.1096180629 0.8574088142 -0.7787157399 C3 -0.1201610000 2 H4_0 H 0.3519218409 1.1076197917 -0.7634403312 H 0.1201610000 0 H6_0 H -0.1550800531 0.6279119026 -0.8016626596 H 0.1201610000 0 H5_0 H 0.1485279448 0.7942414234 -0.7548666850 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_754 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.5155027007 _cell_length_b 20.9572268129 _cell_length_c 7.6959668293 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0629923068 0.1887878731 0.3903869698 S2 -0.0456008000 3 C8_0 C 0.1365287526 0.2072083937 0.5970490275 C3 0.4517458000 2 C11_0 C 0.0797732244 0.1071095552 0.4253816989 C3 0.0995224000 2 N0_0 N 0.1584578414 0.2669045762 0.6668334455 N -0.5066723000 2 C9_0 C 0.1742290491 0.1508608847 0.6891669683 C3 -0.4854364000 2 C1_0 C 0.0332129473 0.0614882950 0.2844476755 C4 -0.1639421000 3 C10_0 C 0.1408507861 0.0946754319 0.5892324398 C3 -0.1193350000 2 C2_0 C 0.1331870544 0.3266072373 0.5986915112 C3 0.4659746000 2 H0_0 H 0.2038900299 0.2694436227 0.7940716490 H 0.3325750000 0 C0_0 C 0.2453920955 0.1500727711 0.8584540669 C2 0.5043514000 1 H1_0 H 0.1233193707 0.0667983224 0.1727497916 H 0.0677642000 0 H2_0 H -0.1020209781 0.0692240740 0.2349393296 H 0.0677642000 0 H3_0 H 0.0439816433 0.0126633199 0.3347468935 H 0.0677642000 0 H8_0 H 0.1648795209 0.0466546918 0.6373164734 H 0.1201610000 0 C3_0 C 0.1661981780 0.3818679945 0.7036893353 C3 -0.3694294000 2 C7_0 C 0.0741712189 0.3377945383 0.4268985376 C3 -0.1393062000 2 N2_0 N 0.3085168566 0.1486451687 0.9977106542 N -0.4826460000 1 N1_0 N 0.2250945259 0.3780267819 0.8805427824 N 0.6580224000 2 C4_0 C 0.1415838299 0.4435072760 0.6359484701 C3 -0.0094750000 2 C6_0 C 0.0502219624 0.3988970714 0.3631239150 C3 -0.1201610000 2 H7_0 H 0.0468442922 0.2981767072 0.3398955230 H 0.1201610000 0 O0_0 O 0.2606117446 0.3242024623 0.9466572162 O1 -0.3770620000 2 O1_0 O 0.2403955328 0.4283402639 0.9663048050 O1 -0.3770620000 2 C5_0 C 0.0847618762 0.4525402689 0.4673347631 C3 -0.1201610000 2 H4_0 H 0.1699615033 0.4836029017 0.7208318991 H 0.1201610000 0 H6_0 H 0.0044204959 0.4040362726 0.2295551628 H 0.1201610000 0 H5_0 H 0.0662202743 0.5007130402 0.4176271446 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_755 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8776762004 _cell_length_b 16.5072283697 _cell_length_c 18.7139368111 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4216673216 0.1620663753 0.0869990440 S2 -0.0456008000 3 C8_0 C 0.5156690841 0.0771884841 0.1375222650 C3 0.4517458000 2 C11_0 C 0.5872487213 0.2281228014 0.1509416762 C3 0.0995224000 2 N0_0 N 0.4286005236 -0.0015973959 0.1227437461 N -0.5066723000 2 C9_0 C 0.6760423408 0.1005014629 0.2015192001 C3 -0.4854364000 2 C1_0 C 0.5819434151 0.3172600527 0.1378862549 C4 -0.1639421000 3 C10_0 C 0.7121522732 0.1863215241 0.2084811583 C3 -0.1193350000 2 C2_0 C 0.2919420408 -0.0362956541 0.0624488837 C3 0.4659746000 2 H0_0 H 0.4410426071 -0.0425256527 0.1646781995 H 0.3325750000 0 C0_0 C 0.7920116349 0.0424745426 0.2512852490 C2 0.5043514000 1 H1_0 H 0.6949119473 0.3324854950 0.0856537574 H 0.0677642000 0 H2_0 H 0.7290565540 0.3484772698 0.1796621565 H 0.0677642000 0 H3_0 H 0.3190628305 0.3421507558 0.1389489471 H 0.0677642000 0 H8_0 H 0.8289130688 0.2155405919 0.2546997318 H 0.1201610000 0 C3_0 C 0.1591868752 -0.1172605092 0.0642292038 C3 -0.3694294000 2 C7_0 C 0.2754294824 0.0044600994 -0.0037450327 C3 -0.1393062000 2 N2_0 N 0.8897732519 -0.0080938554 0.2902927647 N -0.4826460000 1 N1_0 N 0.1669789192 -0.1662701559 0.1275639447 N 0.6580224000 2 C4_0 C 0.0133535645 -0.1523684221 0.0028543163 C3 -0.0094750000 2 C6_0 C 0.1347200644 -0.0315629563 -0.0638155137 C3 -0.1201610000 2 H7_0 H 0.3906096978 0.0642674898 -0.0085514577 H 0.1201610000 0 O0_0 O 0.3263011105 -0.1405299894 0.1820720919 O1 -0.3770620000 2 O1_0 O 0.0182472196 -0.2332729135 0.1274566002 O1 -0.3770620000 2 C5_0 C -0.0001251644 -0.1104354292 -0.0608897871 C3 -0.1201610000 2 H4_0 H -0.0874138073 -0.2135803858 0.0074765516 H 0.1201610000 0 H6_0 H 0.1345106450 0.0014402794 -0.1141765954 H 0.1201610000 0 H5_0 H -0.1126847605 -0.1387903070 -0.1078989888 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_756 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9083776563 _cell_length_b 25.4866862892 _cell_length_c 13.7249273858 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.0887381825 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1256541371 0.4750058560 0.8845196241 S2 -0.0456008000 3 C8_0 C 0.0028332113 0.4223742477 0.8993702023 C3 0.4517458000 2 C11_0 C -0.0094270014 0.4737577619 0.7398545437 C3 0.0995224000 2 N0_0 N 0.0361097157 0.3991428757 0.9970631610 N -0.5066723000 2 C9_0 C -0.1404475184 0.4048882741 0.7943244007 C3 -0.4854364000 2 C1_0 C 0.0331374291 0.5115920998 0.6716686103 C4 -0.1639421000 3 C10_0 C -0.1455619927 0.4348310401 0.7050025092 C3 -0.1193350000 2 C2_0 C 0.1593379800 0.4115191032 1.1060803382 C3 0.4659746000 2 H0_0 H -0.0475302505 0.3666328005 0.9905829967 H 0.3325750000 0 C0_0 C -0.2597728732 0.3615361560 0.7817961450 C2 0.5043514000 1 H1_0 H -0.0898060243 0.5131353152 0.5867845957 H 0.0677642000 0 H2_0 H 0.1624102901 0.5000365881 0.6663567402 H 0.0677642000 0 H3_0 H 0.0587163303 0.5513373343 0.7069227890 H 0.0677642000 0 H8_0 H -0.2490997543 0.4273886095 0.6179911006 H 0.1201610000 0 C3_0 C 0.1518996030 0.3825491338 1.1936025520 C3 -0.3694294000 2 C7_0 C 0.2945945632 0.4530625904 1.1392417906 C3 -0.1393062000 2 N2_0 N -0.3547449279 0.3248844027 0.7743731415 N -0.4826460000 1 N1_0 N 0.0148433150 0.3413854792 1.1716831255 N 0.6580224000 2 C4_0 C 0.2757633435 0.3950773204 1.3062779284 C3 -0.0094750000 2 C6_0 C 0.4133225369 0.4649780957 1.2504886118 C3 -0.1201610000 2 H7_0 H 0.3063087955 0.4772134849 1.0775346975 H 0.1201610000 0 O0_0 O -0.0857822944 0.3243514778 1.0730209487 O1 -0.3770620000 2 O1_0 O -0.0039548164 0.3230085609 1.2503363394 O1 -0.3770620000 2 C5_0 C 0.4062258534 0.4358500419 1.3353213275 C3 -0.1201610000 2 H4_0 H 0.2635689561 0.3720194042 1.3692045186 H 0.1201610000 0 H6_0 H 0.5109304223 0.4983561782 1.2722739588 H 0.1201610000 0 H5_0 H 0.4980697889 0.4461364139 1.4225797037 H 0.1201610000 0 O1_1 O 0.3301954151 0.5857725605 0.9172515739 O1 -0.3770620000 2 N1_1 N 0.4426668831 0.6040537535 1.0112615841 N 0.6580224000 2 O0_1 O 0.4657518029 0.5819245161 1.0995567383 O1 -0.3770620000 2 C3_1 C 0.5495901678 0.6508611034 1.0191387423 C3 -0.3694294000 2 C2_1 C 0.6981373506 0.6712326328 1.1232841996 C3 0.4659746000 2 C4_1 C 0.5023563001 0.6761941113 0.9180150589 C3 -0.0094750000 2 N0_1 N 0.7391153708 0.6475923391 1.2221340497 N -0.5066723000 2 C7_1 C 0.7971988166 0.7162234558 1.1173866840 C3 -0.1393062000 2 C5_1 C 0.6000749899 0.7207074694 0.9158057953 C3 -0.1201610000 2 H4_1 H 0.3843264515 0.6599164284 0.8422291711 H 0.1201610000 0 C8_1 C 0.8794062622 0.6575873998 1.3294760655 C3 0.4517458000 2 H0_1 H 0.6426765638 0.6176982340 1.2102705487 H 0.3325750000 0 C6_1 C 0.7499201099 0.7401039780 1.0167418599 C3 -0.1201610000 2 H7_1 H 0.9101858875 0.7341704217 1.1928293468 H 0.1201610000 0 H5_1 H 0.5584872402 0.7411850133 0.8377662404 H 0.1201610000 0 S0_1 S 1.0743342875 0.6993798087 1.3708056080 S2 -0.0456008000 3 C9_1 C 0.8910470754 0.6317559350 1.4231048072 C3 -0.4854364000 2 H6_1 H 0.8299943600 0.7750573507 1.0174806937 H 0.1201610000 0 C11_1 C 1.1740013734 0.6820191225 1.5102102029 C3 0.0995224000 2 C0_1 C 0.7521074661 0.5957409394 1.4178872900 C2 0.5043514000 1 C10_1 C 1.0605310625 0.6457466970 1.5246587771 C3 -0.1193350000 2 C1_1 C 1.3560411845 0.7075951427 1.5949903395 C4 -0.1639421000 3 N2_1 N 0.6390618847 0.5655082789 1.4163643255 N -0.4826460000 1 H8_1 H 1.0929794489 0.6300372163 1.6056202176 H 0.1201610000 0 H1_1 H 1.3301765580 0.7475629652 1.6151208478 H 0.0677642000 0 H2_1 H 1.4193426688 0.6843178424 1.6719210443 H 0.0677642000 0 H3_1 H 1.4638405277 0.7103577971 1.5665825601 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_757 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8483896941 _cell_length_b 6.9800215815 _cell_length_c 31.4793981929 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.9321626825 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9543560999 0.4447185497 0.3386410358 S2 -0.0456008000 3 C8_0 C -1.0020187454 0.4715721082 0.2858794733 C3 0.4517458000 2 C11_0 C -1.1042829325 0.4463859509 0.3557069327 C3 0.0995224000 2 N0_0 N -0.9300876251 0.4759074516 0.2514039170 N -0.5066723000 2 C9_0 C -1.1315225732 0.4799137696 0.2819389790 C3 -0.4854364000 2 C1_0 C -1.1261883828 0.4218237106 0.4017942438 C4 -0.1639421000 3 C10_0 C -1.1879074362 0.4662027934 0.3219250796 C3 -0.1193350000 2 C2_0 C -0.8044605608 0.4807510381 0.2482080649 C3 0.4659746000 2 H0_0 H -0.9751402167 0.4653611904 0.2215651008 H 0.3325750000 0 C0_0 C -1.1932860286 0.4961341800 0.2416711690 C2 0.5043514000 1 H1_0 H -1.2102846874 0.4977620992 0.4099205997 H 0.0677642000 0 H2_0 H -1.0496351645 0.4774114316 0.4223782389 H 0.0677642000 0 H3_0 H -1.1369896738 0.2689831269 0.4094248765 H 0.0677642000 0 H8_0 H -1.2870573342 0.4743872059 0.3254730288 H 0.1201610000 0 C3_0 C -0.7527434972 0.4602069671 0.2074798205 C3 -0.3694294000 2 C7_0 C -0.7204911923 0.5064234373 0.2835000920 C3 -0.1393062000 2 N2_0 N -1.2397733250 0.5071384962 0.2073064028 N -0.4826460000 1 N1_0 N -0.8271356107 0.4528431121 0.1684832898 N 0.6580224000 2 C4_0 C -0.6244159589 0.4488738430 0.2039714697 C3 -0.0094750000 2 C6_0 C -0.5942620570 0.5009228748 0.2792367417 C3 -0.1201610000 2 H7_0 H -0.7550672364 0.5348735973 0.3146829316 H 0.1201610000 0 O0_0 O -0.9439007834 0.4470682525 0.1698292326 O1 -0.3770620000 2 O1_0 O -0.7759048713 0.4543725039 0.1340285211 O1 -0.3770620000 2 C5_0 C -0.5451422940 0.4672294378 0.2394732307 C3 -0.1201610000 2 H4_0 H -0.5900065197 0.4203041208 0.1727421269 H 0.1201610000 0 H6_0 H -0.5336889326 0.5244930607 0.3074804531 H 0.1201610000 0 H5_0 H -0.4461004312 0.4578342335 0.2360793160 H 0.1201610000 0 H4_1 H -0.7906655713 0.2775249231 0.4087459218 H 0.1201610000 0 C4_1 C -0.6922269239 0.2579560065 0.4154477227 C3 -0.0094750000 2 C3_1 C -0.6477226372 0.2747162943 0.4580062791 C3 -0.3694294000 2 C5_1 C -0.6136065532 0.2165274597 0.3835805564 C3 -0.1201610000 2 N1_1 N -0.7367567787 0.3206153193 0.4885535786 N 0.6580224000 2 C2_1 C -0.5192036668 0.2467519942 0.4695527337 C3 0.4659746000 2 C6_1 C -0.4872810842 0.1934276854 0.3943568983 C3 -0.1201610000 2 H5_1 H -0.6498145411 0.1984687166 0.3509192987 H 0.1201610000 0 O0_1 O -0.7012901757 0.3380905328 0.5274189560 O1 -0.3770620000 2 O1_1 O -0.8472006586 0.3429244536 0.4766273913 O1 -0.3770620000 2 N0_1 N -0.4773572409 0.2576158135 0.5113301038 N -0.5066723000 2 C7_1 C -0.4414572109 0.2072463446 0.4360418782 C3 -0.1393062000 2 H6_1 H -0.4225860100 0.1624567828 0.3699332491 H 0.1201610000 0 C8_1 C -0.3632738534 0.2269128034 0.5308583346 C3 0.4517458000 2 H0_1 H -0.5490136455 0.2894046944 0.5308406076 H 0.3325750000 0 H7_1 H -0.3430466735 0.1874545947 0.4426060827 H 0.1201610000 0 S0_1 S -0.2282344370 0.1690246716 0.5069916683 S2 -0.0456008000 3 C9_1 C -0.3408365444 0.2384031996 0.5751473698 C3 -0.4854364000 2 C11_1 C -0.1427931440 0.1567272014 0.5552031773 C3 0.0995224000 2 C0_1 C -0.4348217923 0.2835156595 0.6027582263 C2 0.5043514000 1 C10_1 C -0.2155997857 0.1974471026 0.5882989288 C3 -0.1193350000 2 C1_1 C -0.0103550298 0.1006988603 0.5559056989 C4 -0.1639421000 3 N2_1 N -0.5146556185 0.3233189411 0.6248628585 N -0.4826460000 1 H8_1 H -0.1820946076 0.1931282222 0.6214691782 H 0.1201610000 0 H1_1 H -0.0005274041 -0.0477337631 0.5447589370 H 0.0677642000 0 H2_1 H 0.0301997569 0.1086727827 0.5884564782 H 0.0677642000 0 H3_1 H 0.0435981067 0.1934736417 0.5354633986 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_758 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 23.2821690968 _cell_length_b 7.0563956945 _cell_length_c 28.9176540625 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3956637606 0.6490079934 0.9802672676 S2 -0.0456008000 3 C8_0 C -0.3800297272 0.7003139816 1.0372062926 C3 0.4517458000 2 C11_0 C -0.4670800858 0.7161567848 0.9860127444 C3 0.0995224000 2 N0_0 N -0.3276831510 0.6864547004 1.0585089772 N -0.5066723000 2 C9_0 C -0.4295384600 0.7668342264 1.0598780047 C3 -0.4854364000 2 C1_0 C -0.5059435803 0.7068590796 0.9450784103 C4 -0.1639421000 3 C10_0 C -0.4785966480 0.7747212678 1.0301626750 C3 -0.1193350000 2 C2_0 C -0.2733659171 0.6636848579 1.0408840533 C3 0.4659746000 2 H0_0 H -0.3261724727 0.7195761508 1.0934636179 H 0.3325750000 0 C0_0 C -0.4291935467 0.8263257096 1.1063825439 C2 0.5043514000 1 H1_0 H -0.5004101745 0.8313486383 0.9226583437 H 0.0677642000 0 H2_0 H -0.5507220114 0.7003822254 0.9566832007 H 0.0677642000 0 H3_0 H -0.4976295998 0.5803727743 0.9240275357 H 0.0677642000 0 H8_0 H -0.5205184522 0.8227168143 1.0421059316 H 0.1201610000 0 C3_0 C -0.2243143979 0.6978302154 1.0697403628 C3 -0.3694294000 2 C7_0 C -0.2622387993 0.6102346129 0.9947158387 C3 -0.1393062000 2 N2_0 N -0.4282125728 0.8768151609 1.1450231716 N -0.4826460000 1 N1_0 N -0.2291119366 0.7556641449 1.1170721499 N 0.6580224000 2 C4_0 C -0.1682792056 0.6837169678 1.0519583733 C3 -0.0094750000 2 C6_0 C -0.2067300424 0.5977767851 0.9778972757 C3 -0.1201610000 2 H7_0 H -0.2972447619 0.5748003655 0.9713999173 H 0.1201610000 0 O0_0 O -0.1850869626 0.8001126818 1.1389291165 O1 -0.3770620000 2 O1_0 O -0.2783662085 0.7612991432 1.1359238525 O1 -0.3770620000 2 C5_0 C -0.1592054829 0.6359816045 1.0062925335 C3 -0.1201610000 2 H4_0 H -0.1330686434 0.7110989204 1.0757371179 H 0.1201610000 0 H6_0 H -0.2001811284 0.5548485788 0.9421699290 H 0.1201610000 0 H5_0 H -0.1159891959 0.6242445715 0.9922262845 H 0.1201610000 0 O0_1 O -0.3260071271 0.4147361130 0.8960032579 O1 -0.3770620000 2 N1_1 N -0.2847141620 0.4054187685 0.8688185587 N 0.6580224000 2 O1_1 O -0.2345017329 0.3636831905 0.8829086951 O1 -0.3770620000 2 C3_1 C -0.2936054348 0.4406048031 0.8205725442 C3 -0.3694294000 2 C2_1 C -0.2470458208 0.4616982251 0.7884252001 C3 0.4659746000 2 C4_1 C -0.3510676586 0.4572925134 0.8060389210 C3 -0.0094750000 2 N0_1 N -0.1913057395 0.4478457055 0.8036146067 N -0.5066723000 2 C7_1 C -0.2620707074 0.5011876979 0.7420797458 C3 -0.1393062000 2 C5_1 C -0.3639135602 0.4911562928 0.7602285767 C3 -0.1201610000 2 H4_1 H -0.3843441736 0.4408850979 0.8321222778 H 0.1201610000 0 C8_1 C -0.1399187437 0.4864158487 0.7822899612 C3 0.4517458000 2 H0_1 H -0.1898299172 0.4146656793 0.8385067336 H 0.3325750000 0 C6_1 C -0.3189017952 0.5140233271 0.7284133494 C3 -0.1201610000 2 H7_1 H -0.2289636316 0.5232957912 0.7161034120 H 0.1201610000 0 H5_1 H -0.4082679632 0.4996646619 0.7485810377 H 0.1201610000 0 S0_1 S -0.1274877688 0.4978111169 0.7236960563 S2 -0.0456008000 3 C9_1 C -0.0887424370 0.5203054821 0.8067018758 C3 -0.4854364000 2 H6_1 H -0.3285613073 0.5434155760 0.6923235421 H 0.1201610000 0 C11_1 C -0.0553212949 0.5527219727 0.7309216124 C3 0.0995224000 2 C0_1 C -0.0862694191 0.5261600016 0.8554079431 C2 0.5043514000 1 C10_1 C -0.0410793197 0.5583091594 0.7768491482 C3 -0.1193350000 2 C1_1 C -0.0187538175 0.5902819086 0.6894776793 C4 -0.1639421000 3 N2_1 N -0.0848026004 0.5325077716 0.8958947540 N -0.4826460000 1 H8_1 H 0.0016169467 0.5912207754 0.7900036873 H 0.1201610000 0 H1_1 H 0.0236212506 0.6408269365 0.7005321825 H 0.0677642000 0 H2_1 H -0.0377581675 0.7002939594 0.6672746710 H 0.0677642000 0 H3_1 H -0.0130113689 0.4618624506 0.6683923603 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_759 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2589003468 _cell_length_b 12.3025279245 _cell_length_c 13.1825517181 _cell_angle_alpha 75.2991830820 _cell_angle_beta 94.1824309433 _cell_angle_gamma 109.6002549658 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2278633173 0.8377266909 0.5785512998 S2 -0.0456008000 3 C8_0 C 0.0272186274 0.7450646514 0.6283586768 C3 0.4517458000 2 C11_0 C 0.1923035380 0.9641767906 0.5938527636 C3 0.0995224000 2 N0_0 N -0.0397606150 0.6247911416 0.6386456742 N -0.5066723000 2 C9_0 C -0.0649571349 0.8124061443 0.6533831886 C3 -0.4854364000 2 C1_0 C 0.3317683256 1.0816680961 0.5662919316 C4 -0.1639421000 3 C10_0 C 0.0312622940 0.9365654055 0.6337549766 C3 -0.1193350000 2 C2_0 C 0.0377510027 0.5430609051 0.6352737315 C3 0.4659746000 2 H0_0 H -0.1715531881 0.5853337177 0.6489269095 H 0.3325750000 0 C0_0 C -0.2342834343 0.7597815435 0.6938282396 C2 0.5043514000 1 H1_0 H 0.4469035715 1.0826683018 0.6138803350 H 0.0677642000 0 H2_0 H 0.2863985478 1.1508942877 0.5800577844 H 0.0677642000 0 H3_0 H 0.3716433321 1.1074257317 0.4834044104 H 0.0677642000 0 H8_0 H -0.0184812546 1.0011318787 0.6517967131 H 0.1201610000 0 C3_0 C -0.0637090273 0.4234271038 0.6333551145 C3 -0.3694294000 2 C7_0 C 0.2179477695 0.5708791176 0.6338328863 C3 -0.1393062000 2 N2_0 N -0.3757082467 0.7138071915 0.7263217198 N -0.4826460000 1 N1_0 N -0.2480226492 0.3835431000 0.6341535570 N 0.6580224000 2 C4_0 C 0.0146544604 0.3392416539 0.6294665734 C3 -0.0094750000 2 C6_0 C 0.2927196870 0.4872075919 0.6283800375 C3 -0.1201610000 2 H7_0 H 0.3017608781 0.6583657880 0.6402449054 H 0.1201610000 0 O0_0 O -0.3292569936 0.2823919464 0.6224998302 O1 -0.3770620000 2 O1_0 O -0.3252227421 0.4528354273 0.6467958099 O1 -0.3770620000 2 C5_0 C 0.1915021774 0.3708235684 0.6256569594 C3 -0.1201610000 2 H4_0 H -0.0685058233 0.2489529531 0.6313274412 H 0.1201610000 0 H6_0 H 0.4321440200 0.5116937043 0.6285245616 H 0.1201610000 0 H5_0 H 0.2527804876 0.3056995228 0.6234720365 H 0.1201610000 0 H3_1 H 0.1245127626 0.6294915037 0.8517848636 H 0.0677642000 0 C1_1 C 0.0945599530 0.6848016816 0.8961286296 C4 -0.1639421000 3 C11_1 C 0.2360502890 0.8012231251 0.8820110340 C3 0.0995224000 2 H1_1 H -0.0288298010 0.6955140233 0.8682699446 H 0.0677642000 0 H2_1 H 0.0757033758 0.6349357708 0.9786682127 H 0.0677642000 0 S0_1 S 0.1972056323 0.9239562466 0.9037954067 S2 -0.0456008000 3 C10_1 C 0.4026349942 0.8305603993 0.8504229812 C3 -0.1193350000 2 C8_1 C 0.4044085173 1.0171445069 0.8687236604 C3 0.4517458000 2 C9_1 C 0.5007586185 0.9528449219 0.8426758951 C3 -0.4854364000 2 H8_1 H 0.4552876027 0.7687979610 0.8295985363 H 0.1201610000 0 N0_1 N 0.4717113472 1.1350895792 0.8688536377 N -0.5066723000 2 C0_1 C 0.6748047142 1.0049394259 0.8106986544 C2 0.5043514000 1 C2_1 C 0.3954128280 1.2149691058 0.8798139713 C3 0.4659746000 2 H0_1 H 0.6035855584 1.1747993072 0.8586141823 H 0.3325750000 0 N2_1 N 0.8194425328 1.0485295852 0.7839710221 N -0.4826460000 1 C3_1 C 0.4988036718 1.3330298324 0.8857019306 C3 -0.3694294000 2 C7_1 C 0.2155613381 1.1879189386 0.8846317590 C3 -0.1393062000 2 N1_1 N 0.6821546542 1.3734625953 0.8789798372 N 0.6580224000 2 C4_1 C 0.4231783703 1.4157406556 0.8980024687 C3 -0.0094750000 2 C6_1 C 0.1437161863 1.2707991288 0.8965808893 C3 -0.1201610000 2 H7_1 H 0.1292667503 1.1028310618 0.8740011851 H 0.1201610000 0 O0_1 O 0.7658850814 1.4743177951 0.8905241989 O1 -0.3770620000 2 O1_1 O 0.7576460024 1.3053812906 0.8614032644 O1 -0.3770620000 2 C5_1 C 0.2468673735 1.3849414064 0.9047596658 C3 -0.1201610000 2 H4_1 H 0.5080995811 1.5045880457 0.8996351946 H 0.1201610000 0 H6_1 H 0.0043651929 1.2474960858 0.8964031682 H 0.1201610000 0 H5_1 H 0.1888115111 1.4492071376 0.9141760864 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_760 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1828229479 _cell_length_b 12.0011785270 _cell_length_c 27.9546012331 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.1079400666 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2729389203 0.1613556720 -0.0334117480 S2 -0.0456008000 3 C8_0 C -0.1222938386 0.1107332620 -0.0775560273 C3 0.4517458000 2 C11_0 C -0.2448464649 0.2985890322 -0.0523626763 C3 0.0995224000 2 N0_0 N -0.0738903857 0.0018913239 -0.0856147220 N -0.5066723000 2 C9_0 C -0.0531666228 0.1987922071 -0.1061849945 C3 -0.4854364000 2 C1_0 C -0.3375829772 0.3915462491 -0.0254603290 C4 -0.1639421000 3 C10_0 C -0.1255274998 0.3046366674 -0.0913932775 C3 -0.1193350000 2 C2_0 C -0.1108596707 -0.0940949029 -0.0604732664 C3 0.4659746000 2 H0_0 H 0.0056265811 -0.0148156179 -0.1164587630 H 0.3325750000 0 C0_0 C 0.0801215906 0.1835854217 -0.1436396679 C2 0.5043514000 1 H1_0 H -0.3129138125 0.4698198567 -0.0449249632 H 0.0677642000 0 H2_0 H -0.2826798451 0.4008602196 0.0105960388 H 0.0677642000 0 H3_0 H -0.4887234269 0.3796357406 -0.0212172992 H 0.0677642000 0 H8_0 H -0.0843369060 0.3826370700 -0.1084505682 H 0.1201610000 0 C3_0 C -0.0552343709 -0.1998578008 -0.0802605072 C3 -0.3694294000 2 C7_0 C -0.2035704712 -0.0958355365 -0.0151269499 C3 -0.1393062000 2 N2_0 N 0.1930216224 0.1712006994 -0.1744770236 N -0.4826460000 1 N1_0 N 0.0323318567 -0.2105103378 -0.1268723837 N 0.6580224000 2 C4_0 C -0.0833458204 -0.2990492640 -0.0543339734 C3 -0.0094750000 2 C6_0 C -0.2302129888 -0.1946107405 0.0097343411 C3 -0.1201610000 2 H7_0 H -0.2517416193 -0.0189111410 0.0017073794 H 0.1201610000 0 O0_0 O 0.0873125533 -0.1230653231 -0.1487612527 O1 -0.3770620000 2 O1_0 O 0.0531327468 -0.3043495857 -0.1451373136 O1 -0.3770620000 2 C5_0 C -0.1678379679 -0.2969717852 -0.0092210942 C3 -0.1201610000 2 H4_0 H -0.0313200431 -0.3761415966 -0.0703779475 H 0.1201610000 0 H6_0 H -0.2988678726 -0.1912431129 0.0450691331 H 0.1201610000 0 H5_0 H -0.1825677291 -0.3731123621 0.0117727553 H 0.1201610000 0 O0_1 O -0.4077637117 0.2150667994 0.0806745259 O1 -0.3770620000 2 N1_1 N -0.4523603209 0.1228205416 0.1000242537 N 0.6580224000 2 O1_1 O -0.4137297097 0.0324878227 0.0801126836 O1 -0.3770620000 2 C3_1 C -0.5501991069 0.1229047369 0.1456159850 C3 -0.3694294000 2 C2_1 C -0.6022107079 0.2236838419 0.1703387693 C3 0.4659746000 2 C4_1 C -0.5929982893 0.0180450753 0.1655366734 C3 -0.0094750000 2 N0_1 N -0.5577181700 0.3255747845 0.1508690706 N -0.5066723000 2 C7_1 C -0.6973611480 0.2116002966 0.2150588037 C3 -0.1393062000 2 C5_1 C -0.6889283267 0.0097350876 0.2089715322 C3 -0.1201610000 2 H4_1 H -0.5469360363 -0.0553812860 0.1456917635 H 0.1201610000 0 C8_1 C -0.5860055367 0.4316956726 0.1679504216 C3 0.4517458000 2 H0_1 H -0.4797077497 0.3169329604 0.1192404274 H 0.3325750000 0 C6_1 C -0.7398360022 0.1075254824 0.2336500032 C3 -0.1201610000 2 H7_1 H -0.7347130973 0.2843990738 0.2364675290 H 0.1201610000 0 H5_1 H -0.7233742524 -0.0715066806 0.2239916508 H 0.1201610000 0 S0_1 S -0.7487374188 0.4736894726 0.2111862868 S2 -0.0456008000 3 C9_1 C -0.4865250868 0.5247305262 0.1503920106 C3 -0.4854364000 2 H6_1 H -0.8120201750 0.1024702372 0.2684911480 H 0.1201610000 0 C11_1 C -0.6831091200 0.6125412343 0.2069165178 C3 0.0995224000 2 C0_1 C -0.3438387197 0.5172636116 0.1147537454 C2 0.5043514000 1 C10_1 C -0.5436176385 0.6265204146 0.1729347556 C3 -0.1193350000 2 C1_1 C -0.7724240186 0.6972469212 0.2393350473 C4 -0.1639421000 3 N2_1 N -0.2264477680 0.5113418492 0.0847429673 N -0.4826460000 1 H8_1 H -0.4768517987 0.7061903128 0.1651515550 H 0.1201610000 0 H1_1 H -0.6714979526 0.7634044385 0.2463494132 H 0.0677642000 0 H2_1 H -0.8951388610 0.7356719079 0.2235414293 H 0.0677642000 0 H3_1 H -0.8171100338 0.6619799022 0.2740424719 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_761 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8721211715 _cell_length_b 8.3341779613 _cell_length_c 36.7800806473 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8550558662 0.5993722168 0.1142749087 S2 -0.0456008000 3 C8_0 C 0.7250311203 0.4076167064 0.1029827864 C3 0.4517458000 2 C11_0 C 0.9732155344 0.6445673798 0.0698719532 C3 0.0995224000 2 N0_0 N 0.6125948940 0.2893013106 0.1263475610 N -0.5066723000 2 C9_0 C 0.7711397761 0.3815491567 0.0656586216 C3 -0.4854364000 2 C1_0 C 1.1109729514 0.8062334583 0.0606348286 C4 -0.1639421000 3 C10_0 C 0.9153415086 0.5165441238 0.0473440069 C3 -0.1193350000 2 C2_0 C 0.4866497199 0.2963566869 0.1609440466 C3 0.4659746000 2 H0_0 H 0.6211138456 0.1725177092 0.1168039169 H 0.3325750000 0 C0_0 C 0.6726410678 0.2368853310 0.0487707875 C2 0.5043514000 1 H1_0 H 0.9032247570 0.8947258495 0.0569150168 H 0.0677642000 0 H2_0 H 1.2558852425 0.8001145927 0.0350560028 H 0.0677642000 0 H3_0 H 1.2847262610 0.8525626164 0.0817269338 H 0.0677642000 0 H8_0 H 0.9730856770 0.5155071045 0.0183627516 H 0.1201610000 0 C3_0 C 0.3994554989 0.1521989560 0.1803424405 C3 -0.3694294000 2 C7_0 C 0.4298891956 0.4432196003 0.1793812854 C3 -0.1393062000 2 N2_0 N 0.5834225728 0.1157355729 0.0357220536 N -0.4826460000 1 N1_0 N 0.4427620489 -0.0047994705 0.1651112273 N 0.6580224000 2 C4_0 C 0.2691149669 0.1598243983 0.2159983163 C3 -0.0094750000 2 C6_0 C 0.3001681792 0.4470804578 0.2143166901 C3 -0.1201610000 2 H7_0 H 0.4817324880 0.5564527313 0.1657325675 H 0.1201610000 0 O0_0 O 0.5654323258 -0.0179555162 0.1332198120 O1 -0.3770620000 2 O1_0 O 0.3622526912 -0.1254153915 0.1833906442 O1 -0.3770620000 2 C5_0 C 0.2212775029 0.3050418934 0.2332914247 C3 -0.1201610000 2 H4_0 H 0.2117139652 0.0466569747 0.2293814972 H 0.1201610000 0 H6_0 H 0.2599002572 0.5637409745 0.2270151395 H 0.1201610000 0 H5_0 H 0.1247984969 0.3090695510 0.2611136630 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_762 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.1062437610 _cell_length_b 3.8613968565 _cell_length_c 14.9106155506 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.1206005310 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4131353910 0.3252672419 -0.6543581210 S2 -0.0456008000 3 C8_0 C -0.4036453688 0.1988808040 -0.7622594453 C3 0.4517458000 2 C11_0 C -0.4532317244 0.1872393079 -0.6645304392 C3 0.0995224000 2 N0_0 N -0.3745727873 0.2386286190 -0.8059256331 N -0.5066723000 2 C9_0 C -0.4308527034 0.0477505162 -0.8039029669 C3 -0.4854364000 2 C1_0 C -0.4765111826 0.2261896801 -0.5887678773 C4 -0.1639421000 3 C10_0 C -0.4587692074 0.0452514191 -0.7472381001 C3 -0.1193350000 2 C2_0 C -0.3454672352 0.3785237226 -0.7796722108 C3 0.4659746000 2 H0_0 H -0.3737573259 0.1580498182 -0.8723101532 H 0.3325750000 0 C0_0 C -0.4295178883 -0.0934934577 -0.8907617757 C2 0.5043514000 1 H1_0 H -0.4811739889 0.4993228817 -0.5727921056 H 0.0677642000 0 H2_0 H -0.4669592022 0.1033421701 -0.5277513829 H 0.0677642000 0 H3_0 H -0.4997258013 0.1029858686 -0.6064498922 H 0.0677642000 0 H8_0 H -0.4820717470 -0.0634645414 -0.7672866333 H 0.1201610000 0 C3_0 C -0.3192943084 0.4068022511 -0.8428804937 C3 -0.3694294000 2 C7_0 C -0.3393592274 0.5002019080 -0.6919191095 C3 -0.1393062000 2 N2_0 N -0.4276147557 -0.2155592200 -0.9625307050 N -0.4826460000 1 N1_0 N -0.3217657558 0.2855424643 -0.9335884502 N 0.6580224000 2 C4_0 C -0.2892950626 0.5513394118 -0.8174644325 C3 -0.0094750000 2 C6_0 C -0.3096707962 0.6437258703 -0.6684746891 C3 -0.1201610000 2 H7_0 H -0.3577878870 0.4765939103 -0.6400856304 H 0.1201610000 0 O0_0 O -0.3473504747 0.1299703605 -0.9590949167 O1 -0.3770620000 2 O1_0 O -0.2984571180 0.3324860583 -0.9858399920 O1 -0.3770620000 2 C5_0 C -0.2843542140 0.6703300614 -0.7312851429 C3 -0.1201610000 2 H4_0 H -0.2700214237 0.5639488839 -0.8671067144 H 0.1201610000 0 H6_0 H -0.3061517898 0.7332736917 -0.5998776529 H 0.1201610000 0 H5_0 H -0.2608825963 0.7797773075 -0.7129974368 H 0.1201610000 0 H5_1 H -0.2501307895 0.2142709180 -0.6009874846 H 0.1201610000 0 C5_1 C -0.2256586836 0.2612193414 -0.5759000678 C3 -0.1201610000 2 C4_1 C -0.2214701894 0.4090804349 -0.4924736460 C3 -0.0094750000 2 C6_1 C -0.1981701663 0.1746530927 -0.6270823973 C3 -0.1201610000 2 C3_1 C -0.1901414492 0.4702737566 -0.4580743099 C3 -0.3694294000 2 H4_1 H -0.2422659137 0.4801396409 -0.4515824564 H 0.1201610000 0 C7_1 C -0.1670729958 0.2305246450 -0.5943348454 C3 -0.1393062000 2 H6_1 H -0.2010469824 0.0576725733 -0.6931497959 H 0.1201610000 0 N1_1 N -0.1883190449 0.6315335978 -0.3715786012 N 0.6580224000 2 C2_1 C -0.1617384275 0.3770178643 -0.5086819719 C3 0.4659746000 2 H7_1 H -0.1465884791 0.1580213616 -0.6363236922 H 0.1201610000 0 O0_1 O -0.2139421584 0.7132245303 -0.3320580897 O1 -0.3770620000 2 O1_1 O -0.1607475722 0.6905069088 -0.3364164653 O1 -0.3770620000 2 N0_1 N -0.1313985182 0.4309853664 -0.4729675238 N -0.5066723000 2 C8_1 C -0.1007482214 0.3641040702 -0.5046188882 C3 0.4517458000 2 H0_1 H -0.1329986252 0.5366732339 -0.4090298129 H 0.3325750000 0 S0_1 S -0.0902757173 0.2010661127 -0.6085396516 S2 -0.0456008000 3 C9_1 C -0.0727040481 0.4309589956 -0.4535827183 C3 -0.4854364000 2 C11_1 C -0.0488555709 0.2159308146 -0.5847043162 C3 0.0995224000 2 C0_1 C -0.0735345150 0.5834588375 -0.3678113475 C2 0.5043514000 1 C10_1 C -0.0436180512 0.3406502408 -0.4999877959 C3 -0.1193350000 2 C1_1 C -0.0243764100 0.1075346245 -0.6528609824 C4 -0.1639421000 3 N2_1 N -0.0742816671 0.7183916870 -0.2974402635 N -0.4826460000 1 H8_1 H -0.0195911669 0.3673940109 -0.4702439989 H 0.1201610000 0 H1_1 H -0.0267814465 0.2587257155 -0.7150106681 H 0.0677642000 0 H2_1 H -0.0273095692 -0.1652539907 -0.6717535522 H 0.0677642000 0 H3_1 H 0.0002549387 0.1450879101 -0.6259957743 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_763 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 36.6135304619 _cell_length_b 4.1553159833 _cell_length_c 15.5074807777 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5458514407 0.1869906554 0.1877331168 S2 -0.0456008000 3 C8_0 C 0.5310666875 0.1399588177 0.2928895124 C3 0.4517458000 2 C11_0 C 0.5863124471 -0.0210372879 0.2067674478 C3 0.0995224000 2 N0_0 N 0.4998311455 0.2596916983 0.3295961951 N -0.5066723000 2 C9_0 C 0.5566885813 -0.0383830049 0.3404733065 C3 -0.4854364000 2 C1_0 C 0.6135439334 -0.0756338044 0.1368499279 C4 -0.1639421000 3 C10_0 C 0.5878284577 -0.1250677996 0.2903254095 C3 -0.1193350000 2 C2_0 C 0.4719985075 0.4438431797 0.2972789706 C3 0.4659746000 2 H0_0 H 0.4967445968 0.2241837086 0.3954975234 H 0.3325750000 0 C0_0 C 0.5513650434 -0.1295625652 0.4270662068 C2 0.5043514000 1 H1_0 H 0.6360673254 -0.2220673193 0.1622544502 H 0.0677642000 0 H2_0 H 0.6251084642 0.1502418522 0.1122518302 H 0.0677642000 0 H3_0 H 0.6013131702 -0.2036999360 0.0820057375 H 0.0677642000 0 H8_0 H 0.6106506307 -0.2606964817 0.3164128245 H 0.1201610000 0 C3_0 C 0.4443746246 0.5667089679 0.3541027650 C3 -0.3694294000 2 C7_0 C 0.4686275432 0.5221400566 0.2089568649 C3 -0.1393062000 2 N2_0 N 0.5466121490 -0.2112136504 0.4985577851 N -0.4826460000 1 N1_0 N 0.4441926288 0.5030406037 0.4449731161 N 0.6580224000 2 C4_0 C 0.4156527357 0.7571727394 0.3220775366 C3 -0.0094750000 2 C6_0 C 0.4400728047 0.7088406876 0.1788677474 C3 -0.1201610000 2 H7_0 H 0.4880301140 0.4288448306 0.1621517582 H 0.1201610000 0 O0_0 O 0.4679210567 0.3166074982 0.4769953461 O1 -0.3770620000 2 O1_0 O 0.4203018994 0.6319078590 0.4910413203 O1 -0.3770620000 2 C5_0 C 0.4132400852 0.8282366655 0.2353117727 C3 -0.1201610000 2 H4_0 H 0.3956467027 0.8470040610 0.3680243670 H 0.1201610000 0 H6_0 H 0.4388831106 0.7630561835 0.1102113640 H 0.1201610000 0 H5_0 H 0.3909054732 0.9762146871 0.2111715450 H 0.1201610000 0 H8_1 H 0.6438740346 0.3494537488 0.3408927678 H 0.1201610000 0 C10_1 C 0.6654800304 0.2046018109 0.3691156966 C3 -0.1193350000 2 C9_1 C 0.6959318096 0.0901364065 0.3206999654 C3 -0.4854364000 2 C11_1 C 0.6661098795 0.1167286636 0.4540252390 C3 0.0995224000 2 C0_1 C 0.7025020004 0.1712630563 0.2339405900 C2 0.5043514000 1 C8_1 C 0.7200407156 -0.0948186760 0.3707847023 C3 0.4517458000 2 S0_1 S 0.7048844042 -0.1117087443 0.4763560417 S2 -0.0456008000 3 C1_1 C 0.6391530707 0.2042215837 0.5221866490 C4 -0.1639421000 3 N2_1 N 0.7084071705 0.2479532376 0.1625594279 N -0.4826460000 1 N0_1 N 0.7506826044 -0.2332862405 0.3360421264 N -0.5066723000 2 H1_1 H 0.6262723191 -0.0089644960 0.5509073475 H 0.0677642000 0 H2_1 H 0.6175878517 0.3533503430 0.4934561719 H 0.0677642000 0 H3_1 H 0.6519984073 0.3406695060 0.5747798086 H 0.0677642000 0 C2_1 C 0.7771989804 -0.4282421877 0.3699838402 C3 0.4659746000 2 H0_1 H 0.7545038664 -0.2021140146 0.2702251490 H 0.3325750000 0 C3_1 C 0.8045764490 -0.5646742240 0.3147740798 C3 -0.3694294000 2 C7_1 C 0.7792949710 -0.5068542030 0.4584274009 C3 -0.1393062000 2 N1_1 N 0.8051506984 -0.5139230948 0.2232409080 N 0.6580224000 2 C4_1 C 0.8324205943 -0.7602046060 0.3487256554 C3 -0.0094750000 2 C6_1 C 0.8067151808 -0.7025009886 0.4903095004 C3 -0.1201610000 2 H7_1 H 0.7597097262 -0.4077439808 0.5039113499 H 0.1201610000 0 O0_1 O 0.8274743243 -0.6675505407 0.1783860021 O1 -0.3770620000 2 O1_1 O 0.7831873972 -0.3150686331 0.1897527678 O1 -0.3770620000 2 C5_1 C 0.8338489433 -0.8282915721 0.4357792651 C3 -0.1201610000 2 H4_1 H 0.8524413551 -0.8576708468 0.3039569897 H 0.1201610000 0 H6_1 H 0.8067466023 -0.7587462613 0.5588682441 H 0.1201610000 0 H5_1 H 0.8555448395 -0.9800417053 0.4614120063 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_764 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.3931983473 _cell_length_b 14.1925376198 _cell_length_c 22.9045164515 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0261704757 0.3001637287 0.6493224005 S2 -0.0456008000 3 C8_0 C -0.0532511341 0.4137288531 0.6567563734 C3 0.4517458000 2 C11_0 C 0.0328265698 0.3070742193 0.5736680053 C3 0.0995224000 2 N0_0 N -0.0895666223 0.4605271158 0.7077061072 N -0.5066723000 2 C9_0 C -0.0773408207 0.4549087676 0.6015179578 C3 -0.4854364000 2 C1_0 C 0.0988565592 0.2259938040 0.5381660849 C4 -0.1639421000 3 C10_0 C -0.0277798823 0.3930253297 0.5550060884 C3 -0.1193350000 2 C2_0 C -0.0710813241 0.4347866184 0.7651278949 C3 0.4659746000 2 H0_0 H -0.1431991028 0.5279051448 0.7040490036 H 0.3325750000 0 C0_0 C -0.1451791374 0.5466945547 0.5937738217 C2 0.5043514000 1 H1_0 H -0.0016306956 0.1687163920 0.5379178433 H 0.0677642000 0 H2_0 H 0.2258110155 0.1974459210 0.5557459196 H 0.0677642000 0 H3_0 H 0.1233745171 0.2495997461 0.4932167532 H 0.0677642000 0 H8_0 H -0.0353598604 0.4122675687 0.5091322571 H 0.1201610000 0 C3_0 C -0.1298877513 0.4977856363 0.8103064597 C3 -0.3694294000 2 C7_0 C 0.0037817196 0.3479955618 0.7833150150 C3 -0.1393062000 2 N2_0 N -0.2028721511 0.6229117632 0.5871985221 N -0.4826460000 1 N1_0 N -0.2205375764 0.5849218505 0.7982273832 N 0.6580224000 2 C4_0 C -0.1067489690 0.4745290476 0.8694947509 C3 -0.0094750000 2 C6_0 C 0.0243349139 0.3261908868 0.8418342831 C3 -0.1201610000 2 H7_0 H 0.0480832509 0.2963577159 0.7513448213 H 0.1201610000 0 O0_0 O -0.2301795035 0.6147235221 0.7460214376 O1 -0.3770620000 2 O1_0 O -0.2904470496 0.6295139356 0.8393497137 O1 -0.3770620000 2 C5_0 C -0.0291564037 0.3899449432 0.8854681432 C3 -0.1201610000 2 H4_0 H -0.1528529581 0.5251435274 0.9018271363 H 0.1201610000 0 H6_0 H 0.0826929895 0.2583876812 0.8538534561 H 0.1201610000 0 H5_0 H -0.0112895900 0.3726187575 0.9313887085 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_765 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3379455212 _cell_length_b 6.6179872848 _cell_length_c 44.0062902471 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2057870700 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2912538544 0.9721379616 0.7910405017 S2 -0.0456008000 3 C8_0 C -0.1181631800 0.9824677216 0.7697747821 C3 0.4517458000 2 C11_0 C -0.1865406648 0.9673809774 0.8252567650 C3 0.0995224000 2 N0_0 N -0.1049462170 0.9865886326 0.7387672958 N -0.5066723000 2 C9_0 C 0.0168896682 0.9827923040 0.7890065078 C3 -0.4854364000 2 C1_0 C -0.2749951147 0.9498419562 0.8545575758 C4 -0.1639421000 3 C10_0 C -0.0246839925 0.9746087434 0.8204284971 C3 -0.1193350000 2 C2_0 C -0.2173999847 0.9821731841 0.7159917343 C3 0.4659746000 2 H0_0 H 0.0104130780 0.9854121936 0.7299752523 H 0.3325750000 0 C0_0 C 0.1738530168 0.9865377459 0.7773732683 C2 0.5043514000 1 H1_0 H -0.3318997661 0.8003855866 0.8566810282 H 0.0677642000 0 H2_0 H -0.3692574388 1.0651453003 0.8567991072 H 0.0677642000 0 H3_0 H -0.1909208794 0.9683852564 0.8736033301 H 0.0677642000 0 H8_0 H 0.0639009636 0.9731919289 0.8386263688 H 0.1201610000 0 C3_0 C -0.1675685650 0.9728635583 0.6848029387 C3 -0.3694294000 2 C7_0 C -0.3837969333 0.9857047720 0.7215403456 C3 -0.1393062000 2 N2_0 N 0.3020406181 0.9885709116 0.7665678078 N -0.4826460000 1 N1_0 N -0.0023694551 0.9758159408 0.6760053511 N 0.6580224000 2 C4_0 C -0.2819465338 0.9596199822 0.6612593337 C3 -0.0094750000 2 C6_0 C -0.4939507944 0.9747930006 0.6980904392 C3 -0.1201610000 2 H7_0 H -0.4303381142 0.9973533453 0.7445062795 H 0.1201610000 0 O0_0 O 0.1056454305 0.9795505898 0.6963985202 O1 -0.3770620000 2 O1_0 O 0.0332971313 0.9758125690 0.6485062147 O1 -0.3770620000 2 C5_0 C -0.4439006288 0.9596293787 0.6677085839 C3 -0.1201610000 2 H4_0 H -0.2398121792 0.9482410485 0.6379814213 H 0.1201610000 0 H6_0 H -0.6212847380 0.9771963807 0.7034515394 H 0.1201610000 0 H5_0 H -0.5308449494 0.9473537011 0.6492897887 H 0.1201610000 0 H3_1 H -0.6953109982 0.8767934666 0.8749041851 H 0.0677642000 0 C1_1 C -0.7792395534 0.8783113136 0.8940658865 C4 -0.1639421000 3 C11_1 C -0.6899405705 0.8370240719 0.9228529580 C3 0.0995224000 2 H1_1 H -0.8369208891 1.0278662900 0.8947103940 H 0.0677642000 0 H2_1 H -0.8729479668 0.7649189793 0.8896055888 H 0.0677642000 0 S0_1 S -0.7935408090 0.8040789861 0.9566898494 S2 -0.0456008000 3 C10_1 C -0.5279426325 0.8265482925 0.9275693616 C3 -0.1193350000 2 C8_1 C -0.6198215825 0.7760717363 0.9776420735 C3 0.4517458000 2 C9_1 C -0.4853628907 0.7933653728 0.9586239462 C3 -0.4854364000 2 H8_1 H -0.4398854468 0.8437916930 0.9095842289 H 0.1201610000 0 N0_1 N -0.6058885405 0.7405039537 1.0081961878 N -0.5066723000 2 C0_1 C -0.3278299699 0.7827637864 0.9700917554 C2 0.5043514000 1 C2_1 C -0.7178780630 0.7174607992 1.0306472576 C3 0.4659746000 2 H0_1 H -0.4903554855 0.7293023499 1.0168898029 H 0.3325750000 0 N2_1 N -0.1989355423 0.7759838508 0.9807182009 N -0.4826460000 1 C3_1 C -0.6674217020 0.6865258496 1.0615439478 C3 -0.3694294000 2 C7_1 C -0.8843939065 0.7221934235 1.0250400775 C3 -0.1393062000 2 N1_1 N -0.5021843974 0.6853695163 1.0704900473 N 0.6580224000 2 C4_1 C -0.7811836740 0.6551671558 1.0846488776 C3 -0.0094750000 2 C6_1 C -0.9939266871 0.6928720179 1.0480764665 C3 -0.1201610000 2 H7_1 H -0.9316660571 0.7477392636 1.0023212024 H 0.1201610000 0 O0_1 O -0.4662036982 0.6755409047 1.0979692734 O1 -0.3770620000 2 O1_1 O -0.3944272531 0.6959864583 1.0502364295 O1 -0.3770620000 2 C5_1 C -0.9432221290 0.6569804771 1.0780894140 C3 -0.1201610000 2 H4_1 H -0.7383548325 0.6283514395 1.1076543466 H 0.1201610000 0 H6_1 H -1.1213639806 0.6966261383 1.0426529018 H 0.1201610000 0 H5_1 H -1.0297635983 0.6299020202 1.0960987885 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_766 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3104260271 _cell_length_b 8.1205353383 _cell_length_c 20.0987460328 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.2934398049 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2929839921 0.0282305278 -0.5732302170 S2 -0.0456008000 3 C8_0 C -0.2835123520 -0.1770814778 -0.5509930358 C3 0.4517458000 2 C11_0 C -0.3495439149 -0.0180239841 -0.6531230252 C3 0.0995224000 2 N0_0 N -0.2344637328 -0.2401863705 -0.4921336380 N -0.5066723000 2 C9_0 C -0.3282414221 -0.2774507115 -0.6038708395 C3 -0.4854364000 2 C1_0 C -0.3796454009 0.1140601696 -0.7022451784 C4 -0.1639421000 3 C10_0 C -0.3637380268 -0.1844900231 -0.6614366434 C3 -0.1193350000 2 C2_0 C -0.1969432502 -0.1670391686 -0.4337714363 C3 0.4659746000 2 H0_0 H -0.2229906825 -0.3672605316 -0.4893652659 H 0.3325750000 0 C0_0 C -0.3392339534 -0.4501980182 -0.5992595956 C2 0.5043514000 1 H1_0 H -0.4118780866 0.0569262918 -0.7491325432 H 0.0677642000 0 H2_0 H -0.2570707351 0.1912752941 -0.7131450975 H 0.0677642000 0 H3_0 H -0.4928610043 0.1959633544 -0.6836401191 H 0.0677642000 0 H8_0 H -0.4001653107 -0.2407155422 -0.7073728876 H 0.1201610000 0 C3_0 C -0.1487474441 -0.2663377127 -0.3789566149 C3 -0.3694294000 2 C7_0 C -0.2030405451 0.0052587152 -0.4233013770 C3 -0.1393062000 2 N2_0 N -0.3499938673 -0.5937784065 -0.5946157381 N -0.4826460000 1 N1_0 N -0.1330503814 -0.4420051543 -0.3827281343 N 0.6580224000 2 C4_0 C -0.1152326041 -0.1932672112 -0.3179015882 C3 -0.0094750000 2 C6_0 C -0.1686690113 0.0744419423 -0.3628615820 C3 -0.1201610000 2 H7_0 H -0.2371224660 0.0872777952 -0.4629982231 H 0.1201610000 0 O0_0 O -0.1627336367 -0.5158449641 -0.4361442315 O1 -0.3770620000 2 O1_0 O -0.0901434877 -0.5201179451 -0.3329418679 O1 -0.3770620000 2 C5_0 C -0.1259254067 -0.0248169930 -0.3092879307 C3 -0.1201610000 2 H4_0 H -0.0822361194 -0.2738140399 -0.2776042314 H 0.1201610000 0 H6_0 H -0.1728861401 0.2080373445 -0.3576836682 H 0.1201610000 0 H5_0 H -0.0994149711 0.0284491229 -0.2614776782 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_767 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.5223111847 _cell_length_b 15.0079539123 _cell_length_c 20.9241257705 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7446645708 0.3545039726 0.6613470492 S2 -0.0456008000 3 C8_0 C 0.6690312862 0.4603116859 0.6794970905 C3 0.4517458000 2 C11_0 C 0.7218084294 0.3712246624 0.5794668545 C3 0.0995224000 2 N0_0 N 0.6450105486 0.4970381374 0.7388611220 N -0.5066723000 2 C9_0 C 0.6268930011 0.5066355713 0.6231816325 C3 -0.4854364000 2 C1_0 C 0.7664661905 0.2991460329 0.5333096628 C4 -0.1639421000 3 C10_0 C 0.6586113001 0.4548994336 0.5671341101 C3 -0.1193350000 2 C2_0 C 0.6685975192 0.4639872361 0.7991856981 C3 0.4659746000 2 H0_0 H 0.5939802831 0.5613603935 0.7403456365 H 0.3325750000 0 C0_0 C 0.5513285075 0.5924563616 0.6233998568 C2 0.5043514000 1 H1_0 H 0.9082233962 0.2816203929 0.5351953063 H 0.0677642000 0 H2_0 H 0.7340609987 0.3208660080 0.4846167123 H 0.0677642000 0 H3_0 H 0.6908222504 0.2384995410 0.5443339149 H 0.0677642000 0 H8_0 H 0.6335149731 0.4792968983 0.5190540094 H 0.1201610000 0 C3_0 C 0.6166798424 0.5163796816 0.8534358602 C3 -0.3694294000 2 C7_0 C 0.7422601088 0.3791940881 0.8118880710 C3 -0.1393062000 2 N2_0 N 0.4844136159 0.6629860203 0.6243449578 N -0.4826460000 1 N1_0 N 0.5444605857 0.6044603994 0.8478565088 N 0.6580224000 2 C4_0 C 0.6356103838 0.4827355597 0.9156960637 C3 -0.0094750000 2 C6_0 C 0.7611463727 0.3477074753 0.8736186648 C3 -0.1201610000 2 H7_0 H 0.7859394139 0.3368414040 0.7727698338 H 0.1201610000 0 O0_0 O 0.5242858753 0.6388651510 0.7929742942 O1 -0.3770620000 2 O1_0 O 0.5032806616 0.6460343436 0.8973968620 O1 -0.3770620000 2 C5_0 C 0.7071317622 0.3993296236 0.9261658384 C3 -0.1201610000 2 H4_0 H 0.5927621664 0.5251482715 0.9548997904 H 0.1201610000 0 H6_0 H 0.8188670165 0.2819432440 0.8809389070 H 0.1201610000 0 H5_0 H 0.7213790892 0.3741615369 0.9746890758 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_768 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.5132577400 _cell_length_b 3.9289521059 _cell_length_c 28.4938959018 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.1980291148 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3180580571 0.8620169526 -0.8553260746 S2 -0.0456008000 3 C8_0 C 0.3236964148 0.7031387455 -0.9118321043 C3 0.4517458000 2 C11_0 C 0.2789729807 0.9675516258 -0.8614304444 C3 0.0995224000 2 N0_0 N 0.3509459827 0.5607223325 -0.9325117718 N -0.5066723000 2 C9_0 C 0.2959385256 0.7382151713 -0.9349009412 C3 -0.4854364000 2 C1_0 C 0.2595783538 1.1141109280 -0.8202111080 C4 -0.1639421000 3 C10_0 C 0.2707354174 0.8887278166 -0.9056132286 C3 -0.1193350000 2 C2_0 C 0.3781969448 0.4601035151 -0.9139807856 C3 0.4659746000 2 H0_0 H 0.3509965949 0.4934385485 -0.9676809791 H 0.3325750000 0 C0_0 C 0.2933649541 0.6194148724 -0.9811800851 C2 0.5043514000 1 H1_0 H 0.2570320253 0.9343726907 -0.7904787795 H 0.0677642000 0 H2_0 H 0.2358888620 1.1743129971 -0.8301912384 H 0.0677642000 0 H3_0 H 0.2702609966 1.3464236516 -0.8071623755 H 0.0677642000 0 H8_0 H 0.2474819234 0.9329272083 -0.9178805290 H 0.1201610000 0 C3_0 C 0.4025609074 0.2899699945 -0.9430403123 C3 -0.3694294000 2 C7_0 C 0.3840054379 0.5103569986 -0.8663463740 C3 -0.1393062000 2 N2_0 N 0.2917815503 0.5147638604 -1.0194032913 N -0.4826460000 1 N1_0 N 0.3989119329 0.1932492049 -0.9906141297 N 0.6580224000 2 C4_0 C 0.4310669883 0.1949734420 -0.9249380738 C3 -0.0094750000 2 C6_0 C 0.4120456030 0.4108412113 -0.8491977382 C3 -0.1201610000 2 H7_0 H 0.3663352120 0.6273779339 -0.8417162366 H 0.1201610000 0 O0_0 O 0.3744772158 0.2861477442 -1.0098537948 O1 -0.3770620000 2 O1_0 O 0.4196725873 0.0149323760 -1.0123573864 O1 -0.3770620000 2 C5_0 C 0.4361202556 0.2562693808 -0.8785605089 C3 -0.1201610000 2 H4_0 H 0.4484785730 0.0674299146 -0.9489288508 H 0.1201610000 0 H6_0 H 0.4154597631 0.4551763718 -0.8123011535 H 0.1201610000 0 H5_0 H 0.4579871031 0.1806165145 -0.8641856036 H 0.1201610000 0 O0_1 O 0.3179813984 0.4426829380 -0.7536464804 O1 -0.3770620000 2 N1_1 N 0.3428900789 0.4494122587 -0.7334151448 N 0.6580224000 2 O1_1 O 0.3676511635 0.5911254027 -0.7523632827 O1 -0.3770620000 2 C3_1 C 0.3434669920 0.3001222222 -0.6877081856 C3 -0.3694294000 2 C2_1 C 0.3706991178 0.3100283745 -0.6611742557 C3 0.4659746000 2 C4_1 C 0.3150999198 0.1510342428 -0.6687690378 C3 -0.0094750000 2 N0_1 N 0.3981393691 0.4589789079 -0.6798415951 N -0.5066723000 2 C7_1 C 0.3673602850 0.1596857655 -0.6159404171 C3 -0.1393062000 2 C5_1 C 0.3126229074 0.0136087709 -0.6241083468 C3 -0.1201610000 2 H4_1 H 0.2954321119 0.1509425008 -0.6907879401 H 0.1201610000 0 C8_1 C 0.4258431903 0.5288986661 -0.6602524352 C3 0.4517458000 2 H0_1 H 0.3959949635 0.5462623582 -0.7137233432 H 0.3325750000 0 C6_1 C 0.3391475126 0.0175483359 -0.5978895704 C3 -0.1201610000 2 H7_1 H 0.3871943142 0.1482141545 -0.5942709421 H 0.1201610000 0 H5_1 H 0.2906385850 -0.0978304265 -0.6089727824 H 0.1201610000 0 S0_1 S 0.4330567114 0.4647532346 -0.6023289765 S2 -0.0456008000 3 C9_1 C 0.4523577118 0.6777992982 -0.6850155992 C3 -0.4854364000 2 H6_1 H 0.3377542512 -0.0954840316 -0.5629474260 H 0.1201610000 0 C11_1 C 0.4709527961 0.6282862339 -0.6105213100 C3 0.0995224000 2 C0_1 C 0.4529282082 0.7798991248 -0.7325021408 C2 0.5043514000 1 C10_1 C 0.4778977032 0.7297072603 -0.6561607151 C3 -0.1193350000 2 C1_1 C 0.4905664980 0.6480448654 -0.5695382639 C4 -0.1639421000 3 N2_1 N 0.4530737664 0.8723875310 -0.7716188699 N -0.4826460000 1 H8_1 H 0.5004623972 0.8367445760 -0.6698494683 H 0.1201610000 0 H1_1 H 0.4799286363 0.8208090454 -0.5422119364 H 0.0677642000 0 H2_1 H 0.5142683611 0.7395236326 -0.5813391784 H 0.0677642000 0 H3_1 H 0.4931612554 0.3986891805 -0.5527767937 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_769 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.2112581949 _cell_length_b 7.1654578840 _cell_length_c 22.3250286663 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2054641807 0.5982239929 0.3697626569 S2 -0.0456008000 3 C8_0 C -0.3166453441 0.6129565230 0.3837425676 C3 0.4517458000 2 C11_0 C -0.2210783308 0.5531670986 0.2939984507 C3 0.0995224000 2 N0_0 N -0.3562488170 0.6501747600 0.4374011505 N -0.5066723000 2 C9_0 C -0.3643299067 0.5833037825 0.3305958127 C3 -0.4854364000 2 C1_0 C -0.1428518355 0.5324101037 0.2541554125 C4 -0.1639421000 3 C10_0 C -0.3087389273 0.5493816059 0.2801083346 C3 -0.1193350000 2 C2_0 C -0.3238780144 0.6865507704 0.4934645554 C3 0.4659746000 2 H0_0 H -0.4245156000 0.6555357874 0.4373149779 H 0.3325750000 0 C0_0 C -0.4568508228 0.5943246619 0.3289231160 C2 0.5043514000 1 H1_0 H -0.0941333318 0.4350815634 0.2726654454 H 0.0677642000 0 H2_0 H -0.1095031654 0.6672342439 0.2473216004 H 0.0677642000 0 H3_0 H -0.1629290113 0.4784240398 0.2102758678 H 0.0677642000 0 H8_0 H -0.3347577305 0.5275956669 0.2352034839 H 0.1201610000 0 C3_0 C -0.3837826583 0.7198070338 0.5420469589 C3 -0.3694294000 2 C7_0 C -0.2331899564 0.6939759814 0.5072442158 C3 -0.1393062000 2 N2_0 N -0.5336574524 0.6082285809 0.3291416789 N -0.4826460000 1 N1_0 N -0.4769203522 0.7275166235 0.5340055692 N 0.6580224000 2 C4_0 C -0.3527641192 0.7497836981 0.6005822259 C3 -0.0094750000 2 C6_0 C -0.2042324245 0.7256426642 0.5651782260 C3 -0.1201610000 2 H7_0 H -0.1839686657 0.6772435287 0.4722678435 H 0.1201610000 0 O0_0 O -0.5255728449 0.7588889141 0.5777280028 O1 -0.3770620000 2 O1_0 O -0.5090604241 0.7031323801 0.4819540443 O1 -0.3770620000 2 C5_0 C -0.2637892039 0.7518353392 0.6124053633 C3 -0.1201610000 2 H4_0 H -0.4015157271 0.7711150651 0.6354697185 H 0.1201610000 0 H6_0 H -0.1338384845 0.7321852073 0.5735435226 H 0.1201610000 0 H5_0 H -0.2396041852 0.7765084327 0.6576021152 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_770 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.8879458763 _cell_length_b 3.8783548147 _cell_length_c 15.0111993415 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.5410752866 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4074480552 0.6912409326 -0.8961904775 S2 -0.0456008000 3 C8_0 C -0.3972277481 0.8163607528 -1.0032804038 C3 0.4517458000 2 C11_0 C -0.4474846357 0.8363533131 -0.9061317792 C3 0.0995224000 2 N0_0 N -0.3678493555 0.7723292613 -1.0464190695 N -0.5066723000 2 C9_0 C -0.4241428644 0.9727198340 -1.0445026548 C3 -0.4854364000 2 C1_0 C -0.4712817652 0.7944987117 -0.8311121786 C4 -0.1639421000 3 C10_0 C -0.4523767361 0.9812895498 -0.9880518118 C3 -0.1193350000 2 C2_0 C -0.3388481309 0.6306675561 -1.0199807184 C3 0.4659746000 2 H0_0 H -0.3664842277 0.8563208781 -1.1120030253 H 0.3325750000 0 C0_0 C -0.4227740316 1.1069981943 -1.1315134329 C2 0.5043514000 1 H1_0 H -0.4757114764 0.5214164161 -0.8159012471 H 0.0677642000 0 H2_0 H -0.4947140078 0.9137093806 -0.8487447526 H 0.0677642000 0 H3_0 H -0.4621605620 0.9162200761 -0.7700463307 H 0.0677642000 0 H8_0 H -0.4752945088 1.0995252398 -1.0079648817 H 0.1201610000 0 C3_0 C -0.3119765726 0.6079451742 -1.0818113079 C3 -0.3694294000 2 C7_0 C -0.3334424385 0.5019027308 -0.9332995585 C3 -0.1393062000 2 N2_0 N -0.4211831138 1.2208200535 -1.2037521898 N -0.4826460000 1 N1_0 N -0.3136894107 0.7317166172 -1.1717660468 N 0.6580224000 2 C4_0 C -0.2819566894 0.4656848781 -1.0556778300 C3 -0.0094750000 2 C6_0 C -0.3037899186 0.3578912555 -0.9095179604 C3 -0.1201610000 2 H7_0 H -0.3525188984 0.5183049489 -0.8826200681 H 0.1201610000 0 O0_0 O -0.2897195913 0.6906445212 -1.2226227725 O1 -0.3770620000 2 O1_0 O -0.3393937240 0.8834266193 -1.1978591649 O1 -0.3770620000 2 C5_0 C -0.2776544000 0.3390682931 -0.9706518656 C3 -0.1201610000 2 H4_0 H -0.2622572210 0.4630219070 -1.1046294844 H 0.1201610000 0 H6_0 H -0.3009808036 0.2618552797 -0.8418265240 H 0.1201610000 0 H5_0 H -0.2542501610 0.2276782621 -0.9521131209 H 0.1201610000 0 H5_1 H -0.2407987912 0.2324012128 -0.7859598739 H 0.1201610000 0 C5_1 C -0.2172365529 0.3405659769 -0.7676493774 C3 -0.1201610000 2 C4_1 C -0.2127654055 0.4695284416 -0.6829238585 C3 -0.0094750000 2 C6_1 C -0.1910612638 0.3529341602 -0.8287675244 C3 -0.1201610000 2 C3_1 C -0.1825465144 0.6076958558 -0.6570459566 C3 -0.3694294000 2 H4_1 H -0.2324745729 0.4719710175 -0.6340007274 H 0.1201610000 0 C7_1 C -0.1612019871 0.4927577991 -0.8052365700 C3 -0.1393062000 2 H6_1 H -0.1939912262 0.2550026508 -0.8962418579 H 0.1201610000 0 N1_1 N -0.1806865076 0.7344921554 -0.5673637576 N 0.6580224000 2 C2_1 C -0.1556228080 0.6236586180 -0.7188475386 C3 0.4659746000 2 H7_1 H -0.1420737842 0.5037854994 -0.8558653024 H 0.1201610000 0 O0_1 O -0.2047780095 0.7002585027 -0.5165831029 O1 -0.3770620000 2 O1_1 O -0.1547312383 0.8818446573 -0.5414900097 O1 -0.3770620000 2 N0_1 N -0.1264025593 0.7607023206 -0.6926380215 N -0.5066723000 2 C8_1 C -0.0969813284 0.7991115581 -0.7359037615 C3 0.4517458000 2 H0_1 H -0.1276088084 0.8459565113 -0.6271509912 H 0.3325750000 0 S0_1 S -0.0872002288 0.6766160015 -0.8435003111 S2 -0.0456008000 3 C9_1 C -0.0697170587 0.9485469257 -0.6946230025 C3 -0.4854364000 2 C11_1 C -0.0469675502 0.8154552760 -0.8338491042 C3 0.0995224000 2 C0_1 C -0.0710734607 1.0867656746 -0.6080211848 C2 0.5043514000 1 C10_1 C -0.0415533944 0.9534524094 -0.7513931571 C3 -0.1193350000 2 C1_1 C -0.0235237512 0.7814615128 -0.9098548384 C4 -0.1639421000 3 N2_1 N -0.0728540223 1.2066316676 -0.5364665583 N -0.4826460000 1 H8_1 H -0.0181650342 1.0612162168 -0.7315706996 H 0.1201610000 0 H1_1 H -0.0002724651 0.9056143584 -0.8927308548 H 0.0677642000 0 H2_1 H -0.0186204863 0.5105039076 -0.9265031070 H 0.0677642000 0 H3_1 H -0.0332433731 0.9049894296 -0.9699149019 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_771 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 29.4608132845 _cell_length_b 3.9337514988 _cell_length_c 20.4167872269 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5335509469 0.8961208543 0.7794246961 S2 -0.0456008000 3 C8_0 C 0.5877637862 1.0367760095 0.7622723341 C3 0.4517458000 2 C11_0 C 0.5370576968 1.0213882094 0.8609580968 C3 0.0995224000 2 N0_0 N 0.6108505408 1.0136869541 0.7041320525 N -0.5066723000 2 C9_0 C 0.6073178596 1.1849851046 0.8181358581 C3 -0.4854364000 2 C1_0 C 0.4985476226 0.9622639470 0.9067517426 C4 -0.1639421000 3 C10_0 C 0.5780783913 1.1705877888 0.8737593930 C3 -0.1193350000 2 C2_0 C 0.5995103335 0.8810902594 0.6444040528 C3 0.4659746000 2 H0_0 H 0.6436383424 1.1107159950 0.7037803602 H 0.3325750000 0 C0_0 C 0.6503900699 1.3394865328 0.8162824495 C2 0.5043514000 1 H1_0 H 0.5072130657 1.0635986553 0.9551493031 H 0.0677642000 0 H2_0 H 0.4912877500 0.6897225510 0.9118303434 H 0.0677642000 0 H3_0 H 0.4674339198 1.0849253176 0.8888707034 H 0.0677642000 0 H8_0 H 0.5871950097 1.2695618999 0.9217260377 H 0.1201610000 0 C3_0 C 0.6310348344 0.9036445425 0.5909250525 C3 -0.3694294000 2 C7_0 C 0.5573945308 0.7225981103 0.6312075804 C3 -0.1393062000 2 N2_0 N 0.6859255304 1.4717419450 0.8121969703 N -0.4826460000 1 N1_0 N 0.6732102745 1.0817215989 0.5958413418 N 0.6580224000 2 C4_0 C 0.6205449722 0.7619602917 0.5295224851 C3 -0.0094750000 2 C6_0 C 0.5477893576 0.5851693035 0.5703927382 C3 -0.1201610000 2 H7_0 H 0.5314380757 0.7083446491 0.6689701376 H 0.1201610000 0 O0_0 O 0.6958226220 1.1339263833 0.5450353039 O1 -0.3770620000 2 O1_0 O 0.6866868798 1.1896362557 0.6510148458 O1 -0.3770620000 2 C5_0 C 0.5796232425 0.6001919934 0.5191518724 C3 -0.1201610000 2 H4_0 H 0.6458036795 0.7840196372 0.4909331006 H 0.1201610000 0 H6_0 H 0.5149521971 0.4637176617 0.5628310001 H 0.1201610000 0 H5_0 H 0.5721220418 0.4876747835 0.4716628642 H 0.1201610000 0 N2_1 N 0.4329373162 0.5033245898 0.8114922582 N -0.4826460000 1 C0_1 C 0.3978817687 0.6428978378 0.8152910472 C2 0.5043514000 1 C9_1 C 0.3554031468 0.8062195745 0.8174850347 C3 -0.4854364000 2 C8_1 C 0.3358682105 0.9569583476 0.7618700814 C3 0.4517458000 2 C10_1 C 0.3271609914 0.8344333194 0.8739944470 C3 -0.1193350000 2 S0_1 S 0.2828325203 1.1167856064 0.7803070701 S2 -0.0456008000 3 N0_1 N 0.3584830644 0.9758035235 0.7032650638 N -0.5066723000 2 C11_1 C 0.2869330974 0.9974012177 0.8620647474 C3 0.0995224000 2 H8_1 H 0.3363405134 0.7356927127 0.9219714275 H 0.1201610000 0 C2_1 C 0.3472848256 1.1194638186 0.6443531884 C3 0.4659746000 2 H0_1 H 0.3914966587 0.8834176207 0.7027436464 H 0.3325750000 0 C1_1 C 0.2500540710 1.0820077481 0.9091500135 C4 -0.1639421000 3 C3_1 C 0.3804569227 1.1378489574 0.5929860479 C3 -0.3694294000 2 C7_1 C 0.3039020417 1.2561806860 0.6304737003 C3 -0.1393062000 2 H1_1 H 0.2462092539 1.3584112263 0.9139371462 H 0.0677642000 0 H2_1 H 0.2171859179 0.9823672825 0.8927244812 H 0.0677642000 0 H3_1 H 0.2583061619 0.9771384470 0.9573812692 H 0.0677642000 0 N1_1 N 0.4254105765 1.0038000767 0.5995797439 N 0.6580224000 2 C4_1 C 0.3697653601 1.2886147477 0.5324729380 C3 -0.0094750000 2 C6_1 C 0.2941852683 1.4047668465 0.5706674403 C3 -0.1201610000 2 H7_1 H 0.2770658979 1.2423095820 0.6669526887 H 0.1201610000 0 O0_1 O 0.4530019528 1.0434406707 0.5538573100 O1 -0.3770620000 2 O1_1 O 0.4363130998 0.8445761735 0.6512076975 O1 -0.3770620000 2 C5_1 C 0.3272363931 1.4228009720 0.5210640918 C3 -0.1201610000 2 H4_1 H 0.3962280402 1.2929001432 0.4953292086 H 0.1201610000 0 H6_1 H 0.2603586896 1.5093748474 0.5626293574 H 0.1201610000 0 H5_1 H 0.3194491789 1.5399070439 0.4740814360 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_772 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.6760116245 _cell_length_b 3.8878416505 _cell_length_c 15.0872280614 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.6581085977 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6557565765 0.7913504578 -0.5748254287 S2 -0.0456008000 3 C8_0 C -0.6459894989 0.6696734797 -0.6771095351 C3 0.4517458000 2 C11_0 C -0.6956670440 0.6488958834 -0.6036472638 C3 0.0995224000 2 N0_0 N -0.6170621056 0.7202781436 -0.7070694446 N -0.5066723000 2 C9_0 C -0.6729438885 0.5155153317 -0.7308581215 C3 -0.4854364000 2 C1_0 C -0.7192207305 0.6907063117 -0.5402750031 C4 -0.1639421000 3 C10_0 C -0.7009109220 0.5068354699 -0.6877568027 C3 -0.1193350000 2 C2_0 C -0.5883858846 0.8676008356 -0.6672814452 C3 0.4659746000 2 H0_0 H -0.6162987100 0.6520381435 -0.7731755136 H 0.3325750000 0 C0_0 C -0.6717676413 0.3874872837 -0.8174653241 C2 0.5043514000 1 H1_0 H -0.7113183549 0.5480194218 -0.4774932908 H 0.0677642000 0 H2_0 H -0.7432698369 0.5976901878 -0.5722673978 H 0.0677642000 0 H3_0 H -0.7214504256 0.9618155061 -0.5217632125 H 0.0677642000 0 H8_0 H -0.7240395150 0.3950531897 -0.7184751269 H 0.1201610000 0 C3_0 C -0.5627822222 0.9233479964 -0.7185447119 C3 -0.3694294000 2 C7_0 C -0.5822221427 0.9704725405 -0.5762199285 C3 -0.1393062000 2 N2_0 N -0.6701799644 0.2801063481 -0.8891925910 N -0.4826460000 1 N1_0 N -0.5651704946 0.8188987092 -0.8106037103 N 0.6580224000 2 C4_0 C -0.5334520719 1.0804618285 -0.6791981428 C3 -0.0094750000 2 C6_0 C -0.5531306078 1.1239801357 -0.5388650008 C3 -0.1201610000 2 H7_0 H -0.6000208840 0.9220834983 -0.5326225518 H 0.1201610000 0 O0_0 O -0.5422572736 0.8845536804 -0.8516143698 O1 -0.3770620000 2 O1_0 O -0.5902644135 0.6582049119 -0.8484934247 O1 -0.3770620000 2 C5_0 C -0.5285206562 1.1820992384 -0.5903460453 C3 -0.1201610000 2 H4_0 H -0.5147375492 1.1181234741 -0.7204981768 H 0.1201610000 0 H6_0 H -0.5495339116 1.1974411999 -0.4682244046 H 0.1201610000 0 H5_0 H -0.5055812999 1.3018512257 -0.5612296572 H 0.1201610000 0 H1_1 H -0.7559202732 0.6508099932 -0.8478464341 H 0.0677642000 0 C1_1 C -0.7800977643 0.7365953348 -0.8373325138 C4 -0.1639421000 3 C11_1 C -0.8038644615 0.6815771883 -0.9216421972 C3 0.0995224000 2 H2_1 H -0.7872197781 0.5941462636 -0.7807059110 H 0.0677642000 0 H3_1 H -0.7784964863 1.0091043230 -0.8179741165 H 0.0677642000 0 S0_1 S -0.8440206873 0.8162185721 -0.9302518125 S2 -0.0456008000 3 C10_1 C -0.7986087107 0.5307567051 -0.9998460425 C3 -0.1193350000 2 C8_1 C -0.8537938696 0.6805756416 -1.0405740063 C3 0.4517458000 2 C9_1 C -0.8266838547 0.5267987586 -1.0685189717 C3 -0.4854364000 2 H8_1 H -0.7753403221 0.4219780101 -1.0087759087 H 0.1201610000 0 N0_1 N -0.8828401844 0.7229719360 -1.0973777565 N -0.5066723000 2 C0_1 C -0.8275882181 0.3866622138 -1.1549523426 C2 0.5043514000 1 C2_1 C -0.9116774240 0.8684512575 -1.0846221711 C3 0.4659746000 2 H0_1 H -0.8834964521 0.6524013470 -1.1639709385 H 0.3325750000 0 N2_1 N -0.8286546388 0.2674064097 -1.2267429818 N -0.4826460000 1 C3_1 C -0.9372349222 0.9221552014 -1.1598526921 C3 -0.3694294000 2 C7_1 C -0.9180091915 0.9713599529 -0.9994348378 C3 -0.1393062000 2 N1_1 N -0.9347110488 0.8164965888 -1.2493822842 N 0.6580224000 2 C4_1 C -0.9666367597 1.0787349881 -1.1481042949 C3 -0.0094750000 2 C6_1 C -0.9471584557 1.1243548908 -0.9894585508 C3 -0.1201610000 2 H7_1 H -0.9003206800 0.9225521728 -0.9391310928 H 0.1201610000 0 O0_1 O -0.9095726786 0.6560784291 -1.2635741991 O1 -0.3770620000 2 O1_1 O -0.9575398258 0.8808523533 -1.3118625608 O1 -0.3770620000 2 C5_1 C -0.9716842634 1.1815026713 -1.0640136954 C3 -0.1201610000 2 H4_1 H -0.9853109474 1.1150571024 -1.2069168582 H 0.1201610000 0 H6_1 H -0.9508742812 1.1978232143 -0.9222498561 H 0.1201610000 0 H5_1 H -0.9946696311 1.3009818382 -1.0564947687 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_773 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 8.2862628528 _cell_length_b 36.9059376857 _cell_length_c 3.8491790282 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1865839246 0.1136277788 0.8502889443 S2 -0.0456008000 3 C8_0 C 0.3777557617 0.1023480790 0.7093835263 C3 0.4517458000 2 C11_0 C 0.1397108862 0.0691333666 0.9566267231 C3 0.0995224000 2 N0_0 N 0.4969822110 0.1257724576 0.6001725405 N -0.5066723000 2 C9_0 C 0.4025030416 0.0649397673 0.7428061087 C3 -0.4854364000 2 C1_0 C -0.0232965128 0.0598208038 1.0925503622 C4 -0.1639421000 3 C10_0 C 0.2669109361 0.0465667682 0.8875158404 C3 -0.1193350000 2 C2_0 C 0.4896548890 0.1604951591 0.4787968494 C3 0.4659746000 2 H0_0 H 0.6145022688 0.1162761903 0.6070135949 H 0.3325750000 0 C0_0 C 0.5449802987 0.0480005023 0.6262939754 C2 0.5043514000 1 H1_0 H -0.1102545631 0.0552889846 0.8808987249 H 0.0677642000 0 H2_0 H -0.0724297180 0.0812203060 1.2596103166 H 0.0677642000 0 H3_0 H -0.0171051110 0.0348061979 1.2456087532 H 0.0677642000 0 H8_0 H 0.2645528331 0.0174941859 0.9333486916 H 0.1201610000 0 C3_0 C 0.6344441567 0.1800241392 0.3939147187 C3 -0.3694294000 2 C7_0 C 0.3417593406 0.1789157761 0.4249118787 C3 -0.1393062000 2 N2_0 N 0.6632099534 0.0345548662 0.5207163495 N -0.4826460000 1 N1_0 N 0.7925032040 0.1647910886 0.4342479721 N 0.6580224000 2 C4_0 C 0.6264461415 0.2157904241 0.2685722099 C3 -0.0094750000 2 C6_0 C 0.3375816484 0.2139604134 0.2998459407 C3 -0.1201610000 2 H7_0 H 0.2279939339 0.1651731386 0.4749912925 H 0.1201610000 0 O0_0 O 0.8059588278 0.1327590861 0.5513657405 O1 -0.3770620000 2 O1_0 O 0.9137408801 0.1831866324 0.3563090789 O1 -0.3770620000 2 C5_0 C 0.4802357769 0.2330479973 0.2233960522 C3 -0.1201610000 2 H4_0 H 0.7401341054 0.2292653947 0.2127967174 H 0.1201610000 0 H6_0 H 0.2201583025 0.2266402248 0.2613337455 H 0.1201610000 0 H5_0 H 0.4759220075 0.2609381526 0.1308303347 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_774 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.2976742742 _cell_length_b 3.8946887453 _cell_length_c 29.9254262388 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.6599725479 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1610559057 -0.0027369686 0.2225608751 S2 -0.0456008000 3 C8_0 C -0.1511663204 -0.1445919008 0.2780587647 C3 0.4517458000 2 C11_0 C -0.2017452339 -0.1362294186 0.2169333482 C3 0.0995224000 2 N0_0 N -0.1215211621 -0.1127877341 0.3071461887 N -0.5066723000 2 C9_0 C -0.1786773504 -0.2992386606 0.2912062860 C3 -0.4854364000 2 C1_0 C -0.2253746844 -0.0792772004 0.1735007245 C4 -0.1639421000 3 C10_0 C -0.2072169998 -0.2890076225 0.2560476938 C3 -0.1193350000 2 C2_0 C -0.0921315290 0.0279766035 0.3017209633 C3 0.4659746000 2 H0_0 H -0.1204658536 -0.2004023961 0.3401298057 H 0.3325750000 0 C0_0 C -0.1770979779 -0.4551775896 0.3339625404 C2 0.5043514000 1 H1_0 H -0.2293711813 0.1954990954 0.1661975194 H 0.0677642000 0 H2_0 H -0.2492209071 -0.1971858194 0.1754723902 H 0.0677642000 0 H3_0 H -0.2160727528 -0.1926891476 0.1447084602 H 0.0677642000 0 H8_0 H -0.2308690809 -0.3969687904 0.2597703591 H 0.1201610000 0 C3_0 C -0.0652010063 0.0445888635 0.3395942520 C3 -0.3694294000 2 C7_0 C -0.0863515970 0.1613682873 0.2600035533 C3 -0.1393062000 2 N2_0 N -0.1750749038 -0.5895863869 0.3694210301 N -0.4826460000 1 N1_0 N -0.0671104634 -0.0882179433 0.3837419692 N 0.6580224000 2 C4_0 C -0.0348700754 0.1880826394 0.3346101254 C3 -0.0094750000 2 C6_0 C -0.0563903262 0.3059596846 0.2560719802 C3 -0.1201610000 2 H7_0 H -0.1053455293 0.1475544128 0.2296111352 H 0.1201610000 0 O0_0 O -0.0427387005 -0.0603634009 0.4151513606 O1 -0.3770620000 2 O1_0 O -0.0933132766 -0.2350245771 0.3900609542 O1 -0.3770620000 2 C5_0 C -0.0302723003 0.3208966071 0.2934899013 C3 -0.1201610000 2 H4_0 H -0.0151906189 0.1868238667 0.3642259256 H 0.1201610000 0 H6_0 H -0.0533487744 0.4055731542 0.2230907048 H 0.1201610000 0 H5_0 H -0.0066537236 0.4335941005 0.2905296282 H 0.1201610000 0 N2_1 N -0.1724862867 -0.5564936969 0.1243768279 N -0.4826460000 1 C0_1 C -0.1738755542 -0.6635188090 0.0874663873 C2 0.5043514000 1 C9_1 C -0.1752815025 -0.7895021045 0.0430758308 C3 -0.4854364000 2 C8_1 C -0.1487058082 -0.9547996528 0.0288889957 C3 0.4517458000 2 C10_1 C -0.2034010617 -0.7631006890 0.0074981951 C3 -0.1193350000 2 S0_1 S -0.1590866475 -1.0666637726 -0.0278380581 S2 -0.0456008000 3 N0_1 N -0.1195388386 -1.0161115245 0.0579712916 N -0.5066723000 2 C11_1 C -0.1988218823 -0.9046979326 -0.0326943365 C3 0.0995224000 2 H8_1 H -0.2259611857 -0.6341356700 0.0118096689 H 0.1201610000 0 C2_1 C -0.0908766417 -1.1701799044 0.0518801820 C3 0.4659746000 2 H0_1 H -0.1180613751 -0.9372353225 0.0914267202 H 0.3325750000 0 C1_1 C -0.2228442825 -0.9315551828 -0.0763391066 C4 -0.1639421000 3 C3_1 C -0.0641568974 -1.2077783746 0.0897314925 C3 -0.3694294000 2 C7_1 C -0.0857180839 -1.2989901769 0.0096159807 C3 -0.1393062000 2 H1_1 H -0.2131327327 -0.8139689431 -0.1044644314 H 0.0677642000 0 H2_1 H -0.2458422756 -0.8007846931 -0.0731023805 H 0.0677642000 0 H3_1 H -0.2285964121 -1.2003243391 -0.0856536580 H 0.0677642000 0 N1_1 N -0.0657890028 -1.0895555393 0.1346891794 N 0.6580224000 2 C4_1 C -0.0343971287 -1.3609069874 0.0840446911 C3 -0.0094750000 2 C6_1 C -0.0563468079 -1.4538979205 0.0049713643 C3 -0.1201610000 2 H7_1 H -0.1049529744 -1.2770983042 -0.0204161019 H 0.1201610000 0 O0_1 O -0.0420450721 -1.1438205195 0.1662662232 O1 -0.3770620000 2 O1_1 O -0.0911984086 -0.9294916424 0.1415047769 O1 -0.3770620000 2 C5_1 C -0.0302572338 -1.4845745743 0.0422516536 C3 -0.1201610000 2 H4_1 H -0.0147806173 -1.3750635335 0.1136662383 H 0.1201610000 0 H6_1 H -0.0538110742 -1.5540401166 -0.0282133908 H 0.1201610000 0 H5_1 H -0.0071177492 -1.6056856736 0.0386675103 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_775 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9482458230 _cell_length_b 7.1892041860 _cell_length_c 42.1762370656 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.4275073839 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0479125354 0.9354932507 -0.1595892306 S2 -0.0456008000 3 C8_0 C 0.1008647955 0.7196508382 -0.1496746946 C3 0.4517458000 2 C11_0 C 0.1091999382 0.9103088981 -0.1995856600 C3 0.0995224000 2 N0_0 N 0.0622299277 0.6358711103 -0.1203007451 N -0.5066723000 2 C9_0 C 0.2744553349 0.6334681402 -0.1766710221 C3 -0.4854364000 2 C1_0 C 0.0537296312 1.0561344547 -0.2235683020 C4 -0.1639421000 3 C10_0 C 0.2746882425 0.7440751511 -0.2047330522 C3 -0.1193350000 2 C2_0 C -0.0969536510 0.6912341011 -0.0912590127 C3 0.4659746000 2 H0_0 H 0.1680719556 0.5043172073 -0.1188734604 H 0.3325750000 0 C0_0 C 0.4330122851 0.4587597782 -0.1755452171 C2 0.5043514000 1 H1_0 H 0.1846000943 1.1866772466 -0.2189497176 H 0.0677642000 0 H2_0 H -0.2178535687 1.0897719489 -0.2230529217 H 0.0677642000 0 H3_0 H 0.1478638347 1.0055223879 -0.2475340058 H 0.0677642000 0 H8_0 H 0.3956231307 0.7005134148 -0.2279930385 H 0.1201610000 0 C3_0 C -0.0963200406 0.5712518620 -0.0640618408 C3 -0.3694294000 2 C7_0 C -0.2663203300 0.8637262023 -0.0861247670 C3 -0.1393062000 2 N2_0 N 0.5680724544 0.3142490438 -0.1742759466 N -0.4826460000 1 N1_0 N 0.0719033533 0.3941199700 -0.0654706072 N 0.6580224000 2 C4_0 C -0.2571496217 0.6257236923 -0.0340597304 C3 -0.0094750000 2 C6_0 C -0.4264623678 0.9136363129 -0.0564001654 C3 -0.1201610000 2 H7_0 H -0.2742332682 0.9612627990 -0.1057278286 H 0.1201610000 0 O0_0 O 0.2246995404 0.3370541870 -0.0917957550 O1 -0.3770620000 2 O1_0 O 0.0682836784 0.2993063885 -0.0406287180 O1 -0.3770620000 2 C5_0 C -0.4232849287 0.7944057469 -0.0300416430 C3 -0.1201610000 2 H4_0 H -0.2438160139 0.5311343233 -0.0141721854 H 0.1201610000 0 H6_0 H -0.5584090316 1.0469608644 -0.0537960315 H 0.1201610000 0 H5_0 H -0.5507346058 0.8328583380 -0.0067018616 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_776 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8410797308 _cell_length_b 8.1339374090 _cell_length_c 19.7221677938 _cell_angle_alpha 97.7118580418 _cell_angle_beta 84.5501231985 _cell_angle_gamma 78.5370261483 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7484616057 0.2648551530 0.6778720193 S2 -0.0456008000 3 C8_0 C 0.8718555689 0.0636474355 0.6992800524 C3 0.4517458000 2 C11_0 C 0.9705797292 0.2020554863 0.5946660887 C3 0.0995224000 2 N0_0 N 0.7635455706 0.0134405046 0.7602440499 N -0.5066723000 2 C9_0 C 1.0792410515 -0.0481659351 0.6430528060 C3 -0.4854364000 2 C1_0 C 0.9799257320 0.3275805009 0.5462853839 C4 -0.1639421000 3 C10_0 C 1.1310094056 0.0332257291 0.5841565830 C3 -0.1193350000 2 C2_0 C 0.6089420257 0.1088199375 0.8224859680 C3 0.4659746000 2 H0_0 H 0.7805877990 -0.1150524709 0.7603717387 H 0.3325750000 0 C0_0 C 1.2222677607 -0.2210283969 0.6444889626 C2 0.5043514000 1 H1_0 H 1.0827266360 0.4362787339 0.5692838057 H 0.0677642000 0 H2_0 H 0.7125551683 0.3789612569 0.5331092807 H 0.0677642000 0 H3_0 H 1.1529455879 0.2666665490 0.4983522178 H 0.0677642000 0 H8_0 H 1.2856230036 -0.0330665864 0.5357451822 H 0.1201610000 0 C3_0 C 0.4584256315 0.0310835072 0.8759564420 C3 -0.3694294000 2 C7_0 C 0.5896100469 0.2853457873 0.8376073388 C3 -0.1393062000 2 N2_0 N 1.3453715858 -0.3647821761 0.6446520386 N -0.4826460000 1 N1_0 N 0.4474006941 -0.1459673738 0.8667036253 N 0.6580224000 2 C4_0 C 0.3071044029 0.1271632925 0.9402656392 C3 -0.0094750000 2 C6_0 C 0.4384161659 0.3778811478 0.9012974048 C3 -0.1201610000 2 H7_0 H 0.7055221571 0.3510509569 0.7996516112 H 0.1201610000 0 O0_0 O 0.2640620040 -0.1989674932 0.9112907337 O1 -0.3770620000 2 O1_0 O 0.6205687762 -0.2436353115 0.8138477025 O1 -0.3770620000 2 C5_0 C 0.2981075287 0.2989864866 0.9534408003 C3 -0.1201610000 2 H4_0 H 0.1976171655 0.0629812389 0.9793903007 H 0.1201610000 0 H6_0 H 0.4303305329 0.5139281877 0.9099260661 H 0.1201610000 0 H5_0 H 0.1843016076 0.3704556876 1.0039785622 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_777 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1340606369 _cell_length_b 44.5060412653 _cell_length_c 8.3287887746 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.0757980994 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7248054862 0.6673724079 0.9329344630 S2 -0.0456008000 3 C8_0 C 0.7710056630 0.6471418090 0.7749590321 C3 0.4517458000 2 C11_0 C 0.7055879945 0.7011914241 0.8233058981 C3 0.0995224000 2 N0_0 N 0.8016403231 0.6168276584 0.7710238816 N -0.5066723000 2 C9_0 C 0.7690613022 0.6663351785 0.6403611823 C3 -0.4854364000 2 C1_0 C 0.6684425475 0.7297531842 0.9002694847 C4 -0.1639421000 3 C10_0 C 0.7326990591 0.6969403134 0.6708448908 C3 -0.1193350000 2 C2_0 C 0.8252772947 0.5944768355 0.8900282260 C3 0.4659746000 2 H0_0 H 0.8181222258 0.6085083250 0.6607615209 H 0.3325750000 0 C0_0 C 0.7951031786 0.6556238319 0.4910883782 C2 0.5043514000 1 H1_0 H 0.7973200161 0.7354397202 1.0198166679 H 0.0677642000 0 H2_0 H 0.5322253037 0.7284382729 0.9317948756 H 0.0677642000 0 H3_0 H 0.6473650033 0.7482138486 0.8077028355 H 0.0677642000 0 H8_0 H 0.7288600571 0.7149889544 0.5817091075 H 0.1201610000 0 C3_0 C 0.8594723812 0.5640900640 0.8496212490 C3 -0.3694294000 2 C7_0 C 0.8183432750 0.5995544839 1.0550570080 C3 -0.1393062000 2 N2_0 N 0.8138808196 0.6460051174 0.3670439953 N -0.4826460000 1 N1_0 N 0.8713480589 0.5556277198 0.6877637645 N 0.6580224000 2 C4_0 C 0.8831129979 0.5408721456 0.9702627433 C3 -0.0094750000 2 C6_0 C 0.8429192672 0.5763640442 1.1717965364 C3 -0.1201610000 2 H7_0 H 0.7955171502 0.6220204235 1.0957754893 H 0.1201610000 0 O0_0 O 0.9030244652 0.5288090863 0.6612260847 O1 -0.3770620000 2 O1_0 O 0.8479399707 0.5755040543 0.5730081901 O1 -0.3770620000 2 C5_0 C 0.8751144589 0.5466647648 1.1303196931 C3 -0.1201610000 2 H4_0 H 0.9079742054 0.5183709362 0.9317982491 H 0.1201610000 0 H6_0 H 0.8389473207 0.5814111388 1.2983576226 H 0.1201610000 0 H5_0 H 0.8969540653 0.5285950918 1.2238939291 H 0.1201610000 0 H6_1 H 0.2637295364 0.6709826842 0.8907164163 H 0.1201610000 0 C6_1 C 0.2580029673 0.6759831455 1.0167444098 C3 -0.1201610000 2 C5_1 C 0.2242379234 0.7056036814 1.0578588332 C3 -0.1201610000 2 C7_1 C 0.2819576836 0.6528170359 1.1333558837 C3 -0.1393062000 2 C4_1 C 0.2114007684 0.7114648898 1.2161966622 C3 -0.0094750000 2 H5_1 H 0.2043681999 0.7237969486 0.9656469627 H 0.1201610000 0 C2_1 C 0.2725496521 0.6579112419 1.2975090655 C3 0.4659746000 2 H7_1 H 0.3063088343 0.6303836210 1.0932740680 H 0.1201610000 0 C3_1 C 0.2337574877 0.6881956448 1.3363982411 C3 -0.3694294000 2 H4_1 H 0.1834459943 0.7341023853 1.2509103481 H 0.1201610000 0 N0_1 N 0.2970684428 0.6355722429 1.4165364508 N -0.5066723000 2 N1_1 N 0.2139653676 0.6962879067 1.4957885318 N 0.6580224000 2 C8_1 C 0.3277245063 0.6052907821 1.4111121394 C3 0.4517458000 2 H0_1 H 0.2802651736 0.6437817773 1.5268571826 H 0.3325750000 0 O0_1 O 0.1665227662 0.7225431609 1.5174292794 O1 -0.3770620000 2 O1_1 O 0.2458141615 0.6766565411 1.6131931445 O1 -0.3770620000 2 S0_1 S 0.3772268148 0.5855331002 1.2534606488 S2 -0.0456008000 3 C9_1 C 0.3256512707 0.5856727190 1.5427427641 C3 -0.4854364000 2 C11_1 C 0.3917788226 0.5514372188 1.3583460926 C3 0.0995224000 2 C0_1 C 0.2984567654 0.5960582671 1.6922236138 C2 0.5043514000 1 C10_1 C 0.3598012881 0.5551152669 1.5092331835 C3 -0.1193350000 2 C1_1 C 0.4396810420 0.5234716266 1.2824550151 C4 -0.1639421000 3 N2_1 N 0.2802428753 0.6055437141 1.8167983467 N -0.4826460000 1 H8_1 H 0.3580321006 0.5367135174 1.5945704406 H 0.1201610000 0 H1_1 H 0.3706884730 0.5040539377 1.3202790891 H 0.0677642000 0 H2_1 H 0.6042967478 0.5198882187 1.3288872255 H 0.0677642000 0 H3_1 H 0.3816634403 0.5243969992 1.1402699029 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_778 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 12.1260071549 _cell_length_b 23.5107461371 _cell_length_c 4.1268424000 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5512005578 0.0804445139 0.0429620582 S2 -0.0456008000 3 C8_0 C 0.4460754326 0.1149422834 0.2467235336 C3 0.4517458000 2 C11_0 C 0.6393460029 0.1386097388 0.0693136897 C3 0.0995224000 2 N0_0 N 0.3524780627 0.0843632850 0.3218495441 N -0.5066723000 2 C9_0 C 0.4779427993 0.1702746766 0.3284971887 C3 -0.4854364000 2 C1_0 C 0.7537108783 0.1364785672 -0.0622447675 C4 -0.1639421000 3 C10_0 C 0.5880579434 0.1828595937 0.2238559441 C3 -0.1193350000 2 C2_0 C 0.2461619967 0.1035856353 0.3613851595 C3 0.4659746000 2 H0_0 H 0.3608466731 0.0424124692 0.3910393359 H 0.3325750000 0 C0_0 C 0.4138076774 0.2081467706 0.5142587691 C2 0.5043514000 1 H1_0 H 0.7939778072 0.1775961509 -0.0205033492 H 0.0677642000 0 H2_0 H 0.7535392707 0.1273933092 -0.3232598922 H 0.0677642000 0 H3_0 H 0.8025878558 0.1026905781 0.0531946414 H 0.0677642000 0 H8_0 H 0.6291993651 0.2230751416 0.2735614287 H 0.1201610000 0 C3_0 C 0.1673681681 0.0708248293 0.5393090848 C3 -0.3694294000 2 C7_0 C 0.2094152641 0.1551962066 0.2245906852 C3 -0.1393062000 2 N2_0 N 0.3612925949 0.2396773013 0.6707568072 N -0.4826460000 1 N1_0 N 0.1963496568 0.0183267730 0.6940727513 N 0.6580224000 2 C4_0 C 0.0582985594 0.0897640427 0.5776318270 C3 -0.0094750000 2 C6_0 C 0.1015461747 0.1730851640 0.2643335787 C3 -0.1201610000 2 H7_0 H 0.2662432608 0.1803920485 0.0790735766 H 0.1201610000 0 O0_0 O 0.2867243198 -0.0056964843 0.6207861067 O1 -0.3770620000 2 O1_0 O 0.1328366794 -0.0024074326 0.8996459698 O1 -0.3770620000 2 C5_0 C 0.0251601740 0.1406695659 0.4419427700 C3 -0.1201610000 2 H4_0 H 0.0018422533 0.0633193638 0.7167208491 H 0.1201610000 0 H6_0 H 0.0751175482 0.2127007806 0.1512854744 H 0.1201610000 0 H5_0 H -0.0591642013 0.1556405457 0.4703797016 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_779 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.5975563273 _cell_length_b 9.0138472609 _cell_length_c 39.8919447613 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.6554064203 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6097087459 0.8133679819 -0.5141669811 S2 -0.0456008000 3 C8_0 C -0.6274013437 0.6268871506 -0.5239057794 C3 0.4517458000 2 C11_0 C -0.6083741753 0.8614389466 -0.5562512278 C3 0.0995224000 2 N0_0 N -0.6323132676 0.5125741013 -0.5016264040 N -0.5066723000 2 C9_0 C -0.6340614277 0.6050905684 -0.5592032341 C3 -0.4854364000 2 C1_0 C -0.5907546029 1.0178614570 -0.5653703837 C4 -0.1639421000 3 C10_0 C -0.6231484162 0.7392601968 -0.5770738341 C3 -0.1193350000 2 C2_0 C -0.6305530971 0.5099547178 -0.4672264507 C3 0.4659746000 2 H0_0 H -0.6397702891 0.4065999580 -0.5119136678 H 0.3325750000 0 C0_0 C -0.6480152459 0.4653744186 -0.5752956622 C2 0.5043514000 1 H1_0 H -0.5100445147 1.0455044978 -0.5581165398 H 0.0677642000 0 H2_0 H -0.6312145181 1.0974269463 -0.5526118430 H 0.0677642000 0 H3_0 H -0.6160786569 1.0329545497 -0.5931732705 H 0.0677642000 0 H8_0 H -0.6269042338 0.7449161166 -0.6046046286 H 0.1201610000 0 C3_0 C -0.6380274740 0.3719373094 -0.4499421980 C3 -0.3694294000 2 C7_0 C -0.6218345926 0.6396345173 -0.4468775824 C3 -0.1393062000 2 N2_0 N -0.6591258159 0.3504354161 -0.5893085823 N -0.4826460000 1 N1_0 N -0.6434079843 0.2310920752 -0.4669272002 N 0.6580224000 2 C4_0 C -0.6402930853 0.3692018073 -0.4149023380 C3 -0.0094750000 2 C6_0 C -0.6227878849 0.6338929421 -0.4123355762 C3 -0.1201610000 2 H7_0 H -0.6150660617 0.7473426658 -0.4583711829 H 0.1201610000 0 O0_0 O -0.6422688543 0.2271547377 -0.4986654101 O1 -0.3770620000 2 O1_0 O -0.6490505071 0.1150535206 -0.4504719890 O1 -0.3770620000 2 C5_0 C -0.6332353980 0.4985899701 -0.3959978177 C3 -0.1201610000 2 H4_0 H -0.6494495981 0.2618382386 -0.4035949976 H 0.1201610000 0 H6_0 H -0.6155433784 0.7374365799 -0.3979203695 H 0.1201610000 0 H5_0 H -0.6364989403 0.4954726479 -0.3689649266 H 0.1201610000 0 N2_1 N -0.6642826302 0.8670802478 -0.6585576992 N -0.4826460000 1 C0_1 C -0.6493362460 0.9804200043 -0.6709245127 C2 0.5043514000 1 C9_1 C -0.6316060117 1.1178555511 -0.6852366469 C3 -0.4854364000 2 C8_1 C -0.6266679737 1.1362368139 -0.7197322651 C3 0.4517458000 2 C10_1 C -0.6167424233 1.2529353837 -0.6661086303 C3 -0.1193350000 2 S0_1 S -0.6056808293 1.3211212099 -0.7276797455 S2 -0.0456008000 3 N0_1 N -0.6312468305 1.0190547538 -0.7420599322 N -0.5066723000 2 C11_1 C -0.6018555228 1.3729589771 -0.6853901938 C3 0.0995224000 2 H8_1 H -0.6199713809 1.2610328066 -0.6391154861 H 0.1201610000 0 C2_1 C -0.6327297337 1.0139562814 -0.7764970083 C3 0.4659746000 2 H0_1 H -0.6293262462 0.9134909419 -0.7316915630 H 0.3325750000 0 C1_1 C -0.5871473202 1.5309102379 -0.6745201692 C4 -0.1639421000 3 C3_1 C -0.6252210926 0.8748913635 -0.7933654677 C3 -0.3694294000 2 C7_1 C -0.6425934129 1.1423747376 -0.7972663051 C3 -0.1393062000 2 H1_1 H -0.6506975571 1.6009899693 -0.6868970582 H 0.0677642000 0 H2_1 H -0.5803000380 1.5379881816 -0.6466719118 H 0.0677642000 0 H3_1 H -0.5192465007 1.5784354310 -0.6809628698 H 0.0677642000 0 N1_1 N -0.6205209322 0.7348803537 -0.7759969292 N 0.6580224000 2 C4_1 C -0.6239094061 0.8702985192 -0.8284799860 C3 -0.0094750000 2 C6_1 C -0.6421222156 1.1347504595 -0.8318360729 C3 -0.1201610000 2 H7_1 H -0.6543150484 1.2497964493 -0.7863825177 H 0.1201610000 0 O0_1 O -0.6201837617 0.7329759772 -0.7441312624 O1 -0.3770620000 2 O1_1 O -0.6173620583 0.6178173844 -0.7922916570 O1 -0.3770620000 2 C5_1 C -0.6312562135 0.9985970969 -0.8477592417 C3 -0.1201610000 2 H4_1 H -0.6180218235 0.7620061128 -0.8398431773 H 0.1201610000 0 H6_1 H -0.6529600773 1.2371697792 -0.8466282389 H 0.1201610000 0 H5_1 H -0.6307035173 0.9929741352 -0.8750005968 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_780 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.3393459657 _cell_length_b 3.9421264749 _cell_length_c 24.1273926728 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.6101849187 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4887795004 0.5144631096 -0.1623943612 S2 -0.0456008000 3 C8_0 C 0.5493921012 0.6871604288 -0.1834934451 C3 0.4517458000 2 C11_0 C 0.4566470808 0.5472726487 -0.0744992129 C3 0.0995224000 2 N0_0 N 0.5899888696 0.7549965724 -0.2520197546 N -0.5066723000 2 C9_0 C 0.5451841375 0.7591430575 -0.1237740656 C3 -0.4854364000 2 C1_0 C 0.3984336372 0.4457043480 -0.0229653882 C4 -0.1639421000 3 C10_0 C 0.4921427820 0.6769470178 -0.0625535043 C3 -0.1193350000 2 C2_0 C 0.6457723615 0.7215692225 -0.2892318815 C3 0.4659746000 2 H0_0 H 0.5788076076 0.8485538784 -0.2820462400 H 0.3325750000 0 C0_0 C 0.5855900338 0.9199071756 -0.1215101404 C2 0.5043514000 1 H1_0 H 0.3862943313 0.4993739031 0.0289640828 H 0.0677642000 0 H2_0 H 0.3921510499 0.1748770879 -0.0264840377 H 0.0677642000 0 H3_0 H 0.3709992825 0.5831461682 -0.0307552123 H 0.0677642000 0 H8_0 H 0.4803745135 0.7232013999 -0.0109774959 H 0.1201610000 0 C3_0 C 0.6809343789 0.8409410427 -0.3588250146 C3 -0.3694294000 2 C7_0 C 0.6709825938 0.5629059644 -0.2622640461 C3 -0.1393062000 2 N2_0 N 0.6178998974 1.0567186708 -0.1175492122 N -0.4826460000 1 N1_0 N 0.6602470305 1.0039555639 -0.3921921030 N 0.6580224000 2 C4_0 C 0.7381243166 0.8057675702 -0.3976392664 C3 -0.0094750000 2 C6_0 C 0.7273269371 0.5306023497 -0.3014120631 C3 -0.1201610000 2 H7_0 H 0.6457199484 0.4590534737 -0.2104170152 H 0.1201610000 0 O0_0 O 0.6087332592 1.0393141126 -0.3596770309 O1 -0.3770620000 2 O1_0 O 0.6927117844 1.1091006576 -0.4521114594 O1 -0.3770620000 2 C5_0 C 0.7614801096 0.6534233844 -0.3692737386 C3 -0.1201610000 2 H4_0 H 0.7627962358 0.9026221203 -0.4500682939 H 0.1201610000 0 H6_0 H 0.7453957638 0.4028610217 -0.2792114147 H 0.1201610000 0 H5_0 H 0.8056773348 0.6266273403 -0.3986649425 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_781 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.3351374075 _cell_length_b 16.8948432007 _cell_length_c 11.6922048530 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.9338132279 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0920607015 0.5654443859 0.5791262724 S2 -0.0456008000 3 C8_0 C -0.1458163760 0.6399247033 0.6385877552 C3 0.4517458000 2 C11_0 C -0.1510382741 0.4909943891 0.6344589962 C3 0.0995224000 2 N0_0 N -0.1347023592 0.7200899152 0.6301532742 N -0.5066723000 2 C9_0 C -0.2080369329 0.6069073560 0.6990110509 C3 -0.4854364000 2 C1_0 C -0.1359895534 0.4061591277 0.6099679213 C4 -0.1639421000 3 C10_0 C -0.2096712799 0.5224491247 0.6961317058 C3 -0.1193350000 2 C2_0 C -0.0746612362 0.7654106207 0.5838189112 C3 0.4659746000 2 H0_0 H -0.1775808872 0.7554561818 0.6677507921 H 0.3325750000 0 C0_0 C -0.2616275207 0.6545546540 0.7559789795 C2 0.5043514000 1 H1_0 H -0.0489572801 0.3912198029 0.6379558781 H 0.0677642000 0 H2_0 H -0.1798942634 0.3911489163 0.5103389311 H 0.0677642000 0 H3_0 H -0.1686022364 0.3682750824 0.6631459349 H 0.0677642000 0 H8_0 H -0.2533014527 0.4869750484 0.7389531553 H 0.1201610000 0 C3_0 C -0.0765438023 0.8500689701 0.5929859938 C3 -0.3694294000 2 C7_0 C -0.0081856810 0.7336556145 0.5269366519 C3 -0.1393062000 2 N2_0 N -0.3041167139 0.6965406900 0.8026239983 N -0.4826460000 1 N1_0 N -0.1418204802 0.8906982517 0.6460159428 N 0.6580224000 2 C4_0 C -0.0136514597 0.8977382906 0.5486062577 C3 -0.0094750000 2 C6_0 C 0.0518996009 0.7818019886 0.4822485784 C3 -0.1201610000 2 H7_0 H -0.0040927639 0.6698758070 0.5175010092 H 0.1201610000 0 O0_0 O -0.2018279982 0.8510236135 0.6861133899 O1 -0.3770620000 2 O1_0 O -0.1390417013 0.9644686089 0.6518232400 O1 -0.3770620000 2 C5_0 C 0.0498629617 0.8645450408 0.4930175031 C3 -0.1201610000 2 H4_0 H -0.0170977591 0.9612185413 0.5610648923 H 0.1201610000 0 H6_0 H 0.1017367411 0.7557306089 0.4378128564 H 0.1201610000 0 H5_0 H 0.0974552171 0.9017623224 0.4573876068 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_782 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.7069194122 _cell_length_b 10.7685171660 _cell_length_c 13.4009775387 _cell_angle_alpha 108.1806118607 _cell_angle_beta 95.2248155472 _cell_angle_gamma 82.5526015889 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3261286818 0.3992418461 0.0708445235 S2 -0.0456008000 3 C8_0 C 0.1441037739 0.3680486210 0.0922023598 C3 0.4517458000 2 C11_0 C 0.3885654065 0.2332196610 0.0170861792 C3 0.0995224000 2 N0_0 N 0.0207031570 0.4582867915 0.1304405838 N -0.5066723000 2 C9_0 C 0.1356169818 0.2318883724 0.0614588397 C3 -0.4854364000 2 C1_0 C 0.5466616617 0.1925317210 -0.0236645419 C4 -0.1639421000 3 C10_0 C 0.2746116707 0.1572142823 0.0177826135 C3 -0.1193350000 2 C2_0 C 0.0039915570 0.5930645447 0.1627571914 C3 0.4659746000 2 H0_0 H -0.0840764547 0.4218180911 0.1300695025 H 0.3325750000 0 C0_0 C 0.0031741448 0.1773485670 0.0747644256 C2 0.5043514000 1 H1_0 H 0.6383406172 0.2114990700 0.0394745129 H 0.0677642000 0 H2_0 H 0.5672922712 0.2442187115 -0.0793349915 H 0.0677642000 0 H3_0 H 0.5582198631 0.0866074510 -0.0651235335 H 0.0677642000 0 H8_0 H 0.2847142099 0.0505968594 -0.0142464442 H 0.1201610000 0 C3_0 C -0.1453627257 0.6642978585 0.1889086655 C3 -0.3694294000 2 C7_0 C 0.1290674650 0.6685237988 0.1727148353 C3 -0.1393062000 2 N2_0 N -0.1065168393 0.1340565274 0.0890126533 N -0.4826460000 1 N1_0 N -0.2823065467 0.6002909947 0.1831282236 N 0.6580224000 2 C4_0 C -0.1642607330 0.8023923417 0.2200858854 C3 -0.0094750000 2 C6_0 C 0.1074139468 0.8045050532 0.2039852745 C3 -0.1201610000 2 H7_0 H 0.2459408148 0.6200079426 0.1578370922 H 0.1201610000 0 O0_0 O -0.2733574476 0.4759875162 0.1500608649 O1 -0.3770620000 2 O1_0 O -0.4078169643 0.6680245209 0.2093701068 O1 -0.3770620000 2 C5_0 C -0.0399360797 0.8728790867 0.2272364030 C3 -0.1201610000 2 H4_0 H -0.2806390854 0.8507008541 0.2371071428 H 0.1201610000 0 H6_0 H 0.2066306346 0.8593484043 0.2110960342 H 0.1201610000 0 H5_0 H -0.0543642653 0.9797690219 0.2498497591 H 0.1201610000 0 C2_1 C 0.3729672139 0.3986420201 0.3425319377 C3 0.4659746000 2 N0_1 N 0.2477413912 0.4908885714 0.3710797559 N -0.5066723000 2 C3_1 C 0.3514913626 0.2616011050 0.3108370784 C3 -0.3694294000 2 C7_1 C 0.5256733023 0.4299777827 0.3434247246 C3 -0.1393062000 2 C8_1 C 0.2341390651 0.6243433498 0.4157119826 C3 0.4517458000 2 H0_1 H 0.1469658005 0.4462089212 0.3641133573 H 0.3325750000 0 N1_1 N 0.2059013121 0.2161375508 0.3152643153 N 0.6580224000 2 C4_1 C 0.4761468239 0.1646672994 0.2762529177 C3 -0.0094750000 2 C6_1 C 0.6469036508 0.3329002201 0.3098925098 C3 -0.1201610000 2 H7_1 H 0.5514248238 0.5316512975 0.3694885224 H 0.1201610000 0 S0_1 S 0.3764059253 0.7286953869 0.4346553116 S2 -0.0456008000 3 C9_1 C 0.0931300573 0.6969438329 0.4516735733 C3 -0.4854364000 2 O0_1 O 0.0832308440 0.2954056304 0.3257772173 O1 -0.3770620000 2 O1_1 O 0.2026598537 0.0983256939 0.3098503637 O1 -0.3770620000 2 C5_1 C 0.6224809835 0.1993406070 0.2737963695 C3 -0.1201610000 2 H4_1 H 0.4520929094 0.0625005939 0.2510407307 H 0.1201610000 0 H6_1 H 0.7625332276 0.3618494248 0.3115573105 H 0.1201610000 0 C11_1 C 0.2508632432 0.8675069683 0.4922596576 C3 0.0995224000 2 C0_1 C -0.0472126531 0.6404654218 0.4384347688 C2 0.5043514000 1 C10_1 C 0.1060327843 0.8340200244 0.4966359629 C3 -0.1193350000 2 H5_1 H 0.7181265076 0.1251232511 0.2436104380 H 0.1201610000 0 C1_1 C 0.3032746548 1.0013470368 0.5262541444 C4 -0.1639421000 3 N2_1 N -0.1653542958 0.5947626495 0.4238196976 N -0.4826460000 1 H8_1 H 0.0101863068 0.9042784907 0.5323937495 H 0.1201610000 0 H1_1 H 0.4142382224 1.0058218105 0.5726183789 H 0.0677642000 0 H2_1 H 0.3157400660 1.0356868451 0.4582487590 H 0.0677642000 0 H3_1 H 0.2165009962 1.0711044297 0.5752335235 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_783 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.0986480262 _cell_length_b 3.8963949128 _cell_length_c 41.0698672648 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6356173609 0.1801928184 0.8723222698 S2 -0.0456008000 3 C8_0 C -0.7411048746 0.3186186571 0.8625769830 C3 0.4517458000 2 C11_0 C -0.6454075350 0.3135124919 0.9125335626 C3 0.0995224000 2 N0_0 N -0.7844589105 0.2781899891 0.8334811951 N -0.5066723000 2 C9_0 C -0.7813804604 0.4718609663 0.8897492453 C3 -0.4854364000 2 C1_0 C -0.5721906276 0.2566282557 0.9362763128 C4 -0.1639421000 3 C10_0 C -0.7258125520 0.4652906711 0.9178447196 C3 -0.1193350000 2 C2_0 C -0.7585143917 0.1329981286 0.8046668071 C3 0.4659746000 2 H0_0 H -0.8506608233 0.3490965160 0.8328487244 H 0.3325750000 0 C0_0 C -0.8671200080 0.6136540411 0.8889322913 C2 0.5043514000 1 H1_0 H -0.5937975765 0.3419937623 0.9604786515 H 0.0677642000 0 H2_0 H -0.5121060144 0.3977775299 0.9291894736 H 0.0677642000 0 H3_0 H -0.5539110905 -0.0156339215 0.9378046801 H 0.0677642000 0 H8_0 H -0.7453816225 0.5728771182 0.9411805068 H 0.1201610000 0 C3_0 C -0.8220201667 0.0777274741 0.7791736050 C3 -0.3694294000 2 C7_0 C -0.6704065861 0.0317383407 0.7982685422 C3 -0.1393062000 2 N2_0 N -0.9381956843 0.7342000444 0.8879475460 N -0.4826460000 1 N1_0 N -0.9127768507 0.1820755607 0.7817658657 N 0.6580224000 2 C4_0 C -0.7967897552 -0.0794434414 0.7497945860 C3 -0.0094750000 2 C6_0 C -0.6470386111 -0.1219260800 0.7691489644 C3 -0.1201610000 2 H7_0 H -0.6182610248 0.0825122797 0.8158819811 H 0.1201610000 0 O0_0 O -0.9384763484 0.3433891820 0.8068846477 O1 -0.3770620000 2 O1_0 O -0.9648879911 0.1158911340 0.7589974243 O1 -0.3770620000 2 C5_0 C -0.7103893752 -0.1810521175 0.7446861363 C3 -0.1201610000 2 H4_0 H -0.8470314600 -0.1173300111 0.7311843425 H 0.1201610000 0 H6_0 H -0.5781168786 -0.1943566078 0.7653880763 H 0.1201610000 0 H5_0 H -0.6923285522 -0.3012230962 0.7217241415 H 0.1201610000 0 H2_1 H -0.8265096969 0.0986321975 0.9733160484 H 0.0677642000 0 C1_1 C -0.8059512683 0.1945760588 0.9972921450 C4 -0.1639421000 3 C11_1 C -0.8800115371 0.1502140077 1.0208914951 C3 0.0995224000 2 H1_1 H -0.7463087844 0.0562083077 1.0052681892 H 0.0677642000 0 H3_1 H -0.7875324748 0.4660779999 0.9948673332 H 0.0677642000 0 S0_1 S -0.8698796897 0.2924011508 1.0608308354 S2 -0.0456008000 3 C10_1 C -0.9614416487 0.0068390376 1.0156486733 C3 -0.1193350000 2 C8_1 C -0.9764326700 0.1684875660 1.0706029954 C3 0.4517458000 2 C9_1 C -1.0174312810 0.0138054836 1.0436376807 C3 -0.4854364000 2 H8_1 H -0.9813136968 -0.1046622499 0.9924936400 H 0.1201610000 0 N0_1 N -1.0198779575 0.2183373593 1.0995393596 N -0.5066723000 2 C0_1 C -1.1045389183 -0.1137975583 1.0446727778 C2 0.5043514000 1 C2_1 C -0.9935757848 0.3662666815 1.1282031764 C3 0.4659746000 2 H0_1 H -1.0862506179 0.1495310394 1.1003006005 H 0.3325750000 0 N2_1 N -1.1770772496 -0.2198832713 1.0460845080 N -0.4826460000 1 C3_1 C -1.0568619582 0.4234235260 1.1537325372 C3 -0.3694294000 2 C7_1 C -0.9054089401 0.4681445929 1.1344332233 C3 -0.1393062000 2 N1_1 N -1.1477741671 0.3197678462 1.1512763614 N 0.6580224000 2 C4_1 C -1.0313206276 0.5814289983 1.1830323234 C3 -0.0094750000 2 C6_1 C -0.8817122428 0.6224393384 1.1634829422 C3 -0.1201610000 2 H7_1 H -0.8534881502 0.4181043163 1.1167165082 H 0.1201610000 0 O0_1 O -1.1738478710 0.1577968705 1.1262285349 O1 -0.3770620000 2 O1_1 O -1.1996707588 0.3874847154 1.1740850732 O1 -0.3770620000 2 C5_1 C -0.9448020826 0.6823533927 1.1880121347 C3 -0.1201610000 2 H4_1 H -1.0814019345 0.6202808751 1.2016834527 H 0.1201610000 0 H6_1 H -0.8127506612 0.6949068728 1.1671287864 H 0.1201610000 0 H5_1 H -0.9264642736 0.8029143877 1.2109269705 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_784 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1267051403 _cell_length_b 9.0635957548 _cell_length_c 23.2413349087 _cell_angle_alpha 90.0000000000 _cell_angle_beta 127.0382684568 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0960613004 0.1929678621 0.2163003510 S2 -0.0456008000 3 C8_0 C 0.1076871328 0.3770072907 0.2014674665 C3 0.4517458000 2 C11_0 C 0.0522162125 0.1400439233 0.1315001918 C3 0.0995224000 2 N0_0 N 0.1323587878 0.4936742852 0.2463548223 N -0.5066723000 2 C9_0 C 0.0790029803 0.3946886606 0.1326400917 C3 -0.4854364000 2 C1_0 C 0.0267228251 -0.0176212924 0.1091276182 C4 -0.1639421000 3 C10_0 C 0.0470990736 0.2592627231 0.0935846254 C3 -0.1193350000 2 C2_0 C 0.1634156287 0.4974031800 0.3147021121 C3 0.4659746000 2 H0_0 H 0.1200579438 0.5987012715 0.2254562351 H 0.3325750000 0 C0_0 C 0.0774936297 0.5323026673 0.1040068226 C2 0.5043514000 1 H1_0 H 0.1058211679 -0.0874239178 0.1415703121 H 0.0677642000 0 H2_0 H -0.0070619499 -0.0273956596 0.0526935332 H 0.0677642000 0 H3_0 H -0.0391999619 -0.0638469817 0.1147339196 H 0.0677642000 0 H8_0 H 0.0201826830 0.2534723792 0.0387624756 H 0.1201610000 0 C3_0 C 0.1676304513 0.6339747498 0.3474042182 C3 -0.3694294000 2 C7_0 C 0.1947478726 0.3690287913 0.3570901133 C3 -0.1393062000 2 N2_0 N 0.0746430348 0.6464929200 0.0794056071 N -0.4826460000 1 N1_0 N 0.1486796313 0.7745756574 0.3135919320 N 0.6580224000 2 C4_0 C 0.1924031461 0.6356018249 0.4157210508 C3 -0.0094750000 2 C6_0 C 0.2222747580 0.3739726260 0.4250646009 C3 -0.1201610000 2 H7_0 H 0.2026039678 0.2639694766 0.3377894651 H 0.1201610000 0 O0_0 O 0.1212584328 0.7784828817 0.2507190040 O1 -0.3770620000 2 O1_0 O 0.1603907625 0.8898828502 0.3465067990 O1 -0.3770620000 2 C5_0 C 0.2181056654 0.5070065281 0.4544374428 C3 -0.1201610000 2 H4_0 H 0.1903820650 0.7417630319 0.4366496544 H 0.1201610000 0 H6_0 H 0.2485569407 0.2716981896 0.4556392175 H 0.1201610000 0 H5_0 H 0.2358051483 0.5096564860 0.5070066533 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_785 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 40.7502705718 _cell_length_b 3.8438346656 _cell_length_c 15.0962895370 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.2715893040 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8388029191 0.9287710190 -0.7956393225 S2 -0.0456008000 3 C8_0 C -0.8489108282 1.0485760397 -0.9017159244 C3 0.4517458000 2 C11_0 C -0.7981689616 1.0589577659 -0.8112235448 C3 0.0995224000 2 N0_0 N -0.8786957710 1.0129991248 -0.9405529780 N -0.5066723000 2 C9_0 C -0.8214714338 1.1913442669 -0.9469886933 C3 -0.4854364000 2 C1_0 C -0.7742525136 1.0245088809 -0.7389137990 C4 -0.1639421000 3 C10_0 C -0.7929437318 1.1916176082 -0.8945242050 C3 -0.1193350000 2 C2_0 C -0.9080311931 0.8770020581 -0.9103426399 C3 0.4659746000 2 H0_0 H -0.8800862628 1.0955185009 -1.0058053153 H 0.3325750000 0 C0_0 C -0.8225812377 1.3278447734 -1.0333408403 C2 0.5043514000 1 H1_0 H -0.7698468067 0.7514842283 -0.7215228273 H 0.0677642000 0 H2_0 H -0.7834374305 1.1567841979 -0.6785733879 H 0.0677642000 0 H3_0 H -0.7507754452 1.1420439401 -0.7603109539 H 0.0677642000 0 H8_0 H -0.7692993005 1.2876511514 -0.9189899205 H 0.1201610000 0 C3_0 C -0.9351872004 0.8571243887 -0.9685060191 C3 -0.3694294000 2 C7_0 C -0.9134548724 0.7506562569 -0.8232340014 C3 -0.1393062000 2 N2_0 N -0.8236777133 1.4481393810 -1.1045412960 N -0.4826460000 1 N1_0 N -0.9334672742 0.9785388817 -1.0584309485 N 0.6580224000 2 C4_0 C -0.9654608405 0.7192973961 -0.9386196611 C3 -0.0094750000 2 C6_0 C -0.9433975168 0.6111204168 -0.7957041636 C3 -0.1201610000 2 H7_0 H -0.8941471215 0.7652660040 -0.7752276227 H 0.1201610000 0 O0_0 O -0.9576191626 0.9376462162 -1.1062541206 O1 -0.3770620000 2 O1_0 O -0.9075743747 1.1279716097 -1.0875720632 O1 -0.3770620000 2 C5_0 C -0.9697719136 0.5948018806 -0.8533500170 C3 -0.1201610000 2 H4_0 H -0.9853583988 0.7183803678 -0.9848646426 H 0.1201610000 0 H6_0 H -0.9462165440 0.5168605408 -0.7278582873 H 0.1201610000 0 H5_0 H -0.9933891724 0.4869266073 -0.8319785545 H 0.1201610000 0 H4_1 H -0.7331698946 0.6461892877 -0.8900564654 H 0.1201610000 0 C4_1 C -0.7147372248 0.7424202621 -0.9374527959 C3 -0.0094750000 2 C3_1 C -0.6832538037 0.8070335327 -0.9059416210 C3 -0.3694294000 2 C5_1 C -0.7218139263 0.8056371201 -1.0248034442 C3 -0.1201610000 2 N1_1 N -0.6781277061 0.7263678837 -0.8145374868 N 0.6580224000 2 C2_1 C -0.6577667430 0.9422920387 -0.9635044450 C3 0.4659746000 2 C6_1 C -0.6970377238 0.9379380272 -1.0821313070 C3 -0.1201610000 2 H5_1 H -0.7463989082 0.7573915824 -1.0484667118 H 0.1201610000 0 O0_1 O -0.6994912563 0.5564480928 -0.7721121172 O1 -0.3770620000 2 O1_1 O -0.6521561848 0.8291469666 -0.7789661927 O1 -0.3770620000 2 N0_1 N -0.6271662844 1.0088704331 -0.9319034693 N -0.5066723000 2 C7_1 C -0.6658463202 1.0044176025 -1.0524429194 C3 -0.1393062000 2 H6_1 H -0.7022150479 0.9963647945 -1.1508254190 H 0.1201610000 0 C8_1 C -0.5979156904 1.0679559118 -0.9771335493 C3 0.4517458000 2 H0_1 H -0.6265413372 0.9837856284 -0.8637461546 H 0.3325750000 0 H7_1 H -0.6477303042 1.1172598810 -1.0984908858 H 0.1201610000 0 S0_1 S -0.5883472125 0.9461696640 -1.0851349824 S2 -0.0456008000 3 C9_1 C -0.5703125059 1.2068933759 -0.9368503338 C3 -0.4854364000 2 C11_1 C -0.5476260915 1.0741138805 -1.0769222459 C3 0.0995224000 2 C0_1 C -0.5712900899 1.3384231412 -0.8497845679 C2 0.5043514000 1 C10_1 C -0.5419343529 1.2063622943 -0.9946387562 C3 -0.1193350000 2 C1_1 C -0.5241055377 1.0434484797 -1.1540091040 C4 -0.1639421000 3 N2_1 N -0.5724629686 1.4530880829 -0.7778492855 N -0.4826460000 1 H8_1 H -0.5181958366 1.3048515706 -0.9753213793 H 0.1201610000 0 H1_1 H -0.5003998476 1.1568576177 -1.1368988936 H 0.0677642000 0 H2_1 H -0.5334430317 1.1801151592 -1.2119436643 H 0.0677642000 0 H3_1 H -0.5200501805 0.7713571799 -1.1736152480 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_786 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6585471943 _cell_length_b 14.5460002596 _cell_length_c 21.6896233569 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.3048775463 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6982792153 0.9215628950 -0.6326664880 S2 -0.0456008000 3 C8_0 C -0.5815292412 0.8219408585 -0.6119652621 C3 0.4517458000 2 C11_0 C -0.7141763487 0.9499272110 -0.5558769086 C3 0.0995224000 2 N0_0 N -0.5227953766 0.7592119033 -0.6514309688 N -0.5066723000 2 C9_0 C -0.5580909241 0.8112558446 -0.5470527575 C3 -0.4854364000 2 C1_0 C -0.8073600028 1.0355396904 -0.5416398248 C4 -0.1639421000 3 C10_0 C -0.6344849238 0.8845028386 -0.5161082774 C3 -0.1193350000 2 C2_0 C -0.4913719316 0.7668847963 -0.7117894464 C3 0.4659746000 2 H0_0 H -0.4781615590 0.6967316482 -0.6322855751 H 0.3325750000 0 C0_0 C -0.4602990297 0.7387117258 -0.5159923492 C2 0.5043514000 1 H1_0 H -0.9503969255 1.0294444518 -0.5562588594 H 0.0677642000 0 H2_0 H -0.7624034954 1.0958123324 -0.5656561957 H 0.0677642000 0 H3_0 H -0.7838145990 1.0497906702 -0.4914820147 H 0.0677642000 0 H8_0 H -0.6264524272 0.8883689069 -0.4656850660 H 0.1201610000 0 C3_0 C -0.4094156779 0.6929759016 -0.7407105646 C3 -0.3694294000 2 C7_0 C -0.5350888677 0.8459877496 -0.7485198248 C3 -0.1393062000 2 N2_0 N -0.3762904924 0.6796317544 -0.4895977064 N -0.4826460000 1 N1_0 N -0.3584516598 0.6083594933 -0.7090547758 N 0.6580224000 2 C4_0 C -0.3736255893 0.7008397765 -0.8022738725 C3 -0.0094750000 2 C6_0 C -0.4978327056 0.8524859705 -0.8089438445 C3 -0.1201610000 2 H7_0 H -0.5987110936 0.9043260804 -0.7297646535 H 0.1201610000 0 O0_0 O -0.3902582020 0.5968028655 -0.6538072125 O1 -0.3770620000 2 O1_0 O -0.2841482865 0.5476831960 -0.7364250608 O1 -0.3770620000 2 C5_0 C -0.4157152697 0.7799198059 -0.8364359577 C3 -0.1201610000 2 H4_0 H -0.3110648998 0.6424121034 -0.8214878065 H 0.1201610000 0 H6_0 H -0.5339936035 0.9154995656 -0.8349174044 H 0.1201610000 0 H5_0 H -0.3852654081 0.7864183989 -0.8837473641 H 0.1201610000 0 H0_1 H -0.9912817308 0.7578554602 -0.6915345310 H 0.3325750000 0 N0_1 N -0.9484203630 0.6908575709 -0.6831260132 N -0.5066723000 2 C2_1 C -0.9030914171 0.6507932641 -0.7357626381 C3 0.4659746000 2 C8_1 C -0.9257224637 0.6611123997 -0.6223396284 C3 0.4517458000 2 C3_1 C -0.9037841286 0.7030699920 -0.7919343615 C3 -0.3694294000 2 C7_1 C -0.8562280769 0.5570629695 -0.7379413517 C3 -0.1393062000 2 S0_1 S -0.8024362718 0.5680112322 -0.5915109486 S2 -0.0456008000 3 C9_1 C -0.9900111114 0.7099139173 -0.5745424382 C3 -0.4854364000 2 N1_1 N -0.9621760140 0.7969733142 -0.7976880727 N 0.6580224000 2 C4_1 C -0.8460010327 0.6635315565 -0.8445876795 C3 -0.0094750000 2 C6_1 C -0.8029651049 0.5192680459 -0.7906661507 C3 -0.1201610000 2 H7_1 H -0.8705624587 0.5122155015 -0.6988294685 H 0.1201610000 0 C11_1 C -0.8338775074 0.5941677154 -0.5155118601 C3 0.0995224000 2 C0_1 C -1.0873472321 0.7916291911 -0.5864111581 C2 0.5043514000 1 C10_1 C -0.9373136442 0.6706604778 -0.5143406969 C3 -0.1193350000 2 O0_1 O -1.0139389335 0.8356536175 -0.7511656613 O1 -0.3770620000 2 O1_1 O -0.9621638674 0.8382956101 -0.8479698258 O1 -0.3770620000 2 C5_1 C -0.7928436951 0.5728403122 -0.8438720794 C3 -0.1201610000 2 H4_1 H -0.8450658898 0.7069742231 -0.8853461201 H 0.1201610000 0 H6_1 H -0.7721893820 0.4463266217 -0.7911628877 H 0.1201610000 0 C1_1 C -0.7500962818 0.5364523664 -0.4626307373 C4 -0.1639421000 3 N2_1 N -1.1664717296 0.8599387730 -0.5979696968 N -0.4826460000 1 H8_1 H -0.9787537947 0.6973301292 -0.4718958063 H 0.1201610000 0 H5_1 H -0.7485741756 0.5412607879 -0.8843814835 H 0.1201610000 0 H1_1 H -0.6068843830 0.5490224942 -0.4534211671 H 0.0677642000 0 H2_1 H -0.7684211096 0.4627156554 -0.4720335144 H 0.0677642000 0 H3_1 H -0.8067042206 0.5534555068 -0.4204079911 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_787 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.4745621218 _cell_length_b 41.4748344012 _cell_length_c 8.8826044066 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.4629240946 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7738944008 0.4492339381 -0.0144779015 S2 -0.0456008000 3 C8_0 C -0.5197325161 0.4465537809 0.1455481967 C3 0.4517458000 2 C11_0 C -0.7680776400 0.4120984417 -0.1025316468 C3 0.0995224000 2 N0_0 N -0.4134593418 0.4686002657 0.2743645301 N -0.5066723000 2 C9_0 C -0.4348864989 0.4174307022 0.1292993892 C3 -0.4854364000 2 C1_0 C -0.9515166150 0.3996495480 -0.2599585045 C4 -0.1639421000 3 C10_0 C -0.5788104674 0.3981413951 -0.0115750283 C3 -0.1193350000 2 C2_0 C -0.4524212996 0.5003671212 0.2902116494 C3 0.4659746000 2 H0_0 H -0.2766797458 0.4611415639 0.3793699428 H 0.3325750000 0 C0_0 C -0.2275195965 0.4087546560 0.2340657679 C2 0.5043514000 1 H1_0 H -0.9750319363 0.4123323386 -0.3768178258 H 0.0677642000 0 H2_0 H -1.0929828799 0.4019724567 -0.2521204711 H 0.0677642000 0 H3_0 H -0.9287329283 0.3740022178 -0.2758244521 H 0.0677642000 0 H8_0 H -0.5383999234 0.3751532507 -0.0458630801 H 0.1201610000 0 C3_0 C -0.3211315026 0.5178749671 0.4455178377 C3 -0.3694294000 2 C7_0 C -0.6187592554 0.5175627817 0.1578374754 C3 -0.1393062000 2 N2_0 N -0.0550736469 0.4011214285 0.3188041026 N -0.4826460000 1 N1_0 N -0.1492676690 0.5032729723 0.5913976850 N 0.6580224000 2 C4_0 C -0.3539830968 0.5508045069 0.4607295230 C3 -0.0094750000 2 C6_0 C -0.6488248262 0.5499058905 0.1762633548 C3 -0.1201610000 2 H7_0 H -0.7232161774 0.5057569782 0.0364758212 H 0.1201610000 0 O0_0 O -0.0994333956 0.4745131042 0.5784045111 O1 -0.3770620000 2 O1_0 O -0.0516828602 0.5189235891 0.7278689163 O1 -0.3770620000 2 C5_0 C -0.5153278946 0.5669660654 0.3270304490 C3 -0.1201610000 2 H4_0 H -0.2448512383 0.5631864327 0.5784145081 H 0.1201610000 0 H6_0 H -0.7771553266 0.5622212349 0.0691286761 H 0.1201610000 0 H5_0 H -0.5359087628 0.5927445343 0.3361077292 H 0.1201610000 0 H8_1 H -0.8050368878 0.3829702144 0.2110269734 H 0.1201610000 0 C10_1 C -0.7754245067 0.3578965982 0.1951384469 C3 -0.1193350000 2 C9_1 C -0.9270163898 0.3372186937 0.0679693099 C3 -0.4854364000 2 C11_1 C -0.5936245419 0.3426190794 0.2992745371 C3 0.0995224000 2 C0_1 C -1.1321300872 0.3461060865 -0.0446060351 C2 0.5043514000 1 C8_1 C -0.8550681133 0.3056250010 0.0757070141 C3 0.4517458000 2 S0_1 S -0.6049219994 0.3023455663 0.2414132059 S2 -0.0456008000 3 C1_1 C -0.4047023687 0.3559481925 0.4483834224 C4 -0.1639421000 3 N2_1 N -1.3049481687 0.3528063651 -0.1366141948 N -0.4826460000 1 N0_1 N -0.9704685101 0.2819537406 -0.0382948967 N -0.5066723000 2 H1_1 H -0.2653775935 0.3499081635 0.4423633260 H 0.0677642000 0 H2_1 H -0.3843236788 0.3470240909 0.5723665003 H 0.0677642000 0 H3_1 H -0.4169332783 0.3823102919 0.4479004842 H 0.0677642000 0 C2_1 C -0.9477801417 0.2490926330 -0.0324462195 C3 0.4659746000 2 H0_1 H -1.1023828075 0.2890392715 -0.1495474807 H 0.3325750000 0 C3_1 C -1.0875125564 0.2298765045 -0.1773957514 C3 -0.3694294000 2 C7_1 C -0.7923044863 0.2325417413 0.1118909421 C3 -0.1393062000 2 N1_1 N -1.2474560736 0.2437506823 -0.3345049601 N 0.6580224000 2 C4_1 C -1.0699012650 0.1961020734 -0.1718731997 C3 -0.0094750000 2 C6_1 C -0.7762446894 0.1992753399 0.1133059985 C3 -0.1201610000 2 H7_1 H -0.6834552788 0.2458140173 0.2262798148 H 0.1201610000 0 O0_1 O -1.2804432634 0.2738672911 -0.3414747333 O1 -0.3770620000 2 O1_1 O -1.3504055133 0.2259999188 -0.4615815682 O1 -0.3770620000 2 C5_1 C -0.9158918666 0.1806971059 -0.0285632670 C3 -0.1201610000 2 H4_1 H -1.1810328050 0.1826625511 -0.2843441492 H 0.1201610000 0 H6_1 H -0.6519336571 0.1876244467 0.2266929746 H 0.1201610000 0 H5_1 H -0.9030093364 0.1545236015 -0.0281239696 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_788 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.0822644171 _cell_length_b 3.8774260781 _cell_length_c 15.0919380824 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.9775832020 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5934616694 -0.0604016297 -0.0965330446 S2 -0.0456008000 3 C8_0 C -0.6034869095 0.0657326945 -0.1970342235 C3 0.4517458000 2 C11_0 C -0.5535136435 0.0791140202 -0.1306400877 C3 0.0995224000 2 N0_0 N -0.6325697047 0.0193687799 -0.2228230301 N -0.5066723000 2 C9_0 C -0.5765902362 0.2184561090 -0.2543482546 C3 -0.4854364000 2 C1_0 C -0.5299960449 0.0367620841 -0.0699311609 C4 -0.1639421000 3 C10_0 C -0.5485146709 0.2227795041 -0.2152105231 C3 -0.1193350000 2 C2_0 C -0.6613137121 -0.1238965356 -0.1789694986 C3 0.4659746000 2 H0_0 H -0.6334752366 0.0887448100 -0.2886641423 H 0.3325750000 0 C0_0 C -0.5778087456 0.3525118691 -0.3402305351 C2 0.5043514000 1 H1_0 H -0.5266585430 -0.2357898158 -0.0542668171 H 0.0677642000 0 H2_0 H -0.5385428965 0.1704084946 -0.0051197219 H 0.0677642000 0 H3_0 H -0.5062897283 0.1427375876 -0.1029497507 H 0.0677642000 0 H8_0 H -0.5255611814 0.3351798073 -0.2493602256 H 0.1201610000 0 C3_0 C -0.6871310839 -0.1762195965 -0.2265268206 C3 -0.3694294000 2 C7_0 C -0.6673398119 -0.2258074378 -0.0871340510 C3 -0.1393062000 2 N2_0 N -0.5792456064 0.4665543452 -0.4112181405 N -0.4826460000 1 N1_0 N -0.6849148684 -0.0712143117 -0.3187245023 N 0.6580224000 2 C4_0 C -0.7164995201 -0.3302916861 -0.1831217855 C3 -0.0094750000 2 C6_0 C -0.6964834120 -0.3761849147 -0.0457242561 C3 -0.1201610000 2 H7_0 H -0.6493809942 -0.1790404574 -0.0461123108 H 0.1201610000 0 O0_0 O -0.6598052435 0.0875203874 -0.3600257640 O1 -0.3770620000 2 O1_0 O -0.7079876856 -0.1345268792 -0.3565271164 O1 -0.3770620000 2 C5_0 C -0.7212786708 -0.4316434029 -0.0937201879 C3 -0.1201610000 2 H4_0 H -0.7353738996 -0.3656966171 -0.2216762203 H 0.1201610000 0 H6_0 H -0.6999833649 -0.4492220255 0.0253365037 H 0.1201610000 0 H5_0 H -0.7442472302 -0.5490241276 -0.0614312906 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_789 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9931180972 _cell_length_b 20.2337921580 _cell_length_c 29.3046072253 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5821838205 0.4420938730 0.9496660763 S2 -0.0456008000 3 C8_0 C 0.4488933148 0.4798984464 0.9000540982 C3 0.4517458000 2 C11_0 C 0.4228043465 0.3657458094 0.9332626684 C3 0.0995224000 2 N0_0 N 0.5044087804 0.5437378578 0.8864889329 N -0.5066723000 2 C9_0 C 0.2761159005 0.4345210340 0.8724472905 C3 -0.4854364000 2 C1_0 C 0.4680636962 0.3068027080 0.9630014902 C4 -0.1639421000 3 C10_0 C 0.2661584521 0.3698651270 0.8918205943 C3 -0.1193350000 2 C2_0 C 0.6704773335 0.5952933772 0.9065883323 C3 0.4659746000 2 H0_0 H 0.4252803592 0.5561126064 0.8538298210 H 0.3325750000 0 C0_0 C 0.1237189895 0.4533703948 0.8311862111 C2 0.5043514000 1 H1_0 H 0.3718729609 0.3159544082 0.9974936566 H 0.0677642000 0 H2_0 H 0.7335622669 0.2934335193 0.9663708107 H 0.0677642000 0 H3_0 H 0.3338800481 0.2644432167 0.9484541061 H 0.0677642000 0 H8_0 H 0.1402479619 0.3283248646 0.8756027530 H 0.1201610000 0 C3_0 C 0.7216493231 0.6555677043 0.8817147042 C3 -0.3694294000 2 C7_0 C 0.7995018834 0.5927501888 0.9514519333 C3 -0.1393062000 2 N2_0 N -0.0070273791 0.4714077497 0.7976096276 N -0.4826460000 1 N1_0 N 0.6077908063 0.6645624531 0.8356665411 N 0.6580224000 2 C4_0 C 0.8862516368 0.7094134115 0.9020805704 C3 -0.0094750000 2 C6_0 C 0.9659464232 0.6460195626 0.9705484429 C3 -0.1201610000 2 H7_0 H 0.7645562885 0.5486513928 0.9721091797 H 0.1201610000 0 O0_0 O 0.4326399664 0.6201035177 0.8168266142 O1 -0.3770620000 2 O1_0 O 0.6825948705 0.7164136284 0.8149566885 O1 -0.3770620000 2 C5_0 C 1.0073522750 0.7052138441 0.9461284550 C3 -0.1201610000 2 H4_0 H 0.9146994835 0.7543139375 0.8820779598 H 0.1201610000 0 H6_0 H 1.0660621078 0.6414065469 1.0049860647 H 0.1201610000 0 H5_0 H 1.1334727188 0.7474332164 0.9614297785 H 0.1201610000 0 O0_1 O 0.3720930235 0.5287490797 1.0610089037 O1 -0.3770620000 2 N1_1 N 0.5146889442 0.5779498820 1.0794330265 N 0.6580224000 2 O1_1 O 0.5105357889 0.6335537545 1.0609541305 O1 -0.3770620000 2 C3_1 C 0.6774464786 0.5703868285 1.1226657327 C3 -0.3694294000 2 C2_1 C 0.6536180394 0.5110201626 1.1492577497 C3 0.4659746000 2 C4_1 C 0.8512427636 0.6257724169 1.1393341060 C3 -0.0094750000 2 N0_1 N 0.4883350538 0.4571012279 1.1321352931 N -0.5066723000 2 C7_1 C 0.8028229965 0.5121993958 1.1928876753 C3 -0.1393062000 2 C5_1 C 1.0009160395 0.6244554393 1.1817739579 C3 -0.1201610000 2 H4_1 H 0.8661371657 0.6691764657 1.1175652704 H 0.1201610000 0 C8_1 C 0.4246332641 0.3957033105 1.1497548344 C3 0.4517458000 2 H0_1 H 0.4036439905 0.4658740208 1.0991923313 H 0.3325750000 0 C6_1 C 0.9723566829 0.5672858854 1.2086471869 C3 -0.1201610000 2 H7_1 H 0.7830582357 0.4697926550 1.2154711867 H 0.1201610000 0 H5_1 H 1.1383483322 0.6674426024 1.1938329740 H 0.1201610000 0 S0_1 S 0.5367623320 0.3649576768 1.2026352876 S2 -0.0456008000 3 C9_1 C 0.2521562291 0.3472203065 1.1247097777 C3 -0.4854364000 2 H6_1 H 1.0860398469 0.5650710170 1.2423818193 H 0.1201610000 0 C11_1 C 0.3696841858 0.2873019002 1.1910680414 C3 0.0995224000 2 C0_1 C 0.1067220454 0.3610708388 1.0819936510 C2 0.5043514000 1 C10_1 C 0.2276796997 0.2858857455 1.1485780936 C3 -0.1193350000 2 C1_1 C 0.3890401895 0.2332820375 1.2256247978 C4 -0.1639421000 3 N2_1 N -0.0200895505 0.3746704879 1.0471517017 N -0.4826460000 1 H8_1 H 0.1033015209 0.2424982652 1.1346795487 H 0.1201610000 0 H1_1 H 0.2656226742 0.2473218091 1.2577375209 H 0.0677642000 0 H2_1 H 0.6495600355 0.2207006798 1.2340003846 H 0.0677642000 0 H3_1 H 0.2670069457 0.1886986919 1.2121860893 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_790 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2012518027 _cell_length_b 7.9742631827 _cell_length_c 20.9189085966 _cell_angle_alpha 84.3579354820 _cell_angle_beta 87.3716933954 _cell_angle_gamma 61.4765068394 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2427788887 0.8697137543 0.7022626441 S2 -0.0456008000 3 C8_0 C 0.4108525997 0.6789302194 0.7487741475 C3 0.4517458000 2 C11_0 C 0.3861394562 0.8236808373 0.6349637679 C3 0.0995224000 2 N0_0 N 0.3977745640 0.6193158190 0.8115553041 N -0.5066723000 2 C9_0 C 0.5721031977 0.5820333481 0.7123265058 C3 -0.4854364000 2 C1_0 C 0.3172471435 0.9450832655 0.5731775881 C4 -0.1639421000 3 C10_0 C 0.5553373749 0.6674374137 0.6480787918 C3 -0.1193350000 2 C2_0 C 0.2621956536 0.6943907216 0.8569784506 C3 0.4659746000 2 H0_0 H 0.5113872119 0.4954547218 0.8304475164 H 0.3325750000 0 C0_0 C 0.7265293629 0.4136080487 0.7375074697 C2 0.5043514000 1 H1_0 H 0.2689186315 1.0973683367 0.5786729365 H 0.0677642000 0 H2_0 H 0.2003029670 0.9352671369 0.5536336665 H 0.0677642000 0 H3_0 H 0.4300703071 0.8977794755 0.5377780534 H 0.0677642000 0 H8_0 H 0.6662137855 0.6114631212 0.6129464025 H 0.1201610000 0 C3_0 C 0.2826503980 0.5931397242 0.9192163315 C3 -0.3694294000 2 C7_0 C 0.1001608887 0.8717944723 0.8461602243 C3 -0.1393062000 2 N2_0 N 0.8499662646 0.2717161499 0.7599792976 N -0.4826460000 1 N1_0 N 0.4444572692 0.4167463510 0.9375510844 N 0.6580224000 2 C4_0 C 0.1434929194 0.6665950027 0.9661142333 C3 -0.0094750000 2 C6_0 C -0.0335311615 0.9430461459 0.8932218700 C3 -0.1201610000 2 H7_0 H 0.0781082166 0.9598013381 0.8009738504 H 0.1201610000 0 O0_0 O 0.5806090689 0.3517844110 0.8991126809 O1 -0.3770620000 2 O1_0 O 0.4499754346 0.3298714999 0.9909905413 O1 -0.3770620000 2 C5_0 C -0.0140144892 0.8396938710 0.9533680332 C3 -0.1201610000 2 H4_0 H 0.1668110994 0.5844754454 1.0125918294 H 0.1201610000 0 H6_0 H -0.1549626047 1.0823848826 0.8834470601 H 0.1201610000 0 H5_0 H -0.1204224031 0.8982084887 0.9898987173 H 0.1201610000 0 O0_1 O -0.1794293985 0.8410091224 0.7273004226 O1 -0.3770620000 2 N1_1 N -0.2288387584 0.8037624786 0.7828524690 N 0.6580224000 2 O1_1 O -0.1319585048 0.6501228950 0.8151930157 O1 -0.3770620000 2 C3_1 C -0.4006061364 0.9429257847 0.8091881218 C3 -0.3694294000 2 C2_1 C -0.5305594709 1.1123972392 0.7722726277 C3 0.4659746000 2 C4_1 C -0.4384448907 0.9029515227 0.8733426990 C3 -0.0094750000 2 N0_1 N -0.4913934228 1.1494817335 0.7096284291 N -0.5066723000 2 C7_1 C -0.6963818425 1.2344156970 0.8031468869 C3 -0.1393062000 2 C5_1 C -0.6019825419 1.0258623528 0.9021475781 C3 -0.1201610000 2 H4_1 H -0.3361602733 0.7726143041 0.8995137372 H 0.1201610000 0 C8_1 C -0.6000212948 1.2814145880 0.6620966352 C3 0.4517458000 2 H0_1 H -0.3570228501 1.0521721980 0.6976550345 H 0.3325750000 0 C6_1 C -0.7311987286 1.1915100559 0.8663645327 C3 -0.1201610000 2 H7_1 H -0.7996740529 1.3662361475 0.7778880250 H 0.1201610000 0 H5_1 H -0.6276699817 0.9910250409 0.9518794982 H 0.1201610000 0 S0_1 S -0.8386402742 1.4215096532 0.6633804986 S2 -0.0456008000 3 C9_1 C -0.5291347376 1.3146630400 0.6026160982 C3 -0.4854364000 2 H6_1 H -0.8619134093 1.2902142640 0.8877988233 H 0.1201610000 0 C11_1 C -0.8454237007 1.5241628830 0.5855396606 C3 0.0995224000 2 C0_1 C -0.3376887436 1.2307640896 0.5894602339 C2 0.5043514000 1 C10_1 C -0.6711495826 1.4519542883 0.5597337329 C3 -0.1193350000 2 C1_1 C -1.0245449934 1.6739073765 0.5561878230 C4 -0.1639421000 3 N2_1 N -0.1781184839 1.1645576643 0.5790177689 N -0.4826460000 1 H8_1 H -0.6438807885 1.4992820847 0.5118283717 H 0.1201610000 0 H1_1 H -1.1145999883 1.6137562182 0.5446503615 H 0.0677642000 0 H2_1 H -1.1015530717 1.7879563078 0.5881811762 H 0.0677642000 0 H3_1 H -0.9964948749 1.7393774239 0.5113320405 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_791 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.0687010721 _cell_length_b 7.7244488080 _cell_length_c 21.3777123222 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.3398503391 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0754977904 0.1635732152 -0.1897583299 S2 -0.0456008000 3 C8_0 C 0.1767692677 0.1210915348 -0.1711330020 C3 0.4517458000 2 C11_0 C 0.0086908558 0.1870434539 -0.1073462864 C3 0.0995224000 2 N0_0 N 0.2622968720 0.0769835481 -0.2149013299 N -0.5066723000 2 C9_0 C 0.1589719284 0.1309688785 -0.1026410586 C3 -0.4854364000 2 C1_0 C -0.0935651841 0.2230975771 -0.0889227369 C4 -0.1639421000 3 C10_0 C 0.0631615267 0.1685895320 -0.0674386144 C3 -0.1193350000 2 C2_0 C 0.2946336465 0.0718618267 -0.2825465832 C3 0.4659746000 2 H0_0 H 0.3128364006 0.0346289074 -0.1950578570 H 0.3325750000 0 C0_0 C 0.2283907771 0.1062955588 -0.0723652638 C2 0.5043514000 1 H1_0 H -0.1280385946 0.1888238359 -0.0369518118 H 0.0677642000 0 H2_0 H -0.1260702771 0.1474489972 -0.1192273917 H 0.0677642000 0 H3_0 H -0.1079715539 0.3603830596 -0.0947658753 H 0.0677642000 0 H8_0 H 0.0370080084 0.1841264584 -0.0141272875 H 0.1201610000 0 C3_0 C 0.3865076659 0.0058456848 -0.3165233256 C3 -0.3694294000 2 C7_0 C 0.2416473095 0.1303270485 -0.3223727077 C3 -0.1393062000 2 N2_0 N 0.2861108411 0.0864522285 -0.0471087610 N -0.4826460000 1 N1_0 N 0.4470530983 -0.0617801220 -0.2827857468 N 0.6580224000 2 C4_0 C 0.4210344209 0.0014202144 -0.3858388959 C3 -0.0094750000 2 C6_0 C 0.2764652594 0.1208218850 -0.3905953096 C3 -0.1201610000 2 H7_0 H 0.1728369070 0.1874657437 -0.2996830004 H 0.1201610000 0 O0_0 O 0.4196116704 -0.0622527282 -0.2200238445 O1 -0.3770620000 2 O1_0 O 0.5250463204 -0.1211669333 -0.3152020373 O1 -0.3770620000 2 C5_0 C 0.3664707156 0.0560074491 -0.4230148215 C3 -0.1201610000 2 H4_0 H 0.4921706051 -0.0451677062 -0.4085389544 H 0.1201610000 0 H6_0 H 0.2329531075 0.1659589677 -0.4194005061 H 0.1201610000 0 H5_0 H 0.3919944188 0.0468350933 -0.4765826693 H 0.1201610000 0 N1_1 N -0.0107597436 -0.2196223139 -0.2053129790 N 0.6580224000 2 O0_1 O 0.0162931759 -0.2173235027 -0.2680510471 O1 -0.3770620000 2 O1_1 O -0.0884518031 -0.1601138588 -0.1723974689 O1 -0.3770620000 2 C3_1 C 0.0499449095 -0.2900130084 -0.1721275625 C3 -0.3694294000 2 C2_1 C 0.1410844203 -0.3583934322 -0.2067808485 C3 0.4659746000 2 C4_1 C 0.0159660400 -0.2878512853 -0.1027422617 C3 -0.0094750000 2 N0_1 N 0.1729622051 -0.3620936327 -0.2745269895 N -0.5066723000 2 C7_1 C 0.1939265303 -0.4214913508 -0.1675816152 C3 -0.1393062000 2 C5_1 C 0.0702490304 -0.3488537988 -0.0663008504 C3 -0.1201610000 2 H4_1 H -0.0547139674 -0.2396672312 -0.0793480067 H 0.1201610000 0 C8_1 C 0.2586693377 -0.4038459446 -0.3186315265 C3 0.4517458000 2 H0_1 H 0.1225823742 -0.3171241379 -0.2940040845 H 0.3325750000 0 C6_1 C 0.1594628264 -0.4162695916 -0.0992972358 C3 -0.1201610000 2 H7_1 H 0.2619943729 -0.4809130845 -0.1908282184 H 0.1201610000 0 H5_1 H 0.0437256690 -0.3474535895 -0.0126001067 H 0.1201610000 0 S0_1 S 0.3601310282 -0.4459627018 -0.3001258149 S2 -0.0456008000 3 C9_1 C 0.2770231937 -0.4089949753 -0.3872974141 C3 -0.4854364000 2 H6_1 H 0.2015358729 -0.4692256006 -0.0707780996 H 0.1201610000 0 C11_1 C 0.4279107794 -0.4610065456 -0.3826040660 C3 0.0995224000 2 C0_1 C 0.2072233160 -0.3955365001 -0.4179054969 C2 0.5043514000 1 C10_1 C 0.3737662617 -0.4386762337 -0.4225842668 C3 -0.1193350000 2 C1_1 C 0.5305506551 -0.4946575032 -0.4006904323 C4 -0.1639421000 3 N2_1 N 0.1496396872 -0.3905536822 -0.4439352537 N -0.4826460000 1 H8_1 H 0.4014414414 -0.4419490104 -0.4762300090 H 0.1201610000 0 H1_1 H 0.5600295632 -0.4343976912 -0.3652873986 H 0.0677642000 0 H2_1 H 0.5669614357 -0.4408002649 -0.4497496390 H 0.0677642000 0 H3_1 H 0.5463510588 -0.6339063000 -0.4020736100 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_792 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5056421363 _cell_length_b 8.2160634531 _cell_length_c 21.9568465375 _cell_angle_alpha 87.2879553180 _cell_angle_beta 88.2526058272 _cell_angle_gamma 115.9631036909 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7082764538 0.4810188380 0.6008919602 S2 -0.0456008000 3 C8_0 C 0.8101837219 0.3291628068 0.6041251513 C3 0.4517458000 2 C11_0 C 0.7839951928 0.5549622693 0.6726715865 C3 0.0995224000 2 N0_0 N 0.8037812859 0.2126116696 0.5607135402 N -0.5066723000 2 C9_0 C 0.9000096013 0.3365982971 0.6597607397 C3 -0.4854364000 2 C1_0 C 0.7385067336 0.6986898223 0.6981002691 C4 -0.1639421000 3 C10_0 C 0.8832973003 0.4656074963 0.6981483237 C3 -0.1193350000 2 C2_0 C 0.7584220544 0.2069151595 0.5006245479 C3 0.4659746000 2 H0_0 H 0.8355327972 0.1060205611 0.5740957963 H 0.3325750000 0 C0_0 C 1.0052016572 0.2348797981 0.6737645593 C2 0.5043514000 1 H1_0 H 0.5843115518 0.6434333916 0.7172212551 H 0.0677642000 0 H2_0 H 0.7604718122 0.8064078443 0.6630136286 H 0.0677642000 0 H3_0 H 0.8381175066 0.7620945888 0.7345133692 H 0.0677642000 0 H8_0 H 0.9515382707 0.4950291909 0.7418760140 H 0.1201610000 0 C3_0 C 0.7419473778 0.0563953539 0.4666156044 C3 -0.3694294000 2 C7_0 C 0.7269171772 0.3450923272 0.4690596067 C3 -0.1393062000 2 N2_0 N 1.0937359123 0.1511320246 0.6853590621 N -0.4826460000 1 N1_0 N 0.7631201979 -0.0958669917 0.4937308003 N 0.6580224000 2 C4_0 C 0.7031039050 0.0515528578 0.4043320670 C3 -0.0094750000 2 C6_0 C 0.6854459640 0.3359669820 0.4079922146 C3 -0.1201610000 2 H7_0 H 0.7395775895 0.4638836332 0.4920107473 H 0.1201610000 0 O0_0 O 0.8171892343 -0.0909972981 0.5482272542 O1 -0.3770620000 2 O1_0 O 0.7275523425 -0.2304994528 0.4638745064 O1 -0.3770620000 2 C5_0 C 0.6749917733 0.1901461933 0.3748613616 C3 -0.1201610000 2 H4_0 H 0.7001389846 -0.0619786478 0.3800392506 H 0.1201610000 0 H6_0 H 0.6644619194 0.4470934957 0.3855863365 H 0.1201610000 0 H5_0 H 0.6491457548 0.1879467073 0.3262965712 H 0.1201610000 0 H3_1 H 0.4880302517 0.3124243798 0.7623854974 H 0.0677642000 0 C1_1 C 0.3810965908 0.2517463115 0.8016836583 C4 -0.1639421000 3 C11_1 C 0.4823323904 0.3092788287 0.8597087308 C3 0.0995224000 2 H1_1 H 0.3136567064 0.1038134800 0.7990493093 H 0.0677642000 0 H2_1 H 0.2622674446 0.2944881463 0.7965343032 H 0.0677642000 0 S0_1 S 0.3733886157 0.1838202902 0.9279103932 S2 -0.0456008000 3 C10_1 C 0.6571165325 0.4555904139 0.8694821090 C3 -0.1193350000 2 C8_1 C 0.5625049363 0.3260610095 0.9704570713 C3 0.4517458000 2 C9_1 C 0.7049330447 0.4680823255 0.9320946636 C3 -0.4854364000 2 H8_1 H 0.7516454483 0.5530149428 0.8333086669 H 0.1201610000 0 N0_1 N 0.5782881719 0.3107364010 1.0322234610 N -0.5066723000 2 C0_1 C 0.8728978195 0.6094372525 0.9541433148 C2 0.5043514000 1 C2_1 C 0.4615560972 0.1828802561 1.0766283884 C3 0.4659746000 2 H0_1 H 0.7030145505 0.4095325869 1.0498720951 H 0.3325750000 0 N2_1 N 1.0099511372 0.7281514405 0.9732407504 N -0.4826460000 1 C3_1 C 0.5140548093 0.1997972254 1.1392350331 C3 -0.3694294000 2 C7_1 C 0.2865249414 0.0292524673 1.0642230131 C3 -0.1393062000 2 N1_1 N 0.6863309154 0.3482481131 1.1584365045 N 0.6580224000 2 C4_1 C 0.3940529761 0.0681134477 1.1851084442 C3 -0.0094750000 2 C6_1 C 0.1711956620 -0.0980866596 1.1099642943 C3 -0.1201610000 2 H7_1 H 0.2387153910 0.0049701413 1.0179389733 H 0.1201610000 0 O0_1 O 0.7238908608 0.3546231877 1.2136870419 O1 -0.3770620000 2 O1_1 O 0.7983711762 0.4725685173 1.1193274200 O1 -0.3770620000 2 C5_1 C 0.2237033419 -0.0794200654 1.1710148355 C3 -0.1201610000 2 H4_1 H 0.4406668145 0.0866303674 1.2316944246 H 0.1201610000 0 H6_1 H 0.0394737504 -0.2156532149 1.0978262987 H 0.1201610000 0 H5_1 H 0.1317807421 -0.1804841804 1.2066639975 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_793 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2641013098 _cell_length_b 3.9525434154 _cell_length_c 82.0088750864 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.9027757257 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0368009541 0.6257733427 0.5802241426 S2 -0.0456008000 3 C8_0 C 0.1793937469 0.7782752088 0.5754309998 C3 0.4517458000 2 C11_0 C -0.0195285434 0.7524470363 0.6004502629 C3 0.0995224000 2 N0_0 N 0.2688301158 0.7550375178 0.5607463151 N -0.5066723000 2 C9_0 C 0.2595893183 0.9318350186 0.5891365845 C3 -0.4854364000 2 C1_0 C -0.1701958484 0.6769399816 0.6122361830 C4 -0.1639421000 3 C10_0 C 0.1445351493 0.9123654198 0.6032402309 C3 -0.1193350000 2 C2_0 C 0.2190486417 0.6134157388 0.5461575298 C3 0.4659746000 2 H0_0 H 0.4013139056 0.8528812241 0.5602016428 H 0.3325750000 0 C0_0 C 0.4322577708 1.0924993707 0.5885139601 C2 0.5043514000 1 H1_0 H -0.1863827641 0.4027663897 0.6138593397 H 0.0677642000 0 H2_0 H -0.3030703702 0.7744074894 0.6079435794 H 0.0677642000 0 H3_0 H -0.1374226107 0.7894302372 0.6240896990 H 0.0677642000 0 H8_0 H 0.1824359018 1.0166206250 0.6150463846 H 0.1201610000 0 C3_0 C 0.3453258666 0.6168722709 0.5326736849 C3 -0.3694294000 2 C7_0 C 0.0458899056 0.4602444137 0.5434358975 C3 -0.1393062000 2 N2_0 N 0.5749003635 1.2300392634 0.5876587632 N -0.4826460000 1 N1_0 N 0.5222425556 0.7780390478 0.5334030450 N 0.6580224000 2 C4_0 C 0.2971979128 0.4678494178 0.5177303385 C3 -0.0094750000 2 C6_0 C 0.0013004986 0.3146878165 0.5286026294 C3 -0.1201610000 2 H7_0 H -0.0569609110 0.4556547822 0.5530734358 H 0.1201610000 0 O0_0 O 0.5745386395 0.9143446461 0.5466259866 O1 -0.3770620000 2 O1_0 O 0.6208501857 0.7860063663 0.5209502388 O1 -0.3770620000 2 C5_0 C 0.1278077830 0.3160582591 0.5156378991 C3 -0.1201610000 2 H4_0 H 0.3963818494 0.4744875246 0.5078321011 H 0.1201610000 0 H6_0 H -0.1333372073 0.1965578049 0.5271684217 H 0.1201610000 0 H5_0 H 0.0942687943 0.2018675854 0.5039504965 H 0.1201610000 0 H4_1 H 0.2467777314 0.5424975647 0.6337817558 H 0.1201610000 0 C4_1 C 0.3489591390 0.5228357873 0.6434128873 C3 -0.0094750000 2 C3_1 C 0.3058999482 0.6657153617 0.6586522184 C3 -0.3694294000 2 C5_1 C 0.5156174270 0.3632786037 0.6408899261 C3 -0.1201610000 2 N1_1 N 0.1332125694 0.8396226589 0.6598496430 N 0.6580224000 2 C2_1 C 0.4336178706 0.6469479940 0.6719584476 C3 0.4659746000 2 C6_1 C 0.6441468928 0.3494254345 0.6536751163 C3 -0.1201610000 2 H5_1 H 0.5469646012 0.2511215475 0.6290840478 H 0.1201610000 0 O0_1 O 0.0805278326 0.9568351770 0.6734850357 O1 -0.3770620000 2 O1_1 O 0.0384373933 0.8780925830 0.6473173984 O1 -0.3770620000 2 N0_1 N 0.3869236581 0.7826205050 0.6867541188 N -0.5066723000 2 C7_1 C 0.6042748471 0.4877969395 0.6687868787 C3 -0.1393062000 2 H6_1 H 0.7769732864 0.2262279734 0.6518693247 H 0.1201610000 0 C8_1 C 0.4781618940 0.8044764273 0.7013205544 C3 0.4517458000 2 H0_1 H 0.2544186576 0.8817762865 0.6864830950 H 0.3325750000 0 H7_1 H 0.7080294179 0.4716038450 0.6783028491 H 0.1201610000 0 S0_1 S 0.6947848993 0.6527376244 0.7059692891 S2 -0.0456008000 3 C9_1 C 0.3983667558 0.9589388992 0.7150414023 C3 -0.4854364000 2 C11_1 C 0.6782862752 0.7823162389 0.7261914847 C3 0.0995224000 2 C0_1 C 0.2261594132 1.1212634595 0.7143899857 C2 0.5043514000 1 C10_1 C 0.5139928335 0.9410947134 0.7290515250 C3 -0.1193350000 2 C1_1 C 0.8292825113 0.7143648223 0.7380144307 C4 -0.1639421000 3 N2_1 N 0.0840668933 1.2602150842 0.7134175825 N -0.4826460000 1 H8_1 H 0.4764529384 1.0470502484 0.7408340938 H 0.1201610000 0 H1_1 H 0.7983839381 0.8393250120 0.7496596966 H 0.0677642000 0 H2_1 H 0.9617938045 0.8089096553 0.7334984186 H 0.0677642000 0 H3_1 H 0.8460070618 0.4421356637 0.7402521774 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_794 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.3192435694 _cell_length_b 8.1665091242 _cell_length_c 14.5974281561 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.6005876172 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6182699348 0.4572206057 0.2083869833 S2 -0.0456008000 3 C8_0 C -0.5779567002 0.6606818630 0.1774148443 C3 0.4517458000 2 C11_0 C -0.7716510045 0.5035578806 0.3155558712 C3 0.0995224000 2 N0_0 N -0.4649499975 0.7227962435 0.0948503314 N -0.5066723000 2 C9_0 C -0.6812049423 0.7610985847 0.2492341963 C3 -0.4854364000 2 C1_0 C -0.8654194205 0.3701001651 0.3782128076 C4 -0.1639421000 3 C10_0 C -0.7898244617 0.6694664731 0.3272969434 C3 -0.1193350000 2 C2_0 C -0.3491404301 0.6503087357 0.0223291152 C3 0.4659746000 2 H0_0 H -0.4617851992 0.8487374589 0.0844742564 H 0.3325750000 0 C0_0 C -0.6749509352 0.9330120756 0.2427749832 C2 0.5043514000 1 H1_0 H -0.9252543781 0.4096740066 0.4593456545 H 0.0677642000 0 H2_0 H -0.8118966980 0.2573772713 0.3761974480 H 0.0677642000 0 H3_0 H -0.9355972872 0.3406386058 0.3483483808 H 0.0677642000 0 H8_0 H -0.8780676241 0.7267832794 0.3898703824 H 0.1201610000 0 C3_0 C -0.2415327665 0.7489226193 -0.0527219491 C3 -0.3694294000 2 C7_0 C -0.3270643088 0.4791521893 0.0166070384 C3 -0.1393062000 2 N2_0 N -0.6665047548 1.0758743426 0.2353236409 N -0.4826460000 1 N1_0 N -0.2485924764 0.9238572024 -0.0552145694 N 0.6580224000 2 C4_0 C -0.1208072461 0.6764686947 -0.1264458883 C3 -0.0094750000 2 C6_0 C -0.2076135245 0.4104018149 -0.0567898683 C3 -0.1201610000 2 H7_0 H -0.4051284909 0.3975659642 0.0704513772 H 0.1201610000 0 O0_0 O -0.3558033604 0.9966157193 0.0070999049 O1 -0.3770620000 2 O1_0 O -0.1478104057 1.0022442494 -0.1186220603 O1 -0.3770620000 2 C5_0 C -0.1027084173 0.5090397678 -0.1289140643 C3 -0.1201610000 2 H4_0 H -0.0422231257 0.7567605542 -0.1810190071 H 0.1201610000 0 H6_0 H -0.1969511274 0.2775014396 -0.0589554758 H 0.1201610000 0 H5_0 H -0.0085345450 0.4557819693 -0.1871370841 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_795 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9624855962 _cell_length_b 15.6805807878 _cell_length_c 19.4062711184 _cell_angle_alpha 85.2167393786 _cell_angle_beta 86.8165614125 _cell_angle_gamma 85.9439170611 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3148038870 0.6007322943 0.7898278220 S2 -0.0456008000 3 C8_0 C 0.4526886959 0.7011758676 0.7640606142 C3 0.4517458000 2 C11_0 C 0.1736638491 0.6301112155 0.8714017251 C3 0.0995224000 2 N0_0 N 0.6093904575 0.7266276151 0.7016805356 N -0.5066723000 2 C9_0 C 0.3884358792 0.7557332907 0.8177618963 C3 -0.4854364000 2 C1_0 C 0.0280678040 0.5652714816 0.9228049881 C4 -0.1639421000 3 C10_0 C 0.2297308382 0.7140299680 0.8780741499 C3 -0.1193350000 2 C2_0 C 0.6864911903 0.6847518869 0.6431759358 C3 0.4659746000 2 H0_0 H 0.6925059886 0.7882507850 0.6961136953 H 0.3325750000 0 C0_0 C 0.4866708613 0.8407617475 0.8135182287 C2 0.5043514000 1 H1_0 H 0.2284371573 0.5203511127 0.9442039860 H 0.0677642000 0 H2_0 H -0.1499782427 0.5266314043 0.8998605627 H 0.0677642000 0 H3_0 H -0.1044844079 0.5970003384 0.9656972732 H 0.0677642000 0 H8_0 H 0.1617533629 0.7461927220 0.9249064763 H 0.1201610000 0 C3_0 C 0.8613804144 0.7270488728 0.5845783769 C3 -0.3694294000 2 C7_0 C 0.6005542719 0.6000582686 0.6362572677 C3 -0.1393062000 2 N2_0 N 0.5750319910 0.9107631164 0.8109089817 N -0.4826460000 1 N1_0 N 0.9807018864 0.8109942951 0.5855864592 N 0.6580224000 2 C4_0 C 0.9275450487 0.6865188933 0.5229147757 C3 -0.0094750000 2 C6_0 C 0.6696713939 0.5615173907 0.5751195191 C3 -0.1201610000 2 H7_0 H 0.4739161285 0.5630050754 0.6786216432 H 0.1201610000 0 O0_0 O 0.9174151814 0.8520374164 0.6390034971 O1 -0.3770620000 2 O1_0 O 1.1477807598 0.8419950828 0.5343150594 O1 -0.3770620000 2 C5_0 C 0.8300104512 0.6047529489 0.5173507304 C3 -0.1201610000 2 H4_0 H 1.0578946762 0.7218534095 0.4800788180 H 0.1201610000 0 H6_0 H 0.5948354383 0.4963031416 0.5732071310 H 0.1201610000 0 H5_0 H 0.8784401152 0.5747710042 0.4688587733 H 0.1201610000 0 N2_1 N 0.2772064905 0.4025950821 0.6743349433 N -0.4826460000 1 C0_1 C 0.2443931676 0.3288567500 0.6748116778 C2 0.5043514000 1 C9_1 C 0.2079403777 0.2399786975 0.6753570940 C3 -0.4854364000 2 C8_1 C 0.0421403543 0.1923824953 0.7300211334 C3 0.4517458000 2 C10_1 C 0.3402412041 0.1880364437 0.6217757098 C3 -0.1193350000 2 S0_1 S 0.0585945593 0.0855249937 0.7137524030 S2 -0.0456008000 3 N0_1 N -0.1011812289 0.2291332257 0.7874570342 N -0.5066723000 2 C11_1 C 0.2783197993 0.1032989943 0.6344888627 C3 0.0995224000 2 H8_1 H 0.4801508427 0.2125642893 0.5753991378 H 0.1201610000 0 C2_1 C -0.2768458259 0.1960940304 0.8450418480 C3 0.4659746000 2 H0_1 H -0.0761397378 0.2943574457 0.7895330415 H 0.3325750000 0 C1_1 C 0.3775241767 0.0312452912 0.5906251791 C4 -0.1639421000 3 C3_1 C -0.3916612351 0.2503100917 0.8988249673 C3 -0.3694294000 2 C7_1 C -0.3568784043 0.1093112578 0.8553799423 C3 -0.1393062000 2 H1_1 H 0.1564556864 0.0022156892 0.5732211376 H 0.0677642000 0 H2_1 H 0.5297328841 -0.0205262384 0.6185191874 H 0.0677642000 0 H3_1 H 0.5272839570 0.0554725802 0.5448945258 H 0.0677642000 0 N1_1 N -0.3318035306 0.3398323245 0.8951951041 N 0.6580224000 2 C4_1 C -0.5676425557 0.2171593313 0.9589501592 C3 -0.0094750000 2 C6_1 C -0.5323540920 0.0783950381 0.9147023426 C3 -0.1201610000 2 H7_1 H -0.2847603540 0.0645287704 0.8164989870 H 0.1201610000 0 O0_1 O -0.1706810826 0.3733816588 0.8427787643 O1 -0.3770620000 2 O1_1 O -0.4389757622 0.3829156536 0.9439680080 O1 -0.3770620000 2 C5_1 C -0.6369859625 0.1317958405 0.9676529842 C3 -0.1201610000 2 H4_1 H -0.6462379661 0.2613631262 0.9978966742 H 0.1201610000 0 H6_1 H -0.5900336644 0.0111654107 0.9190322694 H 0.1201610000 0 H5_1 H -0.7748473790 0.1069539071 1.0143350626 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_796 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.8632430050 _cell_length_b 3.8830519962 _cell_length_c 39.3936979327 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.9851737718 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6879198157 0.3441129399 0.0877772843 S2 -0.0456008000 3 C8_0 C -0.7977516770 0.3145157731 0.0974108068 C3 0.4517458000 2 C11_0 C -0.6855094490 0.1599773119 0.0473485456 C3 0.0995224000 2 N0_0 N -0.8488883441 0.4201469371 0.1268728544 N -0.5066723000 2 C9_0 C -0.8309568556 0.1611409437 0.0700470571 C3 -0.4854364000 2 C1_0 C -0.6033297241 0.1023786862 0.0239434580 C4 -0.1639421000 3 C10_0 C -0.7661083343 0.0767831630 0.0419259538 C3 -0.1193350000 2 C2_0 C -0.8313068035 0.5832749870 0.1558037709 C3 0.4659746000 2 H0_0 H -0.9139717810 0.3768453908 0.1283466204 H 0.3325750000 0 C0_0 C -0.9184112875 0.0932178622 0.0709708961 C2 0.5043514000 1 H1_0 H -0.5699035691 0.3448457018 0.0164218356 H 0.0677642000 0 H2_0 H -0.6160271697 -0.0276783373 0.0005210784 H 0.0677642000 0 H3_0 H -0.5596218986 -0.0575796724 0.0362662294 H 0.0677642000 0 H8_0 H -0.7797533909 -0.0423396560 0.0184130645 H 0.1201610000 0 C3_0 C -0.8995943722 0.6710584565 0.1828445723 C3 -0.3694294000 2 C7_0 C -0.7479111820 0.6746505590 0.1608368691 C3 -0.1393062000 2 N2_0 N -0.9912013134 0.0342981281 0.0720075225 N -0.4826460000 1 N1_0 N -0.9875287243 0.5970541588 0.1810838490 N 0.6580224000 2 C4_0 C -0.8826544217 0.8335008453 0.2129197893 C3 -0.0094750000 2 C6_0 C -0.7326904810 0.8370017754 0.1905758734 C3 -0.1201610000 2 H7_0 H -0.6935639097 0.6173547006 0.1412131781 H 0.1201610000 0 O0_0 O -1.0438318931 0.6951171974 0.2047764791 O1 -0.3770620000 2 O1_0 O -1.0064187540 0.4319830922 0.1555378162 O1 -0.3770620000 2 C5_0 C -0.8001889205 0.9151790554 0.2170044815 C3 -0.1201610000 2 H4_0 H -0.9360056892 0.8896538395 0.2329874388 H 0.1201610000 0 H6_0 H -0.6672608041 0.9049326749 0.1931185347 H 0.1201610000 0 H5_0 H -0.7882033297 1.0414529403 0.2404447348 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_797 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 37.2584402365 _cell_length_b 3.8544351154 _cell_length_c 8.3154481689 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8660165275 0.6518833433 0.7201650528 S2 -0.0456008000 3 C8_0 C 0.8544642648 0.7890345224 0.9107894423 C3 0.4517458000 2 C11_0 C 0.8219742553 0.5514634081 0.6702600443 C3 0.0995224000 2 N0_0 N 0.8774956300 0.8934047527 1.0313044650 N -0.5066723000 2 C9_0 C 0.8173218182 0.7577947184 0.9331557428 C3 -0.4854364000 2 C1_0 C 0.8130602965 0.4181106983 0.5069952017 C4 -0.1639421000 3 C10_0 C 0.7993026247 0.6207101804 0.7959666753 C3 -0.1193350000 2 C2_0 C 0.9118017745 1.0172071734 1.0256969564 C3 0.4659746000 2 H0_0 H 0.8679501868 0.8822341924 1.1480320917 H 0.3325750000 0 C0_0 C 0.8000544542 0.8645621964 1.0755420333 C2 0.5043514000 1 H1_0 H 0.8343472759 0.2516393562 0.4584769775 H 0.0677642000 0 H2_0 H 0.8086533051 0.6304115127 0.4208279189 H 0.0677642000 0 H3_0 H 0.7882253422 0.2661103490 0.5122678451 H 0.0677642000 0 H8_0 H 0.7704095900 0.5788878889 0.7901001228 H 0.1201610000 0 C3_0 C 0.9308914366 1.1001755254 1.1709102087 C3 -0.3694294000 2 C7_0 C 0.9302081392 1.0757731105 0.8791186808 C3 -0.1393062000 2 N2_0 N 0.7860807177 0.9588288415 1.1938086613 N -0.4826460000 1 N1_0 N 0.9156593613 1.0549796626 1.3276579123 N 0.6580224000 2 C4_0 C 0.9662098627 1.2285042147 1.1645740937 C3 -0.0094750000 2 C6_0 C 0.9648084565 1.2034198877 0.8765583722 C3 -0.1201610000 2 H7_0 H 0.9168062418 1.0268294619 0.7651456687 H 0.1201610000 0 O0_0 O 0.8840925033 0.9328008758 1.3396271728 O1 -0.3770620000 2 O1_0 O 0.9335981705 1.1335057407 1.4493360611 O1 -0.3770620000 2 C5_0 C 0.9834712875 1.2782795855 1.0196074870 C3 -0.1201610000 2 H4_0 H 0.9793411993 1.2827680789 1.2785234989 H 0.1201610000 0 H6_0 H 0.9775023634 1.2451692940 0.7600898218 H 0.1201610000 0 H5_0 H 1.0110265240 1.3728840807 1.0164550618 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_798 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6889931660 _cell_length_b 23.3169752130 _cell_length_c 7.4900686578 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.5748546056 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2924733465 0.5702058553 0.9343293396 S2 -0.0456008000 3 C8_0 C -0.5208308801 0.5981707840 0.8663718302 C3 0.4517458000 2 C11_0 C -0.3811400347 0.5071757573 0.8020299725 C3 0.0995224000 2 N0_0 N -0.5601814871 0.6527430318 0.9075267609 N -0.5066723000 2 C9_0 C -0.6604237308 0.5593359967 0.7437082510 C3 -0.4854364000 2 C1_0 C -0.2450209856 0.4613273204 0.8044649744 C4 -0.1639421000 3 C10_0 C -0.5781365255 0.5078393114 0.7087585165 C3 -0.1193350000 2 C2_0 C -0.4365483441 0.6918555765 1.0381370870 C3 0.4659746000 2 H0_0 H -0.6864421079 0.6717627266 0.8086802870 H 0.3325750000 0 C0_0 C -0.8599721941 0.5705730249 0.6631713150 C2 0.5043514000 1 H1_0 H -0.3255213530 0.4251460423 0.7128356489 H 0.0677642000 0 H2_0 H -0.1584196604 0.4449682244 0.9548813701 H 0.0677642000 0 H3_0 H -0.1444670723 0.4769535759 0.7463818990 H 0.0677642000 0 H8_0 H -0.6652614306 0.4728495337 0.6174118930 H 0.1201610000 0 C3_0 C -0.4762914378 0.7520602583 1.0152406108 C3 -0.3694294000 2 C7_0 C -0.2645572161 0.6748350540 1.1996354501 C3 -0.1393062000 2 N2_0 N -1.0260789931 0.5796660164 0.5976252935 N -0.4826460000 1 N1_0 N -0.6501241959 0.7747255964 0.8627826813 N 0.6580224000 2 C4_0 C -0.3404939740 0.7919979284 1.1389066723 C3 -0.0094750000 2 C6_0 C -0.1343813688 0.7147597427 1.3215850599 C3 -0.1201610000 2 H7_0 H -0.2352339538 0.6294816125 1.2334159847 H 0.1201610000 0 O0_0 O -0.7734848518 0.7404679282 0.7430535205 O1 -0.3770620000 2 O1_0 O -0.6779117368 0.8274902071 0.8499684896 O1 -0.3770620000 2 C5_0 C -0.1692030288 0.7738317259 1.2896393264 C3 -0.1201610000 2 H4_0 H -0.3740544296 0.8373310385 1.1104247324 H 0.1201610000 0 H6_0 H -0.0041999725 0.6997863930 1.4451679657 H 0.1201610000 0 H5_0 H -0.0638704379 0.8047218329 1.3848595812 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_799 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 39.1560981083 _cell_length_b 3.9642943025 _cell_length_c 15.2963935235 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5216522783 -0.0172828490 0.3740638062 S2 -0.0456008000 3 C8_0 C 0.5136477647 0.0993144015 0.2670190384 C3 0.4517458000 2 C11_0 C 0.5618444798 -0.1773820300 0.3489573199 C3 0.0995224000 2 N0_0 N 0.4854412665 0.2651416321 0.2354368572 N -0.5066723000 2 C9_0 C 0.5414323382 0.0117402293 0.2137378615 C3 -0.4854364000 2 C1_0 C 0.5840314086 -0.3205376796 0.4187735904 C4 -0.1639421000 3 C10_0 C 0.5684334145 -0.1447069886 0.2615901367 C3 -0.1193350000 2 C2_0 C 0.4555087574 0.3598043172 0.2747778872 C3 0.4659746000 2 H0_0 H 0.4865125367 0.3468284504 0.1710985562 H 0.3325750000 0 C0_0 C 0.5429558147 0.0840454198 0.1236768942 C2 0.5043514000 1 H1_0 H 0.5939723375 -0.1213989181 0.4617581705 H 0.0677642000 0 H2_0 H 0.6056809589 -0.4534164750 0.3890197396 H 0.0677642000 0 H3_0 H 0.5700750984 -0.4988660928 0.4605049258 H 0.0677642000 0 H8_0 H 0.5919072607 -0.2323074066 0.2311624325 H 0.1201610000 0 C3_0 C 0.4307327142 0.5545149879 0.2274353692 C3 -0.3694294000 2 C7_0 C 0.4470154951 0.2710669154 0.3614278510 C3 -0.1393062000 2 N2_0 N 0.5447611791 0.1484131478 0.0490548264 N -0.4826460000 1 N1_0 N 0.4364506001 0.6729189722 0.1401056518 N 0.6580224000 2 C4_0 C 0.3996071962 0.6464417363 0.2663327331 C3 -0.0094750000 2 C6_0 C 0.4161689596 0.3631805644 0.3981210370 C3 -0.1201610000 2 H7_0 H 0.4641390038 0.1191330540 0.4011509800 H 0.1201610000 0 O0_0 O 0.4636549431 0.5913059530 0.1005782343 O1 -0.3770620000 2 O1_0 O 0.4146408884 0.8578561835 0.1049186707 O1 -0.3770620000 2 C5_0 C 0.3920229226 0.5517637152 0.3510215571 C3 -0.1201610000 2 H4_0 H 0.3820391412 0.7968820219 0.2274813882 H 0.1201610000 0 H6_0 H 0.4111963170 0.2827288783 0.4649719424 H 0.1201610000 0 H5_0 H 0.3678303693 0.6264227268 0.3804730087 H 0.1201610000 0 H4_1 H 0.6255450544 0.2489527018 0.2280232559 H 0.1201610000 0 C4_1 C 0.6439691876 0.3895321843 0.1892645523 C3 -0.0094750000 2 C3_1 C 0.6752637902 0.4701526974 0.2289458286 C3 -0.3694294000 2 C5_1 C 0.6371838186 0.4832576571 0.1040803540 C3 -0.1201610000 2 N1_1 N 0.6798178942 0.3561041276 0.3171912636 N 0.6580224000 2 C2_1 C 0.7011252732 0.6514722651 0.1817778827 C3 0.4659746000 2 C6_1 C 0.6622473638 0.6614807776 0.0572909364 C3 -0.1201610000 2 H5_1 H 0.6128032368 0.4167053583 0.0743629307 H 0.1201610000 0 O0_1 O 0.6567018821 0.1879827650 0.3526847154 O1 -0.3770620000 2 O1_1 O 0.7072631607 0.4259591171 0.3573786419 O1 -0.3770620000 2 N0_1 N 0.7313942946 0.7303239518 0.2217217743 N -0.5066723000 2 C7_1 C 0.6933122857 0.7422324291 0.0946988604 C3 -0.1393062000 2 H6_1 H 0.6578120859 0.7413151591 -0.0099221017 H 0.1201610000 0 C8_1 C 0.7604899013 0.8834077701 0.1911325392 C3 0.4517458000 2 H0_1 H 0.7318286368 0.6471998214 0.2860339114 H 0.3325750000 0 H7_1 H 0.7113212458 0.8839552623 0.0550145337 H 0.1201610000 0 S0_1 S 0.7684262997 1.0190495919 0.0856419817 S2 -0.0456008000 3 C9_1 C 0.7891096944 0.9421622378 0.2442470664 C3 -0.4854364000 2 C11_1 C 0.8095221510 1.1526492555 0.1110950208 C3 0.0995224000 2 C0_1 C 0.7912792168 0.8301795519 0.3315929025 C2 0.5043514000 1 C10_1 C 0.8164845798 1.0979784526 0.1975740542 C3 -0.1193350000 2 C1_1 C 0.8321125299 1.2925760187 0.0416273673 C4 -0.1639421000 3 N2_1 N 0.7934489847 0.7243280638 0.4029248047 N -0.4826460000 1 H8_1 H 0.8406443971 1.1653143404 0.2279598848 H 0.1201610000 0 H1_1 H 0.8415288956 1.0912810976 -0.0016616740 H 0.0677642000 0 H2_1 H 0.8189705671 1.4763368858 -0.0001299810 H 0.0677642000 0 H3_1 H 0.8543005968 1.4165094429 0.0714311620 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_800 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.8018260527 _cell_length_b 23.3914484225 _cell_length_c 7.4829666000 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.7453715966 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4257658872 0.6263031629 0.7290079096 S2 -0.0456008000 3 C8_0 C -0.6509039824 0.6401532290 0.8286703521 C3 0.4517458000 2 C11_0 C -0.4574526990 0.5529345581 0.7394427139 C3 0.0995224000 2 N0_0 N -0.7298042476 0.6930213524 0.8626044684 N -0.5066723000 2 C9_0 C -0.7469767981 0.5885022571 0.8715389669 C3 -0.4854364000 2 C1_0 C -0.2973199710 0.5150173278 0.6675609067 C4 -0.1639421000 3 C10_0 C -0.6349350984 0.5393224017 0.8187261926 C3 -0.1193350000 2 C2_0 C -0.6587063637 0.7470563014 0.8314188970 C3 0.4659746000 2 H0_0 H -0.8683475969 0.6943345509 0.9230697960 H 0.3325750000 0 C0_0 C -0.9282474688 0.5857875080 0.9660176747 C2 0.5043514000 1 H1_0 H -0.3598129278 0.4768339369 0.6053172742 H 0.0677642000 0 H2_0 H -0.1986379669 0.5011427993 0.7736901377 H 0.0677642000 0 H3_0 H -0.2068771159 0.5369608449 0.5652819785 H 0.0677642000 0 H8_0 H -0.6878773941 0.4958790553 0.8410934021 H 0.1201610000 0 C3_0 C -0.7753875033 0.7959775306 0.8808016484 C3 -0.3694294000 2 C7_0 C -0.4727876112 0.7583809233 0.7507880396 C3 -0.1393062000 2 N2_0 N -1.0761730177 0.5832775487 1.0491201263 N -0.4826460000 1 N1_0 N -0.9614202099 0.7913877196 0.9730022920 N 0.6580224000 2 C4_0 C -0.7088870742 0.8517509582 0.8441622477 C3 -0.0094750000 2 C6_0 C -0.4093066758 0.8136831774 0.7182035870 C3 -0.1201610000 2 H7_0 H -0.3746187078 0.7237202876 0.7114817890 H 0.1201610000 0 O0_0 O -1.0329455727 0.7421339598 1.0050594612 O1 -0.3770620000 2 O1_0 O -1.0491138206 0.8355768112 1.0221359460 O1 -0.3770620000 2 C5_0 C -0.5277133762 0.8608764529 0.7627595369 C3 -0.1201610000 2 H4_0 H -0.8058004936 0.8867911936 0.8828244424 H 0.1201610000 0 H6_0 H -0.2655335754 0.8202926337 0.6550482887 H 0.1201610000 0 H5_0 H -0.4755461083 0.9038806351 0.7331718704 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_801 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 41.1118097420 _cell_length_b 3.8545230432 _cell_length_c 15.0046685257 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.1407638091 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9127084545 0.3243071097 -0.6833350350 S2 -0.0456008000 3 C8_0 C -0.9030047070 0.2019286503 -0.7940258381 C3 0.4517458000 2 C11_0 C -0.9529958950 0.1839787469 -0.6804679961 C3 0.0995224000 2 N0_0 N -0.8737173334 0.2446021771 -0.8468567868 N -0.5066723000 2 C9_0 C -0.9303129673 0.0503858992 -0.8267433860 C3 -0.4854364000 2 C1_0 C -0.9764354754 0.2182841650 -0.5971885210 C4 -0.1639421000 3 C10_0 C -0.9584845095 0.0449606985 -0.7612399226 C3 -0.1193350000 2 C2_0 C -0.8445521431 0.3872933129 -0.8300787634 C3 0.4659746000 2 H0_0 H -0.8728123019 0.1657681176 -0.9132298447 H 0.3325750000 0 C0_0 C -0.9289050659 -0.0883030437 -0.9138524814 C2 0.5043514000 1 H1_0 H -0.9813633190 0.4909642443 -0.5791449219 H 0.0677642000 0 H2_0 H -0.9666483579 0.0947085552 -0.5400698871 H 0.0677642000 0 H3_0 H -0.9997329409 0.0931348736 -0.6070164876 H 0.0677642000 0 H8_0 H -0.9819015666 -0.0639284898 -0.7737929968 H 0.1201610000 0 C3_0 C -0.8181569497 0.4197001823 -0.9013942598 C3 -0.3694294000 2 C7_0 C -0.8385741070 0.5081622967 -0.7446710089 C3 -0.1393062000 2 N2_0 N -0.9270044704 -0.2083625643 -0.9860605619 N -0.4826460000 1 N1_0 N -0.8203861017 0.2992737318 -0.9909238816 N 0.6580224000 2 C4_0 C -0.7881749943 0.5689612752 -0.8856585896 C3 -0.0094750000 2 C6_0 C -0.8089449210 0.6579349456 -0.7310322808 C3 -0.1201610000 2 H7_0 H -0.8570723704 0.4800706633 -0.6869862254 H 0.1201610000 0 O0_0 O -0.7967641193 0.3467238600 -1.0501331141 O1 -0.3770620000 2 O1_0 O -0.8460830614 0.1440644635 -1.0083697726 O1 -0.3770620000 2 C5_0 C -0.7834838855 0.6911564936 -0.8017008481 C3 -0.1201610000 2 H4_0 H -0.7688291940 0.5814577986 -0.9416129020 H 0.1201610000 0 H6_0 H -0.8055962396 0.7485550429 -0.6639716126 H 0.1201610000 0 H5_0 H -0.7602547412 0.8103210037 -0.7911904623 H 0.1201610000 0 H4_1 H -0.7408610597 0.3128652932 -0.6989827007 H 0.1201610000 0 C4_1 C -0.7203089303 0.4171770406 -0.6683139387 C3 -0.0094750000 2 C3_1 C -0.6894604468 0.4245878890 -0.7199914366 C3 -0.3694294000 2 C5_1 C -0.7242579231 0.5369638811 -0.5810515037 C3 -0.1201610000 2 N1_1 N -0.6878736111 0.2913355251 -0.8097750128 N 0.6580224000 2 C2_1 C -0.6611924844 0.5522169769 -0.6825750519 C3 0.4659746000 2 C6_1 C -0.6970546156 0.6696605072 -0.5440703143 C3 -0.1201610000 2 H5_1 H -0.7483476687 0.5252466786 -0.5423417484 H 0.1201610000 0 O0_1 O -0.6608891866 0.2992943584 -0.8604122008 O1 -0.3770620000 2 O1_1 O -0.7131343685 0.1696376520 -0.8365442615 O1 -0.3770620000 2 N0_1 N -0.6309836171 0.5454893985 -0.7324992336 N -0.5066723000 2 C7_1 C -0.6663888023 0.6772607586 -0.5934688946 C3 -0.1393062000 2 H6_1 H -0.6996590692 0.7662136902 -0.4754060845 H 0.1201610000 0 C8_1 C -0.6000826556 0.5985543398 -0.7092483439 C3 0.4517458000 2 H0_1 H -0.6325594958 0.4546575860 -0.7969103928 H 0.3325750000 0 H7_1 H -0.6461547470 0.7836243576 -0.5617717684 H 0.1201610000 0 S0_1 S -0.5898444520 0.7474308506 -0.6076996073 S2 -0.0456008000 3 C9_1 C -0.5716332483 0.5227082969 -0.7674795630 C3 -0.4854364000 2 C11_1 C -0.5481093460 0.7072353577 -0.6411538941 C3 0.0995224000 2 C0_1 C -0.5722937765 0.3814971499 -0.8537931277 C2 0.5043514000 1 C10_1 C -0.5424177527 0.5863361963 -0.7273555497 C3 -0.1193350000 2 C1_1 C -0.5239932662 0.7937428710 -0.5778647868 C4 -0.1639421000 3 N2_1 N -0.5727886777 0.2596737735 -0.9251862675 N -0.4826460000 1 H8_1 H -0.5180124173 0.5387279486 -0.7616932324 H 0.1201610000 0 H1_1 H -0.5229745851 1.0740001898 -0.5654222981 H 0.0677642000 0 H2_1 H -0.4994707245 0.7048409846 -0.6054041842 H 0.0677642000 0 H3_1 H -0.5306580386 0.6686355514 -0.5124672942 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_802 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1858853244 _cell_length_b 8.7050237271 _cell_length_c 10.1002480289 _cell_angle_alpha 94.6314359694 _cell_angle_beta 106.1733539248 _cell_angle_gamma 116.3674732306 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0683262533 0.3251586912 0.8992784467 S2 -0.0456008000 3 C8_0 C 0.2572628087 0.2787677739 0.9225509241 C3 0.4517458000 2 C11_0 C 0.0883983407 0.3966092391 0.7461069201 C3 0.0995224000 2 N0_0 N 0.3323341146 0.2175140138 1.0315387095 N -0.5066723000 2 C9_0 C 0.3318664949 0.3165522233 0.8124696075 C3 -0.4854364000 2 C1_0 C -0.0461365775 0.4585115144 0.6692793693 C4 -0.1639421000 3 C10_0 C 0.2345024025 0.3841539905 0.7138140814 C3 -0.1193350000 2 C2_0 C 0.2859359830 0.1803658221 1.1496374976 C3 0.4659746000 2 H0_0 H 0.4516049272 0.2032938252 1.0317387003 H 0.3325750000 0 C0_0 C 0.4873235933 0.2905375022 0.8050998938 C2 0.5043514000 1 H1_0 H -0.0929861601 0.5158254438 0.7416558652 H 0.0677642000 0 H2_0 H -0.1779540053 0.3484517988 0.5888067770 H 0.0677642000 0 H3_0 H 0.0269413743 0.5591114383 0.6161905373 H 0.0677642000 0 H8_0 H 0.2733605402 0.4218045183 0.6222552427 H 0.1201610000 0 C3_0 C 0.4101837833 0.1480946443 1.2618429318 C3 -0.3694294000 2 C7_0 C 0.1182021177 0.1724837120 1.1692617815 C3 -0.1393062000 2 N2_0 N 0.6165332186 0.2666295788 0.8024422971 N -0.4826460000 1 N1_0 N 0.5829586111 0.1483938773 1.2554560752 N 0.6580224000 2 C4_0 C 0.3666569578 0.1146530783 1.3850572648 C3 -0.0094750000 2 C6_0 C 0.0760438885 0.1359011173 1.2904499157 C3 -0.1201610000 2 H7_0 H 0.0151188866 0.1903620870 1.0862827923 H 0.1201610000 0 O0_0 O 0.6192348797 0.1585761441 1.1416523452 O1 -0.3770620000 2 O1_0 O 0.6951696881 0.1382849872 1.3630338253 O1 -0.3770620000 2 C5_0 C 0.2010223965 0.1075047869 1.3999690575 C3 -0.1201610000 2 H4_0 H 0.4662905280 0.0937248226 1.4681017485 H 0.1201610000 0 H6_0 H -0.0568306441 0.1289159857 1.2991439287 H 0.1201610000 0 H5_0 H 0.1683677078 0.0782541703 1.4952180848 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_803 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1700150838 _cell_length_b 11.3306787144 _cell_length_c 15.4489755557 _cell_angle_alpha 79.2070123162 _cell_angle_beta 85.6031456630 _cell_angle_gamma 101.0972579789 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1952292336 0.3077502718 0.5239169119 S2 -0.0456008000 3 C8_0 C 0.3470388702 0.3111890229 0.4306610489 C3 0.4517458000 2 C11_0 C 0.1782495818 0.1516922518 0.5635776239 C3 0.0995224000 2 N0_0 N 0.4214483855 0.4103308005 0.3636357533 N -0.5066723000 2 C9_0 C 0.3820724881 0.1930167175 0.4310082814 C3 -0.4854364000 2 C1_0 C 0.0606169488 0.0881760243 0.6493274230 C4 -0.1639421000 3 C10_0 C 0.2848564223 0.1040648650 0.5070697721 C3 -0.1193350000 2 C2_0 C 0.4111526403 0.5319320747 0.3515896142 C3 0.4659746000 2 H0_0 H 0.5018162787 0.3942381411 0.3100419214 H 0.3325750000 0 C0_0 C 0.4981384361 0.1630455300 0.3641492308 C2 0.5043514000 1 H1_0 H 0.1287034935 0.0162208374 0.6828544715 H 0.0677642000 0 H2_0 H -0.0849961450 0.0448638781 0.6389739456 H 0.0677642000 0 H3_0 H 0.0481045213 0.1516481633 0.6939725232 H 0.0677642000 0 H8_0 H 0.2968757841 0.0082291164 0.5195934289 H 0.1201610000 0 C3_0 C 0.4865957368 0.6136971671 0.2683004648 C3 -0.3694294000 2 C7_0 C 0.3276917380 0.5833583721 0.4174765988 C3 -0.1393062000 2 N2_0 N 0.5915063429 0.1329251752 0.3098942379 N -0.4826460000 1 N1_0 N 0.5682342609 0.5728910525 0.1944550363 N 0.6580224000 2 C4_0 C 0.4824177526 0.7392966254 0.2549059803 C3 -0.0094750000 2 C6_0 C 0.3247286915 0.7073260863 0.4026845897 C3 -0.1201610000 2 H7_0 H 0.2672901660 0.5273312044 0.4823077873 H 0.1201610000 0 O0_0 O 0.6020737767 0.6425953393 0.1199444952 O1 -0.3770620000 2 O1_0 O 0.6040112816 0.4659632393 0.2062582095 O1 -0.3770620000 2 C5_0 C 0.4038519372 0.7868029967 0.3216729848 C3 -0.1201610000 2 H4_0 H 0.5467505676 0.7972586593 0.1912663629 H 0.1201610000 0 H6_0 H 0.2617626557 0.7421744051 0.4566253981 H 0.1201610000 0 H5_0 H 0.4067198781 0.8848946008 0.3117135870 H 0.1201610000 0 N2_1 N -0.1208963611 0.4268708830 0.3712465106 N -0.4826460000 1 C0_1 C -0.0410970442 0.3967054713 0.3127421214 C2 0.5043514000 1 C9_1 C 0.0570749502 0.3610649990 0.2426666861 C3 -0.4854364000 2 C8_1 C 0.1241398633 0.4399915745 0.1598499055 C3 0.4517458000 2 C10_1 C 0.0989728522 0.2424317616 0.2473717885 C3 -0.1193350000 2 S0_1 S 0.2369904992 0.3648414597 0.0913449252 S2 -0.0456008000 3 N0_1 N 0.1022541793 0.5589179320 0.1411610749 N -0.5066723000 2 C11_1 C 0.1946571173 0.2293054569 0.1706188084 C3 0.0995224000 2 H8_1 H 0.0554701383 0.1694011022 0.3059707886 H 0.1201610000 0 C2_1 C 0.1464076666 0.6481702845 0.0653452801 C3 0.4659746000 2 H0_1 H 0.0361404073 0.5904517352 0.1920103480 H 0.3325750000 0 C1_1 C 0.2532934679 0.1182656875 0.1485133343 C4 -0.1639421000 3 C3_1 C 0.0958881447 0.7650042340 0.0644752472 C3 -0.3694294000 2 C7_1 C 0.2375954182 0.6319619697 -0.0147799757 C3 -0.1393062000 2 H1_1 H 0.3303759609 0.1377830234 0.0815955209 H 0.0677642000 0 H2_1 H 0.3477600902 0.0840075369 0.1955441946 H 0.0677642000 0 H3_1 H 0.1271882542 0.0437640008 0.1514667506 H 0.0677642000 0 N1_1 N -0.0088711234 0.7901322741 0.1386976324 N 0.6580224000 2 C4_1 C 0.1433572063 0.8594489024 -0.0119847712 C3 -0.0094750000 2 C6_1 C 0.2793313310 0.7254995520 -0.0895084897 C3 -0.1201610000 2 H7_1 H 0.2759722130 0.5448465348 -0.0194335270 H 0.1201610000 0 O0_1 O -0.0375741392 0.7139848514 0.2127827138 O1 -0.3770620000 2 O1_1 O -0.0713280131 0.8868758550 0.1303829318 O1 -0.3770620000 2 C5_1 C 0.2349155845 0.8407271963 -0.0884381542 C3 -0.1201610000 2 H4_1 H 0.1050782268 0.9470375646 -0.0096515845 H 0.1201610000 0 H6_1 H 0.3472491105 0.7083644789 -0.1499996375 H 0.1201610000 0 H5_1 H 0.2697459857 0.9133263489 -0.1478523228 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_804 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5121657251 _cell_length_b 20.0286701655 _cell_length_c 15.8073873261 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6830206246 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7228892973 0.0728762770 0.0786797186 S2 -0.0456008000 3 C8_0 C -0.6048069405 0.0808670367 0.1718197323 C3 0.4517458000 2 C11_0 C -0.6786107199 -0.0120775698 0.0710508456 C3 0.0995224000 2 N0_0 N -0.5934244641 0.1371620560 0.2212798660 N -0.5066723000 2 C9_0 C -0.5338040313 0.0189683239 0.1954306498 C3 -0.4854364000 2 C1_0 C -0.7540964457 -0.0512418566 -0.0003181005 C4 -0.1639421000 3 C10_0 C -0.5767097139 -0.0332393861 0.1373530915 C3 -0.1193350000 2 C2_0 C -0.6268825999 0.2025554467 0.2012702745 C3 0.4659746000 2 H0_0 H -0.5671024870 0.1310597782 0.2850112871 H 0.3325750000 0 C0_0 C -0.4362405425 0.0110852030 0.2705340662 C2 0.5043514000 1 H1_0 H -0.8935490616 -0.0648562758 0.0128532076 H 0.0677642000 0 H2_0 H -0.6779210418 -0.0973889168 -0.0096955622 H 0.0677642000 0 H3_0 H -0.7527131539 -0.0230994135 -0.0598084135 H 0.0677642000 0 H8_0 H -0.5306891201 -0.0844432254 0.1442917947 H 0.1201610000 0 C3_0 C -0.6401814657 0.2525304318 0.2659347806 C3 -0.3694294000 2 C7_0 C -0.6465555952 0.2242159813 0.1168072442 C3 -0.1393062000 2 N2_0 N -0.3571858372 0.0061652183 0.3338901484 N -0.4826460000 1 N1_0 N -0.6101439954 0.2383561025 0.3535624416 N 0.6580224000 2 C4_0 C -0.6837732979 0.3188316016 0.2453306267 C3 -0.0094750000 2 C6_0 C -0.6842192674 0.2900616077 0.0978148448 C3 -0.1201610000 2 H7_0 H -0.6247248405 0.1894526836 0.0649276891 H 0.1201610000 0 O0_0 O -0.5721101433 0.1791393763 0.3755891428 O1 -0.3770620000 2 O1_0 O -0.6211257268 0.2842751026 0.4064381200 O1 -0.3770620000 2 C5_0 C -0.7075309889 0.3377600857 0.1622001049 C3 -0.1201610000 2 H4_0 H -0.7006238395 0.3542819813 0.2968864134 H 0.1201610000 0 H6_0 H -0.6916130627 0.3043690740 0.0313966697 H 0.1201610000 0 H5_0 H -0.7392216827 0.3894502950 0.1471948858 H 0.1201610000 0 O1_1 O -1.1275909872 0.1363861886 0.1604958118 O1 -0.3770620000 2 N1_1 N -1.1515800203 0.1933744414 0.1935503951 N 0.6580224000 2 O0_1 O -1.2042236695 0.2418225021 0.1505048679 O1 -0.3770620000 2 C3_1 C -1.1171432860 0.2023454721 0.2818759793 C3 -0.3694294000 2 C2_1 C -1.0426893948 0.1507179562 0.3338457970 C3 0.4659746000 2 C4_1 C -1.1584584868 0.2653136853 0.3161420718 C3 -0.0094750000 2 N0_1 N -1.0030087295 0.0894241482 0.3003943148 N -0.5066723000 2 C7_1 C -1.0149819366 0.1668531764 0.4198373908 C3 -0.1393062000 2 C5_1 C -1.1285595080 0.2791810548 0.4002380752 C3 -0.1201610000 2 H4_1 H -1.2161721242 0.3023149152 0.2742038032 H 0.1201610000 0 C8_1 C -0.9269801086 0.0337162962 0.3356478279 C3 0.4517458000 2 H0_1 H -1.0455707444 0.0856201862 0.2383872495 H 0.3325750000 0 C6_1 C -1.0569080506 0.2290965142 0.4521527635 C3 -0.1201610000 2 H7_1 H -0.9649196261 0.1288151130 0.4626201731 H 0.1201610000 0 H5_1 H -1.1604011930 0.3280672280 0.4259914952 H 0.1201610000 0 S0_1 S -0.8047771611 0.0304769849 0.4279501577 S2 -0.0456008000 3 C9_1 C -0.9307141366 -0.0296116138 0.2976982001 C3 -0.4854364000 2 H6_1 H -1.0375865466 0.2388507587 0.5192920572 H 0.1201610000 0 C11_1 C -0.7579508719 -0.0540019911 0.4165498172 C3 0.0995224000 2 C0_1 C -1.0180961081 -0.0428484894 0.2208430981 C2 0.5043514000 1 C10_1 C -0.8351521566 -0.0786676906 0.3448818048 C3 -0.1193350000 2 C1_1 C -0.6390318738 -0.0884678006 0.4775749857 C4 -0.1639421000 3 N2_1 N -1.0910596167 -0.0543431498 0.1571483306 N -0.4826460000 1 H8_1 H -0.8250012923 -0.1308915582 0.3265942391 H 0.1201610000 0 H1_1 H -0.4996391080 -0.0741716817 0.4658494510 H 0.0677642000 0 H2_1 H -0.6494227291 -0.1426856149 0.4696729478 H 0.0677642000 0 H3_1 H -0.6696146289 -0.0756934121 0.5435450324 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_805 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3457798375 _cell_length_b 3.8689700448 _cell_length_c 37.4744497984 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.4358536065 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4396810850 0.8505342551 0.1354806368 S2 -0.0456008000 3 C8_0 C -0.2390049505 0.7216458756 0.1469859446 C3 0.4517458000 2 C11_0 C -0.4502627877 0.9664705654 0.1797972528 C3 0.0995224000 2 N0_0 N -0.1386093620 0.6133246875 0.1237644910 N -0.5066723000 2 C9_0 C -0.1837914767 0.7653668273 0.1843201181 C3 -0.4854364000 2 C1_0 C -0.6047777818 1.1035705168 0.1888285314 C4 -0.1639421000 3 C10_0 C -0.3048261902 0.9064166134 0.2024923826 C3 -0.1193350000 2 C2_0 C -0.1723792199 0.4874514996 0.0891378896 C3 0.4659746000 2 H0_0 H -0.0143439341 0.6264119264 0.1333181540 H 0.3325750000 0 C0_0 C -0.0258330759 0.6666351455 0.2013239923 C2 0.5043514000 1 H1_0 H -0.6882357187 0.8952140699 0.1935122045 H 0.0677642000 0 H2_0 H -0.6703224178 1.2696038740 0.1672820653 H 0.0677642000 0 H3_0 H -0.5777881903 1.2570936256 0.2137939785 H 0.0677642000 0 H8_0 H -0.2812237781 0.9612556634 0.2314709538 H 0.1201610000 0 C3_0 C -0.0431265409 0.4066704372 0.0698352637 C3 -0.3694294000 2 C7_0 C -0.3333989803 0.4248110252 0.0706466894 C3 -0.1393062000 2 N2_0 N 0.1055037189 0.5768704532 0.2144681127 N -0.4826460000 1 N1_0 N 0.1254178687 0.4559143767 0.0851183489 N 0.6580224000 2 C4_0 C -0.0780753191 0.2772374448 0.0342006025 C3 -0.0094750000 2 C6_0 C -0.3639689693 0.2947387768 0.0357557966 C3 -0.1201610000 2 H7_0 H -0.4359542347 0.4721403513 0.0842379032 H 0.1201610000 0 O0_0 O 0.1629238959 0.5805369552 0.1168773256 O1 -0.3770620000 2 O1_0 O 0.2321297066 0.3784187628 0.0670153838 O1 -0.3770620000 2 C5_0 C -0.2365104786 0.2227621969 0.0168722798 C3 -0.1201610000 2 H4_0 H 0.0248481847 0.2260970580 0.0208899059 H 0.1201610000 0 H6_0 H -0.4901998428 0.2484542246 0.0230079442 H 0.1201610000 0 H5_0 H -0.2615662092 0.1268715829 -0.0109232584 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_806 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2061303759 _cell_length_b 11.8717240973 _cell_length_c 13.6366154296 _cell_angle_alpha 113.6775963627 _cell_angle_beta 78.9849110252 _cell_angle_gamma 95.6895895990 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1993820527 0.5187036167 0.8909502150 S2 -0.0456008000 3 C8_0 C 0.4073951540 0.4834940315 0.8588199264 C3 0.4517458000 2 C11_0 C 0.2363915946 0.6670829294 0.9820138188 C3 0.0995224000 2 N0_0 N 0.4766075003 0.3721162444 0.7923759552 N -0.5066723000 2 C9_0 C 0.5020896890 0.5859472291 0.9156039624 C3 -0.4854364000 2 C1_0 C 0.0980200530 0.7534611561 1.0426802870 C4 -0.1639421000 3 C10_0 C 0.4023261994 0.6887919269 0.9854536283 C3 -0.1193350000 2 C2_0 C 0.4075513362 0.2598792307 0.7372593283 C3 0.4659746000 2 H0_0 H 0.6035792552 0.3669620307 0.7865295294 H 0.3325750000 0 C0_0 C 0.6757636908 0.5844188307 0.9057400727 C2 0.5043514000 1 H1_0 H -0.0035859498 0.7120893850 1.0831764083 H 0.0677642000 0 H2_0 H 0.0446236732 0.7817313232 0.9882057821 H 0.0677642000 0 H3_0 H 0.1453245382 0.8352087023 1.1051010466 H 0.0677642000 0 H8_0 H 0.4536111420 0.7764155046 1.0358951738 H 0.1201610000 0 C3_0 C 0.5076680498 0.1523029215 0.6871686392 C3 -0.3694294000 2 C7_0 C 0.2378109804 0.2421404621 0.7266673040 C3 -0.1393062000 2 N2_0 N 0.8202709690 0.5817365155 0.8971452839 N -0.4826460000 1 N1_0 N 0.6806240666 0.1557728737 0.6927346240 N 0.6580224000 2 C4_0 C 0.4369345497 0.0362863090 0.6316235776 C3 -0.0094750000 2 C6_0 C 0.1708499867 0.1271153544 0.6719558289 C3 -0.1201610000 2 H7_0 H 0.1574265181 0.3208158410 0.7592786149 H 0.1201610000 0 O0_0 O 0.7539321131 0.2585411460 0.7359819213 O1 -0.3770620000 2 O1_0 O 0.7566935829 0.0570489557 0.6555573154 O1 -0.3770620000 2 C5_0 C 0.2703665433 0.0227201663 0.6238815867 C3 -0.1201610000 2 H4_0 H 0.5179516164 -0.0420989536 0.5946857308 H 0.1201610000 0 H6_0 H 0.0391681159 0.1185702471 0.6659571119 H 0.1201610000 0 H5_0 H 0.2187754215 -0.0679867050 0.5802215540 H 0.1201610000 0 H7_1 H 0.3549153683 0.5597957474 0.6413493160 H 0.1201610000 0 C7_1 C 0.2772677090 0.4817361489 0.6002275205 C3 -0.1393062000 2 C2_1 C 0.1032628824 0.4937568069 0.6168078709 C3 0.4659746000 2 C6_1 C 0.3532305065 0.3720995440 0.5321668839 C3 -0.1201610000 2 N0_1 N 0.0241224973 0.6017314081 0.6801165801 N -0.5066723000 2 C3_1 C 0.0090364376 0.3853841864 0.5615512836 C3 -0.3694294000 2 C5_1 C 0.2594644922 0.2678666496 0.4769210321 C3 -0.1201610000 2 H6_1 H 0.4875712059 0.3671400681 0.5231880685 H 0.1201610000 0 C8_1 C 0.0807175486 0.7172166140 0.7391297605 C3 0.4517458000 2 H0_1 H -0.1034958909 0.5896552589 0.6839735817 H 0.3325750000 0 N1_1 N -0.1682238389 0.3839113508 0.5709572697 N 0.6580224000 2 C4_1 C 0.0891097776 0.2749744204 0.4927359290 C3 -0.0094750000 2 H5_1 H 0.3185641346 0.1818161088 0.4223249488 H 0.1201610000 0 S0_1 S 0.2833636730 0.7626893258 0.7577303795 S2 -0.0456008000 3 C9_1 C -0.0252448090 0.8171738988 0.7965418365 C3 -0.4854364000 2 O0_1 O -0.2478718299 0.4801657629 0.6326273795 O1 -0.3770620000 2 O1_1 O -0.2418874058 0.2877444323 0.5175184920 O1 -0.3770620000 2 H4_1 H 0.0128033309 0.1957193358 0.4521821605 H 0.1201610000 0 C11_1 C 0.2288981250 0.9132071792 0.8415274861 C3 0.0995224000 2 C0_1 C -0.1981663499 0.8102825920 0.7987448533 C2 0.5043514000 1 C10_1 C 0.0619352285 0.9273778580 0.8533883163 C3 -0.1193350000 2 C1_1 C 0.3545990352 1.0083748588 0.8914589217 C4 -0.1639421000 3 N2_1 N -0.3421848638 0.8070267764 0.8019651095 N -0.4826460000 1 H8_1 H 0.0010447429 1.0143385282 0.9018642013 H 0.1201610000 0 H1_1 H 0.4665803577 1.0071445882 0.8323329600 H 0.0677642000 0 H2_1 H 0.3944227539 0.9945074078 0.9582903613 H 0.0677642000 0 H3_1 H 0.2992377391 1.0994567182 0.9246453813 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_807 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2438737865 _cell_length_b 11.9789760638 _cell_length_c 14.6798523959 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.2232817605 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1908672525 0.5825694477 -0.6952140789 S2 -0.0456008000 3 C8_0 C -0.2037067157 0.5121199950 -0.5908108688 C3 0.4517458000 2 C11_0 C -0.0900299365 0.4693106783 -0.7684595724 C3 0.0995224000 2 N0_0 N -0.2756514147 0.5513116279 -0.4984889144 N -0.5066723000 2 C9_0 C -0.1290383169 0.4035987045 -0.6132358380 C3 -0.4854364000 2 C1_0 C -0.0441332280 0.4790601372 -0.8746830051 C4 -0.1639421000 3 C10_0 C -0.0666818493 0.3809117771 -0.7142371382 C3 -0.1193350000 2 C2_0 C -0.3592513086 0.6511438210 -0.4619687111 C3 0.4659746000 2 H0_0 H -0.2683672889 0.4979876592 -0.4439917548 H 0.3325750000 0 C0_0 C -0.1162375282 0.3290892242 -0.5412324771 C2 0.5043514000 1 H1_0 H 0.0720381533 0.5404606825 -0.9059400678 H 0.0677642000 0 H2_0 H -0.1726227247 0.5057875175 -0.8934849049 H 0.0677642000 0 H3_0 H 0.0013521134 0.3976077228 -0.9084645644 H 0.0677642000 0 H8_0 H -0.0077660697 0.3008184064 -0.7450726194 H 0.1201610000 0 C3_0 C -0.4160085820 0.6723050018 -0.3603886004 C3 -0.3694294000 2 C7_0 C -0.3950878173 0.7372418113 -0.5197031278 C3 -0.1393062000 2 N2_0 N -0.1054567137 0.2709212385 -0.4789431473 N -0.4826460000 1 N1_0 N -0.3864075847 0.5927560680 -0.2937388971 N 0.6580224000 2 C4_0 C -0.5063146008 0.7732744762 -0.3214645388 C3 -0.0094750000 2 C6_0 C -0.4834297422 0.8361171406 -0.4799975433 C3 -0.1201610000 2 H7_0 H -0.3575959436 0.7266418161 -0.5969910689 H 0.1201610000 0 O0_0 O -0.4241393689 0.6194673104 -0.2074660544 O1 -0.3770620000 2 O1_0 O -0.3209344551 0.4965118103 -0.3234614685 O1 -0.3770620000 2 C5_0 C -0.5405537380 0.8551186789 -0.3803531674 C3 -0.1201610000 2 H4_0 H -0.5513987260 0.7844837266 -0.2438638198 H 0.1201610000 0 H6_0 H -0.5108020601 0.8984008792 -0.5282008781 H 0.1201610000 0 H5_0 H -0.6108407227 0.9326309583 -0.3488043267 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_808 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.3585654272 _cell_length_b 3.8423952075 _cell_length_c 20.9038072233 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.8115267860 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7264936974 0.5448955817 0.1758590792 S2 -0.0456008000 3 C8_0 C -0.9339548817 0.6955516331 0.1952563946 C3 0.4517458000 2 C11_0 C -0.7844378341 0.6503981527 0.0949028381 C3 0.0995224000 2 N0_0 N -0.9935430214 0.6592388883 0.2545683162 N -0.5066723000 2 C9_0 C -1.0428613196 0.8254590628 0.1405283672 C3 -0.4854364000 2 C1_0 C -0.6544788021 0.5869383133 0.0473287320 C4 -0.1639421000 3 C10_0 C -0.9560259215 0.7943877054 0.0836763472 C3 -0.1193350000 2 C2_0 C -0.8919323455 0.6641491476 0.3147533200 C3 0.4659746000 2 H0_0 H -1.1296099842 0.5977510073 0.2558609464 H 0.3325750000 0 C0_0 C -1.2144796646 0.9835269321 0.1431625076 C2 0.5043514000 1 H1_0 H -0.7073606724 0.7067572332 0.0008205665 H 0.0677642000 0 H2_0 H -0.6347459597 0.3076634753 0.0396229784 H 0.0677642000 0 H3_0 H -0.5188897195 0.6971744231 0.0641588441 H 0.0677642000 0 H8_0 H -1.0178888009 0.8844313401 0.0363765735 H 0.1201610000 0 C3_0 C -0.9678377134 0.5433828524 0.3702104756 C3 -0.3694294000 2 C7_0 C -0.7103642063 0.7920622672 0.3249499930 C3 -0.1393062000 2 N2_0 N -1.3548915544 1.1229887047 0.1456672706 N -0.4826460000 1 N1_0 N -1.1491665867 0.3989549877 0.3655455982 N 0.6580224000 2 C4_0 C -0.8648832732 0.5567828945 0.4319223145 C3 -0.0094750000 2 C6_0 C -0.6111820859 0.8038910934 0.3860988693 C3 -0.1201610000 2 H7_0 H -0.6487695440 0.8920106116 0.2841522279 H 0.1201610000 0 O0_0 O -1.2558641424 0.4224191428 0.3129065654 O1 -0.3770620000 2 O1_0 O -1.1971483848 0.2494666309 0.4135295995 O1 -0.3770620000 2 C5_0 C -0.6883646303 0.6870205712 0.4401298384 C3 -0.1201610000 2 H4_0 H -0.9283684713 0.4655382811 0.4728276061 H 0.1201610000 0 H6_0 H -0.4732635255 0.9137222576 0.3918411747 H 0.1201610000 0 H5_0 H -0.6120208049 0.7037598006 0.4884193817 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_809 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 38.9998796627 _cell_length_b 3.9034407104 _cell_length_c 15.6073966624 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.2123655684 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4090092581 0.2995379567 -0.6265285623 S2 -0.0456008000 3 C8_0 C -0.3996063812 0.1939090053 -0.7281546068 C3 0.4517458000 2 C11_0 C -0.4513557060 0.1508336969 -0.6497900318 C3 0.0995224000 2 N0_0 N -0.3694446648 0.2536662002 -0.7612295896 N -0.5066723000 2 C9_0 C -0.4285355938 0.0425473972 -0.7777919578 C3 -0.4854364000 2 C1_0 C -0.4753088509 0.1681675810 -0.5835544044 C4 -0.1639421000 3 C10_0 C -0.4576550364 0.0219991004 -0.7320918426 C3 -0.1193350000 2 C2_0 C -0.3386602923 0.3980369189 -0.7258995890 C3 0.4659746000 2 H0_0 H -0.3695360551 0.1968671122 -0.8262568042 H 0.3325750000 0 C0_0 C -0.4277082582 -0.0768795629 -0.8625986983 C2 0.5043514000 1 H1_0 H -0.4999054329 0.0429319611 -0.6086899027 H 0.0677642000 0 H2_0 H -0.4808406589 0.4336171140 -0.5665446524 H 0.0677642000 0 H3_0 H -0.4640576002 0.0386254681 -0.5235776834 H 0.0677642000 0 H8_0 H -0.4823349845 -0.0897595477 -0.7595238499 H 0.1201610000 0 C3_0 C -0.3125837010 0.4694709343 -0.7797198256 C3 -0.3694294000 2 C7_0 C -0.3307334701 0.4830849676 -0.6372840768 C3 -0.1393062000 2 N2_0 N -0.4260602462 -0.1776993118 -0.9326275644 N -0.4826460000 1 N1_0 N -0.3163485977 0.3775105330 -0.8697280286 N 0.6580224000 2 C4_0 C -0.2813576181 0.6289112390 -0.7451320716 C3 -0.0094750000 2 C6_0 C -0.2995753613 0.6358227665 -0.6044344157 C3 -0.1201610000 2 H7_0 H -0.3487809490 0.4210630194 -0.5924973814 H 0.1201610000 0 O0_0 O -0.2928832185 0.4542031380 -0.9128643100 O1 -0.3770620000 2 O1_0 O -0.3430759751 0.2154590463 -0.9033584114 O1 -0.3770620000 2 C5_0 C -0.2747174179 0.7128320178 -0.6584305360 C3 -0.1201610000 2 H4_0 H -0.2625884498 0.6815335799 -0.7886213021 H 0.1201610000 0 H6_0 H -0.2947522329 0.6969234461 -0.5356096018 H 0.1201610000 0 H5_0 H -0.2503844823 0.8363839620 -0.6330553847 H 0.1201610000 0 H5_1 H -0.2331782629 0.2452878587 -0.5190179995 H 0.1201610000 0 C5_1 C -0.2114832893 0.1432947139 -0.4747133224 C3 -0.1201610000 2 C4_1 C -0.2110027771 0.1749892879 -0.3864846837 C3 -0.0094750000 2 C6_1 C -0.1834092713 -0.0142847689 -0.5060072368 C3 -0.1201610000 2 C3_1 C -0.1831433971 0.0458703375 -0.3283742244 C3 -0.3694294000 2 H4_1 H -0.2320122715 0.3007660793 -0.3600284121 H 0.1201610000 0 C7_1 C -0.1558659768 -0.1459219552 -0.4498554163 C3 -0.1393062000 2 H6_1 H -0.1829515732 -0.0340705843 -0.5754320901 H 0.1201610000 0 N1_1 N -0.1842057549 0.1074922549 -0.2380731408 N 0.6580224000 2 C2_1 C -0.1548180996 -0.1272995470 -0.3592297675 C3 0.4659746000 2 H7_1 H -0.1349708066 -0.2670496703 -0.4778577010 H 0.1201610000 0 O0_1 O -0.1608945247 -0.0197368393 -0.1821000519 O1 -0.3770620000 2 O1_1 O -0.2078666574 0.2886637949 -0.2163414112 O1 -0.3770620000 2 N0_1 N -0.1285085271 -0.2636693940 -0.3013588209 N -0.5066723000 2 C8_1 C -0.0984360218 -0.4267863695 -0.3131645974 C3 0.4517458000 2 H0_1 H -0.1326828757 -0.2216319113 -0.2380148223 H 0.3325750000 0 S0_1 S -0.0840098239 -0.5081451899 -0.4105614212 S2 -0.0456008000 3 C9_1 C -0.0744729424 -0.5510094807 -0.2443127712 C3 -0.4854364000 2 C11_1 C -0.0459515460 -0.6962972975 -0.3611308969 C3 0.0995224000 2 C0_1 C -0.0793122743 -0.5223023610 -0.1569879458 C2 0.5043514000 1 C10_1 C -0.0448340468 -0.7036054456 -0.2731533547 C3 -0.1193350000 2 C1_1 C -0.0197801165 -0.8205016165 -0.4147162409 C4 -0.1639421000 3 N2_1 N -0.0832621320 -0.4961626165 -0.0842548297 N -0.4826460000 1 H8_1 H -0.0236946498 -0.8195988415 -0.2297577915 H 0.1201610000 0 H1_1 H -0.0007485677 -0.9837845040 -0.3756006900 H 0.0677642000 0 H2_1 H -0.0055327067 -0.6067671078 -0.4392348427 H 0.0677642000 0 H3_1 H -0.0320712012 -0.9666569013 -0.4709612622 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_810 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 44.3470570212 _cell_length_b 6.5648577655 _cell_length_c 8.3434300597 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1667594028 0.8810102414 0.9065275971 S2 -0.0456008000 3 C8_0 C 0.1454853353 0.8885381641 1.0794363476 C3 0.4517458000 2 C11_0 C 0.2005869419 0.8695157878 1.0114110339 C3 0.0995224000 2 N0_0 N 0.1147663950 0.9017150336 1.0925391271 N -0.5066723000 2 C9_0 C 0.1644120312 0.8812830190 1.2145201256 C3 -0.4854364000 2 C1_0 C 0.2298461243 0.8598201291 0.9233152855 C4 -0.1639421000 3 C10_0 C 0.1956126193 0.8711150084 1.1731517084 C3 -0.1193350000 2 C2_0 C 0.0923021985 0.9128061431 0.9801042841 C3 0.4659746000 2 H0_0 H 0.1059930580 0.9071471535 1.2077992333 H 0.3325750000 0 C0_0 C 0.1527712169 0.8840826528 1.3713731707 C2 0.5043514000 1 H1_0 H 0.2484700752 0.8502596716 1.0096768557 H 0.0677642000 0 H2_0 H 0.2333818405 0.9959447659 0.8485744579 H 0.0677642000 0 H3_0 H 0.2310653929 0.7253994951 0.8447492856 H 0.0677642000 0 H8_0 H 0.2135584112 0.8648550634 1.2618342079 H 0.1201610000 0 C3_0 C 0.0613976848 0.9299183312 1.0298340102 C3 -0.3694294000 2 C7_0 C 0.0979125871 0.9088148892 0.8138538165 C3 -0.1393062000 2 N2_0 N 0.1420085806 0.8860773455 1.4995736014 N -0.4826460000 1 N1_0 N 0.0525200980 0.9285538790 1.1948650466 N 0.6580224000 2 C4_0 C 0.0382070124 0.9492464398 0.9154980782 C3 -0.0094750000 2 C6_0 C 0.0748092133 0.9260262902 0.7037634035 C3 -0.1201610000 2 H7_0 H 0.1206660223 0.8926747946 0.7672605761 H 0.1201610000 0 O0_0 O 0.0252146573 0.9314078879 1.2302182458 O1 -0.3770620000 2 O1_0 O 0.0726532007 0.9230895542 1.3030120224 O1 -0.3770620000 2 C5_0 C 0.0447292010 0.9483988325 0.7536583871 C3 -0.1201610000 2 H4_0 H 0.0151469790 0.9658187610 0.9576197868 H 0.1201610000 0 H6_0 H 0.0802239192 0.9231203355 0.5765452381 H 0.1201610000 0 H5_0 H 0.0266121425 0.9655983295 0.6666803240 H 0.1201610000 0 H6_1 H 0.1690185200 1.3788079057 0.8196194360 H 0.1201610000 0 C6_1 C 0.1743899316 1.3778717664 0.6923257745 C3 -0.1201610000 2 C5_1 C 0.2046031314 1.3685421911 0.6421105459 C3 -0.1201610000 2 C7_1 C 0.1511359464 1.3856061284 0.5824861892 C3 -0.1393062000 2 C4_1 C 0.2110547115 1.3674321609 0.4801671847 C3 -0.0094750000 2 H5_1 H 0.2228921302 1.3622675352 0.7289620977 H 0.1201610000 0 C2_1 C 0.1567172233 1.3845293601 0.4161725451 C3 0.4659746000 2 H7_1 H 0.1282900253 1.3917853029 0.6292865197 H 0.1201610000 0 C3_1 C 0.1876743393 1.3751962378 0.3660557016 C3 -0.3694294000 2 H4_1 H 0.2342151470 1.3607209308 0.4378632149 H 0.1201610000 0 N0_1 N 0.1341757855 1.3919412498 0.3039820594 N -0.5066723000 2 N1_1 N 0.1964229345 1.3738633157 0.2007935918 N 0.6580224000 2 C8_1 C 0.1035036176 1.4088555804 0.3173891069 C3 0.4517458000 2 H0_1 H 0.1429289179 1.3873864697 0.1886284259 H 0.3325750000 0 O0_1 O 0.2236896454 1.3707924524 0.1648186787 O1 -0.3770620000 2 O1_1 O 0.1761944103 1.3761779312 0.0930448712 O1 -0.3770620000 2 S0_1 S 0.0824025757 1.4251976451 0.4904846329 S2 -0.0456008000 3 C9_1 C 0.0845154672 1.4158503954 0.1825307075 C3 -0.4854364000 2 C11_1 C 0.0485712588 1.4408940711 0.3860548516 C3 0.0995224000 2 C0_1 C 0.0960947031 1.4099963736 0.0255865854 C2 0.5043514000 1 C10_1 C 0.0534002563 1.4331998442 0.2242723170 C3 -0.1193350000 2 C1_1 C 0.0195746407 1.4666229196 0.4745304662 C4 -0.1639421000 3 N2_1 N 0.1068548938 1.4064907725 -0.1026065491 N -0.4826460000 1 H8_1 H 0.0354212829 1.4409672437 0.1358425046 H 0.1201610000 0 H1_1 H 0.0164523345 1.3496128524 0.5674811244 H 0.0677642000 0 H2_1 H 0.0184588089 1.6167947141 0.5329787957 H 0.0677642000 0 H3_1 H 0.0006500919 1.4555632341 0.3901741583 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_811 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.9305255179 _cell_length_b 11.8634322920 _cell_length_c 12.7456939240 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2157501894 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9652267240 0.5136360723 -0.0285891714 S2 -0.0456008000 3 C8_0 C -0.8064658621 0.6099247962 0.0607096729 C3 0.4517458000 2 C11_0 C -0.8869263315 0.3994714454 0.0539536492 C3 0.0995224000 2 N0_0 N -0.7740017655 0.7241810017 0.0486479935 N -0.5066723000 2 C9_0 C -0.6956760823 0.5542132546 0.1517981710 C3 -0.4854364000 2 C1_0 C -0.9715725620 0.2828355455 0.0197280965 C4 -0.1639421000 3 C10_0 C -0.7440336932 0.4351550243 0.1462830811 C3 -0.1193350000 2 C2_0 C -0.8540873767 0.7958387680 -0.0318471320 C3 0.4659746000 2 H0_0 H -0.6541216528 0.7673369521 0.1094462792 H 0.3325750000 0 C0_0 C -0.5457492445 0.6127638547 0.2362051110 C2 0.5043514000 1 H1_0 H -0.8625975772 0.2216990015 0.0749615859 H 0.0677642000 0 H2_0 H -0.8697363195 0.2655891758 -0.0587717853 H 0.0677642000 0 H3_0 H -1.2471218320 0.2688469026 0.0151518288 H 0.0677642000 0 H8_0 H -0.6719079790 0.3779129827 0.2092504285 H 0.1201610000 0 C3_0 C -0.7546817333 0.9122344525 -0.0264398848 C3 -0.3694294000 2 C7_0 C -1.0328578574 0.7616565283 -0.1229416330 C3 -0.1393062000 2 N2_0 N -0.4195686854 0.6644836862 0.3043213111 N -0.4826460000 1 N1_0 N -0.5642939791 0.9572456656 0.0600629567 N 0.6580224000 2 C4_0 C -0.8334359708 0.9871345658 -0.1084056021 C3 -0.0094750000 2 C6_0 C -1.1093288998 0.8373754729 -0.2024049698 C3 -0.1201610000 2 H7_0 H -1.1193939397 0.6748679686 -0.1299272632 H 0.1201610000 0 O0_0 O -0.4962523364 0.8940449340 0.1380366752 O1 -0.3770620000 2 O1_0 O -0.4657221587 1.0569854032 0.0574634954 O1 -0.3770620000 2 C5_0 C -1.0109609221 0.9508722517 -0.1958278169 C3 -0.1201610000 2 H4_0 H -0.7498138179 1.0741022173 -0.1007762820 H 0.1201610000 0 H6_0 H -1.2529547178 0.8088908372 -0.2707823582 H 0.1201610000 0 H5_0 H -1.0798735978 1.0097196122 -0.2577729851 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_812 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.6926445417 _cell_length_b 8.4555433147 _cell_length_c 14.0921840116 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.6133179406 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4376323946 1.2799787244 0.6328032280 S2 -0.0456008000 3 C8_0 C 0.4611669792 1.1093145215 0.6367875326 C3 0.4517458000 2 C11_0 C 0.4022001704 1.1789325985 0.6520194720 C3 0.0995224000 2 N0_0 N 0.4938407885 1.0973633509 0.6249915083 N -0.5066723000 2 C9_0 C 0.4415751148 0.9774782226 0.6514066921 C3 -0.4854364000 2 C1_0 C 0.3714804927 1.2696941318 0.6620769337 C4 -0.1639421000 3 C10_0 C 0.4082001735 1.0197656907 0.6598250849 C3 -0.1193350000 2 C2_0 C 0.5171807803 1.2110495955 0.6154719806 C3 0.4659746000 2 H0_0 H 0.5035791454 0.9844628820 0.6219555491 H 0.3325750000 0 C0_0 C 0.4538600304 0.8211869091 0.6557258184 C2 0.5043514000 1 H1_0 H 0.3662970901 1.3645181856 0.6082286291 H 0.0677642000 0 H2_0 H 0.3738007940 1.3240304507 0.7338544989 H 0.0677642000 0 H3_0 H 0.3497824611 1.1910655621 0.6526414744 H 0.0677642000 0 H8_0 H 0.3895812078 0.9333785479 0.6721072379 H 0.1201610000 0 C3_0 C 0.5500495608 1.1662363177 0.6011731558 C3 -0.3694294000 2 C7_0 C 0.5107828524 1.3746379048 0.6206544773 C3 -0.1393062000 2 N2_0 N 0.4642597350 0.6918444527 0.6579367997 N -0.4826460000 1 N1_0 N 0.5605861178 1.0047549086 0.5994536995 N 0.6580224000 2 C4_0 C 0.5737390312 1.2821446538 0.5885039764 C3 -0.0094750000 2 C6_0 C 0.5345721961 1.4864118567 0.6086904079 C3 -0.1201610000 2 H7_0 H 0.4870623455 1.4181502701 0.6358579018 H 0.1201610000 0 O0_0 O 0.5899864349 0.9740666430 0.5915027598 O1 -0.3770620000 2 O1_0 O 0.5397755785 0.8951345338 0.6064064752 O1 -0.3770620000 2 C5_0 C 0.5661177625 1.4408818811 0.5906766342 C3 -0.1201610000 2 H4_0 H 0.5980775997 1.2426424945 0.5762634246 H 0.1201610000 0 H6_0 H 0.5284510889 1.6111151157 0.6138972277 H 0.1201610000 0 H5_0 H 0.5843425267 1.5292818101 0.5782660121 H 0.1201610000 0 H2_1 H 0.3788716404 1.6099653467 0.7279301685 H 0.0677642000 0 C1_1 C 0.3662137732 1.6646703321 0.7828250245 C4 -0.1639421000 3 C11_1 C 0.3346783295 1.7449279057 0.7393343842 C3 0.0995224000 2 H1_1 H 0.3617380930 1.5720446029 0.8338665292 H 0.0677642000 0 H3_1 H 0.3832591359 1.7515948340 0.8226749906 H 0.0677642000 0 S0_1 S 0.2997356687 1.6368652430 0.6888071715 S2 -0.0456008000 3 C10_1 C 0.3281133596 1.9033982453 0.7335889160 C3 -0.1193350000 2 C8_1 C 0.2759992949 1.8048853270 0.6587226423 C3 0.4517458000 2 C9_1 C 0.2950688835 1.9401833007 0.6875224917 C3 -0.4854364000 2 H8_1 H 0.3460917124 1.9923234396 0.7641978815 H 0.1201610000 0 N0_1 N 0.2433301291 1.8122776125 0.6151247405 N -0.5066723000 2 C0_1 C 0.2826544122 2.0953116103 0.6737835497 C2 0.5043514000 1 C2_1 C 0.2202065867 1.6966398253 0.5862640807 C3 0.4659746000 2 H0_1 H 0.2327535458 1.9240004074 0.6058805384 H 0.3325750000 0 N2_1 N 0.2726356860 2.2250219446 0.6626422763 N -0.4826460000 1 C3_1 C 0.1860921659 1.7380179440 0.5512577014 C3 -0.3694294000 2 C7_1 C 0.2280997583 1.5338970767 0.5890457878 C3 -0.1393062000 2 N1_1 N 0.1746933607 1.8981730986 0.5423974562 N 0.6580224000 2 C4_1 C 0.1619624903 1.6197165963 0.5247876502 C3 -0.0094750000 2 C6_1 C 0.2039480864 1.4197803313 0.5625462907 C3 -0.1201610000 2 H7_1 H 0.2534654837 1.4932131564 0.6130295669 H 0.1201610000 0 O0_1 O 0.1953512749 2.0100055961 0.5645985247 O1 -0.3770620000 2 O1_1 O 0.1445174038 1.9258432114 0.5130330931 O1 -0.3770620000 2 C5_1 C 0.1705184090 1.4618280554 0.5314119674 C3 -0.1201610000 2 H4_1 H 0.1364388039 1.6564199886 0.4993488048 H 0.1201610000 0 H6_1 H 0.2112596030 1.2957854603 0.5670084576 H 0.1201610000 0 H5_1 H 0.1514457352 1.3716843825 0.5133238018 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_813 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 38.3581211338 _cell_length_b 3.9094807510 _cell_length_c 16.1241806179 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.4893402161 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3911757382 0.5502144021 -0.0544917146 S2 -0.0456008000 3 C8_0 C -0.4005108962 0.7466826813 -0.1523853975 C3 0.4517458000 2 C11_0 C -0.4359272005 0.4961136874 -0.0519871813 C3 0.0995224000 2 N0_0 N -0.3764085867 0.8493180818 -0.2003232056 N -0.5066723000 2 C9_0 C -0.4373827239 0.7709423696 -0.1810526289 C3 -0.4854364000 2 C1_0 C -0.4467995892 0.3394219667 0.0231295832 C4 -0.1639421000 3 C10_0 C -0.4570713518 0.6245478067 -0.1236871025 C3 -0.1193350000 2 C2_0 C -0.3409758672 0.9225079737 -0.1780016457 C3 0.4659746000 2 H0_0 H -0.3859127245 0.8838726686 -0.2644749622 H 0.3325750000 0 C0_0 C -0.4526105844 0.9383798979 -0.2570815265 C2 0.5043514000 1 H1_0 H -0.4290052949 0.1313823209 0.0501532298 H 0.0677642000 0 H2_0 H -0.4737536407 0.2347710178 0.0043829513 H 0.0677642000 0 H3_0 H -0.4471734809 0.5285787413 0.0735050790 H 0.0677642000 0 H8_0 H -0.4859602465 0.6170255830 -0.1355061608 H 0.1201610000 0 C3_0 C -0.3207785409 1.0087361074 -0.2411554800 C3 -0.3694294000 2 C7_0 C -0.3223537261 0.9214440730 -0.0928270272 C3 -0.1393062000 2 N2_0 N -0.4648166000 1.0847804498 -0.3194683201 N -0.4826460000 1 N1_0 N -0.3361306599 1.0223333089 -0.3297312014 N 0.6580224000 2 C4_0 C -0.2842904312 1.0841057271 -0.2180533961 C3 -0.0094750000 2 C6_0 C -0.2864758210 0.9956024461 -0.0719503126 C3 -0.1201610000 2 H7_0 H -0.3364542846 0.8706068576 -0.0418734995 H 0.1201610000 0 O0_0 O -0.3691837602 0.9678133810 -0.3536872571 O1 -0.3770620000 2 O1_0 O -0.3167005396 1.0864587025 -0.3816499328 O1 -0.3770620000 2 C5_0 C -0.2668847303 1.0763495266 -0.1344999976 C3 -0.1201610000 2 H4_0 H -0.2704510409 1.1485032643 -0.2685946400 H 0.1201610000 0 H6_0 H -0.2735992065 0.9930663024 -0.0052873317 H 0.1201610000 0 H5_0 H -0.2385402902 1.1335815532 -0.1177766397 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_814 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 8.2876298410 _cell_length_b 3.8467703097 _cell_length_c 37.7637035349 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.1588917987 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0808761764 0.3486120081 0.3639351004 S2 -0.0456008000 3 C8_0 C -0.2827896919 0.2079718714 0.3524065739 C3 0.4517458000 2 C11_0 C -0.0750423683 0.4520284653 0.3194635103 C3 0.0995224000 2 N0_0 N -0.3807467871 0.1020233855 0.3757165775 N -0.5066723000 2 C9_0 C -0.3421409330 0.2387566412 0.3149445482 C3 -0.4854364000 2 C1_0 C 0.0795801944 0.5869162171 0.3103321498 C4 -0.1639421000 3 C10_0 C -0.2232836404 0.3817800230 0.2967194484 C3 -0.1193350000 2 C2_0 C -0.3415294479 -0.0192856979 0.4104332115 C3 0.4659746000 2 H0_0 H -0.5071374689 0.1126809320 0.3661188147 H 0.3325750000 0 C0_0 C -0.5005361245 0.1212324284 0.2978849084 C2 0.5043514000 1 H1_0 H 0.1619878356 0.3746400959 0.3058607306 H 0.0677642000 0 H2_0 H 0.1491109515 0.7537212608 0.3317774729 H 0.0677642000 0 H3_0 H 0.0500584016 0.7402248174 0.2853275542 H 0.0677642000 0 H8_0 H -0.2477285984 0.4254919119 0.2676259638 H 0.1201610000 0 C3_0 C -0.4685679123 -0.0988825417 0.4298524121 C3 -0.3694294000 2 C7_0 C -0.1765923946 -0.0785283211 0.4289649486 C3 -0.1393062000 2 N2_0 N -0.6314244418 0.0146596126 0.2844070902 N -0.4826460000 1 N1_0 N -0.6407500629 -0.0532906005 0.4145129475 N 0.6580224000 2 C4_0 C -0.4278664353 -0.2238466262 0.4656272700 C3 -0.0094750000 2 C6_0 C -0.1403969711 -0.2044771646 0.4639868521 C3 -0.1201610000 2 H7_0 H -0.0753766942 -0.0321616204 0.4153140964 H 0.1201610000 0 O0_0 O -0.6835472164 0.0652023103 0.3825195555 O1 -0.3770620000 2 O1_0 O -0.7452317116 -0.1281293500 0.4327975843 O1 -0.3770620000 2 C5_0 C -0.2656755339 -0.2751315588 0.4829773397 C3 -0.1201610000 2 H4_0 H -0.5294652381 -0.2741176441 0.4790085690 H 0.1201610000 0 H6_0 H -0.0113422159 -0.2485559076 0.4767425344 H 0.1201610000 0 H5_0 H -0.2360824170 -0.3675305220 0.5108749730 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_815 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.5154706855 _cell_length_b 15.5169721877 _cell_length_c 20.3339546176 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7498888890 0.6549952649 0.6582176577 S2 -0.0456008000 3 C8_0 C 0.7054813720 0.5473947474 0.6729687559 C3 0.4517458000 2 C11_0 C 0.6945137729 0.6462101045 0.5753865574 C3 0.0995224000 2 N0_0 N 0.7332662362 0.5029647751 0.7304241725 N -0.5066723000 2 C9_0 C 0.6475557649 0.5066772721 0.6151826046 C3 -0.4854364000 2 C1_0 C 0.7024341989 0.7217547206 0.5303184805 C4 -0.1639421000 3 C10_0 C 0.6439091106 0.5639245356 0.5602848207 C3 -0.1193350000 2 C2_0 C 0.7683259137 0.5314134598 0.7930508411 C3 0.4659746000 2 H0_0 H 0.7386539166 0.4363299544 0.7275398608 H 0.3325750000 0 C0_0 C 0.5916616279 0.4200995899 0.6140670162 C2 0.5043514000 1 H1_0 H 0.6207991431 0.7751200425 0.5489582008 H 0.0677642000 0 H2_0 H 0.6526223256 0.7023754701 0.4817866999 H 0.0677642000 0 H3_0 H 0.8386453454 0.7463081501 0.5250118115 H 0.0677642000 0 H8_0 H 0.6041912320 0.5447415566 0.5110557436 H 0.1201610000 0 C3_0 C 0.8298032374 0.4721802076 0.8421079596 C3 -0.3694294000 2 C7_0 C 0.7449954004 0.6180707065 0.8125010413 C3 -0.1393062000 2 N2_0 N 0.5402453920 0.3487631044 0.6143943222 N -0.4826460000 1 N1_0 N 0.8563875870 0.3821317652 0.8289557536 N 0.6580224000 2 C4_0 C 0.8658752240 0.5003768071 0.9064017184 C3 -0.0094750000 2 C6_0 C 0.7792609004 0.6442540305 0.8762712360 C3 -0.1201610000 2 H7_0 H 0.6944668110 0.6654765177 0.7777274216 H 0.1201610000 0 O0_0 O 0.9284216368 0.3362634289 0.8717411882 O1 -0.3770620000 2 O1_0 O 0.8056655288 0.3510399062 0.7745876089 O1 -0.3770620000 2 C5_0 C 0.8405014222 0.5854957139 0.9237867080 C3 -0.1201610000 2 H4_0 H 0.9115211901 0.4526574661 0.9417252727 H 0.1201610000 0 H6_0 H 0.7562682242 0.7115244421 0.8888437710 H 0.1201610000 0 H5_0 H 0.8663281249 0.6065587782 0.9739630153 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_816 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1507279747 _cell_length_b 9.2474632916 _cell_length_c 16.7389121219 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.0240679103 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5018410942 0.2825552894 -0.0200581532 S2 -0.0456008000 3 C8_0 C -0.2874749122 0.3209807850 -0.0370982362 C3 0.4517458000 2 C11_0 C -0.5041636913 0.1643669205 0.0613698732 C3 0.0995224000 2 N0_0 N -0.1888377172 0.4108518629 -0.0961038027 N -0.5066723000 2 C9_0 C -0.2209325423 0.2437081714 0.0191479604 C3 -0.4854364000 2 C1_0 C -0.6637891879 0.0887439529 0.1071326898 C4 -0.1639421000 3 C10_0 C -0.3461543414 0.1562111891 0.0746609468 C3 -0.1193350000 2 C2_0 C -0.2235142959 0.4910284025 -0.1580832068 C3 0.4659746000 2 H0_0 H -0.0621930198 0.4215882601 -0.0961946454 H 0.3325750000 0 C0_0 C -0.0476770306 0.2521347487 0.0176080812 C2 0.5043514000 1 H1_0 H -0.6345576517 0.0118724202 0.1511051525 H 0.0677642000 0 H2_0 H -0.7212659005 0.0291039803 0.0649401050 H 0.0677642000 0 H3_0 H -0.7604984518 0.1649253755 0.1420847314 H 0.0677642000 0 H8_0 H -0.3181570930 0.0894974497 0.1227871962 H 0.1201610000 0 C3_0 C -0.0900403458 0.5723150232 -0.2138213029 C3 -0.3694294000 2 C7_0 C -0.3878982863 0.5021336669 -0.1703496885 C3 -0.1393062000 2 N2_0 N 0.0977033015 0.2617844337 0.0136630756 N -0.4826460000 1 N1_0 N 0.0802219706 0.5796509010 -0.2056626866 N 0.6580224000 2 C4_0 C -0.1223607375 0.6526149625 -0.2791595247 C3 -0.0094750000 2 C6_0 C -0.4179060049 0.5853193051 -0.2336274232 C3 -0.1201610000 2 H7_0 H -0.4956705306 0.4475035753 -0.1283200434 H 0.1201610000 0 O0_0 O 0.1234575551 0.4981030149 -0.1539207750 O1 -0.3770620000 2 O1_0 O 0.1835397900 0.6667715828 -0.2497852002 O1 -0.3770620000 2 C5_0 C -0.2842385376 0.6593852318 -0.2897966761 C3 -0.1201610000 2 H4_0 H -0.0157015517 0.7098793632 -0.3201143511 H 0.1201610000 0 H6_0 H -0.5482026874 0.5940806256 -0.2385391332 H 0.1201610000 0 H5_0 H -0.3068553316 0.7224572130 -0.3406400398 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_817 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3163012427 _cell_length_b 22.0631783527 _cell_length_c 13.5894052318 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.0295333391 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8593953441 0.1253446543 0.8739335218 S2 -0.0456008000 3 C8_0 C -1.0230871288 0.1668252412 0.8519741266 C3 0.4517458000 2 C11_0 C -0.9526678907 0.0563314460 0.8608699696 C3 0.0995224000 2 N0_0 N -1.0383122619 0.2284913127 0.8526188897 N -0.5066723000 2 C9_0 C -1.1473597191 0.1275036880 0.8369874381 C3 -0.4854364000 2 C1_0 C -0.8631041150 -0.0014910513 0.8674863313 C4 -0.1639421000 3 C10_0 C -1.1042482036 0.0650619224 0.8412584139 C3 -0.1193350000 2 C2_0 C -0.9244573512 0.2740569480 0.8477387609 C3 0.4659746000 2 H0_0 H -1.1535912479 0.2457494584 0.8511648639 H 0.3325750000 0 C0_0 C -1.2991599258 0.1483437839 0.8217862975 C2 0.5043514000 1 H1_0 H -0.7392547296 -0.0021118209 0.8133584886 H 0.0677642000 0 H2_0 H -0.9333036433 -0.0396941766 0.8477236184 H 0.0677642000 0 H3_0 H -0.8472761473 -0.0093711321 0.9444438768 H 0.0677642000 0 H8_0 H -1.1826361057 0.0284268765 0.8267806784 H 0.1201610000 0 C3_0 C -0.9740825863 0.3362393976 0.8449422299 C3 -0.3694294000 2 C7_0 C -0.7554900511 0.2632367180 0.8432598005 C3 -0.1393062000 2 N2_0 N -1.4264442169 0.1660878294 0.8112531039 N -0.4826460000 1 N1_0 N -1.1402887778 0.3535116731 0.8454859110 N 0.6580224000 2 C4_0 C -0.8588273521 0.3835273441 0.8406990072 C3 -0.0094750000 2 C6_0 C -0.6441748887 0.3103876776 0.8386407692 C3 -0.1201610000 2 H7_0 H -0.7076030862 0.2172639888 0.8414060530 H 0.1201610000 0 O0_0 O -1.2518403737 0.3130173953 0.8562911029 O1 -0.3770620000 2 O1_0 O -1.1735718512 0.4079557727 0.8356773383 O1 -0.3770620000 2 C5_0 C -0.6951745910 0.3710316370 0.8380274548 C3 -0.1201610000 2 H4_0 H -0.9027906361 0.4299761294 0.8413490412 H 0.1201610000 0 H6_0 H -0.5149016290 0.3000094658 0.8354290017 H 0.1201610000 0 H5_0 H -0.6077889738 0.4079434009 0.8365315316 H 0.1201610000 0 H2_1 H -0.6176644921 0.0644488780 0.9908830155 H 0.0677642000 0 C1_1 C -0.6147817832 0.0738661241 1.0699988417 C4 -0.1639421000 3 C11_1 C -0.5282526441 0.1321033579 1.0783243442 C3 0.0995224000 2 H1_1 H -0.7440836997 0.0743260022 1.1169406824 H 0.0677642000 0 H3_1 H -0.5497801442 0.0363139156 1.0962338578 H 0.0677642000 0 S0_1 S -0.6268736300 0.2006589239 1.0709788675 S2 -0.0456008000 3 C10_1 C -0.3722027582 0.1410937079 1.0909062431 C3 -0.1193350000 2 C8_1 C -0.4587884407 0.2424737898 1.0850364657 C3 0.4517458000 2 C9_1 C -0.3296905769 0.2035946431 1.0945319030 C3 -0.4854364000 2 H8_1 H -0.2884619381 0.1045597342 1.0982350977 H 0.1201610000 0 N0_1 N -0.4445761678 0.3041167410 1.0849194143 N -0.5066723000 2 C0_1 C -0.1767065250 0.2249784662 1.1070346578 C2 0.5043514000 1 C2_1 C -0.5589330459 0.3496606013 1.0920907171 C3 0.4659746000 2 H0_1 H -0.3282493094 0.3212450420 1.0836791831 H 0.3325750000 0 N2_1 N -0.0491796294 0.2433854179 1.1162178922 N -0.4826460000 1 C3_1 C -0.5103883320 0.4115462383 1.0998870795 C3 -0.3694294000 2 C7_1 C -0.7272818963 0.3391720762 1.0946670239 C3 -0.1393062000 2 N1_1 N -0.3465499702 0.4280794626 1.1056984713 N 0.6580224000 2 C4_1 C -0.6248311234 0.4590863834 1.1046156601 C3 -0.0094750000 2 C6_1 C -0.8375075096 0.3866153969 1.0984664951 C3 -0.1201610000 2 H7_1 H -0.7748834836 0.2933737066 1.0930861905 H 0.1201610000 0 O0_1 O -0.2305332790 0.3892237759 1.0823781366 O1 -0.3770620000 2 O1_1 O -0.3204673764 0.4802496156 1.1334376224 O1 -0.3770620000 2 C5_1 C -0.7865766736 0.4470944558 1.1018000624 C3 -0.1201610000 2 H4_1 H -0.5821162892 0.5053072638 1.1095126429 H 0.1201610000 0 H6_1 H -0.9657464586 0.3765822626 1.0986061459 H 0.1201610000 0 H5_1 H -0.8731618619 0.4842340647 1.1030592262 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_818 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.6641985246 _cell_length_b 23.8216652747 _cell_length_c 11.8811106939 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.8565226404 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2811389650 -0.3789426435 -0.2119972350 S2 -0.0456008000 3 C8_0 C -1.1794686563 -0.3662066804 -0.3266351657 C3 0.4517458000 2 C11_0 C -1.2668673710 -0.4512953532 -0.2257335542 C3 0.0995224000 2 N0_0 N -1.1392313810 -0.3146688110 -0.3653086441 N -0.5066723000 2 C9_0 C -1.1372430985 -0.4171847977 -0.3749257421 C3 -0.4854364000 2 C1_0 C -1.3333870124 -0.4881765851 -0.1412629815 C4 -0.1639421000 3 C10_0 C -1.1878608458 -0.4651031522 -0.3159854926 C3 -0.1193350000 2 C2_0 C -1.1737435013 -0.2611272092 -0.3330655349 C3 0.4659746000 2 H0_0 H -1.0685234712 -0.3140425059 -0.4308097825 H 0.3325750000 0 C0_0 C -1.0502625934 -0.4201737814 -0.4688526066 C2 0.5043514000 1 H1_0 H -1.3153800789 -0.5322908601 -0.1624880407 H 0.0677642000 0 H2_0 H -1.4585769794 -0.4811197936 -0.1391596508 H 0.0677642000 0 H3_0 H -1.2764792723 -0.4806587990 -0.0555500584 H 0.0677642000 0 H8_0 H -1.1611660624 -0.5079217109 -0.3398292083 H 0.1201610000 0 C3_0 C -1.1157552786 -0.2138390419 -0.3910073238 C3 -0.3694294000 2 C7_0 C -1.2660627149 -0.2488461645 -0.2447799170 C3 -0.1393062000 2 N2_0 N -0.9779259026 -0.4222526978 -0.5469380136 N -0.4826460000 1 N1_0 N -1.0201785882 -0.2198851190 -0.4817577857 N 0.6580224000 2 C4_0 C -1.1514247400 -0.1585825924 -0.3611546435 C3 -0.0094750000 2 C6_0 C -1.2987941432 -0.1940222415 -0.2164691542 C3 -0.1201610000 2 H7_0 H -1.3145476434 -0.2822503443 -0.1968363904 H 0.1201610000 0 O0_0 O -0.9788893904 -0.1774567300 -0.5320912388 O1 -0.3770620000 2 O1_0 O -0.9794948680 -0.2687136321 -0.5095327306 O1 -0.3770620000 2 C5_0 C -1.2424857674 -0.1484401587 -0.2747020564 C3 -0.1201610000 2 H4_0 H -1.1042144117 -0.1247821091 -0.4087900536 H 0.1201610000 0 H6_0 H -1.3698954061 -0.1868864447 -0.1475211476 H 0.1201610000 0 H5_0 H -1.2721583918 -0.1058638817 -0.2517122593 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_819 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9694710341 _cell_length_b 19.5577581378 _cell_length_c 16.4807063408 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.1655838601 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8413853267 0.8797156794 0.9769347976 S2 -0.0456008000 3 C8_0 C 0.8594084134 0.9539024694 1.0361590952 C3 0.4517458000 2 C11_0 C 1.0109793390 0.8390032865 1.0589823884 C3 0.0995224000 2 N0_0 N 0.7598666313 1.0123797175 1.0118604306 N -0.5066723000 2 C9_0 C 0.9952636446 0.9469221781 1.1170192599 C3 -0.4854364000 2 C1_0 C 1.0628717166 0.7674408972 1.0470708769 C4 -0.1639421000 3 C10_0 C 1.0787623585 0.8812799534 1.1288791783 C3 -0.1193350000 2 C2_0 C 0.6205918811 1.0290842080 0.9386050410 C3 0.4659746000 2 H0_0 H 0.7906797087 1.0524296194 1.0559622367 H 0.3325750000 0 C0_0 C 1.0373555676 1.0004511474 1.1779168773 C2 0.5043514000 1 H1_0 H 1.1712758926 0.7507906830 1.1052927997 H 0.0677642000 0 H2_0 H 1.1092091113 0.7623382000 0.9917839093 H 0.0677642000 0 H3_0 H 0.9500492767 0.7320134046 1.0359481007 H 0.0677642000 0 H8_0 H 1.1848458125 0.8659250237 1.1878667841 H 0.1201610000 0 C3_0 C 0.5411308440 1.0957396108 0.9298083880 C3 -0.3694294000 2 C7_0 C 0.5469039761 0.9834347793 0.8688873895 C3 -0.1393062000 2 N2_0 N 1.0670780250 1.0465732124 1.2261557578 N -0.4826460000 1 N1_0 N 0.6003590450 1.1473383548 0.9955940479 N 0.6580224000 2 C4_0 C 0.3992104244 1.1139503071 0.8547759468 C3 -0.0094750000 2 C6_0 C 0.4052118467 1.0021161838 0.7959568965 C3 -0.1201610000 2 H7_0 H 0.6003368059 0.9320264601 0.8717487927 H 0.1201610000 0 O0_0 O 0.7247049479 1.1335262646 1.0659406837 O1 -0.3770620000 2 O1_0 O 0.5285976145 1.2047662661 0.9822480718 O1 -0.3770620000 2 C5_0 C 0.3307395789 1.0679614558 0.7879615345 C3 -0.1201610000 2 H4_0 H 0.3449900329 1.1651945423 0.8521663482 H 0.1201610000 0 H6_0 H 0.3497172233 0.9649585851 0.7442597871 H 0.1201610000 0 H5_0 H 0.2187346020 1.0823111621 0.7306429623 H 0.1201610000 0 C4_1 C 0.7064668032 0.7291710379 0.8379805556 C3 -0.0094750000 2 C3_1 C 0.7899746464 0.7549495939 0.7816679298 C3 -0.3694294000 2 C5_1 C 0.5392877751 0.7518757408 0.8331649603 C3 -0.1201610000 2 H4_1 H 0.7781411708 0.6909910672 0.8851667948 H 0.1201610000 0 N1_1 N 0.9640113230 0.7284507474 0.7917026375 N 0.6580224000 2 C2_1 C 0.7008279695 0.8038513520 0.7161429845 C3 0.4659746000 2 C6_1 C 0.4533234803 0.8017858513 0.7713172801 C3 -0.1201610000 2 H5_1 H 0.4764109416 0.7328891405 0.8777882171 H 0.1201610000 0 O0_1 O 1.0508568405 0.7544448779 0.7479698132 O1 -0.3770620000 2 O1_1 O 1.0257630371 0.6798959730 0.8426947012 O1 -0.3770620000 2 N0_1 N 0.7776128901 0.8266499441 0.6586575718 N -0.5066723000 2 C7_1 C 0.5311549991 0.8266853440 0.7141151490 C3 -0.1393062000 2 H6_1 H 0.3236827775 0.8215118147 0.7686676172 H 0.1201610000 0 C8_1 C 0.7070195723 0.8655653313 0.5855826950 C3 0.4517458000 2 H0_1 H 0.9111047339 0.8138873869 0.6774305716 H 0.3325750000 0 H7_1 H 0.4605994822 0.8658001280 0.6679671330 H 0.1201610000 0 S0_1 S 0.4833983112 0.8700662837 0.5225670914 S2 -0.0456008000 3 C9_1 C 0.8099603022 0.9024655037 0.5464785852 C3 -0.4854364000 2 C11_1 C 0.5250545901 0.9199941276 0.4445158494 C3 0.0995224000 2 C0_1 C 0.9967793623 0.9098549957 0.5840020895 C2 0.5043514000 1 C10_1 C 0.7040523110 0.9328301332 0.4660396673 C3 -0.1193350000 2 C1_1 C 0.3728311363 0.9439728721 0.3681956331 C4 -0.1639421000 3 N2_1 N 1.1521046681 0.9161997053 0.6147901444 N -0.4826460000 1 H8_1 H 0.7597957002 0.9648037876 0.4275599714 H 0.1201610000 0 H1_1 H 0.4233419354 0.9640105688 0.3188895329 H 0.0677642000 0 H2_1 H 0.2974725462 0.9851915125 0.3854140255 H 0.0677642000 0 H3_1 H 0.2775720631 0.9024992581 0.3397922291 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_820 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3200678351 _cell_length_b 13.9938907812 _cell_length_c 21.4818953322 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.7839381739 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2447567016 0.8709519845 -0.9611696255 S2 -0.0456008000 3 C8_0 C 0.1001640780 0.8788423289 -1.0049260988 C3 0.4517458000 2 C11_0 C 0.0968483071 0.8330165716 -0.8915616983 C3 0.0995224000 2 N0_0 N 0.1279081633 0.9078112831 -1.0678774939 N -0.5066723000 2 C9_0 C -0.0592016700 0.8527031270 -0.9657575216 C3 -0.4854364000 2 C1_0 C 0.1494871263 0.8108873413 -0.8320825454 C4 -0.1639421000 3 C10_0 C -0.0582430246 0.8270023215 -0.9015977604 C3 -0.1193350000 2 C2_0 C 0.2689845712 0.9369758478 -1.1136435700 C3 0.4659746000 2 H0_0 H 0.0250295499 0.9076160940 -1.0862199388 H 0.3325750000 0 C0_0 C -0.2032776314 0.8561791408 -0.9879589657 C2 0.5043514000 1 H1_0 H 0.0620133617 0.8423183943 -0.7889168341 H 0.0677642000 0 H2_0 H 0.2738307564 0.8401814346 -0.8354547361 H 0.0677642000 0 H3_0 H 0.1550366286 0.7331724375 -0.8248292411 H 0.0677642000 0 H8_0 H -0.1702884414 0.8052742693 -0.8645472129 H 0.1201610000 0 C3_0 C 0.2586701683 0.9677743280 -1.1762769398 C3 -0.3694294000 2 C7_0 C 0.4293026470 0.9385043432 -1.1031178309 C3 -0.1393062000 2 N2_0 N -0.3214606380 0.8615069604 -1.0072710803 N -0.4826460000 1 N1_0 N 0.1046979914 0.9690060799 -1.1937562184 N 0.6580224000 2 C4_0 C 0.4025017391 0.9983474517 -1.2239597032 C3 -0.0094750000 2 C6_0 C 0.5692819036 0.9675612164 -1.1510636379 C3 -0.1201610000 2 H7_0 H 0.4473989840 0.9147997769 -1.0573320595 H 0.1201610000 0 O0_0 O -0.0279125164 0.9384990886 -1.1537225839 O1 -0.3770620000 2 O1_0 O 0.1025383664 1.0001632137 -1.2480217513 O1 -0.3770620000 2 C5_0 C 0.5569720717 0.9981693754 -1.2119271203 C3 -0.1201610000 2 H4_0 H 0.3889032133 1.0205151157 -1.2706836618 H 0.1201610000 0 H6_0 H 0.6910726335 0.9648412949 -1.1414618104 H 0.1201610000 0 H5_0 H 0.6681349231 1.0199161726 -1.2497143182 H 0.1201610000 0 C7_1 C 0.2331408890 0.6314747980 -1.0208690217 C3 -0.1393062000 2 C2_1 C 0.3924815779 0.6286419170 -1.0096686517 C3 0.4659746000 2 C6_1 C 0.0913251809 0.6001684049 -0.9747070232 C3 -0.1201610000 2 H7_1 H 0.2170553683 0.6598819266 -1.0658660528 H 0.1201610000 0 N0_1 N 0.5359958153 0.6582030313 -1.0542311110 N -0.5066723000 2 C3_1 C 0.3996866686 0.5914937007 -0.9481503262 C3 -0.3694294000 2 C5_1 C 0.1006027791 0.5629435713 -0.9150278223 C3 -0.1201610000 2 H6_1 H -0.0292878796 0.6049875725 -0.9850642935 H 0.1201610000 0 C8_1 C 0.5674005681 0.6894047996 -1.1167800536 C3 0.4517458000 2 H0_1 H 0.6371186677 0.6569205318 -1.0349138117 H 0.3325750000 0 N1_1 N 0.5530252942 0.5843333357 -0.9304971236 N 0.6580224000 2 C4_1 C 0.2540561451 0.5587397027 -0.9022638716 C3 -0.0094750000 2 H5_1 H -0.0114582444 0.5372439785 -0.8793608807 H 0.1201610000 0 S0_1 S 0.4254739450 0.7005993545 -1.1617351652 S2 -0.0456008000 3 C9_1 C 0.7273940181 0.7175728783 -1.1541530164 C3 -0.4854364000 2 O0_1 O 0.6851510251 0.6213071776 -0.9670390326 O1 -0.3770620000 2 O1_1 O 0.5547061840 0.5421585103 -0.8795184874 O1 -0.3770620000 2 H4_1 H 0.2656272884 0.5304992713 -0.8565716060 H 0.1201610000 0 C11_1 C 0.5755291804 0.7443075800 -1.2290751506 C3 0.0995224000 2 C0_1 C 0.8709993292 0.7108355218 -1.1319008978 C2 0.5043514000 1 C10_1 C 0.7285286115 0.7497896069 -1.2173020060 C3 -0.1193350000 2 C1_1 C 0.5296480628 0.7691433933 -1.2894058452 C4 -0.1639421000 3 N2_1 N 0.9902783343 0.7030226527 -1.1135095671 N -0.4826460000 1 H8_1 H 0.8399737497 0.7776640065 -1.2520390887 H 0.1201610000 0 H1_1 H 0.5228098915 0.7050718701 -1.3183503286 H 0.0677642000 0 H2_1 H 0.4080375184 0.8054683729 -1.2789392491 H 0.0677642000 0 H3_1 H 0.6229372925 0.8180277274 -1.3192686116 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_821 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8276212166 _cell_length_b 45.8659448059 _cell_length_c 7.5814141527 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.8376364560 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3883908296 0.1573511697 0.6572180387 S2 -0.0456008000 3 C8_0 C -0.1647516339 0.1720800261 0.7195468047 C3 0.4517458000 2 C11_0 C -0.2928977895 0.1255237287 0.7902293326 C3 0.0995224000 2 N0_0 N -0.1309798302 0.1998400382 0.6746688141 N -0.5066723000 2 C9_0 C -0.0217453238 0.1527214232 0.8415618800 C3 -0.4854364000 2 C1_0 C -0.4225262619 0.1016185468 0.7891076298 C4 -0.1639421000 3 C10_0 C -0.0972986727 0.1263940430 0.8803427120 C3 -0.1193350000 2 C2_0 C -0.2562569125 0.2189623598 0.5375262953 C3 0.4659746000 2 H0_0 H -0.0070802674 0.2100820260 0.7733835689 H 0.3325750000 0 C0_0 C 0.1753835394 0.1586544449 0.9159652843 C2 0.5043514000 1 H1_0 H -0.5069200628 0.0925480449 0.6404298456 H 0.0677642000 0 H2_0 H -0.5233341191 0.1090795811 0.8440307948 H 0.0677642000 0 H3_0 H -0.3372010197 0.0837865862 0.8847243578 H 0.0677642000 0 H8_0 H -0.0062602195 0.1088319459 0.9710045287 H 0.1201610000 0 C3_0 C -0.2183918528 0.2496315759 0.5510356866 C3 -0.3694294000 2 C7_0 C -0.4274896149 0.2095040305 0.3773772069 C3 -0.1393062000 2 N2_0 N 0.3393783906 0.1634069722 0.9758307863 N -0.4826460000 1 N1_0 N -0.0435313410 0.2618800216 0.6971727339 N 0.6580224000 2 C4_0 C -0.3558270642 0.2693028971 0.4218000006 C3 -0.0094750000 2 C6_0 C -0.5588898132 0.2291572128 0.2490703647 C3 -0.1201610000 2 H7_0 H -0.4555230936 0.1862837099 0.3504999923 H 0.1201610000 0 O0_0 O 0.0790302121 0.2453475616 0.8269381322 O1 -0.3770620000 2 O1_0 O -0.0137957930 0.2885687700 0.6941752023 O1 -0.3770620000 2 C5_0 C -0.5266425266 0.2593376622 0.2734591847 C3 -0.1201610000 2 H4_0 H -0.3237868059 0.2924705075 0.4439575653 H 0.1201610000 0 H6_0 H -0.6884093239 0.2208509966 0.1271705017 H 0.1201610000 0 H5_0 H -0.6333704862 0.2745379570 0.1738667434 H 0.1201610000 0 H3_1 H -0.8370688881 0.1540611707 0.5422947142 H 0.0677642000 0 C1_1 C -0.9281633696 0.1463920359 0.3908891822 C4 -0.1639421000 3 C11_1 C -1.0623817560 0.1230078261 0.3861430428 C3 0.0995224000 2 H1_1 H -0.8327740996 0.1387776593 0.3294325278 H 0.0677642000 0 H2_1 H -1.0086411964 0.1651383725 0.3035235724 H 0.0677642000 0 S0_1 S -0.9715884429 0.0908353186 0.5160871179 S2 -0.0456008000 3 C10_1 C -1.2580555107 0.1224871034 0.2911681809 C3 -0.1193350000 2 C8_1 C -1.1969292407 0.0762902660 0.4454927759 C3 0.4517458000 2 C9_1 C -1.3375132580 0.0960835150 0.3237468106 C3 -0.4854364000 2 H8_1 H -1.3462208514 0.1402121378 0.1995945724 H 0.1201610000 0 N0_1 N -1.2355198693 0.0486257941 0.4858246172 N -0.5066723000 2 C0_1 C -1.5352195889 0.0901634611 0.2422715997 C2 0.5043514000 1 C2_1 C -1.1161188440 0.0283033054 0.6165925717 C3 0.4659746000 2 H0_1 H -1.3666637130 0.0397146276 0.3919597405 H 0.3325750000 0 N2_1 N -1.6996077799 0.0851987533 0.1750898390 N -0.4826460000 1 C3_1 C -1.1683558346 -0.0019009573 0.5986677519 C3 -0.3694294000 2 C7_1 C -0.9377011791 0.0359139680 0.7737338390 C3 -0.1393062000 2 N1_1 N -1.3419461830 -0.0126440567 0.4415217993 N 0.6580224000 2 C4_1 C -1.0461726565 -0.0226679962 0.7328222679 C3 -0.0094750000 2 C6_1 C -0.8171033012 0.0150423329 0.9006666636 C3 -0.1201610000 2 H7_1 H -0.8952558707 0.0586984569 0.8005899942 H 0.1201610000 0 O0_1 O -1.4617907415 0.0053800246 0.3231734602 O1 -0.3770620000 2 O1_1 O -1.3724282953 -0.0393027140 0.4218222925 O1 -0.3770620000 2 C5_1 C -0.8699562254 -0.0144716756 0.8810857789 C3 -0.1201610000 2 H4_1 H -1.0958769014 -0.0451260013 0.7158821441 H 0.1201610000 0 H6_1 H -0.6809477480 0.0217826034 1.0203956465 H 0.1201610000 0 H5_1 H -0.7746382836 -0.0304352247 0.9856079831 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_822 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8549002905 _cell_length_b 37.3779674937 _cell_length_c 9.2125053324 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.9293727170 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2947895603 0.8657077020 0.9547109574 S2 -0.0456008000 3 C8_0 C -1.3451206158 0.8542181998 1.1443183363 C3 0.4517458000 2 C11_0 C -1.3376979089 0.8217067642 0.9045183750 C3 0.0995224000 2 N0_0 N -1.3644114035 0.8772068200 1.2646653850 N -0.5066723000 2 C9_0 C -1.3918981198 0.8171214346 1.1661930728 C3 -0.4854364000 2 C1_0 C -1.3075048462 0.8127933404 0.7417855963 C4 -0.1639421000 3 C10_0 C -1.3893604389 0.7990817374 1.0294489943 C3 -0.1193350000 2 C2_0 C -1.2376956833 0.9115190446 1.2584136314 C3 0.4659746000 2 H0_0 H -1.4918882029 0.8675809970 1.3819410512 H 0.3325750000 0 C0_0 C -1.4221351970 0.7999169302 1.3073887212 C2 0.5043514000 1 H1_0 H -1.0061309595 0.8082611514 0.6534862015 H 0.0677642000 0 H2_0 H -1.4251276130 0.8340514650 0.6942252532 H 0.0677642000 0 H3_0 H -1.4674750330 0.7881036817 0.7486621951 H 0.0677642000 0 H8_0 H -1.4205664896 0.7702226708 1.0233561585 H 0.1201610000 0 C3_0 C -1.3037359362 0.9304964417 1.4039755806 C3 -0.3694294000 2 C7_0 C -1.0313289469 0.9300421880 1.1109616819 C3 -0.1393062000 2 N2_0 N -1.4410227897 0.7861198813 1.4247105992 N -0.4826460000 1 N1_0 N -1.5050387897 0.9150644212 1.5615423160 N 0.6580224000 2 C4_0 C -1.1730828701 0.9658740662 1.3972831904 C3 -0.0094750000 2 C6_0 C -0.9036530380 0.9646550787 1.1080534308 C3 -0.1201610000 2 H7_0 H -0.9629889473 0.9167147981 0.9966112745 H 0.1201610000 0 O0_0 O -1.6347701328 0.8834218240 1.5739965457 O1 -0.3770620000 2 O1_0 O -1.5514066982 0.9329083761 1.6834146688 O1 -0.3770620000 2 C5_0 C -0.9769338236 0.9832331653 1.2515238924 C3 -0.1201610000 2 H4_0 H -1.2371909889 0.9789348197 1.5116759915 H 0.1201610000 0 H6_0 H -0.7429740387 0.9774353739 0.9909931288 H 0.1201610000 0 H5_0 H -0.8824086404 1.0108200369 1.2484128870 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_823 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1434733906 _cell_length_b 23.7879464572 _cell_length_c 7.1015269180 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.7863851762 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8921255030 0.8824832688 -0.1729641826 S2 -0.0456008000 3 C8_0 C -1.1254996449 0.8683385691 -0.2689661283 C3 0.4517458000 2 C11_0 C -0.9279202499 0.9545712770 -0.2048783422 C3 0.0995224000 2 N0_0 N -1.2045431936 0.8166470105 -0.2823180794 N -0.5066723000 2 C9_0 C -1.2272266503 0.9187467882 -0.3233266920 C3 -0.4854364000 2 C1_0 C -0.7661766084 0.9929032868 -0.1451582474 C4 -0.1639421000 3 C10_0 C -1.1122753597 0.9672863532 -0.2856710536 C3 -0.1193350000 2 C2_0 C -1.1350882513 0.7633562963 -0.2658270106 C3 0.4659746000 2 H0_0 H -1.3405439000 0.8159150116 -0.3074708021 H 0.3325750000 0 C0_0 C -1.4213621593 0.9210987582 -0.4031130162 C2 0.5043514000 1 H1_0 H -0.6933789994 0.9841239101 -0.2391867038 H 0.0677642000 0 H2_0 H -0.6651300182 0.9888239120 0.0242170046 H 0.0677642000 0 H3_0 H -0.8148097116 1.0365586297 -0.1735068524 H 0.0677642000 0 H8_0 H -1.1684953803 1.0097558218 -0.3209649427 H 0.1201610000 0 C3_0 C -1.2464102181 0.7155704213 -0.2760639139 C3 -0.3694294000 2 C7_0 C -0.9555605509 0.7520508334 -0.2401487754 C3 -0.1393062000 2 N2_0 N -1.5824250424 0.9236370722 -0.4675697915 N -0.4826460000 1 N1_0 N -1.4292388912 0.7205708356 -0.2963213562 N 0.6580224000 2 C4_0 C -1.1767004453 0.6606220245 -0.2580150892 C3 -0.0094750000 2 C6_0 C -0.8891070491 0.6977488447 -0.2210768443 C3 -0.1201610000 2 H7_0 H -0.8664988792 0.7863574910 -0.2378707277 H 0.1201610000 0 O0_0 O -1.5149659356 0.6772056391 -0.2959995781 O1 -0.3770620000 2 O1_0 O -1.4995642853 0.7690191209 -0.3101150555 O1 -0.3770620000 2 C5_0 C -0.9990578985 0.6514442040 -0.2284001667 C3 -0.1201610000 2 H4_0 H -1.2676294838 0.6262670763 -0.2655078897 H 0.1201610000 0 H6_0 H -0.7501171370 0.6911562398 -0.2027646129 H 0.1201610000 0 H5_0 H -0.9426591383 0.6091424860 -0.2094194921 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_824 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.3210375196 _cell_length_b 8.3409425276 _cell_length_c 13.8612713859 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8705054502 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6836410161 0.2026116093 0.9315410537 S2 -0.0456008000 3 C8_0 C -0.6061410211 0.3804755154 0.9046631143 C3 0.4517458000 2 C11_0 C -0.8209843675 0.2988165978 0.9767127977 C3 0.0995224000 2 N0_0 N -0.4850705446 0.4010073696 0.8645386012 N -0.5066723000 2 C9_0 C -0.6858228781 0.5109146790 0.9305849055 C3 -0.4854364000 2 C1_0 C -0.9337635228 0.2024040875 1.0123593142 C4 -0.1639421000 3 C10_0 C -0.8073720721 0.4618477963 0.9713613853 C3 -0.1193350000 2 C2_0 C -0.3876196513 0.2960009376 0.8413736051 C3 0.4659746000 2 H0_0 H -0.4563841780 0.5184319089 0.8511719402 H 0.3325750000 0 C0_0 C -0.6453967882 0.6708085304 0.9170767988 C2 0.5043514000 1 H1_0 H -0.9031923502 0.0860859732 1.0409945463 H 0.0677642000 0 H2_0 H -1.0025333653 0.1786109747 0.9540865614 H 0.0677642000 0 H3_0 H -0.9852027318 0.2660785545 1.0708997040 H 0.0677642000 0 H8_0 H -0.8806898423 0.5461710095 0.9967592173 H 0.1201610000 0 C3_0 C -0.2636600507 0.3561028115 0.8090305671 C3 -0.3694294000 2 C7_0 C -0.4011928898 0.1277860216 0.8485801888 C3 -0.1393062000 2 N2_0 N -0.6076478346 0.8018712321 0.9048701047 N -0.4826460000 1 N1_0 N -0.2381193627 0.5235161914 0.7964223196 N 0.6580224000 2 C4_0 C -0.1610830933 0.2502411112 0.7873497566 C3 -0.0094750000 2 C6_0 C -0.2995373825 0.0259212593 0.8255424231 C3 -0.1201610000 2 H7_0 H -0.4925560825 0.0743553483 0.8722614060 H 0.1201610000 0 O0_0 O -0.3290728743 0.6237171391 0.8106634225 O1 -0.3770620000 2 O1_0 O -0.1273137365 0.5692586030 0.7713746696 O1 -0.3770620000 2 C5_0 C -0.1781583036 0.0864957336 0.7952249708 C3 -0.1201610000 2 H4_0 H -0.0687809811 0.3005237673 0.7632880056 H 0.1201610000 0 H6_0 H -0.3146537692 -0.1032432494 0.8304481065 H 0.1201610000 0 H5_0 H -0.0986395493 0.0061548409 0.7761387798 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_825 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 81.0286376748 _cell_length_b 3.8790364640 _cell_length_c 15.0836227957 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1587073161 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4559262126 0.9380243197 0.5959822315 S2 -0.0456008000 3 C8_0 C 0.4508829274 1.0562136985 0.4891067347 C3 0.4517458000 2 C11_0 C 0.4762424221 1.0732632913 0.5822960208 C3 0.0995224000 2 N0_0 N 0.4361313365 0.9889691414 0.4485440992 N -0.5066723000 2 C9_0 C 0.4645883593 1.1987608186 0.4450045444 C3 -0.4854364000 2 C1_0 C 0.4881005190 1.0511811339 0.6566783620 C4 -0.1639421000 3 C10_0 C 0.4789229153 1.2033116157 0.4990063104 C3 -0.1193350000 2 C2_0 C 0.4209498635 0.9217844797 0.4863061808 C3 0.4659746000 2 H0_0 H 0.4362669304 0.9520861639 0.3806352595 H 0.3325750000 0 C0_0 C 0.4640199803 1.3290508239 0.3579780517 C2 0.5043514000 1 H1_0 H 0.4833149944 1.1892630382 0.7151985305 H 0.0677642000 0 H2_0 H 0.4999572327 1.1652497648 0.6362615422 H 0.0677642000 0 H3_0 H 0.4902995161 0.7834141943 0.6769842993 H 0.0677642000 0 H8_0 H 0.4907484859 1.3053446054 0.4764120293 H 0.1201610000 0 C3_0 C 0.4080387242 0.7710279644 0.4353382191 C3 -0.3694294000 2 C7_0 C 0.4172570724 0.9996984043 0.5758844536 C3 -0.1393062000 2 N2_0 N 0.4635546308 1.4442293902 0.2862558989 N -0.4826460000 1 N1_0 N 0.4101860147 0.6838509695 0.3433269548 N 0.6580224000 2 C4_0 C 0.3925389694 0.7002771486 0.4742097450 C3 -0.0094750000 2 C6_0 C 0.4018332182 0.9331510269 0.6124731302 C3 -0.1201610000 2 H7_0 H 0.4264399809 1.1260930156 0.6166059755 H 0.1201610000 0 O0_0 O 0.3991945193 0.5157996585 0.3056272184 O1 -0.3770620000 2 O1_0 O 0.4230995625 0.7809931783 0.3023518239 O1 -0.3770620000 2 C5_0 C 0.3893627746 0.7813596201 0.5619039536 C3 -0.1201610000 2 H4_0 H 0.3832199754 0.5815879991 0.4330892746 H 0.1201610000 0 H6_0 H 0.3994917253 1.0037677580 0.6813524749 H 0.1201610000 0 H5_0 H 0.3771983471 0.7335895987 0.5908821947 H 0.1201610000 0 H2_1 H 0.3740892300 1.0882850449 0.8031124773 H 0.0677642000 0 C1_1 C 0.3620244685 0.9800210019 0.8218720167 C4 -0.1639421000 3 C11_1 C 0.3502306515 1.0382014138 0.7485728356 C3 0.0995224000 2 H1_1 H 0.3636186309 0.7042341473 0.8355887411 H 0.0677642000 0 H3_1 H 0.3576126467 1.1020193134 0.8835287253 H 0.0677642000 0 S0_1 S 0.3297667210 0.9084032393 0.7582968599 S2 -0.0456008000 3 C10_1 C 0.3532233932 1.1895205754 0.6680319148 C3 -0.1193350000 2 C8_1 C 0.3251741965 1.0491885311 0.6527657118 C3 0.4517458000 2 C9_1 C 0.3391178607 1.2012669975 0.6125413270 C3 -0.4854364000 2 H8_1 H 0.3652111030 1.2928771106 0.6486432946 H 0.1201610000 0 N0_1 N 0.3105397737 1.0125535509 0.6093459390 N -0.5066723000 2 C0_1 C 0.3388069212 1.3516559877 0.5276428637 C2 0.5043514000 1 C2_1 C 0.2958016911 0.8663728744 0.6346612215 C3 0.4659746000 2 H0_1 H 0.3104088492 1.0884555246 0.5433674178 H 0.3325750000 0 N2_1 N 0.3382823931 1.4818227782 0.4576013403 N -0.4826460000 1 C3_1 C 0.2829512906 0.8227254615 0.5711093101 C3 -0.3694294000 2 C7_1 C 0.2923667349 0.7533683239 0.7220731300 C3 -0.1393062000 2 N1_1 N 0.2843150499 0.9461186225 0.4816935079 N 0.6580224000 2 C4_1 C 0.2680217451 0.6615799303 0.5953208224 C3 -0.0094750000 2 C6_1 C 0.2775288701 0.5971016910 0.7445401033 C3 -0.1201610000 2 H7_1 H 0.3012295007 0.7958892671 0.7743926847 H 0.1201610000 0 O0_1 O 0.2725722636 0.9025121637 0.4304297141 O1 -0.3770620000 2 O1_1 O 0.2973185731 1.1021401117 0.4565122382 O1 -0.3770620000 2 C5_1 C 0.2652722188 0.5469441298 0.6809075844 C3 -0.1201610000 2 H4_1 H 0.2586559030 0.6304397534 0.5451797172 H 0.1201610000 0 H6_1 H 0.2754751162 0.5145064295 0.8128744812 H 0.1201610000 0 H5_1 H 0.2536499316 0.4217976483 0.6982834972 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_826 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.3789106625 _cell_length_b 8.0763349409 _cell_length_c 14.9950970787 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.1048063025 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3081038965 0.5267651072 0.4603340339 S2 -0.0456008000 3 C8_0 C -0.3365808522 0.3254232761 0.4616513237 C3 0.4517458000 2 C11_0 C -0.2358529875 0.4842025475 0.3791370258 C3 0.0995224000 2 N0_0 N -0.3937172888 0.2612038447 0.5147150872 N -0.5066723000 2 C9_0 C -0.2911826237 0.2286182878 0.3998727086 C3 -0.4854364000 2 C1_0 C -0.1854857667 0.6169470636 0.3476462714 C4 -0.1639421000 3 C10_0 C -0.2345720133 0.3212497055 0.3537678826 C3 -0.1193350000 2 C2_0 C -0.4474377281 0.3341225554 0.5708378879 C3 0.4659746000 2 H0_0 H -0.3997252825 0.1338551506 0.5124773912 H 0.3325750000 0 C0_0 C -0.3012000879 0.0584391664 0.3871896161 C2 0.5043514000 1 H1_0 H -0.1597949028 0.6541249325 0.4022003586 H 0.0677642000 0 H2_0 H -0.2092188728 0.7280129226 0.3260607499 H 0.0677642000 0 H3_0 H -0.1473592362 0.5713485298 0.2903286170 H 0.0677642000 0 H8_0 H -0.1948269833 0.2676035387 0.3023181565 H 0.1201610000 0 C3_0 C -0.5007476093 0.2336047822 0.6204090367 C3 -0.3694294000 2 C7_0 C -0.4546054745 0.5072467693 0.5826596692 C3 -0.1393062000 2 N2_0 N -0.3101103967 -0.0833213443 0.3779259784 N -0.4826460000 1 N1_0 N -0.4991183998 0.0563013242 0.6182008583 N 0.6580224000 2 C4_0 C -0.5580708987 0.3062185432 0.6744772107 C3 -0.0094750000 2 C6_0 C -0.5109829408 0.5761853546 0.6373763317 C3 -0.1201610000 2 H7_0 H -0.4162744213 0.5901820172 0.5461352998 H 0.1201610000 0 O0_0 O -0.4517540659 -0.0173208607 0.5644667203 O1 -0.3770620000 2 O1_0 O -0.5442872871 -0.0231174518 0.6693427171 O1 -0.3770620000 2 C5_0 C -0.5637049700 0.4759302831 0.6830044967 C3 -0.1201610000 2 H4_0 H -0.5976843367 0.2231409407 0.7072308361 H 0.1201610000 0 H6_0 H -0.5145294962 0.7105021878 0.6436908237 H 0.1201610000 0 H5_0 H -0.6084298364 0.5315583123 0.7245699182 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_827 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.6271303003 _cell_length_b 8.6390011958 _cell_length_c 20.2035854997 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.6064889012 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3443850562 0.5666095826 -0.0472061950 S2 -0.0456008000 3 C8_0 C -0.3661190871 0.3757415160 -0.0674285302 C3 0.4517458000 2 C11_0 C -0.3182419398 0.6216712339 -0.1298765950 C3 0.0995224000 2 N0_0 N -0.3838324437 0.2550916165 -0.0235733833 N -0.5066723000 2 C9_0 C -0.3566717218 0.3584242144 -0.1369406500 C3 -0.4854364000 2 C1_0 C -0.2886578779 0.7835737726 -0.1476765428 C4 -0.1639421000 3 C10_0 C -0.3282254690 0.4988839354 -0.1712330280 C3 -0.1193350000 2 C2_0 C -0.3942515158 0.2507793918 0.0446766923 C3 0.4659746000 2 H0_0 H -0.3854921013 0.1449445027 -0.0436114053 H 0.3325750000 0 C0_0 C -0.3696331904 0.2184098845 -0.1706509294 C2 0.5043514000 1 H1_0 H -0.2502266005 0.7849919613 -0.1983680600 H 0.0677642000 0 H2_0 H -0.2388795217 0.8309398817 -0.1136873971 H 0.0677642000 0 H3_0 H -0.3524520429 0.8615185148 -0.1464740136 H 0.0677642000 0 H8_0 H -0.3119910363 0.5061117234 -0.2250868630 H 0.1201610000 0 C3_0 C -0.4013160975 0.1053788844 0.0794485953 C3 -0.3694294000 2 C7_0 C -0.3989061437 0.3857639924 0.0844476797 C3 -0.1393062000 2 N2_0 N -0.3795536994 0.1053077619 -0.2012480486 N -0.4826460000 1 N1_0 N -0.4019039365 -0.0406032042 0.0457517821 N 0.6580224000 2 C4_0 C -0.4075530231 0.0997972309 0.1492894163 C3 -0.0094750000 2 C6_0 C -0.4052666871 0.3774550868 0.1532313081 C3 -0.1201610000 2 H7_0 H -0.3998852154 0.4994030996 0.0614331150 H 0.1201610000 0 O0_0 O -0.4117399135 -0.1622764044 0.0788115725 O1 -0.3770620000 2 O1_0 O -0.3920595738 -0.0433078895 -0.0175443890 O1 -0.3770620000 2 C5_0 C -0.4075188824 0.2344120687 0.1861641915 C3 -0.1201610000 2 H4_0 H -0.4122654172 -0.0124648267 0.1736910691 H 0.1201610000 0 H6_0 H -0.4093052999 0.4852293641 0.1815331480 H 0.1201610000 0 H5_0 H -0.4106128870 0.2276126380 0.2400828218 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_828 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.5666318220 _cell_length_b 23.7463708448 _cell_length_c 13.5195659697 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.5767871048 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7001117015 -0.3736434489 -0.8278372946 S2 -0.0456008000 3 C8_0 C -0.7833749433 -0.3581812784 -0.7110833876 C3 0.4517458000 2 C11_0 C -0.7178301675 -0.4458093000 -0.8096452358 C3 0.0995224000 2 N0_0 N -0.8135577898 -0.3055768642 -0.6730913152 N -0.5066723000 2 C9_0 C -0.8221892122 -0.4081735097 -0.6592007088 C3 -0.4854364000 2 C1_0 C -0.6651342552 -0.4849436796 -0.8914987332 C4 -0.1639421000 3 C10_0 C -0.7845016856 -0.4573983861 -0.7168780376 C3 -0.1193350000 2 C2_0 C -0.7837741946 -0.2528122504 -0.7113984084 C3 0.4659746000 2 H0_0 H -0.8710350789 -0.3032404278 -0.6027787380 H 0.3325750000 0 C0_0 C -0.8974318091 -0.4095145611 -0.5628081271 C2 0.5043514000 1 H1_0 H -0.5209748154 -0.4910027644 -0.8959627154 H 0.0677642000 0 H2_0 H -0.7076184777 -0.4689801477 -0.9634148307 H 0.0677642000 0 H3_0 H -0.7287853604 -0.5259852481 -0.8800068840 H 0.0677642000 0 H8_0 H -0.8111346502 -0.4997685774 -0.6896360967 H 0.1201610000 0 C3_0 C -0.8326381561 -0.2038953672 -0.6545898497 C3 -0.3694294000 2 C7_0 C -0.7061239564 -0.2429387078 -0.8059801286 C3 -0.1393062000 2 N2_0 N -0.9622284846 -0.4112255588 -0.4831875072 N -0.4826460000 1 N1_0 N -0.9144082445 -0.2071896792 -0.5581706493 N 0.6580224000 2 C4_0 C -0.8025922858 -0.1494300810 -0.6920558281 C3 -0.0094750000 2 C6_0 C -0.6788601241 -0.1888526256 -0.8414867609 C3 -0.1201610000 2 H7_0 H -0.6633169721 -0.2777501467 -0.8529804499 H 0.1201610000 0 O0_0 O -0.9467637183 -0.2551872515 -0.5203613153 O1 -0.3770620000 2 O1_0 O -0.9532371336 -0.1631082542 -0.5126163041 O1 -0.3770620000 2 C5_0 C -0.7264698982 -0.1416062753 -0.7846977356 C3 -0.1201610000 2 H4_0 H -0.8415328148 -0.1143229229 -0.6449033480 H 0.1201610000 0 H6_0 H -0.6174847490 -0.1833511351 -0.9144439745 H 0.1201610000 0 H5_0 H -0.7012018026 -0.0996066594 -0.8139635807 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_829 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5470907764 _cell_length_b 7.3773790751 _cell_length_c 15.7946260151 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.3396430865 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7927671112 0.4021868135 0.6708416372 S2 -0.0456008000 3 C8_0 C -0.8143287035 0.3363105013 0.5634467368 C3 0.4517458000 2 C11_0 C -0.6312304349 0.4639599288 0.6790491320 C3 0.0995224000 2 N0_0 N -0.9259979878 0.2722380062 0.5091709826 N -0.5066723000 2 C9_0 C -0.6972175751 0.3568726164 0.5363953048 C3 -0.4854364000 2 C1_0 C -0.5525094996 0.5454342870 0.7606270723 C4 -0.1639421000 3 C10_0 C -0.5948801607 0.4299859992 0.6029041175 C3 -0.1193350000 2 C2_0 C -1.0488862387 0.2418991777 0.5214016206 C3 0.4659746000 2 H0_0 H -0.9210141746 0.2410805242 0.4458491669 H 0.3325750000 0 C0_0 C -0.6842970349 0.3110351263 0.4522405784 C2 0.5043514000 1 H1_0 H -0.4506482225 0.5573533723 0.7560536340 H 0.0677642000 0 H2_0 H -0.5578996192 0.4620268592 0.8173637417 H 0.0677642000 0 H3_0 H -0.5874834119 0.6821950239 0.7710240402 H 0.0677642000 0 H8_0 H -0.4979474550 0.4600541536 0.5939307473 H 0.1201610000 0 C3_0 C -1.1494014682 0.1756551557 0.4507360026 C3 -0.3694294000 2 C7_0 C -1.0840690004 0.2728287128 0.6012453642 C3 -0.1393062000 2 N2_0 N -0.6726879337 0.2723458889 0.3824560965 N -0.4826460000 1 N1_0 N -1.1281836522 0.1414673159 0.3655029133 N 0.6580224000 2 C4_0 C -1.2756342135 0.1422684761 0.4619950621 C3 -0.0094750000 2 C6_0 C -1.2091360961 0.2391304773 0.6108034174 C3 -0.1201610000 2 H7_0 H -1.0128732473 0.3229542877 0.6574892223 H 0.1201610000 0 O0_0 O -1.0161510710 0.1673246620 0.3512489126 O1 -0.3770620000 2 O1_0 O -1.2207878741 0.0876049937 0.3067638501 O1 -0.3770620000 2 C5_0 C -1.3058623762 0.1724077370 0.5413223377 C3 -0.1201610000 2 H4_0 H -1.3478674555 0.0929662998 0.4061651558 H 0.1201610000 0 H6_0 H -1.2305521598 0.2679763603 0.6737251190 H 0.1201610000 0 H5_0 H -1.4037578117 0.1449126949 0.5493935232 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_830 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.5633322231 _cell_length_b 8.3387944259 _cell_length_c 22.1973288982 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4466256430 1.0418198089 0.4159035746 S2 -0.0456008000 3 C8_0 C 0.4379741277 0.8686241450 0.4582377905 C3 0.4517458000 2 C11_0 C 0.4510011141 0.9373178157 0.3481533036 C3 0.0995224000 2 N0_0 N 0.4341918659 0.8551541017 0.5197152911 N -0.5066723000 2 C9_0 C 0.4378983673 0.7336938706 0.4202292622 C3 -0.4854364000 2 C1_0 C 0.4664127341 1.0258674032 0.2899027797 C4 -0.1639421000 3 C10_0 C 0.4449557264 0.7754395589 0.3578893888 C3 -0.1193350000 2 C2_0 C 0.4375831116 0.9674981451 0.5647918757 C3 0.4659746000 2 H0_0 H 0.4351113473 0.7397441457 0.5372656705 H 0.3325750000 0 C0_0 C 0.4345787021 0.5767389445 0.4434756135 C2 0.5043514000 1 H1_0 H 0.6166574786 1.0832272711 0.2850910924 H 0.0677642000 0 H2_0 H 0.3495512094 1.1198058367 0.2857301983 H 0.0677642000 0 H3_0 H 0.4467062256 0.9417113583 0.2523264862 H 0.0677642000 0 H8_0 H 0.4464383562 0.6869406581 0.3219038525 H 0.1201610000 0 C3_0 C 0.4451571081 0.9175006379 0.6266791659 C3 -0.3694294000 2 C7_0 C 0.4346226291 1.1338843541 0.5536201527 C3 -0.1393062000 2 N2_0 N 0.4327001562 0.4486147386 0.4651062846 N -0.4826460000 1 N1_0 N 0.4433671082 0.7522528308 0.6442804172 N 0.6580224000 2 C4_0 C 0.4556621182 1.0317529272 0.6733056147 C3 -0.0094750000 2 C6_0 C 0.4434388726 1.2439260092 0.6000433002 C3 -0.1201610000 2 H7_0 H 0.4251104924 1.1806024043 0.5080089409 H 0.1201610000 0 O0_0 O 0.4399861768 0.6444496632 0.6039707899 O1 -0.3770620000 2 O1_0 O 0.4443307308 0.7163545028 0.6988292615 O1 -0.3770620000 2 C5_0 C 0.4556484912 1.1936988580 0.6603781635 C3 -0.1201610000 2 H4_0 H 0.4646353472 0.9894374031 0.7195318033 H 0.1201610000 0 H6_0 H 0.4415205426 1.3712714186 0.5893059368 H 0.1201610000 0 H5_0 H 0.4655236071 1.2805859411 0.6968554291 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_831 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2018384333 _cell_length_b 16.5269097369 _cell_length_c 10.3864687955 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.8746691572 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7120594447 0.4949589367 0.7964501276 S2 -0.0456008000 3 C8_0 C -0.5268970722 0.4656095389 0.8200476223 C3 0.4517458000 2 C11_0 C -0.5748140707 0.5636789283 0.6569092539 C3 0.0995224000 2 N0_0 N -0.5300395278 0.4092931703 0.9183890549 N -0.5066723000 2 C9_0 C -0.3630791332 0.5083761640 0.7209892777 C3 -0.4854364000 2 C1_0 C -0.6606306022 0.6133117004 0.5862482879 C4 -0.1639421000 3 C10_0 C -0.3931408841 0.5637146138 0.6293906633 C3 -0.1193350000 2 C2_0 C -0.6630620447 0.3538248345 1.0073654695 C3 0.4659746000 2 H0_0 H -0.4067398262 0.4019786917 0.9218376513 H 0.3325750000 0 C0_0 C -0.1889164755 0.4945096637 0.7131548265 C2 0.5043514000 1 H1_0 H -0.7919372827 0.5864179978 0.6027919373 H 0.0677642000 0 H2_0 H -0.5625628613 0.6186915727 0.4661356604 H 0.0677642000 0 H3_0 H -0.6927059609 0.6746255085 0.6336869808 H 0.0677642000 0 H8_0 H -0.2813850528 0.6008064121 0.5442600983 H 0.1201610000 0 C3_0 C -0.6241451815 0.2978288752 1.0942140527 C3 -0.3694294000 2 C7_0 C -0.8419924549 0.3473950990 1.0192069361 C3 -0.1393062000 2 N2_0 N -0.0466830131 0.4812899546 0.7101823601 N -0.4826460000 1 N1_0 N -0.4506734598 0.2978496654 1.0960557550 N 0.6580224000 2 C4_0 C -0.7569235617 0.2386855384 1.1817187589 C3 -0.0094750000 2 C6_0 C -0.9692315846 0.2877090297 1.1040383053 C3 -0.1201610000 2 H7_0 H -0.8824260139 0.3896476389 0.9599138472 H 0.1201610000 0 O0_0 O -0.4304875339 0.2507691505 1.1809952111 O1 -0.3770620000 2 O1_0 O -0.3192558241 0.3455810236 1.0102931210 O1 -0.3770620000 2 C5_0 C -0.9273981443 0.2323725526 1.1861495074 C3 -0.1201610000 2 H4_0 H -0.7196583221 0.1979292197 1.2448581178 H 0.1201610000 0 H6_0 H -1.1034101041 0.2842834545 1.1062514749 H 0.1201610000 0 H5_0 H -1.0273042361 0.1853700177 1.2528202844 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_832 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 29.9256831487 _cell_length_b 3.9664960340 _cell_length_c 39.0535451784 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2423393890 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0977720073 0.6157241276 -0.1654835457 S2 -0.0456008000 3 C8_0 C 0.0475112498 0.8104915108 -0.1564533478 C3 0.4517458000 2 C11_0 C 0.0881412312 0.6160611902 -0.2092602278 C3 0.0995224000 2 N0_0 N 0.0397888066 0.9039504342 -0.1229642368 N -0.5066723000 2 C9_0 C 0.0235878977 0.8697145768 -0.1866857476 C3 -0.4854364000 2 C1_0 C 0.1220305218 0.4868071449 -0.2338316531 C4 -0.1639421000 3 C10_0 C 0.0472692398 0.7548296877 -0.2163202770 C3 -0.1193350000 2 C2_0 C 0.0012072119 0.8923914927 -0.1041348099 C3 0.4659746000 2 H0_0 H 0.0661778531 0.9969375702 -0.1086786151 H 0.3325750000 0 C0_0 C -0.0172471288 1.0463658383 -0.1889871081 C2 0.5043514000 1 H1_0 H 0.1079355026 0.4905510367 -0.2598102166 H 0.0677642000 0 H2_0 H 0.1321312438 0.2276493447 -0.2277856467 H 0.0677642000 0 H3_0 H 0.1525176036 0.6418113393 -0.2330499980 H 0.0677642000 0 H8_0 H 0.0348434932 0.7836550862 -0.2423413037 H 0.1201610000 0 C3_0 C 0.0000403321 1.0324789047 -0.0702894841 C3 -0.3694294000 2 C7_0 C -0.0382734472 0.7388324952 -0.1164483373 C3 -0.1393062000 2 N2_0 N -0.0508515228 1.1956086505 -0.1917534184 N -0.4826460000 1 N1_0 N 0.0379766884 1.1948113032 -0.0549960744 N 0.6580224000 2 C4_0 C -0.0391016377 1.0186617421 -0.0505349824 C3 -0.0094750000 2 C6_0 C -0.0763637061 0.7286251698 -0.0965152632 C3 -0.1201610000 2 H7_0 H -0.0383271888 0.6215575954 -0.1416448230 H 0.1201610000 0 O0_0 O 0.0343026832 1.3308062292 -0.0264321995 O1 -0.3770620000 2 O1_0 O 0.0749520560 1.1995587932 -0.0709980144 O1 -0.3770620000 2 C5_0 C -0.0772013419 0.8688270606 -0.0634681763 C3 -0.1201610000 2 H4_0 H -0.0380881319 1.1284877376 -0.0250434514 H 0.1201610000 0 H6_0 H -0.1063429983 0.6062525424 -0.1064226538 H 0.1201610000 0 H5_0 H -0.1076367110 0.8550264201 -0.0484168096 H 0.1201610000 0 H0_1 H 0.1940769325 0.3369924039 -0.1403314626 H 0.3325750000 0 N0_1 N 0.2204753492 0.4294529984 -0.1260198216 N -0.5066723000 2 C2_1 C 0.2592509363 0.4344120454 -0.1446405601 C3 0.4659746000 2 C8_1 C 0.2130318638 0.5122892212 -0.0922384828 C3 0.4517458000 2 C3_1 C 0.2604857868 0.2879666948 -0.1781664320 C3 -0.3694294000 2 C7_1 C 0.2988345427 0.5875107334 -0.1324699884 C3 -0.1393062000 2 S0_1 S 0.1623917694 0.6951646643 -0.0820797356 S2 -0.0456008000 3 C9_1 C 0.2376378815 0.4470226239 -0.0624573907 C3 -0.4854364000 2 N1_1 N 0.2227378544 0.1199054368 -0.1930606756 N 0.6580224000 2 C4_1 C 0.2996645448 0.2973730485 -0.1978443182 C3 -0.0094750000 2 C6_1 C 0.3370983016 0.5911996308 -0.1522296824 C3 -0.1201610000 2 H7_1 H 0.2989013025 0.7097785462 -0.1075246042 H 0.1201610000 0 C11_1 C 0.1725504947 0.6783842500 -0.0383671723 C3 0.0995224000 2 C0_1 C 0.2787716618 0.2742502152 -0.0613698463 C2 0.5043514000 1 C10_1 C 0.2140473135 0.5455813610 -0.0321826141 C3 -0.1193350000 2 O0_1 O 0.2268060075 -0.0286413758 -0.2209119585 O1 -0.3770620000 2 O1_1 O 0.1855993672 0.1214573416 -0.1772724820 O1 -0.3770620000 2 C5_1 C 0.3379395305 0.4458357495 -0.1850478086 C3 -0.1201610000 2 H4_1 H 0.2984028839 0.1853375891 -0.2232094970 H 0.1201610000 0 H6_1 H 0.3671432132 0.7129532552 -0.1423610374 H 0.1201610000 0 C1_1 C 0.1383955882 0.7911444833 -0.0131649566 C4 -0.1639421000 3 N2_1 N 0.3125701394 0.1258338669 -0.0598912774 N -0.4826460000 1 H8_1 H 0.2272454834 0.5094301559 -0.0064687584 H 0.1201610000 0 H5_1 H 0.3685022423 0.4544756695 -0.2000219467 H 0.1201610000 0 H1_1 H 0.1069032599 0.6514232781 -0.0164893139 H 0.0677642000 0 H2_1 H 0.1306546575 1.0602865171 -0.0160478498 H 0.0677642000 0 H3_1 H 0.1510117125 0.7459531497 0.0128510083 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_833 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.0857614100 _cell_length_b 8.2703616386 _cell_length_c 10.4958678515 _cell_angle_alpha 81.4521892649 _cell_angle_beta 74.5120754875 _cell_angle_gamma 87.9067107912 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1334054168 0.1944237778 0.0177948189 S2 -0.0456008000 3 C8_0 C 0.3314601455 0.3095029939 -0.0818877295 C3 0.4517458000 2 C11_0 C 0.2633285990 0.1085504695 0.1289117111 C3 0.0995224000 2 N0_0 N 0.3196982976 0.4272246845 -0.1888754635 N -0.5066723000 2 C9_0 C 0.4919610949 0.2822008135 -0.0287462601 C3 -0.4854364000 2 C1_0 C 0.1695592521 -0.0119511963 0.2475920808 C4 -0.1639421000 3 C10_0 C 0.4514488623 0.1681206808 0.0916907918 C3 -0.1193350000 2 C2_0 C 0.2933695978 0.3981587056 -0.3077106162 C3 0.4659746000 2 H0_0 H 0.3057611482 0.5486385844 -0.1766683800 H 0.3325750000 0 C0_0 C 0.6745765240 0.3603748099 -0.0905023650 C2 0.5043514000 1 H1_0 H 0.1023601914 -0.1142689622 0.2197069084 H 0.0677642000 0 H2_0 H 0.0535737769 0.0443205768 0.3196952130 H 0.0677642000 0 H3_0 H 0.2791518220 -0.0626542729 0.2989676848 H 0.0677642000 0 H8_0 H 0.5586835284 0.1320935204 0.1478311048 H 0.1201610000 0 C3_0 C 0.2554160510 0.5277993065 -0.4039410103 C3 -0.3694294000 2 C7_0 C 0.3077742873 0.2386119807 -0.3424539741 C3 -0.1393062000 2 N2_0 N 0.8265689693 0.4234349155 -0.1420272475 N -0.4826460000 1 N1_0 N 0.2348705783 0.6938319543 -0.3794113374 N 0.6580224000 2 C4_0 C 0.2370123690 0.4960214895 -0.5281335532 C3 -0.0094750000 2 C6_0 C 0.2887461660 0.2096941864 -0.4648402914 C3 -0.1201610000 2 H7_0 H 0.3354993200 0.1376346759 -0.2704662678 H 0.1201610000 0 O0_0 O 0.2608789384 0.7306813016 -0.2722281940 O1 -0.3770620000 2 O1_0 O 0.1913006634 0.8004457966 -0.4641615818 O1 -0.3770620000 2 C5_0 C 0.2543137938 0.3388785934 -0.5593658322 C3 -0.1201610000 2 H4_0 H 0.2086642099 0.5983589542 -0.5983437220 H 0.1201610000 0 H6_0 H 0.2997313714 0.0843470263 -0.4868339431 H 0.1201610000 0 H5_0 H 0.2410415119 0.3166616573 -0.6562572818 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_834 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.9185785580 _cell_length_b 14.4851171925 _cell_length_c 10.6659918789 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.1901417067 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4197749438 0.8695533131 0.2709566686 S2 -0.0456008000 3 C8_0 C -0.3192155223 0.9831218603 0.3070219357 C3 0.4517458000 2 C11_0 C -0.3066433464 0.8786539911 0.1192657026 C3 0.0995224000 2 N0_0 N -0.3476737753 1.0273141191 0.4191492421 N -0.5066723000 2 C9_0 C -0.1954508793 1.0264173497 0.2038329256 C3 -0.4854364000 2 C1_0 C -0.3410283648 0.7968458778 0.0337266576 C4 -0.1639421000 3 C10_0 C -0.1917417168 0.9658650011 0.0980869692 C3 -0.1193350000 2 C2_0 C -0.4583965695 0.9964421308 0.5286555037 C3 0.4659746000 2 H0_0 H -0.2629679528 1.0950530239 0.4274897020 H 0.3325750000 0 C0_0 C -0.0755047690 1.1181650063 0.2087294955 C2 0.5043514000 1 H1_0 H -0.2430825885 0.8124041086 -0.0557936912 H 0.0677642000 0 H2_0 H -0.6101888550 0.7748099912 0.0112939598 H 0.0677642000 0 H3_0 H -0.1963664812 0.7375600944 0.0771206614 H 0.0677642000 0 H8_0 H -0.1014283275 0.9871620308 0.0101513297 H 0.1201610000 0 C3_0 C -0.4253825782 1.0539238719 0.6390405261 C3 -0.3694294000 2 C7_0 C -0.6046522960 0.9081359649 0.5407211900 C3 -0.1393062000 2 N2_0 N 0.0301501934 1.1939059026 0.2161540794 N -0.4826460000 1 N1_0 N -0.2614490269 1.1424390756 0.6433432130 N 0.6580224000 2 C4_0 C -0.5393778858 1.0233159208 0.7518924809 C3 -0.0094750000 2 C6_0 C -0.7136698831 0.8790962783 0.6526139045 C3 -0.1201610000 2 H7_0 H -0.6387768666 0.8609943725 0.4609437852 H 0.1201610000 0 O0_0 O -0.1809066933 1.1778735262 0.5423357805 O1 -0.3770620000 2 O1_0 O -0.1967049138 1.1825812953 0.7471488292 O1 -0.3770620000 2 C5_0 C -0.6830889727 0.9368853774 0.7592663846 C3 -0.1201610000 2 H4_0 H -0.5103676507 1.0703939231 0.8319625439 H 0.1201610000 0 H6_0 H -0.8257584703 0.8106276583 0.6579646489 H 0.1201610000 0 H5_0 H -0.7717234789 0.9133862913 0.8465397166 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_835 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1178607490 _cell_length_b 7.4323641945 _cell_length_c 23.3812930900 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.3660319267 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1667998754 1.4049505650 0.3836879562 S2 -0.0456008000 3 C8_0 C -0.2881573328 1.4145180872 0.3855643750 C3 0.4517458000 2 C11_0 C -0.1885260466 1.3222621425 0.3127291993 C3 0.0995224000 2 N0_0 N -0.3285717904 1.4788492362 0.4301223023 N -0.5066723000 2 C9_0 C -0.3434483794 1.3532871201 0.3324661648 C3 -0.4854364000 2 C1_0 C -0.1055466898 1.2822637709 0.2838965785 C4 -0.1639421000 3 C10_0 C -0.2854263835 1.3028630162 0.2913512005 C3 -0.1193350000 2 C2_0 C -0.2897922220 1.5133126014 0.4874985037 C3 0.4659746000 2 H0_0 H -0.4008504608 1.5149985526 0.4200388783 H 0.3325750000 0 C0_0 C -0.4442266399 1.3305151408 0.3248508010 C2 0.5043514000 1 H1_0 H -0.0546167210 1.1871518640 0.3096467117 H 0.0677642000 0 H2_0 H -0.0654351874 1.4052557753 0.2775167351 H 0.0677642000 0 H3_0 H -0.1322997478 1.2200691259 0.2411836896 H 0.0677642000 0 H8_0 H -0.3163340811 1.2543221675 0.2477561537 H 0.1201610000 0 C3_0 C -0.3465119261 1.6022262213 0.5235696848 C3 -0.3694294000 2 C7_0 C -0.1946594373 1.4642888344 0.5141747993 C3 -0.1393062000 2 N2_0 N -0.5273986409 1.3079971654 0.3211629664 N -0.4826460000 1 N1_0 N -0.4404469139 1.6742386907 0.5006241299 N 0.6580224000 2 C4_0 C -0.3106510904 1.6277678707 0.5835067364 C3 -0.0094750000 2 C6_0 C -0.1592696472 1.4971743343 0.5727747064 C3 -0.1201610000 2 H7_0 H -0.1478234973 1.3959393003 0.4893485750 H 0.1201610000 0 O0_0 O -0.4803770619 1.6406867761 0.4481251888 O1 -0.3770620000 2 O1_0 O -0.4810350266 1.7701862006 0.5321919451 O1 -0.3770620000 2 C5_0 C -0.2175353413 1.5764794955 0.6081162267 C3 -0.1201610000 2 H4_0 H -0.3584197201 1.6878404717 0.6094778298 H 0.1201610000 0 H6_0 H -0.0853639026 1.4566395192 0.5911948475 H 0.1201610000 0 H5_0 H -0.1902220066 1.5955919231 0.6546109020 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_836 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.6090863318 _cell_length_b 8.4327396074 _cell_length_c 21.9669687389 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.5478051126 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6083833121 0.1935667206 0.6439219171 S2 -0.0456008000 3 C8_0 C 0.6097859287 0.3635932983 0.6879735731 C3 0.4517458000 2 C11_0 C 0.5889176157 0.2976088384 0.5735551969 C3 0.0995224000 2 N0_0 N 0.6248359272 0.3731725755 0.7521179894 N -0.5066723000 2 C9_0 C 0.5956979698 0.4973244893 0.6483493457 C3 -0.4854364000 2 C1_0 C 0.5803516075 0.2102748770 0.5132825309 C4 -0.1639421000 3 C10_0 C 0.5843101585 0.4571380538 0.5836634413 C3 -0.1193350000 2 C2_0 C 0.6368789448 0.2578344900 0.7975990603 C3 0.4659746000 2 H0_0 H 0.6294332547 0.4856860716 0.7716538285 H 0.3325750000 0 C0_0 C 0.5978529562 0.6537965146 0.6711084823 C2 0.5043514000 1 H1_0 H 0.5041743982 0.1575678822 0.4944127214 H 0.0677642000 0 H2_0 H 0.6366531326 0.1139611820 0.5201999041 H 0.0677642000 0 H3_0 H 0.5951334931 0.2914430623 0.4776614738 H 0.0677642000 0 H8_0 H 0.5754006581 0.5450137013 0.5463643823 H 0.1201610000 0 C3_0 C 0.6584385778 0.3000345710 0.8631988255 C3 -0.3694294000 2 C7_0 C 0.6288004273 0.0942993385 0.7833093081 C3 -0.1393062000 2 N2_0 N 0.6014723789 0.7838178147 0.6903572420 N -0.4826460000 1 N1_0 N 0.6671495238 0.4609307190 0.8844766083 N 0.6580224000 2 C4_0 C 0.6721109254 0.1819593910 0.9100366418 C3 -0.0094750000 2 C6_0 C 0.6418052256 -0.0195582803 0.8301041351 C3 -0.1201610000 2 H7_0 H 0.6104608972 0.0525033622 0.7347744473 H 0.1201610000 0 O0_0 O 0.6481339367 0.5721286993 0.8441439072 O1 -0.3770620000 2 O1_0 O 0.6931279422 0.4897226580 0.9424646370 O1 -0.3770620000 2 C5_0 C 0.6644713528 0.0233975716 0.8940465595 C3 -0.1201610000 2 H4_0 H 0.6880742115 0.2199951831 0.9589801483 H 0.1201610000 0 H6_0 H 0.6337160258 -0.1440322296 0.8165262474 H 0.1201610000 0 H5_0 H 0.6762707614 -0.0672050602 0.9304755996 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_837 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.4261979851 _cell_length_b 8.4417599056 _cell_length_c 15.5503334000 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.6492868989 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7789105265 0.4367028845 0.2390780699 S2 -0.0456008000 3 C8_0 C -0.8618888937 0.6050750008 0.1925115803 C3 0.4517458000 2 C11_0 C -0.6410155179 0.5432623764 0.2996718655 C3 0.0995224000 2 N0_0 N -0.9871587221 0.6122620091 0.1351660710 N -0.5066723000 2 C9_0 C -0.7829328373 0.7397689149 0.2237082865 C3 -0.4854364000 2 C1_0 C -0.5298204387 0.4598949191 0.3616481320 C4 -0.1639421000 3 C10_0 C -0.6578685156 0.7021120614 0.2842477401 C3 -0.1193350000 2 C2_0 C -1.0720789503 0.4958177308 0.0932863706 C3 0.4659746000 2 H0_0 H -1.0287963485 0.7237507040 0.1191723137 H 0.3325750000 0 C0_0 C -0.8238919250 0.8951635625 0.1981891709 C2 0.5043514000 1 H1_0 H -0.4914487328 0.3517987984 0.3331280218 H 0.0677642000 0 H2_0 H -0.5726940259 0.4249174053 0.4209179254 H 0.0677642000 0 H3_0 H -0.4381563615 0.5390213401 0.3806455678 H 0.0677642000 0 H8_0 H -0.5849383594 0.7909253890 0.3166757370 H 0.1201610000 0 C3_0 C -1.2042587233 0.5350538847 0.0386055759 C3 -0.3694294000 2 C7_0 C -1.0355530809 0.3335507374 0.0997726590 C3 -0.1393062000 2 N2_0 N -0.8571219359 1.0248971463 0.1773014291 N -0.4826460000 1 N1_0 N -1.2516973193 0.6950122398 0.0224473854 N 0.6580224000 2 C4_0 C -1.2937112747 0.4155044391 -0.0028994794 C3 -0.0094750000 2 C6_0 C -1.1239752640 0.2182582093 0.0573293140 C3 -0.1201610000 2 H7_0 H -0.9357539699 0.2939557223 0.1379244639 H 0.1201610000 0 O0_0 O -1.1749002934 0.8079470273 0.0575173974 O1 -0.3770620000 2 O1_0 O -1.3679844217 0.7209805265 -0.0255848163 O1 -0.3770620000 2 C5_0 C -1.2551598524 0.2581222149 0.0065955887 C3 -0.1201610000 2 H4_0 H -1.3932827542 0.4517281584 -0.0426332189 H 0.1201610000 0 H6_0 H -1.0903796385 0.0949314847 0.0644689967 H 0.1201610000 0 H5_0 H -1.3249715261 0.1660755168 -0.0249744663 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_838 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 7.5771185905 _cell_length_b 7.8324656165 _cell_length_c 21.5690407887 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.1185872918 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2936729958 0.6967251084 0.3281587509 S2 -0.0456008000 3 C8_0 C -0.2376565360 0.9040174387 0.3140540191 C3 0.4517458000 2 C11_0 C -0.2468631747 0.7316386571 0.4113857653 C3 0.0995224000 2 N0_0 N -0.2563949274 0.9769732686 0.2544011033 N -0.5066723000 2 C9_0 C -0.1833246891 0.9962765560 0.3726323418 C3 -0.4854364000 2 C1_0 C -0.2640662626 0.5900025495 0.4551991026 C4 -0.1639421000 3 C10_0 C -0.1912373494 0.8965057849 0.4271779947 C3 -0.1193350000 2 C2_0 C -0.2605429610 0.9041443971 0.1961009578 C3 0.4659746000 2 H0_0 H -0.2771417816 1.1076702250 0.2500554578 H 0.3325750000 0 C0_0 C -0.1169143142 1.1651934454 0.3763004763 C2 0.5043514000 1 H1_0 H -0.3994662818 0.5259971202 0.4373603094 H 0.0677642000 0 H2_0 H -0.2467326713 0.6404177414 0.5041908106 H 0.0677642000 0 H3_0 H -0.1573365465 0.4922836962 0.4583846881 H 0.0677642000 0 H8_0 H -0.1536162325 0.9459341876 0.4766839361 H 0.1201610000 0 C3_0 C -0.3118096468 1.0037017970 0.1375512065 C3 -0.3694294000 2 C7_0 C -0.2148272125 0.7312359236 0.1904045600 C3 -0.1393062000 2 N2_0 N -0.0564392723 1.3036625990 0.3789166601 N -0.4826460000 1 N1_0 N -0.3662665165 1.1795247459 0.1360670598 N 0.6580224000 2 C4_0 C -0.3145387945 0.9304410085 0.0778069271 C3 -0.0094750000 2 C6_0 C -0.2153759006 0.6621809649 0.1312496604 C3 -0.1201610000 2 H7_0 H -0.1750596755 0.6509287569 0.2336939485 H 0.1201610000 0 O0_0 O -0.3482009026 1.2572784159 0.1892207116 O1 -0.3770620000 2 O1_0 O -0.4308644760 1.2521875362 0.0823279936 O1 -0.3770620000 2 C5_0 C -0.2658142100 0.7618862472 0.0742405370 C3 -0.1201610000 2 H4_0 H -0.3557415646 1.0116920033 0.0348556227 H 0.1201610000 0 H6_0 H -0.1743745665 0.5294097099 0.1293982060 H 0.1201610000 0 H5_0 H -0.2681530580 0.7074195210 0.0276098411 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_839 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 22.0929052252 _cell_length_b 8.3609935511 _cell_length_c 13.3031566816 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5849662180 0.2882150941 0.5896815030 S2 -0.0456008000 3 C8_0 C 0.5435545651 0.1163913463 0.6107820089 C3 0.4517458000 2 C11_0 C 0.6528905736 0.1844022204 0.5818008549 C3 0.0995224000 2 N0_0 N 0.4822225613 0.1041814330 0.6245182711 N -0.5066723000 2 C9_0 C 0.5819116006 -0.0176997664 0.6101681711 C3 -0.4854364000 2 C1_0 C 0.7108103205 0.2723415105 0.5654222849 C4 -0.1639421000 3 C10_0 C 0.6438378424 0.0237927250 0.5941976120 C3 -0.1193350000 2 C2_0 C 0.4379360629 0.2179112525 0.6360501875 C3 0.4659746000 2 H0_0 H 0.4643930491 -0.0103451572 0.6298447149 H 0.3325750000 0 C0_0 C 0.5602038776 -0.1750515609 0.6217302058 C2 0.5043514000 1 H1_0 H 0.7214539176 0.3502518767 0.6298103170 H 0.0677642000 0 H2_0 H 0.7091935733 0.3474210055 0.4976279064 H 0.0677642000 0 H3_0 H 0.7479264340 0.1863375090 0.5560692935 H 0.0677642000 0 H8_0 H 0.6800346773 -0.0641756477 0.5923709464 H 0.1201610000 0 C3_0 C 0.3757445394 0.1707680295 0.6470406075 C3 -0.3694294000 2 C7_0 C 0.4503239843 0.3833544409 0.6384426345 C3 -0.1393062000 2 N2_0 N 0.5409719990 -0.3050164906 0.6292021059 N -0.4826460000 1 N1_0 N 0.3571624000 0.0068379484 0.6498344627 N 0.6580224000 2 C4_0 C 0.3299514863 0.2865222208 0.6579733400 C3 -0.0094750000 2 C6_0 C 0.4047759443 0.4948673875 0.6512333262 C3 -0.1201610000 2 H7_0 H 0.4963502345 0.4282806388 0.6322733766 H 0.1201610000 0 O0_0 O 0.3969815525 -0.1021774596 0.6458116178 O1 -0.3770620000 2 O1_0 O 0.3023360816 -0.0267360608 0.6565271241 O1 -0.3770620000 2 C5_0 C 0.3440278705 0.4474114957 0.6603980371 C3 -0.1201610000 2 H4_0 H 0.2834648483 0.2458550378 0.6657923486 H 0.1201610000 0 H6_0 H 0.4167737910 0.6209446370 0.6548405394 H 0.1201610000 0 H5_0 H 0.3082506076 0.5354957334 0.6704592715 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_840 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2226336061 _cell_length_b 7.9962048368 _cell_length_c 20.8674400236 _cell_angle_alpha 86.8185552348 _cell_angle_beta 100.0961600947 _cell_angle_gamma 64.1184219452 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7315476844 0.4470605596 0.9586774093 S2 -0.0456008000 3 C8_0 C 0.9363995323 0.2924545341 0.9398030103 C3 0.4517458000 2 C11_0 C 0.6164715772 0.5220658373 0.8763820193 C3 0.0995224000 2 N0_0 N 1.0964827625 0.1681097299 0.9831563172 N -0.5066723000 2 C9_0 C 0.9151512773 0.3040229171 0.8712275297 C3 -0.4854364000 2 C1_0 C 0.4195623303 0.6677441166 0.8575361758 C4 -0.1639421000 3 C10_0 C 0.7324155136 0.4336041044 0.8362117995 C3 -0.1193350000 2 C2_0 C 1.1500174767 0.1434007762 1.0503529812 C3 0.4659746000 2 H0_0 H 1.1992193384 0.0706338968 0.9633244858 H 0.3325750000 0 C0_0 C 1.0607581594 0.2034968446 0.8404729188 C2 0.5043514000 1 H1_0 H 0.3343339143 0.6399055691 0.8874021291 H 0.0677642000 0 H2_0 H 0.3631682978 0.6691312878 0.8056611346 H 0.0677642000 0 H3_0 H 0.4046912481 0.8091164343 0.8629665939 H 0.0677642000 0 H8_0 H 0.6918247490 0.4619614257 0.7827704419 H 0.1201610000 0 C3_0 C 1.3243721732 -0.0093546148 1.0840160347 C3 -0.3694294000 2 C7_0 C 1.0416243985 0.2638173421 1.0899469708 C3 -0.1393062000 2 N2_0 N 1.1816856790 0.1241333687 0.8141641455 N -0.4826460000 1 N1_0 N 1.4489046897 -0.1417513193 1.0502482346 N 0.6580224000 2 C4_0 C 1.3819891224 -0.0351222236 1.1528751562 C3 -0.0094750000 2 C6_0 C 1.1011484408 0.2349494578 1.1577557506 C3 -0.1201610000 2 H7_0 H 0.9110919683 0.3854554490 1.0670581247 H 0.1201610000 0 O0_0 O 1.5957610971 -0.2738131541 1.0824053192 O1 -0.3770620000 2 O1_0 O 1.4068183117 -0.1224088268 0.9878556342 O1 -0.3770620000 2 C5_0 C 1.2720192789 0.0848689095 1.1899090049 C3 -0.1201610000 2 H4_0 H 1.5178462011 -0.1493209532 1.1752880927 H 0.1201610000 0 H6_0 H 1.0139264676 0.3326716191 1.1862078164 H 0.1201610000 0 H5_0 H 1.3184080126 0.0646702466 1.2432142442 H 0.1201610000 0 H5_1 H 0.4049706378 0.3888007832 0.7412591165 H 0.1201610000 0 C5_1 C 0.2986663732 0.4605617885 0.6963596971 C3 -0.1201610000 2 C4_1 C 0.1219402947 0.4792518441 0.6921555880 C3 -0.0094750000 2 C6_1 C 0.3400426190 0.5331531087 0.6419727334 C3 -0.1201610000 2 C3_1 C -0.0161436899 0.5695706173 0.6342377810 C3 -0.3694294000 2 H4_1 H 0.0861755315 0.4212839237 0.7327380159 H 0.1201610000 0 C7_1 C 0.2067297083 0.6205893728 0.5843154349 C3 -0.1393062000 2 H6_1 H 0.4779727570 0.5222774514 0.6445235673 H 0.1201610000 0 N1_1 N -0.1956625740 0.5846331241 0.6351658119 N 0.6580224000 2 C2_1 C 0.0242347429 0.6417722656 0.5776439163 C3 0.4659746000 2 H7_1 H 0.2455784789 0.6748868089 0.5437970865 H 0.1201610000 0 O0_1 O -0.2245126770 0.5320683655 0.6878427795 O1 -0.3770620000 2 O1_1 O -0.3218835382 0.6502443620 0.5830892322 O1 -0.3770620000 2 N0_1 N -0.1105255529 0.7267489353 0.5212205546 N -0.5066723000 2 C8_1 C -0.1094851057 0.8085215110 0.4618570581 C3 0.4517458000 2 H0_1 H -0.2351401806 0.7309386253 0.5265772864 H 0.3325750000 0 S0_1 S 0.0772671591 0.8200196963 0.4384273197 S2 -0.0456008000 3 C9_1 C -0.2672056827 0.8943965674 0.4099837278 C3 -0.4854364000 2 C11_1 C -0.0509515082 0.9343474608 0.3598171689 C3 0.0995224000 2 C0_1 C -0.4399079832 0.9047941149 0.4149804998 C2 0.5043514000 1 C10_1 C -0.2306041193 0.9640659249 0.3524811803 C3 -0.1193350000 2 C1_1 C 0.0390813608 0.9838575429 0.3109529149 C4 -0.1639421000 3 N2_1 N -0.5821426102 0.9112594902 0.4200081264 N -0.4826460000 1 H8_1 H -0.3346407003 1.0326281346 0.3069339098 H 0.1201610000 0 H1_1 H 0.1439739181 0.8569969501 0.2972012413 H 0.0677642000 0 H2_1 H -0.0658901897 1.0650143072 0.2662103752 H 0.0677642000 0 H3_1 H 0.1095015913 1.0652550156 0.3306655546 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_841 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.3404548752 _cell_length_b 13.3745308042 _cell_length_c 21.9564684148 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7098420805 0.0958495280 0.5853386432 S2 -0.0456008000 3 C8_0 C 0.8840010798 0.1097891534 0.5438461575 C3 0.4517458000 2 C11_0 C 0.8128519095 0.0770387726 0.6531642682 C3 0.0995224000 2 N0_0 N 0.8985373535 0.1286500168 0.4828719492 N -0.5066723000 2 C9_0 C 1.0180380015 0.0992571281 0.5821257015 C3 -0.4854364000 2 C1_0 C 0.7226521800 0.0621944097 0.7111401725 C4 -0.1639421000 3 C10_0 C 0.9749013492 0.0807965843 0.6439799088 C3 -0.1193350000 2 C2_0 C 0.7881631012 0.1404569284 0.4373609763 C3 0.4659746000 2 H0_0 H 1.0143635163 0.1365288877 0.4661605674 H 0.3325750000 0 C0_0 C 1.1759031040 0.1082224214 0.5601737913 C2 0.5043514000 1 H1_0 H 0.6386389668 -0.0010423548 0.7081917277 H 0.0677642000 0 H2_0 H 0.6534193172 0.1295741821 0.7229870077 H 0.0677642000 0 H3_0 H 0.8073001518 0.0465379025 0.7482343395 H 0.0677642000 0 H8_0 H 1.0626712601 0.0713981385 0.6801087887 H 0.1201610000 0 C3_0 C 0.8408024527 0.1604362203 0.3762188421 C3 -0.3694294000 2 C7_0 C 0.6211723475 0.1339852237 0.4470582708 C3 -0.1393062000 2 N2_0 N 1.3056442482 0.1158972330 0.5402546156 N -0.4826460000 1 N1_0 N 1.0063805795 0.1710998680 0.3605232566 N 0.6580224000 2 C4_0 C 0.7288866842 0.1719773948 0.3287216404 C3 -0.0094750000 2 C6_0 C 0.5134320341 0.1462040438 0.3998100424 C3 -0.1201610000 2 H7_0 H 0.5726265371 0.1192339248 0.4921268042 H 0.1201610000 0 O0_0 O 1.1123609650 0.1588828918 0.4012416629 O1 -0.3770620000 2 O1_0 O 1.0449027467 0.1923175687 0.3070024445 O1 -0.3770620000 2 C5_0 C 0.5665520440 0.1648091597 0.3400650175 C3 -0.1201610000 2 H4_0 H 0.7735029585 0.1871913280 0.2831255436 H 0.1201610000 0 H6_0 H 0.3854879551 0.1419060370 0.4094165206 H 0.1201610000 0 H5_0 H 0.4813910210 0.1751700018 0.3030427992 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_842 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.8362363633 _cell_length_b 14.2685254775 _cell_length_c 10.8806032863 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.3879684345 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5742158081 0.8746307313 0.2991285267 S2 -0.0456008000 3 C8_0 C -0.4357561910 0.9886127591 0.3170205715 C3 0.4517458000 2 C11_0 C -0.4353968903 0.8738939984 0.1424734945 C3 0.0995224000 2 N0_0 N -0.4934329330 1.0390001237 0.4252132329 N -0.5066723000 2 C9_0 C -0.2915244919 1.0252712267 0.2041908717 C3 -0.4854364000 2 C1_0 C -0.4695050770 0.7871013936 0.0680225825 C4 -0.1639421000 3 C10_0 C -0.2944345258 0.9588220394 0.1057481362 C3 -0.1193350000 2 C2_0 C -0.5353516914 1.0043317284 0.5435864245 C3 0.4659746000 2 H0_0 H -0.5545419255 1.1091809512 0.4203838650 H 0.3325750000 0 C0_0 C -0.1519237107 1.1166880173 0.1927826116 C2 0.5043514000 1 H1_0 H -0.3179621745 0.7930948484 -0.0224560214 H 0.0677642000 0 H2_0 H -0.7431343830 0.7724840896 0.0529467197 H 0.0677642000 0 H3_0 H -0.3719445402 0.7256539815 0.1148911388 H 0.0677642000 0 H8_0 H -0.1883336531 0.9737303809 0.0113891722 H 0.1201610000 0 C3_0 C -0.7000592378 1.0586430739 0.6432953968 C3 -0.3694294000 2 C7_0 C -0.4161698158 0.9138899480 0.5724305319 C3 -0.1393062000 2 N2_0 N -0.0323149426 1.1922511963 0.1857334399 N -0.4826460000 1 N1_0 N -0.8389816800 1.1502632255 0.6254409171 N 0.6580224000 2 C4_0 C -0.7437180972 1.0220859934 0.7638867304 C3 -0.0094750000 2 C6_0 C -0.4610160953 0.8791304767 0.6915475509 C3 -0.1201610000 2 H7_0 H -0.2794761582 0.8711519948 0.5001296265 H 0.1201610000 0 O0_0 O -0.7732655862 1.1906663773 0.5223218428 O1 -0.3770620000 2 O1_0 O -1.0254355450 1.1878017184 0.7122262988 O1 -0.3770620000 2 C5_0 C -0.6276483421 0.9332090250 0.7881984528 C3 -0.1201610000 2 H4_0 H -0.8727963341 1.0663386294 0.8359748850 H 0.1201610000 0 H6_0 H -0.3595387757 0.8098874922 0.7108250944 H 0.1201610000 0 H5_0 H -0.6636552700 0.9051119357 0.8815347876 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_843 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 43.2226470221 _cell_length_b 29.4343309442 _cell_length_c 3.8939644768 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4335123376 -0.6563759334 1.0208288489 S2 -0.0456008000 3 C8_0 C -0.4242443138 -0.7132978383 0.9998134375 C3 0.4517458000 2 C11_0 C -0.4698260950 -0.6646563986 0.8409900355 C3 0.0995224000 2 N0_0 N -0.3971116550 -0.7333069225 1.1022777968 N -0.5066723000 2 C9_0 C -0.4487178095 -0.7378128663 0.8507328252 C3 -0.4854364000 2 C1_0 C -0.4912776191 -0.6255405240 0.7912786355 C4 -0.1639421000 3 C10_0 C -0.4744134378 -0.7094843020 0.7637792317 C3 -0.1193350000 2 C2_0 C -0.3715748925 -0.7161264229 1.2657354528 C3 0.4659746000 2 H0_0 H -0.3944725999 -0.7676412251 1.0499994982 H 0.3325750000 0 C0_0 C -0.4474467064 -0.7850155852 0.7924549578 C2 0.5043514000 1 H1_0 H -0.4804189667 -0.5983924673 0.6395473466 H 0.0677642000 0 H2_0 H -0.4982218924 -0.6107914734 1.0389983497 H 0.0677642000 0 H3_0 H -0.5122954209 -0.6371565301 0.6599943663 H 0.0677642000 0 H8_0 H -0.4955064871 -0.7222550273 0.6464301519 H 0.1201610000 0 C3_0 C -0.3454109169 -0.7448103508 1.3332405476 C3 -0.3694294000 2 C7_0 C -0.3692367389 -0.6704481124 1.3743344325 C3 -0.1393062000 2 N2_0 N -0.4462231506 -0.8243009528 0.7448432354 N -0.4826460000 1 N1_0 N -0.3439539670 -0.7911840949 1.2238209197 N 0.6580224000 2 C4_0 C -0.3191942316 -0.7277890123 1.5051243792 C3 -0.0094750000 2 C6_0 C -0.3432163159 -0.6544334215 1.5419315937 C3 -0.1201610000 2 H7_0 H -0.3879866936 -0.6466180752 1.3286349833 H 0.1201610000 0 O0_0 O -0.3672707552 -0.8089626017 1.0776791000 O1 -0.3770620000 2 O1_0 O -0.3197347695 -0.8133234991 1.2705063251 O1 -0.3770620000 2 C5_0 C -0.3179907495 -0.6830959126 1.6105199275 C3 -0.1201610000 2 H4_0 H -0.3002095350 -0.7512579176 1.5517708006 H 0.1201610000 0 H6_0 H -0.3423182965 -0.6190518986 1.6227594817 H 0.1201610000 0 H5_0 H -0.2980286475 -0.6699412108 1.7484334437 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_844 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7685764475 _cell_length_b 8.5381742253 _cell_length_c 10.4174164334 _cell_angle_alpha 82.1778591486 _cell_angle_beta 78.9924145388 _cell_angle_gamma 62.2452171870 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1663456962 0.2214878061 0.1006780164 S2 -0.0456008000 3 C8_0 C 0.2137205043 0.0025909425 0.1374218398 C3 0.4517458000 2 C11_0 C 0.1035868411 0.2726007678 0.2641891228 C3 0.0995224000 2 N0_0 N 0.2603528231 -0.1228724679 0.0501694540 N -0.5066723000 2 C9_0 C 0.1889962806 -0.0298622687 0.2738840767 C3 -0.4854364000 2 C1_0 C 0.0378703838 0.4560715726 0.3021918780 C4 -0.1639421000 3 C10_0 C 0.1243147827 0.1254333676 0.3435991511 C3 -0.1193350000 2 C2_0 C 0.2966119509 -0.1189503267 -0.0838728954 C3 0.4659746000 2 H0_0 H 0.2641367754 -0.2426405870 0.0888519322 H 0.3325750000 0 C0_0 C 0.2265420194 -0.1970928073 0.3368968469 C2 0.5043514000 1 H1_0 H -0.0436345816 0.5556081145 0.2295341010 H 0.0677642000 0 H2_0 H 0.1622572616 0.4789154092 0.3129821123 H 0.0677642000 0 H3_0 H -0.0590912599 0.4770659094 0.3966319925 H 0.0677642000 0 H8_0 H 0.0909687976 0.1276647844 0.4497449508 H 0.1201610000 0 C3_0 C 0.3267141633 -0.2667631364 -0.1525534312 C3 -0.3694294000 2 C7_0 C 0.3075902494 0.0263897519 -0.1614837794 C3 -0.1393062000 2 N2_0 N 0.2590974668 -0.3339499769 0.3937717024 N -0.4826460000 1 N1_0 N 0.3162038534 -0.4214962308 -0.0865918164 N 0.6580224000 2 C4_0 C 0.3672415211 -0.2656168200 -0.2899185382 C3 -0.0094750000 2 C6_0 C 0.3457444967 0.0253694975 -0.2968030933 C3 -0.1201610000 2 H7_0 H 0.2910863940 0.1404545577 -0.1154722176 H 0.1201610000 0 O0_0 O 0.2786462502 -0.4296828345 0.0376179020 O1 -0.3770620000 2 O1_0 O 0.3426683166 -0.5447576130 -0.1516901828 O1 -0.3770620000 2 C5_0 C 0.3769412071 -0.1210311022 -0.3621214423 C3 -0.1201610000 2 H4_0 H 0.3915384181 -0.3814506324 -0.3373905821 H 0.1201610000 0 H6_0 H 0.3523713431 0.1410131554 -0.3519801496 H 0.1201610000 0 H5_0 H 0.4083847790 -0.1220692941 -0.4683880393 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_845 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4944416608 _cell_length_b 8.2052913159 _cell_length_c 10.1190882217 _cell_angle_alpha 95.4038815612 _cell_angle_beta 106.1267568324 _cell_angle_gamma 82.1741442484 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0373195141 0.2070708331 0.6613084591 S2 -0.0456008000 3 C8_0 C 0.1011681647 0.4038712329 0.7012461432 C3 0.4517458000 2 C11_0 C -0.1953858845 0.2774251717 0.5872246277 C3 0.0995224000 2 N0_0 N 0.2781247526 0.4468517395 0.7589263275 N -0.5066723000 2 C9_0 C -0.0558743270 0.5207201020 0.6606672827 C3 -0.4854364000 2 C1_0 C -0.3334633794 0.1578853886 0.5250482164 C4 -0.1639421000 3 C10_0 C -0.2221918078 0.4460894976 0.5954949469 C3 -0.1193350000 2 C2_0 C 0.4436168020 0.3560365550 0.8184346075 C3 0.4659746000 2 H0_0 H 0.2946838167 0.5705585596 0.7610046166 H 0.3325750000 0 C0_0 C -0.0481879896 0.6921038849 0.6823324849 C2 0.5043514000 1 H1_0 H -0.4758631515 0.2168029147 0.5189802522 H 0.0677642000 0 H2_0 H -0.3073997534 0.0493983815 0.5862856488 H 0.0677642000 0 H3_0 H -0.3274543788 0.1152312415 0.4198079696 H 0.0677642000 0 H8_0 H -0.3572366342 0.5178665492 0.5577310919 H 0.1201610000 0 C3_0 C 0.6096252950 0.4360349578 0.8756483633 C3 -0.3694294000 2 C7_0 C 0.4615912325 0.1839822548 0.8306416902 C3 -0.1393062000 2 N2_0 N -0.0409897199 0.8344464796 0.7005240132 N -0.4826460000 1 N1_0 N 0.6124827464 0.6094134400 0.8708355040 N 0.6580224000 2 C4_0 C 0.7793460129 0.3455381917 0.9409005763 C3 -0.0094750000 2 C6_0 C 0.6307797551 0.0968966802 0.8939551383 C3 -0.1201610000 2 H7_0 H 0.3399402366 0.1172116275 0.7922411971 H 0.1201610000 0 O0_0 O 0.4663037507 0.6965453591 0.8068019144 O1 -0.3770620000 2 O1_0 O 0.7585657468 0.6726791123 0.9295980073 O1 -0.3770620000 2 C5_0 C 0.7909936696 0.1778080420 0.9500755386 C3 -0.1201610000 2 H4_0 H 0.9015759314 0.4105241412 0.9831920745 H 0.1201610000 0 H6_0 H 0.6380743683 -0.0359171323 0.9000056219 H 0.1201610000 0 H5_0 H 0.9233121843 0.1110198696 1.0025714698 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_846 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1400177038 _cell_length_b 35.3472771922 _cell_length_c 10.0852118359 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.1881703992 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6970212558 0.9714441493 0.3191317453 S2 -0.0456008000 3 C8_0 C -0.7325639117 0.9838851777 0.1639584151 C3 0.4517458000 2 C11_0 C -0.7548074130 1.0165528502 0.3912231477 C3 0.0995224000 2 N0_0 N -0.7087298874 0.9617895571 0.0476916273 N -0.5066723000 2 C9_0 C -0.7860828522 1.0222357776 0.1689495188 C3 -0.4854364000 2 C1_0 C -0.7434127663 1.0255490358 0.5326658432 C4 -0.1639421000 3 C10_0 C -0.7997291036 1.0400696307 0.2989491507 C3 -0.1193350000 2 C2_0 C -0.6864761635 0.9236020562 0.0253615960 C3 0.4659746000 2 H0_0 H -0.7235408311 0.9753184899 -0.0394230999 H 0.3325750000 0 C0_0 C -0.8192603330 1.0401448086 0.0545193959 C2 0.5043514000 1 H1_0 H -0.8519099528 1.0478382583 0.5843214799 H 0.0677642000 0 H2_0 H -0.5933027620 1.0360655789 0.5209666162 H 0.0677642000 0 H3_0 H -0.7752000268 1.0010411218 0.6039238584 H 0.0677642000 0 H8_0 H -0.8418848913 1.0695520727 0.3222374664 H 0.1201610000 0 C3_0 C -0.6709636835 0.9080108669 -0.1097672443 C3 -0.3694294000 2 C7_0 C -0.6785397985 0.8977654277 0.1298877370 C3 -0.1393062000 2 N2_0 N -0.8431895561 1.0541273979 -0.0435819306 N -0.4826460000 1 N1_0 N -0.6797119540 0.9309733786 -0.2242320298 N 0.6580224000 2 C4_0 C -0.6487553646 0.8687908299 -0.1343362785 C3 -0.0094750000 2 C6_0 C -0.6588824142 0.8592792885 0.1037137701 C3 -0.1201610000 2 H7_0 H -0.6901872177 0.9080780501 0.2340730047 H 0.1201610000 0 O0_0 O -0.6584029555 0.9159489301 -0.3409800807 O1 -0.3770620000 2 O1_0 O -0.7089255833 0.9662813328 -0.2063409749 O1 -0.3770620000 2 C5_0 C -0.6431854556 0.8443744550 -0.0289503110 C3 -0.1201610000 2 H4_0 H -0.6375665264 0.8583418914 -0.2382929555 H 0.1201610000 0 H6_0 H -0.6585499771 0.8400880595 0.1881112754 H 0.1201610000 0 H5_0 H -0.6246584781 0.8140950430 -0.0492919612 H 0.1201610000 0 H6_1 H -0.2332706520 0.9058249296 0.2682635830 H 0.1201610000 0 C6_1 C -0.2623941983 0.8754997820 0.2732302146 C3 -0.1201610000 2 C5_1 C -0.3689921209 0.8576165854 0.4024460724 C3 -0.1201610000 2 C7_1 C -0.1912256476 0.8551891869 0.1480103214 C3 -0.1393062000 2 C4_1 C -0.4023471877 0.8191169084 0.4034470294 C3 -0.0094750000 2 H5_1 H -0.4259112248 0.8738033679 0.5005965510 H 0.1201610000 0 C2_1 C -0.2269942846 0.8160135650 0.1441194519 C3 0.4659746000 2 H7_1 H -0.1051396182 0.8700257758 0.0510509330 H 0.1201610000 0 C3_1 C -0.3369910105 0.7982086750 0.2766106112 C3 -0.3694294000 2 H4_1 H -0.4799511227 0.8040174764 0.5015478253 H 0.1201610000 0 N0_1 N -0.1595512876 0.7954773997 0.0208042062 N -0.5066723000 2 N1_1 N -0.3897478510 0.7588262879 0.2875022364 N 0.6580224000 2 C8_1 C -0.0727347431 0.8074970391 -0.1172759836 C3 0.4517458000 2 H0_1 H -0.1939599248 0.7670672550 0.0384410713 H 0.3325750000 0 O0_1 O -0.4904617439 0.7455417125 0.4061066542 O1 -0.3770620000 2 O1_1 O -0.3347771020 0.7384800058 0.1770864189 O1 -0.3770620000 2 S0_1 S -0.1130642684 0.8507161905 -0.1836286458 S2 -0.0456008000 3 C9_1 C 0.0447918388 0.7844979887 -0.2288709443 C3 -0.4854364000 2 C11_1 C 0.0242693432 0.8382520142 -0.3577928532 C3 0.0995224000 2 C0_1 C 0.1042404171 0.7474371740 -0.2106686989 C2 0.5043514000 1 C10_1 C 0.0969413596 0.8022563823 -0.3644652874 C3 -0.1193350000 2 C1_1 C 0.0529208931 0.8654536937 -0.4764937688 C4 -0.1639421000 3 N2_1 N 0.1551233185 0.7165778951 -0.1980312228 N -0.4826460000 1 H8_1 H 0.1840357385 0.7883492394 -0.4632871774 H 0.1201610000 0 H1_1 H -0.0901890252 0.8772144302 -0.4751836591 H 0.0677642000 0 H2_1 H 0.1201747962 0.8502916579 -0.5771091909 H 0.0677642000 0 H3_1 H 0.1512664980 0.8890585738 -0.4726287737 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_847 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1838107549 _cell_length_b 8.0583656484 _cell_length_c 20.1484596896 _cell_angle_alpha 81.2512778539 _cell_angle_beta 97.6632606148 _cell_angle_gamma 113.4188267156 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8888033885 0.7745065779 0.5547995237 S2 -0.0456008000 3 C8_0 C 1.0862507125 0.7802208452 0.5308874700 C3 0.4517458000 2 C11_0 C 0.9861929157 0.8485590337 0.6326419234 C3 0.0995224000 2 N0_0 N 1.1122207542 0.7341151194 0.4715009723 N -0.5066723000 2 C9_0 C 1.2236232241 0.8397430406 0.5821198619 C3 -0.4854364000 2 C1_0 C 0.8770485493 0.8689249124 0.6820162853 C4 -0.1639421000 3 C10_0 C 1.1640081863 0.8783819368 0.6392501190 C3 -0.1193350000 2 C2_0 C 0.9996161111 0.6799227696 0.4152854106 C3 0.4659746000 2 H0_0 H 1.2405766675 0.7465390689 0.4654737556 H 0.3325750000 0 C0_0 C 1.3988270949 0.8536127280 0.5773186012 C2 0.5043514000 1 H1_0 H 0.7744952985 0.7366437967 0.6989517653 H 0.0677642000 0 H2_0 H 0.8058699318 0.9565331491 0.6593935044 H 0.0677642000 0 H3_0 H 0.9638118018 0.9270091253 0.7259892536 H 0.0677642000 0 H8_0 H 1.2510375371 0.9274685210 0.6838399646 H 0.1201610000 0 C3_0 C 1.0628382198 0.6395202996 0.3589240910 C3 -0.3694294000 2 C7_0 C 0.8190152776 0.6613984775 0.4086147148 C3 -0.1393062000 2 N2_0 N 1.5432964506 0.8622237141 0.5729001888 N -0.4826460000 1 N1_0 N 1.2426346705 0.6532469560 0.3582950944 N 0.6580224000 2 C4_0 C 0.9483678302 0.5842000559 0.3008133154 C3 -0.0094750000 2 C6_0 C 0.7092135654 0.6078496357 0.3508498073 C3 -0.1201610000 2 H7_0 H 0.7632847967 0.6918700525 0.4490313879 H 0.1201610000 0 O0_0 O 1.3531751981 0.7046057998 0.4085195293 O1 -0.3770620000 2 O1_0 O 1.2876101324 0.6137207532 0.3076700439 O1 -0.3770620000 2 C5_0 C 0.7734825159 0.5688683557 0.2963938443 C3 -0.1201610000 2 H4_0 H 1.0030684058 0.5544160109 0.2598786293 H 0.1201610000 0 H6_0 H 0.5717963699 0.5981534929 0.3480050934 H 0.1201610000 0 H5_0 H 0.6866649929 0.5284759714 0.2508826269 H 0.1201610000 0 H2_1 H 0.9235139911 0.6383720787 0.8115168540 H 0.0677642000 0 C1_1 C 0.9130602443 0.6316437371 0.8656331560 C4 -0.1639421000 3 C11_1 C 0.7391461886 0.4874511951 0.8843209056 C3 0.0995224000 2 H1_1 H 0.9269232881 0.7664909087 0.8759214884 H 0.0677642000 0 H3_1 H 1.0265429823 0.6044172526 0.8932323233 H 0.0677642000 0 S0_1 S 0.6904531596 0.4254773736 0.9681382188 S2 -0.0456008000 3 C10_1 C 0.6008966142 0.3854760774 0.8429814897 C3 -0.1193350000 2 C8_1 C 0.4848614918 0.2574195603 0.9483666420 C3 0.4517458000 2 C9_1 C 0.4551479574 0.2547628156 0.8782340007 C3 -0.4854364000 2 H8_1 H 0.6042919920 0.3978380516 0.7886565125 H 0.1201610000 0 N0_1 N 0.3661594123 0.1378763841 0.9923158869 N -0.5066723000 2 C0_1 C 0.3016068636 0.1318697124 0.8456329079 C2 0.5043514000 1 C2_1 C 0.3727119065 0.1127461196 1.0611748624 C3 0.4659746000 2 H0_1 H 0.2501976828 0.0435306134 0.9713758365 H 0.3325750000 0 N2_1 N 0.1760371412 0.0308405981 0.8170474915 N -0.4826460000 1 C3_1 C 0.2295744687 -0.0298855349 1.0950811794 C3 -0.3694294000 2 C7_1 C 0.5173879322 0.2215842380 1.1025620971 C3 -0.1393062000 2 N1_1 N 0.0764795341 -0.1543788599 1.0597505834 N 0.6580224000 2 C4_1 C 0.2352821991 -0.0564670304 1.1657947025 C3 -0.0094750000 2 C6_1 C 0.5213497450 0.1902744627 1.1721322439 C3 -0.1201610000 2 H7_1 H 0.6292747777 0.3324353617 1.0799755230 H 0.1201610000 0 O0_1 O 0.0664859217 -0.1403896960 0.9959277081 O1 -0.3770620000 2 O1_1 O -0.0433490710 -0.2746471873 1.0921059524 O1 -0.3770620000 2 C5_1 C 0.3800603511 0.0513412708 1.2044577440 C3 -0.1201610000 2 H4_1 H 0.1221516925 -0.1647237790 1.1886533634 H 0.1201610000 0 H6_1 H 0.6378222924 0.2750983750 1.2018127025 H 0.1201610000 0 H5_1 H 0.3842491713 0.0281607291 1.2591955465 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_848 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.4452885971 _cell_length_b 8.1597049867 _cell_length_c 14.2023046372 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.5402761141 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3786644044 0.0854875047 0.2593823500 S2 -0.0456008000 3 C8_0 C -0.3578147266 -0.1186988692 0.2392576764 C3 0.4517458000 2 C11_0 C -0.4547601684 0.0399018702 0.3387456012 C3 0.0995224000 2 N0_0 N -0.3000216615 -0.1809375787 0.1823929641 N -0.5066723000 2 C9_0 C -0.4095784219 -0.2187243417 0.2909188179 C3 -0.4854364000 2 C1_0 C -0.5006180226 0.1720763517 0.3872310598 C4 -0.1639421000 3 C10_0 C -0.4637800563 -0.1258567744 0.3472178900 C3 -0.1193350000 2 C2_0 C -0.2460231783 -0.1069174834 0.1220601364 C3 0.4659746000 2 H0_0 H -0.2954491106 -0.3075365290 0.1798734347 H 0.3325750000 0 C0_0 C -0.4080475504 -0.3909707614 0.2842068696 C2 0.5043514000 1 H1_0 H -0.5160223550 0.2470417087 0.3334900569 H 0.0677642000 0 H2_0 H -0.4782210417 0.2564017619 0.4284922266 H 0.0677642000 0 H3_0 H -0.5438577336 0.1165029154 0.4377152884 H 0.0677642000 0 H8_0 H -0.5082848536 -0.1813188997 0.3924269385 H 0.1201610000 0 C3_0 C -0.1941085095 -0.2048197335 0.0622749733 C3 -0.3694294000 2 C7_0 C -0.2385079650 0.0650145716 0.1123277878 C3 -0.1393062000 2 N2_0 N -0.4064725117 -0.5339522330 0.2763509970 N -0.4826460000 1 N1_0 N -0.1944637526 -0.3802104421 0.0645902660 N 0.6580224000 2 C4_0 C -0.1401502269 -0.1305969408 -0.0041899980 C3 -0.0094750000 2 C6_0 C -0.1847721005 0.1352659086 0.0467952943 C3 -0.1201610000 2 H7_0 H -0.2757291709 0.1460280929 0.1562367088 H 0.1201610000 0 O0_0 O -0.2413383307 -0.4549056234 0.1236835056 O1 -0.3770620000 2 O1_0 O -0.1483125501 -0.4570900994 0.0084412596 O1 -0.3770620000 2 C5_0 C -0.1352523667 0.0373794157 -0.0128151135 C3 -0.1201610000 2 H4_0 H -0.1032782310 -0.2111741718 -0.0492361815 H 0.1201610000 0 H6_0 H -0.1815278868 0.2684825596 0.0416545161 H 0.1201610000 0 H5_0 H -0.0939474821 0.0927271168 -0.0660962908 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_849 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 23.0174841308 _cell_length_b 3.9966740896 _cell_length_c 13.1783975744 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5236352170 0.4463886286 0.4143968223 S2 -0.0456008000 3 C8_0 C 0.5699146308 0.2653823486 0.3268380463 C3 0.4517458000 2 C11_0 C 0.4652620001 0.4524320388 0.3303154005 C3 0.0995224000 2 N0_0 N 0.6266827945 0.1731630867 0.3408081696 N -0.5066723000 2 C9_0 C 0.5401722672 0.2076198088 0.2355277104 C3 -0.4854364000 2 C1_0 C 0.4083364575 0.5921624414 0.3630287672 C4 -0.1639421000 3 C10_0 C 0.4810508512 0.3157606775 0.2392216567 C3 -0.1193350000 2 C2_0 C 0.6659666177 0.2370482236 0.4163057705 C3 0.4659746000 2 H0_0 H 0.6457842642 0.0363200497 0.2826882094 H 0.3325750000 0 C0_0 C 0.5672752827 0.0571037291 0.1511679177 C2 0.5043514000 1 H1_0 H 0.3782296702 0.5978720398 0.2986602306 H 0.0677642000 0 H2_0 H 0.4127759851 0.8476184453 0.3925128953 H 0.0677642000 0 H3_0 H 0.3888300946 0.4405222786 0.4237170066 H 0.0677642000 0 H8_0 H 0.4513198382 0.2912192038 0.1754716676 H 0.1201610000 0 C3_0 C 0.7250936321 0.1275312265 0.4057715504 C3 -0.3694294000 2 C7_0 C 0.6519702107 0.4121086863 0.5061648997 C3 -0.1393062000 2 N2_0 N 0.5910717360 -0.0713373903 0.0828980420 N -0.4826460000 1 N1_0 N 0.7449876387 -0.0557577697 0.3191882913 N 0.6580224000 2 C4_0 C 0.7664027871 0.1937917200 0.4816336887 C3 -0.0094750000 2 C6_0 C 0.6934391404 0.4763862099 0.5798401979 C3 -0.1201610000 2 H7_0 H 0.6078956295 0.5027866685 0.5173470498 H 0.1201610000 0 O0_0 O 0.7975726722 -0.1236838690 0.3106697431 O1 -0.3770620000 2 O1_0 O 0.7084284688 -0.1491427130 0.2525773779 O1 -0.3770620000 2 C5_0 C 0.7510642913 0.3678900090 0.5680131121 C3 -0.1201610000 2 H4_0 H 0.8104131469 0.1012349730 0.4711335831 H 0.1201610000 0 H6_0 H 0.6816052991 0.6168585642 0.6477398963 H 0.1201610000 0 H5_0 H 0.7832275647 0.4229741327 0.6259997748 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_850 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.4968119485 _cell_length_b 8.8040076634 _cell_length_c 27.0820916617 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.0677634286 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0862128184 0.5825124168 0.5824727311 S2 -0.0456008000 3 C8_0 C 0.1232190408 0.3939504341 0.5748791792 C3 0.4517458000 2 C11_0 C 0.2533276265 0.6339315210 0.6053520130 C3 0.0995224000 2 N0_0 N 0.0353355810 0.2753629034 0.5604416610 N -0.5066723000 2 C9_0 C 0.2619148647 0.3746496869 0.5883463394 C3 -0.4854364000 2 C1_0 C 0.2926249045 0.7930402993 0.6213559220 C4 -0.1639421000 3 C10_0 C 0.3338212894 0.5114597286 0.6059341427 C3 -0.1193350000 2 C2_0 C -0.1009248204 0.2692240078 0.5457279429 C3 0.4659746000 2 H0_0 H 0.0761911402 0.1676479138 0.5617944894 H 0.3325750000 0 C0_0 C 0.3231625353 0.2339888537 0.5856059150 C2 0.5043514000 1 H1_0 H 0.2814665512 0.8688905439 0.5882186106 H 0.0677642000 0 H2_0 H 0.3978760039 0.7949517539 0.6444166944 H 0.0677642000 0 H3_0 H 0.2329969737 0.8405355014 0.6448249060 H 0.0677642000 0 H8_0 H 0.4421607083 0.5152649493 0.6201406744 H 0.1201610000 0 C3_0 C -0.1684763330 0.1254098885 0.5358477278 C3 -0.3694294000 2 C7_0 C -0.1821432740 0.4001902026 0.5392819551 C3 -0.1393062000 2 N2_0 N 0.3743917551 0.1176113367 0.5826567633 N -0.4826460000 1 N1_0 N -0.0988559315 -0.0167851814 0.5412004417 N 0.6580224000 2 C4_0 C -0.3083591564 0.1178815685 0.5208494532 C3 -0.0094750000 2 C6_0 C -0.3197226700 0.3896244447 0.5247392970 C3 -0.1201610000 2 H7_0 H -0.1368587491 0.5123610415 0.5447636286 H 0.1201610000 0 O0_0 O 0.0275742331 -0.0170922189 0.5558828939 O1 -0.3770620000 2 O1_0 O -0.1631554044 -0.1375044183 0.5317319550 O1 -0.3770620000 2 C5_0 C -0.3843250800 0.2482473145 0.5155481402 C3 -0.1201610000 2 H4_0 H -0.3537879702 0.0061231972 0.5135097533 H 0.1201610000 0 H6_0 H -0.3776093653 0.4942144237 0.5203935556 H 0.1201610000 0 H5_0 H -0.4925513567 0.2403928730 0.5048826027 H 0.1201610000 0 H3_1 H -0.2194597937 0.6873189643 0.6027462824 H 0.0677642000 0 C1_1 C -0.2771313721 0.7326921206 0.6273031094 C4 -0.1639421000 3 C11_1 C -0.2384800514 0.8919868980 0.6434421128 C3 0.0995224000 2 H1_1 H -0.3831938619 0.7299465838 0.6052775414 H 0.0677642000 0 H2_1 H -0.2625936294 0.6557499720 0.6603844559 H 0.0677642000 0 S0_1 S -0.0714937487 0.9439559960 0.6666461449 S2 -0.0456008000 3 C10_1 C -0.3196021610 1.0137526257 0.6430659248 C3 -0.1193350000 2 C8_1 C -0.1094438370 1.1317349210 0.6749456323 C3 0.4517458000 2 C9_1 C -0.2481960747 1.1503911219 0.6612081159 C3 -0.4854364000 2 H8_1 H -0.4279152467 1.0094643903 0.6289511309 H 0.1201610000 0 N0_1 N -0.0223259089 1.2502799976 0.6911983641 N -0.5066723000 2 C0_1 C -0.3083456686 1.2900689493 0.6662738482 C2 0.5043514000 1 C2_1 C 0.1139681882 1.2568176748 0.7058143791 C3 0.4659746000 2 H0_1 H -0.0636483222 1.3574226486 0.6906465911 H 0.3325750000 0 N2_1 N -0.3566126020 1.4063962113 0.6717575076 N -0.4826460000 1 C3_1 C 0.1814659507 1.4007725286 0.7140368863 C3 -0.3694294000 2 C7_1 C 0.1950975170 1.1257168838 0.7133828566 C3 -0.1393062000 2 N1_1 N 0.1122429332 1.5429860466 0.7090273035 N 0.6580224000 2 C4_1 C 0.3211811337 1.4081623084 0.7270014965 C3 -0.0094750000 2 C6_1 C 0.3324026457 1.1361262306 0.7262799836 C3 -0.1201610000 2 H7_1 H 0.1499653373 1.0136846653 0.7106211409 H 0.1201610000 0 O0_1 O 0.1765534949 1.6640007673 0.7149321662 O1 -0.3770620000 2 O1_1 O -0.0137761936 1.5430474577 0.6986773421 O1 -0.3770620000 2 C5_1 C 0.3969547198 1.2776527969 0.7326503563 C3 -0.1201610000 2 H4_1 H 0.3662281733 1.5203960861 0.7318930802 H 0.1201610000 0 H6_1 H 0.3901966859 1.0315022745 0.7320635321 H 0.1201610000 0 H5_1 H 0.5049339811 1.2847595251 0.7415750825 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_851 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.8058138348 _cell_length_b 14.9239670199 _cell_length_c 16.5385333144 _cell_angle_alpha 90.6911458684 _cell_angle_beta 89.7680012796 _cell_angle_gamma 97.6439444371 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7798080036 0.3520313042 0.3005926587 S2 -0.0456008000 3 C8_0 C 1.0142379897 0.4497003385 0.2905248654 C3 0.4517458000 2 C11_0 C 0.6348035538 0.3902505266 0.3890122618 C3 0.0995224000 2 N0_0 N 1.2086706056 0.4702876772 0.2306188733 N -0.5066723000 2 C9_0 C 0.9786483030 0.5097645367 0.3547941411 C3 -0.4854364000 2 C1_0 C 0.4012563120 0.3323561637 0.4307925784 C4 -0.1639421000 3 C10_0 C 0.7631625670 0.4747545633 0.4098725640 C3 -0.1193350000 2 C2_0 C 1.2973001085 0.4199520374 0.1678426580 C3 0.4659746000 2 H0_0 H 1.3269325657 0.5338203817 0.2334507022 H 0.3325750000 0 C0_0 C 1.1477099111 0.5937330909 0.3640139338 C2 0.5043514000 1 H1_0 H 0.3449933120 0.2682516490 0.3980963729 H 0.0677642000 0 H2_0 H 0.2114675377 0.3661617540 0.4338176987 H 0.0677642000 0 H3_0 H 0.4598859331 0.3180240766 0.4930634120 H 0.0677642000 0 H8_0 H 0.7085139246 0.5122930797 0.4630305254 H 0.1201610000 0 C3_0 C 1.5276249639 0.4572838359 0.1177381867 C3 -0.3694294000 2 C7_0 C 1.1768901369 0.3305641286 0.1502858491 C3 -0.1393062000 2 N2_0 N 1.2942272837 0.6626664538 0.3713783557 N -0.4826460000 1 N1_0 N 1.6764337795 0.5461534576 0.1309439092 N 0.6580224000 2 C4_0 C 1.6265070285 0.4056743679 0.0547725637 C3 -0.0094750000 2 C6_0 C 1.2789613585 0.2806293583 0.0884694567 C3 -0.1201610000 2 H7_0 H 1.0041596233 0.2981558531 0.1865937030 H 0.1201610000 0 O0_0 O 1.5975158818 0.5959101473 0.1870813183 O1 -0.3770620000 2 O1_0 O 1.8826557769 0.5732109752 0.0876971592 O1 -0.3770620000 2 C5_0 C 1.5045365005 0.3178689526 0.0400969520 C3 -0.1201610000 2 H4_0 H 1.8031568861 0.4362176456 0.0188363836 H 0.1201610000 0 H6_0 H 1.1834099746 0.2110208772 0.0785821103 H 0.1201610000 0 H5_0 H 1.5863725346 0.2778378917 -0.0077461253 H 0.1201610000 0 N2_1 N 1.2707553484 0.1612224291 0.2777013268 N -0.4826460000 1 C0_1 C 1.1877454580 0.0903454524 0.3047232760 C2 0.5043514000 1 C9_1 C 1.0919421034 0.0060402097 0.3392022861 C3 -0.4854364000 2 C8_1 C 0.8682277299 -0.0547310692 0.3081538299 C3 0.4517458000 2 C10_1 C 1.2144790567 -0.0274017320 0.4093433679 C3 -0.1193350000 2 S0_1 S 0.8166608009 -0.1504155712 0.3671661522 S2 -0.0456008000 3 N0_1 N 0.7218006194 -0.0375511474 0.2406439637 N -0.5066723000 2 C11_1 C 1.0893360392 -0.1108195939 0.4322941959 C3 0.0995224000 2 H8_1 H 1.3922244506 0.0101187082 0.4406631536 H 0.1201610000 0 C2_1 C 0.5064039393 -0.0882883790 0.1996746083 C3 0.4659746000 2 H0_1 H 0.7795149633 0.0240466317 0.2125898070 H 0.3325750000 0 C1_1 C 1.1566967270 -0.1664134480 0.5020753587 C4 -0.1639421000 3 C3_1 C 0.3815830213 -0.0510897324 0.1312522632 C3 -0.3694294000 2 C7_1 C 0.3959234230 -0.1769762633 0.2217210785 C3 -0.1393062000 2 H1_1 H 1.1535583297 -0.2376115471 0.4843454340 H 0.0677642000 0 H2_1 H 1.3681347345 -0.1420456591 0.5244634536 H 0.0677642000 0 H3_1 H 1.0096108117 -0.1629228388 0.5527342424 H 0.0677642000 0 N1_1 N 0.4767546181 0.0380280927 0.1015872107 N 0.6580224000 2 C4_1 C 0.1590273921 -0.1014362642 0.0890708831 C3 -0.0094750000 2 C6_1 C 0.1767314877 -0.2255173557 0.1792258760 C3 -0.1201610000 2 H7_1 H 0.4804684398 -0.2095032891 0.2728647452 H 0.1201610000 0 O0_1 O 0.6935016622 0.0833163471 0.1320160502 O1 -0.3770620000 2 O1_1 O 0.3451909182 0.0687853553 0.0458936454 O1 -0.3770620000 2 C5_1 C 0.0565142041 -0.1881783499 0.1125476255 C3 -0.1201610000 2 H4_1 H 0.0711758856 -0.0705549700 0.0375259027 H 0.1201610000 0 H6_1 H 0.0964172420 -0.2937804746 0.1979997694 H 0.1201610000 0 H5_1 H -0.1149146205 -0.2274909892 0.0798037374 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_852 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 8.3484124920 _cell_length_b 6.5376259484 _cell_length_c 22.2737166589 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2912204317 1.2500000000 0.5844199755 S2 -0.0456008000 3 C8_0 C -0.1185499460 1.2500000000 0.5419386560 C3 0.4517458000 2 C11_0 C -0.1861914298 1.2500000000 0.6518152952 C3 0.0995224000 2 N0_0 N -0.1055514450 1.2500000000 0.4806579945 N -0.5066723000 2 C9_0 C 0.0165765207 1.2500000000 0.5796275975 C3 -0.4854364000 2 C1_0 C -0.2740560158 1.2500000000 0.7101763309 C4 -0.1639421000 3 C10_0 C -0.0245798657 1.2500000000 0.6418346510 C3 -0.1193350000 2 C2_0 C -0.2179346659 1.2500000000 0.4358091002 C3 0.4659746000 2 H0_0 H 0.0096378216 1.2500000000 0.4630794206 H 0.3325750000 0 C0_0 C 0.1731946965 1.2500000000 0.5563054307 C2 0.5043514000 1 H1_0 H -0.3506591478 1.3860838920 0.7149289264 H 0.0677642000 0 H2_0 H -0.1875884789 1.2500000000 0.7473117080 H 0.0677642000 0 H8_0 H 0.0641415801 1.2500000000 0.6775783008 H 0.1201610000 0 C3_0 C -0.1681731941 1.2500000000 0.3740754610 C3 -0.3694294000 2 C7_0 C -0.3840688153 1.2500000000 0.4470554563 C3 -0.1393062000 2 N2_0 N 0.3011083858 1.2500000000 0.5346913378 N -0.4826460000 1 N1_0 N -0.0031214422 1.2500000000 0.3565206802 N 0.6580224000 2 C4_0 C -0.2824829297 1.2500000000 0.3275597334 C3 -0.0094750000 2 C6_0 C -0.4941064637 1.2500000000 0.4007946531 C3 -0.1201610000 2 H7_0 H -0.4305909515 1.2500000000 0.4926120231 H 0.1201610000 0 O0_0 O 0.0325053762 1.2500000000 0.3021944815 O1 -0.3770620000 2 O1_0 O 0.1047972752 1.2500000000 0.3966932743 O1 -0.3770620000 2 C5_0 C -0.4442545428 1.2500000000 0.3405355138 C3 -0.1201610000 2 H4_0 H -0.2404939996 1.2500000000 0.2813694461 H 0.1201610000 0 H6_0 H -0.6212470231 1.2500000000 0.4116099630 H 0.1201610000 0 H5_0 H -0.5312505114 1.2500000000 0.3041416699 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_853 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 23.7057086633 _cell_length_b 14.5247216190 _cell_length_c 7.0698520825 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1160372894 0.3056783661 0.8347676685 S2 -0.0456008000 3 C8_0 C -0.1307595917 0.1895838207 0.8161996074 C3 0.4517458000 2 C11_0 C -0.0437381520 0.2873221311 0.8480537006 C3 0.0995224000 2 N0_0 N -0.1828028530 0.1503349097 0.7908056606 N -0.5066723000 2 C9_0 C -0.0804206693 0.1385459530 0.8202660320 C3 -0.4854364000 2 C1_0 C -0.0048723629 0.3677440513 0.8645346082 C4 -0.1639421000 3 C10_0 C -0.0314164079 0.1954118689 0.8386145922 C3 -0.1193350000 2 C2_0 C -0.2361155654 0.1857387804 0.8091745533 C3 0.4659746000 2 H0_0 H -0.1838473389 0.0821098938 0.7477816237 H 0.3325750000 0 C0_0 C -0.0786987968 0.0418005378 0.8042950127 C2 0.5043514000 1 H1_0 H -0.0182670160 0.4148041975 0.9777291985 H 0.0677642000 0 H2_0 H -0.0029795695 0.4072204847 0.7317315798 H 0.0677642000 0 H3_0 H 0.0377840938 0.3435327628 0.8980437451 H 0.0677642000 0 H8_0 H 0.0111038692 0.1670815460 0.8426192550 H 0.1201610000 0 C3_0 C -0.2843290143 0.1302321985 0.7640414562 C3 -0.3694294000 2 C7_0 C -0.2470179385 0.2760808107 0.8732495440 C3 -0.1393062000 2 N2_0 N -0.0768804566 -0.0384905805 0.7890793979 N -0.4826460000 1 N1_0 N -0.2797793862 0.0379233528 0.6949016305 N 0.6580224000 2 C4_0 C -0.3393081590 0.1659397823 0.7797213536 C3 -0.0094750000 2 C6_0 C -0.3013225123 0.3100522442 0.8865127829 C3 -0.1201610000 2 H7_0 H -0.2123991789 0.3205053604 0.9160563631 H 0.1201610000 0 O0_0 O -0.3235817280 -0.0054436025 0.6549130489 O1 -0.3770620000 2 O1_0 O -0.2313149359 0.0022243028 0.6724296283 O1 -0.3770620000 2 C5_0 C -0.3480522472 0.2553827925 0.8380178235 C3 -0.1201610000 2 H4_0 H -0.3740408164 0.1207115349 0.7415862946 H 0.1201610000 0 H6_0 H -0.3076512427 0.3799719856 0.9376487346 H 0.1201610000 0 H5_0 H -0.3903386313 0.2842406380 0.8460791606 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_854 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.0218162390 _cell_length_b 8.3624037837 _cell_length_c 23.2664319051 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.8692221680 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5861338174 0.1876872400 0.9042376238 S2 -0.0456008000 3 C8_0 C 0.5975704816 0.3611550134 0.8677493053 C3 0.4517458000 2 C11_0 C 0.5719083276 0.2907641681 0.9646175033 C3 0.0995224000 2 N0_0 N 0.6145496052 0.3749699316 0.8146263176 N -0.5066723000 2 C9_0 C 0.5886676576 0.4950958342 0.9014243256 C3 -0.4854364000 2 C1_0 C 0.5585928119 0.2024889490 1.0161697034 C4 -0.1639421000 3 C10_0 C 0.5751900139 0.4523131012 0.9565406655 C3 -0.1193350000 2 C2_0 C 0.6377583614 0.2642314736 0.7796100561 C3 0.4659746000 2 H0_0 H 0.6180611100 0.4901805225 0.7991374640 H 0.3325750000 0 C0_0 C 0.5931401620 0.6528436376 0.8817013751 C2 0.5043514000 1 H1_0 H 0.6120686805 0.0981079061 1.0339908833 H 0.0677642000 0 H2_0 H 0.4753053864 0.1597973197 0.9986538282 H 0.0677642000 0 H3_0 H 0.5784636057 0.2816156666 1.0578127151 H 0.0677642000 0 H8_0 H 0.5710752733 0.5397350345 0.9898548856 H 0.1201610000 0 C3_0 C 0.6700152019 0.3157806356 0.7323875487 C3 -0.3694294000 2 C7_0 C 0.6333375177 0.0978745934 0.7882032314 C3 -0.1393062000 2 N2_0 N 0.5967287928 0.7829637925 0.8641377730 N -0.4826460000 1 N1_0 N 0.6738746195 0.4807785727 0.7171644848 N 0.6580224000 2 C4_0 C 0.6989650304 0.2033914003 0.6982875979 C3 -0.0094750000 2 C6_0 C 0.6602276308 -0.0105349270 0.7533045469 C3 -0.1201610000 2 H7_0 H 0.6083421035 0.0503486165 0.8225562082 H 0.1201610000 0 O0_0 O 0.6458161534 0.5867872000 0.7453487035 O1 -0.3770620000 2 O1_0 O 0.7042340306 0.5184306914 0.6763969848 O1 -0.3770620000 2 C5_0 C 0.6940557512 0.0415067960 0.7082566681 C3 -0.1201610000 2 H4_0 H 0.7243702659 0.2471879974 0.6636102867 H 0.1201610000 0 H6_0 H 0.6547554951 -0.1379901991 0.7609830273 H 0.1201610000 0 H5_0 H 0.7146391270 -0.0441099972 0.6805842620 H 0.1201610000 0 H6_1 H 0.8358387151 0.1117317090 1.0202605289 H 0.1201610000 0 C6_1 C 0.8321202977 -0.0155261614 1.0289197221 C3 -0.1201610000 2 C5_1 C 0.8093860288 -0.0670256694 1.0788050868 C3 -0.1201610000 2 C7_1 C 0.8495563318 -0.1241888383 0.9901118409 C3 -0.1393062000 2 C4_1 C 0.8046036410 -0.2288025821 1.0890039743 C3 -0.0094750000 2 H5_1 H 0.7949192842 0.0187378022 1.1090792593 H 0.1201610000 0 C2_1 C 0.8466598710 -0.2904285479 0.9994208929 C3 0.4659746000 2 H7_1 H 0.8656578589 -0.0766745425 0.9520221432 H 0.1201610000 0 C3_1 C 0.8236256972 -0.3416564763 1.0506088772 C3 -0.3694294000 2 H4_1 H 0.7861017179 -0.2723049377 1.1266943439 H 0.1201610000 0 N0_1 N 0.8644203693 -0.4015923946 0.9623021818 N -0.5066723000 2 N1_1 N 0.8191732542 -0.5067460775 1.0655220624 N 0.6580224000 2 C8_1 C 0.8876567916 -0.3878138912 0.9115121167 C3 0.4517458000 2 H0_1 H 0.8586012600 -0.5168922013 0.9769527887 H 0.3325750000 0 O0_1 O 0.8372027799 -0.6132988516 1.0330666937 O1 -0.3770620000 2 O1_1 O 0.7976673691 -0.5437016397 1.1101238421 O1 -0.3770620000 2 S0_1 S 0.9075584367 -0.2149464389 0.8781587609 S2 -0.0456008000 3 C9_1 C 0.9003625923 -0.5222639026 0.8794018333 C3 -0.4854364000 2 C11_1 C 0.9338728343 -0.3189562523 0.8224054417 C3 0.0995224000 2 C0_1 C 0.8892695292 -0.6789763084 0.8975752264 C2 0.5043514000 1 C10_1 C 0.9264476010 -0.4803896084 0.8289109771 C3 -0.1193350000 2 C1_1 C 0.9641819909 -0.2308559172 0.7775335644 C4 -0.1639421000 3 N2_1 N 0.8797119427 -0.8069570788 0.9147190807 N -0.4826460000 1 H8_1 H 0.9396691892 -0.5684717261 0.7989554973 H 0.1201610000 0 H1_1 H 0.9616014192 -0.3129151310 0.7400101942 H 0.0677642000 0 H2_1 H 0.9093001040 -0.1305813345 0.7531095037 H 0.0677642000 0 H3_1 H 1.0466348733 -0.1825712956 0.8039245531 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_855 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.7983218887 _cell_length_b 6.6792272763 _cell_length_c 37.0142641198 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.5178510706 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0349279637 0.7000779948 -0.9097020320 S2 -0.0456008000 3 C8_0 C 0.1954272022 0.8899408476 -0.8976679560 C3 0.4517458000 2 C11_0 C -0.1575255800 0.8250621750 -0.9485201342 C3 0.0995224000 2 N0_0 N 0.3785179236 0.8957349617 -0.8682665625 N -0.5066723000 2 C9_0 C 0.1745554524 1.0461212429 -0.9230595322 C3 -0.4854364000 2 C1_0 C -0.3678748934 0.7300430672 -0.9740047672 C4 -0.1639421000 3 C10_0 C -0.0280293359 1.0064968058 -0.9515515511 C3 -0.1193350000 2 C2_0 C 0.4373162376 0.7624691227 -0.8408440516 C3 0.4659746000 2 H0_0 H 0.5071797484 1.0205168821 -0.8659530300 H 0.3325750000 0 C0_0 C 0.3477058096 1.2162186056 -0.9210154296 C2 0.5043514000 1 H1_0 H -0.4235184785 0.8347763864 -0.9959809131 H 0.0677642000 0 H2_0 H -0.5583498765 0.6870566812 -0.9605551671 H 0.0677642000 0 H3_0 H -0.2857967757 0.5931501342 -0.9861860841 H 0.0677642000 0 H8_0 H -0.0741211873 1.1106133242 -0.9735964380 H 0.1201610000 0 C3_0 C 0.6532022807 0.8070424623 -0.8139309932 C3 -0.3694294000 2 C7_0 C 0.2939560441 0.5795359063 -0.8370056163 C3 -0.1393062000 2 N2_0 N 0.4979474553 1.3545141055 -0.9192914858 N -0.4826460000 1 N1_0 N 0.8185160055 0.9854508147 -0.8147580198 N 0.6580224000 2 C4_0 C 0.7154106501 0.6730884098 -0.7853876509 C3 -0.0094750000 2 C6_0 C 0.3579320614 0.4501104332 -0.8086365612 C3 -0.1201610000 2 H7_0 H 0.1284123162 0.5371520653 -0.8564949521 H 0.1201610000 0 O0_0 O 0.7774571671 1.1107283904 -0.8402020736 O1 -0.3770620000 2 O1_0 O 1.0033946059 1.0144098781 -0.7905047539 O1 -0.3770620000 2 C5_0 C 0.5700350341 0.4960033264 -0.7825769637 C3 -0.1201610000 2 H4_0 H 0.8818173888 0.7122624140 -0.7658078876 H 0.1201610000 0 H6_0 H 0.2395021043 0.3114076210 -0.8067363127 H 0.1201610000 0 H5_0 H 0.6218907949 0.3934252155 -0.7604467202 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_856 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.6445515694 _cell_length_b 8.1604142116 _cell_length_c 14.6959834396 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.2544132198 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1678328716 0.2237363722 -0.1872368496 S2 -0.0456008000 3 C8_0 C -0.1581661498 0.0218021131 -0.2083111791 C3 0.4517458000 2 C11_0 C -0.2086042081 0.1757898396 -0.1635249309 C3 0.0995224000 2 N0_0 N -0.1284660853 -0.0383858087 -0.2334769268 N -0.5066723000 2 C9_0 C -0.1860629162 -0.0790896470 -0.1970960259 C3 -0.4854364000 2 C1_0 C -0.2318910451 0.3046407459 -0.1354770371 C4 -0.1639421000 3 C10_0 C -0.2143422111 0.0109483239 -0.1720594406 C3 -0.1193350000 2 C2_0 C -0.1007531531 0.0370157511 -0.2617572943 C3 0.4659746000 2 H0_0 H -0.1272085278 -0.1642890990 -0.2421410722 H 0.3325750000 0 C0_0 C -0.1862748357 -0.2500592363 -0.2093875543 C2 0.5043514000 1 H1_0 H -0.2581696932 0.2594309848 -0.1453864553 H 0.0677642000 0 H2_0 H -0.2304951191 0.4178813802 -0.1750112453 H 0.0677642000 0 H3_0 H -0.2254619034 0.3374516480 -0.0627555178 H 0.0677642000 0 H8_0 H -0.2383439396 -0.0468813332 -0.1624595746 H 0.1201610000 0 C3_0 C -0.0744631938 -0.0593899753 -0.2945451080 C3 -0.3694294000 2 C7_0 C -0.0963690570 0.2089768317 -0.2618602120 C3 -0.1393062000 2 N2_0 N -0.1869272968 -0.3926763280 -0.2188259264 N -0.4826460000 1 N1_0 N -0.0760027713 -0.2346585876 -0.3013021604 N 0.6580224000 2 C4_0 C -0.0457592337 0.0164017019 -0.3232126467 C3 -0.0094750000 2 C6_0 C -0.0679157823 0.2808830755 -0.2906130309 C3 -0.1201610000 2 H7_0 H -0.1157518555 0.2885262813 -0.2396263406 H 0.1201610000 0 O0_0 O -0.1009446487 -0.3107136473 -0.2751593777 O1 -0.3770620000 2 O1_0 O -0.0526535226 -0.3103262575 -0.3327206957 O1 -0.3770620000 2 C5_0 C -0.0421705004 0.1844236322 -0.3209277006 C3 -0.1201610000 2 H4_0 H -0.0266671553 -0.0610697192 -0.3482630476 H 0.1201610000 0 H6_0 H -0.0659600613 0.4141866095 -0.2905705699 H 0.1201610000 0 H5_0 H -0.0197385446 0.2396558217 -0.3439258564 H 0.1201610000 0 H0_1 H -0.1103753714 0.3685223191 -0.0014339908 H 0.3325750000 0 N0_1 N -0.1118778023 0.4954782108 -0.0023180073 N -0.5066723000 2 C2_1 C -0.0838555985 0.5632618921 -0.0332532378 C3 0.4659746000 2 C8_1 C -0.1408682223 0.5629577369 0.0231672987 C3 0.4517458000 2 C3_1 C -0.0574596146 0.4592059298 -0.0592195107 C3 -0.3694294000 2 C7_1 C -0.0789532861 0.7340757897 -0.0405042799 C3 -0.1393062000 2 S0_1 S -0.1520246953 0.7677734503 0.0227243620 S2 -0.0456008000 3 C9_1 C -0.1667242491 0.4667654709 0.0527890511 C3 -0.4854364000 2 N1_1 N -0.0584940358 0.2843108476 -0.0528242592 N 0.6580224000 2 C4_1 C -0.0288729902 0.5269975443 -0.0928231531 C3 -0.0094750000 2 C6_1 C -0.0503764778 0.7980835970 -0.0726433687 C3 -0.1201610000 2 H7_1 H -0.0975212434 0.8190728269 -0.0189641385 H 0.1201610000 0 C11_1 C -0.1913345315 0.7265563570 0.0590346375 C3 0.0995224000 2 C0_1 C -0.1642468957 0.2953228645 0.0609460013 C2 0.5043514000 1 C10_1 C -0.1950810463 0.5621220327 0.0723015622 C3 -0.1193350000 2 O0_1 O -0.0337324781 0.2024745380 -0.0720707296 O1 -0.3770620000 2 O1_1 O -0.0845718004 0.2148132435 -0.0284882298 O1 -0.3770620000 2 C5_1 C -0.0252745025 0.6943549870 -0.1002611430 C3 -0.1201610000 2 H4_1 H -0.0096744237 0.4436019289 -0.1122931798 H 0.1201610000 0 H6_1 H -0.0474510017 0.9308479460 -0.0753134968 H 0.1201610000 0 C1_1 C -0.2155002863 0.8610257126 0.0739724319 C4 -0.1639421000 3 N2_1 N -0.1615451319 0.1525542782 0.0664841945 N -0.4826460000 1 H8_1 H -0.2172889111 0.5082919962 0.0969134312 H 0.1201610000 0 H5_1 H -0.0028771961 0.7430114868 -0.1265251067 H 0.1201610000 0 H1_1 H -0.2205513274 0.9409153824 0.0136241960 H 0.0677642000 0 H2_1 H -0.2396972238 0.8084814793 0.0887960108 H 0.0677642000 0 H3_1 H -0.2055073141 0.9401459683 0.1315719138 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_857 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9433236100 _cell_length_b 11.5719495383 _cell_length_c 14.0038533501 _cell_angle_alpha 97.3158493525 _cell_angle_beta 95.6574127498 _cell_angle_gamma 106.2086784026 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2148605092 0.2286506254 0.1598997363 S2 -0.0456008000 3 C8_0 C 0.1969212170 0.2273572246 0.2816967839 C3 0.4517458000 2 C11_0 C 0.3626246713 0.3750692129 0.1821057017 C3 0.0995224000 2 N0_0 N 0.0853879025 0.1378065143 0.3205643818 N -0.5066723000 2 C9_0 C 0.3068777513 0.3366170647 0.3375305655 C3 -0.4854364000 2 C1_0 C 0.4271810085 0.4357743339 0.0993113334 C4 -0.1639421000 3 C10_0 C 0.3992707763 0.4197177569 0.2795233847 C3 -0.1193350000 2 C2_0 C 0.0007454684 0.0175552373 0.2837992509 C3 0.4659746000 2 H0_0 H 0.0575178756 0.1613549399 0.3897910615 H 0.3325750000 0 C0_0 C 0.3223375275 0.3590082047 0.4397971407 C2 0.5043514000 1 H1_0 H 0.4889739599 0.3809725387 0.0524399473 H 0.0677642000 0 H2_0 H 0.5247774066 0.5244182881 0.1277946591 H 0.0677642000 0 H3_0 H 0.3184526759 0.4527687556 0.0536325218 H 0.0677642000 0 H8_0 H 0.4904897292 0.5086287960 0.3112665022 H 0.1201610000 0 C3_0 C -0.1178989947 -0.0567590440 0.3379524327 C3 -0.3694294000 2 C7_0 C 0.0273722617 -0.0399117175 0.1937318721 C3 -0.1393062000 2 N2_0 N 0.3329195706 0.3759263494 0.5247697491 N -0.4826460000 1 N1_0 N -0.1651003819 -0.0085907559 0.4275293666 N 0.6580224000 2 C4_0 C -0.1965471991 -0.1819552860 0.3042505079 C3 -0.0094750000 2 C6_0 C -0.0537731238 -0.1629256913 0.1609304782 C3 -0.1201610000 2 H7_0 H 0.1185993079 0.0111683779 0.1502980791 H 0.1201610000 0 O0_0 O -0.0939369068 0.1029304201 0.4636602353 O1 -0.3770620000 2 O1_0 O -0.2764466917 -0.0769205157 0.4678915414 O1 -0.3770620000 2 C5_0 C -0.1652226429 -0.2350657377 0.2163612705 C3 -0.1201610000 2 H4_0 H -0.2807174577 -0.2348211554 0.3498525476 H 0.1201610000 0 H6_0 H -0.0255726217 -0.2042606228 0.0923369570 H 0.1201610000 0 H5_0 H -0.2251461662 -0.3322513669 0.1909353429 H 0.1201610000 0 O0_1 O 0.4210567899 0.1684546535 -0.0216121542 O1 -0.3770620000 2 N1_1 N 0.3784170074 0.0602005900 -0.0619067707 N 0.6580224000 2 O1_1 O 0.2844701265 -0.0246340255 -0.0236145187 O1 -0.3770620000 2 C3_1 C 0.4361751092 0.0307749299 -0.1532184170 C3 -0.3694294000 2 C2_1 C 0.3841387674 -0.0907152112 -0.2067621185 C3 0.4659746000 2 C4_1 C 0.5456381400 0.1282915165 -0.1895860269 C3 -0.0094750000 2 N0_1 N 0.2787785320 -0.1856313404 -0.1702006623 N -0.5066723000 2 C7_1 C 0.4464608985 -0.1064574073 -0.2970871676 C3 -0.1393062000 2 C5_1 C 0.6025855567 0.1091761615 -0.2786033652 C3 -0.1201610000 2 H4_1 H 0.5850444031 0.2180433479 -0.1449885195 H 0.1201610000 0 C8_1 C 0.1951880955 -0.3045306116 -0.2111299420 C3 0.4517458000 2 H0_1 H 0.2565394245 -0.1578079337 -0.1005140542 H 0.3325750000 0 C6_1 C 0.5523032359 -0.0090142527 -0.3324368021 C3 -0.1201610000 2 H7_1 H 0.4144622267 -0.1974681600 -0.3390659048 H 0.1201610000 0 H5_1 H 0.6864501671 0.1851378278 -0.3066710971 H 0.1201610000 0 S0_1 S 0.1544197057 -0.3652979837 -0.3334497072 S2 -0.0456008000 3 C9_1 C 0.1126640398 -0.3931751622 -0.1573069305 C3 -0.4854364000 2 H6_1 H 0.5987104131 -0.0250931247 -0.4022335747 H 0.1201610000 0 C11_1 C 0.0242409193 -0.5062154318 -0.3137300571 C3 0.0995224000 2 C0_1 C 0.1250671525 -0.3696155594 -0.0553124520 C2 0.5043514000 1 C10_1 C 0.0149988396 -0.5066002313 -0.2167779393 C3 -0.1193350000 2 C1_1 C -0.0612412253 -0.6054472491 -0.3976265513 C4 -0.1639421000 3 N2_1 N 0.1374421630 -0.3487218324 0.0296216823 N -0.4826460000 1 H8_1 H -0.0592631645 -0.5841407937 -0.1864505549 H 0.1201610000 0 H1_1 H -0.1758752279 -0.5885403646 -0.4379828634 H 0.0677642000 0 H2_1 H -0.1076269979 -0.6927748337 -0.3715953920 H 0.0677642000 0 H3_1 H 0.0324020803 -0.6159667594 -0.4483352030 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_858 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.6762955405 _cell_length_b 3.9023115230 _cell_length_c 31.4184138733 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.4634854250 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2022655782 0.2235435092 0.0787210495 S2 -0.0456008000 3 C8_0 C -0.2022076903 0.2843961206 0.1331195176 C3 0.4517458000 2 C11_0 C -0.1209368047 0.0353612344 0.0601918739 C3 0.0995224000 2 N0_0 N -0.2537222515 0.4246543860 0.1695178717 N -0.5066723000 2 C9_0 C -0.1404899476 0.1586687810 0.1363787708 C3 -0.4854364000 2 C1_0 C -0.0899489810 -0.0863779780 0.0123842519 C4 -0.1639421000 3 C10_0 C -0.0949239019 0.0188659260 0.0946211252 C3 -0.1193350000 2 C2_0 C -0.3152958086 0.5753450035 0.1732222641 C3 0.4659746000 2 H0_0 H -0.2460836767 0.4240718624 0.2004434145 H 0.3325750000 0 C0_0 C -0.1272426035 0.1649160315 0.1773803515 C2 0.5043514000 1 H1_0 H -0.0463028535 -0.2564871206 0.0091646120 H 0.0677642000 0 H2_0 H -0.0708967506 0.1273926614 -0.0115696746 H 0.0677642000 0 H3_0 H -0.1270401196 -0.2296565500 0.0014442789 H 0.0677642000 0 H8_0 H -0.0449760366 -0.0932936217 0.0907589560 H 0.1201610000 0 C3_0 C -0.3609488744 0.6973162776 0.2164522882 C3 -0.3694294000 2 C7_0 C -0.3373338019 0.6216764506 0.1357872920 C3 -0.1393062000 2 N2_0 N -0.1175142160 0.1691617124 0.2119286001 N -0.4826460000 1 N1_0 N -0.3456330571 0.6672330623 0.2574593142 N 0.6580224000 2 C4_0 C -0.4241496928 0.8532521527 0.2204998791 C3 -0.0094750000 2 C6_0 C -0.3995790680 0.7765622300 0.1406272558 C3 -0.1201610000 2 H7_0 H -0.3054925728 0.5353522583 0.1020617484 H 0.1201610000 0 O0_0 O -0.3889185866 0.7705142663 0.2940382491 O1 -0.3770620000 2 O1_0 O -0.2887221561 0.5363932414 0.2557862381 O1 -0.3770620000 2 C5_0 C -0.4440540815 0.8922768913 0.1831933643 C3 -0.1201610000 2 H4_0 H -0.4564022917 0.9435756267 0.2539608901 H 0.1201610000 0 H6_0 H -0.4127355800 0.8119104097 0.1102588107 H 0.1201610000 0 H5_0 H -0.4931273217 1.0143657134 0.1868347640 H 0.1201610000 0 N2_1 N -0.3446438832 0.1797102216 0.0348897391 N -0.4826460000 1 C0_1 C -0.3502291620 0.0632651769 0.0019610414 C2 0.5043514000 1 C9_1 C -0.3577355542 -0.0673530271 -0.0378849157 C3 -0.4854364000 2 C8_1 C -0.3045177110 -0.0640902256 -0.0805235304 C3 0.4517458000 2 C10_1 C -0.4207147415 -0.2033203800 -0.0400201064 C3 -0.1193350000 2 S0_1 S -0.3342947622 -0.2215842394 -0.1217244226 S2 -0.0456008000 3 N0_1 N -0.2397488921 0.0610692639 -0.0872784527 N -0.5066723000 2 C11_1 C -0.4166413267 -0.2979411660 -0.0828021250 C3 0.0995224000 2 H8_1 H -0.4673167557 -0.2306351993 -0.0102363967 H 0.1201610000 0 C2_1 C -0.1794983810 0.0446836386 -0.1241750640 C3 0.4659746000 2 H0_1 H -0.2319582459 0.1773560177 -0.0597937937 H 0.3325750000 0 C1_1 C -0.4713567500 -0.4447687061 -0.0981676005 C4 -0.1639421000 3 C3_1 C -0.1163790871 0.1755660208 -0.1210425118 C3 -0.3694294000 2 C7_1 C -0.1752598125 -0.1013749598 -0.1661698351 C3 -0.1393062000 2 H1_1 H -0.4852980656 -0.2690167351 -0.1209019114 H 0.0677642000 0 H2_1 H -0.4543916916 -0.6845403807 -0.1170971328 H 0.0677642000 0 H3_1 H -0.5182348439 -0.4948574363 -0.0687450888 H 0.0677642000 0 N1_1 N -0.1134149567 0.3444646306 -0.0813847371 N 0.6580224000 2 C4_1 C -0.0536653264 0.1441670191 -0.1577367386 C3 -0.0094750000 2 C6_1 C -0.1129933442 -0.1295322361 -0.2018858040 C3 -0.1201610000 2 H7_1 H -0.2213190796 -0.1968136507 -0.1713345417 H 0.1201610000 0 O0_1 O -0.0568434211 0.4523073811 -0.0808544654 O1 -0.3770620000 2 O1_1 O -0.1685824556 0.3848025904 -0.0472594465 O1 -0.3770620000 2 C5_1 C -0.0514405811 -0.0107143172 -0.1976629370 C3 -0.1201610000 2 H4_1 H -0.0073055411 0.2474367029 -0.1537731436 H 0.1201610000 0 H6_1 H -0.1127126209 -0.2486157566 -0.2333131862 H 0.1201610000 0 H5_1 H -0.0021820478 -0.0403993122 -0.2252697477 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_859 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 40.9405517047 _cell_length_b 3.8568052155 _cell_length_c 15.0112798945 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.6219923040 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5872908417 0.1789987695 -0.6362676948 S2 -0.0456008000 3 C8_0 C -0.5971654167 0.3012244166 -0.7416068031 C3 0.4517458000 2 C11_0 C -0.5470184070 0.3186295066 -0.6554851688 C3 0.0995224000 2 N0_0 N -0.6265504537 0.2580899508 -0.7782068299 N -0.5066723000 2 C9_0 C -0.5698982747 0.4510704506 -0.7894188721 C3 -0.4854364000 2 C1_0 C -0.5234882044 0.2857891421 -0.5849586037 C4 -0.1639421000 3 C10_0 C -0.5416401505 0.4562335321 -0.7393293719 C3 -0.1193350000 2 C2_0 C -0.6557099040 0.1165746019 -0.7447926580 C3 0.4659746000 2 H0_0 H -0.6275895981 0.3338238522 -0.8442912302 H 0.3325750000 0 C0_0 C -0.5713413249 0.5877736947 -0.8759069425 C2 0.5043514000 1 H1_0 H -0.5002344097 0.4112969574 -0.6074730579 H 0.0677642000 0 H2_0 H -0.5184912599 0.0135908794 -0.5693843131 H 0.0677642000 0 H3_0 H -0.5332581978 0.4098996078 -0.5226874400 H 0.0677642000 0 H8_0 H -0.5182227494 0.5641389846 -0.7647500391 H 0.1201610000 0 C3_0 C -0.6821927025 0.0785523761 -0.8014522774 C3 -0.3694294000 2 C7_0 C -0.6615031719 0.0027700442 -0.6555559764 C3 -0.1393062000 2 N2_0 N -0.5732135635 0.7061765019 -0.9472501717 N -0.4826460000 1 N1_0 N -0.6801480722 0.1929720832 -0.8925514805 N 0.6580224000 2 C4_0 C -0.7120554109 -0.0705532240 -0.7685981109 C3 -0.0094750000 2 C6_0 C -0.6910282559 -0.1456788754 -0.6249189873 C3 -0.1201610000 2 H7_0 H -0.6429293426 0.0364263664 -0.6082604159 H 0.1201610000 0 O0_0 O -0.7038841724 0.1433168140 -0.9384219543 O1 -0.3770620000 2 O1_0 O -0.6544810920 0.3456587523 -0.9248242334 O1 -0.3770620000 2 C5_0 C -0.7165556511 -0.1854052063 -0.6814338996 C3 -0.1201610000 2 H4_0 H -0.7314632422 -0.0891594668 -0.8138923176 H 0.1201610000 0 H6_0 H -0.6942936497 -0.2300748765 -0.5555564340 H 0.1201610000 0 H5_0 H -0.7396982428 -0.3040074804 -0.6575703642 H 0.1201610000 0 H4_1 H -0.7593853774 0.2115688910 -0.5533109237 H 0.1201610000 0 C4_1 C -0.7803247323 0.1042421312 -0.5137590283 C3 -0.0094750000 2 C3_1 C -0.8104005437 0.0843461392 -0.5529033836 C3 -0.3694294000 2 C5_1 C -0.7775851937 -0.0081740763 -0.4273824364 C3 -0.1201610000 2 N1_1 N -0.8108811390 0.2108493222 -0.6426306274 N 0.6580224000 2 C2_1 C -0.8390606342 -0.0502479233 -0.5034391209 C3 0.4659746000 2 C6_1 C -0.8052350181 -0.1447395353 -0.3785941914 C3 -0.1201610000 2 H5_1 H -0.7541223168 0.0126623180 -0.3983176036 H 0.1201610000 0 O0_1 O -0.8370147280 0.1878149690 -0.6826220330 O1 -0.3770620000 2 O1_1 O -0.7855727525 0.3421619174 -0.6801091616 O1 -0.3770620000 2 N0_1 N -0.8684448540 -0.0598831544 -0.5417185723 N -0.5066723000 2 C7_1 C -0.8351271910 -0.1649822361 -0.4155131813 C3 -0.1393062000 2 H6_1 H -0.8035614360 -0.2341614716 -0.3103174925 H 0.1201610000 0 C8_1 C -0.8995580531 -0.1384013170 -0.5072802512 C3 0.4517458000 2 H0_1 H -0.8658998617 0.0280481527 -0.6072637595 H 0.3325750000 0 H7_1 H -0.8557749418 -0.2726391416 -0.3748712636 H 0.1201610000 0 S0_1 S -0.9109889413 -0.2979826538 -0.4019073364 S2 -0.0456008000 3 C9_1 C -0.9272447777 -0.0900022612 -0.5555550768 C3 -0.4854364000 2 C11_1 C -0.9523347863 -0.3000419905 -0.4208359189 C3 0.0995224000 2 C0_1 C -0.9259212788 0.0567337251 -0.6416729641 C2 0.5043514000 1 C10_1 C -0.9568829854 -0.1849475127 -0.5052189183 C3 -0.1193350000 2 C1_1 C -0.9774666269 -0.4094250051 -0.3491685941 C4 -0.1639421000 3 N2_1 N -0.9250588678 0.1866950356 -0.7123902143 N -0.4826460000 1 H8_1 H -0.9808146346 -0.1660112820 -0.5316504326 H 0.1201610000 0 H1_1 H -0.9748877625 -0.6842197457 -0.3320477726 H 0.0677642000 0 H2_1 H -1.0021385962 -0.3669358045 -0.3710073071 H 0.0677642000 0 H3_1 H -0.9751407328 -0.2624651114 -0.2872755644 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_860 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 32.3949642187 _cell_length_b 8.2293575221 _cell_length_c 20.2270734622 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.2399166957 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1763443604 0.7977442458 -0.1329560306 S2 -0.0456008000 3 C8_0 C 0.1816319677 0.5946945205 -0.1085277401 C3 0.4517458000 2 C11_0 C 0.1637098856 0.7546645000 -0.2248755339 C3 0.0995224000 2 N0_0 N 0.1926069975 0.5304483166 -0.0396750370 N -0.5066723000 2 C9_0 C 0.1735692917 0.4972404634 -0.1705336783 C3 -0.4854364000 2 C1_0 C 0.1567381937 0.8875705647 -0.2790487962 C4 -0.1639421000 3 C10_0 C 0.1631202045 0.5906900121 -0.2360507093 C3 -0.1193350000 2 C2_0 C 0.1985823230 0.6000269970 0.0257241352 C3 0.4659746000 2 H0_0 H 0.1970155564 0.4052564032 -0.0340373912 H 0.3325750000 0 C0_0 C 0.1760371698 0.3264852386 -0.1666158955 C2 0.5043514000 1 H1_0 H 0.1900213651 0.9489721861 -0.2648204864 H 0.0677642000 0 H2_0 H 0.1324866796 0.9808003244 -0.2794708998 H 0.0677642000 0 H3_0 H 0.1433572693 0.8361181867 -0.3354490291 H 0.0677642000 0 H8_0 H 0.1545949765 0.5368441608 -0.2900857752 H 0.1201610000 0 C3_0 C 0.2083989794 0.4995011293 0.0894480738 C3 -0.3694294000 2 C7_0 C 0.1958513998 0.7693927193 0.0350675480 C3 -0.1393062000 2 N2_0 N 0.1779846704 0.1844817303 -0.1618604397 N -0.4826460000 1 N1_0 N 0.2110822013 0.3258245171 0.0875747573 N 0.6580224000 2 C4_0 C 0.2155706119 0.5689033684 0.1574966809 C3 -0.0094750000 2 C6_0 C 0.2029440284 0.8350988301 0.1026603993 C3 -0.1201610000 2 H7_0 H 0.1887760419 0.8519000723 -0.0110726691 H 0.1201610000 0 O0_0 O 0.2074045091 0.2560782537 0.0292088670 O1 -0.3770620000 2 O1_0 O 0.2167084209 0.2457554734 0.1436428078 O1 -0.3770620000 2 C5_0 C 0.2129838429 0.7348887135 0.1647094059 C3 -0.1201610000 2 H4_0 H 0.2231822735 0.4873860210 0.2041441595 H 0.1201610000 0 H6_0 H 0.2015968506 0.9668609288 0.1074780061 H 0.1201610000 0 H5_0 H 0.2190946968 0.7856684047 0.2182939763 H 0.1201610000 0 H7_1 H 0.0813244356 1.0085699241 -0.1651747355 H 0.1201610000 0 C7_1 C 0.0801188705 1.1222453179 -0.1387175398 C3 -0.1393062000 2 C2_1 C 0.0692810562 1.2686209107 -0.1801077053 C3 0.4659746000 2 C6_1 C 0.0908275021 1.1202243167 -0.0639503508 C3 -0.1201610000 2 N0_1 N 0.0588511890 1.2742710229 -0.2541526517 N -0.5066723000 2 C3_1 C 0.0709122284 1.4150375739 -0.1403919165 C3 -0.3694294000 2 C5_1 C 0.0913490760 1.2641936038 -0.0261629782 C3 -0.1201610000 2 H6_1 H 0.0995682402 1.0040778233 -0.0344175240 H 0.1201610000 0 C8_1 C 0.0532524584 1.1510396461 -0.3036750876 C3 0.4517458000 2 H0_1 H 0.0551117344 1.3925590433 -0.2733438002 H 0.3325750000 0 N1_1 N 0.0624163686 1.5725023920 -0.1749311493 N 0.6580224000 2 C4_1 C 0.0818773468 1.4100888826 -0.0642993982 C3 -0.0094750000 2 H5_1 H 0.0998623496 1.2636135655 0.0327738615 H 0.1201610000 0 S0_1 S 0.0348482704 0.9559548701 -0.2994535602 S2 -0.0456008000 3 C9_1 C 0.0579828415 1.1703207104 -0.3686687974 C3 -0.4854364000 2 O0_1 O 0.0513819495 1.5832309579 -0.2438792963 O1 -0.3770620000 2 O1_1 O 0.0658362572 1.6956867358 -0.1368640452 O1 -0.3770620000 2 H4_1 H 0.0831556950 1.5234258842 -0.0357680825 H 0.1201610000 0 C11_1 C 0.0325931604 0.9000252443 -0.3837632542 C3 0.0995224000 2 C0_1 C 0.0753095655 1.3108394956 -0.3869243325 C2 0.5043514000 1 C10_1 C 0.0456927821 1.0265582308 -0.4136203719 C3 -0.1193350000 2 C1_1 C 0.0195027497 0.7315280856 -0.4131999863 C4 -0.1639421000 3 N2_1 N 0.0902074081 1.4243583386 -0.4035846496 N -0.4826460000 1 H8_1 H 0.0473732994 1.0178897633 -0.4659346936 H 0.1201610000 0 H1_1 H 0.0175586210 0.7230114544 -0.4687083875 H 0.0677642000 0 H2_1 H 0.0457638685 0.6433298317 -0.3765115976 H 0.0677642000 0 H3_1 H -0.0144681640 0.6955716268 -0.4180416112 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_861 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8754128157 _cell_length_b 16.5233589971 _cell_length_c 17.1556069988 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.4789058832 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0726898115 0.1547034706 -0.1519528405 S2 -0.0456008000 3 C8_0 C 0.0762191835 0.2577044291 -0.1709251161 C3 0.4517458000 2 C11_0 C 0.1568472792 0.1664784650 -0.0736874054 C3 0.0995224000 2 N0_0 N 0.0231300319 0.2970403469 -0.2274543390 N -0.5066723000 2 C9_0 C 0.1411147745 0.2993001326 -0.1176653966 C3 -0.4854364000 2 C1_0 C 0.1891349336 0.0960994648 -0.0270957205 C4 -0.1639421000 3 C10_0 C 0.1856192747 0.2462849322 -0.0631449540 C3 -0.1193350000 2 C2_0 C -0.0405941460 0.2702903268 -0.2858611623 C3 0.4659746000 2 H0_0 H 0.0306139130 0.3598627429 -0.2281819666 H 0.3325750000 0 C0_0 C 0.1577580149 0.3841141882 -0.1185595993 C2 0.5043514000 1 H1_0 H 0.0812147774 0.0606643999 0.0023248523 H 0.0677642000 0 H2_0 H 0.2364264126 0.1186667634 0.0206487534 H 0.0677642000 0 H3_0 H 0.2765302849 0.0547086563 -0.0673189108 H 0.0677642000 0 H8_0 H 0.2381892135 0.2665027870 -0.0173317959 H 0.1201610000 0 C3_0 C -0.0975290848 0.3278761875 -0.3326356569 C3 -0.3694294000 2 C7_0 C -0.0544583671 0.1875693234 -0.3035863852 C3 -0.1393062000 2 N2_0 N 0.1690683653 0.4547862947 -0.1189498978 N -0.4826460000 1 N1_0 N -0.0868485977 0.4136789442 -0.3224978068 N 0.6580224000 2 C4_0 C -0.1671849082 0.3019617576 -0.3913212961 C3 -0.0094750000 2 C6_0 C -0.1207125859 0.1633714098 -0.3628863145 C3 -0.1201610000 2 H7_0 H -0.0111143342 0.1411829615 -0.2710422013 H 0.1201610000 0 O0_0 O -0.0192098004 0.4409327624 -0.2729320452 O1 -0.3770620000 2 O1_0 O -0.1439107181 0.4602773697 -0.3630784014 O1 -0.3770620000 2 C5_0 C -0.1787217787 0.2206180543 -0.4068005687 C3 -0.1201610000 2 H4_0 H -0.2112958587 0.3481012022 -0.4237247050 H 0.1201610000 0 H6_0 H -0.1284084589 0.0987544404 -0.3743608503 H 0.1201610000 0 H5_0 H -0.2321239416 0.2013018630 -0.4527329951 H 0.1201610000 0 H4_1 H -0.3487186124 0.1841189315 -0.0531735190 H 0.1201610000 0 C4_1 C -0.3717111310 0.1383669411 -0.0934865276 C3 -0.0094750000 2 C3_1 C -0.4253711178 0.1647348642 -0.1579432963 C3 -0.3694294000 2 C5_1 C -0.3502113697 0.0570080831 -0.0821557588 C3 -0.1201610000 2 N1_1 N -0.4407765617 0.2504938450 -0.1658083155 N 0.6580224000 2 C2_1 C -0.4620848524 0.1075754776 -0.2122982137 C3 0.4659746000 2 C6_1 C -0.3826382751 0.0002834827 -0.1357067008 C3 -0.1201610000 2 H5_1 H -0.3084920617 0.0372685132 -0.0320752383 H 0.1201610000 0 O0_1 O -0.4837530976 0.2783588592 -0.2242860807 O1 -0.3770620000 2 O1_1 O -0.4107743013 0.2965528900 -0.1149863525 O1 -0.3770620000 2 N0_1 N -0.5177218687 0.1346698952 -0.2734483408 N -0.5066723000 2 C7_1 C -0.4379247395 0.0249198294 -0.1988707991 C3 -0.1393062000 2 H6_1 H -0.3658024690 -0.0642305685 -0.1278102519 H 0.1201610000 0 C8_1 C -0.5758175864 0.0956738836 -0.3282351548 C3 0.4517458000 2 H0_1 H -0.5205286614 0.1975484855 -0.2741975439 H 0.3325750000 0 H7_1 H -0.4599083823 -0.0207652177 -0.2395559892 H 0.1201610000 0 S0_1 S -0.5964600164 -0.0072825505 -0.3390240921 S2 -0.0456008000 3 C9_1 C -0.6331385273 0.1381130759 -0.3840840144 C3 -0.4854364000 2 C11_1 C -0.6846365951 0.0053973487 -0.4155004183 C3 0.0995224000 2 C0_1 C -0.6300537351 0.2230772345 -0.3898534358 C2 0.5043514000 1 C10_1 C -0.6951095487 0.0855356951 -0.4325480190 C3 -0.1193350000 2 C1_1 C -0.7366181033 -0.0650403400 -0.4546728839 C4 -0.1639421000 3 N2_1 N -0.6273714835 0.2939086579 -0.3942844444 N -0.4826460000 1 H8_1 H -0.7454906343 0.1063068874 -0.4789937248 H 0.1201610000 0 H1_1 H -0.8018627276 -0.0428199416 -0.4949892801 H 0.0677642000 0 H2_1 H -0.6343247493 -0.1007805749 -0.4914006180 H 0.0677642000 0 H3_1 H -0.8138884100 -0.1059304484 -0.4087636802 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_862 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.5729309412 _cell_length_b 7.6043006237 _cell_length_c 22.2052982663 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.1525815766 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7363566946 0.4603702485 0.9101348132 S2 -0.0456008000 3 C8_0 C -0.8439807805 0.3501167447 0.9309122984 C3 0.4517458000 2 C11_0 C -0.7161950363 0.4083151412 0.8313692025 C3 0.0995224000 2 N0_0 N -0.9061079358 0.3369428961 0.9895675625 N -0.5066723000 2 C9_0 C -0.8626190725 0.2735038719 0.8778891513 C3 -0.4854364000 2 C1_0 C -0.6279938494 0.4690617009 0.7845982051 C4 -0.1639421000 3 C10_0 C -0.7890767364 0.3084156342 0.8218421418 C3 -0.1193350000 2 C2_0 C -0.9013530905 0.3967472844 1.0468160182 C3 0.4659746000 2 H0_0 H -0.9694339662 0.2698925813 0.9931480830 H 0.3325750000 0 C0_0 C -0.9461360286 0.1758862413 0.8816737870 C2 0.5043514000 1 H1_0 H -0.5640485480 0.4141298221 0.7946260816 H 0.0677642000 0 H2_0 H -0.6199049204 0.6127266086 0.7851870447 H 0.0677642000 0 H3_0 H -0.6294803670 0.4275015328 0.7375669046 H 0.0677642000 0 H8_0 H -0.7898846913 0.2590010847 0.7760128184 H 0.1201610000 0 C3_0 C -0.9786322292 0.3635086519 1.1014686601 C3 -0.3694294000 2 C7_0 C -0.8222711396 0.4901553227 1.0559999526 C3 -0.1393062000 2 N2_0 N -1.0166245495 0.0963060655 0.8865846482 N -0.4826460000 1 N1_0 N -1.0642802719 0.2742426865 1.0991764896 N 0.6580224000 2 C4_0 C -0.9736710490 0.4193586514 1.1608403625 C3 -0.0094750000 2 C6_0 C -0.8187879420 0.5438914163 1.1148179147 C3 -0.1201610000 2 H7_0 H -0.7616835060 0.5205566299 1.0164320132 H 0.1201610000 0 O0_0 O -1.0736699912 0.2217417335 1.0470441015 O1 -0.3770620000 2 O1_0 O -1.1288437848 0.2510986188 1.1487687334 O1 -0.3770620000 2 C5_0 C -0.8947157500 0.5080598146 1.1678870363 C3 -0.1201610000 2 H4_0 H -1.0344862982 0.3897361637 1.2003588963 H 0.1201610000 0 H6_0 H -0.7557647731 0.6139462316 1.1194556772 H 0.1201610000 0 H5_0 H -0.8911391511 0.5498852322 1.2141135161 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_863 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1896935966 _cell_length_b 8.7373975810 _cell_length_c 10.5418848915 _cell_angle_alpha 86.2213263431 _cell_angle_beta 110.8641521272 _cell_angle_gamma 63.3785457801 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0688023337 0.6698614161 0.3958718570 S2 -0.0456008000 3 C8_0 C 0.2569688635 0.7196545444 0.4176764569 C3 0.4517458000 2 C11_0 C 0.0575587121 0.6204650819 0.2368416004 C3 0.0995224000 2 N0_0 N 0.3491576473 0.7724339049 0.5273747271 N -0.5066723000 2 C9_0 C 0.3091338834 0.6974182044 0.3040651089 C3 -0.4854364000 2 C1_0 C -0.0845675972 0.5603030371 0.1602784480 C4 -0.1639421000 3 C10_0 C 0.1934457004 0.6419155647 0.2022007968 C3 -0.1193350000 2 C2_0 C 0.3171033268 0.8080590727 0.6435723803 C3 0.4659746000 2 H0_0 H 0.4677724665 0.7871209249 0.5268552271 H 0.3325750000 0 C0_0 C 0.4617333888 0.7261695406 0.2967015710 C2 0.5043514000 1 H1_0 H -0.2327225435 0.6384301508 0.1608801899 H 0.0677642000 0 H2_0 H -0.0256668923 0.4202762674 0.2093434180 H 0.0677642000 0 H3_0 H -0.1045510242 0.5744913019 0.0508920180 H 0.0677642000 0 H8_0 H 0.2108986168 0.6201169000 0.1062261158 H 0.1201610000 0 C3_0 C 0.4546456702 0.8393867544 0.7524652418 C3 -0.3694294000 2 C7_0 C 0.1523455741 0.8161799403 0.6643141708 C3 -0.1393062000 2 N2_0 N 0.5908876326 0.7501829128 0.2952535269 N -0.4826460000 1 N1_0 N 0.6274012820 0.8367016669 0.7456026711 N 0.6580224000 2 C4_0 C 0.4249372351 0.8750417918 0.8728534400 C3 -0.0094750000 2 C6_0 C 0.1242722054 0.8543770419 0.7830080625 C3 -0.1201610000 2 H7_0 H 0.0406914625 0.7969715633 0.5842682424 H 0.1201610000 0 O0_0 O 0.6492510842 0.8278810574 0.6327576744 O1 -0.3770620000 2 O1_0 O 0.7539152325 0.8435259746 0.8513614251 O1 -0.3770620000 2 C5_0 C 0.2612647862 0.8836544592 0.8889846922 C3 -0.1201610000 2 H4_0 H 0.5350700102 0.8966153747 0.9516083378 H 0.1201610000 0 H6_0 H -0.0075791732 0.8628121973 0.7927014999 H 0.1201610000 0 H5_0 H 0.2380210657 0.9159270683 0.9814435224 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_864 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9376419138 _cell_length_b 7.1254510283 _cell_length_c 15.6498782479 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.7578259927 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1107194992 0.0839670520 0.6630752234 S2 -0.0456008000 3 C8_0 C -0.0691245991 0.1734051349 0.5784444737 C3 0.4517458000 2 C11_0 C -0.2689384252 0.1075614660 0.5899343377 C3 0.0995224000 2 N0_0 N 0.0482355439 0.1939995969 0.5845954509 N -0.5066723000 2 C9_0 C -0.1759621897 0.2233184981 0.4965686874 C3 -0.4854364000 2 C1_0 C -0.3632242372 0.0423983362 0.6217231918 C4 -0.1639421000 3 C10_0 C -0.2882212389 0.1844711223 0.5044931826 C3 -0.1193350000 2 C2_0 C 0.1635254645 0.1600788661 0.6561535117 C3 0.4659746000 2 H0_0 H 0.0546932856 0.2449021290 0.5247389427 H 0.3325750000 0 C0_0 C -0.1701000373 0.3047745363 0.4167446271 C2 0.5043514000 1 H1_0 H -0.4502137127 0.1211586751 0.5844849170 H 0.0677642000 0 H2_0 H -0.3299802579 0.0605172101 0.6985259167 H 0.0677642000 0 H3_0 H -0.3835622806 -0.1074876287 0.6058166973 H 0.0677642000 0 H8_0 H -0.3801526850 0.2125024458 0.4479397424 H 0.1201610000 0 C3_0 C 0.2723688950 0.1912136674 0.6409329244 C3 -0.3694294000 2 C7_0 C 0.1830314799 0.0948346926 0.7468722048 C3 -0.1393062000 2 N2_0 N -0.1633814186 0.3738342372 0.3511922096 N -0.4826460000 1 N1_0 N 0.2665124070 0.2683206814 0.5545387069 N 0.6580224000 2 C4_0 C 0.3911979341 0.1462690364 0.7118256466 C3 -0.0094750000 2 C6_0 C 0.3007550934 0.0523746498 0.8156604111 C3 -0.1201610000 2 H7_0 H 0.1046512055 0.0774311999 0.7640356581 H 0.1201610000 0 O0_0 O 0.3653047525 0.3085149306 0.5491462476 O1 -0.3770620000 2 O1_0 O 0.1617376730 0.2956287621 0.4848923220 O1 -0.3770620000 2 C5_0 C 0.4058605808 0.0737950277 0.7978774191 C3 -0.1201610000 2 H4_0 H 0.4705332798 0.1699395143 0.6964326828 H 0.1201610000 0 H6_0 H 0.3110942522 0.0037119778 0.8847092353 H 0.1201610000 0 H5_0 H 0.4976070830 0.0335541759 0.8514404658 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_865 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5849540832 _cell_length_b 10.7301681306 _cell_length_c 14.4435552825 _cell_angle_alpha 82.0795642294 _cell_angle_beta 102.7623903720 _cell_angle_gamma 70.0348559870 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7548335989 0.7579913179 0.3399735912 S2 -0.0456008000 3 C8_0 C 0.5962571278 0.7065898740 0.3665989698 C3 0.4517458000 2 C11_0 C 0.8726624937 0.6003346725 0.3224458482 C3 0.0995224000 2 N0_0 N 0.4490286948 0.7858421682 0.3858195718 N -0.5066723000 2 C9_0 C 0.6390948205 0.5683854084 0.3654602642 C3 -0.4854364000 2 C1_0 C 1.0312664848 0.5810806402 0.2905404578 C4 -0.1639421000 3 C10_0 C 0.7959672239 0.5103868015 0.3400372701 C3 -0.1193350000 2 C2_0 C 0.3835527092 0.9216988867 0.3855211412 C3 0.4659746000 2 H0_0 H 0.3715563415 0.7374081820 0.4052474502 H 0.3325750000 0 C0_0 C 0.5368626566 0.4949802917 0.3840822057 C2 0.5043514000 1 H1_0 H 1.0064869682 0.6640699950 0.2285561305 H 0.0677642000 0 H2_0 H 1.0731445966 0.4847304716 0.2674725459 H 0.0677642000 0 H3_0 H 1.1392969148 0.5780969590 0.3491995004 H 0.0677642000 0 H8_0 H 0.8473581359 0.4051278570 0.3338439155 H 0.1201610000 0 C3_0 C 0.2171079432 0.9835504985 0.4006914727 C3 -0.3694294000 2 C7_0 C 0.4722013634 1.0087099585 0.3703301785 C3 -0.1393062000 2 N2_0 N 0.4538796527 0.4317145560 0.3990222467 N -0.4826460000 1 N1_0 N 0.1059268258 0.9112471140 0.4089591863 N 0.6580224000 2 C4_0 C 0.1530532321 1.1206331504 0.4065175013 C3 -0.0094750000 2 C6_0 C 0.4059972042 1.1437334488 0.3754853558 C3 -0.1201610000 2 H7_0 H 0.5979973102 0.9691041623 0.3573857324 H 0.1201610000 0 O0_0 O 0.1669034032 0.7826503804 0.4221847147 O1 -0.3770620000 2 O1_0 O -0.0490626816 0.9766335452 0.4016973460 O1 -0.3770620000 2 C5_0 C 0.2474955207 1.2002677982 0.3957797783 C3 -0.1201610000 2 H4_0 H 0.0291151213 1.1599654378 0.4217593281 H 0.1201610000 0 H6_0 H 0.4794356118 1.2072570074 0.3659049967 H 0.1201610000 0 H5_0 H 0.2018906761 1.3048605261 0.4038689514 H 0.1201610000 0 N1_1 N 0.5921931049 0.8897745713 0.1010238577 N 0.6580224000 2 O0_1 O 0.5484465146 1.0116521932 0.1108118365 O1 -0.3770620000 2 O1_1 O 0.7386448537 0.8257720549 0.0938544293 O1 -0.3770620000 2 C3_1 C 0.4711157623 0.8249536935 0.0991496711 C3 -0.3694294000 2 C2_1 C 0.3014933159 0.8915297912 0.1091173901 C3 0.4659746000 2 C4_1 C 0.5262361816 0.6909848201 0.0860371043 C3 -0.0094750000 2 N0_1 N 0.2460414295 1.0240969895 0.1175927134 N -0.5066723000 2 C7_1 C 0.1971243906 0.8140514485 0.1082206378 C3 -0.1393062000 2 C5_1 C 0.4201199533 0.6189751012 0.0852920506 C3 -0.1201610000 2 H4_1 H 0.6530698506 0.6480893435 0.0745841000 H 0.1201610000 0 C8_1 C 0.0961011717 1.1069478153 0.1320552506 C3 0.4517458000 2 H0_1 H 0.3377659825 1.0651402936 0.1126619003 H 0.3325750000 0 C6_1 C 0.2556006193 0.6812660000 0.0973486748 C3 -0.1201610000 2 H7_1 H 0.0658198562 0.8598180312 0.1130441416 H 0.1201610000 0 H5_1 H 0.4610186672 0.5157362037 0.0743208896 H 0.1201610000 0 S0_1 S -0.0595943147 1.0574164470 0.1648957818 S2 -0.0456008000 3 C9_1 C 0.0524591445 1.2467868694 0.1268845466 C3 -0.4854364000 2 H6_1 H 0.1715134956 0.6246432906 0.0961583682 H 0.1201610000 0 C11_1 C -0.1784869655 1.2191998931 0.1758060161 C3 0.0995224000 2 C0_1 C 0.1505891260 1.3186243316 0.0983074169 C2 0.5043514000 1 C10_1 C -0.1033157610 1.3081862776 0.1524322894 C3 -0.1193350000 2 C1_1 C -0.3387078311 1.2440035786 0.2068410762 C4 -0.1639421000 3 N2_1 N 0.2304831017 1.3795398898 0.0737337416 N -0.4826460000 1 H8_1 H -0.1569933431 1.4157921779 0.1524932158 H 0.1201610000 0 H1_1 H -0.4444934315 1.2403901433 0.1498794293 H 0.0677642000 0 H2_1 H -0.3148215975 1.1674776366 0.2727623611 H 0.0677642000 0 H3_1 H -0.3832303562 1.3450814417 0.2229746905 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_866 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.5670500105 _cell_length_b 15.2340049519 _cell_length_c 15.2580156037 _cell_angle_alpha 90.0000000000 _cell_angle_beta 54.3039933111 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2639022492 0.4438291955 0.6100251959 S2 -0.0456008000 3 C8_0 C -1.3781097936 0.3694649930 0.6263477536 C3 0.4517458000 2 C11_0 C -1.1585284750 0.3616553325 0.5960868486 C3 0.0995224000 2 N0_0 N -1.4915270981 0.3874256011 0.6364036314 N -0.5066723000 2 C9_0 C -1.3342968296 0.2835131874 0.6210610238 C3 -0.4854364000 2 C1_0 C -1.0312627131 0.3855054080 0.5766396186 C4 -0.1639421000 3 C10_0 C -1.2097951263 0.2804007457 0.6042894823 C3 -0.1193350000 2 C2_0 C -1.5473955979 0.4652992781 0.6385014676 C3 0.4659746000 2 H0_0 H -1.5372901336 0.3348147515 0.6280911065 H 0.3325750000 0 C0_0 C -1.4084272668 0.2099793519 0.6307376229 C2 0.5043514000 1 H1_0 H -1.0435327963 0.4325615573 0.6364707959 H 0.0677642000 0 H2_0 H -0.9631207187 0.4144928779 0.4961308172 H 0.0677642000 0 H3_0 H -0.9845933104 0.3265992388 0.5812178480 H 0.0677642000 0 H8_0 H -1.1616041454 0.2192473592 0.5994587015 H 0.1201610000 0 C3_0 C -1.6524553597 0.4667461928 0.6266012000 C3 -0.3694294000 2 C7_0 C -1.5066952191 0.5470798572 0.6527219052 C3 -0.1393062000 2 N2_0 N -1.4739914406 0.1506216555 0.6406189273 N -0.4826460000 1 N1_0 N -1.7053508261 0.3884198889 0.6135499495 N 0.6580224000 2 C4_0 C -1.7072588420 0.5464443735 0.6248736390 C3 -0.0094750000 2 C6_0 C -1.5610920794 0.6247355766 0.6492539955 C3 -0.1201610000 2 H7_0 H -1.4343422281 0.5497043393 0.6701315181 H 0.1201610000 0 O0_0 O -1.6553352567 0.3148584211 0.6093010166 O1 -0.3770620000 2 O1_0 O -1.7985051935 0.3939007086 0.6059661475 O1 -0.3770620000 2 C5_0 C -1.6604369491 0.6254821093 0.6335975806 C3 -0.1201610000 2 H4_0 H -1.7871212555 0.5434427038 0.6161659321 H 0.1201610000 0 H6_0 H -1.5265770604 0.6862543098 0.6606641689 H 0.1201610000 0 H5_0 H -1.7024461750 0.6872872968 0.6315347972 H 0.1201610000 0 H6_1 H -1.2518609177 0.5607236562 0.7847941924 H 0.1201610000 0 C6_1 C -1.1806720594 0.6136306490 0.7579227005 C3 -0.1201610000 2 C5_1 C -1.0856288164 0.6096604532 0.7786914053 C3 -0.1201610000 2 C7_1 C -1.1888221618 0.6852079150 0.7062598202 C3 -0.1393062000 2 C4_1 C -0.9996894656 0.6791337559 0.7470883414 C3 -0.0094750000 2 H5_1 H -1.0808149256 0.5537639478 0.8208086566 H 0.1201610000 0 C2_1 C -1.1027907234 0.7574685633 0.6728207544 C3 0.4659746000 2 H7_1 H -1.2672807790 0.6870614068 0.6958151764 H 0.1201610000 0 C3_1 C -1.0054715951 0.7522862926 0.6937814190 C3 -0.3694294000 2 H4_1 H -0.9275717790 0.6787704772 0.7648789924 H 0.1201610000 0 N0_1 N -1.1121171472 0.8310338601 0.6260120367 N -0.5066723000 2 N1_1 N -0.9127627728 0.8211641102 0.6650973591 N 0.6580224000 2 C8_1 C -1.2019849179 0.8561074287 0.6069677402 C3 0.4517458000 2 H0_1 H -1.0423182178 0.8773241863 0.6097753204 H 0.3325750000 0 O0_1 O -0.8278777983 0.8115804015 0.6824786786 O1 -0.3770620000 2 O1_1 O -0.9180802137 0.8908690912 0.6222077058 O1 -0.3770620000 2 S0_1 S -1.2996336388 0.7882552545 0.5904730812 S2 -0.0456008000 3 C9_1 C -1.2220740680 0.9438250577 0.5921466195 C3 -0.4854364000 2 C11_1 C -1.3724292652 0.8759585180 0.5708046313 C3 0.0995224000 2 C0_1 C -1.1563553839 1.0148327752 0.6001283907 C2 0.5043514000 1 C10_1 C -1.3192391816 0.9537373794 0.5722617223 C3 -0.1193350000 2 C1_1 C -1.4798541573 0.8618042917 0.5577395547 C4 -0.1639421000 3 N2_1 N -1.1026386625 1.0741635478 0.6073844116 N -0.4826460000 1 H8_1 H -1.3502859294 1.0173269303 0.5622136820 H 0.1201610000 0 H1_1 H -1.4516419244 0.8154531486 0.4925701720 H 0.0677642000 0 H2_1 H -1.5700958271 0.8372086172 0.6321547856 H 0.0677642000 0 H3_1 H -1.5041160519 0.9244129870 0.5378006348 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_867 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8655514095 _cell_length_b 8.1289022159 _cell_length_c 21.9161658205 _cell_angle_alpha 91.8228528288 _cell_angle_beta 97.5096823358 _cell_angle_gamma 62.3707078545 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5605731546 0.7347709341 0.6009281870 S2 -0.0456008000 3 C8_0 C 0.6977954593 0.4962892363 0.6030941141 C3 0.4517458000 2 C11_0 C 0.4973749460 0.7360689994 0.6741470813 C3 0.0995224000 2 N0_0 N 0.8052711357 0.3896389914 0.5591759718 N -0.5066723000 2 C9_0 C 0.6919105313 0.4210693231 0.6591228600 C3 -0.4854364000 2 C1_0 C 0.3695981831 0.9144672382 0.7015302601 C4 -0.1639421000 3 C10_0 C 0.5774937152 0.5596273439 0.6989089053 C3 -0.1193350000 2 C2_0 C 0.8112775270 0.4290411615 0.4994173781 C3 0.4659746000 2 H0_0 H 0.9079857498 0.2548564039 0.5724174123 H 0.3325750000 0 C0_0 C 0.7799860000 0.2284931783 0.6718075569 C2 0.5043514000 1 H1_0 H 0.2358326746 0.9957495436 0.6703582128 H 0.0677642000 0 H2_0 H 0.4429042114 1.0009492398 0.7124343036 H 0.0677642000 0 H3_0 H 0.3292870684 0.8840260318 0.7442738166 H 0.0677642000 0 H8_0 H 0.5499255671 0.5278382683 0.7433286464 H 0.1201610000 0 C3_0 C 0.9559078951 0.2944092842 0.4654924859 C3 -0.3694294000 2 C7_0 C 0.6790825311 0.5986552696 0.4681212315 C3 -0.1393062000 2 N2_0 N 0.8513542996 0.0676497447 0.6813504866 N -0.4826460000 1 N1_0 N 1.1087495742 0.1233069734 0.4933114393 N 0.6580224000 2 C4_0 C 0.9562327144 0.3266982145 0.4028831930 C3 -0.0094750000 2 C6_0 C 0.6865520788 0.6301775569 0.4069748875 C3 -0.1201610000 2 H7_0 H 0.5652717721 0.7060434808 0.4912094387 H 0.1201610000 0 O0_0 O 1.1055206220 0.0790386948 0.5480436145 O1 -0.3770620000 2 O1_0 O 1.2428695770 0.0225202728 0.4638620943 O1 -0.3770620000 2 C5_0 C 0.8227676867 0.4933223004 0.3735240916 C3 -0.1201610000 2 H4_0 H 1.0625052358 0.2160480517 0.3784286359 H 0.1201610000 0 H6_0 H 0.5808297601 0.7630969607 0.3848270843 H 0.1201610000 0 H5_0 H 0.8222128274 0.5159981700 0.3247549564 H 0.1201610000 0 H3_1 H 1.0057327079 0.4100767128 0.7661048783 H 0.0677642000 0 C1_1 C 1.0801453680 0.2976054378 0.8013397678 C4 -0.1639421000 3 C11_1 C 0.9832084522 0.3539160520 0.8581143044 C3 0.0995224000 2 H1_1 H 1.2326248151 0.2679710687 0.8102609144 H 0.0677642000 0 H2_1 H 1.0753101528 0.1729633444 0.7821311493 H 0.0677642000 0 S0_1 S 1.0885655605 0.2176043174 0.9254002814 S2 -0.0456008000 3 C10_1 C 0.8116493865 0.5042519199 0.8665666163 C3 -0.1193350000 2 C8_1 C 0.9016044507 0.3611214813 0.9656696875 C3 0.4517458000 2 C9_1 C 0.7627263497 0.5111637856 0.9274099608 C3 -0.4854364000 2 H8_1 H 0.7219024248 0.6097637508 0.8308425476 H 0.1201610000 0 N0_1 N 0.8850495792 0.3418176861 1.0260800933 N -0.5066723000 2 C0_1 C 0.5972649809 0.6541818567 0.9485649401 C2 0.5043514000 1 C2_1 C 1.0027064340 0.2110170986 1.0710991069 C3 0.4659746000 2 H0_1 H 0.7636346385 0.4442761007 1.0427640424 H 0.3325750000 0 N2_1 N 0.4611203277 0.7723264495 0.9672161818 N -0.4826460000 1 C3_1 C 0.9511434487 0.2273851511 1.1323236870 C3 -0.3694294000 2 C7_1 C 1.1782278896 0.0564113693 1.0607082460 C3 -0.1393062000 2 N1_1 N 0.7781681839 0.3774928012 1.1494703591 N 0.6580224000 2 C4_1 C 1.0735177649 0.0965022848 1.1792926418 C3 -0.0094750000 2 C6_1 C 1.2966097324 -0.0707734036 1.1075554471 C3 -0.1201610000 2 H7_1 H 1.2255252172 0.0316299688 1.0153579501 H 0.1201610000 0 O0_1 O 0.6707082042 0.5082596786 1.1105717152 O1 -0.3770620000 2 O1_1 O 0.7365350352 0.3795010600 1.2026863724 O1 -0.3770620000 2 C5_1 C 1.2456430001 -0.0513266371 1.1673615337 C3 -0.1201610000 2 H4_1 H 1.0303973319 0.1150767210 1.2252326808 H 0.1201610000 0 H6_1 H 1.4298449082 -0.1885096019 1.0971017625 H 0.1201610000 0 H5_1 H 1.3392547855 -0.1523760501 1.2039488254 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_868 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.7054199748 _cell_length_b 10.5131484201 _cell_length_c 15.6858604002 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1139199502 0.0872845191 0.8543349730 S2 -0.0456008000 3 C8_0 C -0.1386032710 0.0265733552 0.9540023481 C3 0.4517458000 2 C11_0 C -0.1769349926 -0.0284540206 0.8015269929 C3 0.0995224000 2 N0_0 N -0.1060042969 0.0693656639 1.0305619899 N -0.5066723000 2 C9_0 C -0.1962083630 -0.0793906380 0.9456699112 C3 -0.4854364000 2 C1_0 C -0.1763619556 -0.0314433456 0.7066073756 C4 -0.1639421000 3 C10_0 C -0.2172715212 -0.1086461717 0.8587763042 C3 -0.1193350000 2 C2_0 C -0.0508756796 0.1696610818 1.0515584081 C3 0.4659746000 2 H0_0 H -0.1263221989 0.0199986539 1.0845157715 H 0.3325750000 0 C0_0 C -0.2252395368 -0.1517785475 1.0161500754 C2 0.5043514000 1 H1_0 H -0.1064270829 -0.0411593375 0.6824948152 H 0.0677642000 0 H2_0 H -0.2052915622 0.0555217900 0.6788319159 H 0.0677642000 0 H3_0 H -0.2156082300 -0.1131164238 0.6834754231 H 0.0677642000 0 H8_0 H -0.2596992472 -0.1888452874 0.8402861321 H 0.1201610000 0 C3_0 C -0.0287302763 0.1942467745 1.1392548842 C3 -0.3694294000 2 C7_0 C -0.0127485276 0.2530588192 0.9906380624 C3 -0.1393062000 2 N2_0 N -0.2477747033 -0.2111633693 1.0757521316 N -0.4826460000 1 N1_0 N -0.0612760337 0.1163550460 1.2075693438 N 0.6580224000 2 C4_0 C 0.0279457696 0.2965060108 1.1619363620 C3 -0.0094750000 2 C6_0 C 0.0437209660 0.3521777746 1.0144384974 C3 -0.1201610000 2 H7_0 H -0.0268748531 0.2405607078 0.9231842871 H 0.1201610000 0 O0_0 O -0.0411235367 0.1441265464 1.2826050690 O1 -0.3770620000 2 O1_0 O -0.1093184133 0.0192326806 1.1910376512 O1 -0.3770620000 2 C5_0 C 0.0645024143 0.3754077247 1.1004319221 C3 -0.1201610000 2 H4_0 H 0.0433128677 0.3110620004 1.2290643867 H 0.1201610000 0 H6_0 H 0.0722604462 0.4126777792 0.9647874582 H 0.1201610000 0 H5_0 H 0.1082481558 0.4540758736 1.1192599182 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_869 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 12.4712271314 _cell_length_b 10.5703351289 _cell_length_c 18.5546994955 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.1717681279 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2904309290 0.9813053150 -0.6752334326 S2 -0.0456008000 3 C8_0 C 0.3979214346 0.9023965829 -0.6506893872 C3 0.4517458000 2 C11_0 C 0.2424144775 0.8452212834 -0.7098840348 C3 0.0995224000 2 N0_0 N 0.4788198893 0.9544863453 -0.6213286274 N -0.5066723000 2 C9_0 C 0.3942829151 0.7733709552 -0.6678329084 C3 -0.4854364000 2 C1_0 C 0.1439866987 0.8501728598 -0.7422105535 C4 -0.1639421000 3 C10_0 C 0.3060126257 0.7434077438 -0.7016990111 C3 -0.1193350000 2 C2_0 C 0.4906062675 1.0731482352 -0.5943708527 C3 0.4659746000 2 H0_0 H 0.5449347229 0.8967296056 -0.6184078651 H 0.3325750000 0 C0_0 C 0.4702889361 0.6839140843 -0.6534511296 C2 0.5043514000 1 H1_0 H 0.1129188835 0.7539289577 -0.7461260232 H 0.0677642000 0 H2_0 H 0.1646834969 0.8903460327 -0.7985616461 H 0.0677642000 0 H3_0 H 0.0777534080 0.9075303602 -0.7078706944 H 0.0677642000 0 H8_0 H 0.2913702882 0.6484474190 -0.7196468606 H 0.1201610000 0 C3_0 C 0.5870828953 1.1041382738 -0.5683767489 C3 -0.3694294000 2 C7_0 C 0.4104641791 1.1694918391 -0.5890266931 C3 -0.1393062000 2 N2_0 N 0.5338827441 0.6098470245 -0.6417594745 N -0.4826460000 1 N1_0 N 0.6724002647 1.0145975769 -0.5670605430 N 0.6580224000 2 C4_0 C 0.6017696678 1.2265561647 -0.5425884668 C3 -0.0094750000 2 C6_0 C 0.4265276683 1.2891941764 -0.5631461258 C3 -0.1201610000 2 H7_0 H 0.3327849544 1.1496934331 -0.6036895841 H 0.1201610000 0 O0_0 O 0.6670036174 0.9044504920 -0.5934478797 O1 -0.3770620000 2 O1_0 O 0.7510970899 1.0455966706 -0.5398632133 O1 -0.3770620000 2 C5_0 C 0.5235143458 1.3190844821 -0.5409174605 C3 -0.1201610000 2 H4_0 H 0.6768172490 1.2463586198 -0.5246358073 H 0.1201610000 0 H6_0 H 0.3623240383 1.3604754582 -0.5598320354 H 0.1201610000 0 H5_0 H 0.5373801491 1.4138128806 -0.5223402141 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_870 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.3431918697 _cell_length_b 8.9929184605 _cell_length_c 14.7924884659 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.2003084109 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5060978862 0.2742809040 0.4010146879 S2 -0.0456008000 3 C8_0 C -0.5592751451 0.4585458805 0.3987700117 C3 0.4517458000 2 C11_0 C -0.6773356802 0.2194949138 0.4683277578 C3 0.0995224000 2 N0_0 N -0.4753931899 0.5751434469 0.3559546316 N -0.5066723000 2 C9_0 C -0.7056223266 0.4752483591 0.4500329470 C3 -0.4854364000 2 C1_0 C -0.7114044016 0.0601626656 0.4909398891 C4 -0.1639421000 3 C10_0 C -0.7702249237 0.3386241423 0.4889772667 C3 -0.1193350000 2 C2_0 C -0.3368444917 0.5818287845 0.2984720219 C3 0.4659746000 2 H0_0 H -0.5217762769 0.6802132947 0.3676017289 H 0.3325750000 0 C0_0 C -0.7829158018 0.6109329203 0.4587380204 C2 0.5043514000 1 H1_0 H -0.6398482416 0.0109956830 0.5320779846 H 0.0677642000 0 H2_0 H -0.6995309140 -0.0075962616 0.4280242159 H 0.0677642000 0 H3_0 H -0.8260887382 0.0511123745 0.5307482632 H 0.0677642000 0 H8_0 H -0.8845429924 0.3288416186 0.5277714437 H 0.1201610000 0 C3_0 C -0.2702589103 0.7233086108 0.2692442147 C3 -0.3694294000 2 C7_0 C -0.2525460021 0.4543923726 0.2646534002 C3 -0.1393062000 2 N2_0 N -0.8498601786 0.7223349999 0.4660627643 N -0.4826460000 1 N1_0 N -0.3429889574 0.8620331503 0.2969481702 N 0.6580224000 2 C4_0 C -0.1281671013 0.7321574367 0.2104391313 C3 -0.0094750000 2 C6_0 C -0.1129481708 0.4660357017 0.2064821423 C3 -0.1201610000 2 H7_0 H -0.2989671952 0.3441007033 0.2815206053 H 0.1201610000 0 O0_0 O -0.4765343367 0.8613486792 0.3427591642 O1 -0.3770620000 2 O1_0 O -0.2746739078 0.9809346108 0.2759727238 O1 -0.3770620000 2 C5_0 C -0.0487035228 0.6052022175 0.1793431826 C3 -0.1201610000 2 H4_0 H -0.0843309082 0.8421062892 0.1894163426 H 0.1201610000 0 H6_0 H -0.0546962077 0.3642657168 0.1799364694 H 0.1201610000 0 H5_0 H 0.0603637761 0.6142756436 0.1329268571 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_871 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.8086418067 _cell_length_b 9.2169421676 _cell_length_c 11.2092984922 _cell_angle_alpha 98.2192037134 _cell_angle_beta 84.5482551936 _cell_angle_gamma 81.9687756390 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6381913632 0.0644588009 0.7776552206 S2 -0.0456008000 3 C8_0 C 0.5897848295 0.2564363733 0.8007267802 C3 0.4517458000 2 C11_0 C 0.3769678243 0.0540811779 0.8635911936 C3 0.0995224000 2 N0_0 N 0.7318175547 0.3496529941 0.7584989513 N -0.5066723000 2 C9_0 C 0.3778049291 0.3089112340 0.8748187270 C3 -0.4854364000 2 C1_0 C 0.3077260631 -0.0930289177 0.8761980515 C4 -0.1639421000 3 C10_0 C 0.2601574252 0.1930706920 0.9099770068 C3 -0.1193350000 2 C2_0 C 0.9326338877 0.3233664957 0.6795097623 C3 0.4659746000 2 H0_0 H 0.6812746182 0.4622204903 0.7892545966 H 0.3325750000 0 C0_0 C 0.2927395627 0.4612808670 0.9097266414 C2 0.5043514000 1 H1_0 H 0.2191225355 -0.1368142849 0.7994410072 H 0.0677642000 0 H2_0 H 0.1859219276 -0.0824062296 0.9589830539 H 0.0677642000 0 H3_0 H 0.4580106679 -0.1766212344 0.8823418305 H 0.0677642000 0 H8_0 H 0.0939417006 0.2160259027 0.9680570486 H 0.1201610000 0 C3_0 C 1.0476308756 0.4437197131 0.6496572423 C3 -0.3694294000 2 C7_0 C 1.0388715815 0.1791473852 0.6230120908 C3 -0.1393062000 2 N2_0 N 0.2235607045 0.5884195346 0.9370243458 N -0.4826460000 1 N1_0 N 0.9565899924 0.5966168175 0.6957485277 N 0.6580224000 2 C4_0 C 1.2574376699 0.4166624887 0.5709944473 C3 -0.0094750000 2 C6_0 C 1.2432576279 0.1559222420 0.5443414638 C3 -0.1201610000 2 H7_0 H 0.9595398000 0.0834399163 0.6414996465 H 0.1201610000 0 O0_0 O 0.7678735444 0.6276055407 0.7670196295 O1 -0.3770620000 2 O1_0 O 1.0628532699 0.6954702457 0.6632457740 O1 -0.3770620000 2 C5_0 C 1.3568895847 0.2745090702 0.5180048595 C3 -0.1201610000 2 H4_0 H 1.3351995318 0.5131566353 0.5534187286 H 0.1201610000 0 H6_0 H 1.3149292938 0.0428455576 0.5017190775 H 0.1201610000 0 H5_0 H 1.5181288426 0.2552730734 0.4558438920 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_872 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4370875400 _cell_length_b 27.0603508063 _cell_length_c 5.6866197534 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.7189456384 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8998221705 0.6550015902 -0.5617992737 S2 -0.0456008000 3 C8_0 C -1.1187534976 0.6503088351 -0.4324157714 C3 0.4517458000 2 C11_0 C -0.8896072556 0.6923571297 -0.3189965771 C3 0.0995224000 2 N0_0 N -1.2222550038 0.6230314298 -0.5208178363 N -0.5066723000 2 C9_0 C -1.1810902999 0.6777676648 -0.2074526758 C3 -0.4854364000 2 C1_0 C -0.7210531672 0.7081223922 -0.3151457690 C4 -0.1639421000 3 C10_0 C -1.0493538008 0.7014624696 -0.1469472871 C3 -0.1193350000 2 C2_0 C -1.1876928545 0.5928605557 -0.7275071329 C3 0.4659746000 2 H0_0 H -1.3504967519 0.6217928671 -0.4084369827 H 0.3325750000 0 C0_0 C -1.3543995161 0.6778263862 -0.0526207269 C2 0.5043514000 1 H1_0 H -0.6172281856 0.6968108077 -0.4876728834 H 0.0677642000 0 H2_0 H -0.6976874255 0.6915149745 -0.1543280298 H 0.0677642000 0 H3_0 H -0.7146449075 0.7484294563 -0.2990014551 H 0.0677642000 0 H8_0 H -1.0734022178 0.7237362966 0.0220264598 H 0.1201610000 0 C3_0 C -1.3222870520 0.5653208679 -0.7643820259 C3 -0.3694294000 2 C7_0 C -1.0234161840 0.5874483415 -0.9137052725 C3 -0.1393062000 2 N2_0 N -1.4989735943 0.6760564235 0.0746790481 N -0.4826460000 1 N1_0 N -1.4936423713 0.5652973031 -0.5850776483 N 0.6580224000 2 C4_0 C -1.2902787501 0.5365120945 -0.9821925931 C3 -0.0094750000 2 C6_0 C -0.9945142169 0.5584932197 -1.1261387758 C3 -0.1201610000 2 H7_0 H -0.9158452370 0.6067381594 -0.8943892582 H 0.1201610000 0 O0_0 O -1.5322438254 0.5926064376 -0.3911934596 O1 -0.3770620000 2 O1_0 O -1.6019063992 0.5381904185 -0.6219753446 O1 -0.3770620000 2 C5_0 C -1.1289346683 0.5332662299 -1.1630982920 C3 -0.1201610000 2 H4_0 H -1.3953679865 0.5166851373 -1.0052748533 H 0.1201610000 0 H6_0 H -0.8653453879 0.5555563810 -1.2642140967 H 0.1201610000 0 H5_0 H -1.1080453125 0.5107325199 -1.3301552593 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_873 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.7685343850 _cell_length_b 13.6993649717 _cell_length_c 19.8881590206 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8102107489 0.4074114774 0.4615527894 S2 -0.0456008000 3 C8_0 C 0.6220057757 0.3807113095 0.4427682402 C3 0.4517458000 2 C11_0 C 0.8631256276 0.4122262705 0.3772534571 C3 0.0995224000 2 N0_0 N 0.5037348511 0.3670121378 0.4869375614 N -0.5066723000 2 C9_0 C 0.6036143198 0.3744427125 0.3728278042 C3 -0.4854364000 2 C1_0 C 1.0240186527 0.4322429005 0.3576047773 C4 -0.1639421000 3 C10_0 C 0.7410337618 0.3930238550 0.3366193292 C3 -0.1193350000 2 C2_0 C 0.4982149486 0.3654718850 0.5556896642 C3 0.4659746000 2 H0_0 H 0.3966654236 0.3553769725 0.4662659290 H 0.3325750000 0 C0_0 C 0.4651450840 0.3475623536 0.3423036582 C2 0.5043514000 1 H1_0 H 1.0998315369 0.3710637699 0.3698642435 H 0.0677642000 0 H2_0 H 1.0688160132 0.4975942804 0.3827760308 H 0.0677642000 0 H3_0 H 1.0293204431 0.4440166308 0.3030890228 H 0.0677642000 0 H8_0 H 0.7494492045 0.3888200652 0.2820694787 H 0.1201610000 0 C3_0 C 0.3545791501 0.3571636753 0.5899327767 C3 -0.3694294000 2 C7_0 C 0.6297757117 0.3719363807 0.5964629303 C3 -0.1393062000 2 N2_0 N 0.3507317998 0.3234236288 0.3168288312 N -0.4826460000 1 N1_0 N 0.2118833721 0.3498481987 0.5550142954 N 0.6580224000 2 C4_0 C 0.3479563863 0.3556129676 0.6605330432 C3 -0.0094750000 2 C6_0 C 0.6201076412 0.3706772021 0.6658588497 C3 -0.1201610000 2 H7_0 H 0.7420476598 0.3745467843 0.5733510472 H 0.1201610000 0 O0_0 O 0.2119769854 0.3428261835 0.4913691851 O1 -0.3770620000 2 O1_0 O 0.0904319252 0.3505497573 0.5875508362 O1 -0.3770620000 2 C5_0 C 0.4790263272 0.3624223443 0.6987125854 C3 -0.1201610000 2 H4_0 H 0.2361692687 0.3477835984 0.6834869451 H 0.1201610000 0 H6_0 H 0.7252704881 0.3739991165 0.6948662630 H 0.1201610000 0 H5_0 H 0.4730055487 0.3590036265 0.7533668851 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_874 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.5457000639 _cell_length_b 23.9194368021 _cell_length_c 13.4951507860 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8692860182 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2015309103 0.1279591310 0.1716585388 S2 -0.0456008000 3 C8_0 C -0.2846592521 0.1428409055 0.2886934653 C3 0.4517458000 2 C11_0 C -0.2164503887 0.0562132228 0.1896961858 C3 0.0995224000 2 N0_0 N -0.3150831258 0.1950031302 0.3271453287 N -0.5066723000 2 C9_0 C -0.3215912036 0.0930058456 0.3404371286 C3 -0.4854364000 2 C1_0 C -0.1629764192 0.0177275916 0.1075635162 C4 -0.1639421000 3 C10_0 C -0.2822532541 0.0443178645 0.2825015217 C3 -0.1193350000 2 C2_0 C -0.2846636070 0.2475213300 0.2893353342 C3 0.4659746000 2 H0_0 H -0.3724549725 0.1971281628 0.3975003227 H 0.3325750000 0 C0_0 C -0.3957721419 0.0912458005 0.4370560232 C2 0.5043514000 1 H1_0 H -0.1917242871 -0.0255862430 0.1288672494 H 0.0677642000 0 H2_0 H -0.0207197472 0.0212897242 0.0894616135 H 0.0677642000 0 H3_0 H -0.2368788553 0.0266949995 0.0399458996 H 0.0677642000 0 H8_0 H -0.3055663044 0.0020806538 0.3097970874 H 0.1201610000 0 C3_0 C -0.3335758170 0.2959227003 0.3465266438 C3 -0.3694294000 2 C7_0 C -0.2063290423 0.2575559616 0.1949753618 C3 -0.1393062000 2 N2_0 N -0.4600860514 0.0890601774 0.5167667211 N -0.4826460000 1 N1_0 N -0.4163211976 0.2923888844 0.4425747220 N 0.6580224000 2 C4_0 C -0.3025413207 0.3500785844 0.3097496608 C3 -0.0094750000 2 C6_0 C -0.1783323811 0.3113348420 0.1600128062 C3 -0.1201610000 2 H7_0 H -0.1635216501 0.2231107250 0.1477098815 H 0.1201610000 0 O0_0 O -0.4495124587 0.2446515669 0.4798617408 O1 -0.3770620000 2 O1_0 O -0.4550196564 0.3360055041 0.4884647522 O1 -0.3770620000 2 C5_0 C -0.2257479055 0.3581329922 0.2172740196 C3 -0.1201610000 2 H4_0 H -0.3407078752 0.3847528580 0.3574931942 H 0.1201610000 0 H6_0 H -0.1163687340 0.3169647207 0.0872491490 H 0.1201610000 0 H5_0 H -0.1995612382 0.3999216667 0.1886437351 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_875 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1254840289 _cell_length_b 13.4747156555 _cell_length_c 22.1770070207 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.2557416953 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1540881101 0.7481392344 -0.8659614588 S2 -0.0456008000 3 C8_0 C -0.3485932864 0.6940333560 -0.8724787958 C3 0.4517458000 2 C11_0 C -0.1309425833 0.7204930318 -0.9409090623 C3 0.0995224000 2 N0_0 N -0.4526842601 0.6928241040 -0.8289840953 N -0.5066723000 2 C9_0 C -0.3928919585 0.6556793737 -0.9313973695 C3 -0.4854364000 2 C1_0 C 0.0273047176 0.7446701632 -0.9643237809 C4 -0.1639421000 3 C10_0 C -0.2677656450 0.6715379681 -0.9695257836 C3 -0.1193350000 2 C2_0 C -0.4213420384 0.7064395959 -0.7669730832 C3 0.4659746000 2 H0_0 H -0.5772630268 0.6778845201 -0.8432306092 H 0.3325750000 0 C0_0 C -0.5420455159 0.6033124230 -0.9487679351 C2 0.5043514000 1 H1_0 H 0.1282709885 0.6949377893 -0.9447468137 H 0.0677642000 0 H2_0 H 0.0684251556 0.8212298790 -0.9539579220 H 0.0677642000 0 H3_0 H 0.0113135504 0.7352086882 -1.0139586128 H 0.0677642000 0 H8_0 H -0.2779368366 0.6425792975 -1.0156768103 H 0.1201610000 0 C3_0 C -0.5558504242 0.7102516095 -0.7315948037 C3 -0.3694294000 2 C7_0 C -0.2588827935 0.7157721440 -0.7349670362 C3 -0.1393062000 2 N2_0 N -0.6659380130 0.5587690069 -0.9617380602 N -0.4826460000 1 N1_0 N -0.7265692241 0.7031908692 -0.7586183589 N 0.6580224000 2 C4_0 C -0.5251819654 0.7201959398 -0.6679082420 C3 -0.0094750000 2 C6_0 C -0.2315154356 0.7262328271 -0.6722067790 C3 -0.1201610000 2 H7_0 H -0.1513609884 0.7113722515 -0.7589997554 H 0.1201610000 0 O0_0 O -0.8387364041 0.7156755577 -0.7264524055 O1 -0.3770620000 2 O1_0 O -0.7607413658 0.6844441591 -0.8152262312 O1 -0.3770620000 2 C5_0 C -0.3643220344 0.7278303889 -0.6381356604 C3 -0.1201610000 2 H4_0 H -0.6310226408 0.7196760667 -0.6429253635 H 0.1201610000 0 H6_0 H -0.1036248490 0.7324022990 -0.6496585005 H 0.1201610000 0 H5_0 H -0.3417638716 0.7337308079 -0.5886843089 H 0.1201610000 0 H1_1 H -0.4530172068 0.8824555145 -0.8986492569 H 0.0677642000 0 C1_1 C -0.5255522870 0.9378061700 -0.9273782188 C4 -0.1639421000 3 C11_1 C -0.6827785928 0.9635663334 -0.9035545005 C3 0.0995224000 2 H2_1 H -0.5541965851 0.9074949510 -0.9736744591 H 0.0677642000 0 H3_1 H -0.4459645153 1.0035510719 -0.9287919670 H 0.0677642000 0 S0_1 S -0.7043737408 0.9357033310 -0.8287913625 S2 -0.0456008000 3 C10_1 C -0.8218877095 1.0105334828 -0.9322082627 C3 -0.1193350000 2 C8_1 C -0.9016491958 0.9851923352 -0.8351265232 C3 0.4517458000 2 C9_1 C -0.9477788795 1.0239077497 -0.8940090285 C3 -0.4854364000 2 H8_1 H -0.8345007200 1.0363627025 -0.9791036607 H 0.1201610000 0 N0_1 N -1.0044418854 0.9846364044 -0.7913609409 N -0.5066723000 2 C0_1 C -1.0984024270 1.0748487157 -0.9114199727 C2 0.5043514000 1 C2_1 C -0.9723504623 0.9692620744 -0.7295229748 C3 0.4659746000 2 H0_1 H -1.1303257118 0.9960290963 -0.8054638496 H 0.3325750000 0 N2_1 N -1.2227303416 1.1184529714 -0.9257974879 N -0.4826460000 1 C3_1 C -1.1067580970 0.9653186271 -0.6941403068 C3 -0.3694294000 2 C7_1 C -0.8099906414 0.9585537360 -0.6975834401 C3 -0.1393062000 2 N1_1 N -1.2774152680 0.9705417330 -0.7211635287 N 0.6580224000 2 C4_1 C -1.0757648122 0.9559477126 -0.6303665145 C3 -0.0094750000 2 C6_1 C -0.7828030133 0.9464804650 -0.6349515122 C3 -0.1201610000 2 H7_1 H -0.7022797734 0.9622303526 -0.7215280203 H 0.1201610000 0 O0_1 O -1.3892300154 0.9620721117 -0.6885367565 O1 -0.3770620000 2 O1_1 O -1.3124061991 0.9836536047 -0.7784479268 O1 -0.3770620000 2 C5_1 C -0.9152229150 0.9462953490 -0.6006078689 C3 -0.1201610000 2 H4_1 H -1.1817095380 0.9582530072 -0.6054716523 H 0.1201610000 0 H6_1 H -0.6552288181 0.9386726329 -0.6122880563 H 0.1201610000 0 H5_1 H -0.8903559911 0.9402323634 -0.5511733355 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_876 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 10.8250940060 _cell_length_b 7.0147579925 _cell_length_c 15.8016126319 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.6353806221 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7614937812 0.9025570143 0.0173558557 S2 -0.0456008000 3 C8_0 C -0.6254335268 0.9638088808 0.0626963852 C3 0.4517458000 2 C11_0 C -0.8438764097 0.8843208374 0.1148886575 C3 0.0995224000 2 N0_0 N -0.5112105448 0.9839850386 0.0207912871 N -0.5066723000 2 C9_0 C -0.6452931474 0.9730148665 0.1510648412 C3 -0.4854364000 2 C1_0 C -0.9757678757 0.8222163205 0.1181873527 C4 -0.1639421000 3 C10_0 C -0.7696117136 0.9261022801 0.1795472126 C3 -0.1193350000 2 C2_0 C -0.4806343488 0.9962872046 -0.0646688176 C3 0.4659746000 2 H0_0 H -0.4340475602 0.9656329561 0.0555451501 H 0.3325750000 0 C0_0 C -0.5499781994 1.0198236594 0.2044680356 C2 0.5043514000 1 H1_0 H -1.0311889888 0.9018302908 0.0740839980 H 0.0677642000 0 H2_0 H -1.0177791308 0.8397618193 0.1824929482 H 0.0677642000 0 H3_0 H -0.9826272611 0.6704606713 0.1012344682 H 0.0677642000 0 H8_0 H -0.8010774390 0.9193664006 0.2461754075 H 0.1201610000 0 C3_0 C -0.3562702597 0.9657568148 -0.0978955121 C3 -0.3694294000 2 C7_0 C -0.5687844773 1.0424570338 -0.1237038928 C3 -0.1393062000 2 N2_0 N -0.4698790820 1.0608957635 0.2477962135 N -0.4826460000 1 N1_0 N -0.2572292465 0.9192732634 -0.0448770134 N 0.6580224000 2 C4_0 C -0.3255792498 0.9814100384 -0.1852714552 C3 -0.0094750000 2 C6_0 C -0.5368130320 1.0547367199 -0.2095988646 C3 -0.1201610000 2 H7_0 H -0.6628174806 1.0780113556 -0.1011650576 H 0.1201610000 0 O0_0 O -0.2779900216 0.9186916628 0.0349424911 O1 -0.3770620000 2 O1_0 O -0.1530147361 0.8810382966 -0.0781722550 O1 -0.3770620000 2 C5_0 C -0.4146037941 1.0247671372 -0.2413317363 C3 -0.1201610000 2 H4_0 H -0.2293512398 0.9605497713 -0.2068073582 H 0.1201610000 0 H6_0 H -0.6086929055 1.0937869837 -0.2517970640 H 0.1201610000 0 H5_0 H -0.3884226479 1.0414912244 -0.3084909898 H 0.1201610000 0 H1_1 H -0.8594121789 0.9429618750 -0.1752123438 H 0.0677642000 0 C1_1 C -0.8630124838 0.7924299717 -0.1946513673 C4 -0.1639421000 3 C11_1 C -0.8868094554 0.7765144848 -0.2864204830 C3 0.0995224000 2 H2_1 H -0.7740078573 0.7252804612 -0.1830093191 H 0.0677642000 0 H3_1 H -0.9354855959 0.7227963533 -0.1541784526 H 0.0677642000 0 S0_1 S -1.0375917472 0.7813633814 -0.3189032786 S2 -0.0456008000 3 C10_1 C -0.8035585416 0.7603155811 -0.3546355024 C3 -0.1193350000 2 C8_1 C -0.9904972877 0.7597895828 -0.4246726983 C3 0.4517458000 2 C9_1 C -0.8607181613 0.7512996626 -0.4338382991 C3 -0.4854364000 2 H8_1 H -0.7042151628 0.7502274670 -0.3482576732 H 0.1201610000 0 N0_1 N -1.0627209308 0.7580228314 -0.4929438716 N -0.5066723000 2 C0_1 C -0.7993418747 0.7365921400 -0.5146269129 C2 0.5043514000 1 C2_1 C -1.1883608427 0.7517009686 -0.4992290852 C3 0.4659746000 2 H0_1 H -1.0172183750 0.7692562605 -0.5525173883 H 0.3325750000 0 N2_1 N -0.7530102105 0.7262335016 -0.5834269104 N -0.4826460000 1 C3_1 C -1.2391588195 0.7719218902 -0.5804622679 C3 -0.3694294000 2 C7_1 C -1.2732719390 0.7247745226 -0.4289858725 C3 -0.1393062000 2 N1_1 N -1.1633594021 0.7813220253 -0.6581120716 N 0.6580224000 2 C4_1 C -1.3677344734 0.7813327163 -0.5876184351 C3 -0.0094750000 2 C6_1 C -1.3996960751 0.7274546998 -0.4377838070 C3 -0.1201610000 2 H7_1 H -1.2391848357 0.6978636024 -0.3667396466 H 0.1201610000 0 O0_1 O -1.0463943873 0.7863836066 -0.6552082066 O1 -0.3770620000 2 O1_1 O -1.2135438939 0.7824449743 -0.7269305935 O1 -0.3770620000 2 C5_1 C -1.4479945219 0.7607125888 -0.5170118382 C3 -0.1201610000 2 H4_1 H -1.4015834198 0.8095747820 -0.6498536391 H 0.1201610000 0 H6_1 H -1.4612607557 0.7027293923 -0.3817289676 H 0.1201610000 0 H5_1 H -1.5472209504 0.7684271831 -0.5238268865 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_877 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.3570837946 _cell_length_b 8.9570893665 _cell_length_c 27.8915220044 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.7162317237 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0189324242 0.4234088755 -0.3199337304 S2 -0.0456008000 3 C8_0 C -0.0157958706 0.6110527709 -0.3334354295 C3 0.4517458000 2 C11_0 C 0.0455475649 0.3768581196 -0.3392245560 C3 0.0995224000 2 N0_0 N -0.0499457808 0.7264850406 -0.3229561648 N -0.5066723000 2 C9_0 C 0.0327477904 0.6341106049 -0.3537764213 C3 -0.4854364000 2 C1_0 C 0.0703606938 0.2202927489 -0.3356948855 C4 -0.1639421000 3 C10_0 C 0.0673667597 0.5003242087 -0.3563449812 C3 -0.1193350000 2 C2_0 C -0.0985615552 0.7311125206 -0.3037686630 C3 0.4659746000 2 H0_0 H -0.0353218573 0.8334178724 -0.3281321497 H 0.3325750000 0 C0_0 C 0.0477993407 0.7753143876 -0.3680183249 C2 0.5043514000 1 H1_0 H 0.0870234714 0.1733301451 -0.2954181053 H 0.0677642000 0 H2_0 H 0.1152163926 0.2179458900 -0.3448680267 H 0.0677642000 0 H3_0 H 0.0300547729 0.1457614588 -0.3641123124 H 0.0677642000 0 H8_0 H 0.1087990380 0.4990356648 -0.3689281817 H 0.1201610000 0 C3_0 C -0.1212954555 0.8724563262 -0.2927400661 C3 -0.3694294000 2 C7_0 C -0.1289879674 0.6017497878 -0.2939942847 C3 -0.1393062000 2 N2_0 N 0.0605757734 0.8920270727 -0.3803829906 N -0.4826460000 1 N1_0 N -0.0947380419 1.0124627670 -0.3008748633 N 0.6580224000 2 C4_0 C -0.1716671993 0.8790459081 -0.2733218089 C3 -0.0094750000 2 C6_0 C -0.1780087507 0.6112427311 -0.2744526905 C3 -0.1201610000 2 H7_0 H -0.1145273942 0.4919580775 -0.3023892651 H 0.1201610000 0 O0_0 O -0.0470135593 1.0130553171 -0.3162561399 O1 -0.3770620000 2 O1_0 O -0.1187961086 1.1314876639 -0.2928764456 O1 -0.3770620000 2 C5_0 C -0.1997928704 0.7501402032 -0.2638288860 C3 -0.1201610000 2 H4_0 H -0.1877385380 0.9888861357 -0.2665028291 H 0.1201610000 0 H6_0 H -0.1997521818 0.5083251951 -0.2673295007 H 0.1201610000 0 H5_0 H -0.2379577894 0.7559403513 -0.2479830554 H 0.1201610000 0 C2_1 C -0.1404361480 0.2577813801 -0.4494399514 C3 0.4659746000 2 N0_1 N -0.1866830096 0.2653377105 -0.4280059094 N -0.5066723000 2 C3_1 C -0.1130497568 0.1163081190 -0.4554834998 C3 -0.3694294000 2 C7_1 C -0.1172166644 0.3851984069 -0.4667619664 C3 -0.1393062000 2 C8_1 C -0.2233354483 0.3822134017 -0.4211386763 C3 0.4517458000 2 H0_1 H -0.1960372622 0.1604718482 -0.4168211502 H 0.3325750000 0 N1_1 N -0.1331453555 -0.0226960906 -0.4407023032 N 0.6580224000 2 C4_1 C -0.0653997421 0.1079181928 -0.4774012998 C3 -0.0094750000 2 C6_1 C -0.0707548470 0.3738198729 -0.4886376348 C3 -0.1201610000 2 H7_1 H -0.1349358189 0.4955291499 -0.4621351363 H 0.1201610000 0 S0_1 S -0.2226505110 0.5670111142 -0.4390626030 S2 -0.0456008000 3 C9_1 C -0.2706034519 0.3641206243 -0.3992817100 C3 -0.4854364000 2 O0_1 O -0.1089936181 -0.1420156118 -0.4483194895 O1 -0.3770620000 2 O1_1 O -0.1757375636 -0.0214571266 -0.4203887554 O1 -0.3770620000 2 C5_1 C -0.0440928159 0.2349447370 -0.4940603012 C3 -0.1201610000 2 H4_1 H -0.0461815698 -0.0020026630 -0.4805965131 H 0.1201610000 0 H6_1 H -0.0551771619 0.4756535335 -0.5018419092 H 0.1201610000 0 C11_1 C -0.2864623708 0.6185407804 -0.4196848587 C3 0.0995224000 2 C0_1 C -0.2818220173 0.2258649283 -0.3803767411 C2 0.5043514000 1 C10_1 C -0.3063356912 0.4988528890 -0.3993241073 C3 -0.1193350000 2 H5_1 H -0.0080864667 0.2266950846 -0.5118393393 H 0.1201610000 0 C1_1 C -0.3117125156 0.7757774778 -0.4259034833 C4 -0.1639421000 3 N2_1 N -0.2902522971 0.1104861160 -0.3643770270 N -0.4826460000 1 H8_1 H -0.3468375977 0.5028930053 -0.3857875387 H 0.1201610000 0 H1_1 H -0.3206002755 0.8224515468 -0.4648287864 H 0.0677642000 0 H2_1 H -0.3615490083 0.7788273684 -0.4233923290 H 0.0677642000 0 H3_1 H -0.2746328658 0.8496164283 -0.3945772901 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_878 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5824440348 _cell_length_b 14.8348424017 _cell_length_c 17.5339956883 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.1177513772 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4322772606 0.6543111764 0.9982296456 S2 -0.0456008000 3 C8_0 C -1.3699216635 0.7636746024 0.9835071389 C3 0.4517458000 2 C11_0 C -1.2744708900 0.6192350289 0.8875132955 C3 0.0995224000 2 N0_0 N -1.4451827592 0.8350080933 1.0442356710 N -0.5066723000 2 C9_0 C -1.2295349167 0.7716920888 0.8949352202 C3 -0.4854364000 2 C1_0 C -1.2578175643 0.5236204157 0.8559753015 C4 -0.1639421000 3 C10_0 C -1.1779264787 0.6891917687 0.8418464767 C3 -0.1193350000 2 C2_0 C -1.5785562609 0.8398051846 1.1335186079 C3 0.4659746000 2 H0_0 H -1.3988317618 0.8982803424 1.0191918229 H 0.3325750000 0 C0_0 C -1.1490595380 0.8527973086 0.8626852188 C2 0.5043514000 1 H1_0 H -1.2605953176 0.4769723204 0.9058140868 H 0.0677642000 0 H2_0 H -1.1523758460 0.5139471929 0.7844083971 H 0.0677642000 0 H3_0 H -1.3456712540 0.5028080976 0.8525759267 H 0.0677642000 0 H8_0 H -1.0707223263 0.6824471535 0.7723817933 H 0.1201610000 0 C3_0 C -1.6431361610 0.9255899082 1.1769669749 C3 -0.3694294000 2 C7_0 C -1.6591175733 0.7626565840 1.1878686126 C3 -0.1393062000 2 N2_0 N -1.0814382478 0.9199050704 0.8365559846 N -0.4826460000 1 N1_0 N -1.5702073673 1.0094373427 1.1329589750 N 0.6580224000 2 C4_0 C -1.7827876163 0.9311642301 1.2669001144 C3 -0.0094750000 2 C6_0 C -1.7957609528 0.7696396979 1.2767962243 C3 -0.1201610000 2 H7_0 H -1.6112556327 0.6960092067 1.1620164583 H 0.1201610000 0 O0_0 O -1.4392475474 1.0084656815 1.0553064563 O1 -0.3770620000 2 O1_0 O -1.6354867438 1.0815172488 1.1717599634 O1 -0.3770620000 2 C5_0 C -1.8599625379 0.8541694666 1.3167265815 C3 -0.1201610000 2 H4_0 H -1.8269379146 0.9978743807 1.2961007677 H 0.1201610000 0 H6_0 H -1.8512390592 0.7076200109 1.3158590131 H 0.1201610000 0 H5_0 H -1.9675302580 0.8602288597 1.3865608611 H 0.1201610000 0 C8_1 C -1.6410230951 0.6619714478 0.9002377867 C3 0.4517458000 2 S0_1 S -1.6313764175 0.7739874800 0.9216230023 S2 -0.0456008000 3 N0_1 N -1.5330064580 0.6123275088 0.8216864701 N -0.5066723000 2 C9_1 C -1.7759127773 0.6254597557 0.9778424356 C3 -0.4854364000 2 C11_1 C -1.8048921531 0.7738411490 1.0317762259 C3 0.0995224000 2 C2_1 C -1.4049154093 0.6388792384 0.7355137857 C3 0.4659746000 2 H0_1 H -1.5462537867 0.5431035067 0.8251867773 H 0.3325750000 0 C0_1 C -1.8141874100 0.5350721002 0.9792692002 C2 0.5043514000 1 C10_1 C -1.8675371308 0.6901367701 1.0521413501 C3 -0.1193350000 2 C1_1 C -1.8643856541 0.8594146732 1.0881447711 C4 -0.1639421000 3 C3_1 C -1.3001924217 0.5733446779 0.6676374049 C3 -0.3694294000 2 C7_1 C -1.3692914189 0.7303790422 0.7084145038 C3 -0.1393062000 2 N2_1 N -1.8428057859 0.4594020723 0.9789633696 N -0.4826460000 1 H8_1 H -1.9766248322 0.6741925371 1.1172918179 H 0.1201610000 0 H1_1 H -1.9831311311 0.8624114587 1.1278344297 H 0.0677642000 0 H2_1 H -1.8414752493 0.8657539728 1.1401912124 H 0.0677642000 0 H3_1 H -1.8166977890 0.9186915817 1.0411150301 H 0.0677642000 0 N1_1 N -1.3203012322 0.4784311974 0.6862317272 N 0.6580224000 2 C4_1 C -1.1696721766 0.6002251292 0.5787425476 C3 -0.0094750000 2 C6_1 C -1.2401169576 0.7554637403 0.6208564263 C3 -0.1201610000 2 H7_1 H -1.4460405465 0.7831494249 0.7553322174 H 0.1201610000 0 O0_1 O -1.2168722640 0.4261169420 0.6309107971 O1 -0.3770620000 2 O1_1 O -1.4433899174 0.4494006889 0.7594701108 O1 -0.3770620000 2 C5_1 C -1.1390314913 0.6902808298 0.5551891277 C3 -0.1201610000 2 H4_1 H -1.0946492747 0.5482203293 0.5289880104 H 0.1201610000 0 H6_1 H -1.2185699212 0.8267667173 0.6020077900 H 0.1201610000 0 H5_1 H -1.0375460112 0.7101241741 0.4863395575 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_879 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8839290063 _cell_length_b 20.0881386208 _cell_length_c 15.6159426811 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.0558562316 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6100291629 0.6722203880 0.8448448668 S2 -0.0456008000 3 C8_0 C 0.8518602088 0.6814312569 0.9503485731 C3 0.4517458000 2 C11_0 C 0.5369779175 0.5879634173 0.8589494481 C3 0.0995224000 2 N0_0 N 1.0119671067 0.7381952856 0.9880744858 N -0.5066723000 2 C9_0 C 0.8738712974 0.6203566025 0.9948600835 C3 -0.4854364000 2 C1_0 C 0.3306449759 0.5476335572 0.7857487341 C4 -0.1639421000 3 C10_0 C 0.6942101959 0.5680918076 0.9416279347 C3 -0.1193350000 2 C2_0 C 1.0303631244 0.8015114220 0.9565148301 C3 0.4659746000 2 H0_0 H 1.1569784811 0.7339753723 1.0517347819 H 0.3325750000 0 C0_0 C 1.0621227748 0.6122120007 1.0816856631 C2 0.5043514000 1 H1_0 H 0.1103470669 0.5761886828 0.7475293109 H 0.0677642000 0 H2_0 H 0.2263174941 0.5030696314 0.8120192581 H 0.0677642000 0 H3_0 H 0.4962841222 0.5313961922 0.7404876233 H 0.0677642000 0 H8_0 H 0.6854766719 0.5170770919 0.9641866578 H 0.1201610000 0 C3_0 C 1.2382259268 0.8510081942 1.0102199230 C3 -0.3694294000 2 C7_0 C 0.8526717574 0.8220148312 0.8722343969 C3 -0.1393062000 2 N2_0 N 1.2226774434 0.6053178223 1.1534816946 N -0.4826460000 1 N1_0 N 1.4521686044 0.8361795274 1.0944916493 N 0.6580224000 2 C4_0 C 1.2472113433 0.9169164222 0.9807158638 C3 -0.0094750000 2 C6_0 C 0.8691763919 0.8870114304 0.8440185982 C3 -0.1201610000 2 H7_0 H 0.6943805505 0.7867895509 0.8278143777 H 0.1201610000 0 O0_0 O 1.4374372027 0.7787728876 1.1272910888 O1 -0.3770620000 2 O1_0 O 1.6543157670 0.8799054445 1.1335455234 O1 -0.3770620000 2 C5_0 C 1.0642583500 0.9353402436 0.8986476568 C3 -0.1201610000 2 H4_0 H 1.4042504760 0.9522966267 1.0250640423 H 0.1201610000 0 H6_0 H 0.7232085607 0.8998685275 0.7786902281 H 0.1201610000 0 H5_0 H 1.0730992631 0.9866758796 0.8767166362 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_880 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2754431972 _cell_length_b 8.5057992300 _cell_length_c 18.6378567215 _cell_angle_alpha 94.4132097756 _cell_angle_beta 85.8333015617 _cell_angle_gamma 114.6328679633 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3433495641 0.0577227468 0.2826776391 S2 -0.0456008000 3 C8_0 C 0.4997152657 0.2680712854 0.2972172691 C3 0.4517458000 2 C11_0 C 0.2393609567 0.0548016411 0.3674242207 C3 0.0995224000 2 N0_0 N 0.6409803605 0.3601658050 0.2519222027 N -0.5066723000 2 C9_0 C 0.4685839526 0.3331107217 0.3658460312 C3 -0.4854364000 2 C1_0 C 0.0830500649 -0.1029912605 0.3902312758 C4 -0.1639421000 3 C10_0 C 0.3209512188 0.2100650519 0.4049531068 C3 -0.1193350000 2 C2_0 C 0.6942648485 0.3195414596 0.1843012036 C3 0.4659746000 2 H0_0 H 0.7322466815 0.4782700190 0.2721621494 H 0.3325750000 0 C0_0 C 0.5744668188 0.5000999133 0.3943689193 C2 0.5043514000 1 H1_0 H -0.0312808090 -0.1350865348 0.3568080656 H 0.0677642000 0 H2_0 H 0.0416710678 -0.0823535773 0.4460792561 H 0.0677642000 0 H3_0 H 0.1136268919 -0.2172941481 0.3865045702 H 0.0677642000 0 H8_0 H 0.2804010581 0.2378539579 0.4596615663 H 0.1201610000 0 C3_0 C 0.8607563306 0.4320761722 0.1512461679 C3 -0.3694294000 2 C7_0 C 0.5908268981 0.1680051385 0.1435020612 C3 -0.1393062000 2 N2_0 N 0.6621256602 0.6380136332 0.4191966563 N -0.4826460000 1 N1_0 N 0.9790129369 0.5918000204 0.1855974808 N 0.6580224000 2 C4_0 C 0.9161719244 0.3898524304 0.0822504649 C3 -0.0094750000 2 C6_0 C 0.6488807493 0.1286195154 0.0759218648 C3 -0.1201610000 2 H7_0 H 0.4604886338 0.0808803434 0.1642633426 H 0.1201610000 0 O0_0 O 0.9375779016 0.6344444731 0.2486156651 O1 -0.3770620000 2 O1_0 O 1.1193311058 0.6857234413 0.1532053754 O1 -0.3770620000 2 C5_0 C 0.8122846640 0.2395685700 0.0443223720 C3 -0.1201610000 2 H4_0 H 1.0440277950 0.4794293254 0.0602376037 H 0.1201610000 0 H6_0 H 0.5659002841 0.0082312389 0.0474306851 H 0.1201610000 0 H5_0 H 0.8560225919 0.2070196705 -0.0090156303 H 0.1201610000 0 H0_1 H 0.0273981702 0.1873782439 0.2274038168 H 0.3325750000 0 N0_1 N -0.0867313216 0.0911466633 0.2487038597 N -0.5066723000 2 C2_1 C -0.1291376899 0.1375296322 0.3171009410 C3 0.4659746000 2 C8_1 C -0.1761609991 -0.0508409713 0.2040870750 C3 0.4517458000 2 C3_1 C -0.0284797866 0.3062700053 0.3493067581 C3 -0.3694294000 2 C7_1 C -0.2703960066 0.0225418669 0.3600058850 C3 -0.1393062000 2 S0_1 S -0.3884625086 -0.2096144431 0.2190446474 S2 -0.0456008000 3 C9_1 C -0.1092637337 -0.0779004683 0.1351876840 C3 -0.4854364000 2 N1_1 N 0.1299813317 0.4298754949 0.3153260488 N 0.6580224000 2 C4_1 C -0.0804779967 0.3569815956 0.4174213693 C3 -0.0094750000 2 C6_1 C -0.3150683246 0.0733211726 0.4279451656 C3 -0.1201610000 2 H7_1 H -0.3417668274 -0.1116738449 0.3412571854 H 0.1201610000 0 C11_1 C -0.3892702774 -0.3106009373 0.1341961408 C3 0.0995224000 2 C0_1 C 0.0588173505 0.0320112041 0.1063518912 C2 0.5043514000 1 C10_1 C -0.2324191617 -0.2253893920 0.0962898592 C3 -0.1193350000 2 O0_1 O 0.2198389737 0.5687105060 0.3484219561 O1 -0.3770620000 2 O1_1 O 0.1766200543 0.3939496743 0.2520796079 O1 -0.3770620000 2 C5_1 C -0.2241962350 0.2432983883 0.4566117983 C3 -0.1201610000 2 H4_1 H -0.0036080733 0.4887616205 0.4377624963 H 0.1201610000 0 H6_1 H -0.4218260379 -0.0230230088 0.4590997352 H 0.1201610000 0 C1_1 C -0.5478703305 -0.4672503906 0.1111777765 C4 -0.1639421000 3 N2_1 N 0.1975313871 0.1227089387 0.0811141788 N -0.4826460000 1 H8_1 H -0.2055603727 -0.2629736766 0.0411369675 H 0.1201610000 0 H5_1 H -0.2644560525 0.2848917570 0.5090172159 H 0.1201610000 0 H1_1 H -0.5153219356 -0.5242301028 0.0604953999 H 0.0677642000 0 H2_1 H -0.6612806577 -0.4356224857 0.1034546128 H 0.0677642000 0 H3_1 H -0.5933300851 -0.5669618032 0.1509577046 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_881 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 20.3214039154 _cell_length_b 4.1990368420 _cell_length_c 14.0992583576 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8438018033 0.2429643844 0.1896871558 S2 -0.0456008000 3 C8_0 C 0.8459359051 0.4050903236 0.3021181031 C3 0.4517458000 2 C11_0 C 0.9222495297 0.0819748257 0.1996327537 C3 0.0995224000 2 N0_0 N 0.7981937875 0.5834810687 0.3456885533 N -0.5066723000 2 C9_0 C 0.9059352087 0.3300661884 0.3463629783 C3 -0.4854364000 2 C1_0 C 0.9523398775 -0.0834750504 0.1166892277 C4 -0.1639421000 3 C10_0 C 0.9483916312 0.1456153964 0.2871648301 C3 -0.1193350000 2 C2_0 C 0.7378818826 0.6892249820 0.3155284951 C3 0.4659746000 2 H0_0 H 0.8089451079 0.6688245650 0.4130919995 H 0.3325750000 0 C0_0 C 0.9221001090 0.4454726651 0.4372128302 C2 0.5043514000 1 H1_0 H 0.9789305512 0.0860660343 0.0710397090 H 0.0677642000 0 H2_0 H 0.9151024755 -0.2053398295 0.0736180765 H 0.0677642000 0 H3_0 H 0.9881989592 -0.2615028426 0.1402582794 H 0.0677642000 0 H8_0 H 0.9966451632 0.0623498362 0.3097012611 H 0.1201610000 0 C3_0 C 0.6993595095 0.8941905005 0.3752418687 C3 -0.3694294000 2 C7_0 C 0.7104013766 0.6074431769 0.2268088565 C3 -0.1393062000 2 N2_0 N 0.9343102406 0.5523668238 0.5119580552 N -0.4826460000 1 N1_0 N 0.7238479455 1.0205905817 0.4628180379 N 0.6580224000 2 C4_0 C 0.6360935791 0.9924984514 0.3474543726 C3 -0.0094750000 2 C6_0 C 0.6484240132 0.7104307318 0.2002026962 C3 -0.1201610000 2 H7_0 H 0.7375676519 0.4602970632 0.1770019261 H 0.1201610000 0 O0_0 O 0.6916099613 1.2302730886 0.5050961957 O1 -0.3770620000 2 O1_0 O 0.7782628942 0.9210270878 0.4952235745 O1 -0.3770620000 2 C5_0 C 0.6103224198 0.9003184464 0.2611423663 C3 -0.1201610000 2 H4_0 H 0.6090679795 1.1475711339 0.3954448373 H 0.1201610000 0 H6_0 H 0.6295913688 0.6422639301 0.1307784871 H 0.1201610000 0 H5_0 H 0.5618216518 0.9826424436 0.2393629204 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_882 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3200139503 _cell_length_b 12.3912590451 _cell_length_c 13.4773383661 _cell_angle_alpha 105.5240760424 _cell_angle_beta 72.1269136470 _cell_angle_gamma 78.5702994657 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6431298921 0.7025428605 0.2821912494 S2 -0.0456008000 3 C8_0 C 0.5934735703 0.5728070973 0.2424335553 C3 0.4517458000 2 C11_0 C 0.5428110596 0.7269930597 0.4233518645 C3 0.0995224000 2 N0_0 N 0.6330042497 0.4998280945 0.1362852040 N -0.5066723000 2 C9_0 C 0.5022446965 0.5495000963 0.3371198436 C3 -0.4854364000 2 C1_0 C 0.5374753871 0.8341219719 0.5093391790 C4 -0.1639421000 3 C10_0 C 0.4745081378 0.6382637925 0.4388519454 C3 -0.1193350000 2 C2_0 C 0.7205847309 0.5046785597 0.0341310822 C3 0.4659746000 2 H0_0 H 0.5846565684 0.4282696885 0.1283596996 H 0.3325750000 0 C0_0 C 0.4458292345 0.4489458786 0.3311042324 C2 0.5043514000 1 H1_0 H 0.5262253366 0.8157643808 0.5860483658 H 0.0677642000 0 H2_0 H 0.4235691248 0.9099749148 0.5288136653 H 0.0677642000 0 H3_0 H 0.6583130195 0.8593468539 0.4817162569 H 0.0677642000 0 H8_0 H 0.4061996279 0.6356308832 0.5207284090 H 0.1201610000 0 C3_0 C 0.7294947935 0.4195058486 -0.0651299099 C3 -0.3694294000 2 C7_0 C 0.8050473733 0.5907363610 0.0195559452 C3 -0.1393062000 2 N2_0 N 0.3982202169 0.3654909085 0.3268495090 N -0.4826460000 1 N1_0 N 0.6487450332 0.3277840383 -0.0631606510 N 0.6580224000 2 C4_0 C 0.8176076995 0.4235341732 -0.1706627875 C3 -0.0094750000 2 C6_0 C 0.8901758810 0.5935699122 -0.0850792961 C3 -0.1201610000 2 H7_0 H 0.8073773671 0.6556587920 0.0912033213 H 0.1201610000 0 O0_0 O 0.6596694046 0.2577310683 -0.1525379687 O1 -0.3770620000 2 O1_0 O 0.5661553112 0.3194810745 0.0294675320 O1 -0.3770620000 2 C5_0 C 0.8965388777 0.5100438160 -0.1812083790 C3 -0.1201610000 2 H4_0 H 0.8212393131 0.3558142532 -0.2425582276 H 0.1201610000 0 H6_0 H 0.9555894091 0.6607277592 -0.0921826133 H 0.1201610000 0 H5_0 H 0.9638204311 0.5131085313 -0.2631343132 H 0.1201610000 0 H6_1 H 0.5443111676 0.8393216759 0.0923194113 H 0.1201610000 0 C6_1 C 0.6097691697 0.9064585910 0.0852120989 C3 -0.1201610000 2 C5_1 C 0.6036188093 0.9898883293 0.1813275394 C3 -0.1201610000 2 C7_1 C 0.6947624277 0.9093523564 -0.0194165077 C3 -0.1393062000 2 C4_1 C 0.6825571989 1.0763949680 0.1707814215 C3 -0.0094750000 2 H5_1 H 0.5365073714 0.9867458336 0.2632449966 H 0.1201610000 0 C2_1 C 0.7792638512 0.9953907479 -0.0339963079 C3 0.4659746000 2 H7_1 H 0.6922765635 0.8444986609 -0.0910487925 H 0.1201610000 0 C3_1 C 0.7704842673 1.0805051166 0.0652565675 C3 -0.3694294000 2 H4_1 H 0.6791083638 1.1440272175 0.2426735486 H 0.1201610000 0 N0_1 N 0.8667590210 1.0002700705 -0.1361398827 N -0.5066723000 2 N1_1 N 0.8512076629 1.1722631993 0.0632887570 N 0.6580224000 2 C8_1 C 0.9063098544 0.9272765605 -0.2422961366 C3 0.4517458000 2 H0_1 H 0.9152298419 1.0717732150 -0.1282203248 H 0.3325750000 0 O0_1 O 0.9336598403 1.1806298272 -0.0293377552 O1 -0.3770620000 2 O1_1 O 0.8404018307 1.2422774473 0.1526672703 O1 -0.3770620000 2 S0_1 S 0.8567253588 0.7975073138 -0.2820329608 S2 -0.0456008000 3 C9_1 C 0.9976491942 0.9505290560 -0.3369912408 C3 -0.4854364000 2 C11_1 C 0.9574079785 0.7729057206 -0.4231969589 C3 0.0995224000 2 C0_1 C 1.0540596409 1.0510809269 -0.3309979332 C2 0.5043514000 1 C10_1 C 1.0256855243 0.8616352015 -0.4387182651 C3 -0.1193350000 2 C1_1 C 0.9632200654 0.6655876766 -0.5091577341 C4 -0.1639421000 3 N2_1 N 1.1016791251 1.1345295355 -0.3267702535 N -0.4826460000 1 H8_1 H 1.0942186812 0.8641635079 -0.5206053430 H 0.1201610000 0 H1_1 H 1.0759738651 0.5895376545 -0.5274087507 H 0.0677642000 0 H2_1 H 0.8415747769 0.6410389268 -0.4822233984 H 0.0677642000 0 H3_1 H 0.9769892714 0.6832533348 -0.5864208078 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_883 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 45.9821362775 _cell_length_b 20.6869247126 _cell_length_c 4.9803508673 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0431130455 -0.3308074442 0.2669733471 S2 -0.0456008000 3 C8_0 C -0.0564356873 -0.3866854056 0.4935340530 C3 0.4517458000 2 C11_0 C -0.0070327170 -0.3491802447 0.3401571084 C3 0.0995224000 2 N0_0 N -0.0849359300 -0.3995902870 0.5511386295 N -0.5066723000 2 C9_0 C -0.0332511834 -0.4180431418 0.6234547393 C3 -0.4854364000 2 C1_0 C 0.0168958924 -0.3151765343 0.1956875679 C4 -0.1639421000 3 C10_0 C -0.0054475507 -0.3961152028 0.5331773488 C3 -0.1193350000 2 C2_0 C -0.1104974226 -0.3788558185 0.4398214529 C3 0.4659746000 2 H0_0 H -0.0888624798 -0.4321464096 0.7058323355 H 0.3325750000 0 C0_0 C -0.0377218737 -0.4660077679 0.8204584347 C2 0.5043514000 1 H1_0 H 0.0160187729 -0.3243621494 -0.0218355572 H 0.0677642000 0 H2_0 H 0.0380900171 -0.3319577951 0.2681040682 H 0.0677642000 0 H3_0 H 0.0160467152 -0.2624504022 0.2236132028 H 0.0677642000 0 H8_0 H 0.0148668475 -0.4158132023 0.6096706012 H 0.1201610000 0 C3_0 C -0.1377967698 -0.4015698284 0.5441701092 C3 -0.3694294000 2 C7_0 C -0.1118790023 -0.3357456787 0.2205565628 C3 -0.1393062000 2 N2_0 N -0.0420693865 -0.5059499864 0.9825652390 N -0.4826460000 1 N1_0 N -0.1396097307 -0.4472240398 0.7592983032 N 0.6580224000 2 C4_0 C -0.1643107466 -0.3798454200 0.4358698603 C3 -0.0094750000 2 C6_0 C -0.1381978859 -0.3152640492 0.1164540275 C3 -0.1201610000 2 H7_0 H -0.0920000194 -0.3178410755 0.1286890110 H 0.1201610000 0 O0_0 O -0.1637506381 -0.4679493108 0.8336130289 O1 -0.3770620000 2 O1_0 O -0.1162725829 -0.4664892836 0.8699206696 O1 -0.3770620000 2 C5_0 C -0.1647225181 -0.3366968594 0.2248587533 C3 -0.1201610000 2 H4_0 H -0.1842058853 -0.3980362777 0.5264459075 H 0.1201610000 0 H6_0 H -0.1380233072 -0.2818412110 -0.0525430220 H 0.1201610000 0 H5_0 H -0.1850832267 -0.3192241372 0.1397343733 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_884 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.1555917086 _cell_length_b 10.7787601647 _cell_length_c 18.5478074831 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.7849757734 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4021572754 -0.0959325436 0.9320147313 S2 -0.0456008000 3 C8_0 C -0.4620554441 -0.1659424714 0.9122988183 C3 0.4517458000 2 C11_0 C -0.3787051451 -0.2313752057 0.9672137385 C3 0.0995224000 2 N0_0 N -0.5019637022 -0.1129236713 0.8778663511 N -0.5066723000 2 C9_0 C -0.4633716072 -0.2911762409 0.9334129015 C3 -0.4854364000 2 C1_0 C -0.3255170389 -0.2328900835 0.9973226141 C4 -0.1639421000 3 C10_0 C -0.4155691080 -0.3265800118 0.9641024383 C3 -0.1193350000 2 C2_0 C -0.5140197576 0.0087010937 0.8658475845 C3 0.4659746000 2 H0_0 H -0.5300154908 -0.1720196850 0.8588541354 H 0.3325750000 0 C0_0 C -0.5074127667 -0.3725386134 0.9254456837 C2 0.5043514000 1 H1_0 H -0.2934799984 -0.1711609002 0.9670565884 H 0.0677642000 0 H2_0 H -0.3083687039 -0.3274254505 0.9940607363 H 0.0677642000 0 H3_0 H -0.3325559723 -0.2042806010 1.0550763220 H 0.0677642000 0 H8_0 H -0.4100519299 -0.4195433135 0.9845010611 H 0.1201610000 0 C3_0 C -0.5573900935 0.0398769262 0.8250599558 C3 -0.3694294000 2 C7_0 C -0.4857852369 0.1086408160 0.8929521759 C3 -0.1393062000 2 N2_0 N -0.5436527431 -0.4413509518 0.9184298215 N -0.4826460000 1 N1_0 N -0.5889339184 -0.0519559004 0.7939095597 N 0.6580224000 2 C4_0 C -0.5717603898 0.1643343681 0.8151238377 C3 -0.0094750000 2 C6_0 C -0.5007121732 0.2303041401 0.8823851980 C3 -0.1201610000 2 H7_0 H -0.4529954137 0.0906933250 0.9249349626 H 0.1201610000 0 O0_0 O -0.5808975631 -0.1662120918 0.8062080487 O1 -0.3770620000 2 O1_0 O -0.6237454442 -0.0194326755 0.7554085479 O1 -0.3770620000 2 C5_0 C -0.5442188007 0.2591548327 0.8440836274 C3 -0.1201610000 2 H4_0 H -0.6061542314 0.1828837925 0.7859843660 H 0.1201610000 0 H6_0 H -0.4788347450 0.3045396712 0.9057563421 H 0.1201610000 0 H5_0 H -0.5567752528 0.3551320753 0.8390206305 H 0.1201610000 0 H6_1 H -0.2825704982 -0.0025415289 0.8417842603 H 0.1201610000 0 C6_1 C -0.2585136845 0.0681791274 0.8648579561 C3 -0.1201610000 2 C5_1 C -0.2121688438 0.0339838089 0.8967103439 C3 -0.1201610000 2 C7_1 C -0.2736630169 0.1913182942 0.8600839095 C3 -0.1393062000 2 C4_1 C -0.1824538796 0.1252734135 0.9256446300 C3 -0.0094750000 2 H5_1 H -0.1993162462 -0.0628084342 0.8967082372 H 0.1201610000 0 C2_1 C -0.2427284610 0.2878337222 0.8859452518 C3 0.4659746000 2 H7_1 H -0.3088013428 0.2136069460 0.8330453105 H 0.1201610000 0 C3_1 C -0.1970079584 0.2509444199 0.9211830889 C3 -0.3694294000 2 H4_1 H -0.1459882755 0.1033399660 0.9502965061 H 0.1201610000 0 N0_1 N -0.2543826546 0.4111161190 0.8777391203 N -0.5066723000 2 N1_1 N -0.1630474624 0.3384840240 0.9522799640 N 0.6580224000 2 C8_1 C -0.2942262253 0.4688457869 0.8450170489 C3 0.4517458000 2 H0_1 H -0.2247338497 0.4669768456 0.8958156725 H 0.3325750000 0 O0_1 O -0.1276840802 0.3003312094 0.9882902078 O1 -0.3770620000 2 O1_1 O -0.1699102387 0.4536876333 0.9423213402 O1 -0.3770620000 2 S0_1 S -0.3566331349 0.4059112117 0.8285051148 S2 -0.0456008000 3 C9_1 C -0.2908805259 0.5937088101 0.8230302763 C3 -0.4854364000 2 C11_1 C -0.3771227260 0.5423451655 0.7910949714 C3 0.0995224000 2 C0_1 C -0.2452058312 0.6716160363 0.8291379995 C2 0.5043514000 1 C10_1 C -0.3382102651 0.6337750989 0.7926868368 C3 -0.1193350000 2 C1_1 C -0.4300176422 0.5472151752 0.7603450872 C4 -0.1639421000 3 N2_1 N -0.2078292154 0.7386290990 0.8338740473 N -0.4826460000 1 H8_1 H -0.3428256760 0.7272277060 0.7722705592 H 0.1201610000 0 H1_1 H -0.4487642015 0.6398848614 0.7688367857 H 0.0677642000 0 H2_1 H -0.4217810915 0.5309863326 0.7008539032 H 0.0677642000 0 H3_1 H -0.4610281916 0.4789745978 0.7859866743 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_885 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 14.9789992325 _cell_length_b 3.8485385263 _cell_length_c 40.8697422236 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9447273769 0.4965832433 0.7704899896 S2 -0.0456008000 3 C8_0 C -0.8393951776 0.3504842567 0.7807522038 C3 0.4517458000 2 C11_0 C -0.9262239394 0.4410745238 0.7288817474 C3 0.0995224000 2 N0_0 N -0.8051451981 0.3076610714 0.8116484597 N -0.5066723000 2 C9_0 C -0.7912280416 0.2647808332 0.7524056329 C3 -0.4854364000 2 C1_0 C -0.9982029672 0.5200990975 0.7048232262 C4 -0.1639421000 3 C10_0 C -0.8419987325 0.3169334503 0.7232538930 C3 -0.1193350000 2 C2_0 C -0.8454165041 0.3129458295 0.8418371812 C3 0.4659746000 2 H0_0 H -0.7397737133 0.2201630933 0.8132772577 H 0.3325750000 0 C0_0 C -0.7042566966 0.1264493311 0.7531428919 C2 0.5043514000 1 H1_0 H -0.9801163454 0.4170663495 0.6806675121 H 0.0677642000 0 H2_0 H -1.0097741131 0.8008101883 0.7025434480 H 0.0677642000 0 H3_0 H -1.0616370905 0.4021517185 0.7124384804 H 0.0677642000 0 H8_0 H -0.8166079544 0.2565985775 0.6989728104 H 0.1201610000 0 C3_0 C -0.7987823836 0.1840139145 0.8700473906 C3 -0.3694294000 2 C7_0 C -0.9331553709 0.4364420753 0.8469583189 C3 -0.1393062000 2 N2_0 N -0.6321643345 0.0083825756 0.7537665485 N -0.4826460000 1 N1_0 N -0.7091408661 0.0538044430 0.8684904948 N 0.6580224000 2 C4_0 C -0.8409559215 0.1718649531 0.9007494070 C3 -0.0094750000 2 C6_0 C -0.9730280141 0.4246131383 0.8774782067 C3 -0.1201610000 2 H7_0 H -0.9711537216 0.5456132138 0.8267771043 H 0.1201610000 0 O0_0 O -0.6664090626 0.0714341808 0.8417525706 O1 -0.3770620000 2 O1_0 O -0.6745347483 -0.0742216480 0.8935203261 O1 -0.3770620000 2 C5_0 C -0.9273674916 0.2891377552 0.9046056855 C3 -0.1201610000 2 H4_0 H -0.8036725012 0.0661497902 0.9212701537 H 0.1201610000 0 H6_0 H -1.0410115325 0.5208963403 0.8800511480 H 0.1201610000 0 H5_0 H -0.9586473430 0.2738869600 0.9285802626 H 0.1201610000 0 H8_1 H -0.8515703414 0.7120572862 0.6627275173 H 0.1201610000 0 C10_1 C -0.8309860847 0.8139633318 0.6391035641 C3 -0.1193350000 2 C9_1 C -0.8869854588 0.8107866737 0.6108598887 C3 -0.4854364000 2 C11_1 C -0.7484090191 0.9537606307 0.6335258497 C3 0.0995224000 2 C0_1 C -0.9732578271 0.6668124932 0.6095813430 C2 0.5043514000 1 C8_1 C -0.8452337251 0.9587167132 0.5834228164 C3 0.4517458000 2 S0_1 S -0.7378575876 1.0866685241 0.5930671163 S2 -0.0456008000 3 C1_1 C -0.6731440207 0.9942885030 0.6570583725 C4 -0.1639421000 3 N2_1 N -1.0443336274 0.5406669479 0.6078731249 N -0.4826460000 1 N0_1 N -0.8883399886 0.9956445285 0.5540599804 N -0.5066723000 2 H1_1 H -0.6913100077 0.8776382532 0.6806547690 H 0.0677642000 0 H2_1 H -0.6125897898 0.8662921777 0.6478675079 H 0.0677642000 0 H3_1 H -0.6563655393 1.2685187957 0.6611558980 H 0.0677642000 0 C2_1 C -0.8621070158 1.1374347215 0.5248293365 C3 0.4659746000 2 H0_1 H -0.9544539864 0.9153529928 0.5531956479 H 0.3325750000 0 C3_1 C -0.9250068735 1.1682471054 0.4984877820 C3 -0.3694294000 2 C7_1 C -0.7746564969 1.2587277566 0.5187846639 C3 -0.1393062000 2 N1_1 N -1.0152785182 1.0469829362 0.5008153239 N 0.6580224000 2 C4_1 C -0.8995954018 1.3171921320 0.4684963973 C3 -0.0094750000 2 C6_1 C -0.7514801088 1.4081751909 0.4891707334 C3 -0.1201610000 2 H7_1 H -0.7229196660 1.2308220964 0.5372532697 H 0.1201610000 0 O0_1 O -1.0410926596 0.8934425538 0.5265933001 O1 -0.3770620000 2 O1_1 O -1.0668539884 1.0918599418 0.4772127057 O1 -0.3770620000 2 C5_1 C -0.8140330802 1.4405308437 0.4637607625 C3 -0.1201610000 2 H4_1 H -0.9493592560 1.3286647469 0.4491828009 H 0.1201610000 0 H6_1 H -0.6832398771 1.4991179460 0.4857532089 H 0.1201610000 0 H5_1 H -0.7960335228 1.5597918819 0.4405379952 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_886 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.7159892777 _cell_length_b 11.0621324442 _cell_length_c 13.4696352503 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.2949833161 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5495336965 0.7752168095 0.0713512117 S2 -0.0456008000 3 C8_0 C -0.6206449139 0.8698536642 -0.0040239774 C3 0.4517458000 2 C11_0 C -0.4242269623 0.6940073864 -0.0396962062 C3 0.0995224000 2 N0_0 N -0.7332576279 0.9614804445 0.0316038959 N -0.5066723000 2 C9_0 C -0.5479258751 0.8384015632 -0.1124806113 C3 -0.4854364000 2 C1_0 C -0.3190715599 0.5932182688 -0.0273080511 C4 -0.1639421000 3 C10_0 C -0.4377219864 0.7381727335 -0.1310776189 C3 -0.1193350000 2 C2_0 C -0.8148758755 1.0087244929 0.1310893249 C3 0.4659746000 2 H0_0 H -0.7654127323 1.0065109747 -0.0255367457 H 0.3325750000 0 C0_0 C -0.5833331275 0.9025117651 -0.1917284866 C2 0.5043514000 1 H1_0 H -0.3871335956 0.5347579491 0.0407302960 H 0.0677642000 0 H2_0 H -0.2094897213 0.6273228882 -0.0141916237 H 0.0677642000 0 H3_0 H -0.2774787849 0.5384366999 -0.1003276721 H 0.0677642000 0 H8_0 H -0.3709727409 0.6998664240 -0.2096851131 H 0.1201610000 0 C3_0 C -0.9295649853 1.1062714195 0.1451047927 C3 -0.3694294000 2 C7_0 C -0.7916665816 0.9673498457 0.2237903808 C3 -0.1393062000 2 N2_0 N -0.6149044771 0.9589670757 -0.2553080922 N -0.4826460000 1 N1_0 N -0.9667586480 1.1561535680 0.0585817646 N 0.6580224000 2 C4_0 C -1.0090156517 1.1592394562 0.2459717476 C3 -0.0094750000 2 C6_0 C -0.8726312696 1.0203356147 0.3224994269 C3 -0.1201610000 2 H7_0 H -0.7058089500 0.8941349465 0.2183765307 H 0.1201610000 0 O0_0 O -0.8899979727 1.1182308975 -0.0359178583 O1 -0.3770620000 2 O1_0 O -1.0740247798 1.2369422774 0.0770957938 O1 -0.3770620000 2 C5_0 C -0.9809528307 1.1180532695 0.3345126998 C3 -0.1201610000 2 H4_0 H -1.0922965076 1.2341342477 0.2514432067 H 0.1201610000 0 H6_0 H -0.8497416102 0.9847499774 0.3911759586 H 0.1201610000 0 H5_0 H -1.0406587557 1.1617031183 0.4117854877 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_887 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 37.9611550828 _cell_length_b 3.9353350514 _cell_length_c 15.7842076132 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.7268550144 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6629700018 1.0111365427 -0.2976275864 S2 -0.0456008000 3 C8_0 C -0.6483352294 0.9276924809 -0.4035122270 C3 0.4517458000 2 C11_0 C -0.7019511594 1.1987386919 -0.3211777188 C3 0.0995224000 2 N0_0 N -0.6175990724 0.7644708625 -0.4352111105 N -0.5066723000 2 C9_0 C -0.6729804965 1.0496249985 -0.4556299210 C3 -0.4854364000 2 C1_0 C -0.7285877078 1.3239798070 -0.2505332912 C4 -0.1639421000 3 C10_0 C -0.7032454973 1.2032194342 -0.4074350772 C3 -0.1193350000 2 C2_0 C -0.5905662956 0.6290482319 -0.3955616896 C3 0.4659746000 2 H0_0 H -0.6134326500 0.7211839814 -0.5006009646 H 0.3325750000 0 C0_0 C -0.6682425746 1.0178402496 -0.5451990548 C2 0.5043514000 1 H1_0 H -0.7156738806 1.4597985845 -0.2020775795 H 0.0677642000 0 H2_0 H -0.7440505108 1.1137430419 -0.2183475092 H 0.0677642000 0 H3_0 H -0.7473904059 1.4955445135 -0.2760042003 H 0.0677642000 0 H8_0 H -0.7249807472 1.3162645569 -0.4364393857 H 0.1201610000 0 C3_0 C -0.5618066228 0.4534777062 -0.4449990895 C3 -0.3694294000 2 C7_0 C -0.5892390312 0.6506890478 -0.3067595030 C3 -0.1393062000 2 N2_0 N -0.6644717219 0.9888454043 -0.6196842549 N -0.4826460000 1 N1_0 N -0.5611236269 0.3890477207 -0.5348159656 N 0.6580224000 2 C4_0 C -0.5332551927 0.3246066285 -0.4062478583 C3 -0.0094750000 2 C6_0 C -0.5609943352 0.5192190107 -0.2696616044 C3 -0.1201610000 2 H7_0 H -0.6104577909 0.7741829975 -0.2652507373 H 0.1201610000 0 O0_0 O -0.5848736488 0.5179108079 -0.5745576426 O1 -0.3770620000 2 O1_0 O -0.5372994509 0.2044221157 -0.5721382823 O1 -0.3770620000 2 C5_0 C -0.5325207302 0.3590622281 -0.3194646530 C3 -0.1201610000 2 H4_0 H -0.5120565168 0.1936456576 -0.4460246613 H 0.1201610000 0 H6_0 H -0.5612422569 0.5408262737 -0.2007642429 H 0.1201610000 0 H5_0 H -0.5102790226 0.2574265881 -0.2902552350 H 0.1201610000 0 H1_1 H -0.7549960577 0.9935032040 -0.0830294388 H 0.0677642000 0 C1_1 C -0.7670021498 0.7647023347 -0.0514160064 C4 -0.1639421000 3 C11_1 C -0.7936595547 0.8509615771 0.0230550625 C3 0.0995224000 2 H2_1 H -0.7454927679 0.6145141923 -0.0298676305 H 0.0677642000 0 H3_1 H -0.7791675361 0.6196029915 -0.0995742881 H 0.0677642000 0 S0_1 S -0.8334162695 1.0486855457 0.0085144066 S2 -0.0456008000 3 C10_1 C -0.7917610641 0.7929185143 0.1078089151 C3 -0.1193350000 2 C8_1 C -0.8474084241 1.0644296023 0.1167922750 C3 0.4517458000 2 C9_1 C -0.8219964795 0.9139724408 0.1624307136 C3 -0.4854364000 2 H8_1 H -0.7695751207 0.6621202563 0.1308309471 H 0.1201610000 0 N0_1 N -0.8784808648 1.1979528920 0.1566047064 N -0.5066723000 2 C0_1 C -0.8266635443 0.8880645545 0.2520776109 C2 0.5043514000 1 C2_1 C -0.9066832295 1.3534884832 0.1259099166 C3 0.4659746000 2 H0_1 H -0.8822771004 1.1886801931 0.2229643982 H 0.3325750000 0 N2_1 N -0.8309789661 0.8702585316 0.3267797178 N -0.4826460000 1 C3_1 C -0.9357099216 1.4796588896 0.1846922506 C3 -0.3694294000 2 C7_1 C -0.9090754192 1.3986010838 0.0380559948 C3 -0.1393062000 2 N1_1 N -0.9364708141 1.4570434308 0.2757473186 N 0.6580224000 2 C4_1 C -0.9651179635 1.6346769581 0.1547944439 C3 -0.0094750000 2 C6_1 C -0.9383269500 1.5523867764 0.0100560713 C3 -0.1201610000 2 H7_1 H -0.8879565205 1.3092627986 -0.0097261304 H 0.1201610000 0 O0_1 O -0.9615023917 1.5909308353 0.3230551453 O1 -0.3770620000 2 O1_1 O -0.9117315576 1.3016309420 0.3065901481 O1 -0.3770620000 2 C5_1 C -0.9667169836 1.6699402611 0.0684020110 C3 -0.1201610000 2 H4_1 H -0.9864878105 1.7266200143 0.2014016831 H 0.1201610000 0 H6_1 H -0.9390223334 1.5809999179 -0.0583861432 H 0.1201610000 0 H5_1 H -0.9897736374 1.7900295759 0.0466124493 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_888 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 68.5005322451 _cell_length_b 4.5338974900 _cell_length_c 15.2215405938 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.3204953273 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2072319299 0.0952690664 -0.3458462012 S2 -0.0456008000 3 C8_0 C -0.2003543539 0.2803008246 -0.4426609561 C3 0.4517458000 2 C11_0 C -0.2272088510 -0.0707546263 -0.3889915603 C3 0.0995224000 2 N0_0 N -0.1847838783 0.4674578801 -0.4596240661 N -0.5066723000 2 C9_0 C -0.2133483443 0.2113935381 -0.5065412646 C3 -0.4854364000 2 C1_0 C -0.2402768424 -0.2726827557 -0.3333422500 C4 -0.1639421000 3 C10_0 C -0.2284600533 0.0132519296 -0.4747541833 C3 -0.1193350000 2 C2_0 C -0.1716241767 0.5880157834 -0.4066371882 C3 0.4659746000 2 H0_0 H -0.1827114067 0.5517263363 -0.5231485625 H 0.3325750000 0 C0_0 C -0.2118842723 0.3342182481 -0.5917167969 C2 0.5043514000 1 H1_0 H -0.2554150312 -0.1899954576 -0.3261591892 H 0.0677642000 0 H2_0 H -0.2350950506 -0.2997082382 -0.2676119455 H 0.0677642000 0 H3_0 H -0.2405228171 -0.4934862803 -0.3631248084 H 0.0677642000 0 H8_0 H -0.2398182685 -0.0608227220 -0.5154186367 H 0.1201610000 0 C3_0 C -0.1575041066 0.7997569265 -0.4422246493 C3 -0.3694294000 2 C7_0 C -0.1713217261 0.5193665557 -0.3163632495 C3 -0.1393062000 2 N2_0 N -0.2109059598 0.4402545217 -0.6621402097 N -0.4826460000 1 N1_0 N -0.1570166861 0.9039370629 -0.5314356167 N 0.6580224000 2 C4_0 C -0.1439107125 0.9256677088 -0.3888089249 C3 -0.0094750000 2 C6_0 C -0.1579848842 0.6489377307 -0.2647170799 C3 -0.1201610000 2 H7_0 H -0.1819679600 0.3667611118 -0.2850576466 H 0.1201610000 0 O0_0 O -0.1452322991 1.1017888667 -0.5567894150 O1 -0.3770620000 2 O1_0 O -0.1687557973 0.7954007924 -0.5831685151 O1 -0.3770620000 2 C5_0 C -0.1440363186 0.8512824000 -0.3007798193 C3 -0.1201610000 2 H4_0 H -0.1335330589 1.0859055204 -0.4182156416 H 0.1201610000 0 H6_0 H -0.1585200737 0.5926600185 -0.1949759649 H 0.1201610000 0 H5_0 H -0.1336743214 0.9529684540 -0.2594552991 H 0.1201610000 0 H4_1 H -0.1194069157 0.4193031667 -0.5335865926 H 0.1201610000 0 C4_1 C -0.1092247492 0.5792663362 -0.5645212921 C3 -0.0094750000 2 C3_1 C -0.0955571877 0.7112122618 -0.5127399429 C3 -0.3694294000 2 C5_1 C -0.1094327753 0.6477596973 -0.6528436104 C3 -0.1201610000 2 N1_1 N -0.0958123558 0.6136783910 -0.4229311548 N 0.6580224000 2 C2_1 C -0.0816859281 0.9232708773 -0.5502732051 C3 0.4659746000 2 C6_1 C -0.0957574125 0.8506565710 -0.6907725476 C3 -0.1201610000 2 H5_1 H -0.1198527072 0.5411471885 -0.6928459577 H 0.1201610000 0 O0_1 O -0.0840957376 0.7290972186 -0.3723979963 O1 -0.3770620000 2 O1_1 O -0.1073926580 0.4151672748 -0.3959634678 O1 -0.3770620000 2 N0_1 N -0.0684926809 1.0511579911 -0.4987535038 N -0.5066723000 2 C7_1 C -0.0823601147 0.9862122449 -0.6407138531 C3 -0.1393062000 2 H6_1 H -0.0954507049 0.9027003046 -0.7607294632 H 0.1201610000 0 C8_1 C -0.0533111323 1.2439595352 -0.5174019497 C3 0.4517458000 2 H0_1 H -0.0704533849 0.9739341996 -0.4344267205 H 0.3325750000 0 H7_1 H -0.0720356372 1.1405385995 -0.6734098382 H 0.1201610000 0 S0_1 S -0.0460517159 1.4051799382 -0.6177230298 S2 -0.0456008000 3 C9_1 C -0.0411777885 1.3399118730 -0.4529228607 C3 -0.4854364000 2 C11_1 C -0.0268555674 1.5951335857 -0.5752171648 C3 0.0995224000 2 C0_1 C -0.0429831469 1.2346096063 -0.3656530558 C2 0.5043514000 1 C10_1 C -0.0263481558 1.5396231729 -0.4870790894 C3 -0.1193350000 2 C1_1 C -0.0130810496 1.7773309858 -0.6336860046 C4 -0.1639421000 3 N2_1 N -0.0442023424 1.1387793563 -0.2939226523 N -0.4826460000 1 H8_1 H -0.0156194556 1.6368242433 -0.4468436032 H 0.1201610000 0 H1_1 H -0.0051380352 1.9299600718 -0.5934113969 H 0.0677642000 0 H2_1 H -0.0021208760 1.6394738231 -0.6713550283 H 0.0677642000 0 H3_1 H -0.0207830638 1.9049776017 -0.6814348057 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_889 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 12.1001261143 _cell_length_b 4.0834745932 _cell_length_c 24.3197327876 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.4468117403 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9853561197 0.0449570072 0.6713390306 S2 -0.0456008000 3 C8_0 C -1.1064568630 0.2462698664 0.6351176659 C3 0.4517458000 2 C11_0 C -0.9216696490 0.0620133494 0.6142424384 C3 0.0995224000 2 N0_0 N -1.1876084005 0.3252411424 0.6643265588 N -0.5066723000 2 C9_0 C -1.0980506848 0.3208809514 0.5801394855 C3 -0.4854364000 2 C1_0 C -0.8052625473 -0.0683941514 0.6176600941 C4 -0.1639421000 3 C10_0 C -0.9927655527 0.2107472803 0.5691730201 C3 -0.1193350000 2 C2_0 C -1.3026522071 0.3697411411 0.6441304859 C3 0.4659746000 2 H0_0 H -1.1613844108 0.3927624584 0.7062624909 H 0.3325750000 0 C0_0 C -1.1766837385 0.5089799981 0.5408656589 C2 0.5043514000 1 H1_0 H -0.8001597656 -0.3311046173 0.6275692825 H 0.0677642000 0 H2_0 H -0.7418100625 0.0531670226 0.6511594701 H 0.0677642000 0 H3_0 H -0.7826812277 -0.0295239752 0.5769871906 H 0.0677642000 0 H8_0 H -0.9697314094 0.2485313343 0.5290089599 H 0.1201610000 0 C3_0 C -1.3671373250 0.5477367746 0.6765767753 C3 -0.3694294000 2 C7_0 C -1.3622463325 0.2386517777 0.5919666571 C3 -0.1393062000 2 N2_0 N -1.2391968365 0.6700958754 0.5076816735 N -0.4826460000 1 N1_0 N -1.3148517615 0.6985247540 0.7294656390 N 0.6580224000 2 C4_0 C -1.4849412815 0.5905606270 0.6569387232 C3 -0.0094750000 2 C6_0 C -1.4782771117 0.2846268768 0.5732539876 C3 -0.1201610000 2 H7_0 H -1.3164537111 0.0926685943 0.5670422646 H 0.1201610000 0 O0_0 O -1.3694628007 0.9037194286 0.7502499104 O1 -0.3770620000 2 O1_0 O -1.2134363522 0.6226938718 0.7537731121 O1 -0.3770620000 2 C5_0 C -1.5404920138 0.4609504521 0.6054791524 C3 -0.1201610000 2 H4_0 H -1.5298036830 0.7282739889 0.6833290065 H 0.1201610000 0 H6_0 H -1.5230940424 0.1785848871 0.5331366815 H 0.1201610000 0 H5_0 H -1.6315731864 0.4925700001 0.5895930162 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_890 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9956542414 _cell_length_b 8.1609806007 _cell_length_c 22.0660451556 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.2474608286 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1294689832 0.1833470503 0.3696026538 S2 -0.0456008000 3 C8_0 C -0.1332983750 0.3867554269 0.3917990238 C3 0.4517458000 2 C11_0 C -0.1365047455 0.2302731062 0.2942153502 C3 0.0995224000 2 N0_0 N -0.1338810082 0.4469789531 0.4499031419 N -0.5066723000 2 C9_0 C -0.1384465617 0.4878909855 0.3414065546 C3 -0.4854364000 2 C1_0 C -0.1384581905 0.0988102364 0.2477249713 C4 -0.1639421000 3 C10_0 C -0.1402750702 0.3961521488 0.2866910030 C3 -0.1193350000 2 C2_0 C -0.1233559737 0.3715227066 0.5029211664 C3 0.4659746000 2 H0_0 H -0.1408959625 0.5729318629 0.4562067839 H 0.3325750000 0 C0_0 C -0.1409572816 0.6601264559 0.3450533891 C2 0.5043514000 1 H1_0 H -0.1972220822 0.0076122447 0.2692367832 H 0.0677642000 0 H2_0 H -0.0666158675 0.0314868201 0.2310226731 H 0.0677642000 0 H3_0 H -0.1520857299 0.1536783732 0.2058810402 H 0.0677642000 0 H8_0 H -0.1448063454 0.4529481004 0.2431632866 H 0.1201610000 0 C3_0 C -0.1160648932 0.4680027539 0.5556432670 C3 -0.3694294000 2 C7_0 C -0.1169192419 0.1996560360 0.5088726910 C3 -0.1393062000 2 N2_0 N -0.1418904676 0.8034474107 0.3482676865 N -0.4826460000 1 N1_0 N -0.1215034599 0.6434487194 0.5566312485 N 0.6580224000 2 C4_0 C -0.1010659128 0.3929390866 0.6091810333 C3 -0.0094750000 2 C6_0 C -0.1036412218 0.1282454136 0.5625199645 C3 -0.1201610000 2 H7_0 H -0.1226315677 0.1195580294 0.4708505730 H 0.1201610000 0 O0_0 O -0.1402429089 0.7183048084 0.5115114359 O1 -0.3770620000 2 O1_0 O -0.1068022763 0.7194697683 0.6019280978 O1 -0.3770620000 2 C5_0 C -0.0949082559 0.2248896473 0.6131304916 C3 -0.1201610000 2 H4_0 H -0.0936080181 0.4729589388 0.6467510845 H 0.1201610000 0 H6_0 H -0.1001141645 -0.0049474973 0.5650262656 H 0.1201610000 0 H5_0 H -0.0826793999 0.1684797625 0.6546950197 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_891 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8264731267 _cell_length_b 22.1912423054 _cell_length_c 14.1664787969 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.5454032812 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5975799990 0.3587147186 0.2451882069 S2 -0.0456008000 3 C8_0 C -0.6872647948 0.3522992050 0.3610050950 C3 0.4517458000 2 C11_0 C -0.6523648342 0.4361725690 0.2445813873 C3 0.0995224000 2 N0_0 N -0.6691800586 0.2988449467 0.4112394532 N -0.5066723000 2 C9_0 C -0.7501032573 0.4090812197 0.3981885962 C3 -0.4854364000 2 C1_0 C -0.6261880458 0.4710051543 0.1555708869 C4 -0.1639421000 3 C10_0 C -0.7287068318 0.4565439318 0.3308549002 C3 -0.1193350000 2 C2_0 C -0.7173836761 0.2416186122 0.3747317200 C3 0.4659746000 2 H0_0 H -0.5747526616 0.2992552530 0.4827804450 H 0.3325750000 0 C0_0 C -0.8342862108 0.4170902150 0.4913946292 C2 0.5043514000 1 H1_0 H -0.7144522646 0.5174695786 0.1643362877 H 0.0677642000 0 H2_0 H -0.7897239882 0.4508543222 0.0939416864 H 0.0677642000 0 H3_0 H -0.3543387807 0.4722988319 0.1384839022 H 0.0677642000 0 H8_0 H -0.7773555432 0.5035180741 0.3470788181 H 0.1201610000 0 C3_0 C -0.5865080227 0.1898345845 0.4281947377 C3 -0.3694294000 2 C7_0 C -0.8965204052 0.2311601890 0.2823827060 C3 -0.1393062000 2 N2_0 N -0.9070141802 0.4228859803 0.5686068705 N -0.4826460000 1 N1_0 N -0.3955369788 0.1944331049 0.5218008820 N 0.6580224000 2 C4_0 C -0.6276541397 0.1317298891 0.3884392224 C3 -0.0094750000 2 C6_0 C -0.9334481568 0.1737715807 0.2446497236 C3 -0.1201610000 2 H7_0 H -1.0119768734 0.2688338765 0.2400821857 H 0.1201610000 0 O0_0 O -0.3879554683 0.2444061183 0.5652287852 O1 -0.3770620000 2 O1_0 O -0.2377225255 0.1492429034 0.5584485595 O1 -0.3770620000 2 C5_0 C -0.7958390228 0.1234685141 0.2971599623 C3 -0.1201610000 2 H4_0 H -0.5195838990 0.0942456973 0.4323174207 H 0.1201610000 0 H6_0 H -1.0729825914 0.1675451970 0.1732902831 H 0.1201610000 0 H5_0 H -0.8223378314 0.0788861880 0.2650285349 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_892 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.1879465787 _cell_length_b 3.9398286193 _cell_length_c 15.6128903380 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.0928936459 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3369879722 0.0872957087 -0.8987478363 S2 -0.0456008000 3 C8_0 C -0.3467077660 0.0207545347 -0.7985549316 C3 0.4517458000 2 C11_0 C -0.2964472137 -0.0973005292 -0.8619146001 C3 0.0995224000 2 N0_0 N -0.3763018044 0.1102972043 -0.7760754586 N -0.5066723000 2 C9_0 C -0.3192880179 -0.1458380530 -0.7390844880 C3 -0.4854364000 2 C1_0 C -0.2730554085 -0.1281389969 -0.9215874384 C4 -0.1639421000 3 C10_0 C -0.2909823190 -0.2083268933 -0.7763401366 C3 -0.1193350000 2 C2_0 C -0.4054197956 0.2778856713 -0.8217710564 C3 0.4659746000 2 H0_0 H -0.3779825986 0.0432469648 -0.7129829542 H 0.3325750000 0 C0_0 C -0.3207828143 -0.2516011295 -0.6540706249 C2 0.5043514000 1 H1_0 H -0.2853943305 -0.2728648844 -0.9816223911 H 0.0677642000 0 H2_0 H -0.2493522298 -0.2599138272 -0.8864708084 H 0.0677642000 0 H3_0 H -0.2659537289 0.1206664191 -0.9432103837 H 0.0677642000 0 H8_0 H -0.2675590761 -0.3377026549 -0.7407620249 H 0.1201610000 0 C3_0 C -0.4333741146 0.3278791253 -0.7816796932 C3 -0.3694294000 2 C7_0 C -0.4098805866 0.4069747734 -0.9084976135 C3 -0.1393062000 2 N2_0 N -0.3225692695 -0.3456029387 -0.5842010509 N -0.4826460000 1 N1_0 N -0.4330940784 0.1951806857 -0.6957889574 N 0.6580224000 2 C4_0 C -0.4632589956 0.5021973270 -0.8270724370 C3 -0.0094750000 2 C6_0 C -0.4395437466 0.5788871111 -0.9520193173 C3 -0.1201610000 2 H7_0 H -0.3897824922 0.3734825989 -0.9427684554 H 0.1201610000 0 O0_0 O -0.4593284826 0.2255326371 -0.6679679854 O1 -0.3770620000 2 O1_0 O -0.4063979343 0.0465296924 -0.6500970124 O1 -0.3770620000 2 C5_0 C -0.4664168684 0.6292598456 -0.9111759417 C3 -0.1201610000 2 H4_0 H -0.4839109633 0.5310681942 -0.7946096514 H 0.1201610000 0 H6_0 H -0.4418477130 0.6752269007 -1.0188092127 H 0.1201610000 0 H5_0 H -0.4896329569 0.7662503019 -0.9450148786 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_893 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.2823173977 _cell_length_b 8.1768874577 _cell_length_c 7.5007503194 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.9638648238 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1745693341 0.7677759766 0.0379174862 S2 -0.0456008000 3 C8_0 C -0.2001669248 0.9701102090 0.0430583424 C3 0.4517458000 2 C11_0 C -0.0948001151 0.8154824624 -0.0535981229 C3 0.0995224000 2 N0_0 N -0.2605106152 1.0308886772 0.1096480435 N -0.5066723000 2 C9_0 C -0.1484563189 1.0706334492 -0.0281524841 C3 -0.4854364000 2 C1_0 C -0.0425407677 0.6856750181 -0.0882661135 C4 -0.1639421000 3 C10_0 C -0.0891018413 0.9801059842 -0.0820142820 C3 -0.1193350000 2 C2_0 C -0.3158267219 0.9570921522 0.1885581568 C3 0.4659746000 2 H0_0 H -0.2653005692 1.1572345877 0.1131068020 H 0.3325750000 0 C0_0 C -0.1539891854 1.2419562930 -0.0378160515 C2 0.5043514000 1 H1_0 H -0.0633475767 0.5901224889 -0.1771918431 H 0.0677642000 0 H2_0 H -0.0256875832 0.6248136748 0.0356750087 H 0.0677642000 0 H3_0 H 0.0033337944 0.7407829859 -0.1488230723 H 0.0677642000 0 H8_0 H -0.0435103651 1.0367862260 -0.1388756020 H 0.1201610000 0 C3_0 C -0.3696048386 1.0553526484 0.2639818022 C3 -0.3694294000 2 C7_0 C -0.3241033071 0.7856334640 0.1999441212 C3 -0.1393062000 2 N2_0 N -0.1582244347 1.3848355829 -0.0440639699 N -0.4826460000 1 N1_0 N -0.3658253717 1.2300586787 0.2732243328 N 0.6580224000 2 C4_0 C -0.4288812085 0.9822006490 0.3359141042 C3 -0.0094750000 2 C6_0 C -0.3823329513 0.7162189358 0.2742321327 C3 -0.1201610000 2 H7_0 H -0.2850834083 0.7044877646 0.1458224011 H 0.1201610000 0 O0_0 O -0.3167037304 1.3047773977 0.1973705849 O1 -0.3770620000 2 O1_0 O -0.4108024327 1.3068180247 0.3569585109 O1 -0.3770620000 2 C5_0 C -0.4358415328 0.8143593932 0.3407066258 C3 -0.1201610000 2 H4_0 H -0.4686314222 1.0629705313 0.3870032116 H 0.1201610000 0 H6_0 H -0.3863220941 0.5832935861 0.2798766847 H 0.1201610000 0 H5_0 H -0.4818607102 0.7586639988 0.3969642449 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_894 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9278219611 _cell_length_b 8.7037936252 _cell_length_c 34.9622768554 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8948972661 0.8234203465 0.3542432065 S2 -0.0456008000 3 C8_0 C 1.0124130845 0.6333008491 0.3492982627 C3 0.4517458000 2 C11_0 C 1.0547485459 0.8730970644 0.3096321863 C3 0.0995224000 2 N0_0 N 0.9451475265 0.5145040133 0.3741520336 N -0.5066723000 2 C9_0 C 1.1808480910 0.6118304886 0.3142910572 C3 -0.4854364000 2 C1_0 C 1.0286369721 1.0337544895 0.2955013892 C4 -0.1639421000 3 C10_0 C 1.1990777918 0.7488638878 0.2919851045 C3 -0.1193350000 2 C2_0 C 0.7880570502 0.5118255391 0.4090113158 C3 0.4659746000 2 H0_0 H 1.0026067183 0.4046302932 0.3647557308 H 0.3325750000 0 C0_0 C 1.3278394950 0.4712687724 0.3031608752 C2 0.5043514000 1 H1_0 H 0.7652294044 1.0758807794 0.2951590940 H 0.0677642000 0 H2_0 H 1.1299581071 1.0395830417 0.2663173836 H 0.0677642000 0 H3_0 H 1.1742796803 1.1141624378 0.3132638533 H 0.0677642000 0 H8_0 H 1.3180468094 0.7552696823 0.2638975470 H 0.1201610000 0 C3_0 C 0.7116762821 0.3685581732 0.4275526579 C3 -0.3694294000 2 C7_0 C 0.6907587776 0.6471390975 0.4287285041 C3 -0.1393062000 2 N2_0 N 1.4612847427 0.3563668807 0.2942658530 N -0.4826460000 1 N1_0 N 0.7961949364 0.2219563573 0.4111440206 N 0.6580224000 2 C4_0 C 0.5500440757 0.3658412250 0.4634091090 C3 -0.0094750000 2 C6_0 C 0.5322417203 0.6410632007 0.4639915535 C3 -0.1201610000 2 H7_0 H 0.7450102367 0.7593025428 0.4164656874 H 0.1201610000 0 O0_0 O 0.9628527760 0.2182173587 0.3801590159 O1 -0.3770620000 2 O1_0 O 0.7054247257 0.1019543204 0.4277477472 O1 -0.3770620000 2 C5_0 C 0.4618657804 0.5001471904 0.4819843180 C3 -0.1201610000 2 H4_0 H 0.4965951395 0.2539041802 0.4758808797 H 0.1201610000 0 H6_0 H 0.4616848096 0.7487714567 0.4778098082 H 0.1201610000 0 H5_0 H 0.3404541609 0.4956342999 0.5099821811 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_895 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 34.8755129545 _cell_length_b 3.9226657797 _cell_length_c 8.7179348844 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8954889160 0.8971637289 0.4284389490 S2 -0.0456008000 3 C8_0 C 0.9004849636 1.0146997461 0.6182530990 C3 0.4517458000 2 C11_0 C 0.9402080278 1.0571975364 0.3787921267 C3 0.0995224000 2 N0_0 N 0.8756865466 0.9456838893 0.7370317314 N -0.5066723000 2 C9_0 C 0.9355712975 1.1832973184 0.6396719440 C3 -0.4854364000 2 C1_0 C 0.9543647820 1.0314526073 0.2183717432 C4 -0.1639421000 3 C10_0 C 0.9579163598 1.2015106717 0.5028231162 C3 -0.1193350000 2 C2_0 C 0.8407045815 0.7891119479 0.7395996976 C3 0.4659746000 2 H0_0 H 0.8853567200 0.9988741787 0.8468320186 H 0.3325750000 0 C0_0 C 0.9466785352 1.3304359109 0.7800715077 C2 0.5043514000 1 H1_0 H 0.9836441450 1.1324473256 0.2126354012 H 0.0677642000 0 H2_0 H 0.9365926082 1.1780026104 0.1381661390 H 0.0677642000 0 H3_0 H 0.9546368346 0.7678981953 0.1760848070 H 0.0677642000 0 H8_0 H 0.9860862608 1.3204309478 0.4964049291 H 0.1201610000 0 C3_0 C 0.8224507479 0.7064185843 0.8825769393 C3 -0.3694294000 2 C7_0 C 0.8205707050 0.6988208540 0.6043681180 C3 -0.1393062000 2 N2_0 N 0.9554355981 1.4644104328 0.8948987927 N -0.4826460000 1 N1_0 N 0.8391612821 0.7859815224 1.0291552815 N 0.6580224000 2 C4_0 C 0.7865582518 0.5435741585 0.8852027927 C3 -0.0094750000 2 C6_0 C 0.7852051981 0.5405666429 0.6103434640 C3 -0.1201610000 2 H7_0 H 0.8325831879 0.7593200353 0.4925333199 H 0.1201610000 0 O0_0 O 0.8702072512 0.9531044036 1.0331290002 O1 -0.3770620000 2 O1_0 O 0.8226925101 0.6909205338 1.1487483893 O1 -0.3770620000 2 C5_0 C 0.7675895714 0.4621585899 0.7510589498 C3 -0.1201610000 2 H4_0 H 0.7744264860 0.4843771867 0.9970248043 H 0.1201610000 0 H6_0 H 0.7709807217 0.4758259729 0.5028334494 H 0.1201610000 0 H5_0 H 0.7395583881 0.3397402788 0.7536658136 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_896 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.8267297945 _cell_length_b 8.5234985545 _cell_length_c 40.4399929333 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.1777628801 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3978257341 0.4355494735 0.6828055674 S2 -0.0456008000 3 C8_0 C 0.3978917238 0.5987520480 0.7082249715 C3 0.4517458000 2 C11_0 C 0.4350175957 0.5425378347 0.6491292775 C3 0.0995224000 2 N0_0 N 0.3726614761 0.6052526173 0.7404874049 N -0.5066723000 2 C9_0 C 0.4243259902 0.7324266363 0.6905505475 C3 -0.4854364000 2 C1_0 C 0.4511754698 0.4654852580 0.6167577215 C4 -0.1639421000 3 C10_0 C 0.4463701175 0.6974284111 0.6572857142 C3 -0.1193350000 2 C2_0 C 0.3613494429 0.4904355966 0.7637160393 C3 0.4659746000 2 H0_0 H 0.3636178636 0.7159434000 0.7505131784 H 0.3325750000 0 C0_0 C 0.4229594900 0.8854737058 0.7036630117 C2 0.5043514000 1 H1_0 H 0.4772467429 0.5528043749 0.5994551959 H 0.0677642000 0 H2_0 H 0.3840486592 0.4149000854 0.6054305048 H 0.0677642000 0 H3_0 H 0.5057884304 0.3717224083 0.6190003672 H 0.0677642000 0 H8_0 H 0.4717825433 0.7851422033 0.6402928801 H 0.1201610000 0 C3_0 C 0.3395543718 0.5319869914 0.7968999168 C3 -0.3694294000 2 C7_0 C 0.3723766136 0.3292524392 0.7569584549 C3 -0.1393062000 2 N2_0 N 0.4181862063 1.0136393516 0.7138833674 N -0.4826460000 1 N1_0 N 0.3291793853 0.6914350098 0.8073866998 N 0.6580224000 2 C4_0 C 0.3296515706 0.4152197533 0.8210675092 C3 -0.0094750000 2 C6_0 C 0.3618340074 0.2164185999 0.7810681455 C3 -0.1201610000 2 H7_0 H 0.3913161206 0.2892464274 0.7326312854 H 0.1201610000 0 O0_0 O 0.3371657646 0.8016795194 0.7866394090 O1 -0.3770620000 2 O1_0 O 0.3129925612 0.7198389975 0.8368160808 O1 -0.3770620000 2 C5_0 C 0.3398597651 0.2584398891 0.8134088608 C3 -0.1201610000 2 H4_0 H 0.3145614729 0.4522170418 0.8459742077 H 0.1201610000 0 H6_0 H 0.3720371419 0.0937455368 0.7745985236 H 0.1201610000 0 H5_0 H 0.3318792598 0.1693007161 0.8323335264 H 0.1201610000 0 H3_1 H 0.3170422147 0.1758515044 0.6203157476 H 0.0677642000 0 C1_1 C 0.3657774059 0.0743561029 0.6199117222 C4 -0.1639421000 3 C11_1 C 0.3646250155 -0.0029351871 0.5868156520 C3 0.0995224000 2 H1_1 H 0.3419859400 -0.0094130339 0.6383409453 H 0.0677642000 0 H2_1 H 0.4389458751 0.1142678747 0.6281305062 H 0.0677642000 0 S0_1 S 0.3782637209 0.1052403829 0.5508580280 S2 -0.0456008000 3 C10_1 C 0.3561310772 -0.1592464944 0.5797207706 C3 -0.1193350000 2 C8_1 C 0.3740159846 -0.0599391919 0.5260218278 C3 0.4517458000 2 C9_1 C 0.3628340088 -0.1944797707 0.5454544964 C3 -0.4854364000 2 H8_1 H 0.3445359340 -0.2478745256 0.5984189743 H 0.1201610000 0 N0_1 N 0.3813399065 -0.0671539083 0.4924140902 N -0.5066723000 2 C0_1 C 0.3605015825 -0.3473656696 0.5322446117 C2 0.5043514000 1 C2_1 C 0.3768964946 0.0459600398 0.4683755177 C3 0.4659746000 2 H0_1 H 0.3814079566 -0.1784844689 0.4820228565 H 0.3325750000 0 N2_1 N 0.3594444080 -0.4746141064 0.5212809273 N -0.4826460000 1 C3_1 C 0.3710712477 0.0015304480 0.4340398478 C3 -0.3694294000 2 C7_1 C 0.3775119722 0.2080820162 0.4754692712 C3 -0.1393062000 2 N1_1 N 0.3706855005 -0.1589167014 0.4234048515 N 0.6580224000 2 C4_1 C 0.3645975510 0.1162402015 0.4090000058 C3 -0.0094750000 2 C6_1 C 0.3722678633 0.3189578758 0.4504824075 C3 -0.1201610000 2 H7_1 H 0.3817064971 0.2504627130 0.5008655252 H 0.1201610000 0 O0_1 O 0.3790029612 -0.2676391276 0.4448233637 O1 -0.3770620000 2 O1_1 O 0.3626517067 -0.1897102632 0.3931403757 O1 -0.3770620000 2 C5_1 C 0.3652601363 0.2737437490 0.4169942470 C3 -0.1201610000 2 H4_1 H 0.3588341664 0.0779615877 0.3833014379 H 0.1201610000 0 H6_1 H 0.3733899109 0.4427992053 0.4571822922 H 0.1201610000 0 H5_1 H 0.3599649254 0.3611523872 0.3973703478 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_897 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 24.6755518966 _cell_length_b 4.0744797279 _cell_length_c 12.0168027089 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.4796989257 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0765919943 0.6728125101 -0.4824542994 S2 -0.0456008000 3 C8_0 C -0.1139507706 0.4718376902 -0.6045355732 C3 0.4517458000 2 C11_0 C -0.1310807077 0.6454886241 -0.4149991395 C3 0.0995224000 2 N0_0 N -0.0867365302 0.3991412856 -0.6885034797 N -0.5066723000 2 C9_0 C -0.1674138641 0.3903188144 -0.5936354162 C3 -0.4854364000 2 C1_0 C -0.1251285239 0.7708428931 -0.2961240877 C4 -0.1639421000 3 C10_0 C -0.1763354213 0.4939989928 -0.4855739183 C3 -0.1193350000 2 C2_0 C -0.1086464855 0.3575129232 -0.8048715467 C3 0.4659746000 2 H0_0 H -0.0450228675 0.3334799455 -0.6637964938 H 0.3325750000 0 C0_0 C -0.2070256188 0.2022531887 -0.6728517836 C2 0.5043514000 1 H1_0 H -0.1142857756 1.0326993742 -0.2895059935 H 0.0677642000 0 H2_0 H -0.0915619960 0.6429614108 -0.2337644135 H 0.0677642000 0 H3_0 H -0.1647236220 0.7355857008 -0.2718479637 H 0.0677642000 0 H8_0 H -0.2149711233 0.4468357539 -0.4601681103 H 0.1201610000 0 C3_0 C -0.0778429611 0.1831647589 -0.8722612647 C3 -0.3694294000 2 C7_0 C -0.1609358045 0.4892218452 -0.8630133737 C3 -0.1393062000 2 N2_0 N -0.2405205640 0.0415502124 -0.7358829736 N -0.4826460000 1 N1_0 N -0.0247860679 0.0337434709 -0.8217343512 N 0.6580224000 2 C4_0 C -0.0992672146 0.1427152774 -0.9912781362 C3 -0.0094750000 2 C6_0 C -0.1812816881 0.4475770027 -0.9803698762 C3 -0.1201610000 2 H7_0 H -0.1846793137 0.6330814092 -0.8151508192 H 0.1201610000 0 O0_0 O 0.0007983239 0.1082756382 -0.7193793189 O1 -0.3770620000 2 O1_0 O -0.0050534730 -0.1677549302 -0.8787289899 O1 -0.3770620000 2 C5_0 C -0.1508381872 0.2725254873 -1.0453662203 C3 -0.1201610000 2 H4_0 H -0.0739882453 0.0071745909 -1.0380573592 H 0.1201610000 0 H6_0 H -0.2212126455 0.5578912144 -1.0238831351 H 0.1201610000 0 H5_0 H -0.1680549706 0.2433283009 -1.1374127026 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_898 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_1' _symmetry_Int_Tables_number 76 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -y,x,z+1/4 4 y,-x,z+3/4 _cell_length_a 5.7693187005 _cell_length_b 5.7693187005 _cell_length_c 35.6073653067 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9093942717 0.5160639110 -0.4239283224 S2 -0.0456008000 3 C8_0 C -0.7255233412 0.7426217711 -0.4347574964 C3 0.4517458000 2 C11_0 C -0.7477399786 0.4366996300 -0.3846734187 C3 0.0995224000 2 N0_0 N -0.7471369040 0.8996238012 -0.4634299998 N -0.5066723000 2 C9_0 C -0.5435803373 0.7539001614 -0.4085939446 C3 -0.4854364000 2 C1_0 C -0.8210640035 0.2396877346 -0.3604052764 C4 -0.1639421000 3 C10_0 C -0.5597110915 0.5788448112 -0.3804002511 C3 -0.1193350000 2 C2_0 C -0.9052340028 0.9229444504 -0.4917215561 C3 0.4659746000 2 H0_0 H -0.6251989274 1.0318331318 -0.4641937707 H 0.3325750000 0 C0_0 C -0.3728513198 0.9279312191 -0.4103319707 C2 0.5043514000 1 H1_0 H -0.8233709548 0.0746294080 -0.3757073118 H 0.0677642000 0 H2_0 H -0.9977184921 0.2639646397 -0.3495731093 H 0.0677642000 0 H3_0 H -0.7016823663 0.2241158602 -0.3366076114 H 0.0677642000 0 H8_0 H -0.4359050404 0.5588982730 -0.3575766804 H 0.1201610000 0 C3_0 C -0.8856433793 1.1123125404 -0.5177477456 C3 -0.3694294000 2 C7_0 C -1.0909179133 0.7669686094 -0.4976242350 C3 -0.1393062000 2 N2_0 N -0.2361428903 1.0773666999 -0.4127046126 N -0.4826460000 1 N1_0 N -0.6989113081 1.2749695477 -0.5165756334 N 0.6580224000 2 C4_0 C -1.0495654243 1.1426864291 -0.5466118918 C3 -0.0094750000 2 C6_0 C -1.2476808580 0.7978710035 -0.5265701661 C3 -0.1201610000 2 H7_0 H -1.1133789005 0.6180911115 -0.4792430885 H 0.1201610000 0 O0_0 O -0.6798735708 1.4206934638 -0.5424604924 O1 -0.3770620000 2 O1_0 O -0.5547916640 1.2694125095 -0.4897583577 O1 -0.3770620000 2 C5_0 C -1.2292278607 0.9877924892 -0.5511457166 C3 -0.1201610000 2 H4_0 H -1.0275871928 1.2904904758 -0.5652264996 H 0.1201610000 0 H6_0 H -1.3871433199 0.6719163277 -0.5299977297 H 0.1201610000 0 H5_0 H -1.3537772816 1.0111544660 -0.5737920807 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_899 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 19.4359037623 _cell_length_b 15.6219766851 _cell_length_c 3.8870806138 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4086490417 0.5808144595 0.9280458273 S2 -0.0456008000 3 C8_0 C -0.3485374167 0.6624074958 0.9477152489 C3 0.4517458000 2 C11_0 C -0.3514337857 0.5099025122 0.7349543691 C3 0.0995224000 2 N0_0 N -0.3566592496 0.7413975684 1.0974161576 N -0.5066723000 2 C9_0 C -0.2862569652 0.6343391969 0.8045537129 C3 -0.4854364000 2 C1_0 C -0.3734856885 0.4213159854 0.6454554694 C4 -0.1639421000 3 C10_0 C -0.2889270386 0.5479421087 0.6849343134 C3 -0.1193350000 2 C2_0 C -0.4144189841 0.7836104622 1.2080750062 C3 0.4659746000 2 H0_0 H -0.3123384379 0.7756300489 1.1531775858 H 0.3325750000 0 C0_0 C -0.2278604877 0.6875164596 0.7801057335 C2 0.5043514000 1 H1_0 H -0.4230418112 0.4208852197 0.5085866386 H 0.0677642000 0 H2_0 H -0.3786709286 0.3806493678 0.8750931216 H 0.0677642000 0 H3_0 H -0.3348319429 0.3912670591 0.4794351314 H 0.0677642000 0 H8_0 H -0.2460369325 0.5159390949 0.5592935247 H 0.1201610000 0 C3_0 C -0.4087709652 0.8630014102 1.3909244487 C3 -0.3694294000 2 C7_0 C -0.4817236553 0.7532485132 1.1459882776 C3 -0.1393062000 2 N2_0 N -0.1800129258 0.7327560754 0.7580331483 N -0.4826460000 1 N1_0 N -0.3437239285 0.8996390986 1.4854085501 N 0.6580224000 2 C4_0 C -0.4678317659 0.9077994501 1.4954814626 C3 -0.0094750000 2 C6_0 C -0.5392776007 0.7981670869 1.2523133904 C3 -0.1201610000 2 H7_0 H -0.4888802874 0.6950668032 0.9968763315 H 0.1201610000 0 O0_0 O -0.2888263210 0.8647890098 1.3802140669 O1 -0.3770620000 2 O1_0 O -0.3426440966 0.9645158651 1.6730315691 O1 -0.3770620000 2 C5_0 C -0.5327680929 0.8762210695 1.4283041598 C3 -0.1201610000 2 H4_0 H -0.4602973535 0.9677428755 1.6323265531 H 0.1201610000 0 H6_0 H -0.5901622974 0.7731785543 1.1917855034 H 0.1201610000 0 H5_0 H -0.5783461807 0.9111162246 1.5112631771 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_900 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9267491275 _cell_length_b 20.8814828643 _cell_length_c 14.7261019578 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.2568734300 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5160114107 0.2891721786 0.9127899330 S2 -0.0456008000 3 C8_0 C -0.6754334099 0.2642550022 0.8076426745 C3 0.4517458000 2 C11_0 C -0.5946462987 0.3693336212 0.8887108359 C3 0.0995224000 2 N0_0 N -0.7051912145 0.2023736389 0.7767989351 N -0.5066723000 2 C9_0 C -0.7878351669 0.3171769892 0.7558213647 C3 -0.4854364000 2 C1_0 C -0.5023685282 0.4196087145 0.9569910268 C4 -0.1639421000 3 C10_0 C -0.7418951016 0.3762925795 0.8034864502 C3 -0.1193350000 2 C2_0 C -0.6062234833 0.1451662601 0.8144740666 C3 0.4659746000 2 H0_0 H -0.8309788031 0.1957004994 0.7141796142 H 0.3325750000 0 C0_0 C -0.9304304063 0.3121927122 0.6666984435 C2 0.5043514000 1 H1_0 H -0.2263105939 0.4218978873 0.9714264752 H 0.0677642000 0 H2_0 H -0.6220401184 0.4105951249 1.0218619698 H 0.0677642000 0 H3_0 H -0.5881661289 0.4663272667 0.9311933369 H 0.0677642000 0 H8_0 H -0.8196958554 0.4225260148 0.7757138159 H 0.1201610000 0 C3_0 C -0.6928479719 0.0862252934 0.7689520370 C3 -0.3694294000 2 C7_0 C -0.4193023415 0.1400205319 0.8982830295 C3 -0.1393062000 2 N2_0 N -1.0487585089 0.3084914368 0.5925956314 N -0.4826460000 1 N1_0 N -0.8949552477 0.0839595369 0.6859791392 N 0.6580224000 2 C4_0 C -0.5886485864 0.0269692814 0.8058751129 C3 -0.0094750000 2 C6_0 C -0.3204419025 0.0811629837 0.9332767866 C3 -0.1201610000 2 H7_0 H -0.3455619570 0.1822855852 0.9374355952 H 0.1201610000 0 O0_0 O -0.9841834284 0.1359037783 0.6469470643 O1 -0.3770620000 2 O1_0 O -0.9815160227 0.0309985466 0.6534363592 O1 -0.3770620000 2 C5_0 C -0.4016092315 0.0239268818 0.8870908107 C3 -0.1201610000 2 H4_0 H -0.6594725331 -0.0159393569 0.7678404351 H 0.1201610000 0 H6_0 H -0.1741716727 0.0805365270 0.9977351473 H 0.1201610000 0 H5_0 H -0.3198260977 -0.0222022439 0.9147184669 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_901 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 17.2698307702 _cell_length_b 6.9682362687 _cell_length_c 19.8942715993 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9247952632 0.5478279188 0.5949408683 S2 -0.0456008000 3 C8_0 C -0.8443078314 0.5922107622 0.6442026553 C3 0.4517458000 2 C11_0 C -0.9877366738 0.5574531436 0.6632041356 C3 0.0995224000 2 N0_0 N -0.7680920874 0.5970212937 0.6247368228 N -0.5066723000 2 C9_0 C -0.8668959553 0.6172588788 0.7113615973 C3 -0.4854364000 2 C1_0 C -1.0719792295 0.5220485304 0.6529258786 C4 -0.1639421000 3 C10_0 C -0.9483548149 0.5962214274 0.7213225100 C3 -0.1193350000 2 C2_0 C -0.7335698393 0.5802657157 0.5632471635 C3 0.4659746000 2 H0_0 H -0.7271974150 0.6084013787 0.6628100095 H 0.3325750000 0 C0_0 C -0.8113717542 0.6613644014 0.7608982816 C2 0.5043514000 1 H1_0 H -1.1032070314 0.5452839543 0.7001882299 H 0.0677642000 0 H2_0 H -1.0827485880 0.3738986603 0.6361089539 H 0.0677642000 0 H3_0 H -1.0968910132 0.6193153889 0.6151739398 H 0.0677642000 0 H8_0 H -0.9766756042 0.6080333729 0.7700669342 H 0.1201610000 0 C3_0 C -0.6507035136 0.5708531043 0.5580394418 C3 -0.3694294000 2 C7_0 C -0.7758433653 0.5719456130 0.5024997846 C3 -0.1393062000 2 N2_0 N -0.7621042736 0.7002568548 0.7989998491 N -0.4826460000 1 N1_0 N -0.6007531504 0.5770379035 0.6155139156 N 0.6580224000 2 C4_0 C -0.6149270811 0.5552391171 0.4947682572 C3 -0.0094750000 2 C6_0 C -0.7393491669 0.5553359194 0.4409796084 C3 -0.1201610000 2 H7_0 H -0.8385932268 0.5833361775 0.5036800148 H 0.1201610000 0 O0_0 O -0.6299069177 0.6046060938 0.6732683507 O1 -0.3770620000 2 O1_0 O -0.5294404872 0.5570707778 0.6079463058 O1 -0.3770620000 2 C5_0 C -0.6582693712 0.5466870508 0.4366516631 C3 -0.1201610000 2 H4_0 H -0.5521735685 0.5515954784 0.4926525066 H 0.1201610000 0 H6_0 H -0.7733382327 0.5509669567 0.3949866642 H 0.1201610000 0 H5_0 H -0.6299098899 0.5344921466 0.3880162500 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_902 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 6.2305397590 _cell_length_b 20.0226649046 _cell_length_c 4.8110772219 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.7189742206 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6517024728 0.3828935312 0.1677574775 S2 -0.0456008000 3 C8_0 C -0.8745207735 0.3614860032 0.3391203312 C3 0.4517458000 2 C11_0 C -0.6363963534 0.4621870693 0.3150049847 C3 0.0995224000 2 N0_0 N -0.9888954853 0.3029605346 0.3141491796 N -0.5066723000 2 C9_0 C -0.9313366620 0.4141927998 0.5110304750 C3 -0.4854364000 2 C1_0 C -0.4656267972 0.5100190971 0.2454196378 C4 -0.1639421000 3 C10_0 C -0.7944980118 0.4710183209 0.4930928541 C3 -0.1193350000 2 C2_0 C -0.9679600553 0.2478014028 0.1508915096 C3 0.4659746000 2 H0_0 H -1.1229754527 0.2993307979 0.4272477771 H 0.3325750000 0 C0_0 C -1.1028937719 0.4093853995 0.6829720437 C2 0.5043514000 1 H1_0 H -0.4791475369 0.5557601694 0.3681997088 H 0.0677642000 0 H2_0 H -0.4781580479 0.5231674952 0.0227307445 H 0.0677642000 0 H3_0 H -0.3041552397 0.4887587811 0.2915716708 H 0.0677642000 0 H8_0 H -0.8119746393 0.5167023980 0.6117252771 H 0.1201610000 0 C3_0 C -1.1190233779 0.1936895424 0.1564558883 C3 -0.3694294000 2 C7_0 C -0.8006864848 0.2400944746 -0.0285086837 C3 -0.1393062000 2 N2_0 N -1.2451113807 0.4037409629 0.8261844233 N -0.4826460000 1 N1_0 N -1.2938936689 0.1936908326 0.3312928836 N 0.6580224000 2 C4_0 C -1.1003130672 0.1370691858 -0.0128673055 C3 -0.0094750000 2 C6_0 C -0.7845839271 0.1837967967 -0.1920063978 C3 -0.1201610000 2 H7_0 H -0.6798950029 0.2789157234 -0.0403317155 H 0.1201610000 0 O0_0 O -1.3251333482 0.2443003637 0.4814109081 O1 -0.3770620000 2 O1_0 O -1.4134454475 0.1435350526 0.3340575071 O1 -0.3770620000 2 C5_0 C -0.9355886956 0.1317869870 -0.1861419298 C3 -0.1201610000 2 H4_0 H -1.2212131352 0.0981880429 -0.0044703691 H 0.1201610000 0 H6_0 H -0.6530160082 0.1805037602 -0.3274872411 H 0.1201610000 0 H5_0 H -0.9236819007 0.0877850542 -0.3166341040 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_903 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 38.5375106458 _cell_length_b 3.8784478067 _cell_length_c 15.7908792590 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.7582611439 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6610258561 0.4907592729 -0.2957939857 S2 -0.0456008000 3 C8_0 C -0.6477210738 0.4110120144 -0.4018355399 C3 0.4517458000 2 C11_0 C -0.7008749866 0.6587642299 -0.3173775935 C3 0.0995224000 2 N0_0 N -0.6171239448 0.2580133484 -0.4347481735 N -0.5066723000 2 C9_0 C -0.6733621920 0.5218251627 -0.4525557506 C3 -0.4854364000 2 C1_0 C -0.7268180303 0.7722159597 -0.2458718580 C4 -0.1639421000 3 C10_0 C -0.7033935812 0.6604424950 -0.4031291294 C3 -0.1193350000 2 C2_0 C -0.5897581925 0.1249036189 -0.3961719867 C3 0.4659746000 2 H0_0 H -0.6136674285 0.2177794329 -0.5000831190 H 0.3325750000 0 C0_0 C -0.6698808501 0.4914346931 -0.5419068112 C2 0.5043514000 1 H1_0 H -0.7154910330 0.9641144837 -0.2057179136 H 0.0677642000 0 H2_0 H -0.7357692099 0.5550687643 -0.2042549510 H 0.0677642000 0 H3_0 H -0.7498322304 0.8830004354 -0.2708608848 H 0.0677642000 0 H8_0 H -0.7261272837 0.7556921102 -0.4310799726 H 0.1201610000 0 C3_0 C -0.5614742904 -0.0449088385 -0.4463770121 C3 -0.3694294000 2 C7_0 C -0.5876400774 0.1429480057 -0.3075922923 C3 -0.1393062000 2 N2_0 N -0.6670827651 0.4649154755 -0.6162426618 N -0.4826460000 1 N1_0 N -0.5614175941 -0.1049916814 -0.5362091080 N 0.6580224000 2 C4_0 C -0.5327178221 -0.1722033341 -0.4084892993 C3 -0.0094750000 2 C6_0 C -0.5592070627 0.0133058221 -0.2713877476 C3 -0.1201610000 2 H7_0 H -0.6083581226 0.2633273648 -0.2655943941 H 0.1201610000 0 O0_0 O -0.5854108490 0.0239833429 -0.5752083905 O1 -0.3770620000 2 O1_0 O -0.5378631549 -0.2860330654 -0.5741517786 O1 -0.3770620000 2 C5_0 C -0.5312676225 -0.1416752971 -0.3218561197 C3 -0.1201610000 2 H4_0 H -0.5118922355 -0.2984890944 -0.4488903919 H 0.1201610000 0 H6_0 H -0.5588918933 0.0319637647 -0.2026136885 H 0.1201610000 0 H5_0 H -0.5088320154 -0.2415981398 -0.2934192493 H 0.1201610000 0 H8_1 H -0.7680538248 0.2586269123 -0.3605354497 H 0.1201610000 0 C10_1 C -0.7914848549 0.3579881117 -0.3845463579 C3 -0.1193350000 2 C9_1 C -0.8214998070 0.4694633434 -0.3306110528 C3 -0.4854364000 2 C11_1 C -0.7948455230 0.3922149448 -0.4694792799 C3 0.0995224000 2 C0_1 C -0.8247712437 0.4619315999 -0.2410076121 C2 0.5043514000 1 C8_1 C -0.8480934660 0.5922974532 -0.3768925885 C3 0.4517458000 2 S0_1 S -0.8355180945 0.5599706539 -0.4848406599 S2 -0.0456008000 3 C1_1 C -0.7689542997 0.3088700792 -0.5437748794 C4 -0.1639421000 3 N2_1 N -0.8279925167 0.4576673580 -0.1663761661 N -0.4826460000 1 N0_1 N -0.8791185555 0.7155061450 -0.3378982117 N -0.5066723000 2 H1_1 H -0.7802895356 0.1362043379 -0.5885664446 H 0.0677642000 0 H2_1 H -0.7601251470 0.5418175014 -0.5794899486 H 0.0677642000 0 H3_1 H -0.7459148850 0.1856983687 -0.5217836742 H 0.0677642000 0 C2_1 C -0.9074733462 0.8624043723 -0.3692719707 C3 0.4659746000 2 H0_1 H -0.8824095272 0.7094358236 -0.2717275698 H 0.3325750000 0 C3_1 C -0.9362057497 0.9835908175 -0.3113723235 C3 -0.3694294000 2 C7_1 C -0.9102984245 0.9044720045 -0.4571064942 C3 -0.1393062000 2 N1_1 N -0.9365776320 0.9630846488 -0.2204015896 N 0.6580224000 2 C4_1 C -0.9656586043 1.1321945802 -0.3420554189 C3 -0.0094750000 2 C6_1 C -0.9395765710 1.0516911714 -0.4858983092 C3 -0.1201610000 2 H7_1 H -0.8894158659 0.8187811537 -0.5042337763 H 0.1201610000 0 O0_1 O -0.9616875898 1.0888334444 -0.1738765719 O1 -0.3770620000 2 O1_1 O -0.9114290293 0.8173602736 -0.1888321302 O1 -0.3770620000 2 C5_1 C -0.9676151407 1.1655361207 -0.4284119380 C3 -0.1201610000 2 H4_1 H -0.9867846424 1.2209654929 -0.2960988057 H 0.1201610000 0 H6_1 H -0.9405591588 1.0786396089 -0.5542991608 H 0.1201610000 0 H5_1 H -0.9906769138 1.2811698386 -0.4508039888 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_904 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.6189918767 _cell_length_b 3.9787940321 _cell_length_c 24.7832777692 _cell_angle_alpha 90.0000000000 _cell_angle_beta 54.0753329067 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.8581213110 0.5160303799 0.9156932248 S2 -0.0456008000 3 C8_0 C -1.7700597510 0.3596785105 0.9347393225 C3 0.4517458000 2 C11_0 C -1.7536752466 0.5089600382 0.8305788833 C3 0.0995224000 2 N0_0 N -1.8171898465 0.2803644615 1.0004533086 N -0.5066723000 2 C9_0 C -1.6614597047 0.3109069852 0.8764472313 C3 -0.4854364000 2 C1_0 C -1.7786034613 0.6068835386 0.7823737577 C4 -0.1639421000 3 C10_0 C -1.6538901906 0.3990660738 0.8178182232 C3 -0.1193350000 2 C2_0 C -1.7783949966 0.3479669638 1.0380671680 C3 0.4659746000 2 H0_0 H -1.8959232200 0.1688197146 1.0285992470 H 0.3325750000 0 C0_0 C -1.5712509675 0.1635083473 0.8738960345 C2 0.5043514000 1 H1_0 H -1.8025517216 0.8728696581 0.7875502034 H 0.0677642000 0 H2_0 H -1.8492841174 0.4594619273 0.7903949454 H 0.0677642000 0 H3_0 H -1.7035069227 0.5635930526 0.7313862683 H 0.0677642000 0 H8_0 H -1.5769614946 0.3710688342 0.7675642777 H 0.1201610000 0 C3_0 C -1.8400578796 0.2361060456 1.1057489587 C3 -0.3694294000 2 C7_0 C -1.6788447335 0.5335780581 1.0130683094 C3 -0.1393062000 2 N2_0 N -1.4957420531 0.0368038026 0.8705607618 N -0.4826460000 1 N1_0 N -1.9424064062 0.0452581512 1.1369176909 N 0.6580224000 2 C4_0 C -1.8011803999 0.3051849307 1.1447565350 C3 -0.0094750000 2 C6_0 C -1.6424508836 0.6000308709 1.0524710690 C3 -0.1201610000 2 H7_0 H -1.6310971742 0.6306050132 0.9624511712 H 0.1201610000 0 O0_0 O -1.9891066004 -0.0609862793 1.1946058562 O1 -0.3770620000 2 O1_0 O -1.9835953729 -0.0152640726 1.1046709704 O1 -0.3770620000 2 C5_0 C -1.7025198533 0.4835971610 1.1184017489 C3 -0.1201610000 2 H4_0 H -1.8519745541 0.2162063039 1.1959513945 H 0.1201610000 0 H6_0 H -1.5663549631 0.7496520577 1.0320729496 H 0.1201610000 0 H5_0 H -1.6713202517 0.5353544799 1.1480259983 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_905 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.1650431836 _cell_length_b 3.8234760625 _cell_length_c 15.2847068607 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.3431828470 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3370218968 0.4423139213 -0.1131273053 S2 -0.0456008000 3 C8_0 C -0.3475192622 0.5513900890 -0.2146775516 C3 0.4517458000 2 C11_0 C -0.2965189677 0.5773343958 -0.1453087266 C3 0.0995224000 2 N0_0 N -0.3773503264 0.4852948398 -0.2405172151 N -0.5066723000 2 C9_0 C -0.3202218542 0.6886565825 -0.2713479681 C3 -0.4854364000 2 C1_0 C -0.2727578238 0.5655152476 -0.0817153953 C4 -0.1639421000 3 C10_0 C -0.2914087971 0.6994325224 -0.2306834770 C3 -0.1193350000 2 C2_0 C -0.4074325999 0.4186832944 -0.1890568706 C3 0.4659746000 2 H0_0 H -0.3777689943 0.4530622009 -0.3074740661 H 0.3325750000 0 C0_0 C -0.3215667651 0.8117365624 -0.3575363976 C2 0.5043514000 1 H1_0 H -0.2828210705 0.7024238927 -0.0199073267 H 0.0677642000 0 H2_0 H -0.2495680290 0.6917811051 -0.1114627288 H 0.0677642000 0 H3_0 H -0.2672789228 0.2963897081 -0.0637523640 H 0.0677642000 0 H8_0 H -0.2679370782 0.8038025969 -0.2635015664 H 0.1201610000 0 C3_0 C -0.4339516626 0.2738686553 -0.2272795853 C3 -0.3694294000 2 C7_0 C -0.4138227017 0.4901808344 -0.0971068543 C3 -0.1393062000 2 N2_0 N -0.3225993239 0.9210437031 -0.4286301903 N -0.4826460000 1 N1_0 N -0.4307840847 0.1919086815 -0.3200578671 N 0.6580224000 2 C4_0 C -0.4645190277 0.2026675168 -0.1742617546 C3 -0.0094750000 2 C6_0 C -0.4442007980 0.4208332016 -0.0462618881 C3 -0.1201610000 2 H7_0 H -0.3949945204 0.6133705784 -0.0653710391 H 0.1201610000 0 O0_0 O -0.4051985268 0.2880241500 -0.3722816141 O1 -0.3770620000 2 O1_0 O -0.4533665429 0.0284417760 -0.3472641608 O1 -0.3770620000 2 C5_0 C -0.4698046153 0.2751073901 -0.0845806496 C3 -0.1201610000 2 H4_0 H -0.4839054524 0.0890167788 -0.2053141567 H 0.1201610000 0 H6_0 H -0.4479268821 0.4839317418 0.0241717545 H 0.1201610000 0 H5_0 H -0.4937928958 0.2219072365 -0.0449183265 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_906 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3726492534 _cell_length_b 10.6452250951 _cell_length_c 15.7604245889 _cell_angle_alpha 82.8370699473 _cell_angle_beta 99.1166866984 _cell_angle_gamma 81.1339808617 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5669802950 0.2187863338 0.0851768579 S2 -0.0456008000 3 C8_0 C 0.4036983781 0.3517098795 0.0347566319 C3 0.4517458000 2 C11_0 C 0.5924951294 0.1637182585 -0.0120400650 C3 0.0995224000 2 N0_0 N 0.3155623683 0.4445545203 0.0745293243 N -0.5066723000 2 C9_0 C 0.3706232183 0.3523627068 -0.0555896711 C3 -0.4854364000 2 C1_0 C 0.7296741081 0.0455673316 -0.0130538943 C4 -0.1639421000 3 C10_0 C 0.4786143560 0.2443656257 -0.0806396328 C3 -0.1193350000 2 C2_0 C 0.3373172332 0.4636213012 0.1597144060 C3 0.4659746000 2 H0_0 H 0.2186319915 0.5179383100 0.0349271816 H 0.3325750000 0 C0_0 C 0.2473634158 0.4508641506 -0.1142845198 C2 0.5043514000 1 H1_0 H 0.7486361851 -0.0249166103 0.0460937256 H 0.0677642000 0 H2_0 H 0.8665997590 0.0702394923 -0.0200215412 H 0.0677642000 0 H3_0 H 0.6819544195 -0.0007642708 -0.0688359639 H 0.0677642000 0 H8_0 H 0.4711987986 0.2278089230 -0.1477085541 H 0.1201610000 0 C3_0 C 0.2381555288 0.5775415369 0.1828880707 C3 -0.3694294000 2 C7_0 C 0.4561838981 0.3763728452 0.2282987683 C3 -0.1393062000 2 N2_0 N 0.1458305185 0.5333502957 -0.1633592257 N -0.4826460000 1 N1_0 N 0.1154282815 0.6752077750 0.1199840640 N 0.6580224000 2 C4_0 C 0.2593022689 0.5985495367 0.2699408942 C3 -0.0094750000 2 C6_0 C 0.4763272851 0.3998217205 0.3133742661 C3 -0.1201610000 2 H7_0 H 0.5353892646 0.2879099518 0.2157498697 H 0.1201610000 0 O0_0 O 0.0409873849 0.7752889296 0.1438965052 O1 -0.3770620000 2 O1_0 O 0.0837455653 0.6592288590 0.0409836538 O1 -0.3770620000 2 C5_0 C 0.3774550746 0.5114024909 0.3350808843 C3 -0.1201610000 2 H4_0 H 0.1784856855 0.6849078641 0.2844269791 H 0.1201610000 0 H6_0 H 0.5704568924 0.3302199814 0.3641138018 H 0.1201610000 0 H5_0 H 0.3939350839 0.5301326349 0.4019933382 H 0.1201610000 0 H3_1 H 0.9739174699 0.2452972067 0.1531953564 H 0.0677642000 0 C1_1 C 1.0803352462 0.1579321453 0.1646434336 C4 -0.1639421000 3 C11_1 C 1.1296360316 0.1006724922 0.2583051657 C3 0.0995224000 2 H1_1 H 1.2026135691 0.1843994697 0.1396005444 H 0.0677642000 0 H2_1 H 1.0277051282 0.0874245928 0.1266411847 H 0.0677642000 0 S0_1 S 1.1352910061 0.1991857598 0.3382484550 S2 -0.0456008000 3 C10_1 C 1.1766629487 -0.0261670762 0.2946156657 C3 -0.1193350000 2 C8_1 C 1.2046130681 0.0709586997 0.4217542616 C3 0.4517458000 2 C9_1 C 1.2193907094 -0.0453731751 0.3875716140 C3 -0.4854364000 2 H8_1 H 1.1772806028 -0.1041371395 0.2560162694 H 0.1201610000 0 N0_1 N 1.2334478659 0.0766871788 0.5092820976 N -0.5066723000 2 C0_1 C 1.2615966265 -0.1667030874 0.4403665164 C2 0.5043514000 1 C2_1 C 1.2268132611 0.1798044128 0.5537138188 C3 0.4659746000 2 H0_1 H 1.2564047816 -0.0094143318 0.5514846099 H 0.3325750000 0 N2_1 N 1.2936578931 -0.2675171954 0.4844929708 N -0.4826460000 1 C3_1 C 1.2345348815 0.1610585267 0.6459216136 C3 -0.3694294000 2 C7_1 C 1.2131593939 0.3077846476 0.5129926446 C3 -0.1393062000 2 N1_1 N 1.2699774567 0.0358413644 0.6976050534 N 0.6580224000 2 C4_1 C 1.2087173959 0.2669658013 0.6906145029 C3 -0.0094750000 2 C6_1 C 1.1961023162 0.4103772349 0.5589011391 C3 -0.1201610000 2 H7_1 H 1.2211440116 0.3267091584 0.4444239359 H 0.1201610000 0 O0_1 O 1.2828820767 0.0274916942 0.7778656902 O1 -0.3770620000 2 O1_1 O 1.2891786442 -0.0634821573 0.6606340859 O1 -0.3770620000 2 C5_1 C 1.1871072343 0.3911796808 0.6478658508 C3 -0.1201610000 2 H4_1 H 1.2042941750 0.2470882588 0.7595523441 H 0.1201610000 0 H6_1 H 1.1901243907 0.5073238481 0.5252732245 H 0.1201610000 0 H5_1 H 1.1669412553 0.4721094337 0.6834415793 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_907 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 13.7154094442 _cell_length_b 9.0500165560 _cell_length_c 19.2871772161 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.2503915829 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1222262647 0.0946076700 0.0296152766 S2 -0.0456008000 3 C8_0 C -0.1449500187 -0.0906489247 0.0434704176 C3 0.4517458000 2 C11_0 C -0.1506065506 0.1445955719 0.1124736415 C3 0.0995224000 2 N0_0 N -0.1311920675 -0.2062874089 -0.0006523522 N -0.5066723000 2 C9_0 C -0.1747526773 -0.1108575691 0.1104589849 C3 -0.4854364000 2 C1_0 C -0.1447571431 0.3016831633 0.1353706093 C4 -0.1639421000 3 C10_0 C -0.1771831101 0.0236353881 0.1489489282 C3 -0.1193350000 2 C2_0 C -0.1066877448 -0.2103689624 -0.0679473828 C3 0.4659746000 2 H0_0 H -0.1364443787 -0.3118308016 0.0194830038 H 0.3325750000 0 C0_0 C -0.1983472021 -0.2492929978 0.1375760112 C2 0.5043514000 1 H1_0 H -0.1704723085 0.3109316692 0.1873494626 H 0.0677642000 0 H2_0 H -0.1899517504 0.3749473747 0.1004302707 H 0.0677642000 0 H3_0 H -0.0695631423 0.3444442126 0.1368825540 H 0.0677642000 0 H8_0 H -0.1994029163 0.0299973217 0.2017054013 H 0.1201610000 0 C3_0 C -0.0872372543 -0.3486658125 -0.1004292423 C3 -0.3694294000 2 C7_0 C -0.1012598480 -0.0822570522 -0.1091508521 C3 -0.1393062000 2 N2_0 N -0.2175107559 -0.3633798617 0.1615754493 N -0.4826460000 1 N1_0 N -0.0954320636 -0.4883393560 -0.0661434309 N 0.6580224000 2 C4_0 C -0.0615234398 -0.3531642306 -0.1692242011 C3 -0.0094750000 2 C6_0 C -0.0772253002 -0.0896816867 -0.1771138712 C3 -0.1201610000 2 H7_0 H -0.1204158380 0.0247202021 -0.0887441512 H 0.1201610000 0 O0_0 O -0.0809363441 -0.6047028232 -0.0979340166 O1 -0.3770620000 2 O1_0 O -0.1182905149 -0.4905117441 -0.0038631589 O1 -0.3770620000 2 C5_0 C -0.0559282162 -0.2253165006 -0.2077118376 C3 -0.1201610000 2 H4_0 H -0.0477553019 -0.4610946030 -0.1909824527 H 0.1201610000 0 H6_0 H -0.0768963043 0.0125262358 -0.2068973643 H 0.1201610000 0 H5_0 H -0.0371327873 -0.2306740175 -0.2613114364 H 0.1201610000 0 H5_1 H 0.0090585339 0.2449863043 0.2526266470 H 0.1201610000 0 C5_1 C 0.0383124188 0.2496043193 0.3070153745 C3 -0.1201610000 2 C4_1 C 0.0495545492 0.1218664183 0.3460488147 C3 -0.0094750000 2 C6_1 C 0.0663706375 0.3850832737 0.3383965620 C3 -0.1201610000 2 C3_1 C 0.0867231099 0.1262067534 0.4163867588 C3 -0.3694294000 2 H4_1 H 0.0303370948 0.0142453434 0.3238385143 H 0.1201610000 0 C7_1 C 0.1016892515 0.3924827014 0.4077316822 C3 -0.1393062000 2 H6_1 H 0.0621047612 0.4868870228 0.3082311819 H 0.1201610000 0 N1_1 N 0.0989031236 -0.0132959401 0.4514819910 N 0.6580224000 2 C2_1 C 0.1114812729 0.2646511088 0.4499273523 C3 0.4659746000 2 H7_1 H 0.1250740919 0.4991120164 0.4292420348 H 0.1201610000 0 O0_1 O 0.1307291149 -0.0151971844 0.5154246477 O1 -0.3770620000 2 O1_1 O 0.0788918107 -0.1298113100 0.4188892550 O1 -0.3770620000 2 N0_1 N 0.1431829245 0.2699672773 0.5192669123 N -0.5066723000 2 C8_1 C 0.1577117235 0.3868959539 0.5644677308 C3 0.4517458000 2 H0_1 H 0.1513483364 0.1649420728 0.5403442172 H 0.3325750000 0 S0_1 S 0.1279875210 0.5702902247 0.5482238172 S2 -0.0456008000 3 C9_1 C 0.1931379616 0.3688991613 0.6345096907 C3 -0.4854364000 2 C11_1 C 0.1604167113 0.6222043176 0.6341229279 C3 0.0995224000 2 C0_1 C 0.2222598142 0.2311740111 0.6633194822 C2 0.5043514000 1 C10_1 C 0.1935212501 0.5033142174 0.6733385967 C3 -0.1193350000 2 C1_1 C 0.1520988615 0.7791173601 0.6561856975 C4 -0.1639421000 3 N2_1 N 0.2460920466 0.1166489130 0.6876426953 N -0.4826460000 1 H8_1 H 0.2172200917 0.5117967106 0.7286673125 H 0.1201610000 0 H1_1 H 0.1627388607 0.7848480963 0.7131429983 H 0.0677642000 0 H2_1 H 0.0803932810 0.8261122511 0.6381830027 H 0.0677642000 0 H3_1 H 0.2075908758 0.8499185647 0.6355131497 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_908 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 6_1' _symmetry_Int_Tables_number 169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 -x,-y,z+1/2 5 y,-x+y,z+5/6 6 x-y,x,z+1/6 _cell_length_a 8.3091143178 _cell_length_b 8.3091143178 _cell_length_c 29.8489011270 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6112056497 0.0485758438 -0.0042675358 S2 -0.0456008000 3 C8_0 C -0.5666884722 -0.1295062509 0.0076643256 C3 0.4517458000 2 C11_0 C -0.6501354578 -0.0099872426 -0.0606578299 C3 0.0995224000 2 N0_0 N -0.4971979301 -0.1514437082 0.0477869270 N -0.5066723000 2 C9_0 C -0.5834340129 -0.2306741659 -0.0311100755 C3 -0.4854364000 2 C1_0 C -0.7071314806 0.0922327031 -0.0918773635 C4 -0.1639421000 3 C10_0 C -0.6281091422 -0.1593182136 -0.0697700868 C3 -0.1193350000 2 C2_0 C -0.5443271972 -0.1288075286 0.0903896278 C3 0.4659746000 2 H0_0 H -0.3847172127 -0.1720625079 0.0468987284 H 0.3325750000 0 C0_0 C -0.5657254667 -0.3908163477 -0.0306515127 C2 0.5043514000 1 H1_0 H -0.6999222430 0.0520719405 -0.1264729420 H 0.0677642000 0 H2_0 H -0.6161599210 0.2428457359 -0.0883676114 H 0.0677642000 0 H3_0 H -0.8502887894 0.0612359382 -0.0854374036 H 0.0677642000 0 H8_0 H -0.6448888272 -0.2182374963 -0.1031336841 H 0.1201610000 0 C3_0 C -0.4348915431 -0.1210831382 0.1282477770 C3 -0.3694294000 2 C7_0 C -0.7046333727 -0.1159429509 0.0990577870 C3 -0.1393062000 2 N2_0 N -0.5562370297 -0.5267201915 -0.0296468741 N -0.4826460000 1 N1_0 N -0.2686295270 -0.1317328986 0.1239662358 N 0.6580224000 2 C4_0 C -0.4878418188 -0.1025647171 0.1718712006 C3 -0.0094750000 2 C6_0 C -0.7544632700 -0.0977865464 0.1421043055 C3 -0.1201610000 2 H7_0 H -0.7928337374 -0.1252535625 0.0710658882 H 0.1201610000 0 O0_0 O -0.2214174161 -0.1611382595 0.0858339319 O1 -0.3770620000 2 O1_0 O -0.1725043484 -0.1106529387 0.1579796641 O1 -0.3770620000 2 C5_0 C -0.6453584042 -0.0900982848 0.1789874995 C3 -0.1201610000 2 H4_0 H -0.4012916383 -0.0999199651 0.1994815163 H 0.1201610000 0 H6_0 H -0.8818178994 -0.0926907715 0.1472597251 H 0.1201610000 0 H5_0 H -0.6863564076 -0.0774519767 0.2128699023 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_909 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 46.9872741403 _cell_length_b 25.1161157375 _cell_length_c 3.9697031310 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0376829345 -0.0327886134 0.2098170350 S2 -0.0456008000 3 C8_0 C -0.0582410766 0.0178678361 0.0432638129 C3 0.4517458000 2 C11_0 C -0.0653455643 -0.0785213120 0.1973791868 C3 0.0995224000 2 N0_0 N -0.0450392299 0.0655726077 -0.0326321465 N -0.5066723000 2 C9_0 C -0.0860574621 0.0000402739 -0.0119391100 C3 -0.4854364000 2 C1_0 C -0.0613184064 -0.1350151265 0.3019304414 C4 -0.1639421000 3 C10_0 C -0.0896104404 -0.0548138022 0.0791415232 C3 -0.1193350000 2 C2_0 C -0.0546652383 0.1166760743 0.0137489217 C3 0.4659746000 2 H0_0 H -0.0247701855 0.0649368250 -0.1328007001 H 0.3325750000 0 C0_0 C -0.1076790220 0.0304462006 -0.1659787635 C2 0.5043514000 1 H1_0 H -0.0435095128 -0.1537789459 0.1672450426 H 0.0677642000 0 H2_0 H -0.0808592459 -0.1573467192 0.2477422905 H 0.0677642000 0 H3_0 H -0.0564771458 -0.1383055714 0.5716135442 H 0.0677642000 0 H8_0 H -0.1095371065 -0.0764327325 0.0505047823 H 0.1201610000 0 C3_0 C -0.0386178344 0.1612231954 -0.1064930462 C3 -0.3694294000 2 C7_0 C -0.0802283966 0.1278778282 0.1858486785 C3 -0.1393062000 2 N2_0 N -0.1256255256 0.0553105324 -0.2972523698 N -0.4826460000 1 N1_0 N -0.0122994945 0.1551177673 -0.2855888159 N 0.6580224000 2 C4_0 C -0.0482840874 0.2136331235 -0.0571763664 C3 -0.0094750000 2 C6_0 C -0.0894044968 0.1797123779 0.2300501382 C3 -0.1201610000 2 H7_0 H -0.0926599991 0.0953454045 0.2903882322 H 0.1201610000 0 O0_0 O -0.0001372675 0.1950498294 -0.4006296380 O1 -0.3770620000 2 O1_0 O -0.0019842099 0.1086669634 -0.3255176533 O1 -0.3770620000 2 C5_0 C -0.0736300213 0.2231518921 0.1082982924 C3 -0.1201610000 2 H4_0 H -0.0350483987 0.2459023546 -0.1506306397 H 0.1201610000 0 H6_0 H -0.1091587138 0.1867688362 0.3665012116 H 0.1201610000 0 H5_0 H -0.0812824550 0.2635723924 0.1479562722 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_910 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 7.7290622539 _cell_length_b 8.1978778191 _cell_length_c 18.8687859837 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5288449194 0.6576322537 0.3270014981 S2 -0.0456008000 3 C8_0 C 0.4892495064 0.8604270824 0.3453343711 C3 0.4517458000 2 C11_0 C 0.6332055006 0.7025265580 0.2477335712 C3 0.0995224000 2 N0_0 N 0.4048012922 0.9233162706 0.4031900257 N -0.5066723000 2 C9_0 C 0.5587619728 0.9598248744 0.2917915248 C3 -0.4854364000 2 C1_0 C 0.7084704421 0.5705930763 0.2030967378 C4 -0.1639421000 3 C10_0 C 0.6385104090 0.8674782363 0.2365622487 C3 -0.1193350000 2 C2_0 C 0.3178506020 0.8502819458 0.4579786938 C3 0.4659746000 2 H0_0 H 0.3967435677 1.0494694709 0.4063819564 H 0.3325750000 0 C0_0 C 0.5547083269 1.1313543205 0.2953817625 C2 0.5043514000 1 H1_0 H 0.6117551954 0.4793960917 0.1872457780 H 0.0677642000 0 H2_0 H 0.8096137816 0.5044040626 0.2321710121 H 0.0677642000 0 H3_0 H 0.7653324052 0.6250064286 0.1554149935 H 0.0677642000 0 H8_0 H 0.7006618149 0.9224561409 0.1906663001 H 0.1201610000 0 C3_0 C 0.2389700086 0.9484554398 0.5121019734 C3 -0.3694294000 2 C7_0 C 0.3000954303 0.6793744310 0.4648687707 C3 -0.1393062000 2 N2_0 N 0.5529558152 1.2736852895 0.3007798372 N -0.4826460000 1 N1_0 N 0.2407364988 1.1230293438 0.5105955942 N 0.6580224000 2 C4_0 C 0.1516080346 0.8753624867 0.5693182299 C3 -0.0094750000 2 C6_0 C 0.2120334354 0.6102181263 0.5211082097 C3 -0.1201610000 2 H7_0 H 0.3539881415 0.5986078355 0.4248885252 H 0.1201610000 0 O0_0 O 0.1702707962 1.2001213677 0.5599536558 O1 -0.3770620000 2 O1_0 O 0.3121750054 1.1968900376 0.4593036476 O1 -0.3770620000 2 C5_0 C 0.1377801786 0.7080774816 0.5741473175 C3 -0.1201610000 2 H4_0 H 0.0930666118 0.9551584283 0.6086306595 H 0.1201610000 0 H6_0 H 0.2008655676 0.4777384518 0.5236764664 H 0.1201610000 0 H5_0 H 0.0683723067 0.6534966666 0.6183006026 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_911 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 68.2673569132 _cell_length_b 4.5548063293 _cell_length_c 15.1702144924 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.2871142436 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2070407266 1.0910672609 0.3076816441 S2 -0.0456008000 3 C8_0 C 0.2002120750 1.2784689198 0.3984654303 C3 0.4517458000 2 C11_0 C 0.2271269018 0.9263690248 0.3684894589 C3 0.0995224000 2 N0_0 N 0.1845972949 1.4657330613 0.4017481499 N -0.5066723000 2 C9_0 C 0.2133102832 1.2114362445 0.4738466334 C3 -0.4854364000 2 C1_0 C 0.2401889231 0.7228193716 0.3244051689 C4 -0.1639421000 3 C10_0 C 0.2284640054 1.0128785580 0.4553783187 C3 -0.1193350000 2 C2_0 C 0.1713883440 1.5855142145 0.3370238128 C3 0.4659746000 2 H0_0 H 0.1825609993 1.5513021756 0.4635504423 H 0.3325750000 0 C0_0 C 0.2119087976 1.3367368028 0.5576979970 C2 0.5043514000 1 H1_0 H 0.2554755477 0.8028319564 0.3307194603 H 0.0677642000 0 H2_0 H 0.2350571515 0.6964488309 0.2538831260 H 0.0677642000 0 H3_0 H 0.2402422586 0.5031045008 0.3544850084 H 0.0677642000 0 H8_0 H 0.2399124042 0.9403136517 0.5060658438 H 0.1201610000 0 C3_0 C 0.1572580326 1.7979222122 0.3601960469 C3 -0.3694294000 2 C7_0 C 0.1710536478 1.5154905507 0.2462832909 C3 -0.1393062000 2 N2_0 N 0.2109687789 1.4449648371 0.6271794104 N -0.4826460000 1 N1_0 N 0.1567984523 1.9033882489 0.4491410509 N 0.6580224000 2 C4_0 C 0.1436327709 1.9233208165 0.2946502873 C3 -0.0094750000 2 C6_0 C 0.1576824088 1.6447267658 0.1827260789 C3 -0.1201610000 2 H7_0 H 0.1817117742 1.3622214990 0.2243058065 H 0.1201610000 0 O0_0 O 0.1449881363 2.1013092385 0.4640919162 O1 -0.3770620000 2 O1_0 O 0.1685926579 1.7958178518 0.5113468691 O1 -0.3770620000 2 C5_0 C 0.1437367299 1.8478163850 0.2065504489 C3 -0.1201610000 2 H4_0 H 0.1332548727 2.0841231815 0.3149538701 H 0.1201610000 0 H6_0 H 0.1582019555 1.5876179052 0.1132878762 H 0.1201610000 0 H5_0 H 0.1333650316 1.9492764175 0.1559643592 H 0.1201610000 0 H4_1 H 0.1190237706 1.4159391903 0.4173964199 H 0.1201610000 0 C4_1 C 0.1087818419 1.5769244598 0.4386966006 C3 -0.0094750000 2 C3_1 C 0.0951192940 1.7060652402 0.3740790378 C3 -0.3694294000 2 C5_1 C 0.1089159296 1.6496572876 0.5271199986 C3 -0.1201610000 2 N1_1 N 0.0954748536 1.6051987123 0.2845914227 N 0.6580224000 2 C2_1 C 0.0811610208 1.9190648105 0.3985436166 C3 0.4659746000 2 C6_1 C 0.0951895411 1.8540348506 0.5521645349 C3 -0.1201610000 2 H5_1 H 0.1193260976 1.5453788325 0.5769619786 H 0.1201610000 0 O0_1 O 0.0837807408 1.7183337300 0.2230149545 O1 -0.3770620000 2 O1_1 O 0.1071207860 1.4061350221 0.2685821738 O1 -0.3770620000 2 N0_1 N 0.0679497818 2.0435825408 0.3346458594 N -0.5066723000 2 C7_1 C 0.0817726209 1.9866685150 0.4895214997 C3 -0.1393062000 2 H6_1 H 0.0948650181 1.9096221336 0.6218191715 H 0.1201610000 0 C8_1 C 0.0527751790 2.2380908053 0.3387982585 C3 0.4517458000 2 H0_1 H 0.0700013564 1.9634649491 0.2722340034 H 0.3325750000 0 H7_1 H 0.0713691426 2.1421173078 0.5124021425 H 0.1201610000 0 S0_1 S 0.0452517367 2.4042120087 0.4318858546 S2 -0.0456008000 3 C9_1 C 0.0408402244 2.3323079711 0.2626774585 C3 -0.4854364000 2 C11_1 C 0.0263212036 2.5957905940 0.3707761684 C3 0.0995224000 2 C0_1 C 0.0425055716 2.2217002937 0.1771988479 C2 0.5043514000 1 C10_1 C 0.0261176892 2.5368323597 0.2822240670 C3 -0.1193350000 2 C1_1 C 0.0124858693 2.7834129492 0.4159548060 C4 -0.1639421000 3 N2_1 N 0.0433615509 2.1221627422 0.1065056089 N -0.4826460000 1 H8_1 H 0.0158430950 2.6354157664 0.2309097449 H 0.1201610000 0 H1_1 H 0.0065612596 2.9595190718 0.3712178276 H 0.0677642000 0 H2_1 H -0.0000996007 2.6553773163 0.4348757069 H 0.0677642000 0 H3_1 H 0.0198597804 2.8846354276 0.4763175918 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_912 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7760367065 _cell_length_b 8.3227793852 _cell_length_c 20.4728936051 _cell_angle_alpha 85.0536879409 _cell_angle_beta 87.6477412272 _cell_angle_gamma 113.6357438474 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5780855146 0.7066848894 0.7111138021 S2 -0.0456008000 3 C8_0 C 0.4164437338 0.5045282594 0.6930292932 C3 0.4517458000 2 C11_0 C 0.6355509192 0.7917053949 0.6287492526 C3 0.0995224000 2 N0_0 N 0.3028339758 0.3637754405 0.7368327057 N -0.5066723000 2 C9_0 C 0.4122182763 0.5040874841 0.6245270545 C3 -0.4854364000 2 C1_0 C 0.7736650551 0.9765181170 0.6090189299 C4 -0.1639421000 3 C10_0 C 0.5366515278 0.6681320651 0.5891679551 C3 -0.1193350000 2 C2_0 C 0.2880164093 0.3355401753 0.8040716209 C3 0.4659746000 2 H0_0 H 0.2070009228 0.2558191713 0.7171574888 H 0.3325750000 0 C0_0 C 0.3001547139 0.3584508120 0.5929481681 C2 0.5043514000 1 H1_0 H 0.8993699945 1.0116253944 0.6363685274 H 0.0677642000 0 H2_0 H 0.7104814845 1.0707869671 0.6174465830 H 0.0677642000 0 H3_0 H 0.8188852028 0.9914163727 0.5565891623 H 0.0677642000 0 H8_0 H 0.5542960620 0.6924043556 0.5357354556 H 0.1201610000 0 C3_0 C 0.1486501501 0.1744841031 0.8379722929 C3 -0.3694294000 2 C7_0 C 0.4055393761 0.4589601389 0.8436831851 C3 -0.1393062000 2 N2_0 N 0.2114829158 0.2404983435 0.5642719276 N -0.4826460000 1 N1_0 N 0.0170643407 0.0392622743 0.8043270540 N 0.6580224000 2 C4_0 C 0.1336005403 0.1430594171 0.9069607322 C3 -0.0094750000 2 C6_0 C 0.3865046391 0.4257070115 0.9115733342 C3 -0.1201610000 2 H7_0 H 0.5156820292 0.5820123126 0.8209158424 H 0.1201610000 0 O0_0 O 0.0231032185 0.0615457115 0.7419753094 O1 -0.3770620000 2 O1_0 O -0.1014063947 -0.0968288008 0.8364101333 O1 -0.3770620000 2 C5_0 C 0.2505619809 0.2672008350 0.9439884624 C3 -0.1201610000 2 H4_0 H 0.0276197233 0.0175937061 0.9296864182 H 0.1201610000 0 H6_0 H 0.4804125071 0.5257656348 0.9397418206 H 0.1201610000 0 H5_0 H 0.2352220742 0.2425623026 0.9974659291 H 0.1201610000 0 O0_1 O 0.2753641053 0.8810866046 0.7656788481 O1 -0.3770620000 2 N1_1 N 0.2800162618 0.9071800358 0.7034549073 N 0.6580224000 2 O1_1 O 0.3978606289 1.0452637803 0.6721258485 O1 -0.3770620000 2 C3_1 C 0.1478373612 0.7749147346 0.6689360401 C3 -0.3694294000 2 C2_1 C 0.0076898655 0.6127980183 0.7018248662 C3 0.4659746000 2 C4_1 C 0.1605687231 0.8116425338 0.6001478833 C3 -0.0094750000 2 N0_1 N -0.0078841285 0.5814010827 0.7689584871 N -0.5066723000 2 C7_1 C -0.1110248226 0.4923713440 0.6615296923 C3 -0.1393062000 2 C5_1 C 0.0403283720 0.6918003290 0.5625304506 C3 -0.1201610000 2 H4_1 H 0.2653534845 0.9387016405 0.5781443641 H 0.1201610000 0 C8_1 C -0.1233162743 0.4395904744 0.8119796190 C3 0.4517458000 2 H0_1 H 0.0890583241 0.6872529543 0.7893890209 H 0.3325750000 0 C6_1 C -0.0950853904 0.5314221246 0.5939044096 C3 -0.1201610000 2 H7_1 H -0.2207156586 0.3681588809 0.6836562280 H 0.1201610000 0 H5_1 H 0.0461507832 0.7231110431 0.5095559274 H 0.1201610000 0 S0_1 S -0.2840311431 0.2381355932 0.7930172823 S2 -0.0456008000 3 C9_1 C -0.1191011058 0.4378978112 0.8805203554 C3 -0.4854364000 2 H6_1 H -0.1920127116 0.4361352572 0.5648601612 H 0.1201610000 0 C11_1 C -0.3389513364 0.1498664607 0.8751934261 C3 0.0995224000 2 C0_1 C -0.0062486658 0.5847708465 0.9112973352 C2 0.5043514000 1 C10_1 C -0.2406695877 0.2720837051 0.9153814432 C3 -0.1193350000 2 C1_1 C -0.4755268005 -0.0360769060 0.8939472182 C4 -0.1639421000 3 N2_1 N 0.0848320508 0.7078134835 0.9370859850 N -0.4826460000 1 H8_1 H -0.2477364209 0.2457165892 0.9686648443 H 0.1201610000 0 H1_1 H -0.4468994647 -0.1272118049 0.8640212857 H 0.0677642000 0 H2_1 H -0.4645745536 -0.0746403413 0.9457540683 H 0.0677642000 0 H3_1 H -0.6217934840 -0.0542273064 0.8885986353 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_913 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.0455194882 _cell_length_b 3.9075885288 _cell_length_c 14.9844682233 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.9237091115 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3168716730 0.1901471236 -0.8377358602 S2 -0.0456008000 3 C8_0 C -0.2968113104 0.3159539837 -0.9384420465 C3 0.4517458000 2 C11_0 C -0.3963075710 0.3409927727 -0.8723617437 C3 0.0995224000 2 N0_0 N -0.2391152002 0.2635493146 -0.9642584674 N -0.5066723000 2 C9_0 C -0.3501846420 0.4775788341 -0.9960877422 C3 -0.4854364000 2 C1_0 C -0.4434671937 0.3000437500 -0.8122331051 C4 -0.1639421000 3 C10_0 C -0.4061134323 0.4888860447 -0.9571171067 C3 -0.1193350000 2 C2_0 C -0.1818718975 0.1121760993 -0.9205565846 C3 0.4659746000 2 H0_0 H -0.2373052401 0.3387382731 -1.0301097268 H 0.3325750000 0 C0_0 C -0.3473041554 0.6119953608 -1.0821895345 C2 0.5043514000 1 H1_0 H -0.4249298692 0.4198528459 -0.7451232889 H 0.0677642000 0 H2_0 H -0.4524515085 0.0289698290 -0.8000987243 H 0.0677642000 0 H3_0 H -0.4901412909 0.4196615412 -0.8446369110 H 0.0677642000 0 H8_0 H -0.4515276310 0.6111530508 -0.9909561439 H 0.1201610000 0 C3_0 C -0.1302289922 0.0674831312 -0.9679543261 C3 -0.3694294000 2 C7_0 C -0.1699907928 -0.0042083956 -0.8290405612 C3 -0.1393062000 2 N2_0 N -0.3437483584 0.7249583434 -1.1533742662 N -0.4826460000 1 N1_0 N -0.1339858411 0.1930652161 -1.0589548133 N 0.6580224000 2 C4_0 C -0.0719008186 -0.0959344208 -0.9250753114 C3 -0.0094750000 2 C6_0 C -0.1119628562 -0.1626647806 -0.7879945064 C3 -0.1201610000 2 H7_0 H -0.2059470601 0.0359964921 -0.7880580204 H 0.1201610000 0 O0_0 O -0.1848640576 0.3491154816 -1.1006546024 O1 -0.3770620000 2 O1_0 O -0.0866774763 0.1508747635 -1.0952473448 O1 -0.3770620000 2 C5_0 C -0.0626050097 -0.2124093717 -0.8361367855 C3 -0.1201610000 2 H4_0 H -0.0341366385 -0.1269580061 -0.9633702714 H 0.1201610000 0 H6_0 H -0.1049880900 -0.2480063005 -0.7172405947 H 0.1201610000 0 H5_0 H -0.0172148227 -0.3395862177 -0.8041547239 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_914 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0240416607 _cell_length_b 11.7848445513 _cell_length_c 13.9815410999 _cell_angle_alpha 68.5172739803 _cell_angle_beta 91.8297758781 _cell_angle_gamma 101.9843397221 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7868047661 0.2895165832 0.4793045345 S2 -0.0456008000 3 C8_0 C 0.6405588420 0.2973431946 0.3846339517 C3 0.4517458000 2 C11_0 C 0.7923181502 0.1354910671 0.5013435673 C3 0.0995224000 2 N0_0 N 0.5805677185 0.4008549281 0.3259571301 N -0.5066723000 2 C9_0 C 0.5959435944 0.1818332955 0.3723517066 C3 -0.4854364000 2 C1_0 C 0.9081966623 0.0709912911 0.5776688446 C4 -0.1639421000 3 C10_0 C 0.6840209026 0.0916756863 0.4392745660 C3 -0.1193350000 2 C2_0 C 0.5967718305 0.5152527473 0.3335707106 C3 0.4659746000 2 H0_0 H 0.5036416227 0.3931080396 0.2669169338 H 0.3325750000 0 C0_0 C 0.4816249537 0.1569267077 0.3003759904 C2 0.5043514000 1 H1_0 H 0.8856923445 0.0741398936 0.6535810500 H 0.0677642000 0 H2_0 H 1.0425856820 0.1145081437 0.5526289550 H 0.0677642000 0 H3_0 H 0.8857903012 -0.0268646446 0.5852045585 H 0.0677642000 0 H8_0 H 0.6657566939 -0.0031097272 0.4409725150 H 0.1201610000 0 C3_0 C 0.5241667558 0.6106105266 0.2591620543 C3 -0.3694294000 2 C7_0 C 0.6819373287 0.5464230755 0.4136005586 C3 -0.1393062000 2 N2_0 N 0.3881668826 0.1339663022 0.2406934243 N -0.4826460000 1 N1_0 N 0.4321462165 0.5927235088 0.1745374683 N 0.6580224000 2 C4_0 C 0.5394052935 0.7281878520 0.2664986903 C3 -0.0094750000 2 C6_0 C 0.6954641448 0.6627155508 0.4193869915 C3 -0.1201610000 2 H7_0 H 0.7341090558 0.4771753638 0.4747959847 H 0.1201610000 0 O0_0 O 0.3738877264 0.6807818444 0.1128196345 O1 -0.3770620000 2 O1_0 O 0.4117963400 0.4888314882 0.1634206129 O1 -0.3770620000 2 C5_0 C 0.6249427678 0.7551111541 0.3453168582 C3 -0.1201610000 2 H4_0 H 0.4797762371 0.7960265748 0.2088145147 H 0.1201610000 0 H6_0 H 0.7575672564 0.6806879213 0.4844645861 H 0.1201610000 0 H5_0 H 0.6343136294 0.8461828843 0.3505399537 H 0.1201610000 0 O1_1 O 0.8564053489 0.2077439098 0.7396810245 O1 -0.3770620000 2 N1_1 N 0.9181460635 0.3049602064 0.7558252254 N 0.6580224000 2 O0_1 O 0.8881829068 0.4096770575 0.6984328856 O1 -0.3770620000 2 C3_1 C 1.0255618992 0.2979871611 0.8408863767 C3 -0.3694294000 2 C2_1 C 1.0876056097 0.4025570220 0.8710526568 C3 0.4659746000 2 C4_1 C 1.0674162892 0.1817430203 0.8951113134 C3 -0.0094750000 2 N0_1 N 1.0430196818 0.5144521898 0.8184691652 N -0.5066723000 2 C7_1 C 1.1919907610 0.3823180407 0.9567192015 C3 -0.1393062000 2 C5_1 C 1.1693409018 0.1656850222 0.9785033442 C3 -0.1201610000 2 H4_1 H 1.0167526945 0.1059685712 0.8685433716 H 0.1201610000 0 C8_1 C 1.0839302108 0.6269499080 0.8307791656 C3 0.4517458000 2 H0_1 H 0.9672066299 0.5101526361 0.7578833698 H 0.3325750000 0 C6_1 C 1.2313942168 0.2671316565 1.0090031142 C3 -0.1201610000 2 H7_1 H 1.2419447790 0.4571732850 0.9843507881 H 0.1201610000 0 H5_1 H 1.2015732970 0.0756069253 1.0203679215 H 0.1201610000 0 S0_1 S 1.2272094803 0.6652630176 0.9143636673 S2 -0.0456008000 3 C9_1 C 1.0160917869 0.7303496538 0.7720994738 C3 -0.4854364000 2 H6_1 H 1.3099348112 0.2545974157 1.0756645080 H 0.1201610000 0 C11_1 C 1.2017438839 0.8187163102 0.8705580311 C3 0.0995224000 2 C0_1 C 0.9002325300 0.7270472607 0.6951059655 C2 0.5043514000 1 C10_1 C 1.0847641426 0.8382162246 0.7960675346 C3 -0.1193350000 2 C1_1 C 1.3048012321 0.9100096703 0.9116170137 C4 -0.1639421000 3 N2_1 N 0.8058910519 0.7239225854 0.6299884192 N -0.4826460000 1 H8_1 H 1.0470054973 0.9270381098 0.7585323912 H 0.1201610000 0 H1_1 H 1.4417782569 0.9235645789 0.8936972862 H 0.0677642000 0 H2_1 H 1.2864645719 0.8794714012 0.9955156795 H 0.0677642000 0 H3_1 H 1.2679387412 1.0003752434 0.8755868352 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_915 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9381366314 _cell_length_b 7.2645600903 _cell_length_c 83.1111759683 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.1761585520 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4964623676 0.6414025152 -0.7045470429 S2 -0.0456008000 3 C8_0 C -0.6456413107 0.8562190747 -0.6994802978 C3 0.4517458000 2 C11_0 C -0.6374488890 0.6652403849 -0.7246230339 C3 0.0995224000 2 N0_0 N -0.6120649989 0.9407788422 -0.6847241152 N -0.5066723000 2 C9_0 C -0.8085663861 0.9408417109 -0.7129997090 C3 -0.4854364000 2 C1_0 C -0.5725938072 0.5192825163 -0.7366763069 C4 -0.1639421000 3 C10_0 C -0.7993070576 0.8300794701 -0.7271433237 C3 -0.1193350000 2 C2_0 C -0.4593617122 0.8863530368 -0.6702807147 C3 0.4659746000 2 H0_0 H -0.7117200925 1.0725664118 -0.6839427579 H 0.3325750000 0 C0_0 C -0.9655318260 1.1145342568 -0.7124189085 C2 0.5043514000 1 H1_0 H -0.6520140427 0.5686740789 -0.7487949025 H 0.0677642000 0 H2_0 H -0.7099726726 0.3915204209 -0.7341925766 H 0.0677642000 0 H3_0 H -0.3017025954 0.4836348729 -0.7364853954 H 0.0677642000 0 H8_0 H -0.9109760931 0.8727196511 -0.7388031222 H 0.1201610000 0 C3_0 C -0.4550229324 1.0078130653 -0.6566406616 C3 -0.3694294000 2 C7_0 C -0.3017386889 0.7128942352 -0.6678683463 C3 -0.1393062000 2 N2_0 N -1.1003385830 1.2580377730 -0.7118600473 N -0.4826460000 1 N1_0 N -0.6172994870 1.1847537043 -0.6571112625 N 0.6580224000 2 C4_0 C -0.2956195124 0.9547810894 -0.6418277153 C3 -0.0094750000 2 C6_0 C -0.1451730563 0.6636267020 -0.6531730970 C3 -0.1201610000 2 H7_0 H -0.3018321975 0.6136292581 -0.6776525825 H 0.1201610000 0 O0_0 O -0.7654224928 1.2406057563 -0.6701665720 O1 -0.3770620000 2 O1_0 O -0.6142620808 1.2802169097 -0.6446258051 O1 -0.3770620000 2 C5_0 C -0.1395866053 0.7853885520 -0.6400395404 C3 -0.1201610000 2 H4_0 H -0.2980663260 1.0499383929 -0.6317748086 H 0.1201610000 0 H6_0 H -0.0237053707 0.5290970865 -0.6519661059 H 0.1201610000 0 H5_0 H -0.0166299930 0.7480920042 -0.6284588630 H 0.1201610000 0 H5_1 H -0.5783439534 0.5714000161 -0.6197852260 H 0.1201610000 0 C5_1 C -0.4533372527 0.5336468860 -0.6082613646 C3 -0.1201610000 2 C4_1 C -0.2986790715 0.3637987660 -0.6065588659 C3 -0.0094750000 2 C6_1 C -0.4440240812 0.6552680423 -0.5951126262 C3 -0.1201610000 2 C3_1 C -0.1366601319 0.3102803845 -0.5918172163 C3 -0.3694294000 2 H4_1 H -0.2994559771 0.2686681353 -0.6166246347 H 0.1201610000 0 C7_1 C -0.2845657132 0.6055724248 -0.5804896200 C3 -0.1393062000 2 H6_1 H -0.5648804649 0.7900107613 -0.5962501895 H 0.1201610000 0 N1_1 N 0.0239772702 0.1329308144 -0.5914321941 N 0.6580224000 2 C2_1 C -0.1278109662 0.4317776520 -0.5781734322 C3 0.4659746000 2 H7_1 H -0.2818758998 0.7046353527 -0.5706825921 H 0.1201610000 0 O0_1 O 0.1719115399 0.0759862608 -0.5784153453 O1 -0.3770620000 2 O1_1 O 0.0198506392 0.0382206678 -0.6039552077 O1 -0.3770620000 2 N0_1 N 0.0278799535 0.3770258248 -0.5638325240 N -0.5066723000 2 C8_1 C 0.0691148620 0.4620442374 -0.5491175418 C3 0.4517458000 2 H0_1 H 0.1244661573 0.2446163009 -0.5646609488 H 0.3325750000 0 S0_1 S -0.0714871210 0.6783877029 -0.5439746560 S2 -0.0456008000 3 C9_1 C 0.2349434250 0.3766823762 -0.5357127258 C3 -0.4854364000 2 C11_1 C 0.0776537279 0.6546774609 -0.5239975286 C3 0.0995224000 2 C0_1 C 0.3932498709 0.2035414558 -0.5364970395 C2 0.5043514000 1 C10_1 C 0.2339129417 0.4880391302 -0.5215726434 C3 -0.1193350000 2 C1_1 C 0.0309263084 0.8047616083 -0.5120912107 C4 -0.1639421000 3 N2_1 N 0.5316245353 0.0612417305 -0.5372662932 N -0.4826460000 1 H8_1 H 0.3471258231 0.4436910014 -0.5099943586 H 0.1201610000 0 H1_1 H -0.2389027775 0.8380110183 -0.5110110219 H 0.0677642000 0 H2_1 H 0.1392270126 0.7626941485 -0.5001992900 H 0.0677642000 0 H3_1 H 0.1565251656 0.9320220871 -0.5156939065 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_916 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7617598782 _cell_length_b 8.3274896407 _cell_length_c 21.7157613926 _cell_angle_alpha 91.6296266445 _cell_angle_beta 87.9189025429 _cell_angle_gamma 62.0596605709 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8340708313 0.9370670741 0.4070743265 S2 -0.0456008000 3 C8_0 C 0.6581635184 1.1199563388 0.4515123320 C3 0.4517458000 2 C11_0 C 0.7614988282 1.0475444248 0.3387027657 C3 0.0995224000 2 N0_0 N 0.6212457032 1.1305080459 0.5140151984 N -0.5066723000 2 C9_0 C 0.5479007247 1.2624100723 0.4135961424 C3 -0.4854364000 2 C1_0 C 0.8632684379 0.9533743980 0.2786698234 C4 -0.1639421000 3 C10_0 C 0.6092872584 1.2187978050 0.3498666285 C3 -0.1193350000 2 C2_0 C 0.7117303300 1.0115053575 0.5587477341 C3 0.4659746000 2 H0_0 H 0.5085633183 1.2516223066 0.5328639860 H 0.3325750000 0 C0_0 C 0.3888024243 1.4264782596 0.4368350052 C2 0.5043514000 1 H1_0 H 0.7754664650 1.0285023302 0.2407296575 H 0.0677642000 0 H2_0 H 0.8827295510 0.8138470551 0.2746555555 H 0.0677642000 0 H3_0 H 1.0084230668 0.9454977392 0.2726773310 H 0.0677642000 0 H8_0 H 0.5389730764 1.3111027703 0.3135997089 H 0.1201610000 0 C3_0 C 0.6412273157 1.0584151535 0.6222346325 C3 -0.3694294000 2 C7_0 C 0.8757362668 0.8394368752 0.5458582062 C3 -0.1393062000 2 N2_0 N 0.2554104011 1.5611699281 0.4569261869 N -0.4826460000 1 N1_0 N 0.4808228709 1.2305221367 0.6422757562 N 0.6580224000 2 C4_0 C 0.7277056382 0.9331572146 0.6680781604 C3 -0.0094750000 2 C6_0 C 0.9606691606 0.7197883768 0.5917743817 C3 -0.1201610000 2 H7_0 H 0.9422538860 0.7966352509 0.4993860979 H 0.1201610000 0 O0_0 O 0.3916859944 1.3458795577 0.6027188902 O1 -0.3770620000 2 O1_0 O 0.4307544127 1.2649038964 0.6985445183 O1 -0.3770620000 2 C5_0 C 0.8854383019 0.7649094243 0.6532694640 C3 -0.1201610000 2 H4_0 H 0.6636664783 0.9708504414 0.7149826396 H 0.1201610000 0 H6_0 H 1.0876828125 0.5891219561 0.5796200985 H 0.1201610000 0 H5_0 H 0.9503589519 0.6682271322 0.6888850453 H 0.1201610000 0 H4_1 H 1.3630100005 0.5146772714 0.2334747971 H 0.1201610000 0 C4_1 C 1.3337248761 0.5656194002 0.1874276186 C3 -0.0094750000 2 C3_1 C 1.3191377844 0.4525397894 0.1407345651 C3 -0.3694294000 2 C5_1 C 1.3128990817 0.7350192201 0.1748248518 C3 -0.1201610000 2 N1_1 N 1.3475907795 0.2779267489 0.1581321222 N 0.6580224000 2 C2_1 C 1.2801638019 0.5116974975 0.0788962973 C3 0.4659746000 2 C6_1 C 1.2755532411 0.7943719788 0.1144798546 C3 -0.1201610000 2 H5_1 H 1.3301255213 0.8188027911 0.2109662384 H 0.1201610000 0 O0_1 O 1.3195405442 0.1765607873 0.1195802293 O1 -0.3770620000 2 O1_1 O 1.3984754750 0.2279640256 0.2112693977 O1 -0.3770620000 2 N0_1 N 1.2672382918 0.4005436349 0.0337116981 N -0.5066723000 2 C7_1 C 1.2593349540 0.6861857392 0.0679899330 C3 -0.1393062000 2 H6_1 H 1.2619310282 0.9263942230 0.1034049861 H 0.1201610000 0 C8_1 C 1.2389554231 0.4209897549 -0.0280514594 C3 0.4517458000 2 H0_1 H 1.2874234277 0.2782901648 0.0506669542 H 0.3325750000 0 H7_1 H 1.2331575678 0.7398635760 0.0222856214 H 0.1201610000 0 S0_1 S 1.1975032100 0.6097788716 -0.0687885646 S2 -0.0456008000 3 C9_1 C 1.2380918510 0.2851279689 -0.0677503426 C3 -0.4854364000 2 C11_1 C 1.1820068317 0.5094876335 -0.1381894044 C3 0.0995224000 2 C0_1 C 1.2636578828 0.1170304223 -0.0469216677 C2 0.5043514000 1 C10_1 C 1.2069309526 0.3377124740 -0.1301159224 C3 -0.1193350000 2 C1_1 C 1.1499313370 0.6111836836 -0.1957441065 C4 -0.1639421000 3 N2_1 N 1.2830018885 -0.0208973423 -0.0284339868 N -0.4826460000 1 H8_1 H 1.2063503735 0.2483341283 -0.1675407989 H 0.1201610000 0 H1_1 H 1.1733547607 0.5190728467 -0.2359359069 H 0.0677642000 0 H2_1 H 1.0020757967 0.7272233562 -0.1954784230 H 0.0677642000 0 H3_1 H 1.2537575175 0.6655959205 -0.2018477209 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_917 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2914650706 _cell_length_b 12.2461597381 _cell_length_c 13.1676576601 _cell_angle_alpha 64.8736856328 _cell_angle_beta 96.7292252836 _cell_angle_gamma 95.1480883053 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2276660936 0.8319451116 0.5275808036 S2 -0.0456008000 3 C8_0 C 0.4178613227 0.8522227759 0.5871653824 C3 0.4517458000 2 C11_0 C 0.3042766156 0.7709369571 0.4466868661 C3 0.0995224000 2 N0_0 N 0.4556512539 0.9001170849 0.6643266046 N -0.5066723000 2 C9_0 C 0.5371614346 0.8130678917 0.5441445720 C3 -0.4854364000 2 C1_0 C 0.1900529671 0.7346180307 0.3690307564 C4 -0.1639421000 3 C10_0 C 0.4700487818 0.7665023237 0.4648139551 C3 -0.1193350000 2 C2_0 C 0.3621174218 0.9437581924 0.7162953863 C3 0.4659746000 2 H0_0 H 0.5781218182 0.9074677305 0.6890005325 H 0.3325750000 0 C0_0 C 0.7036961469 0.8263687264 0.5750130206 C2 0.5043514000 1 H1_0 H 0.2550574861 0.6871260535 0.3331672132 H 0.0677642000 0 H2_0 H 0.1356863898 0.8137926478 0.2995416276 H 0.0677642000 0 H3_0 H 0.0899627146 0.6741877290 0.4126753228 H 0.0677642000 0 H8_0 H 0.5442471828 0.7296741267 0.4250210092 H 0.1201610000 0 C3_0 C 0.4375858567 0.9924991500 0.7930967015 C3 -0.3694294000 2 C7_0 C 0.1906917176 0.9442573445 0.6985766037 C3 -0.1393062000 2 N2_0 N 0.8400629144 0.8425805533 0.6023366822 N -0.4826460000 1 N1_0 N 0.6096585027 1.0007671311 0.8161640915 N 0.6580224000 2 C4_0 C 0.3428921743 1.0359590533 0.8488326679 C3 -0.0094750000 2 C6_0 C 0.1002283929 0.9879772407 0.7538428649 C3 -0.1201610000 2 H7_0 H 0.1247751012 0.9088315898 0.6418211327 H 0.1201610000 0 O0_0 O 0.7011546281 0.9616538213 0.7691679088 O1 -0.3770620000 2 O1_0 O 0.6686851723 1.0473449047 0.8812430929 O1 -0.3770620000 2 C5_0 C 0.1756597068 1.0334538564 0.8302143700 C3 -0.1201610000 2 H4_0 H 0.4055683058 1.0690129117 0.9082285287 H 0.1201610000 0 H6_0 H -0.0318333684 0.9840430803 0.7394313149 H 0.1201610000 0 H5_0 H 0.1030108828 1.0635552850 0.8764066659 H 0.1201610000 0 C9_1 C 0.0500075499 0.5378436821 0.6907777823 C3 -0.4854364000 2 C0_1 C -0.1004112554 0.5577393310 0.6252344181 C2 0.5043514000 1 C8_1 C 0.0924398046 0.5717157447 0.7802807481 C3 0.4517458000 2 C10_1 C 0.1803384273 0.4851803603 0.6677781666 C3 -0.1193350000 2 N2_1 N -0.2216382894 0.5730243807 0.5663705167 N -0.4826460000 1 S0_1 S 0.2930850673 0.5412260235 0.8297964763 S2 -0.0456008000 3 N0_1 N -0.0139691820 0.6174571993 0.8230335444 N -0.5066723000 2 C11_1 C 0.3194394227 0.4796730421 0.7364528967 C3 0.0995224000 2 H8_1 H 0.1717568699 0.4546230285 0.6006994590 H 0.1201610000 0 C2_1 C 0.0097371250 0.6645926693 0.9012379604 C3 0.4659746000 2 H0_1 H -0.1349181117 0.6180090328 0.7928629669 H 0.3325750000 0 C1_1 C 0.4776630182 0.4287508494 0.7391484652 C4 -0.1639421000 3 C3_1 C -0.1259291011 0.6985068823 0.9385539786 C3 -0.3694294000 2 C7_1 C 0.1660641286 0.6841132895 0.9484385000 C3 -0.1393062000 2 H1_1 H 0.5067815704 0.4510731270 0.6531436617 H 0.0677642000 0 H2_1 H 0.5777524656 0.4654152498 0.7792632673 H 0.0677642000 0 H3_1 H 0.4728122836 0.3297221666 0.7860618172 H 0.0677642000 0 N1_1 N -0.2911527420 0.6823655689 0.8996531413 N 0.6580224000 2 C4_1 C -0.1016388711 0.7483598053 1.0180648278 C3 -0.0094750000 2 C6_1 C 0.1865135469 0.7329195926 1.0266236884 C3 -0.1201610000 2 H7_1 H 0.2744400427 0.6653590585 0.9204884201 H 0.1201610000 0 O0_1 O -0.4037407314 0.7102580716 0.9382392603 O1 -0.3770620000 2 O1_1 O -0.3202335211 0.6384836806 0.8272983518 O1 -0.3770620000 2 C5_1 C 0.0525450884 0.7649916076 1.0627348086 C3 -0.1201610000 2 H4_1 H -0.2088141470 0.7727896439 1.0426830645 H 0.1201610000 0 H6_1 H 0.3093692554 0.7490385974 1.0584909604 H 0.1201610000 0 H5_1 H 0.0716439359 0.8046193214 1.1233255882 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_918 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.9271418236 _cell_length_b 10.6621353289 _cell_length_c 16.4121525764 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.1011910266 0.7534498184 1.1571800469 S2 -0.0456008000 3 C8_0 C 1.1089981243 0.8386071884 1.0673788583 C3 0.4517458000 2 C11_0 C 1.0974011314 0.8874076169 1.2178331004 C3 0.0995224000 2 N0_0 N 1.1112131746 0.7931536912 0.9891933456 N -0.5066723000 2 C9_0 C 1.1088670595 0.9672683070 1.0851986756 C3 -0.4854364000 2 C1_0 C 1.0848431222 0.8765479227 1.3082003313 C4 -0.1639421000 3 C10_0 C 1.1035742570 0.9928143032 1.1705445696 C3 -0.1193350000 2 C2_0 C 1.1116426558 0.6732507534 0.9589141123 C3 0.4659746000 2 H0_0 H 1.1058040902 0.8589692964 0.9425695323 H 0.3325750000 0 C0_0 C 1.1101604778 1.0594567185 1.0236873241 C2 0.5043514000 1 H1_0 H 1.1869893291 0.8079783618 1.3332393229 H 0.0677642000 0 H2_0 H 0.9382994708 0.8493704845 1.3274094011 H 0.0677642000 0 H3_0 H 1.1208005605 0.9673034114 1.3356734696 H 0.0677642000 0 H8_0 H 1.1083238095 1.0872905623 1.1953997176 H 0.1201610000 0 C3_0 C 1.1021130526 0.6520601342 0.8725756319 C3 -0.3694294000 2 C7_0 C 1.1215407582 0.5657841210 1.0089917920 C3 -0.1393062000 2 N2_0 N 1.1085479719 1.1343707198 0.9714867440 N -0.4826460000 1 N1_0 N 1.1030249709 0.7525351596 0.8145454799 N 0.6580224000 2 C4_0 C 1.0911934461 0.5297149392 0.8409078122 C3 -0.0094750000 2 C6_0 C 1.1129259042 0.4461314108 0.9763982489 C3 -0.1201610000 2 H7_0 H 1.1388929460 0.5761020739 1.0744419120 H 0.1201610000 0 O0_0 O 1.0986537839 0.8652484216 0.8396932646 O1 -0.3770620000 2 O1_0 O 1.1092255398 0.7278684410 0.7403204695 O1 -0.3770620000 2 C5_0 C 1.0937807850 0.4270802959 0.8922457924 C3 -0.1201610000 2 H4_0 H 1.0771493044 0.5185631528 0.7752824823 H 0.1201610000 0 H6_0 H 1.1207158412 0.3650140592 1.0166055113 H 0.1201610000 0 H5_0 H 1.0782395945 0.3326636587 0.8681351413 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_919 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3551170687 _cell_length_b 3.8406301214 _cell_length_c 42.0247349636 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.8579854158 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7629193424 0.0139030763 0.5879430178 S2 -0.0456008000 3 C8_0 C -0.5559162698 0.1620116853 0.5979018018 C3 0.4517458000 2 C11_0 C -0.7002708253 0.1130079735 0.5475539586 C3 0.0995224000 2 N0_0 N -0.4994896369 0.1280741663 0.6276152775 N -0.5066723000 2 C9_0 C -0.4435801378 0.2865331542 0.5706921813 C3 -0.4854364000 2 C1_0 C -0.8287807002 0.0523937610 0.5236994811 C4 -0.1639421000 3 C10_0 C -0.5275028465 0.2532916252 0.5422088841 C3 -0.1193350000 2 C2_0 C -0.6034689636 0.1374880004 0.6574807918 C3 0.4659746000 2 H0_0 H -0.3638344629 0.0653421243 0.6285633823 H 0.3325750000 0 C0_0 C -0.2714074693 0.4425060397 0.5720156639 C2 0.5043514000 1 H1_0 H -0.7672059308 0.1488034803 0.5000169332 H 0.0677642000 0 H2_0 H -0.9599407013 0.1867745671 0.5308365159 H 0.0677642000 0 H3_0 H -0.8607699828 -0.2250133482 0.5215378770 H 0.0677642000 0 H8_0 H -0.4613203447 0.3355456752 0.5186422920 H 0.1201610000 0 C3_0 C -0.5298099408 0.0199797911 0.6853580025 C3 -0.3694294000 2 C7_0 C -0.7850028534 0.2670073709 0.6621926040 C3 -0.1393062000 2 N2_0 N -0.1305633242 0.5809737372 0.5731387038 N -0.4826460000 1 N1_0 N -0.3489220742 -0.1260450278 0.6834271343 N 0.6580224000 2 C4_0 C -0.6348612535 0.0379216085 0.7159660629 C3 -0.0094750000 2 C6_0 C -0.8862575509 0.2833274446 0.6925072057 C3 -0.1201610000 2 H7_0 H -0.8448983338 0.3644071384 0.6416705578 H 0.1201610000 0 O0_0 O -0.2408952151 -0.1097365162 0.6572084252 O1 -0.3770620000 2 O1_0 O -0.3022774242 -0.2699694341 0.7076508866 O1 -0.3770620000 2 C5_0 C -0.8112748956 0.1695039617 0.7196825063 C3 -0.1201610000 2 H4_0 H -0.5731614085 -0.0510346029 0.7365415438 H 0.1201610000 0 H6_0 H -1.0240618273 0.3942220104 0.6950913150 H 0.1201610000 0 H5_0 H -0.8892600729 0.1893892873 0.7436370965 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_920 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 23.4106927627 _cell_length_b 8.4633455922 _cell_length_c 13.2590964746 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.9820612846 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3817023057 0.5381750681 -0.5966389902 S2 -0.0456008000 3 C8_0 C -0.4111190567 0.3474286375 -0.5695165700 C3 0.4517458000 2 C11_0 C -0.4204218861 0.5946689195 -0.4589081233 C3 0.0995224000 2 N0_0 N -0.3918533351 0.2222788634 -0.6415218376 N -0.5066723000 2 C9_0 C -0.4512051935 0.3319378396 -0.4578895114 C3 -0.4854364000 2 C1_0 C -0.4134732530 0.7567136219 -0.4215335856 C4 -0.1639421000 3 C10_0 C -0.4553474008 0.4730906069 -0.3961906594 C3 -0.1193350000 2 C2_0 C -0.3608484853 0.2215209841 -0.7541580476 C3 0.4659746000 2 H0_0 H -0.3947034645 0.1110201184 -0.6081605884 H 0.3325750000 0 C0_0 C -0.4826442062 0.1911102103 -0.4104958871 C2 0.5043514000 1 H1_0 H -0.4348158402 0.7591684989 -0.3309612336 H 0.0677642000 0 H2_0 H -0.4366884893 0.8463287934 -0.4515183625 H 0.0677642000 0 H3_0 H -0.3640402337 0.7899338548 -0.4496586077 H 0.0677642000 0 H8_0 H -0.4820867743 0.4823848412 -0.3073470139 H 0.1201610000 0 C3_0 C -0.3292765611 0.0830144844 -0.8120698563 C3 -0.3694294000 2 C7_0 C -0.3592733281 0.3561100390 -0.8183402559 C3 -0.1393062000 2 N2_0 N -0.5093354801 0.0752225457 -0.3692500732 N -0.4826460000 1 N1_0 N -0.3262483779 -0.0604967304 -0.7566837335 N 0.6580224000 2 C4_0 C -0.2973792279 0.0843319983 -0.9275640217 C3 -0.0094750000 2 C6_0 C -0.3274703846 0.3544957437 -0.9319705436 C3 -0.1201610000 2 H7_0 H -0.3852390891 0.4611433318 -0.7775761754 H 0.1201610000 0 O0_0 O -0.2968348151 -0.1757717481 -0.8123791869 O1 -0.3770620000 2 O1_0 O -0.3527642046 -0.0669665546 -0.6526090252 O1 -0.3770620000 2 C5_0 C -0.2955731240 0.2188473587 -0.9875861800 C3 -0.1201610000 2 H4_0 H -0.2743464731 -0.0239684579 -0.9678407927 H 0.1201610000 0 H6_0 H -0.3280072504 0.4592889693 -0.9793230286 H 0.1201610000 0 H5_0 H -0.2707075659 0.2200176876 -1.0770557851 H 0.1201610000 0 H4_1 H -0.2401901079 0.4056200514 -0.7501175276 H 0.1201610000 0 C4_1 C -0.1923274272 0.4450075992 -0.7727736670 C3 -0.0094750000 2 C3_1 C -0.1456892360 0.3286528948 -0.7942363189 C3 -0.3694294000 2 C5_1 C -0.1773822000 0.6034872548 -0.7823933136 C3 -0.1201610000 2 N1_1 N -0.1659862224 0.1678260948 -0.7813209499 N 0.6580224000 2 C2_1 C -0.0812254297 0.3726251542 -0.8276209166 C3 0.4659746000 2 C6_1 C -0.1144532265 0.6480125153 -0.8152437511 C3 -0.1201610000 2 H5_1 H -0.2136787924 0.6922120242 -0.7673250674 H 0.1201610000 0 O0_1 O -0.1259109421 0.0572589369 -0.8057748610 O1 -0.3770620000 2 O1_1 O -0.2232259548 0.1374349614 -0.7448791461 O1 -0.3770620000 2 N0_1 N -0.0364623877 0.2584999032 -0.8488564994 N -0.5066723000 2 C7_1 C -0.0678113140 0.5362400253 -0.8374912871 C3 -0.1393062000 2 H6_1 H -0.1015838054 0.7725175520 -0.8250996342 H 0.1201610000 0 C8_1 C 0.0270852786 0.2665121636 -0.8835595063 C3 0.4517458000 2 H0_1 H -0.0554390477 0.1466349863 -0.8439764114 H 0.3325750000 0 H7_1 H -0.0199956932 0.5786747005 -0.8651178121 H 0.1201610000 0 S0_1 S 0.0711212980 0.4324715554 -0.8887453121 S2 -0.0456008000 3 C9_1 C 0.0662251962 0.1336046726 -0.9186971279 C3 -0.4854364000 2 C11_1 C 0.1409896175 0.3280325351 -0.9394511822 C3 0.0995224000 2 C0_1 C 0.0439878184 -0.0212952720 -0.9172908406 C2 0.5043514000 1 C10_1 C 0.1306754518 0.1715695388 -0.9515316796 C3 -0.1193350000 2 C1_1 C 0.2012232730 0.4105968185 -0.9627668039 C4 -0.1639421000 3 N2_1 N 0.0258668727 -0.1511113312 -0.9137076220 N -0.4826460000 1 H8_1 H 0.1677836215 0.0840964445 -0.9834970930 H 0.1201610000 0 H1_1 H 0.2036251239 0.5247511757 -1.0037531196 H 0.0677642000 0 H2_1 H 0.2080685932 0.4332951391 -0.8866675911 H 0.0677642000 0 H3_1 H 0.2400898539 0.3377127125 -1.0181635564 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_921 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9062589999 _cell_length_b 14.0705506333 _cell_length_c 7.3255490036 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.1892736922 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5088228789 0.5972251883 -0.2104814576 S2 -0.0456008000 3 C8_0 C -0.6161437932 0.6793933413 -0.1215832727 C3 0.4517458000 2 C11_0 C -0.4097894751 0.6847442911 -0.3116338035 C3 0.0995224000 2 N0_0 N -0.7227038638 0.6615784770 -0.0066019508 N -0.5066723000 2 C9_0 C -0.5747077744 0.7716771571 -0.1680163860 C3 -0.4854364000 2 C1_0 C -0.2910272419 0.6582979799 -0.4187388198 C4 -0.1639421000 3 C10_0 C -0.4577795080 0.7731433108 -0.2761674069 C3 -0.1193350000 2 C2_0 C -0.7871328086 0.5799522086 0.0282275402 C3 0.4659746000 2 H0_0 H -0.7643214189 0.7175982325 0.0739495908 H 0.3325750000 0 C0_0 C -0.6430318669 0.8524817593 -0.1063540833 C2 0.5043514000 1 H1_0 H -0.2314972969 0.6493927308 -0.3259317753 H 0.0677642000 0 H2_0 H -0.2557058362 0.7142540333 -0.5205176099 H 0.0677642000 0 H3_0 H -0.2894984391 0.5906440438 -0.4936378456 H 0.0677642000 0 H8_0 H -0.4124065309 0.8383369926 -0.3288979656 H 0.1201610000 0 C3_0 C -0.8892509259 0.5767897430 0.1785409822 C3 -0.3694294000 2 C7_0 C -0.7589403492 0.4970249951 -0.0814934052 C3 -0.1393062000 2 N2_0 N -0.7019369086 0.9181282512 -0.0509219643 N -0.4826460000 1 N1_0 N -0.9314905685 0.6585370040 0.2914346195 N 0.6580224000 2 C4_0 C -0.9538495992 0.4927054268 0.2199039241 C3 -0.0094750000 2 C6_0 C -0.8254075405 0.4155722914 -0.0405955458 C3 -0.1201610000 2 H7_0 H -0.6876039647 0.4994847446 -0.2060362011 H 0.1201610000 0 O0_0 O -0.8776530946 0.7370398301 0.2569302552 O1 -0.3770620000 2 O1_0 O -1.0206448826 0.6516736405 0.4206174967 O1 -0.3770620000 2 C5_0 C -0.9219927903 0.4117807267 0.1131489819 C3 -0.1201610000 2 H4_0 H -1.0302644980 0.4934673139 0.3360429613 H 0.1201610000 0 H6_0 H -0.8035377259 0.3538937296 -0.1322775311 H 0.1201610000 0 H5_0 H -0.9735007859 0.3472943789 0.1450950245 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_922 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2726181170 _cell_length_b 24.4060342369 _cell_length_c 11.8020188354 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.2971222804 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2761426540 0.1637169038 0.8568440018 S2 -0.0456008000 3 C8_0 C -0.0855253481 0.1348698585 0.8522201050 C3 0.4517458000 2 C11_0 C -0.3338714464 0.1279226400 0.9790047679 C3 0.0995224000 2 N0_0 N 0.0392747227 0.1479533905 0.7779667307 N -0.5066723000 2 C9_0 C -0.0696849435 0.0975929919 0.9417740785 C3 -0.4854364000 2 C1_0 C -0.4984016768 0.1357833629 1.0313013935 C4 -0.1639421000 3 C10_0 C -0.2122646369 0.0943298170 1.0128705104 C3 -0.1193350000 2 C2_0 C 0.0414661225 0.1784508707 0.6803717084 C3 0.4659746000 2 H0_0 H 0.1547438463 0.1363797093 0.7995502281 H 0.3325750000 0 C0_0 C 0.0723768021 0.0668459197 0.9555619386 C2 0.5043514000 1 H1_0 H -0.5095032750 0.1109647528 1.1086220449 H 0.0677642000 0 H2_0 H -0.5933184839 0.1227621252 0.9740692603 H 0.0677642000 0 H3_0 H -0.5211067466 0.1787708614 1.0549013494 H 0.0677642000 0 H8_0 H -0.2230113561 0.0669898789 1.0853560221 H 0.1201610000 0 C3_0 C 0.1918252786 0.1948173250 0.6269036156 C3 -0.3694294000 2 C7_0 C -0.1016356887 0.1947210412 0.6272019446 C3 -0.1393062000 2 N2_0 N 0.1926449554 0.0419478840 0.9641062145 N -0.4826460000 1 N1_0 N 0.3461757481 0.1804412465 0.6711017857 N 0.6580224000 2 C4_0 C 0.1944716367 0.2251320774 0.5258533596 C3 -0.0094750000 2 C6_0 C -0.0961521289 0.2253060780 0.5283802531 C3 -0.1201610000 2 H7_0 H -0.2192593682 0.1820235446 0.6616785027 H 0.1201610000 0 O0_0 O 0.4723057271 0.1957594878 0.6206019856 O1 -0.3770620000 2 O1_0 O 0.3502457299 0.1517034691 0.7604321688 O1 -0.3770620000 2 C5_0 C 0.0520565176 0.2406467811 0.4767737036 C3 -0.1201610000 2 H4_0 H 0.3110326711 0.2349880563 0.4859656950 H 0.1201610000 0 H6_0 H -0.2095399805 0.2368002208 0.4902053685 H 0.1201610000 0 H5_0 H 0.0560479342 0.2635187564 0.3977371986 H 0.1201610000 0 C0_1 C -0.4197057179 0.3142515503 0.8175698252 C2 0.5043514000 1 N2_1 N -0.5352004007 0.2865141413 0.8155116365 N -0.4826460000 1 C9_1 C -0.2777932365 0.3460912610 0.8204156109 C3 -0.4854364000 2 C8_1 C -0.2556102834 0.3894315841 0.8966574106 C3 0.4517458000 2 C10_1 C -0.1357381532 0.3346837738 0.7528562996 C3 -0.1193350000 2 S0_1 S -0.0604985173 0.4142594135 0.8831275958 S2 -0.0456008000 3 N0_1 N -0.3765626466 0.4093022796 0.9674277895 N -0.5066723000 2 C11_1 C -0.0077322870 0.3676809453 0.7770078326 C3 0.0995224000 2 H8_1 H -0.1295107910 0.3023717857 0.6895036790 H 0.1201610000 0 C2_1 C -0.3720715136 0.4380056418 1.0670683797 C3 0.4659746000 2 H0_1 H -0.4945038243 0.3996060003 0.9479554961 H 0.3325750000 0 C1_1 C 0.1589788839 0.3663636791 0.7260698662 C4 -0.1639421000 3 C3_1 C -0.5199971358 0.4536424669 1.1251881854 C3 -0.3694294000 2 C7_1 C -0.2264750309 0.4528311224 1.1187730300 C3 -0.1393062000 2 H1_1 H 0.2488093748 0.3563394620 0.7894239324 H 0.0677642000 0 H2_1 H 0.1656878103 0.3345792342 0.6603438286 H 0.0677642000 0 H3_1 H 0.1935064929 0.4055830170 0.6866489558 H 0.0677642000 0 N1_1 N -0.6758906968 0.4421128014 1.0809924731 N 0.6580224000 2 C4_1 C -0.5180865839 0.4799057749 1.2312656609 C3 -0.0094750000 2 C6_1 C -0.2277846663 0.4792339557 1.2225843940 C3 -0.1201610000 2 H7_1 H -0.1103817708 0.4423204687 1.0787360028 H 0.1201610000 0 O0_1 O -0.8002783705 0.4584180717 1.1331806474 O1 -0.3770620000 2 O1_1 O -0.6851818449 0.4152825946 0.9890939767 O1 -0.3770620000 2 C5_1 C -0.3735576383 0.4924614436 1.2806712448 C3 -0.1201610000 2 H4_1 H -0.6336287750 0.4885768983 1.2739238749 H 0.1201610000 0 H6_1 H -0.1122939237 0.4889520688 1.2599659113 H 0.1201610000 0 H5_1 H -0.3719076411 0.5112777454 1.3643567182 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_923 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3414668149 _cell_length_b 11.7182080795 _cell_length_c 13.4891592459 _cell_angle_alpha 67.7361696965 _cell_angle_beta 93.0807694285 _cell_angle_gamma 100.4898555266 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2680993270 0.1559601509 0.0521128965 S2 -0.0456008000 3 C8_0 C 0.4255575326 0.0727022462 0.0947233790 C3 0.4517458000 2 C11_0 C 0.4002085819 0.2984073714 -0.0012777417 C3 0.0995224000 2 N0_0 N 0.4140184746 -0.0541786895 0.1456623721 N -0.5066723000 2 C9_0 C 0.5764996411 0.1541086275 0.0680504975 C3 -0.4854364000 2 C1_0 C 0.3317384964 0.4149463290 -0.0582665693 C4 -0.1639421000 3 C10_0 C 0.5594287219 0.2820420522 0.0139042334 C3 -0.1193350000 2 C2_0 C 0.2837172544 -0.1501483775 0.1777635166 C3 0.4659746000 2 H0_0 H 0.5231988599 -0.0878239644 0.1620564032 H 0.3325750000 0 C0_0 C 0.7245209240 0.1081727326 0.0900709619 C2 0.5043514000 1 H1_0 H 0.2347218231 0.4254199717 -0.0120042918 H 0.0677642000 0 H2_0 H 0.2788426507 0.4167126301 -0.1350755310 H 0.0677642000 0 H3_0 H 0.4281006374 0.4974765905 -0.0759227296 H 0.0677642000 0 H8_0 H 0.6637112306 0.3578156724 -0.0114279391 H 0.1201610000 0 C3_0 C 0.3106485031 -0.2772569607 0.2261010189 C3 -0.3694294000 2 C7_0 C 0.1197728565 -0.1319317308 0.1654834669 C3 -0.1393062000 2 N2_0 N 0.8429682687 0.0636985422 0.1086563806 N -0.4826460000 1 N1_0 N 0.4698091649 -0.3093777251 0.2455171658 N 0.6580224000 2 C4_0 C 0.1783453241 -0.3774935583 0.2556146850 C3 -0.0094750000 2 C6_0 C -0.0082944930 -0.2319574228 0.1962030040 C3 -0.1201610000 2 H7_0 H 0.0898839683 -0.0382677069 0.1312521614 H 0.1201610000 0 O0_0 O 0.5939619320 -0.2235202690 0.2140782425 O1 -0.3770620000 2 O1_0 O 0.4847922914 -0.4214532212 0.2924335430 O1 -0.3770620000 2 C5_0 C 0.0200255554 -0.3560273887 0.2407989740 C3 -0.1201610000 2 H4_0 H 0.2055222251 -0.4718330330 0.2903201047 H 0.1201610000 0 H6_0 H -0.1326200202 -0.2132663922 0.1861458058 H 0.1201610000 0 H5_0 H -0.0812531291 -0.4346025001 0.2639273792 H 0.1201610000 0 C9_1 C 0.1361209216 0.2455338408 0.2632065330 C3 -0.4854364000 2 C0_1 C 0.0052520767 0.3016104800 0.2076596850 C2 0.5043514000 1 C8_1 C 0.1268278418 0.1172986665 0.3249744985 C3 0.4517458000 2 C10_1 C 0.2968990500 0.3152547754 0.2584628295 C3 -0.1193350000 2 N2_1 N -0.0987698966 0.3522981555 0.1584827595 N -0.4826460000 1 S0_1 S 0.3184103647 0.0874159556 0.3707718310 S2 -0.0456008000 3 N0_1 N -0.0155321057 0.0315614362 0.3472037443 N -0.5066723000 2 C11_1 C 0.4092049803 0.2435705681 0.3130138369 C3 0.0995224000 2 H8_1 H 0.3273624851 0.4161301553 0.2162529425 H 0.1201610000 0 C2_1 C -0.0443893025 -0.0962596926 0.3967470048 C3 0.4659746000 2 H0_1 H -0.1227354866 0.0657558420 0.3220083917 H 0.3325750000 0 C1_1 C 0.5868227265 0.2830598929 0.3251671969 C4 -0.1639421000 3 C3_1 C -0.2083049332 -0.1653237547 0.4148384030 C3 -0.3694294000 2 C7_1 C 0.0822638110 -0.1674027099 0.4320962367 C3 -0.1393062000 2 H1_1 H 0.6594240858 0.2784093426 0.2616824312 H 0.0677642000 0 H2_1 H 0.6305523418 0.2241723953 0.4025225557 H 0.0677642000 0 H3_1 H 0.6092464510 0.3804638851 0.3199416427 H 0.0677642000 0 N1_1 N -0.3490700157 -0.1058632382 0.3861346566 N 0.6580224000 2 C4_1 C -0.2384645581 -0.2967367768 0.4634032196 C3 -0.0094750000 2 C6_1 C 0.0495411495 -0.2965095180 0.4806741393 C3 -0.1201610000 2 H7_1 H 0.2091130809 -0.1216208282 0.4180669039 H 0.1201610000 0 O0_1 O -0.3295916591 0.0122117382 0.3395268019 O1 -0.3770620000 2 O1_1 O -0.4881643640 -0.1710653892 0.4085439741 O1 -0.3770620000 2 C5_1 C -0.1113596047 -0.3625334481 0.4960654648 C3 -0.1201610000 2 H4_1 H -0.3646367892 -0.3443473666 0.4744730317 H 0.1201610000 0 H6_1 H 0.1519450233 -0.3466006267 0.5056241562 H 0.1201610000 0 H5_1 H -0.1361729724 -0.4642312147 0.5330994040 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_924 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 11.7176327225 _cell_length_b 13.7229206870 _cell_length_c 14.7050649489 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5998725423 0.1609237345 0.0503743914 S2 -0.0456008000 3 C8_0 C 0.5360622638 0.1204238817 -0.0487417145 C3 0.4517458000 2 C11_0 C 0.4854530829 0.2356677490 0.0786090683 C3 0.0995224000 2 N0_0 N 0.5821084487 0.0571215927 -0.1106302688 N -0.5066723000 2 C9_0 C 0.4280664935 0.1638165935 -0.0584341086 C3 -0.4854364000 2 C1_0 C 0.4879354440 0.2934208399 0.1643890394 C4 -0.1639421000 3 C10_0 C 0.4017177683 0.2294100475 0.0142291243 C3 -0.1193350000 2 C2_0 C 0.6797858922 0.0017828379 -0.1089977478 C3 0.4659746000 2 H0_0 H 0.5366675961 0.0452347501 -0.1702101665 H 0.3325750000 0 C0_0 C 0.3514467873 0.1417325439 -0.1294508242 C2 0.5043514000 1 H1_0 H 0.4808896258 0.2463210263 0.2247349552 H 0.0677642000 0 H2_0 H 0.4155365385 0.3439830196 0.1659629755 H 0.0677642000 0 H3_0 H 0.5669160966 0.3360058810 0.1713177689 H 0.0677642000 0 H8_0 H 0.3216301538 0.2691894949 0.0180638187 H 0.1201610000 0 C3_0 C 0.7057486082 -0.0618702465 -0.1835582258 C3 -0.3694294000 2 C7_0 C 0.7580918445 0.0024652542 -0.0360204500 C3 -0.1393062000 2 N2_0 N 0.2860615662 0.1226166760 -0.1870523162 N -0.4826460000 1 N1_0 N 0.6375612977 -0.0653750375 -0.2644350974 N 0.6580224000 2 C4_0 C 0.8012434185 -0.1234884351 -0.1808207271 C3 -0.0094750000 2 C6_0 C 0.8529358283 -0.0577004927 -0.0353924009 C3 -0.1201610000 2 H7_0 H 0.7444285669 0.0490826168 0.0227138332 H 0.1201610000 0 O0_0 O 0.6683479188 -0.1176063262 -0.3293833654 O1 -0.3770620000 2 O1_0 O 0.5471064255 -0.0148152201 -0.2688537599 O1 -0.3770620000 2 C5_0 C 0.8746573395 -0.1222973182 -0.1072937588 C3 -0.1201610000 2 H4_0 H 0.8150099142 -0.1716524017 -0.2385051623 H 0.1201610000 0 H6_0 H 0.9102419067 -0.0544859070 0.0229610709 H 0.1201610000 0 H5_0 H 0.9498109373 -0.1688421062 -0.1061667095 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_925 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1519344315 _cell_length_b 12.1947969045 _cell_length_c 14.3759452464 _cell_angle_alpha 66.9919692464 _cell_angle_beta 94.4685138989 _cell_angle_gamma 69.7997686811 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0144654953 0.9933608408 0.1622540512 S2 -0.0456008000 3 C8_0 C 0.2252383773 0.9685219075 0.1377172895 C3 0.4517458000 2 C11_0 C -0.0108002231 1.1354600333 0.1722731279 C3 0.0995224000 2 N0_0 N 0.3383877052 0.8644791047 0.1256163614 N -0.5066723000 2 C9_0 C 0.2725152230 1.0693825202 0.1365348911 C3 -0.4854364000 2 C1_0 C -0.1758114883 1.2097835044 0.1960944590 C4 -0.1639421000 3 C10_0 C 0.1365016115 1.1629676172 0.1562459812 C3 -0.1193350000 2 C2_0 C 0.3130582920 0.7642656949 0.1150684933 C3 0.4659746000 2 H0_0 H 0.4686337253 0.8568746184 0.1241756549 H 0.3325750000 0 C0_0 C 0.4388404814 1.0743477422 0.1215626733 C2 0.5043514000 1 H1_0 H -0.1707693242 1.3006012774 0.1912689481 H 0.0677642000 0 H2_0 H -0.1853154565 1.1533546450 0.2751426198 H 0.0677642000 0 H3_0 H -0.2988042596 1.2334829941 0.1413958711 H 0.0677642000 0 H8_0 H 0.1485320474 1.2480786548 0.1583687406 H 0.1201610000 0 C3_0 C 0.4597392657 0.6637711767 0.1071365561 C3 -0.3694294000 2 C7_0 C 0.1455610428 0.7536339139 0.1101217174 C3 -0.1393062000 2 N2_0 N 0.5781463378 1.0780987618 0.1108122314 N -0.4826460000 1 N1_0 N 0.6368110228 0.6616828648 0.1103213596 N 0.6580224000 2 C4_0 C 0.4340818051 0.5621295695 0.0935677073 C3 -0.0094750000 2 C6_0 C 0.1230346483 0.6534285698 0.0959886414 C3 -0.1201610000 2 H7_0 H 0.0290931972 0.8266678343 0.1154388007 H 0.1201610000 0 O0_0 O 0.6702472984 0.7488366527 0.1243395066 O1 -0.3770620000 2 O1_0 O 0.7563261654 0.5734137444 0.0991650670 O1 -0.3770620000 2 C5_0 C 0.2676614241 0.5566127964 0.0872186458 C3 -0.1201610000 2 H4_0 H 0.5498708621 0.4891659954 0.0876959705 H 0.1201610000 0 H6_0 H -0.0090980685 0.6501171033 0.0921019902 H 0.1201610000 0 H5_0 H 0.2483280416 0.4792049400 0.0741993655 H 0.1201610000 0 H6_1 H -0.0910812740 0.8095122887 0.3524903938 H 0.1201610000 0 C6_1 C -0.1851557575 0.7629152168 0.3604910652 C3 -0.1201610000 2 C5_1 C -0.3621524944 0.8277415570 0.3645660528 C3 -0.1201610000 2 C7_1 C -0.1252797529 0.6382557711 0.3679588586 C3 -0.1393062000 2 C4_1 C -0.4797909092 0.7677163390 0.3730474131 C3 -0.0094750000 2 H5_1 H -0.4067586253 0.9245546955 0.3610452844 H 0.1201610000 0 C2_1 C -0.2409567862 0.5730104914 0.3775177868 C3 0.4659746000 2 H7_1 H 0.0148556355 0.5904552530 0.3681702487 H 0.1201610000 0 C3_1 C -0.4233796231 0.6428688230 0.3770983567 C3 -0.3694294000 2 H4_1 H -0.6173408467 0.8143852235 0.3775057312 H 0.1201610000 0 N0_1 N -0.1855899178 0.4485885345 0.3870694072 N -0.5066723000 2 N1_1 N -0.5576017943 0.5914173342 0.3793665919 N 0.6580224000 2 C8_1 C -0.0245725153 0.3652249199 0.3842417114 C3 0.4517458000 2 H0_1 H -0.2857880171 0.4145896233 0.4005288068 H 0.3325750000 0 O0_1 O -0.5110922138 0.4750418138 0.3910859377 O1 -0.3770620000 2 O1_1 O -0.7174843025 0.6613433327 0.3693327336 O1 -0.3770620000 2 S0_1 S 0.1413336302 0.4069288038 0.3330716881 S2 -0.0456008000 3 C9_1 C 0.0243571546 0.2305658786 0.4208133773 C3 -0.4854364000 2 C11_1 C 0.2746402254 0.2474852778 0.3584116569 C3 0.0995224000 2 C0_1 C -0.0818153093 0.1697033708 0.4736285516 C2 0.5043514000 1 C10_1 C 0.1943856441 0.1653342583 0.4045991316 C3 -0.1193350000 2 C1_1 C 0.4513723216 0.2169620457 0.3298993406 C4 -0.1639421000 3 N2_1 N -0.1725716083 0.1228978790 0.5189111818 N -0.4826460000 1 H8_1 H 0.2514655078 0.0610338285 0.4271237557 H 0.1201610000 0 H1_1 H 0.5287942352 0.1108469034 0.3655885816 H 0.0677642000 0 H2_1 H 0.5324935248 0.2582467165 0.3581453600 H 0.0677642000 0 H3_1 H 0.4351057233 0.2548215647 0.2450316381 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_926 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.6180924579 _cell_length_b 11.6656601513 _cell_length_c 13.8484562202 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0481064025 0.6018814577 0.8420523718 S2 -0.0456008000 3 C8_0 C -0.9486597177 0.5364276588 0.8813083763 C3 0.4517458000 2 C11_0 C -1.0773685871 0.4879304940 0.7671521253 C3 0.0995224000 2 N0_0 N -0.8859810061 0.5813352081 0.9441512429 N -0.5066723000 2 C9_0 C -0.9395933285 0.4284133855 0.8373105103 C3 -0.4854364000 2 C1_0 C -1.1638558383 0.4912245755 0.7103275959 C4 -0.1639421000 3 C10_0 C -1.0130037544 0.4033001090 0.7723743170 C3 -0.1193350000 2 C2_0 C -0.8872975843 0.6779230037 1.0007696313 C3 0.4659746000 2 H0_0 H -0.8258872753 0.5354727455 0.9548067840 H 0.3325750000 0 C0_0 C -0.8685493885 0.3505212922 0.8581572763 C2 0.5043514000 1 H1_0 H -1.2243313759 0.4842006353 0.7573260670 H 0.0677642000 0 H2_0 H -1.1657627579 0.4186937216 0.6600566811 H 0.0677642000 0 H3_0 H -1.1708380924 0.5708080217 0.6684518523 H 0.0677642000 0 H8_0 H -1.0173710977 0.3233401532 0.7323276185 H 0.1201610000 0 C3_0 C -0.8122725006 0.7015446881 1.0644522750 C3 -0.3694294000 2 C7_0 C -0.9602672438 0.7573336874 1.0013786574 C3 -0.1393062000 2 N2_0 N -0.8107001598 0.2842351090 0.8759126449 N -0.4826460000 1 N1_0 N -0.7306436385 0.6334753965 1.0655249601 N 0.6580224000 2 C4_0 C -0.8152107020 0.7948657731 1.1283663879 C3 -0.0094750000 2 C6_0 C -0.9607098313 0.8504899096 1.0633748198 C3 -0.1201610000 2 H7_0 H -1.0187981440 0.7460737119 0.9538980026 H 0.1201610000 0 O0_0 O -0.6651930510 0.6627089260 1.1178991398 O1 -0.3770620000 2 O1_0 O -0.7258926731 0.5449553958 1.0128020813 O1 -0.3770620000 2 C5_0 C -0.8889768495 0.8688517244 1.1287697575 C3 -0.1201610000 2 H4_0 H -0.7576580198 0.8062966597 1.1771450393 H 0.1201610000 0 H6_0 H -1.0187516891 0.9091374497 1.0610558191 H 0.1201610000 0 H5_0 H -0.8904440319 0.9422649348 1.1771890465 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_927 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.7802293953 _cell_length_b 8.3390505181 _cell_length_c 14.0440840779 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.6025701504 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8151357924 0.4701882322 0.1021781658 S2 -0.0456008000 3 C8_0 C -0.7904116627 0.6430831884 0.0469252298 C3 0.4517458000 2 C11_0 C -0.8950613297 0.5718455546 0.1606896292 C3 0.0995224000 2 N0_0 N -0.7292380924 0.6577759091 -0.0145510485 N -0.5066723000 2 C9_0 C -0.8414252878 0.7757604036 0.0754315798 C3 -0.4854364000 2 C1_0 C -0.9482636973 0.4826729705 0.2226514947 C4 -0.1639421000 3 C10_0 C -0.9008559416 0.7325779889 0.1395388669 C3 -0.1193350000 2 C2_0 C -0.6887089399 0.5467389347 -0.0637574709 C3 0.4659746000 2 H0_0 H -0.7093756971 0.7734218841 -0.0298905186 H 0.3325750000 0 C0_0 C -0.8331519513 0.9324620401 0.0419020416 C2 0.5043514000 1 H1_0 H -0.9939478735 0.3694730069 0.1824638177 H 0.0677642000 0 H2_0 H -1.0221082025 0.5563153039 0.2283186491 H 0.0677642000 0 H3_0 H -0.8732364790 0.4540838747 0.3055638169 H 0.0677642000 0 H8_0 H -0.9502805244 0.8185700455 0.1649423609 H 0.1201610000 0 C3_0 C -0.6295544591 0.5984715531 -0.1273053713 C3 -0.3694294000 2 C7_0 C -0.7020166741 0.3797088949 -0.0556076622 C3 -0.1393062000 2 N2_0 N -0.8233805382 1.0606397660 0.0123790801 N -0.4826460000 1 N1_0 N -0.6069135001 0.7646534797 -0.1396544631 N 0.6580224000 2 C4_0 C -0.5889519861 0.4863921230 -0.1795272351 C3 -0.0094750000 2 C6_0 C -0.6589564395 0.2714807856 -0.1060701882 C3 -0.1201610000 2 H7_0 H -0.7460202309 0.3316061434 -0.0089718486 H 0.1201610000 0 O0_0 O -0.6406715916 0.8705166439 -0.0930988395 O1 -0.3770620000 2 O1_0 O -0.5540818084 0.8023109306 -0.1947724045 O1 -0.3770620000 2 C5_0 C -0.6028835407 0.3239113154 -0.1691307665 C3 -0.1201610000 2 H4_0 H -0.5450929270 0.5304863277 -0.2271962040 H 0.1201610000 0 H6_0 H -0.6672026466 0.1434867545 -0.0951167522 H 0.1201610000 0 H5_0 H -0.5696674101 0.2384733783 -0.2089403232 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_928 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.4422836692 _cell_length_b 11.8955399398 _cell_length_c 26.5177144554 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.4869366275 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3632585316 -0.1341679342 0.0306165780 S2 -0.0456008000 3 C8_0 C -0.2966667154 -0.1604654823 0.0803055560 C3 0.4517458000 2 C11_0 C -0.3535706280 0.0106870416 0.0364145269 C3 0.0995224000 2 N0_0 N -0.2724818194 -0.2636024282 0.0980156353 N -0.5066723000 2 C9_0 C -0.2684745391 -0.0585087113 0.1010227076 C3 -0.4854364000 2 C1_0 C -0.4013511648 0.0856018837 0.0015742553 C4 -0.1639421000 3 C10_0 C -0.3007663990 0.0376054522 0.0752680324 C3 -0.1193350000 2 C2_0 C -0.2876029502 -0.3705500789 0.0813200051 C3 0.4659746000 2 H0_0 H -0.2314119686 -0.2638500728 0.1282610230 H 0.3325750000 0 C0_0 C -0.2149430185 -0.0551008203 0.1431086840 C2 0.5043514000 1 H1_0 H -0.3629552244 0.1603056533 -0.0082802804 H 0.0677642000 0 H2_0 H -0.4628445089 0.1147203741 0.0188531595 H 0.0677642000 0 H3_0 H -0.4159727924 0.0434723636 -0.0340402574 H 0.0677642000 0 H8_0 H -0.2833128484 0.1230540628 0.0854105077 H 0.1201610000 0 C3_0 C -0.2416851260 -0.4632221150 0.1027774205 C3 -0.3694294000 2 C7_0 C -0.3456716696 -0.3966408742 0.0426423966 C3 -0.1393062000 2 N2_0 N -0.1718469858 -0.0564250094 0.1788326525 N -0.4826460000 1 N1_0 N -0.1764415946 -0.4477856551 0.1395929524 N 0.6580224000 2 C4_0 C -0.2563370645 -0.5741953109 0.0868598582 C3 -0.0094750000 2 C6_0 C -0.3587284312 -0.5063649961 0.0272371506 C3 -0.1201610000 2 H7_0 H -0.3815126778 -0.3305309915 0.0240611168 H 0.1201610000 0 O0_0 O -0.1251202827 -0.5262562137 0.1481555916 O1 -0.3770620000 2 O1_0 O -0.1720079810 -0.3547934196 0.1627190129 O1 -0.3770620000 2 C5_0 C -0.3148929140 -0.5961809324 0.0496934943 C3 -0.1201610000 2 H4_0 H -0.2192172851 -0.6411391709 0.1040796776 H 0.1201610000 0 H6_0 H -0.4033238036 -0.5222750958 -0.0030941700 H 0.1201610000 0 H5_0 H -0.3259770722 -0.6820262116 0.0372477876 H 0.1201610000 0 O1_1 O -0.4401774902 -0.2083491176 -0.0722641100 O1 -0.3770620000 2 N1_1 N -0.4687662261 -0.2947333802 -0.0928674633 N 0.6580224000 2 O0_1 O -0.4535836729 -0.3915870655 -0.0751319010 O1 -0.3770620000 2 C3_1 C -0.5192699373 -0.2839746341 -0.1370435445 C3 -0.3694294000 2 C2_1 C -0.5474573530 -0.3792996911 -0.1655264934 C3 0.4659746000 2 C4_1 C -0.5394600255 -0.1739174437 -0.1521030700 C3 -0.0094750000 2 N0_1 N -0.5282508312 -0.4857760192 -0.1498824338 N -0.5066723000 2 C7_1 C -0.5936023719 -0.3563452647 -0.2096544622 C3 -0.1393062000 2 C5_1 C -0.5866454937 -0.1551642318 -0.1947405159 C3 -0.1201610000 2 H4_1 H -0.5163613424 -0.1047282739 -0.1293204502 H 0.1201610000 0 C8_1 C -0.5460742758 -0.5890975524 -0.1697336722 C3 0.4517458000 2 H0_1 H -0.4916580177 -0.4844819021 -0.1176913146 H 0.3325750000 0 C6_1 C -0.6126371263 -0.2473741988 -0.2238098299 C3 -0.1201610000 2 H7_1 H -0.6130566604 -0.4238414308 -0.2345824295 H 0.1201610000 0 H5_1 H -0.6025865182 -0.0698190931 -0.2059954183 H 0.1201610000 0 S0_1 S -0.6168973718 -0.6180327176 -0.2173280223 S2 -0.0456008000 3 C9_1 C -0.5103113383 -0.6896076810 -0.1516963786 C3 -0.4854364000 2 H6_1 H -0.6466288574 -0.2334691066 -0.2587494304 H 0.1201610000 0 C11_1 C -0.5998327322 -0.7620679261 -0.2136155162 C3 0.0995224000 2 C0_1 C -0.4485821011 -0.6910041094 -0.1134372261 C2 0.5043514000 1 C10_1 C -0.5418406862 -0.7869076780 -0.1770723153 C3 -0.1193350000 2 C1_1 C -0.6459374132 -0.8376535714 -0.2489488731 C4 -0.1639421000 3 N2_1 N -0.3971058656 -0.6897465981 -0.0817230993 N -0.4826460000 1 H8_1 H -0.5195785212 -0.8715001228 -0.1686938771 H 0.1201610000 0 H1_1 H -0.6529509477 -0.7985532157 -0.2861300486 H 0.0677642000 0 H2_1 H -0.7111237170 -0.8599802545 -0.2345496777 H 0.0677642000 0 H3_1 H -0.6093492683 -0.9156988709 -0.2549967747 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_929 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1759733290 _cell_length_b 8.0890478161 _cell_length_c 21.2832894892 _cell_angle_alpha 89.5747602149 _cell_angle_beta 93.0464163841 _cell_angle_gamma 61.3672931556 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8911954561 0.7784440524 0.0736607709 S2 -0.0456008000 3 C8_0 C 1.0868543085 0.6382127567 0.0338826701 C3 0.4517458000 2 C11_0 C 0.9815931113 0.6417901345 0.1429597261 C3 0.0995224000 2 N0_0 N 1.1166555629 0.6606898213 -0.0275078984 N -0.5066723000 2 C9_0 C 1.2171699734 0.4882434732 0.0736985476 C3 -0.4854364000 2 C1_0 C 0.8712039042 0.6971093576 0.1999592283 C4 -0.1639421000 3 C10_0 C 1.1551733713 0.4937049483 0.1355522823 C3 -0.1193350000 2 C2_0 C 1.0128482495 0.7976780821 -0.0728391264 C3 0.4659746000 2 H0_0 H 1.2400548075 0.5584247917 -0.0442677692 H 0.3325750000 0 C0_0 C 1.3875944921 0.3476497877 0.0529889984 C2 0.5043514000 1 H1_0 H 0.7303916363 0.7142881699 0.1901598388 H 0.0677642000 0 H2_0 H 0.8554462522 0.8307633425 0.2179756199 H 0.0677642000 0 H3_0 H 0.9430384278 0.5895613947 0.2378413021 H 0.0677642000 0 H8_0 H 1.2388122994 0.3903636456 0.1729306694 H 0.1201610000 0 C3_0 C 1.0817769985 0.7899344536 -0.1340351331 C3 -0.3694294000 2 C7_0 C 0.8366555694 0.9520241805 -0.0626893818 C3 -0.1393062000 2 N2_0 N 1.5275633311 0.2317913881 0.0342986510 N -0.4826460000 1 N1_0 N 1.2595902927 0.6433785802 -0.1504530640 N 0.6580224000 2 C4_0 C 0.9749391408 0.9281191240 -0.1813149551 C3 -0.0094750000 2 C6_0 C 0.7342474524 1.0868147971 -0.1097766973 C3 -0.1201610000 2 H7_0 H 0.7762979151 0.9705709162 -0.0172863678 H 0.1201610000 0 O0_0 O 1.3499003361 0.5017581182 -0.1130395255 O1 -0.3770620000 2 O1_0 O 1.3221104094 0.6559367389 -0.2014671348 O1 -0.3770620000 2 C5_0 C 0.8019657626 1.0753385474 -0.1697784151 C3 -0.1201610000 2 H4_0 H 1.0323192911 0.9134700596 -0.2271647239 H 0.1201610000 0 H6_0 H 0.5998119902 1.2041176463 -0.0995091189 H 0.1201610000 0 H5_0 H 0.7195880540 1.1815136593 -0.2065895750 H 0.1201610000 0 H1_1 H 0.3888676181 1.1118935902 0.2516697085 H 0.0677642000 0 C1_1 C 0.3238250776 1.1457808641 0.2969526168 C4 -0.1639421000 3 C11_1 C 0.4557457843 1.1584753429 0.3452504657 C3 0.0995224000 2 H2_1 H 0.1919760579 1.2791148437 0.2909869299 H 0.0677642000 0 H3_1 H 0.2878105234 1.0360427510 0.3097665964 H 0.0677642000 0 S0_1 S 0.3973186534 1.2077718147 0.4228901284 S2 -0.0456008000 3 C10_1 C 0.6292104772 1.1379723342 0.3373179451 C3 -0.1193350000 2 C8_1 C 0.6055795549 1.2047762641 0.4449710039 C3 0.4517458000 2 C9_1 C 0.7173677868 1.1629030340 0.3934068497 C3 -0.4854364000 2 H8_1 H 0.6920718487 1.1104363121 0.2921704432 H 0.1201610000 0 N0_1 N 0.6593741182 1.2407937114 0.5030356747 N -0.5066723000 2 C0_1 C 0.8942242788 1.1529864355 0.3967941163 C2 0.5043514000 1 C2_1 C 0.5725104477 1.2875622600 0.5582131560 C3 0.4659746000 2 H0_1 H 0.7874421778 1.2384175939 0.5072371552 H 0.3325750000 0 N2_1 N 1.0416445214 1.1443917340 0.3998559359 N -0.4826460000 1 C3_1 C 0.6622074571 1.3228910925 0.6123380950 C3 -0.3694294000 2 C7_1 C 0.3949287414 1.3033299195 0.5658444643 C3 -0.1393062000 2 N1_1 N 0.8424069249 1.3108719131 0.6116799919 N 0.6580224000 2 C4_1 C 0.5737125691 1.3736235035 0.6692842857 C3 -0.0094750000 2 C6_1 C 0.3110946847 1.3515876121 0.6225302776 C3 -0.1201610000 2 H7_1 H 0.3203367993 1.2767551417 0.5268623076 H 0.1201610000 0 O0_1 O 0.9172406671 1.3305063587 0.6617650313 O1 -0.3770620000 2 O1_1 O 0.9232172495 1.2813254013 0.5606278659 O1 -0.3770620000 2 C5_1 C 0.3998625155 1.3883712711 0.6746656429 C3 -0.1201610000 2 H4_1 H 0.6450661116 1.4044397789 0.7082779232 H 0.1201610000 0 H6_1 H 0.1744812246 1.3607446064 0.6260432826 H 0.1201610000 0 H5_1 H 0.3322654199 1.4321511682 0.7187320000 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_930 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0373872985 _cell_length_b 8.0589551318 _cell_length_c 20.0084455407 _cell_angle_alpha 94.9757626507 _cell_angle_beta 84.1737657815 _cell_angle_gamma 114.9442888192 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6511992982 0.5257704740 0.6323197093 S2 -0.0456008000 3 C8_0 C 0.8293653485 0.6701806655 0.5803279526 C3 0.4517458000 2 C11_0 C 0.7014445457 0.6865316308 0.6997263552 C3 0.0995224000 2 N0_0 N 0.8771086054 0.6339583335 0.5148288708 N -0.5066723000 2 C9_0 C 0.9271713307 0.8364370615 0.6156141421 C3 -0.4854364000 2 C1_0 C 0.5876644478 0.6474486207 0.7647606914 C4 -0.1639421000 3 C10_0 C 0.8507678148 0.8436287625 0.6828546354 C3 -0.1193350000 2 C2_0 C 0.7881322035 0.4974969888 0.4685481821 C3 0.4659746000 2 H0_0 H 0.9957799973 0.7332223045 0.4930307476 H 0.3325750000 0 C0_0 C 1.0869584390 0.9779909544 0.5883241265 C2 0.5043514000 1 H1_0 H 0.6302030660 0.7722949102 0.7975462446 H 0.0677642000 0 H2_0 H 0.6024438407 0.5414210061 0.7915054059 H 0.0677642000 0 H3_0 H 0.4403715529 0.6001569746 0.7581997586 H 0.0677642000 0 H8_0 H 0.9032493822 0.9639446065 0.7169314276 H 0.1201610000 0 C3_0 C 0.8592405752 0.5097468037 0.3994933259 C3 -0.3694294000 2 C7_0 C 0.6255916718 0.3412718729 0.4847792594 C3 -0.1393062000 2 N2_0 N 1.2227912982 1.0957522492 0.5671866894 N -0.4826460000 1 N1_0 N 1.0205698345 0.6626993483 0.3755867971 N 0.6580224000 2 C4_0 C 0.7720856786 0.3690455064 0.3515186602 C3 -0.0094750000 2 C6_0 C 0.5422837222 0.2041790648 0.4368123320 C3 -0.1201610000 2 H7_0 H 0.5620284607 0.3245672743 0.5357814122 H 0.1201610000 0 O0_0 O 1.0579236443 0.6800976661 0.3137382475 O1 -0.3770620000 2 O1_0 O 1.1236204120 0.7767515266 0.4176976742 O1 -0.3770620000 2 C5_0 C 0.6159734835 0.2164400143 0.3697557844 C3 -0.1201610000 2 H4_0 H 0.8334926000 0.3841384391 0.3001955020 H 0.1201610000 0 H6_0 H 0.4174600872 0.0860512504 0.4519262204 H 0.1201610000 0 H5_0 H 0.5502697596 0.1074965148 0.3324970774 H 0.1201610000 0 H5_1 H 0.3663411174 0.1613601310 0.6900526760 H 0.1201610000 0 C5_1 C 0.3630889021 0.1675769425 0.7447511722 C3 -0.1201610000 2 C4_1 C 0.4954389383 0.1427297000 0.7763289410 C3 -0.0094750000 2 C6_1 C 0.2244482767 0.2018099590 0.7841588261 C3 -0.1201610000 2 C3_1 C 0.4896793966 0.1474505292 0.8469843249 C3 -0.3694294000 2 H4_1 H 0.6086256101 0.1217982736 0.7479425917 H 0.1201610000 0 C7_1 C 0.2188840951 0.2102391870 0.8535596608 C3 -0.1393062000 2 H6_1 H 0.1197128925 0.2235333205 0.7601549741 H 0.1201610000 0 N1_1 N 0.6335985156 0.1225558742 0.8756818267 N 0.6580224000 2 C2_1 C 0.3502598260 0.1828585395 0.8877580487 C3 0.4659746000 2 H7_1 H 0.1083669395 0.2334732580 0.8828352185 H 0.1201610000 0 O0_1 O 0.6196876068 0.0984021104 0.9378481569 O1 -0.3770620000 2 O1_1 O 0.7710815436 0.1293274250 0.8387278370 O1 -0.3770620000 2 N0_1 N 0.3424925630 0.1888918839 0.9567222072 N -0.5066723000 2 C8_1 C 0.2474272917 0.2655852758 1.0009165260 C3 0.4517458000 2 H0_1 H 0.4236003473 0.1368495947 0.9758430585 H 0.3325750000 0 S0_1 S 0.1414488479 0.1602258442 1.0746284466 S2 -0.0456008000 3 C9_1 C 0.2301007118 0.4306710421 0.9987627318 C3 -0.4854364000 2 C11_1 C 0.0756579863 0.3338098321 1.1037091203 C3 0.0995224000 2 C0_1 C 0.3114649892 0.5577990651 0.9479439149 C2 0.5043514000 1 C10_1 C 0.1306143339 0.4661477680 1.0575625586 C3 -0.1193350000 2 C1_1 C -0.0287477541 0.3267169112 1.1703361442 C4 -0.1639421000 3 N2_1 N 0.3784111855 0.6678938045 0.9073395893 N -0.4826460000 1 H8_1 H 0.1045210374 0.5885286830 1.0648126048 H 0.1201610000 0 H1_1 H -0.1774361644 0.2476033587 1.1660094315 H 0.0677642000 0 H2_1 H -0.0061639099 0.4663329375 1.1889973324 H 0.0677642000 0 H3_1 H 0.0149658844 0.2648557995 1.2079527191 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_931 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 21.7904621625 _cell_length_b 14.1630193378 _cell_length_c 3.8428907082 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6397094336 0.7881085073 0.7754246740 S2 -0.0456008000 3 C8_0 C -0.6495417034 0.6729607016 0.9122546530 C3 0.4517458000 2 C11_0 C -0.5605162488 0.7770356835 0.7598952473 C3 0.0995224000 2 N0_0 N -0.7055156115 0.6289916980 0.9560057700 N -0.5066723000 2 C9_0 C -0.5926720504 0.6276736728 0.9421245476 C3 -0.4854364000 2 C1_0 C -0.5221164860 0.8596989724 0.6569217100 C4 -0.1639421000 3 C10_0 C -0.5423992248 0.6878851782 0.8529989408 C3 -0.1193350000 2 C2_0 C -0.7608570918 0.6669281418 1.0535361869 C3 0.4659746000 2 H0_0 H -0.7088428655 0.5581645907 0.8967738098 H 0.3325750000 0 C0_0 C -0.5866819895 0.5335572403 1.0587513335 C2 0.5043514000 1 H1_0 H -0.5331322071 0.9228074630 0.8116218686 H 0.0677642000 0 H2_0 H -0.5294275114 0.8787937873 0.3832068918 H 0.0677642000 0 H3_0 H -0.4734859360 0.8427538067 0.6936445426 H 0.0677642000 0 H8_0 H -0.4948816318 0.6640259059 0.8588719482 H 0.1201610000 0 C3_0 C -0.8162538245 0.6127247690 1.0341028884 C3 -0.3694294000 2 C7_0 C -0.7663163778 0.7602431360 1.1796473036 C3 -0.1393062000 2 N2_0 N -0.5826682201 0.4558262523 1.1600642684 N -0.4826460000 1 N1_0 N -0.8180978010 0.5200319330 0.8879996121 N 0.6580224000 2 C4_0 C -0.8725512808 0.6508159433 1.1464620415 C3 -0.0094750000 2 C6_0 C -0.8221541075 0.7964862238 1.2850960877 C3 -0.1201610000 2 H7_0 H -0.7258078030 0.8046735884 1.2009243390 H 0.1201610000 0 O0_0 O -0.7681661734 0.4785919746 0.8140854993 O1 -0.3770620000 2 O1_0 O -0.8688018170 0.4820543253 0.8302402986 O1 -0.3770620000 2 C5_0 C -0.8759420656 0.7418922582 1.2709713067 C3 -0.1201610000 2 H4_0 H -0.9126090200 0.6053101392 1.1317668130 H 0.1201610000 0 H6_0 H -0.8243561871 0.8681150401 1.3863467516 H 0.1201610000 0 H5_0 H -0.9192133817 0.7720638032 1.3581767275 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_932 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8697254540 _cell_length_b 12.0355587742 _cell_length_c 12.9082347059 _cell_angle_alpha 94.3744462182 _cell_angle_beta 91.9181092737 _cell_angle_gamma 85.6816556064 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7449098668 0.6244531304 0.4489636038 S2 -0.0456008000 3 C8_0 C 0.8792651800 0.5972748362 0.3456909993 C3 0.4517458000 2 C11_0 C 0.7350115812 0.7679407215 0.4392452275 C3 0.0995224000 2 N0_0 N 0.9437433712 0.4942811893 0.3062631910 N -0.5066723000 2 C9_0 C 0.9141953036 0.6977838217 0.3048435703 C3 -0.4854364000 2 C1_0 C 0.6302469494 0.8440661394 0.5128990130 C4 -0.1639421000 3 C10_0 C 0.8323132382 0.7936061890 0.3597306004 C3 -0.1193350000 2 C2_0 C 0.9294318813 0.3890126944 0.3371261168 C3 0.4659746000 2 H0_0 H 1.0170179207 0.4921319413 0.2408688784 H 0.3325750000 0 C0_0 C 1.0151506165 0.7024707620 0.2174563377 C2 0.5043514000 1 H1_0 H 0.6743955184 0.9286021975 0.5161762029 H 0.0677642000 0 H2_0 H 0.6400856287 0.8158645012 0.5919971887 H 0.0677642000 0 H3_0 H 0.4944853300 0.8488689833 0.4891950834 H 0.0677642000 0 H8_0 H 0.8484900487 0.8783936689 0.3402476347 H 0.1201610000 0 C3_0 C 1.0129341889 0.2935754629 0.2812131938 C3 -0.3694294000 2 C7_0 C 0.8366841467 0.3674687612 0.4245425331 C3 -0.1393062000 2 N2_0 N 1.0961509611 0.7062853705 0.1434580485 N -0.4826460000 1 N1_0 N 1.1163692496 0.3027390058 0.1935359942 N 0.6580224000 2 C4_0 C 0.9995791418 0.1850272496 0.3122833568 C3 -0.0094750000 2 C6_0 C 0.8268310253 0.2601188465 0.4541138489 C3 -0.1201610000 2 H7_0 H 0.7733601442 0.4355225136 0.4722712541 H 0.1201610000 0 O0_0 O 1.1964487794 0.2176080814 0.1535833340 O1 -0.3770620000 2 O1_0 O 1.1252542415 0.3974344700 0.1579073995 O1 -0.3770620000 2 C5_0 C 0.9072984640 0.1675463203 0.3978748257 C3 -0.1201610000 2 H4_0 H 1.0662308456 0.1158676562 0.2676627626 H 0.1201610000 0 H6_0 H 0.7581357411 0.2482585183 0.5237451060 H 0.1201610000 0 H5_0 H 0.9011494756 0.0837574259 0.4231859094 H 0.1201610000 0 O1_1 O 0.6022133730 0.5891263659 0.6689975105 O1 -0.3770620000 2 N1_1 N 0.5846503566 0.5003236767 0.7098632680 N 0.6580224000 2 O0_1 O 0.6582266596 0.4085095984 0.6746056301 O1 -0.3770620000 2 C3_1 C 0.4781558780 0.5021249971 0.7980108952 C3 -0.3694294000 2 C2_1 C 0.4390218421 0.4026715177 0.8443153022 C3 0.4659746000 2 C4_1 C 0.4094609546 0.6079714570 0.8367428812 C3 -0.0094750000 2 N0_1 N 0.5071252919 0.2996355443 0.8068918065 N -0.5066723000 2 C7_1 C 0.3278293572 0.4173237414 0.9287835731 C3 -0.1393062000 2 C5_1 C 0.3005587108 0.6182760272 0.9189815844 C3 -0.1201610000 2 H4_1 H 0.4462858241 0.6801208106 0.7993682816 H 0.1201610000 0 C8_1 C 0.4741172879 0.1942599487 0.8296189689 C3 0.4517458000 2 H0_1 H 0.5946239481 0.3062068107 0.7501348893 H 0.3325750000 0 C6_1 C 0.2595918522 0.5218689732 0.9642398310 C3 -0.1201610000 2 H7_1 H 0.2966193337 0.3465954979 0.9701818617 H 0.1201610000 0 H5_1 H 0.2475581691 0.6992251330 0.9508854037 H 0.1201610000 0 S0_1 S 0.3211602391 0.1606786315 0.9125592793 S2 -0.0456008000 3 C9_1 C 0.5547077135 0.0958770302 0.7823310003 C3 -0.4854364000 2 H6_1 H 0.1752799754 0.5293645105 1.0298282462 H 0.1201610000 0 C11_1 C 0.3583835723 0.0182229888 0.8825744683 C3 0.0995224000 2 C0_1 C 0.6833858387 0.0937732994 0.7089203804 C2 0.5043514000 1 C10_1 C 0.4864706608 -0.0031744907 0.8132093610 C3 -0.1193350000 2 C1_1 C 0.2553605028 -0.0616530071 0.9316697262 C4 -0.1639421000 3 N2_1 N 0.7890620833 0.0887975571 0.6464580380 N -0.4826460000 1 H8_1 H 0.5343291178 -0.0868645200 0.7851104838 H 0.1201610000 0 H1_1 H 0.2880361002 -0.1460656165 0.8968819462 H 0.0677642000 0 H2_1 H 0.2799468489 -0.0615785031 1.0160691450 H 0.0677642000 0 H3_1 H 0.1176659007 -0.0427162310 0.9187849450 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_933 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8387596475 _cell_length_b 15.5025394838 _cell_length_c 20.3644329578 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.1394122987 0.8128665630 0.7888068448 S2 -0.0456008000 3 C8_0 C 1.0155232197 0.9185775034 0.7748465009 C3 0.4517458000 2 C11_0 C 1.2277205870 0.8321271745 0.8712160188 C3 0.0995224000 2 N0_0 N 0.9449224467 0.9551291585 0.7147414923 N -0.5066723000 2 C9_0 C 1.0360824742 0.9662602235 0.8331343001 C3 -0.4854364000 2 C1_0 C 1.3534247902 0.7611482868 0.9144458945 C4 -0.1639421000 3 C10_0 C 1.1605454746 0.9162699137 0.8871490104 C3 -0.1193350000 2 C2_0 C 0.8531008270 0.9180759620 0.6562263176 C3 0.4659746000 2 H0_0 H 0.9979400890 1.0202197892 0.7094413112 H 0.3325750000 0 C0_0 C 0.9371678306 1.0537443033 0.8377666712 C2 0.5043514000 1 H1_0 H 1.5421185640 0.7191776542 0.8896194515 H 0.0677642000 0 H2_0 H 1.1378130497 0.7198732042 0.9310205938 H 0.0677642000 0 H3_0 H 1.4779819533 0.7890580485 0.9579562967 H 0.0677642000 0 H8_0 H 1.1980960683 0.9418557835 0.9363612183 H 0.1201610000 0 C3_0 C 0.8793445869 0.9661750274 0.5962642031 C3 -0.3694294000 2 C7_0 C 0.7292040583 0.8325779991 0.6512917074 C3 -0.1393062000 2 N2_0 N 0.8484487667 1.1257939268 0.8425223279 N -0.4826460000 1 N1_0 N 1.0256188324 1.0508514052 0.5941798356 N 0.6580224000 2 C4_0 C 0.7760048395 0.9297249953 0.5360623850 C3 -0.0094750000 2 C6_0 C 0.6256875698 0.7981738317 0.5917742649 C3 -0.1201610000 2 H7_0 H 0.7048373680 0.7933040778 0.6952913032 H 0.1201610000 0 O0_0 O 1.0819655430 1.0910972800 0.6474129676 O1 -0.3770620000 2 O1_0 O 1.0996471050 1.0837473204 0.5399596276 O1 -0.3770620000 2 C5_0 C 0.6461705614 0.8467799119 0.5335342985 C3 -0.1201610000 2 H4_0 H 0.8001562165 0.9690717313 0.4920950383 H 0.1201610000 0 H6_0 H 0.5218504633 0.7327345706 0.5916342578 H 0.1201610000 0 H5_0 H 0.5604404434 0.8199034503 0.4868440806 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_934 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 15.8961650689 _cell_length_b 4.0425815593 _cell_length_c 18.4157539332 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1563997896 0.1464618703 0.7424620121 S2 -0.0456008000 3 C8_0 C -0.0504912103 0.1040753347 0.7232459179 C3 0.4517458000 2 C11_0 C -0.1479714105 -0.0699295173 0.8238503566 C3 0.0995224000 2 N0_0 N -0.0074367557 0.2287456290 0.6647073809 N -0.5066723000 2 C9_0 C -0.0105694161 -0.0792788116 0.7780964995 C3 -0.4854364000 2 C1_0 C -0.2228424324 -0.1353120727 0.8703698753 C4 -0.1639421000 3 C10_0 C -0.0669951103 -0.1735230052 0.8347525541 C3 -0.1193350000 2 C2_0 C -0.0324400611 0.4146553564 0.6064130249 C3 0.4659746000 2 H0_0 H 0.0572357244 0.1930713513 0.6643710322 H 0.3325750000 0 C0_0 C 0.0744058576 -0.1767352366 0.7747410423 C2 0.5043514000 1 H1_0 H -0.2520227138 0.0950407318 0.8894798244 H 0.0677642000 0 H2_0 H -0.2029494390 -0.2796621695 0.9178244314 H 0.0677642000 0 H3_0 H -0.2710569243 -0.2760225025 0.8407408908 H 0.0677642000 0 H8_0 H -0.0477118029 -0.3228680250 0.8809916698 H 0.1201610000 0 C3_0 C 0.0287985851 0.5337043553 0.5554744845 C3 -0.3694294000 2 C7_0 C -0.1171869579 0.5010441777 0.5927172682 C3 -0.1393062000 2 N2_0 N 0.1442938335 -0.2674400028 0.7710667880 N -0.4826460000 1 N1_0 N 0.1173840378 0.4747350515 0.5633643078 N 0.6580224000 2 C4_0 C 0.0041967523 0.7178819461 0.4943024490 C3 -0.0094750000 2 C6_0 C -0.1398605085 0.6851264807 0.5324543460 C3 -0.1201610000 2 H7_0 H -0.1668104977 0.4200011942 0.6292447665 H 0.1201610000 0 O0_0 O 0.1433946839 0.2879204306 0.6137928941 O1 -0.3770620000 2 O1_0 O 0.1671536455 0.6089895188 0.5199363754 O1 -0.3770620000 2 C5_0 C -0.0793512505 0.7916908090 0.4819936846 C3 -0.1201610000 2 H4_0 H 0.0533260346 0.8010016030 0.4574601914 H 0.1201610000 0 H6_0 H -0.2061541002 0.7430237922 0.5249126449 H 0.1201610000 0 H5_0 H -0.0977221933 0.9343620634 0.4343992413 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_935 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.4299610161 _cell_length_b 8.7213194184 _cell_length_c 40.6270111931 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.2653409120 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6541349216 -0.2510230136 0.8419257200 S2 -0.0456008000 3 C8_0 C -0.6344875272 -0.4413363806 0.8318076997 C3 0.4517458000 2 C11_0 C -0.6759022813 -0.1977883838 0.8012456169 C3 0.0995224000 2 N0_0 N -0.6219167625 -0.5612547745 0.8534100264 N -0.5066723000 2 C9_0 C -0.6414542557 -0.4601089143 0.7975486810 C3 -0.4854364000 2 C1_0 C -0.7016864750 -0.0367262923 0.7926689512 C4 -0.1639421000 3 C10_0 C -0.6660384570 -0.3208036875 0.7807255796 C3 -0.1193350000 2 C2_0 C -0.6068650705 -0.5635101879 0.8868580155 C3 0.4659746000 2 H0_0 H -0.6299975958 -0.6708774664 0.8439817894 H 0.3325750000 0 C0_0 C -0.6273990674 -0.6008476018 0.7813130767 C2 0.5043514000 1 H1_0 H -0.7198070212 -0.0299895076 0.7662927254 H 0.0677642000 0 H2_0 H -0.6397209613 0.0421438516 0.7978518118 H 0.0677642000 0 H3_0 H -0.7658898930 0.0043033847 0.8064979086 H 0.0677642000 0 H8_0 H -0.6784229514 -0.3138580863 0.7542295496 H 0.1201610000 0 C3_0 C -0.6068306317 -0.7059007269 0.9046533431 C3 -0.3694294000 2 C7_0 C -0.5897591795 -0.4292218505 0.9055790175 C3 -0.1393062000 2 N2_0 N -0.6154745245 -0.7160567736 0.7670897344 N -0.4826460000 1 N1_0 N -0.6205392735 -0.8514984118 0.8888006816 N 0.6580224000 2 C4_0 C -0.5921007046 -0.7082024397 0.9390079535 C3 -0.0094750000 2 C6_0 C -0.5757123017 -0.4341909893 0.9393932530 C3 -0.1201610000 2 H7_0 H -0.5854600904 -0.3185613397 0.8933856921 H 0.1201610000 0 O0_0 O -0.6387510129 -0.8556508567 0.8580388065 O1 -0.3770620000 2 O1_0 O -0.6141397818 -0.9714113192 0.9053736095 O1 -0.3770620000 2 C5_0 C -0.5773902400 -0.5740853462 0.9564782616 C3 -0.1201610000 2 H4_0 H -0.5911965329 -0.8182974710 0.9515200593 H 0.1201610000 0 H6_0 H -0.5606125296 -0.3275645882 0.9525902065 H 0.1201610000 0 H5_0 H -0.5655717231 -0.5798639093 0.9830243453 H 0.1201610000 0 H7_1 H -0.8990550801 -0.2727522665 0.8568017077 H 0.1201610000 0 C7_1 C -0.8985625917 -0.3837107543 0.8445361642 C3 -0.1393062000 2 C2_1 C -0.8837856047 -0.5186463755 0.8633215387 C3 0.4659746000 2 C6_1 C -0.9137928691 -0.3890816600 0.8107840530 C3 -0.1201610000 2 N0_1 N -0.8681137316 -0.5169885767 0.8967004711 N -0.5066723000 2 C3_1 C -0.8872439907 -0.6615675880 0.8457700457 C3 -0.3694294000 2 C5_1 C -0.9159761655 -0.5299075455 0.7939122936 C3 -0.1201610000 2 H6_1 H -0.9247520601 -0.2832556823 0.7969340495 H 0.1201610000 0 C8_1 C -0.8598575568 -0.3982208886 0.9188468348 C3 0.4517458000 2 H0_1 H -0.8631395042 -0.6271878725 0.9060712702 H 0.3325750000 0 N1_1 N -0.8765719552 -0.8072303875 0.8618574075 N 0.6580224000 2 C4_1 C -0.9037092565 -0.6643270790 0.8114331713 C3 -0.0094750000 2 H5_1 H -0.9278054613 -0.5317349016 0.7673321749 H 0.1201610000 0 S0_1 S -0.8245872176 -0.2118090517 0.9104579590 S2 -0.0456008000 3 C9_1 C -0.8707503862 -0.4176659553 0.9528535098 C3 -0.4854364000 2 O0_1 O -0.8566914741 -0.8112868149 0.8925794615 O1 -0.3770620000 2 O1_1 O -0.8872402926 -0.9274263912 0.8455749035 O1 -0.3770620000 2 H4_1 H -0.9071991430 -0.7758979557 0.7994938760 H 0.1201610000 0 C11_1 C -0.8224509516 -0.1601854789 0.9517649003 C3 0.0995224000 2 C0_1 C -0.9037022986 -0.5552151916 0.9671412736 C2 0.5043514000 1 C10_1 C -0.8483456323 -0.2816074877 0.9711123975 C3 -0.1193350000 2 C1_1 C -0.7971834699 -0.0004078437 0.9618405825 C4 -0.1639421000 3 N2_1 N -0.9324123740 -0.6685584676 0.9791697370 N -0.4826460000 1 H8_1 H -0.8538642685 -0.2746784793 0.9977242464 H 0.1201610000 0 H1_1 H -0.8565760322 0.0808117121 0.9549228128 H 0.0677642000 0 H2_1 H -0.7287399585 0.0391781001 0.9502764092 H 0.0677642000 0 H3_1 H -0.7862754427 0.0046608311 0.9886489543 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_936 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 26.5355121303 _cell_length_b 8.1398714978 _cell_length_c 11.2170201919 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.6908562350 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0930552359 0.7562402310 0.7616245685 S2 -0.0456008000 3 C8_0 C 0.1002395895 0.9609683475 0.7982769106 C3 0.4517458000 2 C11_0 C 0.0542662902 0.8014453335 0.6457025000 C3 0.0995224000 2 N0_0 N 0.1295528384 1.0246277905 0.8836113587 N -0.5066723000 2 C9_0 C 0.0724187504 1.0605405627 0.7237596150 C3 -0.4854364000 2 C1_0 C 0.0340634126 0.6676387066 0.5710951370 C4 -0.1639421000 3 C10_0 C 0.0471400214 0.9673998646 0.6374047528 C3 -0.1193350000 2 C2_0 C 0.1574431567 0.9517759093 0.9679852108 C3 0.4659746000 2 H0_0 H 0.1331640121 1.1515608831 0.8857572422 H 0.3325750000 0 C0_0 C 0.0702151853 1.2325065638 0.7365190501 C2 0.5043514000 1 H1_0 H 0.0105608372 0.7209016842 0.5036049444 H 0.0677642000 0 H2_0 H 0.0109695581 0.5800146335 0.6250025154 H 0.0677642000 0 H3_0 H 0.0645726280 0.5978129788 0.5239698660 H 0.0677642000 0 H8_0 H 0.0241066562 1.0241664800 0.5717258851 H 0.1201610000 0 C3_0 C 0.1869112024 1.0511578968 1.0436122834 C3 -0.3694294000 2 C7_0 C 0.1585440345 0.7802477321 0.9870789329 C3 -0.1393062000 2 N2_0 N 0.0687808624 1.3750394982 0.7507352818 N -0.4826460000 1 N1_0 N 0.1883679139 1.2266935424 1.0363380861 N 0.6580224000 2 C4_0 C 0.2154607078 0.9781691249 1.1310727457 C3 -0.0094750000 2 C6_0 C 0.1863807366 0.7113311398 1.0749241251 C3 -0.1201610000 2 H7_0 H 0.1366530291 0.6987542537 0.9332984735 H 0.1201610000 0 O0_0 O 0.1633346956 1.3002380731 0.9594015668 O1 -0.3770620000 2 O1_0 O 0.2140248069 1.3053351442 1.1067882281 O1 -0.3770620000 2 C5_0 C 0.2152238342 0.8103034865 1.1476425260 C3 -0.1201610000 2 H4_0 H 0.2377896871 1.0577941359 1.1850663794 H 0.1201610000 0 H6_0 H 0.1860015686 0.5783351782 1.0862520952 H 0.1201610000 0 H5_0 H 0.2374470806 0.7574673096 1.2165579200 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_937 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2988548220 _cell_length_b 8.4818560965 _cell_length_c 18.6600470241 _cell_angle_alpha 93.8202935976 _cell_angle_beta 86.2597466113 _cell_angle_gamma 114.5375602730 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3350932085 0.0597657448 0.7842287061 S2 -0.0456008000 3 C8_0 C 0.4902062075 0.2705120756 0.7985788642 C3 0.4517458000 2 C11_0 C 0.2334929419 0.0546676717 0.8691406319 C3 0.0995224000 2 N0_0 N 0.6298584917 0.3643861600 0.7532648957 N -0.5066723000 2 C9_0 C 0.4605386586 0.3340403754 0.8672545107 C3 -0.4854364000 2 C1_0 C 0.0788356108 -0.1041848653 0.8921818776 C4 -0.1639421000 3 C10_0 C 0.3149915674 0.2095609199 0.9065740518 C3 -0.1193350000 2 C2_0 C 0.6827757350 0.3254575112 0.6858810489 C3 0.4659746000 2 H0_0 H 0.7207105324 0.4823053112 0.7735664209 H 0.3325750000 0 C0_0 C 0.5663407131 0.5011801435 0.8952717540 C2 0.5043514000 1 H1_0 H 0.1084510290 -0.2192333108 0.8863724219 H 0.0677642000 0 H2_0 H -0.0377394043 -0.1333387004 0.8605273494 H 0.0677642000 0 H3_0 H 0.0421425299 -0.0862862039 0.9486725109 H 0.0677642000 0 H8_0 H 0.2759918087 0.2360000879 0.9613758913 H 0.1201610000 0 C3_0 C 0.8488275822 0.4386977628 0.6531743814 C3 -0.3694294000 2 C7_0 C 0.5796146193 0.1748194031 0.6449376634 C3 -0.1393062000 2 N2_0 N 0.6545013500 0.6395052498 0.9192800880 N -0.4826460000 1 N1_0 N 0.9658552464 0.5980697693 0.6876127518 N 0.6580224000 2 C4_0 C 0.9051543183 0.3969519105 0.5846999963 C3 -0.0094750000 2 C6_0 C 0.6382230115 0.1362351537 0.5778398010 C3 -0.1201610000 2 H7_0 H 0.4492330078 0.0877987036 0.6652513903 H 0.1201610000 0 O0_0 O 0.9244784277 0.6393950503 0.7504443623 O1 -0.3770620000 2 O1_0 O 1.1055384076 0.6933940087 0.6554760366 O1 -0.3770620000 2 C5_0 C 0.8021246590 0.2468024468 0.5468508386 C3 -0.1201610000 2 H4_0 H 1.0331427179 0.4864526417 0.5631392729 H 0.1201610000 0 H6_0 H 0.5551698901 0.0163091646 0.5494305250 H 0.1201610000 0 H5_0 H 0.8470589534 0.2140478783 0.4941071395 H 0.1201610000 0 H0_1 H 0.0228943878 0.1876366408 0.7265426375 H 0.3325750000 0 N0_1 N -0.0915008130 0.0923121247 0.7479719123 N -0.5066723000 2 C2_1 C -0.1326565854 0.1393850948 0.8160624491 C3 0.4659746000 2 C8_1 C -0.1842940191 -0.0475610595 0.7033012146 C3 0.4517458000 2 C3_1 C -0.0308889512 0.3079658675 0.8478068146 C3 -0.3694294000 2 C7_1 C -0.2739650058 0.0249873529 0.8589736311 C3 -0.1393062000 2 S0_1 S -0.3983114754 -0.2019010804 0.7179693309 S2 -0.0456008000 3 C9_1 C -0.1203045570 -0.0740522689 0.6341971215 C3 -0.4854364000 2 N1_1 N 0.1265527074 0.4312835117 0.8134222686 N 0.6580224000 2 C4_1 C -0.0812422237 0.3589016361 0.9157105795 C3 -0.0094750000 2 C6_1 C -0.3174671261 0.0760880637 0.9265604003 C3 -0.1201610000 2 H7_1 H -0.3462362904 -0.1091317290 0.8404693203 H 0.1201610000 0 C11_1 C -0.4046478523 -0.2984418216 0.6323518979 C3 0.0995224000 2 C0_1 C 0.0487787456 0.0330371584 0.6058783118 C2 0.5043514000 1 C10_1 C -0.2476141284 -0.2160638653 0.5946071279 C3 -0.1193350000 2 O0_1 O 0.1724254416 0.3947435591 0.7505749482 O1 -0.3770620000 2 O1_1 O 0.2162925335 0.5707053833 0.8458300733 O1 -0.3770620000 2 C5_1 C -0.2248920977 0.2457736210 0.9549353742 C3 -0.1201610000 2 H4_1 H -0.0032126481 0.4903388182 0.9359094954 H 0.1201610000 0 H6_1 H -0.4246124383 -0.0198169084 0.9576822909 H 0.1201610000 0 C1_1 C -0.5672733777 -0.4491505963 0.6086595681 C4 -0.1639421000 3 N2_1 N 0.1888458934 0.1220954185 0.5816878800 N -0.4826460000 1 H8_1 H -0.2236704841 -0.2505196093 0.5389419002 H 0.1201610000 0 H5_1 H -0.2639475403 0.2874919237 1.0071615317 H 0.1201610000 0 H1_1 H -0.5599231624 -0.4661889478 0.5499112527 H 0.0677642000 0 H2_1 H -0.6874964514 -0.4292898766 0.6242625829 H 0.0677642000 0 H3_1 H -0.5829170437 -0.5711399349 0.6313484477 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_938 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3890958938 _cell_length_b 3.8469487199 _cell_length_c 41.3868760028 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.3590465009 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2525808459 0.1542602070 0.3380616215 S2 -0.0456008000 3 C8_0 C 0.0438421070 0.0054838466 0.3481090139 C3 0.4517458000 2 C11_0 C 0.2033531615 0.0473205141 0.2974574904 C3 0.0995224000 2 N0_0 N -0.0205475820 0.0436633666 0.3780861430 N -0.5066723000 2 C9_0 C -0.0590867897 -0.1245487045 0.3207366453 C3 -0.4854364000 2 C1_0 C 0.3386088953 0.1078410908 0.2734945207 C4 -0.1639421000 3 C10_0 C 0.0334702034 -0.0953723486 0.2920338559 C3 -0.1193350000 2 C2_0 C 0.0768865305 0.0453795999 0.4080214269 C3 0.4659746000 2 H0_0 H -0.1554425280 0.1088174440 0.3790856509 H 0.3325750000 0 C0_0 C -0.2306747221 -0.2808246298 0.3221723230 C2 0.5043514000 1 H1_0 H 0.3603956702 0.3863572913 0.2695739925 H 0.0677642000 0 H2_0 H 0.2910765838 -0.0116697780 0.2501401198 H 0.0677642000 0 H3_0 H 0.4711385978 -0.0041919673 0.2819740650 H 0.0677642000 0 H8_0 H -0.0232549049 -0.1862027362 0.2683467647 H 0.1201610000 0 C3_0 C -0.0004650648 0.1768425917 0.4359840767 C3 -0.3694294000 2 C7_0 C 0.2559357830 -0.0861253193 0.4127046476 C3 -0.1393062000 2 N2_0 N -0.3711956266 -0.4189004798 0.3233649644 N -0.4826460000 1 N1_0 N -0.1803191424 0.3211451033 0.4342776812 N 0.6580224000 2 C4_0 C 0.1002506341 0.1756463561 0.4664950360 C3 -0.0094750000 2 C6_0 C 0.3522548543 -0.0884542570 0.4430408224 C3 -0.1201610000 2 H7_0 H 0.3178229944 -0.1966082789 0.3921610800 H 0.1201610000 0 O0_0 O -0.2835791368 0.2927994913 0.4082696054 O1 -0.3770620000 2 O1_0 O -0.2306049717 0.4744328226 0.4584735848 O1 -0.3770620000 2 C5_0 C 0.2746808955 0.0441161721 0.4702072316 C3 -0.1201610000 2 H4_0 H 0.0368419472 0.2786172959 0.4870934037 H 0.1201610000 0 H6_0 H 0.4880481154 -0.2021665970 0.4456008450 H 0.1201610000 0 H5_0 H 0.3485927770 0.0402643155 0.4941970526 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_939 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5461157268 _cell_length_b 8.7539717575 _cell_length_c 13.7176869167 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.1944794642 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0783821994 0.3203493215 0.5801822779 S2 -0.0456008000 3 C8_0 C -0.1156073541 0.1321613743 0.5985179047 C3 0.4517458000 2 C11_0 C -0.2468217530 0.3731920311 0.5341258664 C3 0.0995224000 2 N0_0 N -0.0273666544 0.0129487766 0.6318957557 N -0.5066723000 2 C9_0 C -0.2550528096 0.1140103692 0.5716984900 C3 -0.4854364000 2 C1_0 C -0.2865858486 0.5333653501 0.5014739573 C4 -0.1639421000 3 C10_0 C -0.3277414662 0.2513198409 0.5345510641 C3 -0.1193350000 2 C2_0 C 0.1098820315 0.0061847620 0.6616213855 C3 0.4659746000 2 H0_0 H -0.0686836673 -0.0944959474 0.6316706008 H 0.3325750000 0 C0_0 C -0.3142962088 -0.0256566562 0.5836539153 C2 0.5043514000 1 H1_0 H -0.2711062666 0.6102166044 0.5676234680 H 0.0677642000 0 H2_0 H -0.3937521101 0.5359354813 0.4556008881 H 0.0677642000 0 H3_0 H -0.2296251400 0.5796766422 0.4540916787 H 0.0677642000 0 H8_0 H -0.4369586861 0.2561378026 0.5067465139 H 0.1201610000 0 C3_0 C 0.1777970618 -0.1386578985 0.6789357011 C3 -0.3694294000 2 C7_0 C 0.1915525396 0.1378311014 0.6763527957 C3 -0.1393062000 2 N2_0 N -0.3613822521 -0.1420312478 0.5963461513 N -0.4826460000 1 N1_0 N 0.1082410981 -0.2814565012 0.6697878048 N 0.6580224000 2 C4_0 C 0.3181292624 -0.1464565825 0.7048415243 C3 -0.0094750000 2 C6_0 C 0.3294853088 0.1270822055 0.7021006470 C3 -0.1201610000 2 H7_0 H 0.1465060461 0.2506041983 0.6707242717 H 0.1201610000 0 O0_0 O -0.0182262364 -0.2810857241 0.6495449529 O1 -0.3770620000 2 O1_0 O 0.1727150802 -0.4033831826 0.6817971765 O1 -0.3770620000 2 C5_0 C 0.3942081155 -0.0153932920 0.7153196073 C3 -0.1201610000 2 H4_0 H 0.3633553856 -0.2594284156 0.7152651740 H 0.1201610000 0 H6_0 H 0.3877218000 0.2321814966 0.7134644799 H 0.1201610000 0 H5_0 H 0.5025539521 -0.0228169920 0.7329978013 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_940 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9029318295 _cell_length_b 7.5747423773 _cell_length_c 28.8250376208 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.7494588239 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3537988700 0.7842214903 0.4759024300 S2 -0.0456008000 3 C8_0 C 0.3223864719 0.6524673456 0.4239582609 C3 0.4517458000 2 C11_0 C 0.2039723748 0.7955885238 0.4705942562 C3 0.0995224000 2 N0_0 N 0.4023470816 0.5877427236 0.4037363372 N -0.5066723000 2 C9_0 C 0.1982974656 0.6200139903 0.4031952952 C3 -0.4854364000 2 C1_0 C 0.1688094579 0.8968677687 0.5076916084 C4 -0.1639421000 3 C10_0 C 0.1328526546 0.7013552703 0.4304379245 C3 -0.1193350000 2 C2_0 C 0.5252097264 0.5839010422 0.4209719530 C3 0.4659746000 2 H0_0 H 0.3664095816 0.5227066201 0.3700155384 H 0.3325750000 0 C0_0 C 0.1468729918 0.5175200331 0.3600887355 C2 0.5043514000 1 H1_0 H 0.1555796988 1.0377941479 0.4982133982 H 0.0677642000 0 H2_0 H 0.2376524284 0.8870743430 0.5449455930 H 0.0677642000 0 H3_0 H 0.0846116022 0.8440369600 0.5094302284 H 0.0677642000 0 H8_0 H 0.0363791309 0.6860619927 0.4206180968 H 0.1201610000 0 C3_0 C 0.5874500549 0.4971780569 0.3928159246 C3 -0.3694294000 2 C7_0 C 0.5972362217 0.6586598094 0.4668438949 C3 -0.1393062000 2 N2_0 N 0.1063030726 0.4329602127 0.3239593131 N -0.4826460000 1 N1_0 N 0.5260785054 0.4066812643 0.3472450921 N 0.6580224000 2 C4_0 C 0.7138438634 0.4928416419 0.4100266524 C3 -0.0094750000 2 C6_0 C 0.7212110692 0.6496228592 0.4833340412 C3 -0.1201610000 2 H7_0 H 0.5562010840 0.7215399719 0.4908238218 H 0.1201610000 0 O0_0 O 0.4123474320 0.4137085424 0.3284543240 O1 -0.3770620000 2 O1_0 O 0.5853110073 0.3214359637 0.3266856138 O1 -0.3770620000 2 C5_0 C 0.7809890039 0.5687342031 0.4547643333 C3 -0.1201610000 2 H4_0 H 0.7566065033 0.4262329563 0.3872607069 H 0.1201610000 0 H6_0 H 0.7729386238 0.7034695678 0.5196420941 H 0.1201610000 0 H5_0 H 0.8786475751 0.5618548113 0.4683170669 H 0.1201610000 0 O1_1 O 0.5238037567 0.8923117002 0.5918264769 O1 -0.3770620000 2 N1_1 N 0.6355745579 0.9011120597 0.6109025929 N 0.6580224000 2 O0_1 O 0.7024288045 0.8302275911 0.5903540537 O1 -0.3770620000 2 C3_1 C 0.6894018402 0.9942475823 0.6567719461 C3 -0.3694294000 2 C2_1 C 0.8161684097 1.0260466137 0.6784585325 C3 0.4659746000 2 C4_1 C 0.6108211726 1.0573558449 0.6796878339 C3 -0.0094750000 2 N0_1 N 0.8918618591 0.9713772559 0.6550164177 N -0.5066723000 2 C7_1 C 0.8574985465 1.1162458705 0.7243136350 C3 -0.1393062000 2 C5_1 C 0.6538685755 1.1505551419 0.7236131229 C3 -0.1201610000 2 H4_1 H 0.5158122268 1.0277937894 0.6617403219 H 0.1201610000 0 C8_1 C 1.0091870287 1.0124822750 0.6629808020 C3 0.4517458000 2 H0_1 H 0.8481188009 0.8913837780 0.6249873639 H 0.3325750000 0 C6_1 C 0.7783100285 1.1775319503 0.7460195786 C3 -0.1201610000 2 H7_1 H 0.9533953610 1.1319474956 0.7444363560 H 0.1201610000 0 H5_1 H 0.5932776667 1.1976933910 0.7416562433 H 0.1201610000 0 S0_1 S 1.0944337123 1.1736543174 0.7022518497 S2 -0.0456008000 3 C9_1 C 1.0748532909 0.9360514141 0.6360638161 C3 -0.4854364000 2 H6_1 H 0.8140858143 1.2454286345 0.7815991776 H 0.1201610000 0 C11_1 C 1.2155176972 1.1425619489 0.6827722020 C3 0.0995224000 2 C0_1 C 1.0291358959 0.8027013951 0.6003705755 C2 0.5043514000 1 C10_1 C 1.1917081847 1.0122288447 0.6477877600 C3 -0.1193350000 2 C1_1 C 1.3270727374 1.2491406355 0.7049944517 C4 -0.1639421000 3 N2_1 N 0.9929355383 0.6927982014 0.5700702973 N -0.4826460000 1 H8_1 H 1.2559064174 0.9680318772 0.6311991358 H 0.1201610000 0 H1_1 H 1.3898952361 1.2161892951 0.6862003038 H 0.0677642000 0 H2_1 H 1.3091675578 1.3915932949 0.7005853966 H 0.0677642000 0 H3_1 H 1.3709206458 1.2227552938 0.7448914388 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_941 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6259945932 _cell_length_b 8.4062420325 _cell_length_c 20.9587767226 _cell_angle_alpha 87.5421032294 _cell_angle_beta 78.6159248581 _cell_angle_gamma 65.5015749436 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3957614941 0.7622278259 0.4006830406 S2 -0.0456008000 3 C8_0 C 0.3272129292 0.9537405344 0.4455732234 C3 0.4517458000 2 C11_0 C 0.4974370125 0.8384089668 0.3309849499 C3 0.0995224000 2 N0_0 N 0.2334161626 0.9934515880 0.5093704955 N -0.5066723000 2 C9_0 C 0.3827681112 1.0722790392 0.4069683720 C3 -0.4854364000 2 C1_0 C 0.5862943277 0.7296075108 0.2689456449 C4 -0.1639421000 3 C10_0 C 0.4803299960 1.0036386711 0.3423799304 C3 -0.1193350000 2 C2_0 C 0.1778986843 0.8982967225 0.5573011164 C3 0.4659746000 2 H0_0 H 0.2029596195 1.1173158201 0.5274363319 H 0.3325750000 0 C0_0 C 0.3448675308 1.2398865514 0.4308661203 C2 0.5043514000 1 H1_0 H 0.4732920881 0.7280502221 0.2437544212 H 0.0677642000 0 H2_0 H 0.6810284819 0.5933845091 0.2769231649 H 0.0677642000 0 H3_0 H 0.6764549467 0.7840724446 0.2361859879 H 0.0677642000 0 H8_0 H 0.5380843797 1.0746029387 0.3058457299 H 0.1201610000 0 C3_0 C 0.1015659644 0.9713417354 0.6228507078 C3 -0.3694294000 2 C7_0 C 0.1921775407 0.7285823452 0.5461789782 C3 -0.1393062000 2 N2_0 N 0.3131128391 1.3783385870 0.4516811512 N -0.4826460000 1 N1_0 N 0.0753637349 1.1439871858 0.6404448935 N 0.6580224000 2 C4_0 C 0.0500241755 0.8742749978 0.6735656537 C3 -0.0094750000 2 C6_0 C 0.1375336567 0.6361851091 0.5964818724 C3 -0.1201610000 2 H7_0 H 0.2459590031 0.6658308902 0.4976433500 H 0.1201610000 0 O0_0 O 0.1106585079 1.2408404136 0.5963547406 O1 -0.3770620000 2 O1_0 O 0.0181555238 1.1963531431 0.6987594492 O1 -0.3770620000 2 C5_0 C 0.0681497527 0.7077464047 0.6607307196 C3 -0.1201610000 2 H4_0 H -0.0039229036 0.9342329273 0.7225465111 H 0.1201610000 0 H6_0 H 0.1481417467 0.5065575146 0.5855765807 H 0.1201610000 0 H5_0 H 0.0265289905 0.6335849161 0.7001137139 H 0.1201610000 0 H2_1 H 0.4877128508 0.4150538911 0.2855714243 H 0.0677642000 0 C1_1 C 0.3727446511 0.4197908318 0.2600100353 C4 -0.1639421000 3 C11_1 C 0.4573474496 0.3111496074 0.1979197359 C3 0.0995224000 2 H1_1 H 0.2829410118 0.5577042320 0.2524954061 H 0.0677642000 0 H3_1 H 0.2770495190 0.3709118483 0.2928887551 H 0.0677642000 0 S0_1 S 0.5902682220 0.3725513765 0.1318529595 S2 -0.0456008000 3 C10_1 C 0.4462690654 0.1589826595 0.1832614864 C3 -0.1193350000 2 C8_1 C 0.6318309762 0.1935712520 0.0837822056 C3 0.4517458000 2 C9_1 C 0.5471072403 0.0884704719 0.1190363343 C3 -0.4854364000 2 H8_1 H 0.3655841992 0.0986925573 0.2166250163 H 0.1201610000 0 N0_1 N 0.7345416654 0.1502326921 0.0210865557 N -0.5066723000 2 C0_1 C 0.5666859949 -0.0714205090 0.0933626104 C2 0.5043514000 1 C2_1 C 0.8006941729 0.2420937914 -0.0256047964 C3 0.4659746000 2 H0_1 H 0.7565669057 0.0300006844 0.0021016221 H 0.3325750000 0 N2_1 N 0.5872748880 -0.2059473741 0.0719754016 N -0.4826460000 1 C3_1 C 0.8863198366 0.1674052482 -0.0906480787 C3 -0.3694294000 2 C7_1 C 0.7866245321 0.4114135391 -0.0138653510 C3 -0.1393062000 2 N1_1 N 0.9036969072 -0.0010565271 -0.1097240379 N 0.6580224000 2 C4_1 C 0.9550310485 0.2593739049 -0.1395259910 C3 -0.0094750000 2 C6_1 C 0.8562066873 0.4992844760 -0.0624964332 C3 -0.1201610000 2 H7_1 H 0.7186933238 0.4780274028 0.0337853651 H 0.1201610000 0 O0_1 O 0.9598313323 -0.0511217210 -0.1683168031 O1 -0.3770620000 2 O1_1 O 0.8629453026 -0.0977170961 -0.0665612058 O1 -0.3770620000 2 C5_1 C 0.9425245906 0.4233263416 -0.1256878540 C3 -0.1201610000 2 H4_1 H 1.0169952341 0.1968605923 -0.1880387489 H 0.1201610000 0 H6_1 H 0.8423560793 0.6298197355 -0.0513158856 H 0.1201610000 0 H5_1 H 0.9975375698 0.4940331976 -0.1632816864 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_942 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1708129790 _cell_length_b 14.0582306485 _cell_length_c 21.0389421203 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.6508081543 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5251786717 0.3549285692 -0.4899410479 S2 -0.0456008000 3 C8_0 C -0.3306881387 0.3794464604 -0.5109996571 C3 0.4517458000 2 C11_0 C -0.4525543936 0.3224443174 -0.4125899802 C3 0.0995224000 2 N0_0 N -0.2893304973 0.4082670203 -0.5695241322 N -0.5066723000 2 C9_0 C -0.2130831102 0.3632122632 -0.4587665749 C3 -0.4854364000 2 C1_0 C -0.5696288945 0.2915435965 -0.3662410373 C4 -0.1639421000 3 C10_0 C -0.2849639288 0.3310813669 -0.4035052688 C3 -0.1193350000 2 C2_0 C -0.3828877930 0.4343779555 -0.6242803825 C3 0.4659746000 2 H0_0 H -0.1649095366 0.4150102681 -0.5744570613 H 0.3325750000 0 C0_0 C -0.0430750266 0.3761773810 -0.4615019964 C2 0.5043514000 1 H1_0 H -0.5638014432 0.2141320862 -0.3585620254 H 0.0677642000 0 H2_0 H -0.6967387792 0.3099082566 -0.3834384145 H 0.0677642000 0 H3_0 H -0.5394656582 0.3265016589 -0.3198538628 H 0.0677642000 0 H8_0 H -0.2124521082 0.3169415152 -0.3583462377 H 0.1201610000 0 C3_0 C -0.3051844466 0.4624849463 -0.6797664959 C3 -0.3694294000 2 C7_0 C -0.5567124949 0.4355923469 -0.6300174278 C3 -0.1393062000 2 N2_0 N 0.0984097753 0.3861460151 -0.4641267158 N -0.4826460000 1 N1_0 N -0.1300682072 0.4643719124 -0.6810118166 N 0.6580224000 2 C4_0 C -0.3997649670 0.4891840346 -0.7363830080 C3 -0.0094750000 2 C6_0 C -0.6475639286 0.4620466803 -0.6862032785 C3 -0.1201610000 2 H7_0 H -0.6228981964 0.4163437554 -0.5895454470 H 0.1201610000 0 O0_0 O -0.0706001883 0.4912597469 -0.7305156444 O1 -0.3770620000 2 O1_0 O -0.0380732493 0.4380595361 -0.6322741450 O1 -0.3770620000 2 C5_0 C -0.5693466463 0.4886034006 -0.7400555458 C3 -0.1201610000 2 H4_0 H -0.3366611783 0.5113620415 -0.7769740511 H 0.1201610000 0 H6_0 H -0.7813576056 0.4628557883 -0.6878172810 H 0.1201610000 0 H5_0 H -0.6404324822 0.5097966485 -0.7842495184 H 0.1201610000 0 O0_1 O -0.4715844366 0.1072775956 -0.4961286120 O1 -0.3770620000 2 N1_1 N -0.3833355234 0.0852607970 -0.4454040555 N 0.6580224000 2 O1_1 O -0.4463896932 0.0592385957 -0.3966538882 O1 -0.3770620000 2 C3_1 C -0.2074744383 0.0909357319 -0.4437914521 C3 -0.3694294000 2 C2_1 C -0.1252529960 0.1220685276 -0.4973401935 C3 0.4659746000 2 C4_1 C -0.1173677272 0.0647493478 -0.3862050778 C3 -0.0094750000 2 N0_1 N -0.2144265456 0.1466624185 -0.5533570300 N -0.5066723000 2 C7_1 C 0.0483727612 0.1251627388 -0.4885656371 C3 -0.1393062000 2 C5_1 C 0.0523402314 0.0681186797 -0.3796928234 C3 -0.1201610000 2 H4_1 H -0.1843269818 0.0413098002 -0.3469697154 H 0.1201610000 0 C8_1 C -0.1677612002 0.1765237803 -0.6109166318 C3 0.4517458000 2 H0_1 H -0.3396352615 0.1392777403 -0.5500468267 H 0.3325750000 0 C6_1 C 0.1349668075 0.0984287114 -0.4314861074 C3 -0.1201610000 2 H7_1 H 0.1178480182 0.1487077782 -0.5271272317 H 0.1201610000 0 H5_1 H 0.1195186306 0.0469641565 -0.3346880870 H 0.1201610000 0 S0_1 S 0.0301578604 0.1901550096 -0.6317037497 S2 -0.0456008000 3 C9_1 C -0.2823754923 0.1994265408 -0.6628652292 C3 -0.4854364000 2 H6_1 H 0.2689534030 0.0999563158 -0.4276954461 H 0.1201610000 0 C11_1 C -0.0371592419 0.2256733219 -0.7091162826 C3 0.0995224000 2 C0_1 C -0.4533922648 0.1928455406 -0.6599251897 C2 0.5043514000 1 C10_1 C -0.2053135727 0.2277417700 -0.7179663971 C3 -0.1193350000 2 C1_1 C 0.0831053765 0.2468881167 -0.7560961186 C4 -0.1639421000 3 N2_1 N -0.5951467293 0.1856736171 -0.6565741639 N -0.4826460000 1 H8_1 H -0.2746456395 0.2495430489 -0.7623626122 H 0.1201610000 0 H1_1 H 0.0177549416 0.2746137093 -0.8002762329 H 0.0677642000 0 H2_1 H 0.1506768069 0.1824757552 -0.7675270611 H 0.0677642000 0 H3_1 H 0.1746435300 0.2998915031 -0.7378747409 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_943 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.5030335340 _cell_length_b 15.3659655272 _cell_length_c 20.8832190081 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9815967333 0.6468382696 0.3309348200 S2 -0.0456008000 3 C8_0 C 0.9074711945 0.5434614712 0.3122866246 C3 0.4517458000 2 C11_0 C 0.9649702082 0.6290009050 0.4129870950 C3 0.0995224000 2 N0_0 N 0.8818870935 0.5086904470 0.2525280576 N -0.5066723000 2 C9_0 C 0.8696067016 0.4971367993 0.3687166140 C3 -0.4854364000 2 C1_0 C 1.0110053957 0.6991560165 0.4592148114 C4 -0.1639421000 3 C10_0 C 0.9031403479 0.5469371161 0.4250962651 C3 -0.1193350000 2 C2_0 C 0.9070909311 0.5420423812 0.1923823569 C3 0.4659746000 2 H0_0 H 0.8316959686 0.4457209270 0.2502918544 H 0.3325750000 0 C0_0 C 0.7981007306 0.4125101156 0.3689706582 C2 0.5043514000 1 H1_0 H 1.1500117481 0.7205815257 0.4540468155 H 0.0677642000 0 H2_0 H 0.9899255304 0.6755210654 0.5081858604 H 0.0677642000 0 H3_0 H 0.9261987173 0.7564134575 0.4510677010 H 0.0677642000 0 H8_0 H 0.8800409119 0.5223251271 0.4731679358 H 0.1201610000 0 C3_0 C 0.8599856376 0.4913595839 0.1372561583 C3 -0.3694294000 2 C7_0 C 0.9775799975 0.6259128057 0.1807928340 C3 -0.1393062000 2 N2_0 N 0.7357201471 0.3425737250 0.3692280903 N -0.4826460000 1 N1_0 N 0.7824944047 0.4060355705 0.1415633329 N 0.6580224000 2 C4_0 C 0.8862442714 0.5245154439 0.0753173360 C3 -0.0094750000 2 C6_0 C 1.0009545105 0.6575616960 0.1193429768 C3 -0.1201610000 2 H7_0 H 1.0147887197 0.6676719159 0.2206107343 H 0.1201610000 0 O0_0 O 0.7405843620 0.3669676230 0.0913525756 O1 -0.3770620000 2 O1_0 O 0.7570693098 0.3723161085 0.1960807024 O1 -0.3770620000 2 C5_0 C 0.9564280001 0.6065099376 0.0658962558 C3 -0.1201610000 2 H4_0 H 0.8505650606 0.4828280024 0.0353175532 H 0.1201610000 0 H6_0 H 1.0563837568 0.7226183993 0.1133929324 H 0.1201610000 0 H5_0 H 0.9772535341 0.6309975356 0.0175582842 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_944 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 14.2765534252 _cell_length_b 20.8978918897 _cell_length_c 3.9803044510 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1507770705 0.9470395960 0.2689723280 S2 -0.0456008000 3 C8_0 C 0.2607124532 0.9133960527 0.2174697117 C3 0.4517458000 2 C11_0 C 0.1956681205 1.0168126707 0.4450390673 C3 0.0995224000 2 N0_0 N 0.2802942292 0.8565569201 0.0594450148 N -0.5066723000 2 C9_0 C 0.3294686893 0.9555971029 0.3360498155 C3 -0.4854364000 2 C1_0 C 0.1304066249 1.0683651812 0.5569944719 C4 -0.1639421000 3 C10_0 C 0.2912994334 1.0140234295 0.4640738046 C3 -0.1193350000 2 C2_0 C 0.2257302907 0.8034244629 0.0056650781 C3 0.4659746000 2 H0_0 H 0.3467528348 0.8509556638 -0.0404839767 H 0.3325750000 0 C0_0 C 0.4259031826 0.9404443926 0.3322622855 C2 0.5043514000 1 H1_0 H 0.1690757282 1.1053809540 0.6939876765 H 0.0677642000 0 H2_0 H 0.0756565130 1.0497918435 0.7253801575 H 0.0677642000 0 H3_0 H 0.0950604148 1.0919875285 0.3448103240 H 0.0677642000 0 H8_0 H 0.3351639650 1.0511835498 0.5737090691 H 0.1201610000 0 C3_0 C 0.2614603573 0.7499835253 -0.1811985988 C3 -0.3694294000 2 C7_0 C 0.1341730127 0.7973049098 0.1360649377 C3 -0.1393062000 2 N2_0 N 0.5054634437 0.9269623697 0.3307420244 N -0.4826460000 1 N1_0 N 0.3520689879 0.7504493964 -0.3328180223 N 0.6580224000 2 C4_0 C 0.2067205117 0.6947543307 -0.2289584962 C3 -0.0094750000 2 C6_0 C 0.0819380492 0.7423166310 0.0877821113 C3 -0.1201610000 2 H7_0 H 0.1050557356 0.8353089292 0.2908915478 H 0.1201610000 0 O0_0 O 0.4036924282 0.7994462301 -0.3013417753 O1 -0.3770620000 2 O1_0 O 0.3789410157 0.7031796780 -0.4998395844 O1 -0.3770620000 2 C5_0 C 0.1176066390 0.6905935834 -0.0983877573 C3 -0.1201610000 2 H4_0 H 0.2364101642 0.6559822980 -0.3764534730 H 0.1201610000 0 H6_0 H 0.0128539008 0.7392950815 0.2023209262 H 0.1201610000 0 H5_0 H 0.0753618375 0.6480647023 -0.1406395671 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_945 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.2381583461 _cell_length_b 8.0120979519 _cell_length_c 22.5940196163 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8494704101 0.5426647001 0.0877346094 S2 -0.0456008000 3 C8_0 C -0.8763230098 0.3411385653 0.1097356089 C3 0.4517458000 2 C11_0 C -0.8637921342 0.4958877827 0.0130333407 C3 0.0995224000 2 N0_0 N -0.8766988281 0.2800957950 0.1664238922 N -0.5066723000 2 C9_0 C -0.8964913146 0.2413501708 0.0600217154 C3 -0.4854364000 2 C1_0 C -0.8481262746 0.6270122572 -0.0329100929 C4 -0.1639421000 3 C10_0 C -0.8897884807 0.3319868225 0.0057052898 C3 -0.1193350000 2 C2_0 C -0.8731017845 0.3584279741 0.2202970476 C3 0.4659746000 2 H0_0 H -0.8842637364 0.1519740118 0.1713014173 H 0.3325750000 0 C0_0 C -0.9210029384 0.0707060141 0.0640583595 C2 0.5043514000 1 H1_0 H -0.7674430232 0.6560351111 -0.0384660013 H 0.0677642000 0 H2_0 H -0.8861654488 0.7439284062 -0.0207669784 H 0.0677642000 0 H3_0 H -0.8775376589 0.5834244677 -0.0755792672 H 0.0677642000 0 H8_0 H -0.9081636646 0.2761631558 -0.0368297612 H 0.1201610000 0 C3_0 C -0.8774614788 0.2621866814 0.2738146775 C3 -0.3694294000 2 C7_0 C -0.8666790513 0.5335756422 0.2269517889 C3 -0.1393062000 2 N2_0 N -0.9411910826 -0.0713168367 0.0677023315 N -0.4826460000 1 N1_0 N -0.8879797059 0.0843340240 0.2739650249 N 0.6580224000 2 C4_0 C -0.8726229845 0.3402480985 0.3294737840 C3 -0.0094750000 2 C6_0 C -0.8627801189 0.6077379036 0.2822119270 C3 -0.1201610000 2 H7_0 H -0.8670742831 0.6140226868 0.1881999107 H 0.1201610000 0 O0_0 O -0.8888033337 0.0054460220 0.2252733074 O1 -0.3770620000 2 O1_0 O -0.8962745290 0.0091636953 0.3220727273 O1 -0.3770620000 2 C5_0 C -0.8642251041 0.5112462484 0.3340768342 C3 -0.1201610000 2 H4_0 H -0.8767127110 0.2605776851 0.3682744059 H 0.1201610000 0 H6_0 H -0.8602146644 0.7434000317 0.2850649130 H 0.1201610000 0 H5_0 H -0.8607051205 0.5705579049 0.3773735020 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_946 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4484324974 _cell_length_b 8.1558223156 _cell_length_c 10.6747897751 _cell_angle_alpha 82.0148974985 _cell_angle_beta 98.2448232702 _cell_angle_gamma 108.4664266979 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7695615064 0.9530316356 0.3625971158 S2 -0.0456008000 3 C8_0 C 0.7768539953 0.7433108958 0.4081717861 C3 0.4517458000 2 C11_0 C 0.8281060798 0.9522166846 0.2105998111 C3 0.0995224000 2 N0_0 N 0.7370897280 0.6470802029 0.5222782425 N -0.5066723000 2 C9_0 C 0.8257552502 0.6764561472 0.3081295554 C3 -0.4854364000 2 C1_0 C 0.8435668335 1.1063772264 0.1149342365 C4 -0.1639421000 3 C10_0 C 0.8543928248 0.7972462599 0.1970382299 C3 -0.1193350000 2 C2_0 C 0.6991255168 0.6877413611 0.6335816358 C3 0.4659746000 2 H0_0 H 0.7428140857 0.5205651900 0.5308901891 H 0.3325750000 0 C0_0 C 0.8408616272 0.5072839925 0.3180499312 C2 0.5043514000 1 H1_0 H 0.9632383920 1.2188081053 0.1429027024 H 0.0677642000 0 H2_0 H 0.7149634587 1.1477932393 0.1019879078 H 0.0677642000 0 H3_0 H 0.8644107665 1.0740770038 0.0227828023 H 0.0677642000 0 H8_0 H 0.8936485284 0.7681151903 0.1102880034 H 0.1201610000 0 C3_0 C 0.6713912178 0.5599989513 0.7419641519 C3 -0.3694294000 2 C7_0 C 0.6875979322 0.8530411109 0.6502788760 C3 -0.1393062000 2 N2_0 N 0.8522858367 0.3659668002 0.3279896102 N -0.4826460000 1 N1_0 N 0.6805186252 0.3875996999 0.7397043917 N 0.6580224000 2 C4_0 C 0.6342605471 0.6000487411 0.8577135787 C3 -0.0094750000 2 C6_0 C 0.6505885330 0.8895543898 0.7649228510 C3 -0.1201610000 2 H7_0 H 0.7099013799 0.9561526736 0.5724731659 H 0.1201610000 0 O0_0 O 0.7039653804 0.3400296061 0.6366896581 O1 -0.3770620000 2 O1_0 O 0.6639296246 0.2861325170 0.8394953467 O1 -0.3770620000 2 C5_0 C 0.6227131110 0.7625393628 0.8697813743 C3 -0.1201610000 2 H4_0 H 0.6164645290 0.4984364452 0.9366070865 H 0.1201610000 0 H6_0 H 0.6453562855 1.0196717884 0.7732102177 H 0.1201610000 0 H5_0 H 0.5933494790 0.7916572363 0.9599660048 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_947 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 15.4087931991 _cell_length_b 5.4710332003 _cell_length_c 14.4165947030 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.8124038765 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1820539021 0.8184467241 0.1767247524 S2 -0.0456008000 3 C8_0 C -0.2921551649 0.7893548700 0.1917686622 C3 0.4517458000 2 C11_0 C -0.1796408465 0.5638677658 0.1045891427 C3 0.0995224000 2 N0_0 N -0.3423299830 0.9326892615 0.2457747934 N -0.5066723000 2 C9_0 C -0.3256949802 0.5885900592 0.1409308724 C3 -0.4854364000 2 C1_0 C -0.0970353429 0.4824034543 0.0648336977 C4 -0.1639421000 3 C10_0 C -0.2606124546 0.4627232445 0.0922998081 C3 -0.1193350000 2 C2_0 C -0.3222957036 1.1246433281 0.3040709007 C3 0.4659746000 2 H0_0 H -0.4073743494 0.8853431064 0.2485597863 H 0.3325750000 0 C0_0 C -0.4132225316 0.5155548224 0.1416430871 C2 0.5043514000 1 H1_0 H -0.0452421456 0.4603456631 0.1191046935 H 0.0677642000 0 H2_0 H -0.0738466410 0.6146689070 0.0142637503 H 0.0677642000 0 H3_0 H -0.1073171525 0.3057321496 0.0301522575 H 0.0677642000 0 H8_0 H -0.2737757182 0.3013080538 0.0497992817 H 0.1201610000 0 C3_0 C -0.3894341380 1.2402761395 0.3541252095 C3 -0.3694294000 2 C7_0 C -0.2375809113 1.2220534020 0.3171313761 C3 -0.1393062000 2 N2_0 N -0.4860453535 0.4545809229 0.1432124195 N -0.4826460000 1 N1_0 N -0.4781398482 1.1579799576 0.3487714990 N 0.6580224000 2 C4_0 C -0.3709533672 1.4441932142 0.4109993107 C3 -0.0094750000 2 C6_0 C -0.2208920816 1.4244387695 0.3728176225 C3 -0.1201610000 2 H7_0 H -0.1836982488 1.1406639112 0.2823019530 H 0.1201610000 0 O0_0 O -0.4981515303 0.9683476849 0.3015908194 O1 -0.3770620000 2 O1_0 O -0.5337785306 1.2726934662 0.3909121832 O1 -0.3770620000 2 C5_0 C -0.2876916713 1.5375308928 0.4199955727 C3 -0.1201610000 2 H4_0 H -0.4241915364 1.5237921006 0.4475037010 H 0.1201610000 0 H6_0 H -0.1548803664 1.4965724621 0.3792339864 H 0.1201610000 0 H5_0 H -0.2738789848 1.6965382980 0.4635640886 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_948 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.8897012978 _cell_length_b 4.0021492730 _cell_length_c 15.7595686711 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.8278500048 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3282587096 1.0111284329 -0.1970028469 S2 -0.0456008000 3 C8_0 C -0.2984718972 0.9289383830 -0.3121372088 C3 0.4517458000 2 C11_0 C -0.4065218606 1.2027882411 -0.1969433675 C3 0.0995224000 2 N0_0 N -0.2366404367 0.7637655855 -0.3625754379 N -0.5066723000 2 C9_0 C -0.3476905366 1.0551451123 -0.3494959290 C3 -0.4854364000 2 C1_0 C -0.4603041246 1.3294024003 -0.1099702437 C4 -0.1639421000 3 C10_0 C -0.4087336657 1.2100390133 -0.2826784839 C3 -0.1193350000 2 C2_0 C -0.1823418468 0.6261225975 -0.3393285219 C3 0.4659746000 2 H0_0 H -0.2281429253 0.7218870300 -0.4306821885 H 0.3325750000 0 C0_0 C -0.3378262773 1.0239826021 -0.4422256806 C2 0.5043514000 1 H1_0 H -0.4337611286 1.4644370715 -0.0700720514 H 0.0677642000 0 H2_0 H -0.4918043461 1.1245734084 -0.0672745501 H 0.0677642000 0 H3_0 H -0.4984366465 1.4977402780 -0.1240943812 H 0.0677642000 0 H8_0 H -0.4522333322 1.3270194720 -0.2984193618 H 0.1201610000 0 C3_0 C -0.1244095894 0.4503145464 -0.4064439843 C3 -0.3694294000 2 C7_0 C -0.1798241784 0.6456708636 -0.2510998862 C3 -0.1393062000 2 N2_0 N -0.3298927589 0.9946562336 -0.5192337277 N -0.4826460000 1 N1_0 N -0.1227600071 0.3902238835 -0.4970591870 N 0.6580224000 2 C4_0 C -0.0671013754 0.3178774746 -0.3849137792 C3 -0.0094750000 2 C6_0 C -0.1231482284 0.5109699778 -0.2310755517 C3 -0.1201610000 2 H7_0 H -0.2225197006 0.7699039180 -0.1965356045 H 0.1201610000 0 O0_0 O -0.1703744863 0.5215530515 -0.5224425652 O1 -0.3770620000 2 O1_0 O -0.0748581746 0.2067981192 -0.5490030464 O1 -0.3770620000 2 C5_0 C -0.0658549843 0.3494051944 -0.2982512213 C3 -0.1201610000 2 H4_0 H -0.0243488337 0.1868029874 -0.4377355479 H 0.1201610000 0 H6_0 H -0.1237337611 0.5312512934 -0.1618641176 H 0.1201610000 0 H5_0 H -0.0212805194 0.2448134116 -0.2823670403 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_949 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 15.8261367388 _cell_length_b 4.0953424382 _cell_length_c 18.2495579474 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3432460414 0.6500710283 0.7922759367 S2 -0.0456008000 3 C8_0 C -0.4495370645 0.6037437225 0.7730752724 C3 0.4517458000 2 C11_0 C -0.3504934461 0.4292030691 0.8734961082 C3 0.0995224000 2 N0_0 N -0.4935008494 0.7294653805 0.7147055830 N -0.5066723000 2 C9_0 C -0.4886477555 0.4155664816 0.8277553685 C3 -0.4854364000 2 C1_0 C -0.2748403035 0.3662096893 0.9199725551 C4 -0.1639421000 3 C10_0 C -0.4313346416 0.3209294932 0.8843147444 C3 -0.1193350000 2 C2_0 C -0.4694169592 0.9206865771 0.6568560893 C3 0.4659746000 2 H0_0 H -0.5582648427 0.6893261664 0.7142122446 H 0.3325750000 0 C0_0 C -0.5735863960 0.3143190855 0.8244407208 C2 0.5043514000 1 H1_0 H -0.2263313877 0.2295009080 0.8896580678 H 0.0677642000 0 H2_0 H -0.2940790075 0.2218946415 0.9678114847 H 0.0677642000 0 H3_0 H -0.2459630668 0.5942855829 0.9393721126 H 0.0677642000 0 H8_0 H -0.4498756580 0.1685968953 0.9304408354 H 0.1201610000 0 C3_0 C -0.5316135326 1.0396419547 0.6062234281 C3 -0.3694294000 2 C7_0 C -0.3847142716 1.0127834350 0.6433159393 C3 -0.1393062000 2 N2_0 N -0.6434164981 0.2205649251 0.8208074494 N -0.4826460000 1 N1_0 N -0.6202601906 0.9742405845 0.6139180035 N 0.6580224000 2 C4_0 C -0.5078871138 1.2296175900 0.5454683212 C3 -0.0094750000 2 C6_0 C -0.3629047201 1.2028329179 0.5835637994 C3 -0.1201610000 2 H7_0 H -0.3343740125 0.9314660578 0.6795027733 H 0.1201610000 0 O0_0 O -0.6453876827 0.7826787550 0.6637538366 O1 -0.3770620000 2 O1_0 O -0.6710069547 1.1074977133 0.5708707722 O1 -0.3770620000 2 C5_0 C -0.4243422633 1.3097716467 0.5334046269 C3 -0.1201610000 2 H4_0 H -0.5576664016 1.3120441400 0.5087572260 H 0.1201610000 0 H6_0 H -0.2966245470 1.2656252494 0.5761583769 H 0.1201610000 0 H5_0 H -0.4066459958 1.4573055729 0.4861912199 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_950 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.4294010665 _cell_length_b 8.9617231842 _cell_length_c 42.0494450764 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.1258602270 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5838533915 0.1757382878 0.4814893717 S2 -0.0456008000 3 C8_0 C 0.5940258850 0.3615959777 0.4718594853 C3 0.4517458000 2 C11_0 C 0.5226911027 0.1262498537 0.4391922206 C3 0.0995224000 2 N0_0 N 0.6300681692 0.4782115396 0.4939744019 N -0.5066723000 2 C9_0 C 0.5538068343 0.3815791342 0.4366032219 C3 -0.4854364000 2 C1_0 C 0.4886022320 -0.0305945379 0.4297135440 C4 -0.1639421000 3 C10_0 C 0.5127294375 0.2474189085 0.4185605137 C3 -0.1193350000 2 C2_0 C 0.6696558761 0.4851243950 0.5285506485 C3 0.4659746000 2 H0_0 H 0.6236972667 0.5838567164 0.4833888094 H 0.3325750000 0 C0_0 C 0.5523992729 0.5214261599 0.4212652253 C2 0.5043514000 1 H1_0 H 0.4305827402 -0.0325834284 0.4038641051 H 0.0677642000 0 H2_0 H 0.4512873412 -0.0795164212 0.4467470477 H 0.0677642000 0 H3_0 H 0.5548989592 -0.1035766193 0.4303194003 H 0.0677642000 0 H8_0 H 0.4745165164 0.2447591065 0.3911352126 H 0.1201610000 0 C3_0 C 0.6938652674 0.6268194384 0.5454545151 C3 -0.3694294000 2 C7_0 C 0.6888822903 0.3569837414 0.5494023399 C3 -0.1393062000 2 N2_0 N 0.5529687653 0.6383639528 0.4089016309 N -0.4826460000 1 N1_0 N 0.6767761467 0.7661313460 0.5275556808 N 0.6580224000 2 C4_0 C 0.7344438232 0.6349897066 0.5809766906 C3 -0.0094750000 2 C6_0 C 0.7279997814 0.3680930511 0.5843278285 C3 -0.1201610000 2 H7_0 H 0.6744758932 0.2465892224 0.5380205070 H 0.1201610000 0 O0_0 O 0.6380389515 0.7655225818 0.4954008550 O1 -0.3770620000 2 O1_0 O 0.6994282426 0.8850987893 0.5437004779 O1 -0.3770620000 2 C5_0 C 0.7511296504 0.5073048460 0.6005424140 C3 -0.1201610000 2 H4_0 H 0.7519822748 0.7453164061 0.5922272144 H 0.1201610000 0 H6_0 H 0.7406655860 0.2657927877 0.5992288629 H 0.1201610000 0 H5_0 H 0.7808860758 0.5149554081 0.6280741233 H 0.1201610000 0 H2_1 H 0.4860453636 0.0345200242 0.3530901465 H 0.0677642000 0 C1_1 C 0.4565056330 0.0318982871 0.3252971688 C4 -0.1639421000 3 C11_1 C 0.4312073985 -0.1251864208 0.3138383389 C3 0.0995224000 2 H1_1 H 0.3869812148 0.1052805744 0.3163771830 H 0.0677642000 0 H3_1 H 0.5172455367 0.0794206288 0.3162577727 H 0.0677642000 0 S0_1 S 0.4035693474 -0.1754429954 0.2716836656 S2 -0.0456008000 3 C10_1 C 0.4252703922 -0.2463418817 0.3328523751 C3 -0.1193350000 2 C8_1 C 0.3853742252 -0.3613494913 0.2794795736 C3 0.4517458000 2 C9_1 C 0.3981681549 -0.3809995793 0.3137378521 C3 -0.4854364000 2 H8_1 H 0.4424480893 -0.2425577032 0.3600772409 H 0.1201610000 0 N0_1 N 0.3685318658 -0.4789581196 0.2572609315 N -0.5066723000 2 C0_1 C 0.3863890150 -0.5195110334 0.3277697952 C2 0.5043514000 1 C2_1 C 0.3531636077 -0.4852244175 0.2233686687 C3 0.4659746000 2 H0_1 H 0.3747253877 -0.5850478824 0.2675897003 H 0.3325750000 0 N2_1 N 0.3758595138 -0.6340665098 0.3396391031 N -0.4826460000 1 C3_1 C 0.3531814527 -0.6262217953 0.2070802087 C3 -0.3694294000 2 C7_1 C 0.3361258187 -0.3567485894 0.2026832858 C3 -0.1393062000 2 N1_1 N 0.3652438019 -0.7657975845 0.2246046917 N 0.6580224000 2 C4_1 C 0.3404715141 -0.6327303740 0.1724805879 C3 -0.0094750000 2 C6_1 C 0.3236553287 -0.3661944169 0.1687313319 C3 -0.1201610000 2 H7_1 H 0.3298077489 -0.2479065714 0.2132580674 H 0.1201610000 0 O0_1 O 0.3611690554 -0.8844923079 0.2087922061 O1 -0.3770620000 2 O1_1 O 0.3796895337 -0.7661694628 0.2561309361 O1 -0.3770620000 2 C5_1 C 0.3268417589 -0.5044114159 0.1532971703 C3 -0.1201610000 2 H4_1 H 0.3420689735 -0.7424057673 0.1616168360 H 0.1201610000 0 H6_1 H 0.3098265652 -0.2638367500 0.1539347954 H 0.1201610000 0 H5_1 H 0.3192636983 -0.5096780516 0.1266809599 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_951 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.0668975305 _cell_length_b 13.7015342614 _cell_length_c 12.2925460593 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.7056295221 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8226855683 0.7937911157 0.0854611703 S2 -0.0456008000 3 C8_0 C -0.7966190513 0.8968432016 0.0068584757 C3 0.4517458000 2 C11_0 C -0.9149625858 0.7250759892 -0.0233685536 C3 0.0995224000 2 N0_0 N -0.7287939350 0.9861185269 0.0405191363 N -0.5066723000 2 C9_0 C -0.8594186691 0.8775659162 -0.1011852536 C3 -0.4854364000 2 C1_0 C -0.9746332458 0.6224139392 -0.0053829770 C4 -0.1639421000 3 C10_0 C -0.9251319672 0.7795692670 -0.1166730580 C3 -0.1193350000 2 C2_0 C -0.6684655755 1.0200229015 0.1412559077 C3 0.4659746000 2 H0_0 H -0.7295754131 1.0414146135 -0.0172371818 H 0.3325750000 0 C0_0 C -0.8615994041 0.9504311007 -0.1821550758 C2 0.5043514000 1 H1_0 H -0.8600351954 0.5785599579 0.0334651646 H 0.0677642000 0 H2_0 H -1.0190279959 0.5891242666 -0.0836365326 H 0.0677642000 0 H3_0 H -1.0948497898 0.6191085072 0.0481617810 H 0.0677642000 0 H8_0 H -0.9806331908 0.7511830928 -0.1944684380 H 0.1201610000 0 C3_0 C -0.6275569708 1.1217418195 0.1568844854 C3 -0.3694294000 2 C7_0 C -0.6450224674 0.9595057833 0.2338697008 C3 -0.1393062000 2 N2_0 N -0.8644406080 1.0135389040 -0.2465277922 N -0.4826460000 1 N1_0 N -0.6271784101 1.1901000108 0.0684658418 N 0.6580224000 2 C4_0 C -0.5841433472 1.1592074882 0.2615221752 C3 -0.0094750000 2 C6_0 C -0.5963045409 0.9974861757 0.3355780625 C3 -0.1201610000 2 H7_0 H -0.6638752665 0.8811114718 0.2262013242 H 0.1201610000 0 O0_0 O -0.6717301499 1.1613738223 -0.0274971128 O1 -0.3770620000 2 O1_0 O -0.5809682331 1.2763584492 0.0875989441 O1 -0.3770620000 2 C5_0 C -0.5705463673 1.0982190950 0.3509450021 C3 -0.1201610000 2 H4_0 H -0.5631868335 1.2374838977 0.2700038161 H 0.1201610000 0 H6_0 H -0.5785939819 0.9471537381 0.4038430360 H 0.1201610000 0 H5_0 H -0.5408514472 1.1292453079 0.4314927400 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_952 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9040644452 _cell_length_b 39.9121977078 _cell_length_c 8.2212765743 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.6595347191 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5382302402 0.0874453586 0.1787491714 S2 -0.0456008000 3 C8_0 C -0.4659920859 0.0972969472 -0.0359214926 C3 0.4517458000 2 C11_0 C -0.6915783850 0.0472588466 0.1591960022 C3 0.0995224000 2 N0_0 N -0.3203760700 0.1263061418 -0.1230806140 N -0.5066723000 2 C9_0 C -0.5674115675 0.0702651555 -0.1182066243 C3 -0.4854364000 2 C1_0 C -0.8093522196 0.0236783684 0.3101173856 C4 -0.1639421000 3 C10_0 C -0.6914424713 0.0420662261 -0.0052688526 C3 -0.1193350000 2 C2_0 C -0.1963046756 0.1549906760 -0.0713140025 C3 0.4659746000 2 H0_0 H -0.2771692905 0.1270706856 -0.2553419006 H 0.3325750000 0 C0_0 C -0.5558956099 0.0716439044 -0.2910914039 C2 0.5043514000 1 H1_0 H -1.0350434907 0.0343282605 0.4212289486 H 0.0677642000 0 H2_0 H -0.5848756799 0.0179774342 0.3562987965 H 0.0677642000 0 H3_0 H -0.9026953155 0.0001042825 0.2712087899 H 0.0677642000 0 H8_0 H -0.7785348851 0.0187250456 -0.0463654167 H 0.1201610000 0 C3_0 C -0.0235458517 0.1806159056 -0.1970329944 C3 -0.3694294000 2 C7_0 C -0.2284221405 0.1611188136 0.1029744174 C3 -0.1393062000 2 N2_0 N -0.5524262190 0.0732050879 -0.4340276666 N -0.4826460000 1 N1_0 N 0.0195811737 0.1781177965 -0.3777109277 N 0.6580224000 2 C4_0 C 0.1066824279 0.2101098298 -0.1459655011 C3 -0.0094750000 2 C6_0 C -0.0983256813 0.1903929173 0.1502092322 C3 -0.1201610000 2 H7_0 H -0.3634292862 0.1429545942 0.2046544039 H 0.1201610000 0 O0_0 O -0.1101522616 0.1529215974 -0.4296127713 O1 -0.3770620000 2 O1_0 O 0.1807740579 0.2009818054 -0.4805127562 O1 -0.3770620000 2 C5_0 C 0.0696157038 0.2152219533 0.0256608844 C3 -0.1201610000 2 H4_0 H 0.2383135070 0.2287177151 -0.2456676061 H 0.1201610000 0 H6_0 H -0.1276808714 0.1938366272 0.2860953037 H 0.1201610000 0 H5_0 H 0.1708251992 0.2383683259 0.0616887287 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_953 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 38.4115883213 _cell_length_b 3.8973721888 _cell_length_c 16.1488932745 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.5596134627 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3905643274 0.9408779106 0.1584535072 S2 -0.0456008000 3 C8_0 C 0.4002944961 0.7536912041 0.2483200818 C3 0.4517458000 2 C11_0 C 0.4352177862 0.9900691654 0.1123822415 C3 0.0995224000 2 N0_0 N 0.3763471019 0.6746476486 0.3214049207 N -0.5066723000 2 C9_0 C 0.4370738640 0.7252561706 0.2410592482 C3 -0.4854364000 2 C1_0 C 0.4462197556 1.1442143679 0.0268060864 C4 -0.1639421000 3 C10_0 C 0.4565066395 0.8647857982 0.1639900541 C3 -0.1193350000 2 C2_0 C 0.3410039173 0.5969220026 0.3337590864 C3 0.4659746000 2 H0_0 H 0.3853179493 0.6845374068 0.3776075162 H 0.3325750000 0 C0_0 C 0.4524745929 0.5622457304 0.3029611632 C2 0.5043514000 1 H1_0 H 0.4289142602 1.3567785012 0.0166653419 H 0.0677642000 0 H2_0 H 0.4461461570 0.9548919117 -0.0236882503 H 0.0677642000 0 H3_0 H 0.4733791372 1.2435507984 0.0196638739 H 0.0677642000 0 H8_0 H 0.4853495498 0.8697657878 0.1476937559 H 0.1201610000 0 C3_0 C 0.3198397759 0.5713227036 0.4174105359 C3 -0.3694294000 2 C7_0 C 0.3235726528 0.5336513262 0.2658053095 C3 -0.1393062000 2 N2_0 N 0.4649811708 0.4189734398 0.3537273700 N -0.4826460000 1 N1_0 N 0.3340953880 0.6252731568 0.4919813669 N 0.6580224000 2 C4_0 C 0.2834034063 0.4945957810 0.4296370382 C3 -0.0094750000 2 C6_0 C 0.2878786298 0.4524142434 0.2796812651 C3 -0.1201610000 2 H7_0 H 0.3386739135 0.5378466938 0.2012269248 H 0.1201610000 0 O0_0 O 0.3138725684 0.6165221132 0.5627630204 O1 -0.3770620000 2 O1_0 O 0.3670967361 0.6825360117 0.4844565366 O1 -0.3770620000 2 C5_0 C 0.2672212702 0.4355490555 0.3619430500 C3 -0.1201610000 2 H4_0 H 0.2686589954 0.4847680625 0.4943976982 H 0.1201610000 0 H6_0 H 0.2759906593 0.3983105632 0.2251451139 H 0.1201610000 0 H5_0 H 0.2389591113 0.3762025812 0.3725671164 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_954 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 42.4692692784 _cell_length_b 3.9516256978 _cell_length_c 7.2108731857 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0642393927 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4071809457 1.1998611258 0.1220677195 S2 -0.0456008000 3 C8_0 C 0.3972614367 1.0433648042 -0.1011842462 C3 0.4517458000 2 C11_0 C 0.4465792710 1.0745303776 0.1291358767 C3 0.0995224000 2 N0_0 N 0.3684336445 1.0621878532 -0.2093382311 N -0.5066723000 2 C9_0 C 0.4237275006 0.8905893170 -0.1655275678 C3 -0.4854364000 2 C1_0 C 0.4701158815 1.1462063382 0.2955443393 C4 -0.1639421000 3 C10_0 C 0.4514460573 0.9124222569 -0.0326174656 C3 -0.1193350000 2 C2_0 C 0.3398889079 1.1970938999 -0.1778541058 C3 0.4659746000 2 H0_0 H 0.3672061871 0.9617443119 -0.3431595128 H 0.3325750000 0 C0_0 C 0.4223199472 0.7291623726 -0.3402374448 C2 0.5043514000 1 H1_0 H 0.4716356796 1.4179051675 0.3272238795 H 0.0677642000 0 H2_0 H 0.4936559908 1.0578840173 0.2689689725 H 0.0677642000 0 H3_0 H 0.4636734045 1.0188998505 0.4209069336 H 0.0677642000 0 H8_0 H 0.4741274560 0.8051328454 -0.0575205498 H 0.1201610000 0 C3_0 C 0.3133983633 1.1838785449 -0.3221366873 C3 -0.3694294000 2 C7_0 C 0.3346041899 1.3523593794 -0.0078145280 C3 -0.1393062000 2 N2_0 N 0.4206744910 0.5909951851 -0.4849075857 N -0.4826460000 1 N1_0 N 0.3150212862 1.0231360546 -0.4990139631 N 0.6580224000 2 C4_0 C 0.2839336698 1.3230590131 -0.2933697392 C3 -0.0094750000 2 C6_0 C 0.3054070001 1.4891019311 0.0173873636 C3 -0.1201610000 2 H7_0 H 0.3536307980 1.3662988139 0.1075118182 H 0.1201610000 0 O0_0 O 0.3409611087 0.8936470859 -0.5345738908 O1 -0.3770620000 2 O1_0 O 0.2906970679 1.0092436991 -0.6150453031 O1 -0.3770620000 2 C5_0 C 0.2798143500 1.4759782284 -0.1259250268 C3 -0.1201610000 2 H4_0 H 0.2645047056 1.3075426021 -0.4061336219 H 0.1201610000 0 H6_0 H 0.3025914411 1.6106752631 0.1500751268 H 0.1201610000 0 H5_0 H 0.2569134978 1.5854108049 -0.1068072732 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_955 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.7384313483 _cell_length_b 8.1176388782 _cell_length_c 12.2862890972 _cell_angle_alpha 79.7301230390 _cell_angle_beta 94.8125689601 _cell_angle_gamma 112.9067759438 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7816468086 0.1594799456 0.7204235227 S2 -0.0456008000 3 C8_0 C 0.7393266755 0.3374493699 0.7590579391 C3 0.4517458000 2 C11_0 C 0.7649393333 0.2376880707 0.5800342431 C3 0.0995224000 2 N0_0 N 0.7330140633 0.3690247279 0.8643042113 N -0.5066723000 2 C9_0 C 0.7110827107 0.4530496803 0.6645882161 C3 -0.4854364000 2 C1_0 C 0.7938558328 0.1385645891 0.4951503614 C4 -0.1639421000 3 C10_0 C 0.7269043773 0.3941588794 0.5639186685 C3 -0.1193350000 2 C2_0 C 0.7506454701 0.2740281460 0.9662052889 C3 0.4659746000 2 H0_0 H 0.7171181614 0.4886603234 0.8716589426 H 0.3325750000 0 C0_0 C 0.6712302159 0.6092653897 0.6698324862 C2 0.5043514000 1 H1_0 H 0.7116336189 -0.0085642867 0.5184434147 H 0.0677642000 0 H2_0 H 0.9650394193 0.1673864426 0.4834092517 H 0.0677642000 0 H3_0 H 0.7259031389 0.1809362966 0.4159632836 H 0.0677642000 0 H8_0 H 0.7101611507 0.4662161775 0.4823061992 H 0.1201610000 0 C3_0 C 0.7534510511 0.3478267827 1.0644661849 C3 -0.3694294000 2 C7_0 C 0.7669377317 0.1031184740 0.9814429216 C3 -0.1393062000 2 N2_0 N 0.6381125627 0.7396328053 0.6734630625 N -0.4826460000 1 N1_0 N 0.7409485530 0.5207065442 1.0617835282 N 0.6580224000 2 C4_0 C 0.7719958281 0.2528061963 1.1697102032 C3 -0.0094750000 2 C6_0 C 0.7867281749 0.0124478155 1.0857976953 C3 -0.1201610000 2 H7_0 H 0.7597332024 0.0376217115 0.9105513622 H 0.1201610000 0 O0_0 O 0.7244998090 0.6139216606 0.9694392932 O1 -0.3770620000 2 O1_0 O 0.7481824634 0.5779144872 1.1503875834 O1 -0.3770620000 2 C5_0 C 0.7900536339 0.0870553285 1.1809632035 C3 -0.1201610000 2 H4_0 H 0.7700564705 0.3149196330 1.2407779383 H 0.1201610000 0 H6_0 H 0.7955278054 -0.1203976223 1.0933948566 H 0.1201610000 0 H5_0 H 0.8052303221 0.0144064395 1.2627192505 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_956 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1523525056 _cell_length_b 10.5010582686 _cell_length_c 16.6255383882 _cell_angle_alpha 87.9285938778 _cell_angle_beta 91.6854066327 _cell_angle_gamma 70.6890513429 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8756164919 0.2850674673 0.1152344560 S2 -0.0456008000 3 C8_0 C 0.8007005139 0.4147557874 0.0422891101 C3 0.4517458000 2 C11_0 C 0.7541752409 0.3864067497 0.1906432578 C3 0.0995224000 2 N0_0 N 0.8402183734 0.4067479089 -0.0378793457 N -0.5066723000 2 C9_0 C 0.6853836853 0.5343956196 0.0766407807 C3 -0.4854364000 2 C1_0 C 0.7631540335 0.3294817432 0.2745252723 C4 -0.1639421000 3 C10_0 C 0.6607249826 0.5157257595 0.1608248725 C3 -0.1193350000 2 C2_0 C 0.9409734375 0.3001527731 -0.0826192418 C3 0.4659746000 2 H0_0 H 0.7796533676 0.4941763492 -0.0741827943 H 0.3325750000 0 C0_0 C 0.6014598598 0.6579433215 0.0319411618 C2 0.5043514000 1 H1_0 H 0.9086722109 0.3132960500 0.3047242022 H 0.0677642000 0 H2_0 H 0.7373721712 0.2320636896 0.2777006771 H 0.0677642000 0 H3_0 H 0.6499114030 0.4008861465 0.3088838461 H 0.0677642000 0 H8_0 H 0.5761817086 0.5954321631 0.1984542792 H 0.1201610000 0 C3_0 C 0.9569905249 0.3201406685 -0.1675653871 C3 -0.3694294000 2 C7_0 C 1.0370451143 0.1679362815 -0.0492692402 C3 -0.1393062000 2 N2_0 N 0.5311142877 0.7606966054 -0.0052967433 N -0.4826460000 1 N1_0 N 0.8827992699 0.4509328330 -0.2086126231 N 0.6580224000 2 C4_0 C 1.0509144514 0.2108176387 -0.2147787926 C3 -0.0094750000 2 C6_0 C 1.1333889252 0.0622921734 -0.0966331378 C3 -0.1201610000 2 H7_0 H 1.0398418362 0.1478874235 0.0153774455 H 0.1201610000 0 O0_0 O 0.7757338857 0.5503938370 -0.1712362906 O1 -0.3770620000 2 O1_0 O 0.9257694475 0.4645982954 -0.2795729193 O1 -0.3770620000 2 C5_0 C 1.1361537763 0.0821724134 -0.1805031836 C3 -0.1201610000 2 H4_0 H 1.0521439391 0.2307406510 -0.2792416403 H 0.1201610000 0 H6_0 H 1.2099929348 -0.0370846132 -0.0677897753 H 0.1201610000 0 H5_0 H 1.2063908583 -0.0012163177 -0.2184376064 H 0.1201610000 0 C7_1 C 1.3320917157 0.1397707743 0.2721857359 C3 -0.1393062000 2 C2_1 C 1.3242779701 0.0361461259 0.3274789016 C3 0.4659746000 2 C6_1 C 1.3567279896 0.1185470631 0.1909518389 C3 -0.1201610000 2 H7_1 H 1.3140034971 0.2403154717 0.2923735688 H 0.1201610000 0 N0_1 N 1.2978981211 0.0539389341 0.4080738633 N -0.5066723000 2 C3_1 C 1.3456085716 -0.0925134352 0.2948596420 C3 -0.3694294000 2 C5_1 C 1.3738203567 -0.0072138327 0.1597487421 C3 -0.1201610000 2 H6_1 H 1.3619143108 0.2015766456 0.1509249172 H 0.1201610000 0 C8_1 C 1.2761809232 0.1640170198 0.4535053136 C3 0.4517458000 2 H0_1 H 1.2805019868 -0.0303534693 0.4368559757 H 0.3325750000 0 N1_1 N 1.3446871279 -0.2074585895 0.3438152918 N 0.6580224000 2 C4_1 C 1.3680336665 -0.1108146794 0.2118665330 C3 -0.0094750000 2 H5_1 H 1.3932987768 -0.0235309636 0.0957695524 H 0.1201610000 0 S0_1 S 1.3162896725 0.3118636256 0.4240875361 S2 -0.0456008000 3 C9_1 C 1.2188907429 0.1701216383 0.5338599163 C3 -0.4854364000 2 O0_1 O 1.3863946408 -0.3202947634 0.3134098007 O1 -0.3770620000 2 O1_1 O 1.3024294506 -0.1933982027 0.4170219779 O1 -0.3770620000 2 H4_1 H 1.3782520750 -0.2089209126 0.1899568602 H 0.1201610000 0 C11_1 C 1.2541364163 0.3828490560 0.5161885597 C3 0.0995224000 2 C0_1 C 1.1829632326 0.0623184600 0.5761634141 C2 0.5043514000 1 C10_1 C 1.2054483328 0.2956112264 0.5679201711 C3 -0.1193350000 2 C1_1 C 1.2604496976 0.5207495014 0.5306343574 C4 -0.1639421000 3 N2_1 N 1.1575078391 -0.0279616353 0.6123879766 N -0.4826460000 1 H8_1 H 1.1581792613 0.3216570495 0.6285197189 H 0.1201610000 0 H1_1 H 1.2491194051 0.5821006748 0.4747540150 H 0.0677642000 0 H2_1 H 1.3996013874 0.5142323076 0.5631698006 H 0.0677642000 0 H3_1 H 1.1375466516 0.5743885650 0.5678749424 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_957 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.2003719921 _cell_length_b 7.1027449316 _cell_length_c 21.0722486978 _cell_angle_alpha 90.0000000000 _cell_angle_beta 135.8548709324 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0544584057 0.1626810179 0.5626566704 S2 -0.0456008000 3 C8_0 C -0.1239638787 0.1992183305 0.4466769363 C3 0.4517458000 2 C11_0 C -0.1324282322 0.1179159833 0.5560292334 C3 0.0995224000 2 N0_0 N -0.1069227059 0.2385537414 0.3978955681 N -0.5066723000 2 C9_0 C -0.2052909230 0.1788631709 0.4049246003 C3 -0.4854364000 2 C1_0 C -0.1120302533 0.0742708593 0.6396333180 C4 -0.1639421000 3 C10_0 C -0.2086461549 0.1299993422 0.4679035808 C3 -0.1193350000 2 C2_0 C -0.0346765606 0.2764347579 0.4235349955 C3 0.4659746000 2 H0_0 H -0.1570014673 0.2409460958 0.3275268404 H 0.3325750000 0 C0_0 C -0.2750793994 0.2126716437 0.3114348904 C2 0.5043514000 1 H1_0 H -0.0682035965 -0.0434241202 0.6781277031 H 0.0677642000 0 H2_0 H -0.1684904124 0.0331218724 0.6204152603 H 0.0677642000 0 H3_0 H -0.0852528721 0.1963040514 0.6856227215 H 0.0677642000 0 H8_0 H -0.2664040923 0.1032290086 0.4471109235 H 0.1201610000 0 C3_0 C -0.0361070408 0.3194348333 0.3558236921 C3 -0.3694294000 2 C7_0 C 0.0435337091 0.2761195136 0.5152109543 C3 -0.1393062000 2 N2_0 N -0.3326358509 0.2457030439 0.2340497317 N -0.4826460000 1 N1_0 N -0.1112579119 0.3268828217 0.2603937695 N 0.6580224000 2 C4_0 C 0.0377190478 0.3556812474 0.3810159316 C3 -0.0094750000 2 C6_0 C 0.1155634969 0.3098230470 0.5384109679 C3 -0.1201610000 2 H7_0 H 0.0495290133 0.2476306630 0.5704372974 H 0.1201610000 0 O0_0 O -0.1786021407 0.2764569168 0.2328531366 O1 -0.3770620000 2 O1_0 O -0.1093260642 0.3818713698 0.2055900881 O1 -0.3770620000 2 C5_0 C 0.1132714133 0.3483123061 0.4712594155 C3 -0.1201610000 2 H4_0 H 0.0338750948 0.3876498105 0.3276427337 H 0.1201610000 0 H6_0 H 0.1744894960 0.3040244866 0.6099850960 H 0.1201610000 0 H5_0 H 0.1701802845 0.3722508456 0.4897422517 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_958 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4705870786 _cell_length_b 12.0187840426 _cell_length_c 13.2128791878 _cell_angle_alpha 91.6580630893 _cell_angle_beta 82.8797207439 _cell_angle_gamma 88.8671370670 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7504093529 0.8314970800 0.5158056332 S2 -0.0456008000 3 C8_0 C 0.6408053718 0.7415687316 0.6011676079 C3 0.4517458000 2 C11_0 C 0.6733310337 0.9490377827 0.5901415005 C3 0.0995224000 2 N0_0 N 0.6495117843 0.6274026977 0.5958581588 N -0.5066723000 2 C9_0 C 0.5479502833 0.8021578925 0.6845666958 C3 -0.4854364000 2 C1_0 C 0.7191981895 1.0625778735 0.5539219444 C4 -0.1639421000 3 C10_0 C 0.5688207953 0.9197564942 0.6774017505 C3 -0.1193350000 2 C2_0 C 0.7188591976 0.5547904090 0.5181855799 C3 0.4659746000 2 H0_0 H 0.6111475016 0.5866800603 0.6627447580 H 0.3325750000 0 C0_0 C 0.4445858094 0.7463933301 0.7631300652 C2 0.5043514000 1 H1_0 H 0.8658627634 1.0744890458 0.5416398005 H 0.0677642000 0 H2_0 H 0.6595936265 1.1248195179 0.6112836240 H 0.0677642000 0 H3_0 H 0.6657080464 1.0786545826 0.4816493625 H 0.0677642000 0 H8_0 H 0.5066097768 0.9800934009 0.7347731387 H 0.1201610000 0 C3_0 C 0.7625158037 0.4418493428 0.5391034770 C3 -0.3694294000 2 C7_0 C 0.7528782362 0.5867825433 0.4157384105 C3 -0.1393062000 2 N2_0 N 0.3581055299 0.6934409224 0.8231974577 N -0.4826460000 1 N1_0 N 0.7380078637 0.4002205340 0.6406078226 N 0.6580224000 2 C4_0 C 0.8401466204 0.3680074600 0.4609332416 C3 -0.0094750000 2 C6_0 C 0.8287061173 0.5124684067 0.3397112769 C3 -0.1201610000 2 H7_0 H 0.7144019529 0.6702438995 0.3951524166 H 0.1201610000 0 O0_0 O 0.6392886566 0.4562343521 0.7096520220 O1 -0.3770620000 2 O1_0 O 0.8148492507 0.3115860774 0.6584375488 O1 -0.3770620000 2 C5_0 C 0.8743549915 0.4025416546 0.3616934461 C3 -0.1201610000 2 H4_0 H 0.8727521572 0.2836592533 0.4814773648 H 0.1201610000 0 H6_0 H 0.8516001072 0.5400417794 0.2614168556 H 0.1201610000 0 H5_0 H 0.9334359299 0.3448923353 0.3011826484 H 0.1201610000 0 H5_1 H 0.9387814637 0.8984325617 0.3090329202 H 0.1201610000 0 C5_1 C 0.9956608893 0.9509415065 0.2480193621 C3 -0.1201610000 2 C4_1 C 1.1206932542 0.9064810367 0.1708528225 C3 -0.0094750000 2 C6_1 C 0.9395336991 1.0628117224 0.2443393723 C3 -0.1201610000 2 C3_1 C 1.1894194300 0.9720382306 0.0893717235 C3 -0.3694294000 2 H4_1 H 1.1683520069 0.8203866422 0.1713123518 H 0.1201610000 0 C7_1 C 1.0079182500 1.1291468829 0.1655451219 C3 -0.1393062000 2 H6_1 H 0.8370457953 1.0981314951 0.3030598772 H 0.1201610000 0 N1_1 N 1.3188511593 0.9192736826 0.0125667945 N 0.6580224000 2 C2_1 C 1.1357554850 1.0866644420 0.0853636324 C3 0.4659746000 2 H7_1 H 0.9531633034 1.2132712443 0.1615389666 H 0.1201610000 0 O0_1 O 1.3872912578 0.8279508091 0.0299119687 O1 -0.3770620000 2 O1_1 O 1.3609076814 0.9676017415 -0.0709476296 O1 -0.3770620000 2 N0_1 N 1.2058998062 1.1503384532 0.0066072073 N -0.5066723000 2 C8_1 C 1.2161023429 1.2635881068 -0.0001203470 C3 0.4517458000 2 H0_1 H 1.2813141183 1.1028927180 -0.0504696169 H 0.3325750000 0 S0_1 S 1.1612492527 1.3611011970 0.0980473830 S2 -0.0456008000 3 C9_1 C 1.2896242003 1.3164014946 -0.0886217069 C3 -0.4854364000 2 C11_1 C 1.2326896429 1.4718503417 0.0224096581 C3 0.0995224000 2 C0_1 C 1.3503114611 1.2571952307 -0.1805280881 C2 0.5043514000 1 C10_1 C 1.2988813061 1.4344417186 -0.0740009685 C3 -0.1193350000 2 C1_1 C 1.2126935707 1.5883391424 0.0642266064 C4 -0.1639421000 3 N2_1 N 1.3979177171 1.2071758613 -0.2569342249 N -0.4826460000 1 H8_1 H 1.3528137613 1.4901654996 -0.1330495388 H 0.1201610000 0 H1_1 H 1.0695999054 1.6132744141 0.0830636584 H 0.0677642000 0 H2_1 H 1.2774544712 1.5992480318 0.1339244451 H 0.0677642000 0 H3_1 H 1.2743627833 1.6443879373 0.0067080928 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_959 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 42.2587700782 _cell_length_b 7.2140073895 _cell_length_c 3.9267876886 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6563885185 0.4898851342 0.6556410838 S2 -0.0456008000 3 C8_0 C -0.6467068880 0.7072771900 0.5030251673 C3 0.4517458000 2 C11_0 C -0.6957352650 0.5120334103 0.5327982230 C3 0.0995224000 2 N0_0 N -0.6179849907 0.7948331996 0.5217145392 N -0.5066723000 2 C9_0 C -0.6732338032 0.7914846586 0.3532738097 C3 -0.4854364000 2 C1_0 C -0.7194634870 0.3637188143 0.6011113491 C4 -0.1639421000 3 C10_0 C -0.7008298418 0.6784646728 0.3753548536 C3 -0.1193350000 2 C2_0 C -0.5894445191 0.7428041083 0.6561841962 C3 0.4659746000 2 H0_0 H -0.6168736273 0.9281481273 0.4225198058 H 0.3325750000 0 C0_0 C -0.6719757580 0.9654812907 0.1920897879 C2 0.5043514000 1 H1_0 H -0.7126440860 0.2316468947 0.4829339817 H 0.0677642000 0 H2_0 H -0.7423993035 0.4075634157 0.4965945329 H 0.0677642000 0 H3_0 H -0.7221693400 0.3379621329 0.8752724916 H 0.0677642000 0 H8_0 H -0.7236960742 0.7198930796 0.2742522739 H 0.1201610000 0 C3_0 C -0.5630962083 0.8683129483 0.6428413882 C3 -0.3694294000 2 C7_0 C -0.5840482805 0.5688182763 0.8111854986 C3 -0.1393062000 2 N2_0 N -0.6705698227 1.1088780680 0.0526802071 N -0.4826460000 1 N1_0 N -0.5648518163 1.0465740961 0.4823433781 N 0.6580224000 2 C4_0 C -0.5336427854 0.8184085197 0.7814232626 C3 -0.0094750000 2 C6_0 C -0.5548638382 0.5227559221 0.9475230172 C3 -0.1201610000 2 H7_0 H -0.6029760794 0.4670240756 0.8254288733 H 0.1201610000 0 O0_0 O -0.5907919555 1.1008048612 0.3535739407 O1 -0.3770620000 2 O1_0 O -0.5406289250 1.1453127541 0.4679259559 O1 -0.3770620000 2 C5_0 C -0.5294090592 0.6478692071 0.9340633498 C3 -0.1201610000 2 H4_0 H -0.5143176677 0.9174031819 0.7657016191 H 0.1201610000 0 H6_0 H -0.5519493181 0.3879629427 1.0690520638 H 0.1201610000 0 H5_0 H -0.5065171835 0.6123564331 1.0430597489 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_960 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9741042926 _cell_length_b 20.4861507717 _cell_length_c 15.1435509067 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.4189682538 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0491488276 0.6349235706 0.2700921819 S2 -0.0456008000 3 C8_0 C -0.0132423491 0.6411019167 0.1600882529 C3 0.4517458000 2 C11_0 C 0.0264211405 0.5551992307 0.2796353928 C3 0.0995224000 2 N0_0 N -0.0528445131 0.6927013670 0.1040492990 N -0.5066723000 2 C9_0 C 0.0548451338 0.5824221824 0.1319979932 C3 -0.4854364000 2 C1_0 C 0.0304823404 0.5203791724 0.3664369035 C4 -0.1639421000 3 C10_0 C 0.0758942428 0.5342869036 0.2007575162 C3 -0.1193350000 2 C2_0 C -0.1313301586 0.7509805657 0.1169360244 C3 0.4659746000 2 H0_0 H -0.0398074403 0.6852754992 0.0375941831 H 0.3325750000 0 C0_0 C 0.0905151489 0.5736841861 0.0438328415 C2 0.5043514000 1 H1_0 H -0.0950938227 0.5189396832 0.3899685157 H 0.0677642000 0 H2_0 H 0.1191211390 0.5437609274 0.4178240554 H 0.0677642000 0 H3_0 H 0.0723193806 0.4698912836 0.3586705000 H 0.0677642000 0 H8_0 H 0.1247304458 0.4856007371 0.1907193522 H 0.1201610000 0 C3_0 C -0.2048595651 0.7884081371 0.0424061984 C3 -0.3694294000 2 C7_0 C -0.1484818109 0.7763350844 0.2020039621 C3 -0.1393062000 2 N2_0 N 0.1181238275 0.5688592329 -0.0303160388 N -0.4826460000 1 N1_0 N -0.2052551424 0.7662054302 -0.0474043575 N 0.6580224000 2 C4_0 C -0.2904144470 0.8471881400 0.0545685045 C3 -0.0094750000 2 C6_0 C -0.2328644299 0.8343501140 0.2125599667 C3 -0.1201610000 2 H7_0 H -0.0926253430 0.7510932627 0.2612160786 H 0.1201610000 0 O0_0 O -0.2974086284 0.7938321551 -0.1079994021 O1 -0.3770620000 2 O1_0 O -0.1128436108 0.7181517324 -0.0636854434 O1 -0.3770620000 2 C5_0 C -0.3048694557 0.8704683724 0.1390420654 C3 -0.1201610000 2 H4_0 H -0.3467923642 0.8730606974 -0.0041660222 H 0.1201610000 0 H6_0 H -0.2422171392 0.8514254312 0.2799736981 H 0.1201610000 0 H5_0 H -0.3738519716 0.9155422462 0.1477963241 H 0.1201610000 0 N1_1 N 0.2975220514 0.6931688559 0.4117012246 N 0.6580224000 2 O0_1 O 0.2388924009 0.7106833390 0.4809530822 O1 -0.3770620000 2 O1_1 O 0.3514124227 0.6356019201 0.4030818278 O1 -0.3770620000 2 C3_1 C 0.3014349169 0.7388309936 0.3399262844 C3 -0.3694294000 2 C2_1 C 0.3577647394 0.7212286049 0.2563451107 C3 0.4659746000 2 C4_1 C 0.2429742736 0.8022295632 0.3542254024 C3 -0.0094750000 2 N0_1 N 0.4188956705 0.6597711885 0.2441822854 N -0.5066723000 2 C7_1 C 0.3455035055 0.7697877694 0.1898253900 C3 -0.1393062000 2 C5_1 C 0.2363647062 0.8488942785 0.2880249489 C3 -0.1201610000 2 H4_1 H 0.2011293508 0.8134181721 0.4183109951 H 0.1201610000 0 C8_1 C 0.4827296357 0.6308543132 0.1737521988 C3 0.4517458000 2 H0_1 H 0.4185989979 0.6319691404 0.3015058302 H 0.3325750000 0 C6_1 C 0.2865925317 0.8319075026 0.2051023152 C3 -0.1201610000 2 H7_1 H 0.3823277999 0.7592103330 0.1244231401 H 0.1201610000 0 H5_1 H 0.1901211392 0.8976500708 0.3006542711 H 0.1201610000 0 S0_1 S 0.4865208707 0.6622005275 0.0680270618 S2 -0.0456008000 3 C9_1 C 0.5543040319 0.5680740091 0.1783514676 C3 -0.4854364000 2 H6_1 H 0.2806306916 0.8676199935 0.1514577734 H 0.1201610000 0 C11_1 C 0.5848243740 0.5933270606 0.0305225283 C3 0.0995224000 2 C0_1 C 0.5671901323 0.5301576996 0.2564347367 C2 0.5043514000 1 C10_1 C 0.6127712393 0.5480173210 0.0968088315 C3 -0.1193350000 2 C1_1 C 0.6288107155 0.5896834019 -0.0625202277 C4 -0.1639421000 3 N2_1 N 0.5767639942 0.4992127094 0.3219454263 N -0.4826460000 1 H8_1 H 0.6762387534 0.5017717850 0.0882318162 H 0.1201610000 0 H1_1 H 0.5184424128 0.5982457815 -0.1114793512 H 0.0677642000 0 H2_1 H 0.7256383320 0.6257298391 -0.0748879640 H 0.0677642000 0 H3_1 H 0.6784640780 0.5408827178 -0.0739147181 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_961 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9720490609 _cell_length_b 12.3143449617 _cell_length_c 13.4601113791 _cell_angle_alpha 109.4812121395 _cell_angle_beta 96.8487221644 _cell_angle_gamma 75.1502080764 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5802426400 0.3889920133 0.1462008373 S2 -0.0456008000 3 C8_0 C 0.4886574578 0.4683757698 0.2668485350 C3 0.4517458000 2 C11_0 C 0.5655497273 0.2543702785 0.1551410997 C3 0.0995224000 2 N0_0 N 0.4568359030 0.5884596864 0.3146065920 N -0.5066723000 2 C9_0 C 0.4488406247 0.3909184227 0.3122962924 C3 -0.4854364000 2 C1_0 C 0.6230289956 0.1431074530 0.0665994622 C4 -0.1639421000 3 C10_0 C 0.4946032538 0.2699440537 0.2480367729 C3 -0.1193350000 2 C2_0 C 0.4800513717 0.6781495625 0.2829798866 C3 0.4659746000 2 H0_0 H 0.4089759896 0.6203861468 0.3898445365 H 0.3325750000 0 C0_0 C 0.3659990901 0.4298125911 0.4088785677 C2 0.5043514000 1 H1_0 H 0.5151040828 0.1230905451 0.0098406938 H 0.0677642000 0 H2_0 H 0.6733722877 0.0681961469 0.0969886938 H 0.0677642000 0 H3_0 H 0.7265284772 0.1492671126 0.0231557028 H 0.0677642000 0 H8_0 H 0.4742862871 0.1977973493 0.2712364662 H 0.1201610000 0 C3_0 C 0.4317031224 0.7989793346 0.3497574781 C3 -0.3694294000 2 C7_0 C 0.5519756749 0.6590642916 0.1858415684 C3 -0.1393062000 2 N2_0 N 0.2933319426 0.4622561943 0.4879082757 N -0.4826460000 1 N1_0 N 0.3599091113 0.8315993003 0.4509663851 N 0.6580224000 2 C4_0 C 0.4563859537 0.8920758080 0.3187321345 C3 -0.0094750000 2 C6_0 C 0.5766034858 0.7517460573 0.1576545929 C3 -0.1201610000 2 H7_0 H 0.5926708479 0.5700767352 0.1315129730 H 0.1201610000 0 O0_0 O 0.3421577097 0.7513850167 0.4857791129 O1 -0.3770620000 2 O1_0 O 0.3165609684 0.9385835650 0.5040235231 O1 -0.3770620000 2 C5_0 C 0.5286933783 0.8694001357 0.2237479361 C3 -0.1201610000 2 H4_0 H 0.4211093686 0.9812909674 0.3734834578 H 0.1201610000 0 H6_0 H 0.6379041833 0.7316944364 0.0835931028 H 0.1201610000 0 H5_0 H 0.5531366518 0.9409099545 0.2012795759 H 0.1201610000 0 O0_1 O 0.1769428544 0.4539840047 0.0391299041 O1 -0.3770620000 2 N1_1 N 0.1417020616 0.5627570205 0.0941251572 N 0.6580224000 2 O1_1 O 0.1812146394 0.6385541271 0.0650616819 O1 -0.3770620000 2 C3_1 C 0.0564709456 0.5980578128 0.1918431015 C3 -0.3694294000 2 C2_1 C 0.0145225231 0.5149103004 0.2328560522 C3 0.4659746000 2 C4_1 C 0.0170620437 0.7198608613 0.2474662327 C3 -0.0094750000 2 N0_1 N 0.0524971315 0.3965332071 0.1771791096 N -0.5066723000 2 C7_1 C -0.0659355465 0.5614467500 0.3309280088 C3 -0.1393062000 2 C5_1 C -0.0607528431 0.7622539118 0.3436611331 C3 -0.1201610000 2 H4_1 H 0.0477114828 0.7786036753 0.2109029207 H 0.1201610000 0 C8_1 C 0.0411285808 0.2988849809 0.2007300297 C3 0.4517458000 2 H0_1 H 0.1046483143 0.3813392222 0.1054712273 H 0.3325750000 0 C6_1 C -0.1016760866 0.6816549302 0.3847117727 C3 -0.1201610000 2 H7_1 H -0.1049322053 0.5042997629 0.3659657687 H 0.1201610000 0 H5_1 H -0.0930585154 0.8568755998 0.3858049643 H 0.1201610000 0 S0_1 S -0.0119738807 0.2931869222 0.3193939763 S2 -0.0456008000 3 C9_1 C 0.0802440409 0.1841973591 0.1279983649 C3 -0.4854364000 2 H6_1 H -0.1652912813 0.7125681472 0.4597556981 H 0.1201610000 0 C11_1 C 0.0194028916 0.1397229569 0.2736660026 C3 0.0995224000 2 C0_1 C 0.1251293485 0.1609333482 0.0238052900 C2 0.5043514000 1 C10_1 C 0.0682176438 0.0951654671 0.1712218467 C3 -0.1193350000 2 C1_1 C -0.0103211592 0.0744453640 0.3429477752 C4 -0.1639421000 3 N2_1 N 0.1625833152 0.1397591121 -0.0634244003 N -0.4826460000 1 H8_1 H 0.0915698656 0.0013684751 0.1266765471 H 0.1201610000 0 H1_1 H -0.1333683717 0.1157474356 0.3834337658 H 0.0677642000 0 H2_1 H 0.0940218620 0.0688794645 0.4037056176 H 0.0677642000 0 H3_1 H -0.0147218270 -0.0161391887 0.2941188414 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_962 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1562672865 _cell_length_b 22.0695330336 _cell_length_c 7.4353190174 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.1736394350 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8572515972 0.7878396650 -0.9684316846 S2 -0.0456008000 3 C8_0 C -0.6460044842 0.7652548257 -1.1469458421 C3 0.4517458000 2 C11_0 C -0.7999663189 0.8641456807 -1.0033337495 C3 0.0995224000 2 N0_0 N -0.5853272547 0.7070082454 -1.2007902169 N -0.5066723000 2 C9_0 C -0.5362461046 0.8161170807 -1.2333580454 C3 -0.4854364000 2 C1_0 C -0.9344962189 0.9115235252 -0.8869483065 C4 -0.1639421000 3 C10_0 C -0.6259401163 0.8716792395 -1.1483574678 C3 -0.1193350000 2 C2_0 C -0.6623569759 0.6520227399 -1.1256269202 C3 0.4659746000 2 H0_0 H -0.4548544270 0.7019491786 -1.3145087887 H 0.3325750000 0 C0_0 C -0.3592327055 0.8121571172 -1.3901254537 C2 0.5043514000 1 H1_0 H -1.0338238355 0.9196891573 -0.9475330360 H 0.0677642000 0 H2_0 H -0.8627730895 0.9542013115 -0.8949010272 H 0.0677642000 0 H3_0 H -1.0109292783 0.8979881679 -0.7300652284 H 0.0677642000 0 H8_0 H -0.5628488843 0.9159126141 -1.1945166031 H 0.1201610000 0 C3_0 C -0.5633218157 0.5971236863 -1.2077209690 C3 -0.3694294000 2 C7_0 C -0.8387951037 0.6454522194 -0.9675235727 C3 -0.1393062000 2 N2_0 N -0.2141103252 0.8087851356 -1.5243146931 N -0.4826460000 1 N1_0 N -0.3896415139 0.5965080978 -1.3779620939 N 0.6580224000 2 C4_0 C -0.6372956846 0.5404533946 -1.1261916823 C3 -0.0094750000 2 C6_0 C -0.9093644142 0.5892480842 -0.8906992534 C3 -0.1201610000 2 H7_0 H -0.9233767438 0.6850410867 -0.9037006923 H 0.1201610000 0 O0_0 O -0.3183828443 0.5468303376 -1.4527503330 O1 -0.3770620000 2 O1_0 O -0.3106989752 0.6461073195 -1.4519145333 O1 -0.3770620000 2 C5_0 C -0.8075805051 0.5360801078 -0.9675927590 C3 -0.1201610000 2 H4_0 H -0.5555400269 0.5005829803 -1.1938113650 H 0.1201610000 0 H6_0 H -1.0459488890 0.5867606234 -0.7681751214 H 0.1201610000 0 H5_0 H -0.8628777654 0.4920008356 -0.9050701187 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_963 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4994351400 _cell_length_b 10.4414774436 _cell_length_c 14.2396662428 _cell_angle_alpha 71.6820782903 _cell_angle_beta 90.1700402881 _cell_angle_gamma 94.1074100121 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6048262505 0.2663149943 0.5086212968 S2 -0.0456008000 3 C8_0 C 0.7650394261 0.1718057698 0.5460754305 C3 0.4517458000 2 C11_0 C 0.7205298025 0.4104186954 0.4429486416 C3 0.0995224000 2 N0_0 N 0.7632382677 0.0400304941 0.6051611860 N -0.5066723000 2 C9_0 C 0.9047637043 0.2513576719 0.5077048733 C3 -0.4854364000 2 C1_0 C 0.6432826559 0.5351342410 0.3867691554 C4 -0.1639421000 3 C10_0 C 0.8769748197 0.3862476387 0.4493240650 C3 -0.1193350000 2 C2_0 C 0.6416375395 -0.0536611226 0.6481828294 C3 0.4659746000 2 H0_0 H 0.8714175010 -0.0009293345 0.6206725791 H 0.3325750000 0 C0_0 C 1.0556508354 0.2026262003 0.5268214151 C2 0.5043514000 1 H1_0 H 0.6455084085 0.5497601514 0.3067889434 H 0.0677642000 0 H2_0 H 0.7020083403 0.6257560452 0.3988835947 H 0.0677642000 0 H3_0 H 0.5188666145 0.5294216975 0.4091785128 H 0.0677642000 0 H8_0 H 0.9717033699 0.4610808284 0.4131971576 H 0.1201610000 0 C3_0 C 0.6734220903 -0.1905839734 0.7014111275 C3 -0.3694294000 2 C7_0 C 0.4819254589 -0.0231499307 0.6429055004 C3 -0.1393062000 2 N2_0 N 1.1813928444 0.1624355356 0.5433453911 N -0.4826460000 1 N1_0 N 0.8302421592 -0.2352874886 0.7127520105 N 0.6580224000 2 C4_0 C 0.5498543100 -0.2882708601 0.7444847332 C3 -0.0094750000 2 C6_0 C 0.3621635944 -0.1203772137 0.6870058015 C3 -0.1201610000 2 H7_0 H 0.4482988650 0.0780961640 0.6039068344 H 0.1201610000 0 O0_0 O 0.8492308236 -0.3582469412 0.7504282445 O1 -0.3770620000 2 O1_0 O 0.9471367693 -0.1489056436 0.6847907928 O1 -0.3770620000 2 C5_0 C 0.3952928947 -0.2539840217 0.7379185495 C3 -0.1201610000 2 H4_0 H 0.5784411222 -0.3913544473 0.7828875469 H 0.1201610000 0 H6_0 H 0.2407379669 -0.0920680754 0.6806748863 H 0.1201610000 0 H5_0 H 0.3002997810 -0.3305216539 0.7709200884 H 0.1201610000 0 H5_1 H 0.8116654511 0.4103477974 0.6991152404 H 0.1201610000 0 C5_1 C 0.8079759494 0.3037327349 0.7426791062 C3 -0.1201610000 2 C4_1 C 0.6654384867 0.2337372496 0.7786481063 C3 -0.0094750000 2 C6_1 C 0.9470521172 0.2361908155 0.7650583069 C3 -0.1201610000 2 C3_1 C 0.6588912135 0.0973782543 0.8377941300 C3 -0.3694294000 2 H4_1 H 0.5548688314 0.2820526859 0.7644058974 H 0.1201610000 0 C7_1 C 0.9438359275 0.1021103218 0.8237586741 C3 -0.1393062000 2 H6_1 H 1.0610864765 0.2892143934 0.7374517824 H 0.1201610000 0 N1_1 N 0.5045901175 0.0340599202 0.8706839087 N 0.6580224000 2 C2_1 C 0.8004229222 0.0278236451 0.8636832121 C3 0.4659746000 2 H7_1 H 1.0553330464 0.0555586244 0.8406224155 H 0.1201610000 0 O0_1 O 0.3863876594 0.0980508856 0.8419011288 O1 -0.3770620000 2 O1_1 O 0.4917747636 -0.0869466960 0.9286475977 O1 -0.3770620000 2 N0_1 N 0.7924070969 -0.1036431580 0.9246836008 N -0.5066723000 2 C8_1 C 0.9067103452 -0.1916650715 0.9614365978 C3 0.4517458000 2 H0_1 H 0.6771855647 -0.1370454962 0.9486941500 H 0.3325750000 0 S0_1 S 1.1016854681 -0.1733140525 0.9222498324 S2 -0.0456008000 3 C9_1 C 0.8777403483 -0.3148461048 1.0376876082 C3 -0.4854364000 2 C11_1 C 1.1441899901 -0.3279455898 1.0055667748 C3 0.0995224000 2 C0_1 C 0.7344735661 -0.3587823853 1.0908384675 C2 0.5043514000 1 C10_1 C 1.0134934955 -0.3907414526 1.0612177531 C3 -0.1193350000 2 C1_1 C 1.3060177759 -0.3751448079 1.0137608425 C4 -0.1639421000 3 N2_1 N 0.6193240941 -0.4003164241 1.1389883274 N -0.4826460000 1 H8_1 H 1.0140495294 -0.4880963012 1.1189162311 H 0.1201610000 0 H1_1 H 1.3608579772 -0.3638573473 0.9417091751 H 0.0677642000 0 H2_1 H 1.3843138436 -0.3192488565 1.0510247540 H 0.0677642000 0 H3_1 H 1.3006597539 -0.4822702612 1.0583474908 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_964 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.7031962647 _cell_length_b 3.8701625348 _cell_length_c 30.8198767845 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.8021246190 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6623411168 0.3703618528 0.2245086219 S2 -0.0456008000 3 C8_0 C -0.6502844318 0.2345669157 0.2790543369 C3 0.4517458000 2 C11_0 C -0.7034681736 0.2280205078 0.2196201609 C3 0.0995224000 2 N0_0 N -0.6194385721 0.2783111975 0.3072472881 N -0.5066723000 2 C9_0 C -0.6774392491 0.0768402309 0.2926208617 C3 -0.4854364000 2 C1_0 C -0.7289821395 0.2752779551 0.1771634391 C4 -0.1639421000 3 C10_0 C -0.7074507716 0.0774332706 0.2583053048 C3 -0.1193350000 2 C2_0 C -0.5902306790 0.4251905091 0.3010793514 C3 0.4659746000 2 H0_0 H -0.6173123630 0.2046056588 0.3401259917 H 0.3325750000 0 C0_0 C -0.6743454232 -0.0733588752 0.3349226925 C2 0.5043514000 1 H1_0 H -0.7345404585 0.5495033414 0.1697687244 H 0.0677642000 0 H2_0 H -0.7525255040 0.1446209364 0.1792875619 H 0.0677642000 0 H3_0 H -0.7199251816 0.1663880574 0.1490481394 H 0.0677642000 0 H8_0 H -0.7310729006 -0.0353316204 0.2622736565 H 0.1201610000 0 C3_0 C -0.5623878591 0.4739169156 0.3383171945 C3 -0.3694294000 2 C7_0 C -0.5855587508 0.5352248850 0.2591478960 C3 -0.1393062000 2 N2_0 N -0.6710621381 -0.2043885898 0.3699183644 N -0.4826460000 1 N1_0 N -0.5632347352 0.3687828800 0.3827226454 N 0.6580224000 2 C4_0 C -0.5323355959 0.6262840972 0.3325457380 C3 -0.0094750000 2 C6_0 C -0.5558234282 0.6884848066 0.2543749428 C3 -0.1201610000 2 H7_0 H -0.6052014630 0.4946815614 0.2293484444 H 0.1201610000 0 O0_0 O -0.5388459402 0.4366149532 0.4139457026 O1 -0.3770620000 2 O1_0 O -0.5886848622 0.2051749129 0.3894079924 O1 -0.3770620000 2 C5_0 C -0.5288681766 0.7359141377 0.2912016019 C3 -0.1201610000 2 H4_0 H -0.5118750654 0.6505154008 0.3617208351 H 0.1201610000 0 H6_0 H -0.5536869052 0.7687643562 0.2212228511 H 0.1201610000 0 H5_0 H -0.5054669913 0.8567146280 0.2877209775 H 0.1201610000 0 N2_1 N -0.6768618559 0.7934465149 0.1310231501 N -0.4826460000 1 C0_1 C -0.6777199520 0.7768360502 0.0928318099 C2 0.5043514000 1 C9_1 C -0.6786390341 0.7527791213 0.0470275162 C3 -0.4854364000 2 C8_1 C -0.6520644313 0.6134635920 0.0303131752 C3 0.4517458000 2 C10_1 C -0.7063254321 0.8600100028 0.0126324749 C3 -0.1193350000 2 S0_1 S -0.6620568734 0.6200775838 -0.0271670723 S2 -0.0456008000 3 N0_1 N -0.6227800006 0.4999487342 0.0576565296 N -0.5066723000 2 C11_1 C -0.7014629613 0.8023280934 -0.0292825547 C3 0.0995224000 2 H8_1 H -0.7290626362 0.9766911588 0.0191555416 H 0.1201610000 0 C2_1 C -0.5947666820 0.3402942460 0.0492267285 C3 0.4659746000 2 H0_1 H -0.6203131524 0.5383427504 0.0916006197 H 0.3325750000 0 C1_1 C -0.7247535309 0.8782360458 -0.0728042271 C4 -0.1639421000 3 C3_1 C -0.5671833604 0.2545266660 0.0854555513 C3 -0.3694294000 2 C7_1 C -0.5912486598 0.2504434804 0.0060744396 C3 -0.1393062000 2 H1_1 H -0.7326249386 0.6418960620 -0.0921321170 H 0.0677642000 0 H2_1 H -0.7127145583 1.0459726698 -0.0934951197 H 0.0677642000 0 H3_1 H -0.7474734910 1.0061324421 -0.0670434241 H 0.0677642000 0 N1_1 N -0.5675148351 0.3229503873 0.1311379759 N 0.6580224000 2 C4_1 C -0.5379961403 0.0973962128 0.0773936545 C3 -0.0094750000 2 C6_1 C -0.5624629250 0.0898644882 -0.0009851203 C3 -0.1201610000 2 H7_1 H -0.6114726076 0.3047054468 -0.0226450271 H 0.1201610000 0 O0_1 O -0.5433065743 0.2266288160 0.1609903712 O1 -0.3770620000 2 O1_1 O -0.5923832632 0.4813536492 0.1403674218 O1 -0.3770620000 2 C5_1 C -0.5353773276 0.0148583411 0.0347485787 C3 -0.1201610000 2 H4_1 H -0.5175408366 0.0461485227 0.1058580709 H 0.1201610000 0 H6_1 H -0.5612499760 0.0201842011 -0.0348453601 H 0.1201610000 0 H5_1 H -0.5126976171 -0.1106793788 0.0293328348 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_965 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.2226293966 _cell_length_b 7.2006982721 _cell_length_c 23.0420569013 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7849775120 0.5348643562 0.7376042254 S2 -0.0456008000 3 C8_0 C -0.8678544016 0.5295707411 0.7922749575 C3 0.4517458000 2 C11_0 C -0.8621706793 0.4437602127 0.6864665580 C3 0.0995224000 2 N0_0 N -0.8576905747 0.5911087949 0.8482991204 N -0.5066723000 2 C9_0 C -0.9530649793 0.4583571432 0.7710596789 C3 -0.4854364000 2 C1_0 C -0.8321038139 0.4148585288 0.6251662786 C4 -0.1639421000 3 C10_0 C -0.9482439154 0.4111409894 0.7109685702 C3 -0.1193350000 2 C2_0 C -0.7798834187 0.6274607626 0.8814588606 C3 0.4659746000 2 H0_0 H -0.9185552532 0.6028735831 0.8729582662 H 0.3325750000 0 C0_0 C -1.0325956637 0.4357060463 0.8067866993 C2 0.5043514000 1 H1_0 H -0.8779753370 0.3108496221 0.6048968216 H 0.0677642000 0 H2_0 H -0.7587517045 0.3682312422 0.6224965072 H 0.0677642000 0 H3_0 H -0.8380105709 0.5443231612 0.6000385886 H 0.0677642000 0 H8_0 H -1.0072830958 0.3536575382 0.6869971390 H 0.1201610000 0 C3_0 C -0.7908255760 0.6859778852 0.9405927023 C3 -0.3694294000 2 C7_0 C -0.6867696795 0.6079179823 0.8608545146 C3 -0.1393062000 2 N2_0 N -1.0974881942 0.4188390715 0.8376656842 N -0.4826460000 1 N1_0 N -0.8812951876 0.7080186912 0.9675902036 N 0.6580224000 2 C4_0 C -0.7120442652 0.7242539332 0.9753281827 C3 -0.0094750000 2 C6_0 C -0.6101498689 0.6449505951 0.8961634563 C3 -0.1201610000 2 H7_0 H -0.6747967187 0.5610937990 0.8165742252 H 0.1201610000 0 O0_0 O -0.9551128275 0.6775669301 0.9380088530 O1 -0.3770620000 2 O1_0 O -0.8859522408 0.7564373796 1.0192981763 O1 -0.3770620000 2 C5_0 C -0.6219735294 0.7046717128 0.9537314580 C3 -0.1201610000 2 H4_0 H -0.7245806601 0.7696307188 1.0196490923 H 0.1201610000 0 H6_0 H -0.5393504465 0.6287084074 0.8787646924 H 0.1201610000 0 H5_0 H -0.5611232825 0.7349376501 0.9807532326 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_966 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5155341293 _cell_length_b 20.4697525384 _cell_length_c 7.4325158767 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.3885060015 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3259641816 0.0782651393 -0.8511972717 S2 -0.0456008000 3 C8_0 C -0.1425543151 0.0911808845 -1.0500907274 C3 0.4517458000 2 C11_0 C -0.3315513720 -0.0043673834 -0.9031612163 C3 0.0995224000 2 N0_0 N -0.0475200941 0.1473398739 -1.0952985090 N -0.5066723000 2 C9_0 C -0.0901466597 0.0328968786 -1.1536606817 C3 -0.4854364000 2 C1_0 C -0.4663240755 -0.0474071869 -0.7721700228 C4 -0.1639421000 3 C10_0 C -0.1988015817 -0.0208469615 -1.0679377380 C3 -0.1193350000 2 C2_0 C -0.0935217684 0.2115592144 -1.0603395423 C3 0.4659746000 2 H0_0 H 0.0799866597 0.1424261963 -1.1767280271 H 0.3325750000 0 C0_0 C 0.0563946346 0.0307734483 -1.3228427930 C2 0.5043514000 1 H1_0 H -0.5905619838 -0.0237070759 -0.7230156766 H 0.0677642000 0 H2_0 H -0.4388014083 -0.0602224841 -0.6428915602 H 0.0677642000 0 H3_0 H -0.4711279675 -0.0927940375 -0.8485542564 H 0.0677642000 0 H8_0 H -0.1800457594 -0.0699136527 -1.1281067185 H 0.1201610000 0 C3_0 C 0.0317510817 0.2621719856 -1.1198744223 C3 -0.3694294000 2 C7_0 C -0.2633620810 0.2314908664 -0.9701125020 C3 -0.1393062000 2 N2_0 N 0.1788618519 0.0321028950 -1.4629230793 N -0.4826460000 1 N1_0 N 0.2079039362 0.2491167120 -1.2230941285 N 0.6580224000 2 C4_0 C -0.0144657191 0.3281357824 -1.0820592974 C3 -0.0094750000 2 C6_0 C -0.3064756653 0.2967697857 -0.9382440828 C3 -0.1201610000 2 H7_0 H -0.3641197005 0.1953291282 -0.9286377701 H 0.1201610000 0 O0_0 O 0.3093162575 0.2955636957 -1.2755582349 O1 -0.3770620000 2 O1_0 O 0.2566621315 0.1903000220 -1.2600156713 O1 -0.3770620000 2 C5_0 C -0.1817807931 0.3457490175 -0.9921286390 C3 -0.1201610000 2 H4_0 H 0.0859205539 0.3643840453 -1.1235005377 H 0.1201610000 0 H6_0 H -0.4400079037 0.3093696129 -0.8720742659 H 0.1201610000 0 H5_0 H -0.2154931113 0.3970723641 -0.9649335796 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_967 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.3615772517 _cell_length_b 7.5350764151 _cell_length_c 22.9819192953 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.9885751678 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1688319701 0.1171967476 -0.8179318607 S2 -0.0456008000 3 C8_0 C 0.2886567704 0.1180458891 -0.8480429056 C3 0.4517458000 2 C11_0 C 0.1877279079 0.1661669548 -0.7471169130 C3 0.0995224000 2 N0_0 N 0.3293649536 0.0973122339 -0.9065492186 N -0.5066723000 2 C9_0 C 0.3411755131 0.1564561168 -0.8039142372 C3 -0.4854364000 2 C1_0 C 0.1047488008 0.1836374248 -0.6973375915 C4 -0.1639421000 3 C10_0 C 0.2825141496 0.1824335827 -0.7468100430 C3 -0.1193350000 2 C2_0 C 0.2916628423 0.0518719101 -0.9548908587 C3 0.4659746000 2 H0_0 H 0.3995964707 0.1363061104 -0.9190293057 H 0.3325750000 0 C0_0 C 0.4407881598 0.1744211550 -0.8170660114 C2 0.5043514000 1 H1_0 H 0.0521794756 0.2789929993 -0.7075556907 H 0.0677642000 0 H2_0 H 0.1278581684 0.2329460579 -0.6575321394 H 0.0677642000 0 H3_0 H 0.0678744181 0.0565858751 -0.6861466396 H 0.0677642000 0 H8_0 H 0.3117890150 0.2118442307 -0.7075306085 H 0.1201610000 0 C3_0 C 0.3455542797 0.0781574763 -1.0135838220 C3 -0.3694294000 2 C7_0 C 0.2002210710 -0.0219844058 -0.9503607904 C3 -0.1393062000 2 N2_0 N 0.5233134059 0.1916688498 -0.8298175754 N -0.4826460000 1 N1_0 N 0.4374614002 0.1580423611 -1.0243636795 N 0.6580224000 2 C4_0 C 0.3085751933 0.0309311594 -1.0637843576 C3 -0.0094750000 2 C6_0 C 0.1641329569 -0.0639149315 -1.0003378007 C3 -0.1201610000 2 H7_0 H 0.1576101670 -0.0514780879 -0.9069808036 H 0.1201610000 0 O0_0 O 0.4770696197 0.1908335286 -0.9805672708 O1 -0.3770620000 2 O1_0 O 0.4771042094 0.1956387957 -1.0758805623 O1 -0.3770620000 2 C5_0 C 0.2180956434 -0.0375462376 -1.0574332258 C3 -0.1201610000 2 H4_0 H 0.3536158883 0.0493049916 -1.1071116547 H 0.1201610000 0 H6_0 H 0.0936925626 -0.1226034325 -0.9949759058 H 0.1201610000 0 H5_0 H 0.1890791232 -0.0724228728 -1.0963274078 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_968 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6291627105 _cell_length_b 44.1723194201 _cell_length_c 7.9485600786 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.2175033498 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7793690405 0.5546555812 0.2446012632 S2 -0.0456008000 3 C8_0 C -0.6693366188 0.5553625032 0.4863059627 C3 0.4517458000 2 C11_0 C -0.7049989969 0.5912107560 0.2281757824 C3 0.0995224000 2 N0_0 N -0.6754165925 0.5329040480 0.6024280197 N -0.5066723000 2 C9_0 C -0.5755934944 0.5832817872 0.5518208994 C3 -0.4854364000 2 C1_0 C -0.7595170279 0.6047118184 0.0396028157 C4 -0.1639421000 3 C10_0 C -0.5988373042 0.6034207865 0.4023999168 C3 -0.1193350000 2 C2_0 C -0.7329883821 0.5032316319 0.5677222006 C3 0.4659746000 2 H0_0 H -0.6386405638 0.5387397708 0.7401806747 H 0.3325750000 0 C0_0 C -0.4596540067 0.5887755537 0.7443189894 C2 0.5043514000 1 H1_0 H -0.6814493314 0.6260977804 0.0530735594 H 0.0677642000 0 H2_0 H -0.9176528217 0.6091543126 -0.0349899985 H 0.0677642000 0 H3_0 H -0.7205869394 0.5897164834 -0.0489104011 H 0.0677642000 0 H8_0 H -0.5357529407 0.6260011126 0.4250655598 H 0.1201610000 0 C3_0 C -0.7521444137 0.4853232810 0.7091418993 C3 -0.3694294000 2 C7_0 C -0.7748567575 0.4886985914 0.3958610784 C3 -0.1393062000 2 N2_0 N -0.3591515343 0.5919817166 0.9049809299 N -0.4826460000 1 N1_0 N -0.7304422377 0.4979634564 0.8832141654 N 0.6580224000 2 C4_0 C -0.7990504962 0.4543678592 0.6805683658 C3 -0.0094750000 2 C6_0 C -0.8281207913 0.4584742896 0.3677297125 C3 -0.1201610000 2 H7_0 H -0.7605390801 0.5007513636 0.2832557726 H 0.1201610000 0 O0_0 O -0.6687071219 0.5249427287 0.9247706108 O1 -0.3770620000 2 O1_0 O -0.7745343257 0.4824899424 0.9897852590 O1 -0.3770620000 2 C5_0 C -0.8380216602 0.4409345907 0.5107255156 C3 -0.1201610000 2 H4_0 H -0.8021167713 0.4415725965 0.7962494978 H 0.1201610000 0 H6_0 H -0.8574217240 0.4483407450 0.2328364176 H 0.1201610000 0 H5_0 H -0.8735508192 0.4169257781 0.4892235960 H 0.1201610000 0 H4_1 H -0.9274016889 0.6268321988 0.4794259554 H 0.1201610000 0 C4_1 C -1.0103980887 0.6471227071 0.4140197242 C3 -0.0094750000 2 C3_1 C -0.9343712632 0.6750372094 0.5012869999 C3 -0.3694294000 2 C5_1 C -1.1826279097 0.6458424579 0.2508130644 C3 -0.1201610000 2 N1_1 N -0.7592082367 0.6738764607 0.6733817684 N 0.6580224000 2 C2_1 C -1.0315355221 0.7029726905 0.4208680373 C3 0.4659746000 2 C6_1 C -1.2830613898 0.6729521754 0.1742255657 C3 -0.1201610000 2 H5_1 H -1.2389193438 0.6243519476 0.1802598612 H 0.1201610000 0 O0_1 O -0.6762057884 0.6982510594 0.7533930588 O1 -0.3770620000 2 O1_1 O -0.6900286289 0.6486952845 0.7436248607 O1 -0.3770620000 2 N0_1 N -0.9498292258 0.7299568942 0.5032825331 N -0.5066723000 2 C7_1 C -1.2099910958 0.7006460758 0.2566409880 C3 -0.1393062000 2 H6_1 H -1.4200244040 0.6724573612 0.0461085561 H 0.1201610000 0 C8_1 C -1.0046125841 0.7593990910 0.4531605471 C3 0.4517458000 2 H0_1 H -0.8174946209 0.7265786425 0.6202906750 H 0.3325750000 0 H7_1 H -1.2933098590 0.7208797015 0.1915653243 H 0.1201610000 0 S0_1 S -1.2140108149 0.7718926618 0.2653966031 S2 -0.0456008000 3 C9_1 C -0.8891052307 0.7841566488 0.5513498555 C3 -0.4854364000 2 C11_1 C -1.1470564126 0.8096996824 0.3117320478 C3 0.0995224000 2 C0_1 C -0.7147933822 0.7812565178 0.7178831461 C2 0.5043514000 1 C10_1 C -0.9719657652 0.8124601634 0.4675091887 C3 -0.1193350000 2 C1_1 C -1.2774721163 0.8341852879 0.1925465678 C4 -0.1639421000 3 N2_1 N -0.5728128374 0.7791077831 0.8596014924 N -0.4826460000 1 H8_1 H -0.9033654358 0.8341105118 0.5238237406 H 0.1201610000 0 H1_1 H -1.1908834336 0.8546250899 0.2043984926 H 0.0677642000 0 H2_1 H -1.3511523061 0.8273728386 0.0445713753 H 0.0677642000 0 H3_1 H -1.3900720280 0.8401136453 0.2378990125 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_969 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.4646697013 _cell_length_b 3.8890780328 _cell_length_c 15.1261723914 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.9222762156 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3370657076 -0.0709022500 -0.6025146488 S2 -0.0456008000 3 C8_0 C -0.3470022893 0.0396527462 -0.7037106405 C3 0.4517458000 2 C11_0 C -0.2967669985 0.0806837216 -0.6377656924 C3 0.0995224000 2 N0_0 N -0.3763871454 -0.0164664766 -0.7284550082 N -0.5066723000 2 C9_0 C -0.3197663610 0.1955265221 -0.7622562258 C3 -0.4854364000 2 C1_0 C -0.2732257431 0.0610055769 -0.5766849789 C4 -0.1639421000 3 C10_0 C -0.2914690288 0.2145625314 -0.7234992587 C3 -0.1193350000 2 C2_0 C -0.4052808369 -0.1693682026 -0.6839653535 C3 0.4659746000 2 H0_0 H -0.3776079741 0.0572969766 -0.7935796220 H 0.3325750000 0 C0_0 C -0.3212645157 0.3256166636 -0.8480222040 C2 0.5043514000 1 H1_0 H -0.2676388125 -0.2058774374 -0.5616199285 H 0.0677642000 0 H2_0 H -0.2835808279 0.1881934830 -0.5116389413 H 0.0677642000 0 H3_0 H -0.2499412061 0.1890022452 -0.6090264155 H 0.0677642000 0 H8_0 H -0.2681119980 0.3293305968 -0.7581236387 H 0.1201610000 0 C3_0 C -0.4319223629 -0.2130152597 -0.7292232138 C3 -0.3694294000 2 C7_0 C -0.4107641184 -0.2890082353 -0.5935543387 C3 -0.1393062000 2 N2_0 N -0.3231584984 0.4383139004 -0.9185374366 N -0.4826460000 1 N1_0 N -0.4309433388 -0.0803339302 -0.8184184731 N 0.6580224000 2 C4_0 C -0.4611092152 -0.3829874961 -0.6859145731 C3 -0.0094750000 2 C6_0 C -0.4398455076 -0.4542617234 -0.5520926042 C3 -0.1201610000 2 H7_0 H -0.3922412343 -0.2485151818 -0.5539595422 H 0.1201610000 0 O0_0 O -0.4557738731 -0.1116682251 -0.8513616991 O1 -0.3770620000 2 O1_0 O -0.4050599646 0.0705936688 -0.8616282833 O1 -0.3770620000 2 C5_0 C -0.4651200053 -0.5075706279 -0.5987382740 C3 -0.1201610000 2 H4_0 H -0.4803909210 -0.4121254330 -0.7232973000 H 0.1201610000 0 H6_0 H -0.4428727519 -0.5439336957 -0.4824274705 H 0.1201610000 0 H5_0 H -0.4876121399 -0.6457410795 -0.5672583003 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_970 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.4735161989 _cell_length_b 7.4403754492 _cell_length_c 21.5152428027 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4735975527 0.4069834457 0.1246083855 S2 -0.0456008000 3 C8_0 C -0.5823938156 0.3950123290 0.1069594627 C3 0.4517458000 2 C11_0 C -0.4915426043 0.5303476407 0.1919936072 C3 0.0995224000 2 N0_0 N -0.6193739613 0.3140703074 0.0564545707 N -0.5066723000 2 C9_0 C -0.6308617359 0.4820489486 0.1532426825 C3 -0.4854364000 2 C1_0 C -0.4166869662 0.5923300922 0.2299422495 C4 -0.1639421000 3 C10_0 C -0.5780614054 0.5585897574 0.2009073832 C3 -0.1193350000 2 C2_0 C -0.5847417163 0.2408321629 0.0036648456 C3 0.4659746000 2 H0_0 H -0.6861360628 0.3025461022 0.0566911698 H 0.3325750000 0 C0_0 C -0.7216558538 0.4908390818 0.1509331670 C2 0.5043514000 1 H1_0 H -0.3676224944 0.6589474140 0.2009883724 H 0.0677642000 0 H2_0 H -0.3845120389 0.4822182728 0.2549226231 H 0.0677642000 0 H3_0 H -0.4385764655 0.6896415453 0.2648457100 H 0.0677642000 0 H8_0 H -0.6042102801 0.6345489316 0.2398358169 H 0.1201610000 0 C3_0 C -0.6398302810 0.1557526071 -0.0412757734 C3 -0.3694294000 2 C7_0 C -0.4953324906 0.2436548097 -0.0097954097 C3 -0.1393062000 2 N2_0 N -0.7972225440 0.4939660879 0.1475231549 N -0.4826460000 1 N1_0 N -0.7317316088 0.1437671877 -0.0340048827 N 0.6580224000 2 C4_0 C -0.6051002585 0.0783426349 -0.0954291698 C3 -0.0094750000 2 C6_0 C -0.4626633088 0.1664028654 -0.0632329823 C3 -0.1201610000 2 H7_0 H -0.4501026164 0.3083329222 0.0217761926 H 0.1201610000 0 O0_0 O -0.7673938135 0.2172533609 0.0126665695 O1 -0.3770620000 2 O1_0 O -0.7753981473 0.0612798296 -0.0735815665 O1 -0.3770620000 2 C5_0 C -0.5173397616 0.0829907080 -0.1066578490 C3 -0.1201610000 2 H4_0 H -0.6499194042 0.0143483253 -0.1274803174 H 0.1201610000 0 H6_0 H -0.3933838572 0.1709443176 -0.0716829587 H 0.1201610000 0 H5_0 H -0.4901475501 0.0228760511 -0.1483842651 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_971 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9013382432 _cell_length_b 8.9496651000 _cell_length_c 39.4513738154 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.6696029785 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1300672953 0.2374380697 -0.0294485159 S2 -0.0456008000 3 C8_0 C -0.0103662186 0.3029702468 -0.0210232872 C3 0.4517458000 2 C11_0 C -0.1616170545 0.3314979243 -0.0688643884 C3 0.0995224000 2 N0_0 N 0.0629991952 0.2738026939 0.0076328693 N -0.5066723000 2 C9_0 C 0.0037699395 0.3962455853 -0.0481740552 C3 -0.4854364000 2 C1_0 C -0.2629096752 0.3169807819 -0.0909869775 C4 -0.1639421000 3 C10_0 C -0.0831321893 0.4108255831 -0.0751157733 C3 -0.1193350000 2 C2_0 C 0.0638495984 0.1921818604 0.0370661957 C3 0.4659746000 2 H0_0 H 0.1304477223 0.3254314137 0.0087620287 H 0.3325750000 0 C0_0 C 0.0936946376 0.4694269010 -0.0476825605 C2 0.5043514000 1 H1_0 H -0.2752908006 0.4041457959 -0.1110337758 H 0.0677642000 0 H2_0 H -0.3195263256 0.3281351799 -0.0757010807 H 0.0677642000 0 H3_0 H -0.2736317568 0.2069866324 -0.1037093071 H 0.0677642000 0 H8_0 H -0.0861438071 0.4787170832 -0.0982162253 H 0.1201610000 0 C3_0 C 0.1478357175 0.1979524349 0.0656757628 C3 -0.3694294000 2 C7_0 C -0.0153578074 0.1001284329 0.0413188640 C3 -0.1393062000 2 N2_0 N 0.1688601387 0.5304254789 -0.0467436011 N -0.4826460000 1 N1_0 N 0.2344183464 0.2838610039 0.0647787478 N 0.6580224000 2 C4_0 C 0.1483257388 0.1194995089 0.0965287453 C3 -0.0094750000 2 C6_0 C -0.0125753428 0.0210682324 0.0717226690 C3 -0.1201610000 2 H7_0 H -0.0798132281 0.0877453635 0.0201846848 H 0.1201610000 0 O0_0 O 0.2416729552 0.3483104830 0.0369036515 O1 -0.3770620000 2 O1_0 O 0.3014623016 0.2934018461 0.0915097412 O1 -0.3770620000 2 C5_0 C 0.0690220393 0.0319866286 0.0998371797 C3 -0.1201610000 2 H4_0 H 0.2122923502 0.1314054115 0.1178303389 H 0.1201610000 0 H6_0 H -0.0748607436 -0.0504197658 0.0735123008 H 0.1201610000 0 H5_0 H 0.0700536555 -0.0273582793 0.1240411715 H 0.1201610000 0 H8_1 H -0.2069335382 0.2457198267 -0.1576040237 H 0.1201610000 0 C10_1 C -0.2554357024 0.2433276686 -0.1832998802 C3 -0.1193350000 2 C9_1 C -0.2799825893 0.1093838432 -0.2027897730 C3 -0.4854364000 2 C11_1 C -0.2983322572 0.3680744087 -0.2001689632 C3 0.0995224000 2 C0_1 C -0.2465646893 -0.0325842867 -0.1903489427 C2 0.5043514000 1 C8_1 C -0.3431578753 0.1336947824 -0.2352627083 C3 0.4517458000 2 S0_1 S -0.3690711786 0.3221074992 -0.2408268554 S2 -0.0456008000 3 C1_1 C -0.2920098578 0.5255064730 -0.1878942968 C4 -0.1639421000 3 N2_1 N -0.2190030887 -0.1502613982 -0.1793872313 N -0.4826460000 1 N0_1 N -0.3805795886 0.0185649883 -0.2572148364 N -0.5066723000 2 H1_1 H -0.2804014760 0.6038723841 -0.2079242493 H 0.0677642000 0 H2_1 H -0.3603208597 0.5604798908 -0.1804131107 H 0.0677642000 0 H3_1 H -0.2305575303 0.5389042674 -0.1653530373 H 0.0677642000 0 C2_1 C -0.4382704922 0.0160088561 -0.2901426373 C3 0.4659746000 2 H0_1 H -0.3664035408 -0.0888968284 -0.2475482525 H 0.3325750000 0 C3_1 C -0.4724946903 -0.1238688999 -0.3062618717 C3 -0.3694294000 2 C7_1 C -0.4653576982 0.1465890359 -0.3100642022 C3 -0.1393062000 2 N1_1 N -0.4456127574 -0.2654095387 -0.2897367931 N 0.6580224000 2 C4_1 C -0.5333810035 -0.1276187609 -0.3397976293 C3 -0.0094750000 2 C6_1 C -0.5244679713 0.1400409270 -0.3431649431 C3 -0.1201610000 2 H7_1 H -0.4366925391 0.2544708549 -0.2999583510 H 0.1201610000 0 O0_1 O -0.3960226263 -0.2683700882 -0.2586656302 O1 -0.3770620000 2 O1_1 O -0.4704595448 -0.3830519981 -0.3062424572 O1 -0.3770620000 2 C5_1 C -0.5603380581 0.0027688636 -0.3581430616 C3 -0.1201610000 2 H4_1 H -0.5590397420 -0.2354952224 -0.3508621528 H 0.1201610000 0 H6_1 H -0.5421732132 0.2437618519 -0.3576803598 H 0.1201610000 0 H5_1 H -0.6082350973 -0.0021109943 -0.3839619908 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_972 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 15.0670960550 _cell_length_b 3.8286504903 _cell_length_c 20.5198839893 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1173518683 0.9279708532 0.1867042939 S2 -0.0456008000 3 C8_0 C -0.2244375223 1.0524051468 0.2063337351 C3 0.4517458000 2 C11_0 C -0.1301031751 1.0502964232 0.1056454624 C3 0.0995224000 2 N0_0 N -0.2664587901 0.9963662058 0.2649611999 N -0.5066723000 2 C9_0 C -0.2678706762 1.1880131043 0.1516106273 C3 -0.4854364000 2 C1_0 C -0.0556301490 1.0175685881 0.0581923074 C4 -0.1639421000 3 C10_0 C -0.2133620003 1.1809627666 0.0947742208 C3 -0.1193350000 2 C2_0 C -0.2310212930 0.9360878913 0.3255310812 C3 0.4659746000 2 H0_0 H -0.3346440994 0.9656746178 0.2642710692 H 0.3325750000 0 C0_0 C -0.3544700319 1.3261314400 0.1536909510 C2 0.5043514000 1 H1_0 H -0.0373186607 0.7440244529 0.0495371709 H 0.0677642000 0 H2_0 H 0.0037690420 1.1522696137 0.0764602783 H 0.0677642000 0 H3_0 H -0.0753132777 1.1344547140 0.0115466865 H 0.0677642000 0 H8_0 H -0.2358823975 1.2731595092 0.0475215805 H 0.1201610000 0 C3_0 C -0.2850018723 0.7994125381 0.3770245824 C3 -0.3694294000 2 C7_0 C -0.1412232223 1.0062419360 0.3405244107 C3 -0.1393062000 2 N2_0 N -0.4255801132 1.4494989865 0.1556493562 N -0.4826460000 1 N1_0 N -0.3767144169 0.7111702495 0.3680060487 N 0.6580224000 2 C4_0 C -0.2492204788 0.7402041741 0.4392369104 C3 -0.0094750000 2 C6_0 C -0.1073824214 0.9454260024 0.4021154154 C3 -0.1201610000 2 H7_0 H -0.0979419080 1.1206885225 0.3037988553 H 0.1201610000 0 O0_0 O -0.4157568011 0.8050651719 0.3163587277 O1 -0.3770620000 2 O1_0 O -0.4161509610 0.5432055158 0.4114915615 O1 -0.3770620000 2 C5_0 C -0.1611803499 0.8105964370 0.4521548594 C3 -0.1201610000 2 H4_0 H -0.2939976005 0.6416195464 0.4764434373 H 0.1201610000 0 H6_0 H -0.0382344337 1.0098718296 0.4115041371 H 0.1201610000 0 H5_0 H -0.1341726698 0.7656106070 0.5006950459 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_973 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 19.3721463425 _cell_length_b 13.6088429908 _cell_length_c 9.0510659382 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0405049031 -0.1210289009 0.1783946560 S2 -0.0456008000 3 C8_0 C 0.0557126780 -0.1481605584 -0.0055907170 C3 0.4517458000 2 C11_0 C 0.1249637832 -0.1482026115 0.2296745081 C3 0.0995224000 2 N0_0 N 0.0112315553 -0.1360675144 -0.1223776272 N -0.5066723000 2 C9_0 C 0.1242598419 -0.1789091915 -0.0241281539 C3 -0.4854364000 2 C1_0 C 0.1475399389 -0.1395494143 0.3864399014 C4 -0.1639421000 3 C10_0 C 0.1628891009 -0.1778163407 0.1101642880 C3 -0.1193350000 2 C2_0 C -0.0573384833 -0.1117696219 -0.1283149649 C3 0.4659746000 2 H0_0 H 0.0321715719 -0.1416719785 -0.2273787587 H 0.3325750000 0 C0_0 C 0.1519558462 -0.2075172940 -0.1612323298 C2 0.5043514000 1 H1_0 H 0.1210142664 -0.1919354375 0.4589362659 H 0.0677642000 0 H2_0 H 0.1372201110 -0.0659317803 0.4310913901 H 0.0677642000 0 H3_0 H 0.2030215509 -0.1547284576 0.3929989726 H 0.0677642000 0 H8_0 H 0.2168900563 -0.1996304944 0.1181619218 H 0.1201610000 0 C3_0 C -0.0901635137 -0.0918811314 -0.2674468074 C3 -0.3694294000 2 C7_0 C -0.0994396816 -0.1062022072 -0.0011443585 C3 -0.1393062000 2 N2_0 N 0.1757491869 -0.2315716488 -0.2745868990 N -0.4826460000 1 N1_0 N -0.0548044447 -0.0998909991 -0.4061667953 N 0.6580224000 2 C4_0 C -0.1601787049 -0.0651552561 -0.2734671212 C3 -0.0094750000 2 C6_0 C -0.1684192451 -0.0809893441 -0.0101512936 C3 -0.1201610000 2 H7_0 H -0.0783880573 -0.1256725076 0.1062728904 H 0.1201610000 0 O0_0 O 0.0087610569 -0.1227212818 -0.4068757298 O1 -0.3770620000 2 O1_0 O -0.0867763367 -0.0850819284 -0.5233845409 O1 -0.3770620000 2 C5_0 C -0.1994291954 -0.0590165378 -0.1465336454 C3 -0.1201610000 2 H4_0 H -0.1820439572 -0.0505914716 -0.3818476083 H 0.1201610000 0 H6_0 H -0.1986321269 -0.0807017155 0.0912314274 H 0.1201610000 0 H5_0 H -0.2537852520 -0.0389562926 -0.1526802729 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_974 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 19.0365061535 _cell_length_b 16.1605492585 _cell_length_c 3.8659064941 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1622302146 0.3409581236 0.0903403056 S2 -0.0456008000 3 C8_0 C -0.1758501409 0.4466847313 0.1070039940 C3 0.4517458000 2 C11_0 C -0.0787607064 0.3486653274 0.2696736852 C3 0.0995224000 2 N0_0 N -0.2330809349 0.4890424744 -0.0179725677 N -0.5066723000 2 C9_0 C -0.1171071375 0.4861768026 0.2511652379 C3 -0.4854364000 2 C1_0 C -0.0358222398 0.2735348290 0.3417165168 C4 -0.1639421000 3 C10_0 C -0.0625164937 0.4293250171 0.3399487662 C3 -0.1193350000 2 C2_0 C -0.2971541382 0.4614005800 -0.1314038907 C3 0.4659746000 2 H0_0 H -0.2277671000 0.5523655507 -0.0508034175 H 0.3325750000 0 C0_0 C -0.1131268017 0.5722088733 0.3071125315 C2 0.5043514000 1 H1_0 H -0.0639211782 0.2307052944 0.5140130271 H 0.0677642000 0 H2_0 H 0.0135687752 0.2923836485 0.4648155591 H 0.0677642000 0 H3_0 H -0.0231474093 0.2394494917 0.1042072122 H 0.0677642000 0 H8_0 H -0.0132455498 0.4480611781 0.4582967320 H 0.1201610000 0 C3_0 C -0.3454122221 0.5171969718 -0.2948743779 C3 -0.3694294000 2 C7_0 C -0.3195129108 0.3784596653 -0.0951783005 C3 -0.1393062000 2 N2_0 N -0.1091748879 0.6435292946 0.3571745181 N -0.4826460000 1 N1_0 N -0.3280829522 0.6020509842 -0.3670447350 N 0.6580224000 2 C4_0 C -0.4119909836 0.4901390047 -0.4028062066 C3 -0.0094750000 2 C6_0 C -0.3851005218 0.3527575266 -0.2055577541 C3 -0.1201610000 2 H7_0 H -0.2857442222 0.3333971007 0.0313043022 H 0.1201610000 0 O0_0 O -0.2724037913 0.6324851433 -0.2433304267 O1 -0.3770620000 2 O1_0 O -0.3684001153 0.6435113087 -0.5539908705 O1 -0.3770620000 2 C5_0 C -0.4322414550 0.4087952728 -0.3584941963 C3 -0.1201610000 2 H4_0 H -0.4465053311 0.5352357995 -0.5238990840 H 0.1201610000 0 H6_0 H -0.3990425121 0.2878381755 -0.1704262610 H 0.1201610000 0 H5_0 H -0.4838818098 0.3884648523 -0.4450807234 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_975 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.3946125910 _cell_length_b 7.2354241081 _cell_length_c 15.4327923985 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.2553944819 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2121269212 0.6113506974 0.1919414018 S2 -0.0456008000 3 C8_0 C -0.2028764263 0.6405028682 0.0785997271 C3 0.4517458000 2 C11_0 C -0.3636693960 0.5259003372 0.2245248634 C3 0.0995224000 2 N0_0 N -0.1021860802 0.7004414732 0.0065859505 N -0.5066723000 2 C9_0 C -0.3168550580 0.5917816339 0.0683593896 C3 -0.4854364000 2 C1_0 C -0.4279104709 0.4622188375 0.3209002265 C4 -0.1639421000 3 C10_0 C -0.4064884161 0.5252361275 0.1517207179 C3 -0.1193350000 2 C2_0 C 0.0141741103 0.7588176314 0.0022046934 C3 0.4659746000 2 H0_0 H -0.1126956113 0.7063558038 -0.0576229468 H 0.3325750000 0 C0_0 C -0.3389568137 0.6109849379 -0.0156803339 C2 0.5043514000 1 H1_0 H -0.4284550721 0.5709378672 0.3708587191 H 0.0677642000 0 H2_0 H -0.3828371795 0.3386609507 0.3370380443 H 0.0677642000 0 H3_0 H -0.5242550902 0.4240511515 0.3292171060 H 0.0677642000 0 H8_0 H -0.4986640605 0.4768690693 0.1554823091 H 0.1201610000 0 C3_0 C 0.1024659042 0.8182083800 -0.0839277627 C3 -0.3694294000 2 C7_0 C 0.0542099974 0.7643989595 0.0794015751 C3 -0.1393062000 2 N2_0 N -0.3565039392 0.6313134800 -0.0856419605 N -0.4826460000 1 N1_0 N 0.0748120219 0.8208220465 -0.1681959488 N 0.6580224000 2 C4_0 C 0.2222795715 0.8781293631 -0.0899519539 C3 -0.0094750000 2 C6_0 C 0.1726230205 0.8249121952 0.0717916115 C3 -0.1201610000 2 H7_0 H -0.0070386509 0.7210443752 0.1470391729 H 0.1201610000 0 O0_0 O -0.0306010420 0.7649723169 -0.1680062945 O1 -0.3770620000 2 O1_0 O 0.1554255728 0.8774053270 -0.2398640416 O1 -0.3770620000 2 C5_0 C 0.2578288863 0.8820900386 -0.0129032752 C3 -0.1201610000 2 H4_0 H 0.2847609750 0.9203878463 -0.1573461535 H 0.1201610000 0 H6_0 H 0.1982608041 0.8238621963 0.1336067552 H 0.1201610000 0 H5_0 H 0.3509892959 0.9276424050 -0.0180990727 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_976 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.4121749602 _cell_length_b 4.3614939503 _cell_length_c 15.2986554932 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.6679230760 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0902123728 0.8972103795 -0.3725453859 S2 -0.0456008000 3 C8_0 C -0.1046813840 0.7407191827 -0.4717400544 C3 0.4517458000 2 C11_0 C -0.0522572849 1.0872258906 -0.4176594877 C3 0.0995224000 2 N0_0 N -0.1346730499 0.5483159940 -0.4878762151 N -0.5066723000 2 C9_0 C -0.0807901027 0.8392840957 -0.5379584430 C3 -0.4854364000 2 C1_0 C -0.0249998122 1.2638583793 -0.3609992069 C4 -0.1639421000 3 C10_0 C -0.0513517729 1.0362299655 -0.5058274668 C3 -0.1193350000 2 C2_0 C -0.1607561127 0.4199655291 -0.4341929193 C3 0.4659746000 2 H0_0 H -0.1386229450 0.4714717480 -0.5517239626 H 0.3325750000 0 C0_0 C -0.0845451190 0.7376126954 -0.6250892357 C2 0.5043514000 1 H1_0 H -0.0046025532 1.1112197057 -0.3270258877 H 0.0677642000 0 H2_0 H -0.0394302203 1.3957370379 -0.3108142167 H 0.0677642000 0 H3_0 H -0.0088771733 1.4221846831 -0.4013763952 H 0.0677642000 0 H8_0 H -0.0301770429 1.1350229895 -0.5475182888 H 0.1201610000 0 C3_0 C -0.1885532623 0.2104514667 -0.4694792139 C3 -0.3694294000 2 C7_0 C -0.1618524476 0.4806886255 -0.3437482899 C3 -0.1393062000 2 N2_0 N -0.0871288096 0.6447362274 -0.6968845964 N -0.4826460000 1 N1_0 N -0.1890639379 0.1109283046 -0.5589659622 N 0.6580224000 2 C4_0 C -0.2159789732 0.0822005048 -0.4158256939 C3 -0.0094750000 2 C6_0 C -0.1887304785 0.3481076430 -0.2918129486 C3 -0.1201610000 2 H7_0 H -0.1410809190 0.6314739419 -0.3126007047 H 0.1201610000 0 O0_0 O -0.1656991299 0.2251403746 -0.6112111426 O1 -0.3770620000 2 O1_0 O -0.2121571482 -0.0888046574 -0.5839131760 O1 -0.3770620000 2 C5_0 C -0.2163294497 0.1505765329 -0.3277212367 C3 -0.1201610000 2 H4_0 H -0.2364492317 -0.0755793333 -0.4451260937 H 0.1201610000 0 H6_0 H -0.1880288149 0.3986011993 -0.2220577497 H 0.1201610000 0 H5_0 H -0.2373340424 0.0469639805 -0.2863941295 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_977 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 13.4453745158 _cell_length_b 23.2032274617 _cell_length_c 3.8719257245 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3559208133 0.0406810259 0.2767217019 S2 -0.0456008000 3 C8_0 C 0.2460716040 0.0792725663 0.2531867709 C3 0.4517458000 2 C11_0 C 0.2996587256 -0.0230511639 0.1426905044 C3 0.0995224000 2 N0_0 N 0.2349087380 0.1375109277 0.2988715785 N -0.5066723000 2 C9_0 C 0.1684764719 0.0429955855 0.1463267938 C3 -0.4854364000 2 C1_0 C 0.3605412256 -0.0764992230 0.1128376176 C4 -0.1639421000 3 C10_0 C 0.2004268118 -0.0148480687 0.0831827651 C3 -0.1193350000 2 C2_0 C 0.3010773363 0.1789167449 0.4045784254 C3 0.4659746000 2 H0_0 H 0.1703019316 0.1558774775 0.2022208364 H 0.3325750000 0 C0_0 C 0.0706399581 0.0638689907 0.1021349369 C2 0.5043514000 1 H1_0 H 0.3161643863 -0.1112637943 -0.0008670066 H 0.0677642000 0 H2_0 H 0.3869275539 -0.0916669312 0.3656066071 H 0.0677642000 0 H3_0 H 0.4262301883 -0.0699842663 -0.0520522944 H 0.0677642000 0 H8_0 H 0.1500129778 -0.0486315748 -0.0031163457 H 0.1201610000 0 C3_0 C 0.2807827676 0.2387846397 0.3452771403 C3 -0.3694294000 2 C7_0 C 0.3912696459 0.1656067874 0.5727522237 C3 -0.1393062000 2 N2_0 N -0.0091793331 0.0833608422 0.0684793409 N -0.4826460000 1 N1_0 N 0.1932628979 0.2577308919 0.1700748588 N 0.6580224000 2 C4_0 C 0.3492527028 0.2814876084 0.4448336128 C3 -0.0094750000 2 C6_0 C 0.4574424544 0.2083049577 0.6707678351 C3 -0.1201610000 2 H7_0 H 0.4076536010 0.1209822330 0.6376365058 H 0.1201610000 0 O0_0 O 0.1829679629 0.3098007863 0.0976730116 O1 -0.3770620000 2 O1_0 O 0.1274413699 0.2210303971 0.0861422273 O1 -0.3770620000 2 C5_0 C 0.4370159560 0.2666873663 0.6064624784 C3 -0.1201610000 2 H4_0 H 0.3316402372 0.3262068001 0.3877316793 H 0.1201610000 0 H6_0 H 0.5258205166 0.1965386061 0.8044683781 H 0.1201610000 0 H5_0 H 0.4891944182 0.2999054026 0.6860094588 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_978 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.1887086339 _cell_length_b 3.8960929662 _cell_length_c 36.1652507101 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.2913152014 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6401072979 0.4679087260 -0.3633796683 S2 -0.0456008000 3 C8_0 C 0.7325896336 0.4514022432 -0.3510933583 C3 0.4517458000 2 C11_0 C 0.5928582061 0.3176319367 -0.3196910041 C3 0.0995224000 2 N0_0 N 0.8044898485 0.5128242964 -0.3741401719 N -0.5066723000 2 C9_0 C 0.7257655149 0.3345750772 -0.3139700911 C3 -0.4854364000 2 C1_0 C 0.5054368943 0.2724169802 -0.3114074534 C4 -0.1639421000 3 C10_0 C 0.6462113510 0.2576102709 -0.2967052344 C3 -0.1193350000 2 C2_0 C 0.8226396663 0.6487503349 -0.4095401858 C3 0.4659746000 2 H0_0 H 0.8543506515 0.4190024518 -0.3653163552 H 0.3325750000 0 C0_0 C 0.7912989146 0.2981639333 -0.2959681719 C2 0.5043514000 1 H1_0 H 0.4842977306 0.1326938507 -0.3339802955 H 0.0677642000 0 H2_0 H 0.4734232226 0.5176083476 -0.3074513333 H 0.0677642000 0 H3_0 H 0.4885248072 0.1239654771 -0.2854024937 H 0.0677642000 0 H8_0 H 0.6304089098 0.1594257896 -0.2681358946 H 0.1201610000 0 C3_0 C 0.9020134904 0.6352891842 -0.4307442730 C3 -0.3694294000 2 C7_0 C 0.7652319753 0.8086049944 -0.4272215175 C3 -0.1393062000 2 N2_0 N 0.8461071802 0.2710868164 -0.2812064181 N -0.4826460000 1 N1_0 N 0.9658678251 0.4747263652 -0.4168357903 N 0.6580224000 2 C4_0 C 0.9197946570 0.7685911559 -0.4674670285 C3 -0.0094750000 2 C6_0 C 0.7844650291 0.9392888934 -0.4632717125 C3 -0.1201610000 2 H7_0 H 0.7048061842 0.8375828078 -0.4119491630 H 0.1201610000 0 O0_0 O 0.9523356961 0.3415838157 -0.3841997595 O1 -0.3770620000 2 O1_0 O 1.0329838113 0.4632920773 -0.4370728536 O1 -0.3770620000 2 C5_0 C 0.8620510724 0.9178393357 -0.4840792119 C3 -0.1201610000 2 H4_0 H 0.9805845688 0.7464383939 -0.4823601410 H 0.1201610000 0 H6_0 H 0.7377684098 1.0600385208 -0.4753573315 H 0.1201610000 0 H5_0 H 0.8769824680 1.0160394611 -0.5127314558 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_979 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9401418609 _cell_length_b 11.9244377602 _cell_length_c 24.8600686934 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.3072351194 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0108669820 0.6604951605 -0.0025887748 S2 -0.0456008000 3 C8_0 C 0.1799580208 0.6966577380 0.0589151068 C3 0.4517458000 2 C11_0 C 0.0532188214 0.7947214184 -0.0285609845 C3 0.0995224000 2 N0_0 N 0.2401336390 0.6111252857 0.0950501814 N -0.5066723000 2 C9_0 C 0.2602310423 0.8108494746 0.0596417653 C3 -0.4854364000 2 C1_0 C -0.0432658469 0.8215896472 -0.0849276157 C4 -0.1639421000 3 C10_0 C 0.1860480150 0.8645084808 0.0095416122 C3 -0.1193350000 2 C2_0 C 0.2001052735 0.6088606687 0.1498791904 C3 0.4659746000 2 H0_0 H 0.3300553056 0.5353750272 0.0805553427 H 0.3325750000 0 C0_0 C 0.4194003751 0.8689716270 0.1018256057 C2 0.5043514000 1 H1_0 H 0.0912449797 0.7672751228 -0.1139009373 H 0.0677642000 0 H2_0 H 0.0220499254 0.9090720888 -0.0940678853 H 0.0677642000 0 H3_0 H -0.3162470970 0.8101088289 -0.0913655852 H 0.0677642000 0 H8_0 H 0.2397107186 0.9526600614 0.0021323947 H 0.1201610000 0 C3_0 C 0.3136591240 0.5140134469 0.1801979872 C3 -0.3694294000 2 C7_0 C 0.0411875215 0.6965525838 0.1786946165 C3 -0.1393062000 2 N2_0 N 0.5546299663 0.9208886145 0.1353286166 N -0.4826460000 1 N1_0 N 0.4718290987 0.4190661487 0.1553560852 N 0.6580224000 2 C4_0 C 0.2757493444 0.5114281626 0.2365762910 C3 -0.0094750000 2 C6_0 C 0.0008961009 0.6911923979 0.2340093362 C3 -0.1201610000 2 H7_0 H -0.0567104017 0.7684971817 0.1569365949 H 0.1201610000 0 O0_0 O 0.5031498855 0.4154947295 0.1043333400 O1 -0.3770620000 2 O1_0 O 0.5785233904 0.3407458812 0.1837284912 O1 -0.3770620000 2 C5_0 C 0.1207647560 0.5990402231 0.2634227695 C3 -0.1201610000 2 H4_0 H 0.3736521228 0.4398455506 0.2585603845 H 0.1201610000 0 H6_0 H -0.1286210150 0.7593825471 0.2549648622 H 0.1201610000 0 H5_0 H 0.0928153357 0.5955729989 0.3069452916 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_980 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.5966002504 _cell_length_b 8.1343213453 _cell_length_c 19.3998404852 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2853809378 0.7564697878 0.0335660989 S2 -0.0456008000 3 C8_0 C 0.2980329253 0.5521901507 0.0100522496 C3 0.4517458000 2 C11_0 C 0.1844158313 0.7110670845 0.1116942071 C3 0.0995224000 2 N0_0 N 0.3740197868 0.4887491627 -0.0481276305 N -0.5066723000 2 C9_0 C 0.2216277572 0.4524535740 0.0610202082 C3 -0.4854364000 2 C1_0 C 0.1371733489 0.8437141420 0.1612366540 C4 -0.1639421000 3 C10_0 C 0.1577680267 0.5452874765 0.1182089756 C3 -0.1193350000 2 C2_0 C 0.4566443630 0.5606933926 -0.1028974786 C3 0.4659746000 2 H0_0 H 0.3808027516 0.3615692620 -0.0511657511 H 0.3325750000 0 C0_0 C 0.2138978562 0.2801620394 0.0553860798 C2 0.5043514000 1 H1_0 H 0.2543963077 0.9072405789 0.1810685431 H 0.0677642000 0 H2_0 H 0.0675735119 0.7891616198 0.2051394329 H 0.0677642000 0 H3_0 H 0.0526993192 0.9372453708 0.1373909430 H 0.0677642000 0 H8_0 H 0.0926251114 0.4896617275 0.1624191459 H 0.1201610000 0 C3_0 C 0.5369205084 0.4599730277 -0.1549992345 C3 -0.3694294000 2 C7_0 C 0.4676999306 0.7328695858 -0.1124396237 C3 -0.1393062000 2 N2_0 N 0.2098112214 0.1368417366 0.0495702745 N -0.4826460000 1 N1_0 N 0.5412439093 0.2845363300 -0.1510270615 N 0.6580224000 2 C4_0 C 0.6160850393 0.5315825718 -0.2132920848 C3 -0.0094750000 2 C6_0 C 0.5459219500 0.8005069552 -0.1702111895 C3 -0.1201610000 2 H7_0 H 0.4102824492 0.8158545205 -0.0747200557 H 0.1201610000 0 O0_0 O 0.6204108897 0.2051369396 -0.1967614878 O1 -0.3770620000 2 O1_0 O 0.4652653752 0.2113013540 -0.1015780991 O1 -0.3770620000 2 C5_0 C 0.6191507200 0.6998865222 -0.2217032329 C3 -0.1201610000 2 H4_0 H 0.6746434934 0.4496744440 -0.2511223555 H 0.1201610000 0 H6_0 H 0.5505326852 0.9339830642 -0.1751428965 H 0.1201610000 0 H5_0 H 0.6809795659 0.7539174745 -0.2670617371 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_981 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.2869492488 _cell_length_b 9.8329808009 _cell_length_c 15.9446026560 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2166697547 1.0110017300 0.5202424966 S2 -0.0456008000 3 C8_0 C -0.2689213704 0.8924597878 0.4576106499 C3 0.4517458000 2 C11_0 C -0.3131380893 1.0599234673 0.5699129797 C3 0.0995224000 2 N0_0 N -0.2316875173 0.8081917849 0.3995234385 N -0.5066723000 2 C9_0 C -0.3587612342 0.8905064295 0.4764098816 C3 -0.4854364000 2 C1_0 C -0.3124009371 1.1664788666 0.6364324832 C4 -0.1639421000 3 C10_0 C -0.3822720875 0.9864503218 0.5399155975 C3 -0.1193350000 2 C2_0 C -0.1467839771 0.7926189901 0.3734612142 C3 0.4659746000 2 H0_0 H -0.2726633358 0.7385305963 0.3705960750 H 0.3325750000 0 C0_0 C -0.4178941254 0.8006450254 0.4373316492 C2 0.5043514000 1 H1_0 H -0.2901537502 1.1241131897 0.6965483731 H 0.0677642000 0 H2_0 H -0.3787524745 1.2074259494 0.6438078519 H 0.0677642000 0 H3_0 H -0.2684689615 1.2511497331 0.6206048574 H 0.0677642000 0 H8_0 H -0.4486965717 0.9990081607 0.5628357890 H 0.1201610000 0 C3_0 C -0.1226879059 0.6785862962 0.3223056806 C3 -0.3694294000 2 C7_0 C -0.0796488309 0.8850646524 0.3940888900 C3 -0.1393062000 2 N2_0 N -0.4667317559 0.7245952391 0.4055049524 N -0.4826460000 1 N1_0 N -0.1853332548 0.5814807038 0.2925904320 N 0.6580224000 2 C4_0 C -0.0354909809 0.6588412070 0.2970289029 C3 -0.0094750000 2 C6_0 C 0.0054897850 0.8651026866 0.3672023898 C3 -0.1201610000 2 H7_0 H -0.0946125268 0.9776542680 0.4284021106 H 0.1201610000 0 O0_0 O -0.2663550640 0.6035823760 0.3035472893 O1 -0.3770620000 2 O1_0 O -0.1592666485 0.4771905075 0.2558206832 O1 -0.3770620000 2 C5_0 C 0.0286575662 0.7508813092 0.3191729561 C3 -0.1201610000 2 H4_0 H -0.0207112154 0.5712739270 0.2579161776 H 0.1201610000 0 H6_0 H 0.0542883055 0.9419026195 0.3825789978 H 0.1201610000 0 H5_0 H 0.0954681979 0.7366309814 0.2972933792 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_982 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8168107296 _cell_length_b 9.4882405631 _cell_length_c 16.4912941839 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.9573821494 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8550744208 0.8891389586 -0.3249096295 S2 -0.0456008000 3 C8_0 C -0.8068108878 0.8753284612 -0.4141316580 C3 0.4517458000 2 C11_0 C -0.9289244016 0.7162085492 -0.3381383200 C3 0.0995224000 2 N0_0 N -0.7437483166 0.9790055264 -0.4472414463 N -0.5066723000 2 C9_0 C -0.8467732365 0.7389733338 -0.4523551196 C3 -0.4854364000 2 C1_0 C -0.9923650383 0.6554532734 -0.2771018181 C4 -0.1639421000 3 C10_0 C -0.9157069086 0.6509583270 -0.4082533823 C3 -0.1193350000 2 C2_0 C -0.6938495905 1.1153932863 -0.4196207236 C3 0.4659746000 2 H0_0 H -0.7331630815 0.9545798368 -0.5055155375 H 0.3325750000 0 C0_0 C -0.8230648048 0.6941035432 -0.5266870989 C2 0.5043514000 1 H1_0 H -1.0775657691 0.5652443070 -0.3131865016 H 0.0677642000 0 H2_0 H -1.0659655752 0.7325065142 -0.2607592816 H 0.0677642000 0 H3_0 H -0.8827977487 0.6185852653 -0.2102852815 H 0.0677642000 0 H8_0 H -0.9541617253 0.5419948492 -0.4278749944 H 0.1201610000 0 C3_0 C -0.6430430980 1.2047269514 -0.4723251158 C3 -0.3694294000 2 C7_0 C -0.6892711973 1.1761122057 -0.3401045913 C3 -0.1393062000 2 N2_0 N -0.8050369125 0.6538871037 -0.5885445301 N -0.4826460000 1 N1_0 N -0.6379919788 1.1571221472 -0.5533936080 N 0.6580224000 2 C4_0 C -0.5966063617 1.3459803011 -0.4464147089 C3 -0.0094750000 2 C6_0 C -0.6414500169 1.3153954307 -0.3153382783 C3 -0.1201610000 2 H7_0 H -0.7224665680 1.1127340611 -0.2962529820 H 0.1201610000 0 O0_0 O -0.6809116418 1.0309355720 -0.5811764833 O1 -0.3770620000 2 O1_0 O -0.5910388753 1.2396429332 -0.5955393600 O1 -0.3770620000 2 C5_0 C -0.5960572769 1.4020238491 -0.3690695877 C3 -0.1201610000 2 H4_0 H -0.5617131816 1.4089494448 -0.4895670630 H 0.1201610000 0 H6_0 H -0.6388374168 1.3561408139 -0.2527689230 H 0.1201610000 0 H5_0 H -0.5599280968 1.5118073009 -0.3501282432 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_983 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.3785463872 _cell_length_b 7.5975035389 _cell_length_c 23.1044230655 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.5311228453 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1702482998 -0.1299849847 0.1847625366 S2 -0.0456008000 3 C8_0 C -0.2898220056 -0.1296367370 0.1531962443 C3 0.4517458000 2 C11_0 C -0.1908694826 -0.1789499485 0.2547099743 C3 0.0995224000 2 N0_0 N -0.3293895792 -0.1069102573 0.0946779192 N -0.5066723000 2 C9_0 C -0.3434904798 -0.1686606971 0.1961530071 C3 -0.4854364000 2 C1_0 C -0.1089389845 -0.1957323243 0.3054415667 C4 -0.1639421000 3 C10_0 C -0.2859666583 -0.1948535284 0.2536277419 C3 -0.1193350000 2 C2_0 C -0.2905562197 -0.0568364622 0.0475912012 C3 0.4659746000 2 H0_0 H -0.3996875065 -0.1445498720 0.0809627095 H 0.3325750000 0 C0_0 C -0.4431030021 -0.1869301939 0.1817096877 C2 0.5043514000 1 H1_0 H -0.0728141840 -0.0692695530 0.3173031357 H 0.0677642000 0 H2_0 H -0.0553021947 -0.2890933968 0.2962316242 H 0.0677642000 0 H3_0 H -0.1332451287 -0.2454479472 0.3443939975 H 0.0677642000 0 H8_0 H -0.3162643212 -0.2237925084 0.2921476290 H 0.1201610000 0 C3_0 C -0.3433999328 -0.0776824662 -0.0116380595 C3 -0.3694294000 2 C7_0 C -0.1988938344 0.0167064043 0.0541479629 C3 -0.1393062000 2 N2_0 N -0.5255829626 -0.2046846071 0.1679832343 N -0.4826460000 1 N1_0 N -0.4358017171 -0.1553514264 -0.0244145743 N 0.6580224000 2 C4_0 C -0.3050282872 -0.0264158625 -0.0604089762 C3 -0.0094750000 2 C6_0 C -0.1616368360 0.0635100625 0.0055269135 C3 -0.1201610000 2 H7_0 H -0.1570405009 0.0425723795 0.0980292126 H 0.1201610000 0 O0_0 O -0.4767636690 -0.1904425743 0.0181026349 O1 -0.3770620000 2 O1_0 O -0.4745142863 -0.1882729666 -0.0763661670 O1 -0.3770620000 2 C5_0 C -0.2143929550 0.0418303237 -0.0521144616 C3 -0.1201610000 2 H4_0 H -0.3492551634 -0.0411555776 -0.1041795036 H 0.1201610000 0 H6_0 H -0.0912057297 0.1222234526 0.0122563716 H 0.1201610000 0 H5_0 H -0.1842974776 0.0806167817 -0.0898382558 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_984 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.6626991350 _cell_length_b 11.7747681359 _cell_length_c 12.5291949255 _cell_angle_alpha 86.3442844284 _cell_angle_beta 81.1684279489 _cell_angle_gamma 105.9421934572 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0940582054 0.3318705727 0.0668851677 S2 -0.0456008000 3 C8_0 C 0.0235278141 0.3116887180 -0.0544941199 C3 0.4517458000 2 C11_0 C 0.2269643816 0.4719170602 0.0172823825 C3 0.0995224000 2 N0_0 N -0.0966403100 0.2175258258 -0.0763753694 N -0.5066723000 2 C9_0 C 0.1040798867 0.4106754841 -0.1310969958 C3 -0.4854364000 2 C1_0 C 0.3312937017 0.5451793788 0.0865354406 C4 -0.1639421000 3 C10_0 C 0.2181540790 0.5005299101 -0.0885267713 C3 -0.1193350000 2 C2_0 C -0.1696721871 0.1054576711 -0.0234906771 C3 0.4659746000 2 H0_0 H -0.1392556365 0.2277393060 -0.1483187103 H 0.3325750000 0 C0_0 C 0.0763692918 0.4207884287 -0.2385439418 C2 0.5043514000 1 H1_0 H 0.4034332561 0.4953031596 0.1235036440 H 0.0677642000 0 H2_0 H 0.2583453356 0.5749525386 0.1528148833 H 0.0677642000 0 H3_0 H 0.4149634814 0.6240321291 0.0358368987 H 0.0677642000 0 H8_0 H 0.2926308726 0.5834220717 -0.1358285371 H 0.1201610000 0 C3_0 C -0.2898914484 0.0221009221 -0.0688074046 C3 -0.3694294000 2 C7_0 C -0.1295922808 0.0646979885 0.0741560110 C3 -0.1393062000 2 N2_0 N 0.0559909969 0.4319426019 -0.3285182311 N -0.4826460000 1 N1_0 N -0.3473624724 0.0525938125 -0.1653512936 N 0.6580224000 2 C4_0 C -0.3576666771 -0.0955028603 -0.0196376838 C3 -0.0094750000 2 C6_0 C -0.2003336609 -0.0508396727 0.1225548999 C3 -0.1201610000 2 H7_0 H -0.0371697984 0.1231867345 0.1112671895 H 0.1201610000 0 O0_0 O -0.2886835700 0.1573842342 -0.2140294500 O1 -0.3770620000 2 O1_0 O -0.4539301144 -0.0231876898 -0.1992300437 O1 -0.3770620000 2 C5_0 C -0.3140252349 -0.1322250252 0.0753222217 C3 -0.1201610000 2 H4_0 H -0.4432651449 -0.1559874130 -0.0599030322 H 0.1201610000 0 H6_0 H -0.1635647570 -0.0786421860 0.1970547253 H 0.1201610000 0 H5_0 H -0.3673703635 -0.2234339161 0.1130917267 H 0.1201610000 0 H6_1 H -0.2395836588 0.2045748592 0.2734465416 H 0.1201610000 0 C6_1 C -0.1986482120 0.1805011663 0.3474769102 C3 -0.1201610000 2 C5_1 C -0.0799606700 0.2643264195 0.3888736130 C3 -0.1201610000 2 C7_1 C -0.2687041330 0.0665991943 0.3999157271 C3 -0.1393062000 2 C4_1 C -0.0314296135 0.2316250388 0.4832685346 C3 -0.0094750000 2 H5_1 H -0.0295022999 0.3548559255 0.3491439142 H 0.1201610000 0 C2_1 C -0.2222652179 0.0300232713 0.4967027325 C3 0.4659746000 2 H7_1 H -0.3632202235 0.0061506558 0.3659484277 H 0.1201610000 0 C3_1 C -0.0990121485 0.1159889212 0.5371203423 C3 -0.3694294000 2 H4_1 H 0.0571034953 0.2943098199 0.5198385075 H 0.1201610000 0 N0_1 N -0.2884723101 -0.0813704634 0.5517369135 N -0.5066723000 2 N1_1 N -0.0377172667 0.0896864984 0.6328705243 N 0.6580224000 2 C8_1 C -0.3953673751 -0.1817306491 0.5281447230 C3 0.4517458000 2 H0_1 H -0.2429897979 -0.0880951287 0.6231682013 H 0.3325750000 0 O0_1 O -0.0988219561 -0.0114905031 0.6881619195 O1 -0.3770620000 2 O1_1 O 0.0756638595 0.1663912590 0.6602033672 O1 -0.3770620000 2 S0_1 S -0.4745040907 -0.2029445738 0.4101659692 S2 -0.0456008000 3 C9_1 C -0.4548446237 -0.2861042169 0.6009890528 C3 -0.4854364000 2 C11_1 C -0.5847081390 -0.3495887597 0.4561825100 C3 0.0995224000 2 C0_1 C -0.4179354780 -0.2939925074 0.7061643603 C2 0.5043514000 1 C10_1 C -0.5615554156 -0.3804037174 0.5582400501 C3 -0.1193350000 2 C1_1 C -0.6880715092 -0.4239849717 0.3873611369 C4 -0.1639421000 3 N2_1 N -0.3909160567 -0.3012982824 0.7948455178 N -0.4826460000 1 H8_1 H -0.6212543987 -0.4677556264 0.6025920447 H 0.1201610000 0 H1_1 H -0.7788083791 -0.3832107040 0.3628219686 H 0.0677642000 0 H2_1 H -0.6148372135 -0.4402176394 0.3132439130 H 0.0677642000 0 H3_1 H -0.7546579115 -0.5100749733 0.4340994550 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_985 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3469147314 _cell_length_b 11.4924639245 _cell_length_c 13.8641119016 _cell_angle_alpha 89.1974450242 _cell_angle_beta 83.4554729843 _cell_angle_gamma 67.0905833369 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5286555003 0.2309791596 0.5813692194 S2 -0.0456008000 3 C8_0 C 0.6483712338 0.3190450688 0.6041375138 C3 0.4517458000 2 C11_0 C 0.7125107927 0.0893842327 0.5719231580 C3 0.0995224000 2 N0_0 N 0.5893452353 0.4468148008 0.6193044014 N -0.5066723000 2 C9_0 C 0.8258190339 0.2396275943 0.6038680049 C3 -0.4854364000 2 C1_0 C 0.7002622829 -0.0326375386 0.5482871491 C4 -0.1639421000 3 C10_0 C 0.8586667085 0.1098953806 0.5872532245 C3 -0.1193350000 2 C2_0 C 0.4250677477 0.5406535729 0.6333512233 C3 0.4659746000 2 H0_0 H 0.6841402947 0.4829862903 0.6259001071 H 0.3325750000 0 C0_0 C 0.9557104309 0.2865648880 0.6145212133 C2 0.5043514000 1 H1_0 H 0.6580235090 -0.0328226116 0.4760497127 H 0.0677642000 0 H2_0 H 0.6096387202 -0.0561816044 0.6014278543 H 0.0677642000 0 H3_0 H 0.8295283383 -0.1095644771 0.5475163393 H 0.0677642000 0 H8_0 H 0.9876770613 0.0345356991 0.5865718567 H 0.1201610000 0 C3_0 C 0.4045763237 0.6671698836 0.6574237792 C3 -0.3694294000 2 C7_0 C 0.2707218729 0.5200505343 0.6260093664 C3 -0.1393062000 2 N2_0 N 1.0628861700 0.3270126402 0.6217651900 N -0.4826460000 1 N1_0 N 0.5502374250 0.7005448622 0.6667583159 N 0.6580224000 2 C4_0 C 0.2372458536 0.7648299874 0.6739642629 C3 -0.0094750000 2 C6_0 C 0.1073139967 0.6177662909 0.6413697364 C3 -0.1201610000 2 H7_0 H 0.2762358846 0.4264727758 0.6085620999 H 0.1201610000 0 O0_0 O 0.7045110303 0.6195616697 0.6431900557 O1 -0.3770620000 2 O1_0 O 0.5240463609 0.8091805183 0.6970340355 O1 -0.3770620000 2 C5_0 C 0.0894996292 0.7408152217 0.6659886088 C3 -0.1201610000 2 H4_0 H 0.2290215704 0.8584966005 0.6934744453 H 0.1201610000 0 H6_0 H -0.0087174885 0.5981888323 0.6349691153 H 0.1201610000 0 H5_0 H -0.0400818387 0.8161373429 0.6801186668 H 0.1201610000 0 C2_1 C 0.2334712729 0.3107451358 0.8476767558 C3 0.4659746000 2 N0_1 N 0.0711484556 0.4068246181 0.8595562181 N -0.5066723000 2 C3_1 C 0.2498830920 0.1844795444 0.8256671725 C3 -0.3694294000 2 C7_1 C 0.3901699860 0.3281847621 0.8554168770 C3 -0.1393062000 2 C8_1 C 0.0155949957 0.5335148061 0.8789496092 C3 0.4517458000 2 H0_1 H -0.0258030189 0.3730190108 0.8524386933 H 0.3325750000 0 N1_1 N 0.1021762721 0.1545382417 0.8140374387 N 0.6580224000 2 C4_1 C 0.4150135577 0.0835638977 0.8139681283 C3 -0.0094750000 2 C6_1 C 0.5510637286 0.2275417358 0.8443667953 C3 -0.1201610000 2 H7_1 H 0.3884269259 0.4215440743 0.8697464873 H 0.1201610000 0 S0_1 S 0.1413934938 0.6162968689 0.9022812410 S2 -0.0456008000 3 C9_1 C -0.1621642752 0.6153335674 0.8851111448 C3 -0.4854364000 2 O0_1 O -0.0514509745 0.2382004298 0.8350905415 O1 -0.3770620000 2 O1_1 O 0.1249870573 0.0464041431 0.7842262986 O1 -0.3770620000 2 C5_1 C 0.5646516850 0.1041839156 0.8240282577 C3 -0.1201610000 2 H4_1 H 0.4202949712 -0.0098724831 0.7961817076 H 0.1201610000 0 H6_1 H 0.6689016598 0.2451632842 0.8500244853 H 0.1201610000 0 C11_1 C -0.0391818686 0.7590177362 0.9190014760 C3 0.0995224000 2 C0_1 C -0.2945915840 0.5714437705 0.8725330090 C2 0.5043514000 1 C10_1 C -0.1902096814 0.7429801425 0.9074463837 C3 -0.1193350000 2 H5_1 H 0.6924525900 0.0261334378 0.8142289426 H 0.1201610000 0 C1_1 C -0.0154937923 0.8769850574 0.9417097459 C4 -0.1639421000 3 N2_1 N -0.4009855821 0.5313630741 0.8619626927 N -0.4826460000 1 H8_1 H -0.3193003067 0.8194796107 0.9155510362 H 0.1201610000 0 H1_1 H 0.0758178450 0.8617865553 0.9961897216 H 0.0677642000 0 H2_1 H 0.0354321239 0.9150052325 0.8771381584 H 0.0677642000 0 H3_1 H -0.1421057573 0.9499168080 0.9708764515 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_986 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7732694268 _cell_length_b 8.3285175634 _cell_length_c 21.0580082868 _cell_angle_alpha 97.0586568199 _cell_angle_beta 96.3216654663 _cell_angle_gamma 63.6391315277 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4322757562 0.7737496879 0.0452631227 S2 -0.0456008000 3 C8_0 C 0.2758386313 0.9967403459 0.0630440526 C3 0.4517458000 2 C11_0 C 0.4931020236 0.7330622860 0.1255896458 C3 0.0995224000 2 N0_0 N 0.1592769817 1.1179630319 0.0203260626 N -0.5066723000 2 C9_0 C 0.2771009525 1.0377707572 0.1296928168 C3 -0.4854364000 2 C1_0 C 0.6318478501 0.5516597029 0.1445903142 C4 -0.1639421000 3 C10_0 C 0.4002542036 0.8862248163 0.1642124858 C3 -0.1193350000 2 C2_0 C 0.1479701609 1.1092281616 -0.0452612978 C3 0.4659746000 2 H0_0 H 0.0576103400 1.2400829420 0.0392954602 H 0.3325750000 0 C0_0 C 0.1729139005 1.2099962239 0.1599341928 C2 0.5043514000 1 H1_0 H 0.5985964848 0.4455588391 0.1183332926 H 0.0677642000 0 H2_0 H 0.6255831851 0.5463752921 0.1960687042 H 0.0677642000 0 H3_0 H 0.7803887166 0.5210352586 0.1361364735 H 0.0677642000 0 H8_0 H 0.4219530181 0.8955381423 0.2162102537 H 0.1201610000 0 C3_0 C 0.0016891403 1.2546824737 -0.0786353039 C3 -0.3694294000 2 C7_0 C 0.2769363086 0.9619083232 -0.0834427470 C3 -0.1393062000 2 N2_0 N 0.0901901471 1.3521719294 0.1866684082 N -0.4826460000 1 N1_0 N -0.1379581973 1.4126314335 -0.0460842308 N 0.6580224000 2 C4_0 C -0.0101066688 1.2484258461 -0.1459307390 C3 -0.0094750000 2 C6_0 C 0.2621619087 0.9587974917 -0.1496490382 C3 -0.1201610000 2 H7_0 H 0.3947303934 0.8505074286 -0.0608748649 H 0.1201610000 0 O0_0 O -0.2626124338 1.5333875716 -0.0777351818 O1 -0.3770620000 2 O1_0 O -0.1331838832 1.4265883335 0.0147870550 O1 -0.3770620000 2 C5_0 C 0.1181314506 1.1019065196 -0.1815770547 C3 -0.1201610000 2 H4_0 H -0.1201867313 1.3643918515 -0.1684844888 H 0.1201610000 0 H6_0 H 0.3671662970 0.8443020248 -0.1771354600 H 0.1201610000 0 H5_0 H 0.1097262189 1.0990069641 -0.2336438982 H 0.1201610000 0 H5_1 H 0.3151482309 0.7363649912 0.2716185683 H 0.1201610000 0 C5_1 C 0.3111271244 0.6633369387 0.3104844708 C3 -0.1201610000 2 C4_1 C 0.3498168467 0.4840106295 0.2997585238 C3 -0.0094750000 2 C6_1 C 0.2689125212 0.7492209424 0.3723729319 C3 -0.1201610000 2 C3_1 C 0.3425346633 0.3893702899 0.3494899856 C3 -0.3694294000 2 H4_1 H 0.3839243942 0.4116645962 0.2527835926 H 0.1201610000 0 C7_1 C 0.2581322221 0.6592259072 0.4216797740 C3 -0.1393062000 2 H6_1 H 0.2460978422 0.8884593644 0.3826061560 H 0.1201610000 0 N1_1 N 0.3948483100 0.2018172388 0.3345974513 N 0.6580224000 2 C2_1 C 0.2901415438 0.4773362272 0.4121590045 C3 0.4659746000 2 H7_1 H 0.2256753276 0.7339197231 0.4683382100 H 0.1201610000 0 O0_1 O 0.4827190622 0.1237247590 0.2852974651 O1 -0.3770620000 2 O1_1 O 0.3519178733 0.1184373754 0.3717451359 O1 -0.3770620000 2 N0_1 N 0.2775741217 0.3847461168 0.4594741358 N -0.5066723000 2 C8_1 C 0.2412988701 0.4335685811 0.5229393661 C3 0.4517458000 2 H0_1 H 0.3017870499 0.2547360742 0.4429837975 H 0.3325750000 0 S0_1 S 0.1980027597 0.6394862322 0.5636518392 S2 -0.0456008000 3 C9_1 C 0.2323397837 0.3180280751 0.5644658982 C3 -0.4854364000 2 C11_1 C 0.1687756955 0.5742432009 0.6354091790 C3 0.0995224000 2 C0_1 C 0.2569147722 0.1421593571 0.5435825285 C2 0.5043514000 1 C10_1 C 0.1915994925 0.4004911924 0.6281948179 C3 -0.1193350000 2 C1_1 C 0.1264608408 0.7047720124 0.6933383460 C4 -0.1639421000 3 N2_1 N 0.2755280533 -0.0024972360 0.5245530852 N -0.4826460000 1 H8_1 H 0.1794159633 0.3314475709 0.6669117564 H 0.1201610000 0 H1_1 H -0.0014435592 0.8311934541 0.6843666689 H 0.0677642000 0 H2_1 H 0.0979166893 0.6480384996 0.7330384757 H 0.0677642000 0 H3_1 H 0.2471654973 0.7389058279 0.7086074474 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_987 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.7872190372 _cell_length_b 8.3839644782 _cell_length_c 41.7538042447 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.2178259963 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8683043634 -0.1539760198 -0.8027626892 S2 -0.0456008000 3 C8_0 C -0.8754937525 0.0207937101 -0.7810505328 C3 0.4517458000 2 C11_0 C -0.8684307747 -0.0541592555 -0.8391957174 C3 0.0995224000 2 N0_0 N -0.8766938532 0.0360009658 -0.7484110260 N -0.5066723000 2 C9_0 C -0.8778162329 0.1526224489 -0.8018369648 C3 -0.4854364000 2 C1_0 C -0.8650285207 -0.1463518631 -0.8697132831 C4 -0.1639421000 3 C10_0 C -0.8732784520 0.1072762847 -0.8347309399 C3 -0.1193350000 2 C2_0 C -0.8746406657 -0.0749084701 -0.7242925330 C3 0.4659746000 2 H0_0 H -0.8772336912 0.1511303018 -0.7393041818 H 0.3325750000 0 C0_0 C -0.8803669882 0.3112084992 -0.7906811962 C2 0.5043514000 1 H1_0 H -0.8067697035 -0.2359482366 -0.8690511126 H 0.0677642000 0 H2_0 H -0.8520353273 -0.0651904659 -0.8897492574 H 0.0677642000 0 H3_0 H -0.9339437549 -0.2084605708 -0.8748049374 H 0.0677642000 0 H8_0 H -0.8726227048 0.1926873407 -0.8543034725 H 0.1201610000 0 C3_0 C -0.8684577396 -0.0243471038 -0.6914368185 C3 -0.3694294000 2 C7_0 C -0.8783452273 -0.2409643391 -0.7299367268 C3 -0.1393062000 2 N2_0 N -0.8811850289 0.4420779112 -0.7808523235 N -0.4826460000 1 N1_0 N -0.8660773871 0.1400291893 -0.6823100599 N 0.6580224000 2 C4_0 C -0.8636882845 -0.1366055496 -0.6664139562 C3 -0.0094750000 2 C6_0 C -0.8748480964 -0.3494403500 -0.7049767002 C3 -0.1201610000 2 H7_0 H -0.8854400312 -0.2884562501 -0.7541108294 H 0.1201610000 0 O0_0 O -0.8547940732 0.1766816836 -0.6534320086 O1 -0.3770620000 2 O1_0 O -0.8757652054 0.2466378831 -0.7037069060 O1 -0.3770620000 2 C5_0 C -0.8665706116 -0.2978198720 -0.6730146558 C3 -0.1201610000 2 H4_0 H -0.8576697435 -0.0924484660 -0.6419626776 H 0.1201610000 0 H6_0 H -0.8788216318 -0.4764076104 -0.7103752480 H 0.1201610000 0 H5_0 H -0.8619894254 -0.3845413523 -0.6536697281 H 0.1201610000 0 H3_1 H -0.9200750234 -0.5211197187 -0.8629077420 H 0.0677642000 0 C1_1 C -0.9848155117 -0.5539775021 -0.8773422232 C4 -0.1639421000 3 C11_1 C -0.9598519611 -0.6428564186 -0.9069859902 C3 0.0995224000 2 H1_1 H -1.0320916463 -0.6273433410 -0.8624893057 H 0.0677642000 0 H2_1 H -1.0236315880 -0.4428532601 -0.8831727004 H 0.0677642000 0 S0_1 S -0.9130838742 -0.5408605663 -0.9394036196 S2 -0.0456008000 3 C10_1 C -0.9706125661 -0.8015506764 -0.9138152923 C3 -0.1193350000 2 C8_1 C -0.9073314387 -0.7108836514 -0.9626479011 C3 0.4517458000 2 C9_1 C -0.9395283604 -0.8432567456 -0.9451603980 C3 -0.4854364000 2 H8_1 H -1.0028105662 -0.8865554692 -0.8974658104 H 0.1201610000 0 N0_1 N -0.8748622983 -0.7220833980 -0.9933235554 N -0.5066723000 2 C0_1 C -0.9385124714 -0.9997624135 -0.9573969761 C2 0.5043514000 1 C2_1 C -0.8548458673 -0.6079318425 -1.0157708621 C3 0.4659746000 2 H0_1 H -0.8707049903 -0.8357129274 -1.0028937364 H 0.3325750000 0 N2_1 N -0.9350914207 -1.1300671126 -0.9674341386 N -0.4826460000 1 C3_1 C -0.8327585635 -0.6535084537 -1.0479170484 C3 -0.3694294000 2 C7_1 C -0.8561639996 -0.4427802485 -1.0091834474 C3 -0.1393062000 2 N1_1 N -0.8323972263 -0.8164600447 -1.0583593266 N 0.6580224000 2 C4_1 C -0.8110991384 -0.5378447767 -1.0710988732 C3 -0.0094750000 2 C6_1 C -0.8349292679 -0.3310053991 -1.0323703724 C3 -0.1201610000 2 H7_1 H -0.8749612414 -0.3984666434 -0.9856572741 H 0.1201610000 0 O0_1 O -0.8360626336 -0.9266250104 -1.0376842190 O1 -0.3770620000 2 O1_1 O -0.8275791642 -0.8467389130 -1.0875436990 O1 -0.3770620000 2 C5_1 C -0.8112807030 -0.3776164022 -1.0635522036 C3 -0.1201610000 2 H4_1 H -0.7938253593 -0.5801865608 -1.0949287793 H 0.1201610000 0 H6_1 H -0.8371220546 -0.2049895705 -1.0261656669 H 0.1201610000 0 H5_1 H -0.7942010672 -0.2882324635 -1.0814801410 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_988 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.9289278669 _cell_length_b 7.1847296925 _cell_length_c 21.2561107122 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.0883468840 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4880310106 0.1201012265 -0.6795913519 S2 -0.0456008000 3 C8_0 C -0.6421069942 0.3356456432 -0.6993445050 C3 0.4517458000 2 C11_0 C -0.6266265963 0.1472867817 -0.6002256339 C3 0.0995224000 2 N0_0 N -0.6188679843 0.4176710343 -0.7577844208 N -0.5066723000 2 C9_0 C -0.8024661209 0.4235203204 -0.6457380871 C3 -0.4854364000 2 C1_0 C -0.5607906688 0.0022704099 -0.5526219078 C4 -0.1639421000 3 C10_0 C -0.7896976491 0.3140941278 -0.5900363321 C3 -0.1193350000 2 C2_0 C -0.4755747370 0.3600816301 -0.8155563338 C3 0.4659746000 2 H0_0 H -0.7262212356 0.5491673761 -0.7606822216 H 0.3325750000 0 C0_0 C -0.9615109859 0.5985085545 -0.6479071626 C2 0.5043514000 1 H1_0 H -0.2875552863 -0.0302567063 -0.5537070239 H 0.0677642000 0 H2_0 H -0.6921104777 -0.1290399656 -0.5615286270 H 0.0677642000 0 H3_0 H -0.6481051423 0.0531574096 -0.5052464370 H 0.0677642000 0 H8_0 H -0.8997741959 0.3588658863 -0.5438538723 H 0.1201610000 0 C3_0 C -0.4893144479 0.4787105009 -0.8696616069 C3 -0.3694294000 2 C7_0 C -0.3105915306 0.1864973294 -0.8256618125 C3 -0.1393062000 2 N2_0 N -1.0971220086 0.7432635536 -0.6503335213 N -0.4826460000 1 N1_0 N -0.6504597079 0.6579895785 -0.8664139895 N 0.6580224000 2 C4_0 C -0.3491207312 0.4207523240 -0.9295569668 C3 -0.0094750000 2 C6_0 C -0.1706769880 0.1331352486 -0.8848868627 C3 -0.1201610000 2 H7_0 H -0.2914908122 0.0906284510 -0.7865484363 H 0.1201610000 0 O0_0 O -0.7943751279 0.7154133111 -0.8142138542 O1 -0.3770620000 2 O1_0 O -0.6488991703 0.7546437727 -0.9152752351 O1 -0.3770620000 2 C5_0 C -0.1902247361 0.2500076936 -0.9374651884 C3 -0.1201610000 2 H4_0 H -0.3732887147 0.5137642170 -0.9692837272 H 0.1201610000 0 H6_0 H -0.0426079089 -0.0012474738 -0.8901743243 H 0.1201610000 0 H5_0 H -0.0846981521 0.2074988139 -0.9842575999 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_989 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 38.8441397354 _cell_length_b 3.8842169264 _cell_length_c 16.2375548286 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.1861162101 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3893933824 0.5510736834 0.4124484136 S2 -0.0456008000 3 C8_0 C 0.3990163503 0.7382012368 0.5012201013 C3 0.4517458000 2 C11_0 C 0.4336733123 0.4991767459 0.3640592118 C3 0.0995224000 2 N0_0 N 0.3752202976 0.8381344420 0.5734739985 N -0.5066723000 2 C9_0 C 0.4356608878 0.7582553899 0.4924831036 C3 -0.4854364000 2 C1_0 C 0.4439113278 0.3508659010 0.2775405287 C4 -0.1639421000 3 C10_0 C 0.4549459746 0.6205113206 0.4144204971 C3 -0.1193350000 2 C2_0 C 0.3400905782 0.9161087429 0.5869519123 C3 0.4659746000 2 H0_0 H 0.3847490832 0.8686859377 0.6276781832 H 0.3325750000 0 C0_0 C 0.4512647925 0.9147619837 0.5535537958 C2 0.5043514000 1 H1_0 H 0.4254421950 0.1513752904 0.2670614243 H 0.0677642000 0 H2_0 H 0.4701832902 0.2339691153 0.2681272439 H 0.0677642000 0 H3_0 H 0.4450667037 0.5487932518 0.2285183632 H 0.0677642000 0 H8_0 H 0.4836614988 0.6201608375 0.3965741129 H 0.1201610000 0 C3_0 C 0.3201651784 1.0024134310 0.6699420242 C3 -0.3694294000 2 C7_0 C 0.3215225345 0.9200229852 0.5210675587 C3 -0.1393062000 2 N2_0 N 0.4637598833 1.0520290741 0.6040885473 N -0.4826460000 1 N1_0 N 0.3354526826 1.0118700939 0.7426029974 N 0.6580224000 2 C4_0 C 0.2840346345 1.0824467130 0.6835881330 C3 -0.0094750000 2 C6_0 C 0.2859763987 0.9982986782 0.5363736048 C3 -0.1201610000 2 H7_0 H 0.3353992777 0.8693922091 0.4563037480 H 0.1201610000 0 O0_0 O 0.3681962725 0.9525500341 0.7332879365 O1 -0.3770620000 2 O1_0 O 0.3163311662 1.0769593481 0.8135286977 O1 -0.3770620000 2 C5_0 C 0.2666848785 1.0789069576 0.6180940449 C3 -0.1201610000 2 H4_0 H 0.2704279430 1.1469180768 0.7477001288 H 0.1201610000 0 H6_0 H 0.2731357896 0.9989510077 0.4831145678 H 0.1201610000 0 H5_0 H 0.2386179716 1.1396201274 0.6299323011 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_990 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.7351954513 _cell_length_b 7.0959927758 _cell_length_c 18.9956183068 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.6787243638 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9296418768 0.8042513273 0.8889334839 S2 -0.0456008000 3 C8_0 C -0.9518786133 0.7890687467 0.9744473943 C3 0.4517458000 2 C11_0 C -1.0191696567 0.7290553309 0.8512633321 C3 0.0995224000 2 N0_0 N -0.9050189920 0.8205522032 1.0368531663 N -0.5066723000 2 C9_0 C -1.0273464633 0.7269691949 0.9730869473 C3 -0.4854364000 2 C1_0 C -1.0378118643 0.7110732842 0.7726602024 C4 -0.1639421000 3 C10_0 C -1.0643251853 0.6931429126 0.9028169060 C3 -0.1193350000 2 C2_0 C -0.8337342312 0.8966283308 1.0521868948 C3 0.4659746000 2 H0_0 H -0.9260991379 0.7809737267 1.0831527930 H 0.3325750000 0 C0_0 C -1.0622878301 0.7030982090 1.0349051312 C2 0.5043514000 1 H1_0 H -1.0674266187 0.8362591751 0.7485243887 H 0.0677642000 0 H2_0 H -1.0750488910 0.5887598804 0.7602307740 H 0.0677642000 0 H3_0 H -0.9868870575 0.6918057466 0.7465449651 H 0.0677642000 0 H8_0 H -1.1226850010 0.6431639107 0.8914575435 H 0.1201610000 0 C3_0 C -0.7997534353 0.9154223707 1.1249398453 C3 -0.3694294000 2 C7_0 C -0.7900823596 0.9601390760 0.9998588005 C3 -0.1393062000 2 N2_0 N -1.0917288593 0.6856761227 1.0862059688 N -0.4826460000 1 N1_0 N -0.8384053646 0.8618340823 1.1831142445 N 0.6580224000 2 C4_0 C -0.7251125329 0.9835634135 1.1421888602 C3 -0.0094750000 2 C6_0 C -0.7167711510 1.0271127340 1.0180441095 C3 -0.1201610000 2 H7_0 H -0.8141124302 0.9555032096 0.9441868785 H 0.1201610000 0 O0_0 O -0.8103562629 0.9003404163 1.2452049960 O1 -0.3770620000 2 O1_0 O -0.9008996821 0.7721133480 1.1708887083 O1 -0.3770620000 2 C5_0 C -0.6831644113 1.0362716495 1.0893375426 C3 -0.1201610000 2 H4_0 H -0.7002985470 0.9889409802 1.1976737767 H 0.1201610000 0 H6_0 H -0.6839681368 1.0718288109 0.9763822128 H 0.1201610000 0 H5_0 H -0.6247542487 1.0841375805 1.1027067935 H 0.1201610000 0 H3_1 H -0.8037548716 1.0075088902 0.8099147000 H 0.0677642000 0 C1_1 C -0.7649116947 1.1277855842 0.8082876330 C4 -0.1639421000 3 C11_1 C -0.7018544737 1.0851608576 0.7662025119 C3 0.0995224000 2 H1_1 H -0.7987458426 1.2500571640 0.7873694771 H 0.0677642000 0 H2_1 H -0.7406027306 1.1619785585 0.8628997463 H 0.0677642000 0 S0_1 S -0.7209748840 1.0120597065 0.6782734060 S2 -0.0456008000 3 C10_1 C -0.6252234319 1.0991461420 0.7865788397 C3 -0.1193350000 2 C8_1 C -0.6256316769 1.0002932934 0.6678212273 C3 0.4517458000 2 C9_1 C -0.5811583016 1.0521405053 0.7314042241 C3 -0.4854364000 2 H8_1 H -0.6001868861 1.1446108283 0.8392448692 H 0.1201610000 0 N0_1 N -0.5956220571 0.9342560274 0.6096280998 N -0.5066723000 2 C0_1 C -0.5010069153 1.0573726560 0.7392320405 C2 0.5043514000 1 C2_1 C -0.6264812324 0.9167141698 0.5399726023 C3 0.4659746000 2 H0_1 H -0.5401797560 0.8852064753 0.6178473246 H 0.3325750000 0 N2_1 N -0.4344333896 1.0624140301 0.7452707768 N -0.4826460000 1 C3_1 C -0.5846469382 0.8265952902 0.4896569446 C3 -0.3694294000 2 C7_1 C -0.6992483750 0.9869229743 0.5133832483 C3 -0.1393062000 2 N1_1 N -0.5093637959 0.7533193492 0.5087215989 N 0.6580224000 2 C4_1 C -0.6157730078 0.8093938405 0.4179024190 C3 -0.0094750000 2 C6_1 C -0.7287726222 0.9689925979 0.4424648322 C3 -0.1201610000 2 H7_1 H -0.7319345689 1.0617198054 0.5490990966 H 0.1201610000 0 O0_1 O -0.4759207981 0.6765881903 0.4626005725 O1 -0.3770620000 2 O1_1 O -0.4776798828 0.7695996734 0.5723744611 O1 -0.3770620000 2 C5_1 C -0.6872013617 0.8791175972 0.3940099576 C3 -0.1201610000 2 H4_1 H -0.5816040195 0.7417545087 0.3817431831 H 0.1201610000 0 H6_1 H -0.7850143533 1.0270404572 0.4242819318 H 0.1201610000 0 H5_1 H -0.7103805277 0.8666282481 0.3382214015 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_991 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1218831390 _cell_length_b 9.0612548381 _cell_length_c 18.9177878272 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.6850827875 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1378667460 0.9580051736 -0.2203800614 S2 -0.0456008000 3 C8_0 C 0.1644169579 1.1431235866 -0.2059529726 C3 0.4517458000 2 C11_0 C 0.1968053162 0.9073804066 -0.1356126352 C3 0.0995224000 2 N0_0 N 0.1339357525 1.2586267883 -0.2510407326 N -0.5066723000 2 C9_0 C 0.2187098370 1.1630758120 -0.1373820959 C3 -0.4854364000 2 C1_0 C 0.1984252525 0.7505550224 -0.1119326659 C4 -0.1639421000 3 C10_0 C 0.2358802808 1.0281821160 -0.0982726876 C3 -0.1193350000 2 C2_0 C 0.0796062163 1.2629213698 -0.3182539008 C3 0.4659746000 2 H0_0 H 0.1481240790 1.3639752815 -0.2307113609 H 0.3325750000 0 C0_0 C 0.2504596569 1.3014151446 -0.1088309454 C2 0.5043514000 1 H1_0 H 0.2479782532 0.7383299344 -0.0610613288 H 0.0677642000 0 H2_0 H 0.2221979719 0.6753890512 -0.1508092001 H 0.0677642000 0 H3_0 H 0.1266446144 0.7128698256 -0.1046357821 H 0.0677642000 0 H8_0 H 0.2737176765 1.0229146205 -0.0432438007 H 0.1201610000 0 C3_0 C 0.0477719931 1.4013842008 -0.3508024407 C3 -0.3694294000 2 C7_0 C 0.0523422121 1.1346120672 -0.3590809925 C3 -0.1393062000 2 N2_0 N 0.2772615868 1.4150702858 -0.0834333016 N -0.4826460000 1 N1_0 N 0.0717148954 1.5410301797 -0.3164999829 N 0.6580224000 2 C4_0 C -0.0089201277 1.4062139806 -0.4193088136 C3 -0.0094750000 2 C6_0 C -0.0039896138 1.1422498846 -0.4262390845 C3 -0.1201610000 2 H7_0 H 0.0773462850 1.0269149104 -0.3386952464 H 0.1201610000 0 O0_0 O 0.1199068874 1.5429981250 -0.2535742654 O1 -0.3770620000 2 O1_0 O 0.0453266742 1.6574928734 -0.3488772322 O1 -0.3770620000 2 C5_0 C -0.0351037233 1.2783458816 -0.4572307100 C3 -0.1201610000 2 H4_0 H -0.0316468909 1.5140559359 -0.4409486402 H 0.1201610000 0 H6_0 H -0.0250742850 1.0400481159 -0.4548547426 H 0.1201610000 0 H5_0 H -0.0792829553 1.2824152360 -0.5101994377 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_992 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 8.1400510180 _cell_length_b 13.0996590715 _cell_length_c 22.7222676507 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4996609160 0.6377201117 0.4080887836 S2 -0.0456008000 3 C8_0 C 0.7020617667 0.6203416199 0.3876021171 C3 0.4517458000 2 C11_0 C 0.5457987585 0.6329034268 0.4828784676 C3 0.0995224000 2 N0_0 N 0.7646299105 0.6178879341 0.3316008428 N -0.5066723000 2 C9_0 C 0.8010478260 0.6089354012 0.4378559904 C3 -0.4854364000 2 C1_0 C 0.4154905126 0.6491894430 0.5280139813 C4 -0.1639421000 3 C10_0 C 0.7099198777 0.6164106703 0.4912938904 C3 -0.1193350000 2 C2_0 C 0.6913614117 0.6233394956 0.2775083830 C3 0.4659746000 2 H0_0 H 0.8911290893 0.6106009699 0.3276628072 H 0.3325750000 0 C0_0 C 0.9715031101 0.5918245645 0.4352210907 C2 0.5043514000 1 H1_0 H 0.3865203209 0.7308612835 0.5325432560 H 0.0677642000 0 H2_0 H 0.4572536852 0.6211619761 0.5709763053 H 0.0677642000 0 H3_0 H 0.3013553455 0.6095431627 0.5162878510 H 0.0677642000 0 H8_0 H 0.7662988279 0.6075007658 0.5343227993 H 0.1201610000 0 C3_0 C 0.7892833909 0.6167276356 0.2250510403 C3 -0.3694294000 2 C7_0 C 0.5201264432 0.6354286275 0.2695648550 C3 -0.1393062000 2 N2_0 N 1.1134337763 0.5773855992 0.4327376517 N -0.4826460000 1 N1_0 N 0.9649158314 0.6090961075 0.2263039698 N 0.6580224000 2 C4_0 C 0.7154497950 0.6192633842 0.1691749088 C3 -0.0094750000 2 C6_0 C 0.4502978838 0.6392832487 0.2140606066 C3 -0.1201610000 2 H7_0 H 0.4392882354 0.6412672620 0.3074840693 H 0.1201610000 0 O0_0 O 1.0393085909 0.6093280600 0.2753018371 O1 -0.3770620000 2 O1_0 O 1.0425463145 0.6029636723 0.1790296736 O1 -0.3770620000 2 C5_0 C 0.5478227941 0.6306827014 0.1632836544 C3 -0.1201610000 2 H4_0 H 0.7955668469 0.6117830580 0.1312072319 H 0.1201610000 0 H6_0 H 0.3173675792 0.6471173453 0.2102545937 H 0.1201610000 0 H5_0 H 0.4917556295 0.6323753760 0.1197839692 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_993 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3831489087 _cell_length_b 27.2646155505 _cell_length_c 5.6307557784 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.0647385685 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4754905102 0.3452271749 -0.3690663105 S2 -0.0456008000 3 C8_0 C -0.2557506827 0.3502906953 -0.2408218533 C3 0.4517458000 2 C11_0 C -0.4842129154 0.3077610869 -0.1244843895 C3 0.0995224000 2 N0_0 N -0.1525091941 0.3771811739 -0.3332840187 N -0.5066723000 2 C9_0 C -0.1919538925 0.3229031517 -0.0145362213 C3 -0.4854364000 2 C1_0 C -0.6526181087 0.2913717065 -0.1191598989 C4 -0.1639421000 3 C10_0 C -0.3233471497 0.2989971510 0.0479873561 C3 -0.1193350000 2 C2_0 C -0.1884073589 0.4072841438 -0.5409139527 C3 0.4659746000 2 H0_0 H -0.0226346022 0.3771492347 -0.2263470008 H 0.3325750000 0 C0_0 C -0.0176883234 0.3224802512 0.1396959194 C2 0.5043514000 1 H1_0 H -0.6556363627 0.2514175688 -0.0976603381 H 0.0677642000 0 H2_0 H -0.7573580393 0.3014544113 -0.2946086387 H 0.0677642000 0 H3_0 H -0.6780166311 0.3083564005 0.0406453432 H 0.0677642000 0 H8_0 H -0.2982776265 0.2767231946 0.2181391301 H 0.1201610000 0 C3_0 C -0.0523280809 0.4315757348 -0.5921444217 C3 -0.3694294000 2 C7_0 C -0.3558222915 0.4154360410 -0.7169362910 C3 -0.1393062000 2 N2_0 N 0.1275532052 0.3237258584 0.2678729258 N -0.4826460000 1 N1_0 N 0.1237724514 0.4278855730 -0.4281664762 N 0.6580224000 2 C4_0 C -0.0865366556 0.4606583857 -0.8107481994 C3 -0.0094750000 2 C6_0 C -0.3864243823 0.4443027154 -0.9309211751 C3 -0.1201610000 2 H7_0 H -0.4647026459 0.3984233873 -0.6881357598 H 0.1201610000 0 O0_0 O 0.1621349629 0.4035346673 -0.2232130883 O1 -0.3770620000 2 O1_0 O 0.2355614201 0.4491309844 -0.4878028504 O1 -0.3770620000 2 C5_0 C -0.2513768100 0.4672889781 -0.9801720015 C3 -0.1201610000 2 H4_0 H 0.0228809465 0.4773746560 -0.8389618879 H 0.1201610000 0 H6_0 H -0.5174777022 0.4484875235 -1.0636926825 H 0.1201610000 0 H5_0 H -0.2766219118 0.4899496020 -1.1493165084 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_994 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8954491049 _cell_length_b 20.5817571032 _cell_length_c 15.0399192864 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.6925339574 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5791829424 0.1258275085 0.2861852279 S2 -0.0456008000 3 C8_0 C -0.5646185262 0.1357870650 0.1717074699 C3 0.4517458000 2 C11_0 C -0.3861432734 0.0496348042 0.2726015671 C3 0.0995224000 2 N0_0 N -0.6891259714 0.1878910693 0.1300932610 N -0.5066723000 2 C9_0 C -0.4062957905 0.0814531860 0.1246856895 C3 -0.4854364000 2 C1_0 C -0.3288434931 0.0130894579 0.3544459970 C4 -0.1639421000 3 C10_0 C -0.3073835893 0.0328353543 0.1831984798 C3 -0.1193350000 2 C2_0 C -0.8529255772 0.2439491586 0.1644919822 C3 0.4659746000 2 H0_0 H -0.6712411611 0.1852693741 0.0605978490 H 0.3325750000 0 C0_0 C -0.3507398793 0.0769798952 0.0296559188 C2 0.5043514000 1 H1_0 H -0.1903766051 -0.0323912602 0.3340800150 H 0.0677642000 0 H2_0 H -0.5767718492 0.0008155378 0.3989510618 H 0.0677642000 0 H3_0 H -0.1739087107 0.0415755205 0.3950069839 H 0.0677642000 0 H8_0 H -0.1793805391 -0.0122417203 0.1578815180 H 0.1201610000 0 C3_0 C -0.9766033966 0.2900717460 0.1059240343 C3 -0.3694294000 2 C7_0 C -0.9108451283 0.2596995155 0.2573305021 C3 -0.1393062000 2 N2_0 N -0.3047539832 0.0748477486 -0.0494012328 N -0.4826460000 1 N1_0 N -0.9514120480 0.2794308098 0.0108956935 N 0.6580224000 2 C4_0 C -1.1400576322 0.3480707764 0.1403854352 C3 -0.0094750000 2 C6_0 C -1.0713570691 0.3169593326 0.2897909131 C3 -0.1201610000 2 H7_0 H -0.8269662804 0.2272886086 0.3062065663 H 0.1201610000 0 O0_0 O -0.7930890953 0.2294937659 -0.0248081898 O1 -0.3770620000 2 O1_0 O -1.0883396198 0.3191026884 -0.0350303154 O1 -0.3770620000 2 C5_0 C -1.1863812974 0.3620424197 0.2314669362 C3 -0.1201610000 2 H4_0 H -1.2300288663 0.3806606412 0.0924605944 H 0.1201610000 0 H6_0 H -1.1062871119 0.3271913781 0.3618245220 H 0.1201610000 0 H5_0 H -1.3135125003 0.4067192243 0.2587304500 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_995 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 42.1832460773 _cell_length_b 28.9895518575 _cell_length_c 3.8925851176 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0717723531 -0.1075215491 -0.1278751881 S2 -0.0456008000 3 C8_0 C -0.0753731313 -0.1658170560 -0.0495386086 C3 0.4517458000 2 C11_0 C -0.0328358461 -0.1127050198 -0.2655754477 C3 0.0995224000 2 N0_0 N -0.1014266746 -0.1876278829 0.0858952468 N -0.5066723000 2 C9_0 C -0.0469950068 -0.1885623991 -0.1340060078 C3 -0.4854364000 2 C1_0 C -0.0152578491 -0.0704859936 -0.3747665556 C4 -0.1639421000 3 C10_0 C -0.0230226406 -0.1577212743 -0.2554808409 C3 -0.1193350000 2 C2_0 C -0.1309679414 -0.1712386930 0.1695737695 C3 0.4659746000 2 H0_0 H -0.0988742641 -0.2219872345 0.1537457201 H 0.3325750000 0 C0_0 C -0.0428149072 -0.2365465556 -0.0946228434 C2 0.5043514000 1 H1_0 H -0.0135745575 -0.0449435114 -0.1662321248 H 0.0677642000 0 H2_0 H -0.0269759915 -0.0532846724 -0.5921060046 H 0.0677642000 0 H3_0 H 0.0089194258 -0.0799192807 -0.4492664661 H 0.0677642000 0 H8_0 H 0.0003609970 -0.1696680210 -0.3347117460 H 0.1201610000 0 C3_0 C -0.1532536561 -0.2002852350 0.3450441401 C3 -0.3694294000 2 C7_0 C -0.1412658226 -0.1260815854 0.0913436036 C3 -0.1393062000 2 N2_0 N -0.0397072478 -0.2764168007 -0.0593593736 N -0.4826460000 1 N1_0 N -0.1454732039 -0.2458767086 0.4595705592 N 0.6580224000 2 C4_0 C -0.1838588746 -0.1843462593 0.4241787939 C3 -0.0094750000 2 C6_0 C -0.1713544957 -0.1108918170 0.1746506200 C3 -0.1201610000 2 H7_0 H -0.1257795287 -0.1022470197 -0.0431635692 H 0.1201610000 0 O0_0 O -0.1190954062 -0.2634196811 0.3744492236 O1 -0.3770620000 2 O1_0 O -0.1646667987 -0.2672266344 0.6445883508 O1 -0.3770620000 2 C5_0 C -0.1930584381 -0.1401023024 0.3404311440 C3 -0.1201610000 2 H4_0 H -0.1995233171 -0.2080909236 0.5581983706 H 0.1201610000 0 H6_0 H -0.1782631265 -0.0758756597 0.1070430738 H 0.1201610000 0 H5_0 H -0.2166254722 -0.1274349439 0.4043247747 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_996 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9373640586 _cell_length_b 7.9475218440 _cell_length_c 15.3925817008 _cell_angle_alpha 90.0000000000 _cell_angle_beta 55.8055649696 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3466081209 0.2684463625 0.0392463294 S2 -0.0456008000 3 C8_0 C -0.3250862549 0.3495310535 -0.0732182323 C3 0.4517458000 2 C11_0 C -0.1857822340 0.3297908437 0.0025614224 C3 0.0995224000 2 N0_0 N -0.4159271124 0.3448982672 -0.1008942851 N -0.5066723000 2 C9_0 C -0.1963358459 0.4237098662 -0.1366517342 C3 -0.4854364000 2 C1_0 C -0.1382312428 0.2927126517 0.0716812946 C4 -0.1639421000 3 C10_0 C -0.1187960306 0.4098305928 -0.0924402722 C3 -0.1193350000 2 C2_0 C -0.5423868698 0.2749973258 -0.0535653617 C3 0.4659746000 2 H0_0 H -0.3855425877 0.3991181349 -0.1723593210 H 0.3325750000 0 C0_0 C -0.1527835403 0.5074927750 -0.2312041845 C2 0.5043514000 1 H1_0 H -0.1459173824 0.1582568825 0.0908401923 H 0.0677642000 0 H2_0 H -0.1973860645 0.3627560690 0.1461587396 H 0.0677642000 0 H3_0 H -0.0315751248 0.3295625457 0.0312561376 H 0.0677642000 0 H8_0 H -0.0159612678 0.4573153732 -0.1310384469 H 0.1201610000 0 C3_0 C -0.6142974682 0.2868661457 -0.1030900884 C3 -0.3694294000 2 C7_0 C -0.6091960961 0.1917341824 0.0443707870 C3 -0.1393062000 2 N2_0 N -0.1183479642 0.5778917983 -0.3094037266 N -0.4826460000 1 N1_0 N -0.5609114927 0.3742438781 -0.2001927622 N 0.6580224000 2 C4_0 C -0.7427009124 0.2133235473 -0.0572130023 C3 -0.0094750000 2 C6_0 C -0.7365607843 0.1224485101 0.0887928112 C3 -0.1201610000 2 H7_0 H -0.5621716742 0.1809367733 0.0874543121 H 0.1201610000 0 O0_0 O -0.4408913387 0.4321741474 -0.2496296497 O1 -0.3770620000 2 O1_0 O -0.6329127811 0.3935529995 -0.2346901666 O1 -0.3770620000 2 C5_0 C -0.8040573208 0.1308511224 0.0379796443 C3 -0.1201610000 2 H4_0 H -0.7907138392 0.2205152317 -0.0998544684 H 0.1201610000 0 H6_0 H -0.7838100946 0.0600331082 0.1647207590 H 0.1201610000 0 H5_0 H -0.9027115505 0.0718539752 0.0724544821 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_997 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 38.0468392781 _cell_length_b 3.9467628557 _cell_length_c 15.7855404479 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.6669985106 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4146203763 -0.0121063322 -0.1520532783 S2 -0.0456008000 3 C8_0 C -0.3999821204 0.0714844992 -0.2592312173 C3 0.4517458000 2 C11_0 C -0.4536129572 -0.2009138735 -0.1721997356 C3 0.0995224000 2 N0_0 N -0.3692784300 0.2361960712 -0.2935410018 N -0.5066723000 2 C9_0 C -0.4245928324 -0.0520073886 -0.3092135349 C3 -0.4854364000 2 C1_0 C -0.4802589733 -0.3273190370 -0.0993483824 C4 -0.1639421000 3 C10_0 C -0.4548837682 -0.2061122310 -0.2583050274 C3 -0.1193350000 2 C2_0 C -0.3421985610 0.3714255805 -0.2563053740 C3 0.4659746000 2 H0_0 H -0.3651997870 0.2803763618 -0.3592214929 H 0.3325750000 0 C0_0 C -0.4198582884 -0.0198172623 -0.3991835182 C2 0.5043514000 1 H1_0 H -0.4990689396 -0.4989186243 -0.1232452278 H 0.0677642000 0 H2_0 H -0.4958466370 -0.1185950205 -0.0655392971 H 0.0677642000 0 H3_0 H -0.4672430322 -0.4624562566 -0.0520950225 H 0.0677642000 0 H8_0 H -0.4765961780 -0.3213449397 -0.2852415565 H 0.1201610000 0 C3_0 C -0.3134446696 0.5477781978 -0.3082117861 C3 -0.3694294000 2 C7_0 C -0.3407836876 0.3488914568 -0.1676823467 C3 -0.1393062000 2 N2_0 N -0.4160633365 0.0095737351 -0.4739817434 N -0.4826460000 1 N1_0 N -0.3129048011 0.6138844723 -0.3979140228 N 0.6580224000 2 C4_0 C -0.2847572464 0.6756334028 -0.2720219753 C3 -0.0094750000 2 C6_0 C -0.3124338197 0.4796349541 -0.1331200486 C3 -0.1201610000 2 H7_0 H -0.3619928744 0.2250153026 -0.1242793031 H 0.1201610000 0 O0_0 O -0.2891974284 0.8001192730 -0.4370145489 O1 -0.3770620000 2 O1_0 O -0.3367109455 0.4852536508 -0.4356125694 O1 -0.3770620000 2 C5_0 C -0.2839249210 0.6398338199 -0.1853668059 C3 -0.1201610000 2 H4_0 H -0.2635156248 0.8067798372 -0.3136162052 H 0.1201610000 0 H6_0 H -0.3126306913 0.4572709526 -0.0642392137 H 0.1201610000 0 H5_0 H -0.2615716970 0.7403209242 -0.1581376802 H 0.1201610000 0 H5_1 H -0.2424637098 0.2363041907 -0.0766207109 H 0.1201610000 0 C5_1 C -0.2198400810 0.1362553237 -0.0503828849 C3 -0.1201610000 2 C4_1 C -0.2184448844 0.1719638388 0.0359999122 C3 -0.0094750000 2 C6_1 C -0.1915917976 -0.0238835197 -0.1035446282 C3 -0.1201610000 2 C3_1 C -0.1894036390 0.0453694109 0.0710352750 C3 -0.3694294000 2 H4_1 H -0.2395127198 0.3023370894 0.0783118764 H 0.1201610000 0 C7_1 C -0.1628800881 -0.1531381705 -0.0701650500 C3 -0.1393062000 2 H6_1 H -0.1918505441 -0.0471151766 -0.1722334875 H 0.1201610000 0 N1_1 N -0.1894836107 0.1109151493 0.1606215801 N 0.6580224000 2 C2_1 C -0.1607760045 -0.1288697394 0.0181067985 C3 0.4659746000 2 H7_1 H -0.1418904042 -0.2771500652 -0.1141864705 H 0.1201610000 0 O0_1 O -0.1652531206 -0.0155595209 0.1972697617 O1 -0.3770620000 2 O1_1 O -0.2132686878 0.2940661916 0.2006314668 O1 -0.3770620000 2 N0_1 N -0.1331500193 -0.2595767735 0.0538588168 N -0.5066723000 2 C8_1 C -0.1020076789 -0.4136524985 0.0178007694 C3 0.4517458000 2 H0_1 H -0.1366367693 -0.2132924975 0.1194012333 H 0.3325750000 0 S0_1 S -0.0888146888 -0.5090866311 -0.0893001861 S2 -0.0456008000 3 C9_1 C -0.0755993418 -0.5126305799 0.0655136471 C3 -0.4854364000 2 C11_1 C -0.0479919729 -0.6679640568 -0.0723151674 C3 0.0995224000 2 C0_1 C -0.0787627496 -0.4675675320 0.1548793316 C2 0.5043514000 1 C10_1 C -0.0450884737 -0.6549161737 0.0128584706 C3 -0.1193350000 2 C1_1 C -0.0216200665 -0.7869412395 -0.1466495178 C4 -0.1639421000 3 N2_1 N -0.0812580492 -0.4293232671 0.2292129477 N -0.4826460000 1 H8_1 H -0.0216241610 -0.7398269316 0.0380352975 H 0.1201610000 0 H1_1 H 0.0013190941 -0.9035880458 -0.1240048642 H 0.0677642000 0 H2_1 H -0.0115651919 -0.5756887689 -0.1892431523 H 0.0677642000 0 H3_1 H -0.0336346514 -0.9711118442 -0.1856419861 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_998 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9936579794 _cell_length_b 14.3613852486 _cell_length_c 18.1101452689 _cell_angle_alpha 90.0000000000 _cell_angle_beta 49.6102880159 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2748037028 0.0670491125 0.6115848035 S2 -0.0456008000 3 C8_0 C -1.3846322781 0.1583065882 0.6302801815 C3 0.4517458000 2 C11_0 C -1.1618013112 0.1395131144 0.6151063910 C3 0.0995224000 2 N0_0 N -1.4973504023 0.1536895699 0.6287020094 N -0.5066723000 2 C9_0 C -1.3340320435 0.2420830971 0.6391777321 C3 -0.4854364000 2 C1_0 C -1.0400451742 0.0996652921 0.6076273110 C4 -0.1639421000 3 C10_0 C -1.2064176872 0.2302449840 0.6292197352 C3 -0.1193350000 2 C2_0 C -1.5701451007 0.0781095679 0.6315325550 C3 0.4659746000 2 H0_0 H -1.5266714692 0.2147892256 0.6150036050 H 0.3325750000 0 C0_0 C -1.4095317468 0.3264270372 0.6599389578 C2 0.5043514000 1 H1_0 H -0.9780681839 0.1566248988 0.6064954387 H 0.0677642000 0 H2_0 H -0.9641539274 0.0580630961 0.5413751550 H 0.0677642000 0 H3_0 H -1.0821274806 0.0545553190 0.6700006608 H 0.0677642000 0 H8_0 H -1.1508420944 0.2871822780 0.6333724245 H 0.1201610000 0 C3_0 C -1.6504001943 0.0857775466 0.5983107778 C3 -0.3694294000 2 C7_0 C -1.5685814971 -0.0099034413 0.6654542960 C3 -0.1393062000 2 N2_0 N -1.4793805540 0.3937757446 0.6805422090 N -0.4826460000 1 N1_0 N -1.6558779581 0.1709097327 0.5592261703 N 0.6580224000 2 C4_0 C -1.7215507833 0.0082565258 0.5982430666 C3 -0.0094750000 2 C6_0 C -1.6406343017 -0.0852980485 0.6655936128 C3 -0.1201610000 2 H7_0 H -1.5149462354 -0.0181974841 0.6957577984 H 0.1201610000 0 O0_0 O -1.6179295136 0.2459242491 0.5744247945 O1 -0.3770620000 2 O1_0 O -1.6957143104 0.1690275191 0.5106481976 O1 -0.3770620000 2 C5_0 C -1.7171856465 -0.0771473196 0.6314873808 C3 -0.1201610000 2 H4_0 H -1.7797227727 0.0179703267 0.5713755003 H 0.1201610000 0 H6_0 H -1.6388161160 -0.1516782256 0.6939428344 H 0.1201610000 0 H5_0 H -1.7747683406 -0.1366958232 0.6330508420 H 0.1201610000 0 H5_1 H -1.2498621378 -0.1452736147 0.6216396918 H 0.1201610000 0 C5_1 C -1.1977578445 -0.2045981984 0.6257702221 C3 -0.1201610000 2 C4_1 C -1.2127475759 -0.2924032428 0.6020069992 C3 -0.0094750000 2 C6_1 C -1.1181010375 -0.1937796146 0.6573692772 C3 -0.1201610000 2 C3_1 C -1.1496246864 -0.3700442301 0.6096588063 C3 -0.3694294000 2 H4_1 H -1.2726552236 -0.3031546182 0.5765468766 H 0.1201610000 0 C7_1 C -1.0527256877 -0.2691634010 0.6636750569 C3 -0.1393062000 2 H6_1 H -1.1090327944 -0.1252528783 0.6790082116 H 0.1201610000 0 N1_1 N -1.1709345016 -0.4585936024 0.5836675395 N 0.6580224000 2 C2_1 C -1.0648144847 -0.3597997271 0.6392534795 C3 0.4659746000 2 H7_1 H -0.9979693637 -0.2590663112 0.6929701980 H 0.1201610000 0 O0_1 O -1.2253134984 -0.4612784697 0.5441991247 O1 -0.3770620000 2 O1_1 O -1.1335021009 -0.5323261540 0.6014081669 O1 -0.3770620000 2 N0_1 N -0.9999743590 -0.4356275705 0.6435724208 N -0.5066723000 2 C8_1 C -0.8861204732 -0.4417019940 0.6435624188 C3 0.4517458000 2 H0_1 H -1.0330469454 -0.4970745137 0.6329897858 H 0.3325750000 0 S0_1 S -0.7750491416 -0.3519795185 0.6258311368 S2 -0.0456008000 3 C9_1 C -0.8348892753 -0.5269463868 0.6493927762 C3 -0.4854364000 2 C11_1 C -0.6622472045 -0.4264915800 0.6277459597 C3 0.0995224000 2 C0_1 C -0.9024370872 -0.6117269321 0.6590507235 C2 0.5043514000 1 C10_1 C -0.7075674765 -0.5168734380 0.6399957967 C3 -0.1193350000 2 C1_1 C -0.5386892028 -0.3886065538 0.6191519671 C4 -0.1639421000 3 N2_1 N -0.9634747907 -0.6802047182 0.6681127566 N -0.4826460000 1 H8_1 H -0.6519111378 -0.5746760835 0.6428692215 H 0.1201610000 0 H1_1 H -0.4799816898 -0.4465102855 0.6198652427 H 0.0677642000 0 H2_1 H -0.4614658509 -0.3488376364 0.5518396207 H 0.0677642000 0 H3_1 H -0.5781689187 -0.3420897939 0.6801092322 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_999 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2163979231 _cell_length_b 12.9303766822 _cell_length_c 22.7099475874 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.2984390252 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2749565063 0.6387302142 -0.4740277364 S2 -0.0456008000 3 C8_0 C -0.0865921112 0.5895538263 -0.4468219781 C3 0.4517458000 2 C11_0 C -0.1893971597 0.7450120411 -0.5059666790 C3 0.0995224000 2 N0_0 N -0.0539523750 0.5011814798 -0.4144206761 N -0.5066723000 2 C9_0 C 0.0387706537 0.6546322778 -0.4625604135 C3 -0.4854364000 2 C1_0 C -0.2976620760 0.8220284065 -0.5402290439 C4 -0.1639421000 3 C10_0 C -0.0220034845 0.7428221027 -0.4956787117 C3 -0.1193350000 2 C2_0 C -0.1523219706 0.4265967078 -0.3945122036 C3 0.4659746000 2 H0_0 H 0.0687757000 0.4848187498 -0.4017038360 H 0.3325750000 0 C0_0 C 0.2050404112 0.6293503141 -0.4478421014 C2 0.5043514000 1 H1_0 H -0.4246085070 0.8167534558 -0.5297369828 H 0.0677642000 0 H2_0 H -0.2988254248 0.8100752436 -0.5882592586 H 0.0677642000 0 H3_0 H -0.2542561639 0.9009832848 -0.5301482204 H 0.0677642000 0 H8_0 H 0.0586789467 0.8024676069 -0.5096797803 H 0.1201610000 0 C3_0 C -0.0801860489 0.3402156235 -0.3613533788 C3 -0.3694294000 2 C7_0 C -0.3251736486 0.4299661393 -0.4039532952 C3 -0.1393062000 2 N2_0 N 0.3406720904 0.6027036283 -0.4352115306 N -0.4826460000 1 N1_0 N 0.0932373667 0.3276090090 -0.3485708340 N 0.6580224000 2 C4_0 C -0.1790529112 0.2630990623 -0.3397825215 C3 -0.0094750000 2 C6_0 C -0.4197698935 0.3538337450 -0.3818985370 C3 -0.1201610000 2 H7_0 H -0.3877991755 0.4943195908 -0.4275438029 H 0.1201610000 0 O0_0 O 0.1493406217 0.2491993650 -0.3213638138 O1 -0.3770620000 2 O1_0 O 0.1881837333 0.3964781290 -0.3654034594 O1 -0.3770620000 2 C5_0 C -0.3473868373 0.2692546591 -0.3499490206 C3 -0.1201610000 2 H4_0 H -0.1186944969 0.1999179904 -0.3144082242 H 0.1201610000 0 H6_0 H -0.5525732768 0.3616508771 -0.3882203401 H 0.1201610000 0 H5_0 H -0.4236864014 0.2098788635 -0.3328135282 H 0.1201610000 0 C8_1 C -0.3546041704 0.8253371409 -0.3555169910 C3 0.4517458000 2 S0_1 S -0.1503090583 0.8485868987 -0.3318163600 S2 -0.0456008000 3 N0_1 N -0.4530779027 0.7517977931 -0.3342593133 N -0.5066723000 2 C9_1 C -0.4128283903 0.8993163571 -0.3978816017 C3 -0.4854364000 2 C11_1 C -0.1427085340 0.9560952848 -0.3776894498 C3 0.0995224000 2 C2_1 C -0.4167711381 0.6610716161 -0.3046113809 C3 0.4659746000 2 H0_1 H -0.5782247282 0.7623941111 -0.3425907961 H 0.3325750000 0 C0_1 C -0.5701567257 0.8959526409 -0.4292133992 C2 0.5043514000 1 C10_1 C -0.2913163785 0.9734674462 -0.4093374900 C3 -0.1193350000 2 C1_1 C 0.0123035449 1.0142606053 -0.3810872540 C4 -0.1639421000 3 C3_1 C -0.5447169057 0.6006032081 -0.2834235162 C3 -0.3694294000 2 C7_1 C -0.2559436656 0.6218188635 -0.2942257667 C3 -0.1393062000 2 N2_1 N -0.6987268128 0.8936597117 -0.4572346544 N -0.4826460000 1 H8_1 H -0.3125977195 1.0351542804 -0.4418752628 H 0.1201610000 0 H1_1 H -0.0083920634 1.0721816860 -0.4163601300 H 0.0677642000 0 H2_1 H 0.0540810468 1.0555070799 -0.3399109094 H 0.0677642000 0 H3_1 H 0.1117938958 0.9634845759 -0.3920782948 H 0.0677642000 0 N1_1 N -0.7130910671 0.6325535392 -0.2900512004 N 0.6580224000 2 C4_1 C -0.5091423121 0.5062525440 -0.2540135912 C3 -0.0094750000 2 C6_1 C -0.2238481900 0.5291304623 -0.2648895626 C3 -0.1201610000 2 H7_1 H -0.1545626991 0.6635481465 -0.3102407096 H 0.1201610000 0 O0_1 O -0.8174621971 0.5778816477 -0.2688140851 O1 -0.3770620000 2 O1_1 O -0.7531178199 0.7164870574 -0.3166485836 O1 -0.3770620000 2 C5_1 C -0.3501223829 0.4705500946 -0.2443371901 C3 -0.1201610000 2 H4_1 H -0.6111848756 0.4627091291 -0.2398958130 H 0.1201610000 0 H6_1 H -0.0978005199 0.5015652871 -0.2589393793 H 0.1201610000 0 H5_1 H -0.3230637783 0.3967391673 -0.2223739715 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1000 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5172330551 _cell_length_b 8.3424292466 _cell_length_c 22.7432002431 _cell_angle_alpha 96.1886460706 _cell_angle_beta 81.6060524118 _cell_angle_gamma 63.3754038645 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3204386659 0.4902940394 0.8954249842 S2 -0.0456008000 3 C8_0 C 0.3079964538 0.3336232585 0.9373818896 C3 0.4517458000 2 C11_0 C 0.3763403074 0.3458014007 0.8268633391 C3 0.0995224000 2 N0_0 N 0.2617247891 0.3575550488 0.9992496170 N -0.5066723000 2 C9_0 C 0.3478675235 0.1729869188 0.8984742420 C3 -0.4854364000 2 C1_0 C 0.4048621467 0.4094285523 0.7690404965 C4 -0.1639421000 3 C10_0 C 0.3863885180 0.1827315213 0.8359054010 C3 -0.1193350000 2 C2_0 C 0.2203158792 0.5012957469 1.0440724724 C3 0.4659746000 2 H0_0 H 0.2542497505 0.2512438510 1.0172142765 H 0.3325750000 0 C0_0 C 0.3411639995 0.0235470261 0.9202327375 C2 0.5043514000 1 H1_0 H 0.2973417152 0.5547289592 0.7730929468 H 0.0677642000 0 H2_0 H 0.3756450459 0.3316315244 0.7330404271 H 0.0677642000 0 H3_0 H 0.5597929539 0.3927153683 0.7551496327 H 0.0677642000 0 H8_0 H 0.4162407974 0.0726127189 0.7992816840 H 0.1201610000 0 C3_0 C 0.1739146523 0.4917586168 1.1067507939 C3 -0.3694294000 2 C7_0 C 0.2198187260 0.6639330956 1.0319366106 C3 -0.1393062000 2 N2_0 N 0.3335454809 -0.0987069471 0.9393000753 N -0.4826460000 1 N1_0 N 0.1703220842 0.3343754821 1.1257462559 N 0.6580224000 2 C4_0 C 0.1255629385 0.6405872965 1.1528470904 C3 -0.0094750000 2 C6_0 C 0.1726035868 0.8084742546 1.0780207431 C3 -0.1201610000 2 H7_0 H 0.2575397716 0.6808342574 0.9858306223 H 0.1201610000 0 O0_0 O 0.1934358473 0.2037575810 1.0862403990 O1 -0.3770620000 2 O1_0 O 0.1427635401 0.3288243224 1.1808432302 O1 -0.3770620000 2 C5_0 C 0.1235910654 0.7984144107 1.1390179057 C3 -0.1201610000 2 H4_0 H 0.0844412395 0.6296975599 1.1994911420 H 0.1201610000 0 H6_0 H 0.1730109599 0.9314293612 1.0663057207 H 0.1201610000 0 H5_0 H 0.0833827012 0.9140838461 1.1748795866 H 0.1201610000 0 H2_1 H 0.0877247319 0.6895556264 0.7038192063 H 0.0677642000 0 C1_1 C 0.0334951797 0.8329846795 0.6995940834 C4 -0.1639421000 3 C11_1 C -0.0400818097 0.8680768386 0.6424726244 C3 0.0995224000 2 H1_1 H 0.1586863601 0.8661946806 0.7021262122 H 0.0677642000 0 H3_1 H -0.0920362704 0.9168730994 0.7388373993 H 0.0677642000 0 S0_1 S 0.0982970594 0.7139065850 0.5746839473 S2 -0.0456008000 3 C10_1 C -0.2110408867 1.0117933420 0.6338430776 C3 -0.1193350000 2 C8_1 C -0.0729472421 0.8412091776 0.5338697783 C3 0.4517458000 2 C9_1 C -0.2319978744 0.9999713859 0.5723593636 C3 -0.4854364000 2 H8_1 H -0.3213430708 1.1236609939 0.6701890773 H 0.1201610000 0 N0_1 N -0.0631092840 0.8019392780 0.4731116006 N -0.5066723000 2 C0_1 C -0.3908418923 1.1325711909 0.5510974396 C2 0.5043514000 1 C2_1 C 0.0687754820 0.6547803449 0.4284283246 C3 0.4659746000 2 H0_1 H -0.1788055358 0.8972464307 0.4563872016 H 0.3325750000 0 N2_1 N -0.5198392134 1.2427390027 0.5323763800 N -0.4826460000 1 C3_1 C 0.0382248343 0.6498890885 0.3674398270 C3 -0.3694294000 2 C7_1 C 0.2379466845 0.5021801050 0.4388424626 C3 -0.1393062000 2 N1_1 N -0.1239921724 0.7968355463 0.3503034626 N 0.6580224000 2 C4_1 C 0.1702475836 0.4975274923 0.3212330607 C3 -0.0094750000 2 C6_1 C 0.3669272048 0.3547397937 0.3926530646 C3 -0.1201610000 2 H7_1 H 0.2699635673 0.4951945846 0.4838608415 H 0.1201610000 0 O0_1 O -0.1430741475 0.7846114812 0.2964770250 O1 -0.3770620000 2 O1_1 O -0.2454752491 0.9388489774 0.3898054045 O1 -0.3770620000 2 C5_1 C 0.3337177456 0.3509989373 0.3333751120 C3 -0.1201610000 2 H4_1 H 0.1387955656 0.4968479427 0.2760540090 H 0.1201610000 0 H6_1 H 0.4936032226 0.2390428721 0.4030811199 H 0.1201610000 0 H5_1 H 0.4340480318 0.2328486372 0.2974935721 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1001 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 10.9963761824 _cell_length_b 10.9111534968 _cell_length_c 10.9708075352 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.8600739288 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9156209533 -0.4391108208 -0.8868479865 S2 -0.0456008000 3 C8_0 C -0.7642505087 -0.3781374792 -0.8673234160 C3 0.4517458000 2 C11_0 C -0.9755551502 -0.4211405523 -1.0565055428 C3 0.0995224000 2 N0_0 N -0.6553846471 -0.3759743847 -0.7529343852 N -0.5066723000 2 C9_0 C -0.7614482401 -0.3458932294 -0.9896972080 C3 -0.4854364000 2 C1_0 C -1.1108950671 -0.4611686856 -1.1384409706 C4 -0.1639421000 3 C10_0 C -0.8822704386 -0.3706426540 -1.0959659315 C3 -0.1193350000 2 C2_0 C -0.6451976711 -0.3660687300 -0.6248110059 C3 0.4659746000 2 H0_0 H -0.5652136456 -0.3906973187 -0.7596872816 H 0.3325750000 0 C0_0 C -0.6479352600 -0.3000123690 -1.0043829857 C2 0.5043514000 1 H1_0 H -1.1834544366 -0.4285992871 -1.0992335364 H 0.0677642000 0 H2_0 H -1.1182926812 -0.5616889899 -1.1423408582 H 0.0677642000 0 H3_0 H -1.1376466080 -0.4269561036 -1.2389804936 H 0.0677642000 0 H8_0 H -0.8988609373 -0.3498821408 -1.1978772147 H 0.1201610000 0 C3_0 C -0.5240251951 -0.3933116568 -0.5197549057 C3 -0.3694294000 2 C7_0 C -0.7499563263 -0.3261491693 -0.5897726732 C3 -0.1393062000 2 N2_0 N -0.5524531105 -0.2648985515 -1.0167300733 N -0.4826460000 1 N1_0 N -0.4109748938 -0.4369098935 -0.5425615601 N 0.6580224000 2 C4_0 C -0.5106666177 -0.3787468954 -0.3882667827 C3 -0.0094750000 2 C6_0 C -0.7341974040 -0.3097685999 -0.4594808886 C3 -0.1201610000 2 H7_0 H -0.8435055781 -0.3036076862 -0.6668599743 H 0.1201610000 0 O0_0 O -0.4093494655 -0.4296015253 -0.6572799377 O1 -0.3770620000 2 O1_0 O -0.3169775130 -0.4801677137 -0.4497173904 O1 -0.3770620000 2 C5_0 C -0.6140852681 -0.3358827988 -0.3575824912 C3 -0.1201610000 2 H4_0 H -0.4167592620 -0.4018700143 -0.3123927638 H 0.1201610000 0 H6_0 H -0.8170248676 -0.2746404328 -0.4383287790 H 0.1201610000 0 H5_0 H -0.6016444992 -0.3220095605 -0.2552823544 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1002 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8513985558 _cell_length_b 22.6164567589 _cell_length_c 13.5896485210 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.7227341229 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3489854665 0.1137516471 0.1971707857 S2 -0.0456008000 3 C8_0 C -0.3912724068 0.1258120293 0.3216775781 C3 0.4517458000 2 C11_0 C -0.2034788715 0.0418256351 0.2154711536 C3 0.0995224000 2 N0_0 N -0.5169107641 0.1760667681 0.3647093968 N -0.5066723000 2 C9_0 C -0.2982558762 0.0747791709 0.3747940354 C3 -0.4854364000 2 C1_0 C -0.1015329925 0.0050908745 0.1298235784 C4 -0.1639421000 3 C10_0 C -0.1918865236 0.0273836155 0.3132060776 C3 -0.1193350000 2 C2_0 C -0.5119743162 0.2339089355 0.3343098367 C3 0.4659746000 2 H0_0 H -0.6168449887 0.1720552125 0.4343164132 H 0.3325750000 0 C0_0 C -0.3042618406 0.0724966085 0.4784179110 C2 0.5043514000 1 H1_0 H 0.0690928253 0.0297254139 0.0810461279 H 0.0677642000 0 H2_0 H -0.3281889850 -0.0096581464 0.0849204023 H 0.0677642000 0 H3_0 H 0.0382369093 -0.0344131444 0.1562005824 H 0.0677642000 0 H8_0 H -0.1010885878 -0.0149563647 0.3420284911 H 0.1201610000 0 C3_0 C -0.6497150022 0.2795083827 0.3952830513 C3 -0.3694294000 2 C7_0 C -0.3694277080 0.2518712825 0.2444675373 C3 -0.1393062000 2 N2_0 N -0.3098650922 0.0718543175 0.5645012957 N -0.4826460000 1 N1_0 N -0.8081690988 0.2672816502 0.4872579661 N 0.6580224000 2 C4_0 C -0.6411047434 0.3390543374 0.3654917109 C3 -0.0094750000 2 C6_0 C -0.3660186903 0.3106397018 0.2164641273 C3 -0.1201610000 2 H7_0 H -0.2526614944 0.2195110619 0.1962488436 H 0.1201610000 0 O0_0 O -0.8301373714 0.2142056672 0.5166018233 O1 -0.3770620000 2 O1_0 O -0.9275235922 0.3087452999 0.5362728139 O1 -0.3770620000 2 C5_0 C -0.5036645868 0.3548244558 0.2766428271 C3 -0.1201610000 2 H4_0 H -0.7511359812 0.3714506637 0.4147244908 H 0.1201610000 0 H6_0 H -0.2506828375 0.3225384524 0.1470551493 H 0.1201610000 0 H5_0 H -0.5018618256 0.4006291978 0.2519669784 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1003 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8815640355 _cell_length_b 9.3536293483 _cell_length_c 28.7005956210 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.2818337787 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6176568585 0.1562381743 -0.5353377263 S2 -0.0456008000 3 C8_0 C -0.6781094894 0.2847621425 -0.5749587182 C3 0.4517458000 2 C11_0 C -0.7837595268 0.0586003676 -0.5406823711 C3 0.0995224000 2 N0_0 N -0.5934970198 0.3952437551 -0.5916211888 N -0.5066723000 2 C9_0 C -0.8251416150 0.2529607084 -0.5907438144 C3 -0.4854364000 2 C1_0 C -0.8020092604 -0.0762692280 -0.5138753783 C4 -0.1639421000 3 C10_0 C -0.8823684501 0.1237477357 -0.5711138711 C3 -0.1193350000 2 C2_0 C -0.4567169690 0.4486193312 -0.5767014281 C3 0.4659746000 2 H0_0 H -0.6338678800 0.4477708342 -0.6210379534 H 0.3325750000 0 C0_0 C -0.9090381273 0.3373348262 -0.6226053566 C2 0.5043514000 1 H1_0 H -0.7844892397 -0.0586629823 -0.4763123565 H 0.0677642000 0 H2_0 H -0.7224400295 -0.1584079931 -0.5251913571 H 0.0677642000 0 H3_0 H -0.9160453734 -0.1183714553 -0.5198798902 H 0.0677642000 0 H8_0 H -0.9934974072 0.0810537727 -0.5797905492 H 0.1201610000 0 C3_0 C -0.3771081804 0.5503461769 -0.6043046765 C3 -0.3694294000 2 C7_0 C -0.3879493183 0.4087439537 -0.5338054104 C3 -0.1393062000 2 N2_0 N -0.9823492178 0.4049259754 -0.6489366891 N -0.4826460000 1 N1_0 N -0.4340026810 0.6003589894 -0.6486428243 N 0.6580224000 2 C4_0 C -0.2376281464 0.6051502694 -0.5887563274 C3 -0.0094750000 2 C6_0 C -0.2504420452 0.4646051535 -0.5190090042 C3 -0.1201610000 2 H7_0 H -0.4470575433 0.3373151430 -0.5105871046 H 0.1201610000 0 O0_0 O -0.5630291329 0.5612703765 -0.6628947007 O1 -0.3770620000 2 O1_0 O -0.3549316561 0.6816452728 -0.6725155148 O1 -0.3770620000 2 C5_0 C -0.1737847621 0.5633034412 -0.5466393606 C3 -0.1201610000 2 H4_0 H -0.1819548230 0.6827028927 -0.6105504911 H 0.1201610000 0 H6_0 H -0.2052819130 0.4323722096 -0.4849196130 H 0.1201610000 0 H5_0 H -0.0658600276 0.6079160984 -0.5352936742 H 0.1201610000 0 O0_1 O -0.4679189300 -0.1151645654 -0.5975845989 O1 -0.3770620000 2 N1_1 N -0.3664897858 -0.0302372764 -0.6109514510 N 0.6580224000 2 O1_1 O -0.2360211350 -0.0350961604 -0.5937948377 O1 -0.3770620000 2 C3_1 C -0.4016586186 0.0733853667 -0.6462068348 C3 -0.3694294000 2 C2_1 C -0.5409030628 0.0715069987 -0.6726559225 C3 0.4659746000 2 C4_1 C -0.2919583582 0.1779871185 -0.6545108636 C3 -0.0094750000 2 N0_1 N -0.6498429077 -0.0265541586 -0.6626270593 N -0.5066723000 2 C7_1 C -0.5560628867 0.1731644839 -0.7088880998 C3 -0.1393062000 2 C5_1 C -0.3135543932 0.2797542232 -0.6888484795 C3 -0.1201610000 2 H4_1 H -0.1894615654 0.1767206342 -0.6331754881 H 0.1201610000 0 C8_1 C -0.7921386459 -0.0485180200 -0.6806763387 C3 0.4517458000 2 H0_1 H -0.6167847794 -0.0908129556 -0.6347726416 H 0.3325750000 0 C6_1 C -0.4456568012 0.2743447023 -0.7166187702 C3 -0.1201610000 2 H7_1 H -0.6547510426 0.1718517652 -0.7319344477 H 0.1201610000 0 H5_1 H -0.2273870937 0.3605780049 -0.6942205067 H 0.1201610000 0 S0_1 S -0.8836775866 0.0482128910 -0.7241364306 S2 -0.0456008000 3 C9_1 C -0.8879539838 -0.1553287536 -0.6639144952 C3 -0.4854364000 2 H6_1 H -0.4628745729 0.3504363244 -0.7449887381 H 0.1201610000 0 C11_1 C -1.0480595427 -0.0518204476 -0.7202644611 C3 0.0995224000 2 C0_1 C -0.8457967698 -0.2460182687 -0.6266408976 C2 0.5043514000 1 C10_1 C -1.0322402787 -0.1555051077 -0.6868535551 C3 -0.1193350000 2 C1_1 C -1.1798659658 -0.0207786691 -0.7516498752 C4 -0.1639421000 3 N2_1 N -0.8089935837 -0.3186542515 -0.5951579569 N -0.4826460000 1 H8_1 H -1.1217015206 -0.2300574790 -0.6785427329 H 0.1201610000 0 H1_1 H -1.1614123352 -0.0608164356 -0.7870279448 H 0.0677642000 0 H2_1 H -1.2029586776 0.0941366638 -0.7545665265 H 0.0677642000 0 H3_1 H -1.2802594563 -0.0724215248 -0.7378000460 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1004 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.1656347441 _cell_length_b 3.9567447311 _cell_length_c 24.4731498558 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.8203457646 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0111348615 0.0788277200 0.6740490340 S2 -0.0456008000 3 C8_0 C 0.0504037978 0.2486298110 0.6329841198 C3 0.4517458000 2 C11_0 C -0.0421692912 0.0953491607 0.6190505747 C3 0.0995224000 2 N0_0 N 0.0907110788 0.3239977255 0.6594021391 N -0.5066723000 2 C9_0 C 0.0473563084 0.3072738645 0.5775964544 C3 -0.4854364000 2 C1_0 C -0.1007869574 -0.0085909731 0.6272639966 C4 -0.1639421000 3 C10_0 C -0.0055380051 0.2165301653 0.5706576340 C3 -0.1193350000 2 C2_0 C 0.1470899252 0.2837542719 0.6401101008 C3 0.4659746000 2 H0_0 H 0.0788614076 0.4204263147 0.7002154026 H 0.3325750000 0 C0_0 C 0.0884089531 0.4674184252 0.5341369952 C2 0.5043514000 1 H1_0 H -0.1289087309 0.1238774575 0.6633581563 H 0.0677642000 0 H2_0 H -0.1067088508 -0.2798925609 0.6362895534 H 0.0677642000 0 H3_0 H -0.1129125392 0.0499021618 0.5885683348 H 0.0677642000 0 H8_0 H -0.0163404042 0.2492005646 0.5309334156 H 0.1201610000 0 C3_0 C 0.1821937284 0.4048917535 0.6729424975 C3 -0.3694294000 2 C7_0 C 0.1729218084 0.1175262869 0.5885612481 C3 -0.1393062000 2 N2_0 N 0.1212766590 0.6055517687 0.4975345528 N -0.4826460000 1 N1_0 N 0.1610722605 0.5801287581 0.7258700049 N 0.6580224000 2 C4_0 C 0.2398537928 0.3599751812 0.6540900829 C3 -0.0094750000 2 C6_0 C 0.2297621288 0.0771560971 0.5707841485 C3 -0.1201610000 2 H7_0 H 0.1477433310 0.0140851572 0.5629774090 H 0.1201610000 0 O0_0 O 0.1938686853 0.6997525054 0.7504839573 O1 -0.3770620000 2 O1_0 O 0.1089714020 0.6118800093 0.7466324944 O1 -0.3770620000 2 C5_0 C 0.2638074483 0.1982267067 0.6032288606 C3 -0.1201610000 2 H4_0 H 0.2643797571 0.4536301379 0.6810625397 H 0.1201610000 0 H6_0 H 0.2485037144 -0.0548350037 0.5310138142 H 0.1201610000 0 H5_0 H 0.3083431195 0.1607679636 0.5882536009 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1005 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 39.5011270468 _cell_length_b 31.4435054986 _cell_length_c 3.8605265031 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3934787523 -0.4574015880 0.8206666266 S2 -0.0456008000 3 C8_0 C -0.3862166923 -0.4058004229 0.9559621029 C3 0.4517458000 2 C11_0 C -0.4347850245 -0.4463766581 0.6943160030 C3 0.0995224000 2 N0_0 N -0.3564857187 -0.3893622006 1.0831307800 N -0.5066723000 2 C9_0 C -0.4152505034 -0.3809309188 0.9029284121 C3 -0.4854364000 2 C1_0 C -0.4567448650 -0.4807384676 0.5536412136 C4 -0.1639421000 3 C10_0 C -0.4424219834 -0.4045592450 0.7527944415 C3 -0.1193350000 2 C2_0 C -0.3272712380 -0.4085917862 1.1934425830 C3 0.4659746000 2 H0_0 H -0.3549073151 -0.3565429660 1.1034481302 H 0.3325750000 0 C0_0 C -0.4172691721 -0.3379046075 1.0036361929 C2 0.5043514000 1 H1_0 H -0.4660790534 -0.5016324903 0.7609508771 H 0.0677642000 0 H2_0 H -0.4432310253 -0.5009771501 0.3678919504 H 0.0677642000 0 H3_0 H -0.4786055908 -0.4666021589 0.4222753036 H 0.0677642000 0 H8_0 H -0.4670597687 -0.3908984523 0.6949723005 H 0.1201610000 0 C3_0 C -0.2984583390 -0.3833680235 1.2889247227 C3 -0.3694294000 2 C7_0 C -0.3236653372 -0.4531585975 1.2224976000 C3 -0.1393062000 2 N2_0 N -0.4189506925 -0.3024342901 1.0953185462 N -0.4826460000 1 N1_0 N -0.2986460673 -0.3378129986 1.2774001829 N 0.6580224000 2 C4_0 C -0.2681672133 -0.4027167365 1.3978641858 C3 -0.0094750000 2 C6_0 C -0.2938677010 -0.4713966570 1.3370716662 C3 -0.1201610000 2 H7_0 H -0.3445955188 -0.4741873681 1.1592113575 H 0.1201610000 0 O0_0 O -0.3259313119 -0.3184628048 1.2039105376 O1 -0.3770620000 2 O1_0 O -0.2719824073 -0.3179992259 1.3402364708 O1 -0.3770620000 2 C5_0 C -0.2655913596 -0.4463747904 1.4214940738 C3 -0.1201610000 2 H4_0 H -0.2470793578 -0.3819982360 1.4632180251 H 0.1201610000 0 H6_0 H -0.2931422903 -0.5058580201 1.3643666044 H 0.1201610000 0 H5_0 H -0.2419442480 -0.4608832666 1.5047617239 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1006 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.4481335784 _cell_length_b 7.7758266823 _cell_length_c 23.2937968965 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.0622695529 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2490852651 0.9732424092 0.0844745921 S2 -0.0456008000 3 C8_0 C -0.3554383150 1.1014861351 0.0628024668 C3 0.4517458000 2 C11_0 C -0.2325277448 0.9655056111 0.1626379226 C3 0.0995224000 2 N0_0 N -0.4120725691 1.1661669624 0.0040603284 N -0.5066723000 2 C9_0 C -0.3776332705 1.1351722882 0.1151061827 C3 -0.4854364000 2 C1_0 C -0.1465630816 0.8670800874 0.2097245671 C4 -0.1639421000 3 C10_0 C -0.3064273285 1.0575226478 0.1713850105 C3 -0.1193350000 2 C2_0 C -0.4006277775 1.1547482918 -0.0514013483 C3 0.4659746000 2 H0_0 H -0.4738402019 1.2420701498 -0.0007817206 H 0.3325750000 0 C0_0 C -0.4618730247 1.2334818768 0.1110978926 C2 0.5043514000 1 H1_0 H -0.1369056396 0.9034249374 0.2573562104 H 0.0677642000 0 H2_0 H -0.0756045280 0.8918408975 0.2045173279 H 0.0677642000 0 H3_0 H -0.1601245419 0.7276728705 0.2039232732 H 0.0677642000 0 H8_0 H -0.3099511532 1.0714364991 0.2169064172 H 0.1201610000 0 C3_0 C -0.4737044746 1.2324186146 -0.1074577100 C3 -0.3694294000 2 C7_0 C -0.3190521428 1.0675542868 -0.0572913628 C3 -0.1393062000 2 N2_0 N -0.5330751406 1.3137607709 0.1066695661 N -0.4826460000 1 N1_0 N -0.5611856051 1.3227398779 -0.1090143918 N 0.6580224000 2 C4_0 C -0.4626158926 1.2218025902 -0.1644885614 C3 -0.0094750000 2 C6_0 C -0.3095023105 1.0586993759 -0.1139085580 C3 -0.1201610000 2 H7_0 H -0.2611656347 1.0056687864 -0.0167038712 H 0.1201610000 0 O0_0 O -0.6260528003 1.3743359699 -0.1603446931 O1 -0.3770620000 2 O1_0 O -0.5712684151 1.3482068923 -0.0581218447 O1 -0.3770620000 2 C5_0 C -0.3815422873 1.1360885257 -0.1682157418 C3 -0.1201610000 2 H4_0 H -0.5197777446 1.2858726612 -0.2048641624 H 0.1201610000 0 H6_0 H -0.2443457255 0.9916407555 -0.1155496006 H 0.1201610000 0 H5_0 H -0.3727119536 1.1308710612 -0.2124256970 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1007 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.0864632678 _cell_length_b 7.2658271021 _cell_length_c 16.2586914494 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.3633609385 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7506355530 0.8421737486 0.4492852921 S2 -0.0456008000 3 C8_0 C -0.6519042439 0.7635998793 0.3809888607 C3 0.4517458000 2 C11_0 C -0.8945823596 0.8583006459 0.3705648511 C3 0.0995224000 2 N0_0 N -0.5178362216 0.7169429665 0.3990148225 N -0.5066723000 2 C9_0 C -0.7303230049 0.7485334056 0.2997923299 C3 -0.4854364000 2 C1_0 C -1.0244096157 0.9277105756 0.3895387964 C4 -0.1639421000 3 C10_0 C -0.8670281476 0.8048385941 0.2950650346 C3 -0.1193350000 2 C2_0 C -0.4254302726 0.7055408698 0.4725941991 C3 0.4659746000 2 H0_0 H -0.4753212736 0.6774212036 0.3486343220 H 0.3325750000 0 C0_0 C -0.6800506308 0.6713483503 0.2326257445 C2 0.5043514000 1 H1_0 H -1.1074431581 0.9001920306 0.3364292392 H 0.0677642000 0 H2_0 H -1.0218066647 1.0770876337 0.4011201556 H 0.0677642000 0 H3_0 H -1.0494115816 0.8604206978 0.4449978875 H 0.0677642000 0 H8_0 H -0.9407205324 0.8061924681 0.2364928336 H 0.1201610000 0 C3_0 C -0.2916882280 0.6370097522 0.4729366888 C3 -0.3694294000 2 C7_0 C -0.4547589490 0.7563477306 0.5509681785 C3 -0.1393062000 2 N2_0 N -0.6387669496 0.5996423561 0.1782093593 N -0.4826460000 1 N1_0 N -0.2504148195 0.5718990531 0.3985328471 N 0.6580224000 2 C4_0 C -0.1950010832 0.6260906966 0.5480897524 C3 -0.0094750000 2 C6_0 C -0.3585880507 0.7433564754 0.6242097472 C3 -0.1201610000 2 H7_0 H -0.5537335733 0.8096187489 0.5557154963 H 0.1201610000 0 O0_0 O -0.3297265362 0.5908567200 0.3281320531 O1 -0.3770620000 2 O1_0 O -0.1374246314 0.4974975344 0.4042188951 O1 -0.3770620000 2 C5_0 C -0.2275948301 0.6794825070 0.6231656312 C3 -0.1201610000 2 H4_0 H -0.0952145613 0.5727700653 0.5452635613 H 0.1201610000 0 H6_0 H -0.3856301083 0.7861250725 0.6829496057 H 0.1201610000 0 H5_0 H -0.1527567131 0.6708865039 0.6811890935 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1008 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.2916940073 _cell_length_b 5.5057168624 _cell_length_c 14.8113171261 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.9101641015 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7775773545 0.1267639719 -0.6696767956 S2 -0.0456008000 3 C8_0 C -0.7891101724 0.2482067232 -0.7799806557 C3 0.4517458000 2 C11_0 C -0.8615539686 -0.0911078689 -0.7134927688 C3 0.0995224000 2 N0_0 N -0.7406040905 0.4364124703 -0.8030037230 N -0.5066723000 2 C9_0 C -0.8576474527 0.1237450625 -0.8482617034 C3 -0.4854364000 2 C1_0 C -0.8874831189 -0.2646743537 -0.6486464377 C4 -0.1639421000 3 C10_0 C -0.8971466288 -0.0700051232 -0.8093311995 C3 -0.1193350000 2 C2_0 C -0.6749722263 0.5874070998 -0.7496719001 C3 0.4659746000 2 H0_0 H -0.7563915545 0.4799087590 -0.8740636427 H 0.3325750000 0 C0_0 C -0.8868251268 0.1953274811 -0.9436957374 C2 0.5043514000 1 H1_0 H -0.9343723993 -0.4012418092 -0.6901506692 H 0.0677642000 0 H2_0 H -0.9215758286 -0.1701555257 -0.6027809513 H 0.0677642000 0 H3_0 H -0.8280546587 -0.3582606820 -0.6020182422 H 0.0677642000 0 H8_0 H -0.9515063943 -0.1854386306 -0.8519063248 H 0.1201610000 0 C3_0 C -0.6408649588 0.7852914766 -0.7930574848 C3 -0.3694294000 2 C7_0 C -0.6374223343 0.5625690361 -0.6507127617 C3 -0.1393062000 2 N2_0 N -0.9117053340 0.2613083557 -1.0222011935 N -0.4826460000 1 N1_0 N -0.6730957396 0.8348705736 -0.8922268720 N 0.6580224000 2 C4_0 C -0.5733904567 0.9426912942 -0.7390279176 C3 -0.0094750000 2 C6_0 C -0.5705148234 0.7181561919 -0.5993038354 C3 -0.1201610000 2 H7_0 H -0.6614722615 0.4200795139 -0.6130581984 H 0.1201610000 0 O0_0 O -0.7268509216 0.6851551498 -0.9459545078 O1 -0.3770620000 2 O1_0 O -0.6468827812 1.0226756013 -0.9239836047 O1 -0.3770620000 2 C5_0 C -0.5373877997 0.9095931168 -0.6429469341 C3 -0.1201610000 2 H4_0 H -0.5505626579 1.0893715038 -0.7758684717 H 0.1201610000 0 H6_0 H -0.5438039807 0.6892739675 -0.5234715196 H 0.1201610000 0 H5_0 H -0.4837191533 1.0289297598 -0.6019270035 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1009 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.3280377010 _cell_length_b 8.3268949718 _cell_length_c 13.6694927296 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.1902175596 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8386937784 0.3010356595 -0.9103160623 S2 -0.0456008000 3 C8_0 C -0.8000140021 0.1235087861 -0.8820384063 C3 0.4517458000 2 C11_0 C -0.9085176424 0.2039460689 -0.9465825778 C3 0.0995224000 2 N0_0 N -0.7390924491 0.1043183965 -0.8453664889 N -0.5066723000 2 C9_0 C -0.8405634577 -0.0074792802 -0.9018014015 C3 -0.4854364000 2 C1_0 C -0.9638466462 0.3005328401 -0.9848879154 C4 -0.1639421000 3 C10_0 C -0.9022696622 0.0410649641 -0.9372106044 C3 -0.1193350000 2 C2_0 C -0.6918139163 0.2113820897 -0.8220284348 C3 0.4659746000 2 H0_0 H -0.7237790446 -0.0128514265 -0.8329071869 H 0.3325750000 0 C0_0 C -0.8201911741 -0.1672625196 -0.8877964267 C2 0.5043514000 1 H1_0 H -0.9653388782 0.4173188223 -0.9479560586 H 0.0677642000 0 H2_0 H -1.0076522643 0.2375777559 -0.9719591856 H 0.0677642000 0 H3_0 H -0.9629010542 0.3219446031 -1.0642233915 H 0.0677642000 0 H8_0 H -0.9404138635 -0.0433323799 -0.9541785019 H 0.1201610000 0 C3_0 C -0.6301507078 0.1536801649 -0.7903262291 C3 -0.3694294000 2 C7_0 C -0.6999728200 0.3795757051 -0.8278183318 C3 -0.1393062000 2 N2_0 N -0.8008594968 -0.2981757194 -0.8764657849 N -0.4826460000 1 N1_0 N -0.6161948580 -0.0134526850 -0.7781737310 N 0.6580224000 2 C4_0 C -0.5804278702 0.2619044936 -0.7683541748 C3 -0.0094750000 2 C6_0 C -0.6506790156 0.4836608546 -0.8044812617 C3 -0.1201610000 2 H7_0 H -0.7454910857 0.4316418962 -0.8505585286 H 0.1201610000 0 O0_0 O -0.6596919436 -0.1159629255 -0.7951442540 O1 -0.3770620000 2 O1_0 O -0.5616249494 -0.0567930416 -0.7509620158 O1 -0.3770620000 2 C5_0 C -0.5902394219 0.4255049304 -0.7751193754 C3 -0.1201610000 2 H4_0 H -0.5343807351 0.2133001747 -0.7453942459 H 0.1201610000 0 H6_0 H -0.6591041884 0.6126640124 -0.8087070189 H 0.1201610000 0 H5_0 H -0.5515261393 0.5077353609 -0.7566087990 H 0.1201610000 0 H6_1 H -0.8453522440 0.4021804503 -1.1501515574 H 0.1201610000 0 C6_1 C -0.8531221388 0.5313964661 -1.1552062367 C3 -0.1201610000 2 C5_1 C -0.9124248370 0.5911228511 -1.1896075851 C3 -0.1201610000 2 C7_1 C -0.8038944961 0.6341000851 -1.1286126316 C3 -0.1393062000 2 C4_1 C -0.9215403239 0.7548830382 -1.1961342638 C3 -0.0094750000 2 H5_1 H -0.9507775394 0.5099940007 -1.2123357801 H 0.1201610000 0 C2_1 C -0.8110815303 0.8025234631 -1.1353256783 C3 0.4659746000 2 H7_1 H -0.7591819463 0.5809127198 -1.1024782831 H 0.1201610000 0 C3_1 C -0.8721444359 0.8618613409 -1.1693253785 C3 -0.3694294000 2 H4_1 H -0.9667842145 0.8046939673 -1.2225204178 H 0.1201610000 0 N0_1 N -0.7634517160 0.9080881254 -1.1108673845 N -0.5066723000 2 N1_1 N -0.8859272792 1.0293743892 -1.1789599450 N 0.6580224000 2 C8_1 C -0.7024312037 0.8872766019 -1.0747094614 C3 0.4517458000 2 H0_1 H -0.7783351890 1.0257788495 -1.1224146055 H 0.3325750000 0 O0_1 O -0.9404287562 1.0740297857 -1.2058506924 O1 -0.3770620000 2 O1_1 O -0.8423414444 1.1310288476 -1.1597833571 O1 -0.3770620000 2 S0_1 S -0.6632992231 0.7087114591 -1.0511904352 S2 -0.0456008000 3 C9_1 C -0.6621138565 1.0175944472 -1.0515367585 C3 -0.4854364000 2 C11_1 C -0.5938029247 0.8045548662 -1.0113265941 C3 0.0995224000 2 C0_1 C -0.6822041180 1.1777532816 -1.0648747079 C2 0.5043514000 1 C10_1 C -0.6006684623 0.9678848318 -1.0154977161 C3 -0.1193350000 2 C1_1 C -0.5369129531 0.7073567828 -0.9806405978 C4 -0.1639421000 3 N2_1 N -0.7011587415 1.3088338514 -1.0772295606 N -0.4826460000 1 H8_1 H -0.5633915669 1.0519474620 -0.9927563869 H 0.1201610000 0 H1_1 H -0.5039028709 0.7796952958 -0.9336864676 H 0.0677642000 0 H2_1 H -0.5487662381 0.6006153867 -0.9385253858 H 0.0677642000 0 H3_1 H -0.5128236047 0.6659223941 -1.0446142488 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1010 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 10.3937253659 _cell_length_b 8.1589087305 _cell_length_c 14.2872359644 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.9869715080 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6004517047 0.8266565168 0.5674777344 S2 -0.0456008000 3 C8_0 C -0.6484236574 0.6238067282 0.5533935494 C3 0.4517458000 2 C11_0 C -0.4451908032 0.7787398559 0.6399559220 C3 0.0995224000 2 N0_0 N -0.7640322866 0.5629920144 0.4961442392 N -0.5066723000 2 C9_0 C -0.5474931800 0.5225725511 0.6064822584 C3 -0.4854364000 2 C1_0 C -0.3472266029 0.9099948984 0.6787866634 C4 -0.1639421000 3 C10_0 C -0.4326058281 0.6130911864 0.6537993979 C3 -0.1193350000 2 C2_0 C -0.8746714782 0.6394163232 0.4420836194 C3 0.4659746000 2 H0_0 H -0.7713469375 0.4366516118 0.4888662473 H 0.3325750000 0 C0_0 C -0.5618136542 0.3516395579 0.6135764910 C2 0.5043514000 1 H1_0 H -0.2555366743 0.8539105108 0.7208027084 H 0.0677642000 0 H2_0 H -0.3854582821 0.9952916555 0.7251898862 H 0.0677642000 0 H3_0 H -0.3233417480 0.9824865821 0.6204314999 H 0.0677642000 0 H8_0 H -0.3440098971 0.5563134478 0.6980354604 H 0.1201610000 0 C3_0 C -0.9823174686 0.5443934831 0.3859163871 C3 -0.3694294000 2 C7_0 C -0.8915851268 0.8115280368 0.4390791693 C3 -0.1393062000 2 N2_0 N -0.5764025766 0.2101802634 0.6205540432 N -0.4826460000 1 N1_0 N -0.9796026045 0.3690283701 0.3812217142 N 0.6580224000 2 C4_0 C -1.0981163198 0.6212904218 0.3327497176 C3 -0.0094750000 2 C6_0 C -1.0054413842 0.8845354985 0.3846988196 C3 -0.1201610000 2 H7_0 H -0.8149978037 0.8902045571 0.4815988626 H 0.1201610000 0 O0_0 O -0.8777769495 0.2924039567 0.4269528649 O1 -0.3770620000 2 O1_0 O -1.0783537971 0.2945476247 0.3324499364 O1 -0.3770620000 2 C5_0 C -1.1104946674 0.7893624001 0.3314007694 C3 -0.1201610000 2 H4_0 H -1.1770020697 0.5426030292 0.2932275991 H 0.1201610000 0 H6_0 H -1.0127703735 1.0178304010 0.3839663358 H 0.1201610000 0 H5_0 H -1.2011415327 0.8468263895 0.2906733392 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1011 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0154233360 _cell_length_b 21.6097196952 _cell_length_c 7.6120198427 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.3479570424 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3211778457 0.0717334711 -0.1662252250 S2 -0.0456008000 3 C8_0 C -0.1332172133 0.0901988400 0.0484088955 C3 0.4517458000 2 C11_0 C -0.3226391741 -0.0050600310 -0.0969803514 C3 0.0995224000 2 N0_0 N -0.0396419491 0.1454012222 0.0982986085 N -0.5066723000 2 C9_0 C -0.0758489257 0.0379769099 0.1691162858 C3 -0.4854364000 2 C1_0 C -0.4613354465 -0.0501154802 -0.2265998493 C4 -0.1639421000 3 C10_0 C -0.1843752775 -0.0155363807 0.0838597888 C3 -0.1193350000 2 C2_0 C -0.0952772713 0.2050345414 0.0420926909 C3 0.4659746000 2 H0_0 H 0.0895001814 0.1444386357 0.2153460483 H 0.3325750000 0 C0_0 C 0.0740927024 0.0412777806 0.3538605396 C2 0.5043514000 1 H1_0 H -0.4408562258 -0.0600939792 -0.3577372978 H 0.0677642000 0 H2_0 H -0.6023629805 -0.0324497674 -0.2739285209 H 0.0677642000 0 H3_0 H -0.4462143888 -0.0936022540 -0.1466457639 H 0.0677642000 0 H8_0 H -0.1631478430 -0.0599404299 0.1571712072 H 0.1201610000 0 C3_0 C 0.0236848009 0.2557576897 0.1405415060 C3 -0.3694294000 2 C7_0 C -0.2692854256 0.2199626320 -0.1086969679 C3 -0.1393062000 2 N2_0 N 0.2001556104 0.0475184269 0.5055534480 N -0.4826460000 1 N1_0 N 0.1989937555 0.2475986981 0.3045170493 N 0.6580224000 2 C4_0 C -0.0315598275 0.3170748948 0.0843123792 C3 -0.0094750000 2 C6_0 C -0.3217033117 0.2806983370 -0.1603433672 C3 -0.1201610000 2 H7_0 H -0.3660721102 0.1833165938 -0.1856459467 H 0.1201610000 0 O0_0 O 0.2602468058 0.1933770948 0.3575330752 O1 -0.3770620000 2 O1_0 O 0.2868938713 0.2941161981 0.3934902820 O1 -0.3770620000 2 C5_0 C -0.2023569613 0.3298241999 -0.0642840488 C3 -0.1201610000 2 H4_0 H 0.0653926306 0.3537376537 0.1601726311 H 0.1201610000 0 H6_0 H -0.4569642852 0.2897198487 -0.2786280200 H 0.1201610000 0 H5_0 H -0.2426735387 0.3775546091 -0.1064468782 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1012 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 32.3111934853 _cell_length_b 8.6265651332 _cell_length_c 20.5049093760 _cell_angle_alpha 90.0000000000 _cell_angle_beta 55.8171201271 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9203804527 -0.0483378205 0.9713465631 S2 -0.0456008000 3 C8_0 C -0.9349844525 0.1415751607 1.0038577901 C3 0.4517458000 2 C11_0 C -0.9118158843 -0.1007446397 1.0446908679 C3 0.0995224000 2 N0_0 N -0.9422458611 0.2610624361 0.9670932264 N -0.5066723000 2 C9_0 C -0.9341338440 0.1612476677 1.0709973480 C3 -0.4854364000 2 C1_0 C -0.8979587083 -0.2625781414 1.0498131644 C4 -0.1639421000 3 C10_0 C -0.9206658485 0.0225097015 1.0928609123 C3 -0.1193350000 2 C2_0 C -0.9469463527 0.2615852708 0.9046307765 C3 0.4659746000 2 H0_0 H -0.9417022318 0.3726909823 0.9851436762 H 0.3325750000 0 C0_0 C -0.9432997771 0.3024950186 1.1114388401 C2 0.5043514000 1 H1_0 H -0.9300358287 -0.3417482188 1.0751507769 H 0.0677642000 0 H2_0 H -0.8839884739 -0.2667436256 1.0877117073 H 0.0677642000 0 H3_0 H -0.8686692534 -0.3075130165 0.9915323736 H 0.0677642000 0 H8_0 H -0.9173309028 0.0163292536 1.1427042007 H 0.1201610000 0 C3_0 C -0.9465670164 0.4048979563 0.8685599089 C3 -0.3694294000 2 C7_0 C -0.9523356689 0.1242496173 0.8725504485 C3 -0.1393062000 2 N2_0 N -0.9500958023 0.4173407219 1.1466257298 N -0.4826460000 1 N1_0 N -0.9439294328 0.5532765312 0.8976211987 N 0.6580224000 2 C4_0 C -0.9492040215 0.4053055813 0.8024416944 C3 -0.0094750000 2 C6_0 C -0.9551975595 0.1276150559 0.8076639924 C3 -0.1201610000 2 H7_0 H -0.9551596527 0.0128154441 0.8995375306 H 0.1201610000 0 O0_0 O -0.9447254946 0.6737013638 0.8648908467 O1 -0.3770620000 2 O1_0 O -0.9410543778 0.5592395241 0.9569325583 O1 -0.3770620000 2 C5_0 C -0.9528312195 0.2681125292 0.7712686449 C3 -0.1201610000 2 H4_0 H -0.9492221042 0.5155771539 0.7769151815 H 0.1201610000 0 H6_0 H -0.9596110163 0.0180670352 0.7856621102 H 0.1201610000 0 H5_0 H -0.9549464912 0.2718160881 0.7202105296 H 0.1201610000 0 H7_1 H -0.7977037084 0.0233861347 0.8241031804 H 0.1201610000 0 C7_1 C -0.7990350425 0.1355730894 0.8494753543 C3 -0.1393062000 2 C2_1 C -0.8071236894 0.2714920926 0.8196475297 C3 0.4659746000 2 C6_1 C -0.7915191757 0.1413480235 0.9095481576 C3 -0.1201610000 2 N0_1 N -0.8141184829 0.2691075975 0.7595884105 N -0.5066723000 2 C3_1 C -0.8067572975 0.4156748336 0.8544378783 C3 -0.3694294000 2 C5_1 C -0.7916769700 0.2831126202 0.9433497087 C3 -0.1201610000 2 H6_1 H -0.7842967907 0.0337657059 0.9293502560 H 0.1201610000 0 C8_1 C -0.8175305832 0.1475134180 0.7194857569 C3 0.4517458000 2 H0_1 H -0.8176851757 0.3798098573 0.7439677893 H 0.3325750000 0 N1_1 N -0.8131030175 0.5627674184 0.8283879278 N 0.6580224000 2 C4_1 C -0.7989935870 0.4186519528 0.9154105274 C3 -0.0094750000 2 H5_1 H -0.7853297148 0.2883552962 0.9900985643 H 0.1201610000 0 S0_1 S -0.8335842403 -0.0415437824 0.7524544973 S2 -0.0456008000 3 C9_1 C -0.8129976515 0.1648635048 0.6477251848 C3 -0.4854364000 2 O0_1 O -0.8085402256 0.6845113382 0.8565413579 O1 -0.3770620000 2 O1_1 O -0.8231920594 0.5663125002 0.7768527546 O1 -0.3770620000 2 H4_1 H -0.7982913016 0.5301393315 0.9394557961 H 0.1201610000 0 C11_1 C -0.8361822895 -0.0964426051 0.6733896877 C3 0.0995224000 2 C0_1 C -0.7984549310 0.3038608365 0.6041618532 C2 0.5043514000 1 C10_1 C -0.8240410218 0.0253227849 0.6228863806 C3 -0.1193350000 2 C1_1 C -0.8494548066 -0.2584377633 0.6669453671 C4 -0.1639421000 3 N2_1 N -0.7858509046 0.4180269645 0.5667294501 N -0.4826460000 1 H8_1 H -0.8220588732 0.0167601170 0.5683254884 H 0.1201610000 0 H1_1 H -0.8824597671 -0.2993435408 0.7229778535 H 0.0677642000 0 H2_1 H -0.8188277621 -0.3396351466 0.6500758001 H 0.0677642000 0 H3_1 H -0.8575608498 -0.2648208396 0.6217881193 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1013 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9628980717 _cell_length_b 32.8634457053 _cell_length_c 10.0262530296 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.5599934982 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2731881457 0.3904088115 0.3171100800 S2 -0.0456008000 3 C8_0 C -0.4193705978 0.4003982898 0.1311427100 C3 0.4517458000 2 C11_0 C -0.0173727938 0.4352911669 0.3707363933 C3 0.0995224000 2 N0_0 N -0.6530757295 0.3772664444 0.0128761234 N -0.5066723000 2 C9_0 C -0.2647159372 0.4372442654 0.1133478089 C3 -0.4854364000 2 C1_0 C 0.1990675569 0.4452844082 0.5300866015 C4 -0.1639421000 3 C10_0 C -0.0409940132 0.4567907435 0.2502081642 C3 -0.1193350000 2 C2_0 C -0.8362386938 0.3415088948 0.0047433360 C3 0.4659746000 2 H0_0 H -0.7157536330 0.3887825493 -0.0914788875 H 0.3325750000 0 C0_0 C -0.3070531624 0.4518868394 -0.0250597638 C2 0.5043514000 1 H1_0 H 0.0244947682 0.4458584738 0.5902868008 H 0.0677642000 0 H2_0 H 0.3280187054 0.4753505961 0.5410369927 H 0.0677642000 0 H3_0 H 0.4231296255 0.4231374682 0.5872548178 H 0.0677642000 0 H8_0 H 0.0999547234 0.4856089299 0.2558422453 H 0.1201610000 0 C3_0 C -1.0751738801 0.3239970321 -0.1359851265 C3 -0.3694294000 2 C7_0 C -0.8058831153 0.3197620625 0.1315455729 C3 -0.1393062000 2 N2_0 N -0.3284677071 0.4632157128 -0.1391277564 N -0.4826460000 1 N1_0 N -1.1392678862 0.3427350404 -0.2742509638 N 0.6580224000 2 C4_0 C -1.2570900359 0.2867030970 -0.1444708395 C3 -0.0094750000 2 C6_0 C -0.9890967010 0.2832268240 0.1198967375 C3 -0.1201610000 2 H7_0 H -0.6366102506 0.3319454156 0.2411360518 H 0.1201610000 0 O0_0 O -0.9695865843 0.3755504183 -0.2730852814 O1 -0.3770620000 2 O1_0 O -1.3593582427 0.3264849820 -0.3924592184 O1 -0.3770620000 2 C5_0 C -1.2132075944 0.2658461407 -0.0185137103 C3 -0.1201610000 2 H4_0 H -1.4345625563 0.2751600506 -0.2543107759 H 0.1201610000 0 H6_0 H -0.9595283875 0.2679191174 0.2208311983 H 0.1201610000 0 H5_0 H -1.3512188553 0.2367540743 -0.0251771044 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1014 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.3952883091 _cell_length_b 15.1492915745 _cell_length_c 8.7456305177 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.3271352611 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0065802525 0.6707300634 -0.4083341645 S2 -0.0456008000 3 C8_0 C 0.1091280219 0.7420646383 -0.5081885813 C3 0.4517458000 2 C11_0 C -0.1093588638 0.7566635086 -0.3272203752 C3 0.0995224000 2 N0_0 N 0.2206216611 0.7199775343 -0.6088589502 N -0.5066723000 2 C9_0 C 0.0679773415 0.8298544518 -0.4780150215 C3 -0.4854364000 2 C1_0 C -0.2370485164 0.7372287448 -0.2228294761 C4 -0.1639421000 3 C10_0 C -0.0562121004 0.8366954338 -0.3751959309 C3 -0.1193350000 2 C2_0 C 0.2887342929 0.6413102677 -0.6401591150 C3 0.4659746000 2 H0_0 H 0.2673699619 0.7706513312 -0.6744565030 H 0.3325750000 0 C0_0 C 0.1414778939 0.9018627608 -0.5477329085 C2 0.5043514000 1 H1_0 H -0.2112871384 0.6978101366 -0.1228983751 H 0.0677642000 0 H2_0 H -0.3187661804 0.7008182275 -0.2813262340 H 0.0677642000 0 H3_0 H -0.2849789621 0.7993377154 -0.1807060472 H 0.0677642000 0 H8_0 H -0.1051121768 0.8995605174 -0.3416675166 H 0.1201610000 0 C3_0 C 0.3954996223 0.6357017057 -0.7645397394 C3 -0.3694294000 2 C7_0 C 0.2607197966 0.5636339691 -0.5543275829 C3 -0.1393062000 2 N2_0 N 0.2041478434 0.9602137923 -0.6089425802 N -0.4826460000 1 N1_0 N 0.4358489208 0.7101583994 -0.8587418878 N 0.6580224000 2 C4_0 C 0.4670583059 0.5560244838 -0.7991627514 C3 -0.0094750000 2 C6_0 C 0.3333935845 0.4859765050 -0.5898429274 C3 -0.1201610000 2 H7_0 H 0.1866519704 0.5655028203 -0.4535406886 H 0.1201610000 0 O0_0 O 0.3895405495 0.7863130638 -0.8203106501 O1 -0.3770620000 2 O1_0 O 0.5160577768 0.6994544377 -0.9762580340 O1 -0.3770620000 2 C5_0 C 0.4367049352 0.4812405664 -0.7129983190 C3 -0.1201610000 2 H4_0 H 0.5489890710 0.5553187479 -0.8927900708 H 0.1201610000 0 H6_0 H 0.3118401009 0.4282348186 -0.5174854993 H 0.1201610000 0 H5_0 H 0.4951679637 0.4203893665 -0.7379655233 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1015 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3141250038 _cell_length_b 11.6484605588 _cell_length_c 13.1757260650 _cell_angle_alpha 92.1953827375 _cell_angle_beta 84.4930337268 _cell_angle_gamma 71.3795179108 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5429488372 0.7036719487 0.1045343682 S2 -0.0456008000 3 C8_0 C 0.6768233527 0.7891292172 0.1155112225 C3 0.4517458000 2 C11_0 C 0.7101433289 0.5668004051 0.0962287835 C3 0.0995224000 2 N0_0 N 0.6316689144 0.9128325201 0.1272265786 N -0.5066723000 2 C9_0 C 0.8466336288 0.7123139447 0.1121060408 C3 -0.4854364000 2 C1_0 C 0.6761121867 0.4495938920 0.0814367063 C4 -0.1639421000 3 C10_0 C 0.8625206302 0.5867108034 0.1026682902 C3 -0.1193350000 2 C2_0 C 0.4770647748 1.0028102127 0.1319453079 C3 0.4659746000 2 H0_0 H 0.7294403878 0.9485488168 0.1350117767 H 0.3325750000 0 C0_0 C 0.9838371695 0.7581707566 0.1135588460 C2 0.5043514000 1 H1_0 H 0.5541364570 0.4511795049 0.1227454703 H 0.0677642000 0 H2_0 H 0.7765033733 0.3755234846 0.1095869639 H 0.0677642000 0 H3_0 H 0.6740805422 0.4250805252 0.0001964657 H 0.0677642000 0 H8_0 H 0.9841069852 0.5147263526 0.1020214371 H 0.1201610000 0 C3_0 C 0.4641447692 1.1264859204 0.1576348923 C3 -0.3694294000 2 C7_0 C 0.3245816027 0.9807053614 0.1135998105 C3 -0.1393062000 2 N2_0 N 1.0952881112 0.7994489164 0.1124399244 N -0.4826460000 1 N1_0 N 0.6077598167 1.1605773802 0.1816592085 N 0.6580224000 2 C4_0 C 0.3067173144 1.2202431078 0.1628080642 C3 -0.0094750000 2 C6_0 C 0.1710613267 1.0743836456 0.1178947614 C3 -0.1201610000 2 H7_0 H 0.3236746535 0.8892525929 0.0947584276 H 0.1201610000 0 O0_0 O 0.7571387830 1.0855170171 0.1592626290 O1 -0.3770620000 2 O1_0 O 0.5836098318 1.2633709031 0.2240027099 O1 -0.3770620000 2 C5_0 C 0.1612225377 1.1950134890 0.1421963664 C3 -0.1201610000 2 H4_0 H 0.3023404742 1.3126021321 0.1835465870 H 0.1201610000 0 H6_0 H 0.0568395450 1.0530612181 0.1028045251 H 0.1201610000 0 H5_0 H 0.0398197183 1.2681209315 0.1460129624 H 0.1201610000 0 C8_1 C 0.3363714321 0.7320249470 0.3648294066 C3 0.4517458000 2 S0_1 S 0.5078897201 0.7600234991 0.4121860870 S2 -0.0456008000 3 N0_1 N 0.1816219829 0.8161797079 0.3541375803 N -0.5066723000 2 C9_1 C 0.3761494143 0.6067958429 0.3402769265 C3 -0.4854364000 2 C11_1 C 0.6314633968 0.6077002852 0.3999236641 C3 0.0995224000 2 C2_1 C 0.1259859342 0.9403906494 0.3671355317 C3 0.4659746000 2 H0_1 H 0.0838658831 0.7838271162 0.3378469625 H 0.3325750000 0 C0_1 C 0.2636368083 0.5557917426 0.2970795452 C2 0.5043514000 1 C10_1 C 0.5442592361 0.5377134193 0.3608836058 C3 -0.1193350000 2 C1_1 C 0.8075829228 0.5710921495 0.4314643310 C4 -0.1639421000 3 C3_1 C -0.0519585265 1.0081089339 0.3686286665 C3 -0.3694294000 2 C7_1 C 0.2376905244 1.0081616900 0.3799423238 C3 -0.1393062000 2 N2_1 N 0.1707232566 0.5124413700 0.2613284054 N -0.4826460000 1 H8_1 H 0.5968431645 0.4396757261 0.3447959556 H 0.1201610000 0 H1_1 H 0.8946281177 0.4973939247 0.3787003530 H 0.0677642000 0 H2_1 H 0.8592003470 0.6467758982 0.4290058071 H 0.0677642000 0 H3_1 H 0.8097289553 0.5406740299 0.5095713648 H 0.0677642000 0 N1_1 N -0.1800133025 0.9512016924 0.3601422436 N 0.6580224000 2 C4_1 C -0.1098491822 1.1356683561 0.3821408361 C3 -0.0094750000 2 C6_1 C 0.1774411464 1.1334781830 0.3944650249 C3 -0.1201610000 2 H7_1 H 0.3746728503 0.9625947665 0.3761780410 H 0.1201610000 0 O0_1 O -0.3338005471 1.0145872318 0.3712607200 O1 -0.3770620000 2 O1_1 O -0.1345134865 0.8367367537 0.3426875201 O1 -0.3770620000 2 C5_1 C 0.0027382164 1.1984343297 0.3958717882 C3 -0.1201610000 2 H4_1 H -0.2456201288 1.1824596927 0.3811759445 H 0.1201610000 0 H6_1 H 0.2690413119 1.1814346222 0.4031662783 H 0.1201610000 0 H5_1 H -0.0433096197 1.2971638592 0.4063060819 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1016 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8973367474 _cell_length_b 14.0803123374 _cell_length_c 21.2144625934 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.4906683857 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9488483354 0.7125628910 -0.1260133635 S2 -0.0456008000 3 C8_0 C -0.9317685799 0.8342221615 -0.1359041207 C3 0.4517458000 2 C11_0 C -0.8009967000 0.7185356788 -0.0511714364 C3 0.0995224000 2 N0_0 N -1.0384843709 0.8828135066 -0.1870932037 N -0.5066723000 2 C9_0 C -0.8159287865 0.8774855310 -0.0819130744 C3 -0.4854364000 2 C1_0 C -0.7365988448 0.6286937724 -0.0166222378 C4 -0.1639421000 3 C10_0 C -0.7439528534 0.8105236700 -0.0339882479 C3 -0.1193350000 2 C2_0 C -1.0938175323 0.8506870633 -0.2467397357 C3 0.4659746000 2 H0_0 H -1.1084448933 0.9532114302 -0.1807996793 H 0.3325750000 0 C0_0 C -0.7664087661 0.9763541425 -0.0764899001 C2 0.5043514000 1 H1_0 H -0.9719718415 0.5862591868 -0.0071541810 H 0.0677642000 0 H2_0 H -0.6381278028 0.6455283535 0.0290493164 H 0.0677642000 0 H3_0 H -0.5472495371 0.5836522497 -0.0438111315 H 0.0677642000 0 H8_0 H -0.6451315116 0.8320443348 0.0104480790 H 0.1201610000 0 C3_0 C -1.2579119378 0.9100507219 -0.2903284158 C3 -0.3694294000 2 C7_0 C -0.9904866412 0.7595708572 -0.2686145747 C3 -0.1393062000 2 N2_0 N -0.7193522740 1.0581716393 -0.0723464460 N -0.4826460000 1 N1_0 N -1.3878566490 1.0026148088 -0.2736315899 N 0.6580224000 2 C4_0 C -1.3081534180 0.8780957426 -0.3516946465 C3 -0.0094750000 2 C6_0 C -1.0453541172 0.7291972766 -0.3289225676 C3 -0.1201610000 2 H7_0 H -0.8527570258 0.7125427030 -0.2387568770 H 0.1201610000 0 O0_0 O -1.3239291970 1.0382771971 -0.2210158973 O1 -0.3770620000 2 O1_0 O -1.5653397961 1.0459039965 -0.3107904095 O1 -0.3770620000 2 C5_0 C -1.2051190845 0.7883431846 -0.3711634486 C3 -0.1201610000 2 H4_0 H -1.4364159584 0.9264501111 -0.3821910192 H 0.1201610000 0 H6_0 H -0.9593008124 0.6586218639 -0.3438156716 H 0.1201610000 0 H5_0 H -1.2471286017 0.7623437367 -0.4182711373 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1017 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.4302219933 _cell_length_b 7.9697664673 _cell_length_c 14.3413462680 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.1548010196 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3875222040 0.0180530187 0.6474518472 S2 -0.0456008000 3 C8_0 C 0.3168952480 -0.1706867530 0.5890511159 C3 0.4517458000 2 C11_0 C 0.5204819896 -0.0294709110 0.6415036996 C3 0.0995224000 2 N0_0 N 0.1974666675 -0.2178006075 0.5585828889 N -0.5066723000 2 C9_0 C 0.3959862829 -0.2664597754 0.5666733544 C3 -0.4854364000 2 C1_0 C 0.6263452801 0.0913995736 0.6835680292 C4 -0.1639421000 3 C10_0 C 0.5109787179 -0.1839720673 0.5965890227 C3 -0.1193350000 2 C2_0 C 0.1188637165 -0.1666404706 0.5942104152 C3 0.4659746000 2 H0_0 H 0.1550428432 -0.3054959462 0.4972659320 H 0.3325750000 0 C0_0 C 0.3626428637 -0.4263282872 0.5183564356 C2 0.5043514000 1 H1_0 H 0.5941939255 0.2221573268 0.6710005011 H 0.0677642000 0 H2_0 H 0.6782970491 0.0725905195 0.6411630844 H 0.0677642000 0 H3_0 H 0.6913012756 0.0714222662 0.7699238212 H 0.0677642000 0 H8_0 H 0.5827022648 -0.2395372108 0.5839518074 H 0.1201610000 0 C3_0 C -0.0084802735 -0.2196323823 0.5392859065 C3 -0.3694294000 2 C7_0 C 0.1577503265 -0.0633339018 0.6857338457 C3 -0.1393062000 2 N2_0 N 0.3336421119 -0.5588604229 0.4778627721 N -0.4826460000 1 N1_0 N -0.0608008423 -0.3202383100 0.4434813539 N 0.6580224000 2 C4_0 C -0.0889520220 -0.1739396167 0.5772242061 C3 -0.0094750000 2 C6_0 C 0.0769227713 -0.0189991469 0.7215899908 C3 -0.1201610000 2 H7_0 H 0.2538235258 -0.0207331978 0.7308845687 H 0.1201610000 0 O0_0 O 0.0108258062 -0.3848074127 0.4141450473 O1 -0.3770620000 2 O1_0 O -0.1751737892 -0.3421923726 0.3906008710 O1 -0.3770620000 2 C5_0 C -0.0470912446 -0.0745465118 0.6678522859 C3 -0.1201610000 2 H4_0 H -0.1836820696 -0.2221315908 0.5342074464 H 0.1201610000 0 H6_0 H 0.1118468083 0.0576852370 0.7939563618 H 0.1201610000 0 H5_0 H -0.1081245735 -0.0428207017 0.6992179649 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1018 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 14.0403756550 _cell_length_b 9.0306546595 _cell_length_c 21.7575763501 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.5175267954 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3938083334 0.2940366221 0.7810697092 S2 -0.0456008000 3 C8_0 C -1.3812738255 0.1083293041 0.7953850206 C3 0.4517458000 2 C11_0 C -1.4210682932 0.3448023009 0.8655820919 C3 0.0995224000 2 N0_0 N -1.3657564441 -0.0074919786 0.7503158650 N -0.5066723000 2 C9_0 C -1.3965915336 0.0884112670 0.8637743149 C3 -0.4854364000 2 C1_0 C -1.4439370316 0.5021043704 0.8891638027 C4 -0.1639421000 3 C10_0 C -1.4195102181 0.2236949398 0.9028076545 C3 -0.1193350000 2 C2_0 C -1.3510838115 -0.0111624256 0.6830175051 C3 0.4659746000 2 H0_0 H -1.3724695923 -0.1132353469 0.7705287626 H 0.3325750000 0 C0_0 C -1.3932300937 -0.0500836480 0.8923298741 C2 0.5043514000 1 H1_0 H -1.5242815478 0.5386784713 0.8973119403 H 0.0677642000 0 H2_0 H -1.3818219604 0.5778501876 0.8500252094 H 0.0677642000 0 H3_0 H -1.4439304405 0.5152965002 0.9392360174 H 0.0677642000 0 H8_0 H -1.4374188872 0.2288548906 0.9576414491 H 0.1201610000 0 C3_0 C -1.3498707202 -0.1494920109 0.6501046125 C3 -0.3694294000 2 C7_0 C -1.3360211136 0.1180132320 0.6424480102 C3 -0.1393062000 2 N2_0 N -1.3917225608 -0.1636800365 0.9178611802 N -0.4826460000 1 N1_0 N -1.3608498131 -0.2901478246 0.6839806745 N 0.6580224000 2 C4_0 C -1.3369429934 -0.1532370634 0.5817147785 C3 -0.0094750000 2 C6_0 C -1.3238913618 0.1114559880 0.5753645206 C3 -0.1201610000 2 H7_0 H -1.3312113966 0.2256804101 0.6629638461 H 0.1201610000 0 O0_0 O -1.3538398572 -0.4065631355 0.6512060434 O1 -0.3770620000 2 O1_0 O -1.3771327669 -0.2929278559 0.7469295848 O1 -0.3770620000 2 C5_0 C -1.3242480655 -0.0243897637 0.5441222107 C3 -0.1201610000 2 H4_0 H -1.3381162388 -0.2610523144 0.5599148431 H 0.1201610000 0 H6_0 H -1.3151025289 0.2146773548 0.5471412536 H 0.1201610000 0 H5_0 H -1.3150629807 -0.0276576947 0.4913561400 H 0.1201610000 0 H0_1 H -1.1281342752 0.3858442811 0.7303534277 H 0.3325750000 0 N0_1 N -1.1351264667 0.4913607739 0.7508605195 N -0.5066723000 2 C2_1 C -1.1496653693 0.4869942212 0.8181593631 C3 0.4659746000 2 C8_1 C -1.1195538769 0.6077611046 0.7060664088 C3 0.4517458000 2 C3_1 C -1.1508598721 0.3482320243 0.8507602084 C3 -0.3694294000 2 C7_1 C -1.1645661623 0.6156892852 0.8589944608 C3 -0.1393062000 2 S0_1 S -1.1079669280 0.7931771853 0.7213030131 S2 -0.0456008000 3 C9_1 C -1.1034019243 0.5889654634 0.6374070932 C3 -0.4854364000 2 N1_1 N -1.1399240039 0.2081400927 0.8165655993 N 0.6580224000 2 C4_1 C -1.1637764668 0.3435947955 0.9191423250 C3 -0.0094750000 2 C6_1 C -1.1764602866 0.6082956753 0.9259999604 C3 -0.1201610000 2 H7_1 H -1.1695069073 0.7236570940 0.8388027490 H 0.1201610000 0 C11_1 C -1.0796851441 0.8453909890 0.6367543115 C3 0.0995224000 2 C0_1 C -1.1061556010 0.4510005664 0.6081987968 C2 0.5043514000 1 C10_1 C -1.0801907583 0.7249393778 0.5988064949 C3 -0.1193350000 2 O0_1 O -1.1228713404 0.2059721951 0.7534411223 O1 -0.3770620000 2 O1_1 O -1.1477465128 0.0913025263 0.8492714525 O1 -0.3770620000 2 C5_1 C -1.1762514685 0.4720143235 0.9569678392 C3 -0.1201610000 2 H4_1 H -1.1627402118 0.2355122680 0.9407658724 H 0.1201610000 0 H6_1 H -1.1850144097 0.7111890111 0.9544001901 H 0.1201610000 0 C1_1 C -1.0573618163 1.0031763584 0.6141473276 C4 -0.1639421000 3 N2_1 N -1.1072708969 0.3378744149 0.5821761692 N -0.4826460000 1 H8_1 H -1.0613563548 0.7309343784 0.5437840353 H 0.1201610000 0 H5_1 H -1.1853291594 0.4680630243 1.0096942108 H 0.1201610000 0 H1_1 H -1.1236661225 1.0770726625 0.6512193724 H 0.0677642000 0 H2_1 H -1.0495943385 1.0157816319 0.5617123179 H 0.0677642000 0 H3_1 H -0.9809181996 1.0425414245 0.6110271734 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1019 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1404278583 _cell_length_b 8.3568536324 _cell_length_c 9.7167779611 _cell_angle_alpha 99.2959498709 _cell_angle_beta 78.4116827459 _cell_angle_gamma 110.8591352153 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7823140662 0.3942529935 0.9296293644 S2 -0.0456008000 3 C8_0 C 0.8319430031 0.2057002366 0.8897320249 C3 0.4517458000 2 C11_0 C 0.6617497414 0.3364134056 1.0932885762 C3 0.0995224000 2 N0_0 N 0.9480462687 0.1748377534 0.7721087908 N -0.5066723000 2 C9_0 C 0.7580325885 0.1027850953 1.0013004715 C3 -0.4854364000 2 C1_0 C 0.5692975724 0.4506168767 1.1837912659 C4 -0.1639421000 3 C10_0 C 0.6614844458 0.1787711559 1.1166824250 C3 -0.1193350000 2 C2_0 C 0.9579855474 0.2123974860 0.6375993135 C3 0.4659746000 2 H0_0 H 1.0500014053 0.1362157322 0.7856973463 H 0.3325750000 0 C0_0 C 0.7774992844 -0.0591627165 0.9968465880 C2 0.5043514000 1 H1_0 H 0.4433417441 0.4326895135 1.1479790733 H 0.0677642000 0 H2_0 H 0.6495692659 0.5870934810 1.1801975461 H 0.0677642000 0 H3_0 H 0.5380537994 0.4185340614 1.2932930001 H 0.0677642000 0 H8_0 H 0.5929877456 0.1163682551 1.2121501633 H 0.1201610000 0 C3_0 C 1.1085914424 0.2162251882 0.5311252768 C3 -0.3694294000 2 C7_0 C 0.8165090804 0.2448776049 0.5967816680 C3 -0.1393062000 2 N2_0 N 0.7948691703 -0.1933735441 0.9912469181 N -0.4826460000 1 N1_0 N 1.2595098333 0.1814937231 0.5576789249 N 0.6580224000 2 C4_0 C 1.1143283637 0.2534591104 0.3937925328 C3 -0.0094750000 2 C6_0 C 0.8251175928 0.2818321050 0.4613383955 C3 -0.1201610000 2 H7_0 H 0.6960653347 0.2354840496 0.6727432330 H 0.1201610000 0 O0_0 O 1.2534733775 0.1306784312 0.6745597110 O1 -0.3770620000 2 O1_0 O 1.3935732575 0.2027931775 0.4644485486 O1 -0.3770620000 2 C5_0 C 0.9749681663 0.2873693178 0.3584985270 C3 -0.1201610000 2 H4_0 H 1.2302195063 0.2519199581 0.3161650300 H 0.1201610000 0 H6_0 H 0.7104254453 0.3018032233 0.4350921225 H 0.1201610000 0 H5_0 H 0.9798657338 0.3126577732 0.2510728875 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1020 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.2240921108 _cell_length_b 20.3430181895 _cell_length_c 7.3291569036 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.4431939076 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5041112100 0.4578796413 0.4516168346 S2 -0.0456008000 3 C8_0 C 0.2974130102 0.4506288898 0.5516000519 C3 0.4517458000 2 C11_0 C 0.4979694485 0.5431510914 0.4555994209 C3 0.0995224000 2 N0_0 N 0.2104380238 0.3927495920 0.5860627430 N -0.5066723000 2 C9_0 C 0.2261352063 0.5131672357 0.5826137188 C3 -0.4854364000 2 C1_0 C 0.6523702335 0.5816785848 0.3957643106 C4 -0.1639421000 3 C10_0 C 0.3418568520 0.5650883931 0.5265204958 C3 -0.1193350000 2 C2_0 C 0.2646444908 0.3307219656 0.6195297219 C3 0.4659746000 2 H0_0 H 0.0835189479 0.3945723337 0.5966299463 H 0.3325750000 0 C0_0 C 0.0597880237 0.5237159232 0.6661697337 C2 0.5043514000 1 H1_0 H 0.7435963257 0.5713959503 0.4846171476 H 0.0677642000 0 H2_0 H 0.6239167504 0.6343297806 0.4033083820 H 0.0677642000 0 H3_0 H 0.7117709083 0.5699971708 0.2529525110 H 0.0677642000 0 H8_0 H 0.3108321705 0.6170067469 0.5444029144 H 0.1201610000 0 C3_0 C 0.1519238503 0.2764151556 0.6529109989 C3 -0.3694294000 2 C7_0 C 0.4317189321 0.3168364052 0.6262464626 C3 -0.1393062000 2 N2_0 N -0.0775797000 0.5338166192 0.7371198565 N -0.4826460000 1 N1_0 N -0.0211046324 0.2827040689 0.6497834247 N 0.6580224000 2 C4_0 C 0.2075022196 0.2134666347 0.6916200252 C3 -0.0094750000 2 C6_0 C 0.4840909947 0.2544486651 0.6637893495 C3 -0.1201610000 2 H7_0 H 0.5225104747 0.3561903571 0.6051052734 H 0.1201610000 0 O0_0 O -0.0796456814 0.3387419118 0.6229805763 O1 -0.3770620000 2 O1_0 O -0.1105325746 0.2327113934 0.6721985640 O1 -0.3770620000 2 C5_0 C 0.3719721675 0.2019234195 0.6968925099 C3 -0.1201610000 2 H4_0 H 0.1161002102 0.1744268642 0.7183180769 H 0.1201610000 0 H6_0 H 0.6148089264 0.2471423402 0.6681824619 H 0.1201610000 0 H5_0 H 0.4117414846 0.1528548341 0.7283897715 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1021 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 17.2457883021 _cell_length_b 71.5418544709 _cell_length_c 3.8913085985 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4039193982 0.4437307772 -0.7374629446 S2 -0.0456008000 3 C8_0 C -0.3069098441 0.4497438897 -0.7200717056 C3 0.4517458000 2 C11_0 C -0.4337135404 0.4655208265 -0.5897971143 C3 0.0995224000 2 N0_0 N -0.2441778976 0.4382779429 -0.7805938696 N -0.5066723000 2 C9_0 C -0.2989491748 0.4682092213 -0.6044091253 C3 -0.4854364000 2 C1_0 C -0.5175420016 0.4698060901 -0.5466170069 C4 -0.1639421000 3 C10_0 C -0.3713995454 0.4768829787 -0.5295446058 C3 -0.1193350000 2 C2_0 C -0.2393872550 0.4207450994 -0.9173061696 C3 0.4659746000 2 H0_0 H -0.1909867270 0.4427450639 -0.6884613320 H 0.3325750000 0 C0_0 C -0.2264227246 0.4770720991 -0.5694101320 C2 0.5043514000 1 H1_0 H -0.5474467618 0.4718579550 -0.7929154239 H 0.0677642000 0 H2_0 H -0.5240350086 0.4827205582 -0.3976837136 H 0.0677642000 0 H3_0 H -0.5480401818 0.4586403381 -0.4082319166 H 0.0677642000 0 H8_0 H -0.3758314939 0.4911102738 -0.4329993018 H 0.1201610000 0 C3_0 C -0.1676987843 0.4105328387 -0.9105227217 C3 -0.3694294000 2 C7_0 C -0.3035222763 0.4117319224 -1.0732897365 C3 -0.1393062000 2 N2_0 N -0.1659778244 0.4843928501 -0.5442148149 N -0.4826460000 1 N1_0 N -0.0983336499 0.4177583342 -0.7555554617 N 0.6580224000 2 C4_0 C -0.1632932265 0.3923674547 -1.0471181429 C3 -0.0094750000 2 C6_0 C -0.2975534370 0.3938558096 -1.2051782555 C3 -0.1201610000 2 H7_0 H -0.3583769260 0.4191273225 -1.0981835181 H 0.1201610000 0 O0_0 O -0.0382235214 0.4081192944 -0.7545594374 O1 -0.3770620000 2 O1_0 O -0.1000419826 0.4338337071 -0.6168498370 O1 -0.3770620000 2 C5_0 C -0.2274619983 0.3838355129 -1.1899518486 C3 -0.1201610000 2 H4_0 H -0.1073443183 0.3853912089 -1.0359269443 H 0.1201610000 0 H6_0 H -0.3483471662 0.3876169309 -1.3262044148 H 0.1201610000 0 H5_0 H -0.2242881536 0.3696652797 -1.2908373837 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1022 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.2875812360 _cell_length_b 23.6602602836 _cell_length_c 7.3032796216 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.5389462519 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0126146216 0.8072099751 -0.8878306549 S2 -0.0456008000 3 C8_0 C -0.1286933825 0.7932796849 -0.9034223736 C3 0.4517458000 2 C11_0 C -0.0276727881 0.8798646568 -0.8983000329 C3 0.0995224000 2 N0_0 N -0.1698660861 0.7411294849 -0.9084994703 N -0.5066723000 2 C9_0 C -0.1778132345 0.8441667590 -0.9158561670 C3 -0.4854364000 2 C1_0 C 0.0547695239 0.9184507394 -0.8967403691 C4 -0.1639421000 3 C10_0 C -0.1191861003 0.8928221298 -0.9118164001 C3 -0.1193350000 2 C2_0 C -0.1342427330 0.6875119024 -0.9026333076 C3 0.4659746000 2 H0_0 H -0.2399471407 0.7401147812 -0.9257473400 H 0.3325750000 0 C0_0 C -0.2723334323 0.8454903686 -0.9418441686 C2 0.5043514000 1 H1_0 H 0.1144399554 0.9118930230 -1.0207881909 H 0.0677642000 0 H2_0 H 0.0829564622 0.9123552509 -0.7702842804 H 0.0677642000 0 H3_0 H 0.0308438604 0.9625332874 -0.8974936911 H 0.0677642000 0 H8_0 H -0.1449597678 0.9357991291 -0.9206629462 H 0.1201610000 0 C3_0 C -0.1934803769 0.6395942521 -0.9173495043 C3 -0.3694294000 2 C7_0 C -0.0400983301 0.6760535264 -0.8824294182 C3 -0.1393062000 2 N2_0 N -0.3501503051 0.8457448857 -0.9683839587 N -0.4826460000 1 N1_0 N -0.2912573887 0.6448080070 -0.9337175174 N 0.6580224000 2 C4_0 C -0.1573746208 0.5843951631 -0.9162162999 C3 -0.0094750000 2 C6_0 C -0.0063452042 0.6213755761 -0.8787235319 C3 -0.1201610000 2 H7_0 H 0.0085779908 0.7103469470 -0.8702964525 H 0.1201610000 0 O0_0 O -0.3251638713 0.6935126560 -0.9518808745 O1 -0.3770620000 2 O1_0 O -0.3411508174 0.6014272429 -0.9296039750 O1 -0.3770620000 2 C5_0 C -0.0648604523 0.5749677081 -0.8966473859 C3 -0.1201610000 2 H4_0 H -0.2040231796 0.5495992516 -0.9341310520 H 0.1201610000 0 H6_0 H 0.0671882048 0.6148096083 -0.8647672912 H 0.1201610000 0 H5_0 H -0.0377608287 0.5319685830 -0.8958668771 H 0.1201610000 0 O1_1 O 0.1730040541 0.8045724242 -1.2458513779 O1 -0.3770620000 2 N1_1 N 0.2134946876 0.7580230129 -1.2847583550 N 0.6580224000 2 O0_1 O 0.1733252438 0.7123340189 -1.2155380067 O1 -0.3770620000 2 C3_1 C 0.3073947601 0.7560798560 -1.4075778312 C3 -0.3694294000 2 C2_1 C 0.3566571345 0.7041321689 -1.4663058854 C3 0.4659746000 2 C4_1 C 0.3510977858 0.8084252035 -1.4659522246 C3 -0.0094750000 2 N0_1 N 0.3133506129 0.6532725601 -1.4092883353 N -0.5066723000 2 C7_1 C 0.4509398116 0.7080876325 -1.5797428280 C3 -0.1393062000 2 C5_1 C 0.4432515588 0.8105563199 -1.5775718520 C3 -0.1201610000 2 H4_1 H 0.3099402188 0.8465440642 -1.4189149142 H 0.1201610000 0 C8_1 C 0.3430794756 0.5992562142 -1.4616153165 C3 0.4517458000 2 H0_1 H 0.2493666388 0.6586378091 -1.3098284586 H 0.3325750000 0 C6_1 C 0.4931119494 0.7599216221 -1.6330428794 C3 -0.1201610000 2 H7_1 H 0.4931550832 0.6699484622 -1.6200343955 H 0.1201610000 0 H5_1 H 0.4778795911 0.8509441796 -1.6202471603 H 0.1201610000 0 S0_1 S 0.4123618837 0.5790975834 -1.6787668521 S2 -0.0456008000 3 C9_1 C 0.3139446127 0.5514361611 -1.3495058042 C3 -0.4854364000 2 H6_1 H 0.5664592276 0.7611374514 -1.7181841020 H 0.1201610000 0 C11_1 C 0.4027915069 0.5077457159 -1.6218765254 C3 0.0995224000 2 C0_1 C 0.2601553646 0.5553405877 -1.1617579738 C2 0.5043514000 1 C10_1 C 0.3481675752 0.4997010471 -1.4432760692 C3 -0.1193350000 2 C1_1 C 0.4522527503 0.4647634451 -1.7603981716 C4 -0.1639421000 3 N2_1 N 0.2158842661 0.5585718414 -1.0052379214 N -0.4826460000 1 H8_1 H 0.3354413584 0.4583543293 -1.3768504626 H 0.1201610000 0 H1_1 H 0.4127416622 0.4565985975 -1.8702232104 H 0.0677642000 0 H2_1 H 0.5256090772 0.4780339452 -1.8297250994 H 0.0677642000 0 H3_1 H 0.4561389958 0.4247313779 -1.6868438938 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1023 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.2882885904 _cell_length_b 8.6512136224 _cell_length_c 13.3730168658 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.0119436032 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0954993669 0.0940795279 -0.9911093312 S2 -0.0456008000 3 C8_0 C -0.0874299455 -0.0956479929 -1.0281135743 C3 0.4517458000 2 C11_0 C -0.0544190704 0.1471395985 -1.0195657652 C3 0.0995224000 2 N0_0 N -0.1095282960 -0.2154946429 -1.0182325866 N -0.5066723000 2 C9_0 C -0.0536541633 -0.1151296407 -1.0634116055 C3 -0.4854364000 2 C1_0 C -0.0443517631 0.3094022855 -1.0045483472 C4 -0.1639421000 3 C10_0 C -0.0354068150 0.0237731120 -1.0573128829 C3 -0.1193350000 2 C2_0 C -0.1431782495 -0.2179913113 -0.9939846590 C3 0.4659746000 2 H0_0 H -0.0999758520 -0.3262694140 -1.0279070118 H 0.3325750000 0 C0_0 C -0.0387985600 -0.2557139192 -1.0994744226 C2 0.5043514000 1 H1_0 H -0.0480695077 0.3843013767 -1.0678704450 H 0.0677642000 0 H2_0 H -0.0181928861 0.3141585411 -0.9987637212 H 0.0677642000 0 H3_0 H -0.0584000705 0.3588835692 -0.9348247860 H 0.0677642000 0 H8_0 H -0.0088597323 0.0300148255 -1.0802714196 H 0.1201610000 0 C3_0 C -0.1604791192 -0.3625960805 -0.9798948853 C3 -0.3694294000 2 C7_0 C -0.1625466232 -0.0821886671 -0.9824696036 C3 -0.1393062000 2 N2_0 N -0.0253853446 -0.3700970869 -1.1298236301 N -0.4826460000 1 N1_0 N -0.1440798360 -0.5090252274 -0.9906630369 N 0.6580224000 2 C4_0 C -0.1950236311 -0.3661312190 -0.9554857811 C3 -0.0094750000 2 C6_0 C -0.1964672852 -0.0883856694 -0.9574106891 C3 -0.1201610000 2 H7_0 H -0.1508623117 0.0304447219 -0.9950187429 H 0.1201610000 0 O0_0 O -0.1128449897 -0.5129449151 -1.0127493040 O1 -0.3770620000 2 O1_0 O -0.1605295999 -0.6305978432 -0.9786110112 O1 -0.3770620000 2 C5_0 C -0.2129521785 -0.2308603452 -0.9432219651 C3 -0.1201610000 2 H4_0 H -0.2068929956 -0.4787039826 -0.9490307152 H 0.1201610000 0 H6_0 H -0.2106588843 0.0184464659 -0.9490900317 H 0.1201610000 0 H5_0 H -0.2396416715 -0.2336491287 -0.9242111746 H 0.1201610000 0 H7_1 H -0.1003435266 -0.0006348821 -0.7477415952 H 0.1201610000 0 C7_1 C -0.0889499075 -0.1138062563 -0.7606283770 C3 -0.1393062000 2 C2_1 C -0.1083963998 -0.2491223261 -0.7459581209 C3 0.4659746000 2 C6_1 C -0.0551109294 -0.1210553745 -0.7889644213 C3 -0.1201610000 2 N0_1 N -0.1419822930 -0.2455158993 -0.7189029099 N -0.5066723000 2 C3_1 C -0.0911801763 -0.3940484336 -0.7604586941 C3 -0.3694294000 2 C5_1 C -0.0387262602 -0.2635924239 -0.8036076493 C3 -0.1201610000 2 H6_1 H -0.0413905221 -0.0127938821 -0.7987376893 H 0.1201610000 0 C8_1 C -0.1640304095 -0.1256812184 -0.7124669894 C3 0.4517458000 2 H0_1 H -0.1515900140 -0.3558297668 -0.7069798738 H 0.3325750000 0 N1_1 N -0.1077123856 -0.5403934015 -0.7479026421 N 0.6580224000 2 C4_1 C -0.0567487431 -0.3985289771 -0.7883309826 C3 -0.0094750000 2 H5_1 H -0.0121156534 -0.2697885987 -0.8252246958 H 0.1201610000 0 S0_1 S -0.1552762341 0.0642119839 -0.7476466200 S2 -0.0456008000 3 C9_1 C -0.1980840147 -0.1442689012 -0.6815659426 C3 -0.4854364000 2 O0_1 O -0.1388040949 -0.5433930674 -0.7211233451 O1 -0.3770620000 2 O1_1 O -0.0914858628 -0.6620616218 -0.7633590383 O1 -0.3770620000 2 H4_1 H -0.0445660961 -0.5103295421 -0.7957759532 H 0.1201610000 0 C11_1 C -0.1963652169 0.1174674010 -0.7266576761 C3 0.0995224000 2 C0_1 C -0.2134804899 -0.2835076309 -0.6450747950 C2 0.5043514000 1 C10_1 C -0.2159438872 -0.0052696162 -0.6915138912 C3 -0.1193350000 2 C1_1 C -0.2061985454 0.2785496444 -0.7465081295 C4 -0.1639421000 3 N2_1 N -0.2272724124 -0.3965260687 -0.6136754280 N -0.4826460000 1 H8_1 H -0.2426159454 0.0015858546 -0.6739742213 H 0.1201610000 0 H1_1 H -0.2326591944 0.2809835177 -0.7479665999 H 0.0677642000 0 H2_1 H -0.1930500340 0.3216039303 -0.8196695547 H 0.0677642000 0 H3_1 H -0.2013974702 0.3591055460 -0.6873551744 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1024 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 20.2689468896 _cell_length_b 15.2722778994 _cell_length_c 3.8923507761 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7098390643 0.4173987639 0.5341146000 S2 -0.0456008000 3 C8_0 C -0.7244976692 0.3127469234 0.6854505575 C3 0.4517458000 2 C11_0 C -0.6276230486 0.3951971410 0.4428121211 C3 0.0995224000 2 N0_0 N -0.7826736999 0.2804085718 0.8144381157 N -0.5066723000 2 C9_0 C -0.6666093164 0.2625468433 0.6655394346 C3 -0.4854364000 2 C1_0 C -0.5843809060 0.4648165085 0.2971871630 C4 -0.1639421000 3 C10_0 C -0.6122881259 0.3106526233 0.5274998522 C3 -0.1193350000 2 C2_0 C -0.8449384835 0.3152041045 0.8268724746 C3 0.4659746000 2 H0_0 H -0.7815971126 0.2174416959 0.9139784339 H 0.3325750000 0 C0_0 C -0.6632470893 0.1745890041 0.7742012373 C2 0.5043514000 1 H1_0 H -0.5680931377 0.5107025042 0.4979020482 H 0.0677642000 0 H2_0 H -0.6095730685 0.5037921428 0.1000695309 H 0.0677642000 0 H3_0 H -0.5403974818 0.4349419947 0.1826412058 H 0.0677642000 0 H8_0 H -0.5632432539 0.2830185635 0.4942995943 H 0.1201610000 0 C3_0 C -0.8984888118 0.2652984414 0.9684112893 C3 -0.3694294000 2 C7_0 C -0.8605153227 0.3998655622 0.7044696877 C3 -0.1393062000 2 N2_0 N -0.6601758476 0.1017450858 0.8672881791 N -0.4826460000 1 N1_0 N -0.8891153089 0.1824190456 1.1321883435 N 0.6580224000 2 C4_0 C -0.9635261795 0.2970412289 0.9552035953 C3 -0.0094750000 2 C6_0 C -0.9246659013 0.4303537661 0.7017478636 C3 -0.1201610000 2 H7_0 H -0.8225494190 0.4435045073 0.6068803458 H 0.1201610000 0 O0_0 O -0.9366266361 0.1472110331 1.2829005101 O1 -0.3770620000 2 O1_0 O -0.8326362667 0.1466378119 1.1269590842 O1 -0.3770620000 2 C5_0 C -0.9772457320 0.3782824846 0.8178634741 C3 -0.1201610000 2 H4_0 H -1.0023110264 0.2551194636 1.0555444931 H 0.1201610000 0 H6_0 H -0.9332170837 0.4961353939 0.6041100415 H 0.1201610000 0 H5_0 H -1.0280550597 0.4010321643 0.8010150779 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1025 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.9924372551 _cell_length_b 13.7602973016 _cell_length_c 11.0416067426 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.5954008275 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4179339585 0.7549877336 0.4811907491 S2 -0.0456008000 3 C8_0 C -0.5479107782 0.6668979924 0.3715714534 C3 0.4517458000 2 C11_0 C -0.1922822436 0.6722061122 0.5827801522 C3 0.0995224000 2 N0_0 N -0.7653927765 0.6790027754 0.2627232460 N -0.5066723000 2 C9_0 C -0.4168516233 0.5760221651 0.4132387330 C3 -0.4854364000 2 C1_0 C -0.0100044083 0.7045390470 0.7049205229 C4 -0.1639421000 3 C10_0 C -0.2158437858 0.5808507357 0.5330314471 C3 -0.1193350000 2 C2_0 C -0.8871287048 0.7606638975 0.1988152885 C3 0.4659746000 2 H0_0 H -0.8719107881 0.6165513427 0.2196976743 H 0.3325750000 0 C0_0 C -0.4835999653 0.4896888797 0.3446587276 C2 0.5043514000 1 H1_0 H -0.1881634882 0.7209980446 0.7681232478 H 0.0677642000 0 H2_0 H 0.1406424335 0.7706339704 0.6988884280 H 0.0677642000 0 H3_0 H 0.1616029632 0.6468395045 0.7458832364 H 0.0677642000 0 H8_0 H -0.0893355172 0.5177944224 0.5794457424 H 0.1201610000 0 C3_0 C -1.1341557863 0.7519680323 0.0888911927 C3 -0.3694294000 2 C7_0 C -0.7750846851 0.8555642969 0.2334542190 C3 -0.1393062000 2 N2_0 N -0.5399874045 0.4174648625 0.2888047507 N -0.4826460000 1 N1_0 N -1.2807516909 0.6604277091 0.0466032015 N 0.6580224000 2 C4_0 C -1.2505656529 0.8341818851 0.0189405977 C3 -0.0094750000 2 C6_0 C -0.8939729517 0.9356619864 0.1629674940 C3 -0.1201610000 2 H7_0 H -0.5796361336 0.8658129582 0.3137019571 H 0.1201610000 0 O0_0 O -1.1801877743 0.5832980710 0.1042086500 O1 -0.3770620000 2 O1_0 O -1.5097989387 0.6582863515 -0.0451843275 O1 -0.3770620000 2 C5_0 C -1.1333064409 0.9257016374 0.0552890248 C3 -0.1201610000 2 H4_0 H -1.4360698618 0.8242995370 -0.0641129016 H 0.1201610000 0 H6_0 H -0.7930143938 1.0073599628 0.1907393303 H 0.1201610000 0 H5_0 H -1.2273281628 0.9888254532 0.0010914099 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1026 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 20.1066837997 _cell_length_b 15.5141606136 _cell_length_c 3.8797783023 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6756821490 0.6653850385 0.5015888553 S2 -0.0456008000 3 C8_0 C -0.6858284163 0.5601284993 0.6366709633 C3 0.4517458000 2 C11_0 C -0.5916761509 0.6506915106 0.4114028650 C3 0.0995224000 2 N0_0 N -0.7426099843 0.5228585127 0.7630964230 N -0.5066723000 2 C9_0 C -0.6254198308 0.5151937746 0.6099471528 C3 -0.4854364000 2 C1_0 C -0.5511484336 0.7235764837 0.2765883648 C4 -0.1639421000 3 C10_0 C -0.5726088249 0.5679838844 0.4831959222 C3 -0.1193350000 2 C2_0 C -0.8052668558 0.5548020775 0.8204432445 C3 0.4659746000 2 H0_0 H -0.7388549564 0.4592825879 0.8451713823 H 0.3325750000 0 C0_0 C -0.6184020639 0.4287036252 0.7142015082 C2 0.5043514000 1 H1_0 H -0.5498989700 0.7777573368 0.4594547444 H 0.0677642000 0 H2_0 H -0.5719188868 0.7488871736 0.0354372866 H 0.0677642000 0 H3_0 H -0.4999915318 0.7018312126 0.2314842015 H 0.0677642000 0 H8_0 H -0.5219521172 0.5450065130 0.4480151857 H 0.1201610000 0 C3_0 C -0.8543592361 0.5016366587 0.9851643309 C3 -0.3694294000 2 C7_0 C -0.8253436385 0.6388427509 0.7255355664 C3 -0.1393062000 2 N2_0 N -0.6129818174 0.3571962522 0.8072799553 N -0.4826460000 1 N1_0 N -0.8396912118 0.4172917702 1.1145257594 N 0.6580224000 2 C4_0 C -0.9195600165 0.5317140846 1.0342986180 C3 -0.0094750000 2 C6_0 C -0.8896922620 0.6674680427 0.7788018472 C3 -0.1201610000 2 H7_0 H -0.7904165601 0.6826093290 0.6025729975 H 0.1201610000 0 O0_0 O -0.8824302120 0.3787532918 1.2906954144 O1 -0.3770620000 2 O1_0 O -0.7836061951 0.3835408840 1.0527599913 O1 -0.3770620000 2 C5_0 C -0.9376267289 0.6134957138 0.9308425570 C3 -0.1201610000 2 H4_0 H -0.9548614566 0.4884940565 1.1574171384 H 0.1201610000 0 H6_0 H -0.9022624502 0.7326390121 0.6966510538 H 0.1201610000 0 H5_0 H -0.9884940907 0.6355672264 0.9683450253 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1027 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 41.7726523115 _cell_length_b 3.9815765546 _cell_length_c 7.1886564784 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9095390918 1.0493731582 0.2951075746 S2 -0.0456008000 3 C8_0 C 0.8994846611 1.2080309758 0.5110345370 C3 0.4517458000 2 C11_0 C 0.9494372516 1.1661899664 0.3184450906 C3 0.0995224000 2 N0_0 N 0.8701453930 1.1971941704 0.5960068585 N -0.5066723000 2 C9_0 C 0.9263434502 1.3550649721 0.5956845683 C3 -0.4854364000 2 C1_0 C 0.9734728824 1.0858796764 0.1717856986 C4 -0.1639421000 3 C10_0 C 0.9544423702 1.3266808057 0.4840709320 C3 -0.1193350000 2 C2_0 C 0.8413891322 1.0621061301 0.5425645134 C3 0.4659746000 2 H0_0 H 0.8685374583 1.3049800712 0.7272177720 H 0.3325750000 0 C0_0 C 0.9251396020 1.5153481928 0.7699309580 C2 0.5043514000 1 H1_0 H 0.9975040587 1.1515300127 0.2219769559 H 0.0677642000 0 H2_0 H 0.9686399811 1.2226213416 0.0419067338 H 0.0677642000 0 H3_0 H 0.9731378902 0.8175505317 0.1371129110 H 0.0677642000 0 H8_0 H 0.9776205544 1.4242232841 0.5265341164 H 0.1201610000 0 C3_0 C 0.8141158940 1.0874614207 0.6632281560 C3 -0.3694294000 2 C7_0 C 0.8366555591 0.8951001299 0.3711872515 C3 -0.1393062000 2 N2_0 N 0.9238912039 1.6527286375 0.9139266938 N -0.4826460000 1 N1_0 N 0.8150278128 1.2594508469 0.8382580999 N 0.6580224000 2 C4_0 C 0.7845566696 0.9470183618 0.6118252951 C3 -0.0094750000 2 C6_0 C 0.8074338977 0.7538778886 0.3245855178 C3 -0.1201610000 2 H7_0 H 0.8562236430 0.8727303800 0.2722440081 H 0.1201610000 0 O0_0 O 0.8411477039 1.3865707858 0.8947559897 O1 -0.3770620000 2 O1_0 O 0.7899935276 1.2839731419 0.9320553222 O1 -0.3770620000 2 C5_0 C 0.7811607755 0.7760151029 0.4459812874 C3 -0.1201610000 2 H4_0 H 0.7645700962 0.9782689983 0.7068708775 H 0.1201610000 0 H6_0 H 0.8051303747 0.6226032400 0.1920990150 H 0.1201610000 0 H5_0 H 0.7583871002 0.6582528908 0.4117129732 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1028 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9948104142 _cell_length_b 8.1504713397 _cell_length_c 14.3743745397 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.9291861384 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1390614184 0.3541537592 0.4790673459 S2 -0.0456008000 3 C8_0 C -1.0955233464 0.1514305210 0.4434211139 C3 0.4517458000 2 C11_0 C -1.2931416199 0.3029361364 0.5910166698 C3 0.0995224000 2 N0_0 N -0.9799688964 0.0936842307 0.3556906574 N -0.5066723000 2 C9_0 C -1.1970499311 0.0473606024 0.5186980264 C3 -0.4854364000 2 C1_0 C -1.3890106765 0.4316474744 0.6621226548 C4 -0.1639421000 3 C10_0 C -1.3086628740 0.1363779030 0.6011821934 C3 -0.1193350000 2 C2_0 C -0.8701309814 0.1726130476 0.2747980729 C3 0.4659746000 2 H0_0 H -0.9691828771 -0.0327491770 0.3470538231 H 0.3325750000 0 C0_0 C -1.1866939015 -0.1248877530 0.5145627289 C2 0.5043514000 1 H1_0 H -1.4180446399 0.5109266267 0.6165978392 H 0.0677642000 0 H2_0 H -1.3482668096 0.5119928707 0.6981718168 H 0.0677642000 0 H3_0 H -1.4772803403 0.3710256525 0.7287273771 H 0.0677642000 0 H8_0 H -1.3974597447 0.0775474452 0.6662043694 H 0.1201610000 0 C3_0 C -0.7568334416 0.0795368199 0.1967009781 C3 -0.3694294000 2 C7_0 C -0.8597158740 0.3453459710 0.2638382248 C3 -0.1393062000 2 N2_0 N -1.1767313574 -0.2680229553 0.5122524771 N -0.4826460000 1 N1_0 N -0.7528712750 -0.0959965557 0.1980219384 N 0.6580224000 2 C4_0 C -0.6425043116 0.1592319477 0.1145428203 C3 -0.0094750000 2 C6_0 C -0.7460460469 0.4209949026 0.1824167283 C3 -0.1201610000 2 H7_0 H -0.9419414462 0.4226100990 0.3206018328 H 0.1201610000 0 O0_0 O -0.8558824999 -0.1752509338 0.2655418267 O1 -0.3770620000 2 O1_0 O -0.6481624711 -0.1688752905 0.1324478688 O1 -0.3770620000 2 C5_0 C -0.6359771191 0.3278864065 0.1069756368 C3 -0.1201610000 2 H4_0 H -0.5592587482 0.0847743414 0.0565985044 H 0.1201610000 0 H6_0 H -0.7429884098 0.5545887992 0.1779334764 H 0.1201610000 0 H5_0 H -0.5463547800 0.3862330133 0.0423757769 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1029 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.3270893521 _cell_length_b 32.2537742920 _cell_length_c 7.3107282998 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.0298081310 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0365229395 0.2060277418 -0.2410521150 S2 -0.0456008000 3 C8_0 C 0.0602043896 0.1646191866 -0.1979550240 C3 0.4517458000 2 C11_0 C -0.1579317993 0.1740936733 -0.3041682906 C3 0.0995224000 2 N0_0 N 0.1778404980 0.1659084364 -0.1343290263 N -0.5066723000 2 C9_0 C -0.0004404555 0.1271136808 -0.2341406408 C3 -0.4854364000 2 C1_0 C -0.2765012127 0.1924212073 -0.3654257665 C4 -0.1639421000 3 C10_0 C -0.1247128627 0.1332453098 -0.2924730550 C3 -0.1193350000 2 C2_0 C 0.2545582534 0.1980471269 -0.0915394185 C3 0.4659746000 2 H0_0 H 0.2206937604 0.1375612869 -0.1130219683 H 0.3325750000 0 C0_0 C 0.0587576007 0.0883235376 -0.2156708659 C2 0.5043514000 1 H1_0 H -0.3263212770 0.2147134718 -0.2642146910 H 0.0677642000 0 H2_0 H -0.3466011143 0.1677285876 -0.3833549006 H 0.0677642000 0 H3_0 H -0.2510452938 0.2087296087 -0.4984790090 H 0.0677642000 0 H8_0 H -0.1865525206 0.1078565600 -0.3250843577 H 0.1201610000 0 C3_0 C 0.3791513419 0.1895629085 -0.0355411194 C3 -0.3694294000 2 C7_0 C 0.2191001551 0.2401479323 -0.1015207201 C3 -0.1393062000 2 N2_0 N 0.1115833259 0.0566174766 -0.2007279689 N -0.4826460000 1 N1_0 N 0.4252959040 0.1482629186 -0.0124353758 N 0.6580224000 2 C4_0 C 0.4628874130 0.2220224526 -0.0007335453 C3 -0.0094750000 2 C6_0 C 0.3028486094 0.2715259682 -0.0654338398 C3 -0.1201610000 2 H7_0 H 0.1250837613 0.2488356463 -0.1394738927 H 0.1201610000 0 O0_0 O 0.5386668359 0.1429597131 0.0218822377 O1 -0.3770620000 2 O1_0 O 0.3498075934 0.1178131158 -0.0261286267 O1 -0.3770620000 2 C5_0 C 0.4262342398 0.2628309976 -0.0172943194 C3 -0.1201610000 2 H4_0 H 0.5553057445 0.2136507926 0.0432096185 H 0.1201610000 0 H6_0 H 0.2716977061 0.3035502421 -0.0747067503 H 0.1201610000 0 H5_0 H 0.4894579399 0.2882319852 0.0109783423 H 0.1201610000 0 O1_1 O -0.0764474715 0.3086453590 -0.2690980853 O1 -0.3770620000 2 N1_1 N -0.0136637138 0.3398338082 -0.2340972378 N 0.6580224000 2 O0_1 O 0.0998826344 0.3365741664 -0.1894857506 O1 -0.3770620000 2 C3_1 C -0.0699663460 0.3802588514 -0.2443824938 C3 -0.3694294000 2 C2_1 C 0.0012393864 0.4175933684 -0.2208814098 C3 0.4659746000 2 C4_1 C -0.1999109325 0.3818376440 -0.2789204292 C3 -0.0094750000 2 N0_1 N 0.1291906251 0.4156975570 -0.1930587552 N -0.5066723000 2 C7_1 C -0.0671035499 0.4553378091 -0.2274084670 C3 -0.1393062000 2 C5_1 C -0.2628676754 0.4194182732 -0.2870662755 C3 -0.1201610000 2 H4_1 H -0.2492564462 0.3528317930 -0.2994578791 H 0.1201610000 0 C8_1 C 0.2223184567 0.4459113072 -0.1928328100 C3 0.4517458000 2 H0_1 H 0.1585165916 0.3853762142 -0.1774041698 H 0.3325750000 0 C6_1 C -0.1956432786 0.4562284864 -0.2593530376 C3 -0.1201610000 2 H7_1 H -0.0194072512 0.4846389476 -0.2064397472 H 0.1201610000 0 H5_1 H -0.3632783757 0.4197732648 -0.3151789909 H 0.1201610000 0 S0_1 S 0.2175785278 0.4956631140 -0.2798915037 S2 -0.0456008000 3 C9_1 C 0.3434067538 0.4386874271 -0.1345171791 C3 -0.4854364000 2 H6_1 H -0.2421007433 0.4864763798 -0.2642292936 H 0.1201610000 0 C11_1 C 0.3747790540 0.5071844607 -0.2378212464 C3 0.0995224000 2 C0_1 C 0.3757086316 0.4006410990 -0.0580264808 C2 0.5043514000 1 C10_1 C 0.4286300378 0.4737235955 -0.1624519795 C3 -0.1193350000 2 C1_1 C 0.4317466669 0.5494109584 -0.2758847752 C4 -0.1639421000 3 N2_1 N 0.4020409425 0.3690690771 0.0065337036 N -0.4826460000 1 H8_1 H 0.5260906511 0.4740809693 -0.1240799963 H 0.1201610000 0 H1_1 H 0.5388508376 0.5483259042 -0.2870809383 H 0.0677642000 0 H2_1 H 0.3954079882 0.5713901395 -0.1641900439 H 0.0677642000 0 H3_1 H 0.4093726363 0.5627371773 -0.4053270841 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1030 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.1900853892 _cell_length_b 7.9969374337 _cell_length_c 12.6060456864 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.0286091149 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1537954307 0.4805943327 0.9785847849 S2 -0.0456008000 3 C8_0 C -0.2288029927 0.5663213478 1.1058221269 C3 0.4517458000 2 C11_0 C -0.2640255979 0.5192646208 0.9221999491 C3 0.0995224000 2 N0_0 N -0.1741631196 0.5836333959 1.1866048215 N -0.5066723000 2 C9_0 C -0.3384182074 0.6172800651 1.1058110731 C3 -0.4854364000 2 C1_0 C -0.2506600782 0.4824592666 0.8028553569 C4 -0.1639421000 3 C10_0 C -0.3570935268 0.5884612285 1.0006353648 C3 -0.1193350000 2 C2_0 C -0.2141846836 0.5373447079 1.2966341325 C3 0.4659746000 2 H0_0 H -0.0915357443 0.6302664953 1.1641729888 H 0.3325750000 0 C0_0 C -0.4184854225 0.6990164314 1.1960746886 C2 0.5043514000 1 H1_0 H -0.2193998161 0.3549878391 0.7793542451 H 0.0677642000 0 H2_0 H -0.1885199159 0.5683954293 0.7472856905 H 0.0677642000 0 H3_0 H -0.3340690301 0.4990328035 0.7881861041 H 0.0677642000 0 H8_0 H -0.4359033854 0.6229412640 0.9827648347 H 0.1201610000 0 C3_0 C -0.1484766564 0.5686143216 1.3711461331 C3 -0.3694294000 2 C7_0 C -0.3204823233 0.4534521602 1.3406399642 C3 -0.1393062000 2 N2_0 N -0.4847965175 0.7681771828 1.2705173527 N -0.4826460000 1 N1_0 N -0.0399395779 0.6542417678 1.3367668903 N 0.6580224000 2 C4_0 C -0.1887048644 0.5153727729 1.4828931475 C3 -0.0094750000 2 C6_0 C -0.3589730026 0.4047138826 1.4512384607 C3 -0.1201610000 2 H7_0 H -0.3713992632 0.4237375196 1.2857602493 H 0.1201610000 0 O0_0 O -0.0004524961 0.7066632490 1.2370161148 O1 -0.3770620000 2 O1_0 O 0.0134104195 0.6785508761 1.4052361452 O1 -0.3770620000 2 C5_0 C -0.2933873707 0.4347700042 1.5234143542 C3 -0.1201610000 2 H4_0 H -0.1338854054 0.5376864880 1.5349855912 H 0.1201610000 0 H6_0 H -0.4413174938 0.3400430119 1.4828203629 H 0.1201610000 0 H5_0 H -0.3248917864 0.3923083961 1.6094739949 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1031 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.6357476674 _cell_length_b 10.5534675278 _cell_length_c 9.0116604607 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.4131172052 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4131149161 0.6327157025 0.3700935898 S2 -0.0456008000 3 C8_0 C -0.3233205858 0.7326296322 0.4375302399 C3 0.4517458000 2 C11_0 C -0.4924379349 0.7573315377 0.3250877588 C3 0.0995224000 2 N0_0 N -0.2390943396 0.6959782132 0.5043980886 N -0.5066723000 2 C9_0 C -0.3549096990 0.8592639580 0.4245609092 C3 -0.4854364000 2 C1_0 C -0.5893475690 0.7308604555 0.2553705790 C4 -0.1639421000 3 C10_0 C -0.4509489306 0.8708468837 0.3605529840 C3 -0.1193350000 2 C2_0 C -0.1969959435 0.5770611032 0.5185600044 C3 0.4659746000 2 H0_0 H -0.2011696395 0.7641013907 0.5596344911 H 0.3325750000 0 C0_0 C -0.3001639676 0.9613143725 0.4782147343 C2 0.5043514000 1 H1_0 H -0.5691018665 0.7178399815 0.1327365528 H 0.0677642000 0 H2_0 H -0.6457585976 0.8101873432 0.2784886133 H 0.0677642000 0 H3_0 H -0.6318155782 0.6454830168 0.3028239171 H 0.0677642000 0 H8_0 H -0.4879728132 0.9614812536 0.3434188733 H 0.1201610000 0 C3_0 C -0.1292790642 0.5534710285 0.6278064839 C3 -0.3694294000 2 C7_0 C -0.2180509458 0.4738491429 0.4285782372 C3 -0.1393062000 2 N2_0 N -0.2544779380 1.0451514532 0.5249471100 N -0.4826460000 1 N1_0 N -0.0946800341 0.6532593384 0.7173813172 N 0.6580224000 2 C4_0 C -0.0917586023 0.4308834398 0.6503320759 C3 -0.0094750000 2 C6_0 C -0.1792682995 0.3537157136 0.4509656302 C3 -0.1201610000 2 H7_0 H -0.2604480933 0.4896187408 0.3345354308 H 0.1201610000 0 O0_0 O -0.1126322722 0.7674548565 0.6855729737 O1 -0.3770620000 2 O1_0 O -0.0469121265 0.6253406539 0.8227010774 O1 -0.3770620000 2 C5_0 C -0.1175804643 0.3305930174 0.5639897798 C3 -0.1201610000 2 H4_0 H -0.0403635639 0.4176855073 0.7348275497 H 0.1201610000 0 H6_0 H -0.1960856026 0.2762704515 0.3784145512 H 0.1201610000 0 H5_0 H -0.0874112672 0.2360488418 0.5808467142 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1032 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9527985687 _cell_length_b 9.0530733005 _cell_length_c 19.0585392978 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.2200701289 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4219407580 0.1678373880 -0.8940161313 S2 -0.0456008000 3 C8_0 C -0.3546885013 0.2975539454 -0.9366144632 C3 0.4517458000 2 C11_0 C -0.3391069052 0.1531256848 -0.8241387203 C3 0.0995224000 2 N0_0 N -0.3770728890 0.3666123510 -0.9990959280 N -0.5066723000 2 C9_0 C -0.2697264105 0.3270596740 -0.8970793902 C3 -0.4854364000 2 C1_0 C -0.3581742398 0.0532566608 -0.7639590024 C4 -0.1639421000 3 C10_0 C -0.2622225202 0.2437554134 -0.8335372845 C3 -0.1193350000 2 C2_0 C -0.4543453375 0.3545881613 -1.0451841368 C3 0.4659746000 2 H0_0 H -0.3287583436 0.4447683131 -1.0159547522 H 0.3325750000 0 C0_0 C -0.2018018650 0.4311090542 -0.9185061212 C2 0.5043514000 1 H1_0 H -0.3895463264 0.1144189221 -0.7205144764 H 0.0677642000 0 H2_0 H -0.2906069682 0.0035253832 -0.7442681677 H 0.0677642000 0 H3_0 H -0.4071209555 -0.0370445564 -0.7794860298 H 0.0677642000 0 H8_0 H -0.2010970769 0.2516019755 -0.7965480820 H 0.1201610000 0 C3_0 C -0.4583536677 0.4395449648 -1.1089828170 C3 -0.3694294000 2 C7_0 C -0.5330382269 0.2610558335 -1.0333737296 C3 -0.1393062000 2 N2_0 N -0.1463646799 0.5184569312 -0.9372079916 N -0.4826460000 1 N1_0 N -0.3825247730 0.5370214001 -1.1281147063 N 0.6580224000 2 C4_0 C -0.5383918086 0.4305723304 -1.1560074315 C3 -0.0094750000 2 C6_0 C -0.6111307293 0.2539579483 -1.0801977531 C3 -0.1201610000 2 H7_0 H -0.5351022471 0.1921609188 -0.9867549291 H 0.1201610000 0 O0_0 O -0.3133725108 0.5599905327 -1.0845272625 O1 -0.3770620000 2 O1_0 O -0.3854868655 0.5965607881 -1.1873219287 O1 -0.3770620000 2 C5_0 C -0.6144192458 0.3390157935 -1.1419343278 C3 -0.1201610000 2 H4_0 H -0.5398860647 0.5001629134 -1.2025612188 H 0.1201610000 0 H6_0 H -0.6709981343 0.1821810056 -1.0683883748 H 0.1201610000 0 H5_0 H -0.6774114643 0.3347647155 -1.1774135013 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1033 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 39.2806610796 _cell_length_b 31.1778522918 _cell_length_c 3.9145183772 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4236497835 -0.0868587556 0.4535793042 S2 -0.0456008000 3 C8_0 C -0.4122307416 -0.0353615981 0.5692133107 C3 0.4517458000 2 C11_0 C -0.4644483690 -0.0813346688 0.6192816133 C3 0.0995224000 2 N0_0 N -0.3820899487 -0.0149007344 0.5003432664 N -0.5066723000 2 C9_0 C -0.4392406466 -0.0150447729 0.7401060562 C3 -0.4854364000 2 C1_0 C -0.4902036007 -0.1160594186 0.5829534403 C4 -0.1639421000 3 C10_0 C -0.4685505333 -0.0419082739 0.7663441189 C3 -0.1193350000 2 C2_0 C -0.3530241491 -0.0280983134 0.3393351054 C3 0.4659746000 2 H0_0 H -0.3804899564 0.0172292734 0.5688810387 H 0.3325750000 0 C0_0 C -0.4372466246 0.0270848007 0.8691626655 C2 0.5043514000 1 H1_0 H -0.5135218496 -0.1068518986 0.7189349819 H 0.0677642000 0 H2_0 H -0.4808582086 -0.1468037418 0.6819619977 H 0.0677642000 0 H3_0 H -0.4968180435 -0.1209490056 0.3133185508 H 0.0677642000 0 H8_0 H -0.4919260997 -0.0325738197 0.8942589814 H 0.1201610000 0 C3_0 C -0.3257289619 0.0017418059 0.2839524311 C3 -0.3694294000 2 C7_0 C -0.3478282246 -0.0705556442 0.2225111508 C3 -0.1393062000 2 N2_0 N -0.4356344703 0.0620132929 0.9787310064 N -0.4826460000 1 N1_0 N -0.3268814033 0.0451672399 0.4031033850 N 0.6580224000 2 C4_0 C -0.2958046427 -0.0110999738 0.1151944109 C3 -0.0094750000 2 C6_0 C -0.3181544356 -0.0825600702 0.0574635015 C3 -0.1201610000 2 H7_0 H -0.3671965050 -0.0948985869 0.2652448565 H 0.1201610000 0 O0_0 O -0.3531353840 0.0586208549 0.5572503474 O1 -0.3770620000 2 O1_0 O -0.3017412051 0.0689698336 0.3573501933 O1 -0.3770620000 2 C5_0 C -0.2918752807 -0.0526773689 0.0013888938 C3 -0.1201610000 2 H4_0 H -0.2760587219 0.0128903415 0.0771688438 H 0.1201610000 0 H6_0 H -0.3155291721 -0.1157052958 -0.0283922740 H 0.1201610000 0 H5_0 H -0.2685783080 -0.0620898825 -0.1292210218 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1034 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0780297025 _cell_length_b 8.1799564429 _cell_length_c 18.9839964957 _cell_angle_alpha 95.1889588899 _cell_angle_beta 85.1295129693 _cell_angle_gamma 108.8976074303 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0477292590 0.6673151525 0.5850654757 S2 -0.0456008000 3 C8_0 C 0.2633150764 0.6820733438 0.5617303285 C3 0.4517458000 2 C11_0 C 0.0414299201 0.5558181365 0.6596804444 C3 0.0995224000 2 N0_0 N 0.3643832042 0.7594781008 0.5047706471 N -0.5066723000 2 C9_0 C 0.3268143461 0.6011018447 0.6105104003 C3 -0.4854364000 2 C1_0 C -0.1205590662 0.4992383587 0.7069509323 C4 -0.1639421000 3 C10_0 C 0.1984822288 0.5297813038 0.6654935254 C3 -0.1193350000 2 C2_0 C 0.3254447784 0.8284870241 0.4475669188 C3 0.4659746000 2 H0_0 H 0.4920029020 0.7559714052 0.4995185615 H 0.3325750000 0 C0_0 C 0.4977877990 0.5904774365 0.6040363197 C2 0.5043514000 1 H1_0 H -0.1793575694 0.6025471190 0.7196190804 H 0.0677642000 0 H2_0 H -0.0889148702 0.4603838338 0.7566138406 H 0.0677642000 0 H3_0 H -0.2214692796 0.3888688915 0.6827492205 H 0.0677642000 0 H8_0 H 0.2223747890 0.4587134437 0.7071961484 H 0.1201610000 0 C3_0 C 0.4535344850 0.8781901984 0.3896091306 C3 -0.3694294000 2 C7_0 C 0.1621449115 0.8530148736 0.4412477495 C3 -0.1393062000 2 N2_0 N 0.6405967534 0.5826167146 0.5979920928 N -0.4826460000 1 N1_0 N 0.6225185676 0.8555334785 0.3876517617 N 0.6580224000 2 C4_0 C 0.4170497390 0.9498773669 0.3305533922 C3 -0.0094750000 2 C6_0 C 0.1290403435 0.9244520181 0.3826899326 C3 -0.1201610000 2 H7_0 H 0.0587887414 0.8162424981 0.4829207696 H 0.1201610000 0 O0_0 O 0.6738237689 0.8153459764 0.4429111781 O1 -0.3770620000 2 O1_0 O 0.7169005868 0.8771179230 0.3315475844 O1 -0.3770620000 2 C5_0 C 0.2569962643 0.9747740096 0.3270570650 C3 -0.1201610000 2 H4_0 H 0.5185018729 0.9823404316 0.2879604876 H 0.1201610000 0 H6_0 H 0.0002427712 0.9386909479 0.3799873982 H 0.1201610000 0 H5_0 H 0.2311007912 1.0322675421 0.2813979341 H 0.1201610000 0 H2_1 H 0.0300731021 0.9212584759 0.7468063482 H 0.0677642000 0 C1_1 C 0.0609946235 0.8898982708 0.7980186173 C4 -0.1639421000 3 C11_1 C 0.1003151228 1.0474904428 0.8475856879 C3 0.0995224000 2 H1_1 H -0.0497962244 0.7843285192 0.8189497446 H 0.0677642000 0 H3_1 H 0.1724319837 0.8401649320 0.7887493331 H 0.0677642000 0 S0_1 S 0.1966920702 1.0542449344 0.9267466570 S2 -0.0456008000 3 C10_1 C 0.0681158761 1.1993095988 0.8407028493 C3 -0.1193350000 2 C8_1 C 0.1991487448 1.2639830659 0.9504104094 C3 0.4517458000 2 C9_1 C 0.1228595511 1.3241470535 0.8986879093 C3 -0.4854364000 2 H8_1 H 0.0066306179 1.2221410485 0.7953748487 H 0.1201610000 0 N0_1 N 0.2688637206 1.3660375260 1.0088295734 N -0.5066723000 2 C0_1 C 0.1055225086 1.4906872298 0.9045117328 C2 0.5043514000 1 C2_1 C 0.3364993798 1.3323102544 1.0673836371 C3 0.4659746000 2 H0_1 H 0.2651547601 1.4920894538 1.0123990973 H 0.3325750000 0 N2_1 N 0.0927490635 1.6299933899 0.9102427927 N -0.4826460000 1 C3_1 C 0.3941506937 1.4659250582 1.1227888804 C3 -0.3694294000 2 C7_1 C 0.3529303638 1.1691334300 1.0776336482 C3 -0.1393062000 2 N1_1 N 0.3799212703 1.6359530848 1.1209135522 N 0.6580224000 2 C4_1 C 0.4683771579 1.4353141269 1.1826552271 C3 -0.0094750000 2 C6_1 C 0.4248197324 1.1412189434 1.1372460398 C3 -0.1201610000 2 H7_1 H 0.3079801985 1.0613980398 1.0384414942 H 0.1201610000 0 O0_1 O 0.3288425877 1.6775744672 1.0658752172 O1 -0.3770620000 2 O1_1 O 0.4189739990 1.7403707902 1.1737435821 O1 -0.3770620000 2 C5_1 C 0.4849810089 1.2751751307 1.1899369776 C3 -0.1201610000 2 H4_1 H 0.5120907440 1.5425482757 1.2222310590 H 0.1201610000 0 H6_1 H 0.4334015138 1.0126472322 1.1427411043 H 0.1201610000 0 H5_1 H 0.5444593518 1.2537971917 1.2361686249 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1035 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 38.7728786764 _cell_length_b 3.8683078517 _cell_length_c 16.3228525629 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.2979964943 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3881707912 0.9296492012 0.2932660250 S2 -0.0456008000 3 C8_0 C 0.3984600354 0.7634428129 0.3943518301 C3 0.4517458000 2 C11_0 C 0.4325289508 0.9750701863 0.2908091919 C3 0.0995224000 2 N0_0 N 0.3747109943 0.6964064423 0.4438348918 N -0.5066723000 2 C9_0 C 0.4352274215 0.7411784285 0.4238807637 C3 -0.4854364000 2 C1_0 C 0.4428310724 1.1122569013 0.2146132991 C4 -0.1639421000 3 C10_0 C 0.4542024750 0.8649177665 0.3645965368 C3 -0.1193350000 2 C2_0 C 0.3398294497 0.6013343900 0.4215321478 C3 0.4659746000 2 H0_0 H 0.3833838253 0.7304464886 0.5080637242 H 0.3325750000 0 C0_0 C 0.4513043654 0.5973593310 0.5027796665 C2 0.5043514000 1 H1_0 H 0.4418567544 0.9122292453 0.1662428729 H 0.0677642000 0 H2_0 H 0.4701163030 1.2091028062 0.2320058462 H 0.0677642000 0 H3_0 H 0.4257117548 1.3254065108 0.1858810341 H 0.0677642000 0 H8_0 H 0.4830000524 0.8639666641 0.3767172172 H 0.1201610000 0 C3_0 C 0.3186680865 0.5842379208 0.4829322368 C3 -0.3694294000 2 C7_0 C 0.3229039703 0.5105812906 0.3378745314 C3 -0.1393062000 2 N2_0 N 0.4644622757 0.4700492111 0.5674577398 N -0.4826460000 1 N1_0 N 0.3322980155 0.6686361686 0.5699580679 N 0.6580224000 2 C4_0 C 0.2827969059 0.4868937718 0.4593568905 C3 -0.0094750000 2 C6_0 C 0.2877910357 0.4094827773 0.3167589409 C3 -0.1201610000 2 H7_0 H 0.3380238781 0.5105007690 0.2893780263 H 0.1201610000 0 O0_0 O 0.3121739167 0.6603029149 0.6195972706 O1 -0.3770620000 2 O1_0 O 0.3646981512 0.7527245983 0.5946933959 O1 -0.3770620000 2 C5_0 C 0.2671609712 0.3994916045 0.3772662047 C3 -0.1201610000 2 H4_0 H 0.2680267066 0.4850417791 0.5084237348 H 0.1201610000 0 H6_0 H 0.2763324752 0.3348916180 0.2517975817 H 0.1201610000 0 H5_0 H 0.2393490159 0.3241605279 0.3602086816 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1036 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8276362430 _cell_length_b 7.1917151178 _cell_length_c 37.5764446745 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0579506212 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8009159405 0.7207875147 0.2370855478 S2 -0.0456008000 3 C8_0 C -0.6160552070 0.6620334549 0.2265433249 C3 0.4517458000 2 C11_0 C -0.8567716301 0.7218413016 0.1926482713 C3 0.0995224000 2 N0_0 N -0.4957644606 0.6526315997 0.2497238348 N -0.5066723000 2 C9_0 C -0.6004903752 0.6420749361 0.1896226758 C3 -0.4854364000 2 C1_0 C -1.0157156395 0.7663795123 0.1824164139 C4 -0.1639421000 3 C10_0 C -0.7380252654 0.6785113150 0.1708297354 C3 -0.1193350000 2 C2_0 C -0.4926341182 0.6292166898 0.2859173285 C3 0.4659746000 2 H0_0 H -0.3882887442 0.6739227795 0.2395136525 H 0.3325750000 0 C0_0 C -0.4624182702 0.5934563392 0.1732779062 C2 0.5043514000 1 H1_0 H -1.0211308742 0.7815894713 0.1534062792 H 0.0677642000 0 H2_0 H -1.0536248695 0.8971294266 0.1945917451 H 0.0677642000 0 H3_0 H -1.0954383111 0.6568438580 0.1903371659 H 0.0677642000 0 H8_0 H -0.7473933913 0.6779576151 0.1419615918 H 0.1201610000 0 C3_0 C -0.3541416673 0.6497073290 0.3054818174 C3 -0.3694294000 2 C7_0 C -0.6231185845 0.5818726480 0.3056111651 C3 -0.1393062000 2 N2_0 N -0.3475936086 0.5521133214 0.1598205062 N -0.4826460000 1 N1_0 N -0.2135488310 0.6994684254 0.2887647033 N 0.6580224000 2 C4_0 C -0.3505100657 0.6213858685 0.3424653027 C3 -0.0094750000 2 C6_0 C -0.6174130165 0.5585582413 0.3421094348 C3 -0.1201610000 2 H7_0 H -0.7297434091 0.5600659459 0.2917035029 H 0.1201610000 0 O0_0 O -0.2095267323 0.7182330422 0.2552343323 O1 -0.3770620000 2 O1_0 O -0.0985703334 0.7242308701 0.3073901165 O1 -0.3770620000 2 C5_0 C -0.4808510875 0.5780891661 0.3609939588 C3 -0.1201610000 2 H4_0 H -0.2418994428 0.6314579327 0.3559644570 H 0.1201610000 0 H6_0 H -0.7213966449 0.5226483346 0.3561147952 H 0.1201610000 0 H5_0 H -0.4766256168 0.5578998758 0.3896940432 H 0.1201610000 0 H5_1 H -1.0437107068 0.3892746680 0.1394344853 H 0.1201610000 0 C5_1 C -1.0329258143 0.3578579430 0.1112329364 C3 -0.1201610000 2 C4_1 C -1.1594575467 0.3103262748 0.0916023300 C3 -0.0094750000 2 C6_1 C -0.8919356958 0.3654904873 0.0940618932 C3 -0.1201610000 2 C3_1 C -1.1480316119 0.2690013928 0.0551795882 C3 -0.3694294000 2 H4_1 H -1.2709448086 0.3067375086 0.1038150569 H 0.1201610000 0 C7_1 C -0.8779164025 0.3272453854 0.0581381764 C3 -0.1393062000 2 H6_1 H -0.7904513294 0.4020099105 0.1090312554 H 0.1201610000 0 N1_1 N -1.2861742738 0.2194378089 0.0373109655 N 0.6580224000 2 C2_1 C -1.0046887860 0.2784793883 0.0372007544 C3 0.4659746000 2 H7_1 H -0.7658382675 0.3316908299 0.0462549734 H 0.1201610000 0 O0_1 O -1.4074510951 0.2164862612 0.0542075045 O1 -0.3770620000 2 O1_1 O -1.2819538300 0.1794616392 0.0044768401 O1 -0.3770620000 2 N0_1 N -0.9954492905 0.2415611308 0.0014803306 N -0.5066723000 2 C8_1 C -0.8776721468 0.2528352626 -0.0221754760 C3 0.4517458000 2 H0_1 H -1.1009629199 0.2065087377 -0.0087367213 H 0.3325750000 0 S0_1 S -0.6908764518 0.3067030085 -0.0129304888 S2 -0.0456008000 3 C9_1 C -0.8950541290 0.2189097069 -0.0587802398 C3 -0.4854364000 2 C11_1 C -0.6368702479 0.2907946601 -0.0573111323 C3 0.0995224000 2 C0_1 C -1.0338039007 0.1698342049 -0.0747510105 C2 0.5043514000 1 C10_1 C -0.7574216070 0.2425723491 -0.0781937631 C3 -0.1193350000 2 C1_1 C -0.4785956160 0.3339556220 -0.0681622931 C4 -0.1639421000 3 N2_1 N -1.1482382094 0.1282564656 -0.0884511508 N -0.4826460000 1 H8_1 H -0.7500623561 0.2320363363 -0.1070056027 H 0.1201610000 0 H1_1 H -0.4639048028 0.2978910045 -0.0962793901 H 0.0677642000 0 H2_1 H -0.4545203657 0.4831807244 -0.0649922511 H 0.0677642000 0 H3_1 H -0.3951652972 0.2554372828 -0.0526190774 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1037 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.1501602063 _cell_length_b 8.1106536139 _cell_length_c 20.4920949035 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5967210070 0.3157829596 1.1226513070 S2 -0.0456008000 3 C8_0 C 0.6113087031 0.1099004265 1.1440920423 C3 0.4517458000 2 C11_0 C 0.5033231433 0.2710532369 1.0460630295 C3 0.0995224000 2 N0_0 N 0.6781209934 0.0458287337 1.2013857326 N -0.5066723000 2 C9_0 C 0.5464002817 0.0103122951 1.0927779228 C3 -0.4854364000 2 C1_0 C 0.4600805237 0.4045413720 0.9984789311 C4 -0.1639421000 3 C10_0 C 0.4841525273 0.1046023937 1.0380531484 C3 -0.1193350000 2 C2_0 C 0.7536686179 0.1183935420 1.2555652777 C3 0.4659746000 2 H0_0 H 0.6805480390 -0.0817300867 1.2053065966 H 0.3325750000 0 C0_0 C 0.5591013132 -0.1628720456 1.0940062896 C2 0.5043514000 1 H1_0 H 0.5853533598 0.4769653425 0.9867237673 H 0.0677642000 0 H2_0 H 0.3550538044 0.4908434966 1.0174629982 H 0.0677642000 0 H3_0 H 0.4080124042 0.3489623452 0.9532442006 H 0.0677642000 0 H8_0 H 0.4286043939 0.0489508293 0.9938423171 H 0.1201610000 0 C3_0 C 0.8319457376 0.0180353147 1.3063988036 C3 -0.3694294000 2 C7_0 C 0.7617657336 0.2909746107 1.2649169111 C3 -0.1393062000 2 N2_0 N 0.5770911504 -0.3064008432 1.0952910267 N -0.4826460000 1 N1_0 N 0.8286618946 -0.1584260155 1.3047963976 N 0.6580224000 2 C4_0 C 0.9179334746 0.0904236272 1.3609897976 C3 -0.0094750000 2 C6_0 C 0.8453391178 0.3595962569 1.3194782001 C3 -0.1201610000 2 H7_0 H 0.7015236300 0.3737113752 1.2288562204 H 0.1201610000 0 O0_0 O 0.7497750646 -0.2319516810 1.2576350639 O1 -0.3770620000 2 O1_0 O 0.9028733576 -0.2375387588 1.3501781545 O1 -0.3770620000 2 C5_0 C 0.9260026318 0.2592885815 1.3677993940 C3 -0.1201610000 2 H4_0 H 0.9780806200 0.0078017895 1.3969975727 H 0.1201610000 0 H6_0 H 0.8486092877 0.4934498397 1.3243493677 H 0.1201610000 0 H5_0 H 0.9942153155 0.3135676355 1.4101322375 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1038 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1545049623 _cell_length_b 13.3181578378 _cell_length_c 23.9018242882 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.0252023201 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4296042930 0.6154853860 -0.8946016358 S2 -0.0456008000 3 C8_0 C 0.4675783188 0.7434083248 -0.8970354479 C3 0.4517458000 2 C11_0 C 0.3971479120 0.6070884923 -0.8186390279 C3 0.0995224000 2 N0_0 N 0.5161353070 0.8032308190 -0.9473018505 N -0.5066723000 2 C9_0 C 0.4530938667 0.7779620803 -0.8398586687 C3 -0.4854364000 2 C1_0 C 0.3492468144 0.5084276004 -0.7872344890 C4 -0.1639421000 3 C10_0 C 0.4146785218 0.6991192074 -0.7961255038 C3 -0.1193350000 2 C2_0 C 0.5206228261 0.7840715197 -1.0042933520 C3 0.4659746000 2 H0_0 H 0.5664077692 0.8734668845 -0.9444323872 H 0.3325750000 0 C0_0 C 0.4658921025 0.8802549023 -0.8271698410 C2 0.5043514000 1 H1_0 H 0.4552777739 0.4528826200 -0.8063440817 H 0.0677642000 0 H2_0 H 0.2282605076 0.4774397629 -0.7906915915 H 0.0677642000 0 H3_0 H 0.3288059266 0.5170882114 -0.7394947285 H 0.0677642000 0 H8_0 H 0.3965135556 0.7118834924 -0.7491994329 H 0.1201610000 0 C3_0 C 0.6025603302 0.8533404892 -1.0526256769 C3 -0.3694294000 2 C7_0 C 0.4450662091 0.6970831375 -1.0183963159 C3 -0.1393062000 2 N2_0 N 0.4726400771 0.9657314363 -0.8166055447 N -0.4826460000 1 N1_0 N 0.6862428946 0.9441929442 -1.0451297456 N 0.6580224000 2 C4_0 C 0.6062258153 0.8340941396 -1.1108606054 C3 -0.0094750000 2 C6_0 C 0.4510366964 0.6791327362 -1.0761577259 C3 -0.1201610000 2 H7_0 H 0.3741970335 0.6430466829 -0.9836649534 H 0.1201610000 0 O0_0 O 0.6780105814 0.9686016451 -0.9927969969 O1 -0.3770620000 2 O1_0 O 0.7658673395 0.9976464853 -1.0898770444 O1 -0.3770620000 2 C5_0 C 0.5327703426 0.7474723815 -1.1230731899 C3 -0.1201610000 2 H4_0 H 0.6647136884 0.8906176293 -1.1453471137 H 0.1201610000 0 H6_0 H 0.3861935242 0.6120579069 -1.0840344224 H 0.1201610000 0 H5_0 H 0.5360752494 0.7337657656 -1.1684171972 H 0.1201610000 0 N2_1 N 0.2026841438 0.4982883327 -0.9750617252 N -0.4826460000 1 C0_1 C 0.1404496859 0.4191681533 -0.9754183672 C2 0.5043514000 1 C9_1 C 0.0661064374 0.3242938319 -0.9765820174 C3 -0.4854364000 2 C8_1 C 0.0493944437 0.2844295954 -1.0285214324 C3 0.4517458000 2 C10_1 C -0.0028540561 0.2590950996 -0.9256791735 C3 -0.1193350000 2 S0_1 S -0.0495675067 0.1676239505 -1.0129745402 S2 -0.0456008000 3 N0_1 N 0.1012302646 0.3354389228 -1.0821621972 N -0.5066723000 2 C11_1 C -0.0690246199 0.1711099225 -0.9379628183 C3 0.0995224000 2 H8_1 H -0.0044788375 0.2792015332 -0.8813647575 H 0.1201610000 0 C2_1 C 0.0803933495 0.3142677195 -1.1351831111 C3 0.4659746000 2 H0_1 H 0.1476948390 0.4075335675 -1.0819008202 H 0.3325750000 0 C1_1 C -0.1516874273 0.0859883503 -0.8965936573 C4 -0.1639421000 3 C3_1 C 0.1018479302 0.3917078483 -1.1790696044 C3 -0.3694294000 2 C7_1 C 0.0330582732 0.2180867147 -1.1491533373 C3 -0.1393062000 2 H1_1 H -0.0963444075 0.0133530353 -0.9165300218 H 0.0677642000 0 H2_1 H -0.2952367948 0.0822188227 -0.8848076355 H 0.0677642000 0 H3_1 H -0.1270604709 0.0950592071 -0.8547585425 H 0.0677642000 0 N1_1 N 0.1387099592 0.4939867703 -1.1688546194 N 0.6580224000 2 C4_1 C 0.0811738528 0.3711655791 -1.2336488860 C3 -0.0094750000 2 C6_1 C 0.0122189734 0.1994831175 -1.2030973320 C3 -0.1201610000 2 H7_1 H 0.0134156610 0.1563480308 -1.1175476714 H 0.1201610000 0 O0_1 O 0.1068913227 0.5622173727 -1.1990829108 O1 -0.3770620000 2 O1_1 O 0.2022574951 0.5124011738 -1.1290965776 O1 -0.3770620000 2 C5_1 C 0.0383022735 0.2756309021 -1.2461870907 C3 -0.1201610000 2 H4_1 H 0.1015107613 0.4327321490 -1.2654699668 H 0.1201610000 0 H6_1 H -0.0251999100 0.1244047583 -1.2120179502 H 0.1201610000 0 H5_1 H 0.0243349856 0.2593637920 -1.2887863424 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1039 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 42.9116356711 _cell_length_b 14.1657988639 _cell_length_c 7.9546988326 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0803179885 -0.3323471678 -0.4006703804 S2 -0.0456008000 3 C8_0 C -0.0905979713 -0.2337274957 -0.2854271005 C3 0.4517458000 2 C11_0 C -0.0406523826 -0.3099177986 -0.3788505220 C3 0.0995224000 2 N0_0 N -0.1201456250 -0.2026449973 -0.2493502461 N -0.5066723000 2 C9_0 C -0.0638118365 -0.1853434273 -0.2320566965 C3 -0.4854364000 2 C1_0 C -0.0169630814 -0.3734810316 -0.4558185481 C4 -0.1639421000 3 C10_0 C -0.0357164500 -0.2297960596 -0.2866079899 C3 -0.1193350000 2 C2_0 C -0.1488973901 -0.2388856015 -0.2868179217 C3 0.4659746000 2 H0_0 H -0.1219760091 -0.1405579391 -0.1809888157 H 0.3325750000 0 C0_0 C -0.0654268215 -0.0999926926 -0.1420330951 C2 0.5043514000 1 H1_0 H -0.0210127868 -0.3825465037 -0.5912170677 H 0.0677642000 0 H2_0 H -0.0177324107 -0.4443273917 -0.3999442721 H 0.0677642000 0 H3_0 H 0.0063403938 -0.3434510425 -0.4365581935 H 0.0677642000 0 H8_0 H -0.0125783247 -0.2023314843 -0.2597959232 H 0.1201610000 0 C3_0 C -0.1766176461 -0.1910106570 -0.2324214006 C3 -0.3694294000 2 C7_0 C -0.1531761822 -0.3232981662 -0.3788000649 C3 -0.1393062000 2 N2_0 N -0.0676002466 -0.0282107755 -0.0698267494 N -0.4826460000 1 N1_0 N -0.1759934106 -0.1039344327 -0.1414480587 N 0.6580224000 2 C4_0 C -0.2062353012 -0.2282726759 -0.2682835122 C3 -0.0094750000 2 C6_0 C -0.1825189087 -0.3581360529 -0.4142944974 C3 -0.1201610000 2 H7_0 H -0.1331729076 -0.3627114632 -0.4245383636 H 0.1201610000 0 O0_0 O -0.1500436428 -0.0657334456 -0.1072919805 O1 -0.3770620000 2 O1_0 O -0.2011138784 -0.0664156381 -0.0978930441 O1 -0.3770620000 2 C5_0 C -0.2093752252 -0.3108994459 -0.3583582731 C3 -0.1201610000 2 H4_0 H -0.2262598269 -0.1892223210 -0.2217410430 H 0.1201610000 0 H6_0 H -0.1845647386 -0.4237071825 -0.4850459505 H 0.1201610000 0 H5_0 H -0.2323441930 -0.3396650171 -0.3855829916 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1040 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 21.2378630140 _cell_length_b 3.8982609556 _cell_length_c 14.4539974318 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3607733828 0.9523821549 0.7375275520 S2 -0.0456008000 3 C8_0 C 0.3426270478 0.8543610986 0.8507390235 C3 0.4517458000 2 C11_0 C 0.4370186145 0.7956628851 0.7472818745 C3 0.0995224000 2 N0_0 N 0.2863680995 0.9129631561 0.8945233736 N -0.5066723000 2 C9_0 C 0.3943407410 0.6985001800 0.8944068675 C3 -0.4854364000 2 C1_0 C 0.4802554497 0.8074537637 0.6660288445 C4 -0.1639421000 3 C10_0 C 0.4475727792 0.6697672468 0.8343649127 C3 -0.1193350000 2 C2_0 C 0.2310590797 1.0549931737 0.8637546624 C3 0.4659746000 2 H0_0 H 0.2825115121 0.8291232362 0.9623914668 H 0.3325750000 0 C0_0 C 0.3913411962 0.5705323663 0.9854814617 C2 0.5043514000 1 H1_0 H 0.4928491109 1.0715115437 0.6468142500 H 0.0677642000 0 H2_0 H 0.4584322773 0.6887769032 0.6050284661 H 0.0677642000 0 H3_0 H 0.5239958419 0.6684886413 0.6808756564 H 0.0677642000 0 H8_0 H 0.4918673250 0.5538408497 0.8555268250 H 0.1201610000 0 C3_0 C 0.1761631880 1.0481041434 0.9216012032 C3 -0.3694294000 2 C7_0 C 0.2241156951 1.2083974106 0.7756078572 C3 -0.1393062000 2 N2_0 N 0.3868585264 0.4577234103 1.0603539703 N -0.4826460000 1 N1_0 N 0.1750289378 0.8803502187 1.0095566276 N 0.6580224000 2 C4_0 C 0.1191458195 1.1935804387 0.8914956299 C3 -0.0094750000 2 C6_0 C 0.1675669830 1.3496107064 0.7472538914 C3 -0.1201610000 2 H7_0 H 0.2636513461 1.2201508152 0.7279396443 H 0.1201610000 0 O0_0 O 0.2261482046 0.7768522265 1.0453824026 O1 -0.3770620000 2 O1_0 O 0.1233561104 0.8333416565 1.0487832412 O1 -0.3770620000 2 C5_0 C 0.1145438247 1.3444004426 0.8054654766 C3 -0.1201610000 2 H4_0 H 0.0794202329 1.1848994136 0.9388952303 H 0.1201610000 0 H6_0 H 0.1643371104 1.4674505119 0.6790810374 H 0.1201610000 0 H5_0 H 0.0704165493 1.4589313598 0.7831187068 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1041 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 3_1 2 1' _symmetry_Int_Tables_number 152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 y,x,-z 5 x-y,-y,-z+2/3 6 -x,-x+y,-z+1/3 _cell_length_a 8.3436690838 _cell_length_b 8.3436690838 _cell_length_c 29.6922393021 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2244413419 0.0134021409 0.0826994236 S2 -0.0456008000 3 C8_0 C -0.3816757741 -0.1696291077 0.0500904600 C3 0.4517458000 2 C11_0 C -0.3189833027 -0.1035867580 0.1328008724 C3 0.0995224000 2 N0_0 N -0.4032747836 -0.1710054710 0.0042498502 N -0.5066723000 2 C9_0 C -0.5015030278 -0.3178924190 0.0778066718 C3 -0.4854364000 2 C1_0 C -0.2430535563 -0.0123549697 0.1770905240 C4 -0.1639421000 3 C10_0 C -0.4642501240 -0.2773120220 0.1246343991 C3 -0.1193350000 2 C2_0 C -0.3046420066 -0.0379434872 -0.0275872651 C3 0.4659746000 2 H0_0 H -0.5209276393 -0.2816152957 -0.0093072904 H 0.3325750000 0 C0_0 C -0.6535939227 -0.4795045825 0.0603868421 C2 0.5043514000 1 H1_0 H -0.1908584218 0.1372158089 0.1756765754 H 0.0677642000 0 H2_0 H -0.1291170518 -0.0323315283 0.1886904285 H 0.0677642000 0 H3_0 H -0.3516916054 -0.0731102566 0.2028564973 H 0.0677642000 0 H8_0 H -0.5478254432 -0.3712707143 0.1513158886 H 0.1201610000 0 C3_0 C -0.3749361754 -0.0533708845 -0.0724638550 C3 -0.3694294000 2 C7_0 C -0.1314870334 0.1192468711 -0.0180891905 C3 -0.1393062000 2 N2_0 N -0.7817647689 -0.6109863093 0.0454262415 N -0.4826460000 1 N1_0 N -0.5436109054 -0.2101674815 -0.0873364507 N 0.6580224000 2 C4_0 C -0.2793935459 0.0894660059 -0.1039439793 C3 -0.0094750000 2 C6_0 C -0.0379277152 0.2559906311 -0.0498738396 C3 -0.1201610000 2 H7_0 H -0.0639569890 0.1348004800 0.0142386639 H 0.1201610000 0 O0_0 O -0.6318759203 -0.3452863060 -0.0606734641 O1 -0.3770620000 2 O1_0 O -0.6011162727 -0.2126889982 -0.1263513682 O1 -0.3770620000 2 C5_0 C -0.1132086959 0.2437277780 -0.0928409933 C3 -0.1201610000 2 H4_0 H -0.3410546586 0.0766776003 -0.1369445302 H 0.1201610000 0 H6_0 H 0.0962696637 0.3734318664 -0.0411001968 H 0.1201610000 0 H5_0 H -0.0416756851 0.3545070240 -0.1172530285 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1042 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.6157235159 _cell_length_b 7.2937319645 _cell_length_c 12.1331410912 _cell_angle_alpha 82.6542626868 _cell_angle_beta 114.0242871576 _cell_angle_gamma 117.6109805374 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5653308663 0.3135541397 0.3412767647 S2 -0.0456008000 3 C8_0 C 0.7709743392 0.5317835045 0.4192806297 C3 0.4517458000 2 C11_0 C 0.5918425653 0.3759602874 0.2048931967 C3 0.0995224000 2 N0_0 N 0.8473344728 0.5905231326 0.5397893006 N -0.5066723000 2 C9_0 C 0.8582808728 0.6479582970 0.3408180276 C3 -0.4854364000 2 C1_0 C 0.4490478721 0.2341673093 0.0939876444 C4 -0.1639421000 3 C10_0 C 0.7534256934 0.5573402180 0.2192223823 C3 -0.1193350000 2 C2_0 C 0.7847790400 0.5092209275 0.6304290777 C3 0.4659746000 2 H0_0 H 0.9769525594 0.7234119789 0.5718312054 H 0.3325750000 0 C0_0 C 1.0331432876 0.8298447766 0.3819881210 C2 0.5043514000 1 H1_0 H 0.4617611089 0.0903554216 0.0972777619 H 0.0677642000 0 H2_0 H 0.4706388844 0.3096610639 0.0137069852 H 0.0677642000 0 H3_0 H 0.3017100071 0.1896525650 0.0809484471 H 0.0677642000 0 H8_0 H 0.7985127987 0.6267373491 0.1458740222 H 0.1201610000 0 C3_0 C 0.8991594142 0.6059866596 0.7512588121 C3 -0.3694294000 2 C7_0 C 0.6099250508 0.3308848347 0.6122475118 C3 -0.1393062000 2 N2_0 N 1.1805061507 0.9783189247 0.4196700211 N -0.4826460000 1 N1_0 N 1.0799185701 0.7864850463 0.7829202774 N 0.6580224000 2 C4_0 C 0.8382964303 0.5236345775 0.8459962582 C3 -0.0094750000 2 C6_0 C 0.5534708167 0.2520857562 0.7068709522 C3 -0.1201610000 2 H7_0 H 0.5140712487 0.2511482290 0.5228578678 H 0.1201610000 0 O0_0 O 1.1460379598 0.8627554493 0.7023613055 O1 -0.3770620000 2 O1_0 O 1.1710013459 0.8648332142 0.8894020894 O1 -0.3770620000 2 C5_0 C 0.6678768091 0.3470570097 0.8249854084 C3 -0.1201610000 2 H4_0 H 0.9308377916 0.6038656573 0.9355032438 H 0.1201610000 0 H6_0 H 0.4168704561 0.1152362343 0.6886928174 H 0.1201610000 0 H5_0 H 0.6230308753 0.2825556453 0.8990704265 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1043 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4315509453 _cell_length_b 8.3332389237 _cell_length_c 18.9585650099 _cell_angle_alpha 97.2770564739 _cell_angle_beta 82.1042635410 _cell_angle_gamma 114.5442654669 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3151732710 0.0972694622 0.7812035594 S2 -0.0456008000 3 C8_0 C 0.4737840485 0.3090800462 0.7955045167 C3 0.4517458000 2 C11_0 C 0.2063680320 0.1032468993 0.8656900258 C3 0.0995224000 2 N0_0 N 0.6191588126 0.3954735365 0.7503726551 N -0.5066723000 2 C9_0 C 0.4402835043 0.3814579121 0.8639064366 C3 -0.4854364000 2 C1_0 C 0.0475761142 -0.0528201888 0.8890888990 C4 -0.1639421000 3 C10_0 C 0.2887322131 0.2622285977 0.9029836096 C3 -0.1193350000 2 C2_0 C 0.6762494626 0.3472234629 0.6831953658 C3 0.4659746000 2 H0_0 H 0.7108720055 0.5141235245 0.7706292648 H 0.3325750000 0 C0_0 C 0.5471840299 0.5511767626 0.8922495752 C2 0.5043514000 1 H1_0 H 0.0805552444 -0.1635598204 0.8969028490 H 0.0677642000 0 H2_0 H -0.0493417537 -0.1026802103 0.8498452607 H 0.0677642000 0 H3_0 H -0.0153338286 -0.0167072141 0.9393631982 H 0.0677642000 0 H8_0 H 0.2461970764 0.2933304229 0.9578588754 H 0.1201610000 0 C3_0 C 0.8461197222 0.4537204281 0.6505774502 C3 -0.3694294000 2 C7_0 C 0.5738122028 0.1936503216 0.6424150982 C3 -0.1393062000 2 N2_0 N 0.6343119958 0.6912825742 0.9174420570 N -0.4826460000 1 N1_0 N 0.9619297000 0.6165339069 0.6845152968 N 0.6580224000 2 C4_0 C 0.9068869163 0.4022503158 0.5824350777 C3 -0.0094750000 2 C6_0 C 0.6366487891 0.1458427931 0.5755172491 C3 -0.1201610000 2 H7_0 H 0.4409931987 0.1118717530 0.6626662117 H 0.1201610000 0 O0_0 O 0.9176147345 0.6644118061 0.7476515525 O1 -0.3770620000 2 O1_0 O 1.1029867989 0.7084224745 0.6516271339 O1 -0.3770620000 2 C5_0 C 0.8042301446 0.2492359262 0.5447434151 C3 -0.1201610000 2 H4_0 H 1.0377257566 0.4864671690 0.5609259935 H 0.1201610000 0 H6_0 H 0.5538714549 0.0240651752 0.5470669084 H 0.1201610000 0 H5_0 H 0.8522991241 0.2089618654 0.4922166507 H 0.1201610000 0 H0_1 H 0.0114479375 0.2191673937 0.7311837938 H 0.3325750000 0 N0_1 N -0.1080035586 0.1282039684 0.7516693794 N -0.5066723000 2 C2_1 C -0.1569642736 0.1861509179 0.8186343971 C3 0.4659746000 2 C8_1 C -0.1952791184 -0.0159300769 0.7067404077 C3 0.4517458000 2 C3_1 C -0.0497458405 0.3558758745 0.8508189244 C3 -0.3694294000 2 C7_1 C -0.3121721917 0.0846687511 0.8595132677 C3 -0.1393062000 2 S0_1 S -0.4073712690 -0.1724377507 0.7217524887 S2 -0.0456008000 3 C9_1 C -0.1238389418 -0.0493542301 0.6380504467 C3 -0.4854364000 2 N1_1 N 0.1131221982 0.4722759859 0.8163236645 N 0.6580224000 2 C4_1 C -0.1005991623 0.4162869556 0.9190754934 C3 -0.0094750000 2 C6_1 C -0.3599897446 0.1477019988 0.9263556829 C3 -0.1201610000 2 H7_1 H -0.3952999019 -0.0478913686 0.8394617592 H 0.1201610000 0 C11_1 C -0.4034469131 -0.2786974481 0.6368653355 C3 0.0995224000 2 C0_1 C 0.0460299293 0.0558609186 0.6091207000 C2 0.5043514000 1 C10_1 C -0.2444857810 -0.1979368791 0.5990923505 C3 -0.1193350000 2 O0_1 O 0.1622633235 0.4272030723 0.7535502596 O1 -0.3770620000 2 O1_1 O 0.2034266823 0.6145480967 0.8484298314 O1 -0.3770620000 2 C5_1 C -0.2544494982 0.3141695809 0.9570722163 C3 -0.1201610000 2 H4_1 H -0.0149082339 0.5464314966 0.9405065748 H 0.1201610000 0 H6_1 H -0.4829931935 0.0661284758 0.9549682258 H 0.1201610000 0 C1_1 C -0.5609002147 -0.4336102875 0.6135908660 C4 -0.1639421000 3 N2_1 N 0.1863176677 0.1416843932 0.5835139153 N -0.4826460000 1 H8_1 H -0.2144129654 -0.2388952595 0.5438654324 H 0.1201610000 0 H5_1 H -0.2938397229 0.3616855235 1.0098165909 H 0.1201610000 0 H1_1 H -0.5346607772 -0.4769674072 0.5578433309 H 0.0677642000 0 H2_1 H -0.6756201563 -0.4009442500 0.6179157367 H 0.0677642000 0 H3_1 H -0.5973212697 -0.5466343477 0.6455938666 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1044 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 17.4596620658 _cell_length_b 19.5815561234 _cell_length_c 7.0052813639 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5758903376 0.0945776836 0.7746923859 S2 -0.0456008000 3 C8_0 C -0.6557291476 0.1430439951 0.7208165476 C3 0.4517458000 2 C11_0 C -0.5134463969 0.1625884432 0.7381035876 C3 0.0995224000 2 N0_0 N -0.7311704954 0.1236320775 0.7265815866 N -0.5066723000 2 C9_0 C -0.6334652577 0.2097375869 0.6732188036 C3 -0.4854364000 2 C1_0 C -0.4294567513 0.1523482569 0.7628827270 C4 -0.1639421000 3 C10_0 C -0.5526300313 0.2201011534 0.6853493487 C3 -0.1193350000 2 C2_0 C -0.7654398403 0.0616572617 0.7557295700 C3 0.4659746000 2 H0_0 H -0.7715222098 0.1618779267 0.7056668747 H 0.3325750000 0 C0_0 C -0.6886416386 0.2576467057 0.6128550430 C2 0.5043514000 1 H1_0 H -0.4069740653 0.1144571851 0.6613705281 H 0.0677642000 0 H2_0 H -0.4153415853 0.1345726951 0.9077368792 H 0.0677642000 0 H3_0 H -0.3992686446 0.2005764770 0.7371859358 H 0.0677642000 0 H8_0 H -0.5244370921 0.2685987139 0.6564037452 H 0.1201610000 0 C3_0 C -0.8474208190 0.0565692490 0.7635032053 C3 -0.3694294000 2 C7_0 C -0.7237334267 0.0003880061 0.7792802284 C3 -0.1393062000 2 N2_0 N -0.7376295085 0.2938875433 0.5600216122 N -0.4826460000 1 N1_0 N -0.8968005521 0.1146689589 0.7430737534 N 0.6580224000 2 C4_0 C -0.8829706544 -0.0071779804 0.7900452897 C3 -0.0094750000 2 C6_0 C -0.7599760005 -0.0616535619 0.8053646790 C3 -0.1201610000 2 H7_0 H -0.6615599488 0.0014228961 0.7724918084 H 0.1201610000 0 O0_0 O -0.8677766261 0.1723015393 0.7029254082 O1 -0.3770620000 2 O1_0 O -0.9674114895 0.1075566511 0.7622078969 O1 -0.3770620000 2 C5_0 C -0.8402086813 -0.0659501551 0.8099982051 C3 -0.1201610000 2 H4_0 H -0.9450229182 -0.0093114121 0.7929681621 H 0.1201610000 0 H6_0 H -0.7264050310 -0.1080769048 0.8215156625 H 0.1201610000 0 H5_0 H -0.8682969686 -0.1150976879 0.8287729946 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1045 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8286056339 _cell_length_b 8.3303197362 _cell_length_c 19.3171898932 _cell_angle_alpha 94.9952172199 _cell_angle_beta 87.7059794673 _cell_angle_gamma 74.1715271211 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9052053957 0.4756017289 0.8849136068 S2 -0.0456008000 3 C8_0 C 0.8627564165 0.3235117358 0.9329158264 C3 0.4517458000 2 C11_0 C 1.0226207562 0.3296093000 0.8179388290 C3 0.0995224000 2 N0_0 N 0.7692743814 0.3478671228 0.9960794484 N -0.5066723000 2 C9_0 C 0.9367664236 0.1640954598 0.8967835941 C3 -0.4854364000 2 C1_0 C 1.0985586326 0.3862179137 0.7554869594 C4 -0.1639421000 3 C10_0 C 1.0293836523 0.1700803147 0.8323251521 C3 -0.1193350000 2 C2_0 C 0.6901476930 0.4900069352 1.0395083856 C3 0.4659746000 2 H0_0 H 0.7569386437 0.2414531330 1.0175587496 H 0.3325750000 0 C0_0 C 0.9094316630 0.0166968792 0.9197316052 C2 0.5043514000 1 H1_0 H 0.9973812964 0.4283408977 0.7180317706 H 0.0677642000 0 H2_0 H 1.2055510076 0.2829870536 0.7287468429 H 0.0677642000 0 H3_0 H 1.1547350889 0.4911322500 0.7694600436 H 0.0677642000 0 H8_0 H 1.1000936561 0.0583077308 0.7985506603 H 0.1201610000 0 C3_0 C 0.6023150493 0.4788573368 1.1049312818 C3 -0.3694294000 2 C7_0 C 0.6907772871 0.6523299379 1.0236489482 C3 -0.1393062000 2 N2_0 N 0.8806157706 -0.1045478044 0.9378087667 N -0.4826460000 1 N1_0 N 0.5962549235 0.3220275048 1.1288888609 N 0.6580224000 2 C4_0 C 0.5199455245 0.6245084752 1.1497505503 C3 -0.0094750000 2 C6_0 C 0.6098953233 0.7934838854 1.0687616236 C3 -0.1201610000 2 H7_0 H 0.7584862833 0.6709851885 0.9760428948 H 0.1201610000 0 O0_0 O 0.5279515812 0.3206487208 1.1881887899 O1 -0.3770620000 2 O1_0 O 0.6616416986 0.1874750203 1.0893740172 O1 -0.3770620000 2 C5_0 C 0.5234075440 0.7806836096 1.1323123636 C3 -0.1201610000 2 H4_0 H 0.4536373121 0.6093376614 1.1982619965 H 0.1201610000 0 H6_0 H 0.6158928807 0.9157952962 1.0547888616 H 0.1201610000 0 H5_0 H 0.4614005478 0.8926096754 1.1675217735 H 0.1201610000 0 H2_1 H 0.9083525192 0.7948180057 0.7783586687 H 0.0677642000 0 C1_1 C 0.8328905551 0.8226893881 0.7318938605 C4 -0.1639421000 3 C11_1 C 0.9403115351 0.8689267038 0.6751748604 C3 0.0995224000 2 H1_1 H 0.7139457247 0.9269906162 0.7473723189 H 0.0677642000 0 H3_1 H 0.7872549936 0.7128970488 0.7153619812 H 0.0677642000 0 S0_1 S 1.0611235074 0.7177984304 0.6104706557 S2 -0.0456008000 3 C10_1 C 0.9620521224 1.0230702517 0.6652851444 C3 -0.1193350000 2 C8_1 C 1.1424714970 0.8602966461 0.5693828073 C3 0.4517458000 2 C9_1 C 1.0769176467 1.0207542697 0.6057398933 C3 -0.4854364000 2 H8_1 H 0.8968632545 1.1365474735 0.6990722283 H 0.1201610000 0 N0_1 N 1.2533000031 0.8308588288 0.5101825359 N -0.5066723000 2 C0_1 C 1.1199675491 1.1620726428 0.5834258272 C2 0.5043514000 1 C2_1 C 1.3154454819 0.6927290252 0.4627309891 C3 0.4659746000 2 H0_1 H 1.2961221630 0.9311329598 0.4955770049 H 0.3325750000 0 N2_1 N 1.1571921646 1.2780882209 0.5637811838 N -0.4826460000 1 C3_1 C 1.4138469485 0.7037493252 0.3998579111 C3 -0.3694294000 2 C7_1 C 1.2866338190 0.5358022711 0.4719631887 C3 -0.1393062000 2 N1_1 N 1.4473932496 0.8568452478 0.3827155254 N 0.6580224000 2 C4_1 C 1.4808015866 0.5621715604 0.3512716945 C3 -0.0094750000 2 C6_1 C 1.3544189345 0.3979376868 0.4235616239 C3 -0.1201610000 2 H7_1 H 1.2129182027 0.5176461809 0.5181300694 H 0.1201610000 0 O0_1 O 1.4115553583 0.9820746326 0.4283337770 O1 -0.3770620000 2 O1_1 O 1.5103922979 0.8647031483 0.3231467180 O1 -0.3770620000 2 C5_1 C 1.4531214326 0.4096155359 0.3627692795 C3 -0.1201610000 2 H4_1 H 1.5570140014 0.5762488312 0.3050927435 H 0.1201610000 0 H6_1 H 1.3325080504 0.2782801888 0.4337387424 H 0.1201610000 0 H5_1 H 1.5085362097 0.3001522839 0.3253808622 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1046 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2206338793 _cell_length_b 7.2415055641 _cell_length_c 21.1527669661 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.6038455175 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6758500319 0.0994060271 0.4226791934 S2 -0.0456008000 3 C8_0 C -0.4650823692 0.1714151380 0.4032855872 C3 0.4517458000 2 C11_0 C -0.7261816251 0.1694743071 0.5053102320 C3 0.0995224000 2 N0_0 N -0.3374541061 0.1458687576 0.3438801380 N -0.5066723000 2 C9_0 C -0.4359840872 0.2458807161 0.4599522333 C3 -0.4854364000 2 C1_0 C -0.9032779846 0.1493306618 0.5523335439 C4 -0.1639421000 3 C10_0 C -0.5857063617 0.2435672479 0.5172237291 C3 -0.1193350000 2 C2_0 C -0.3449101901 0.1164376393 0.2807989778 C3 0.4659746000 2 H0_0 H -0.2120736955 0.1517617102 0.3444739757 H 0.3325750000 0 C0_0 C -0.2735511212 0.3072688525 0.4601312812 C2 0.5043514000 1 H1_0 H -0.9447767363 0.0043133371 0.5581812195 H 0.0677642000 0 H2_0 H -0.9954151603 0.2286490769 0.5351718364 H 0.0677642000 0 H3_0 H -0.9064927105 0.2019867994 0.6013147779 H 0.0677642000 0 H8_0 H -0.5887774756 0.2969171815 0.5656413771 H 0.1201610000 0 C3_0 C -0.1911630008 0.0808467313 0.2266786441 C3 -0.3694294000 2 C7_0 C -0.4998101034 0.1222472259 0.2652638331 C3 -0.1393062000 2 N2_0 N -0.1372153515 0.3541867946 0.4601894385 N -0.4826460000 1 N1_0 N -0.0247103826 0.0775370487 0.2350402840 N 0.6580224000 2 C4_0 C -0.1973627623 0.0495393770 0.1618664081 C3 -0.0094750000 2 C6_0 C -0.5028530987 0.0958984265 0.2008794787 C3 -0.1201610000 2 H7_0 H -0.6195056653 0.1533394577 0.3040848728 H 0.1201610000 0 O0_0 O -0.0100973453 0.1059923516 0.2921967000 O1 -0.3770620000 2 O1_0 O 0.1036900152 0.0476436759 0.1856662526 O1 -0.3770620000 2 C5_0 C -0.3513224872 0.0584296604 0.1486638393 C3 -0.1201610000 2 H4_0 H -0.0787519699 0.0163974005 0.1227157424 H 0.1201610000 0 H6_0 H -0.6263085444 0.1020212746 0.1918560121 H 0.1201610000 0 H5_0 H -0.3532034422 0.0350330712 0.0980550961 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1047 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.5745954745 _cell_length_b 8.1547481521 _cell_length_c 21.0261523445 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.0396490267 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2064155592 0.9393022671 -0.4259056945 S2 -0.0456008000 3 C8_0 C 0.1774862895 1.1420248543 -0.4449093103 C3 0.4517458000 2 C11_0 C 0.2731586327 0.9864914154 -0.3466532347 C3 0.0995224000 2 N0_0 N 0.1216126537 1.2027812749 -0.5029350469 N -0.5066723000 2 C9_0 C 0.2194360686 1.2430398457 -0.3911311086 C3 -0.4854364000 2 C1_0 C 0.3207570134 0.8553225376 -0.3003557636 C4 -0.1639421000 3 C10_0 C 0.2734778292 1.1519879310 -0.3360424421 C3 -0.1193350000 2 C2_0 C 0.0698191313 1.1266079903 -0.5588643905 C3 0.4659746000 2 H0_0 H 0.1140085318 1.3291513965 -0.5066285550 H 0.3325750000 0 C0_0 C 0.2078474077 1.4144591856 -0.3924548252 C2 0.5043514000 1 H1_0 H 0.3791725778 0.7988752450 -0.3167777438 H 0.0677642000 0 H2_0 H 0.2709512921 0.7568357768 -0.2968276448 H 0.0677642000 0 H3_0 H 0.3509063103 0.9085045794 -0.2514638043 H 0.0677642000 0 H8_0 H 0.3104018962 1.2087878230 -0.2896887717 H 0.1201610000 0 C3_0 C 0.0206918347 1.2223889141 -0.6145419490 C3 -0.3694294000 2 C7_0 C 0.0617574449 0.9543847440 -0.5656941373 C3 -0.1393062000 2 N2_0 N 0.1977048402 1.5570580697 -0.3946237709 N -0.4826460000 1 N1_0 N 0.0222694010 1.3982924590 -0.6148705886 N 0.6580224000 2 C4_0 C -0.0317047275 1.1463761986 -0.6725007177 C3 -0.0094750000 2 C6_0 C 0.0083285182 0.8819877416 -0.6228631685 C3 -0.1201610000 2 H7_0 H 0.0969709815 0.8749274192 -0.5252155438 H 0.1201610000 0 O0_0 O 0.0618085390 1.4746161166 -0.5623753798 O1 -0.3770620000 2 O1_0 O -0.0151257706 1.4729349747 -0.6668471571 O1 -0.3770620000 2 C5_0 C -0.0386811399 0.9777211486 -0.6771288651 C3 -0.1201610000 2 H4_0 H -0.0662651089 1.2259312444 -0.7131333382 H 0.1201610000 0 H6_0 H 0.0032117497 0.7486178155 -0.6251884737 H 0.1201610000 0 H5_0 H -0.0804029521 0.9203060328 -0.7220918925 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1048 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.6642724463 _cell_length_b 11.7816067642 _cell_length_c 15.8886402271 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.8771246422 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4022164863 0.0181741624 -0.3079163297 S2 -0.0456008000 3 C8_0 C -0.5250642892 -0.0104529142 -0.3973076267 C3 0.4517458000 2 C11_0 C -0.4243204991 0.1635405134 -0.3127885516 C3 0.0995224000 2 N0_0 N -0.5649960988 -0.1145879242 -0.4345971550 N -0.5066723000 2 C9_0 C -0.5805273446 0.0912645151 -0.4304533411 C3 -0.4854364000 2 C1_0 C -0.3421699953 0.2395768136 -0.2434869515 C4 -0.1639421000 3 C10_0 C -0.5218801829 0.1891165909 -0.3818941435 C3 -0.1193350000 2 C2_0 C -0.5295055736 -0.2225794415 -0.4057485754 C3 0.4659746000 2 H0_0 H -0.6357278101 -0.1155549114 -0.4956245477 H 0.3325750000 0 C0_0 C -0.6844248073 0.0939541481 -0.5013420133 C2 0.5043514000 1 H1_0 H -0.3762454023 0.3128287529 -0.2260883717 H 0.0677642000 0 H2_0 H -0.2909129788 0.2714887303 -0.2710684267 H 0.0677642000 0 H3_0 H -0.2936472579 0.1957733061 -0.1761724716 H 0.0677642000 0 H8_0 H -0.5544551144 0.2742844794 -0.3964122945 H 0.1201610000 0 C3_0 C -0.5848890159 -0.3178926985 -0.4634504565 C3 -0.3694294000 2 C7_0 C -0.4398122427 -0.2472280877 -0.3199709867 C3 -0.1393062000 2 N2_0 N -0.7710515674 0.0950468912 -0.5597653029 N -0.4826460000 1 N1_0 N -0.6785207524 -0.3056871079 -0.5506195948 N 0.6580224000 2 C4_0 C -0.5495003416 -0.4293454724 -0.4356847126 C3 -0.0094750000 2 C6_0 C -0.4068781174 -0.3578526781 -0.2935694098 C3 -0.1201610000 2 H7_0 H -0.3966493873 -0.1792377218 -0.2711697035 H 0.1201610000 0 O0_0 O -0.7185122267 -0.2077076361 -0.5758160623 O1 -0.3770620000 2 O1_0 O -0.7199880874 -0.3905618656 -0.6009376902 O1 -0.3770620000 2 C5_0 C -0.4609469634 -0.4497908252 -0.3517040108 C3 -0.1201610000 2 H4_0 H -0.5953878285 -0.4980066285 -0.4814979471 H 0.1201610000 0 H6_0 H -0.3390070461 -0.3722593438 -0.2252501797 H 0.1201610000 0 H5_0 H -0.4339372995 -0.5362155363 -0.3303405638 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1049 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5271548222 _cell_length_b 7.5105359926 _cell_length_c 22.0094500520 _cell_angle_alpha 92.0401200276 _cell_angle_beta 95.3291058436 _cell_angle_gamma 117.7831007815 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5853309174 0.3306227794 0.1001193571 S2 -0.0456008000 3 C8_0 C 0.3905105622 0.1511845373 0.0577589122 C3 0.4517458000 2 C11_0 C 0.4989125139 0.2685596623 0.1692175644 C3 0.0995224000 2 N0_0 N 0.3592310857 0.1102728583 -0.0046104602 N -0.5066723000 2 C9_0 C 0.2626937447 0.0461283166 0.0969117004 C3 -0.4854364000 2 C1_0 C 0.6141165314 0.3788480155 0.2274460694 C4 -0.1639421000 3 C10_0 C 0.3264286106 0.1164422617 0.1599513621 C3 -0.1193350000 2 C2_0 C 0.4596771084 0.2035119885 -0.0501038492 C3 0.4659746000 2 H0_0 H 0.2352866783 -0.0061212261 -0.0225398160 H 0.3325750000 0 C0_0 C 0.0925564614 -0.1140148857 0.0751455498 C2 0.5043514000 1 H1_0 H 0.7103066450 0.3236257390 0.2409508674 H 0.0677642000 0 H2_0 H 0.5316391531 0.3610948115 0.2645125652 H 0.0677642000 0 H3_0 H 0.6904876429 0.5419717179 0.2231623235 H 0.0677642000 0 H8_0 H 0.2440132065 0.0561105857 0.1965684908 H 0.1201610000 0 C3_0 C 0.3889490033 0.1363334205 -0.1133114542 C3 -0.3694294000 2 C7_0 C 0.6340832417 0.3675848355 -0.0382930927 C3 -0.1393062000 2 N2_0 N -0.0473264181 -0.2485531097 0.0561477859 N -0.4826460000 1 N1_0 N 0.2134398478 -0.0276201557 -0.1319044524 N 0.6580224000 2 C4_0 C 0.4911817641 0.2312166953 -0.1603262456 C3 -0.0094750000 2 C6_0 C 0.7321847043 0.4587642012 -0.0852591118 C3 -0.1201610000 2 H7_0 H 0.6963703419 0.4290096893 0.0082685055 H 0.1201610000 0 O0_0 O 0.1547782242 -0.0704903075 -0.1875674738 O1 -0.3770620000 2 O1_0 O 0.1209650413 -0.1276430912 -0.0915226681 O1 -0.3770620000 2 C5_0 C 0.6613148744 0.3912814800 -0.1468410493 C3 -0.1201610000 2 H4_0 H 0.4328896893 0.1754728312 -0.2075181610 H 0.1201610000 0 H6_0 H 0.8658703318 0.5852887311 -0.0739038018 H 0.1201610000 0 H5_0 H 0.7386994194 0.4655683950 -0.1835122515 H 0.1201610000 0 H2_1 H 0.9944262538 0.7200078743 0.2695757628 H 0.0677642000 0 C1_1 C 1.1173568243 0.7133360455 0.2860244937 C4 -0.1639421000 3 C11_1 C 1.2115706431 0.8497236780 0.3430357163 C3 0.0995224000 2 H1_1 H 1.2051587362 0.7587642523 0.2497898295 H 0.0677642000 0 H3_1 H 1.0799955612 0.5548936020 0.2928665784 H 0.0677642000 0 S0_1 S 1.1194953091 0.7944061427 0.4114931472 S2 -0.0456008000 3 C10_1 C 1.3693300724 1.0257311025 0.3508037746 C3 -0.1193350000 2 C8_1 C 1.2917320067 1.0092116615 0.4512638235 C3 0.4517458000 2 C9_1 C 1.4174304786 1.1195857415 0.4120135678 C3 -0.4854364000 2 H8_1 H 1.4515210622 1.0871105942 0.3142145166 H 0.1201610000 0 N0_1 N 1.3122461751 1.0699293665 0.5121210716 N -0.5066723000 2 C0_1 C 1.5731751665 1.3010450298 0.4326836400 C2 0.5043514000 1 C2_1 C 1.2079581649 0.9896725100 0.5578236461 C3 0.4659746000 2 H0_1 H 1.4278751755 1.2011119508 0.5286454783 H 0.3325750000 0 N2_1 N 1.7019838603 1.4506501492 0.4515438470 N -0.4826460000 1 C3_1 C 1.2702314534 1.0816669335 0.6195869543 C3 -0.3694294000 2 C7_1 C 1.0388823593 0.8162954149 0.5478517591 C3 -0.1393062000 2 N1_1 N 1.4399251934 1.2566918527 0.6362292914 N 0.6580224000 2 C4_1 C 1.1657090374 1.0000798149 0.6671787054 C3 -0.0094750000 2 C6_1 C 0.9379071139 0.7391375878 0.5953531383 C3 -0.1201610000 2 H7_1 H 0.9824361536 0.7390084390 0.5022940106 H 0.1201610000 0 O0_1 O 1.5380302031 1.3385973060 0.5949932693 O1 -0.3770620000 2 O1_1 O 1.4897727623 1.3252014871 0.6910911163 O1 -0.3770620000 2 C5_1 C 1.0007563012 0.8303489311 0.6555780054 C3 -0.1201610000 2 H4_1 H 1.2177725092 1.0734675263 0.7133011943 H 0.1201610000 0 H6_1 H 0.8076238791 0.6059040517 0.5854943603 H 0.1201610000 0 H5_1 H 0.9202805899 0.7698863747 0.6927520168 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1050 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1334333571 _cell_length_b 8.2911721597 _cell_length_c 20.6262367129 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.7636734543 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.5102855619 0.7005352362 -0.9331572587 S2 -0.0456008000 3 C8_0 C -1.4030153529 0.8756889207 -0.8984575856 C3 0.4517458000 2 C11_0 C -1.7208678678 0.7985916196 -0.9688763296 C3 0.0995224000 2 N0_0 N -1.2183053670 0.8930854827 -0.8642256239 N -0.5066723000 2 C9_0 C -1.5293520625 1.0064074553 -0.9143630382 C3 -0.4854364000 2 C1_0 C -1.8844591106 0.7036236771 -1.0072062437 C4 -0.1639421000 3 C10_0 C -1.7086552873 0.9599199395 -0.9545493406 C3 -0.1193350000 2 C2_0 C -1.0771912118 0.7822301756 -0.8420192567 C3 0.4659746000 2 H0_0 H -1.1682263543 1.0099341504 -0.8549625589 H 0.3325750000 0 C0_0 C -1.4766419057 1.1654607317 -0.8942972872 C2 0.5043514000 1 H1_0 H -1.9828412212 0.6646443529 -0.9754814541 H 0.0677642000 0 H2_0 H -1.8345560663 0.5953709626 -1.0291936165 H 0.0677642000 0 H3_0 H -1.9654523821 0.7753594662 -1.0482827512 H 0.0677642000 0 H8_0 H -1.8232017531 1.0454880774 -0.9721968337 H 0.1201610000 0 C3_0 C -0.8868313010 0.8347507954 -0.8126850289 C3 -0.3694294000 2 C7_0 C -1.1090060159 0.6142137376 -0.8460360531 C3 -0.1393062000 2 N2_0 N -1.4266448891 1.2963060569 -0.8775997984 N -0.4826460000 1 N1_0 N -0.8355380976 1.0020488197 -0.8051753628 N 0.6580224000 2 C4_0 C -0.7399528788 0.7225141946 -0.7907296689 C3 -0.0094750000 2 C6_0 C -0.9611834544 0.5057925676 -0.8250974711 C3 -0.1201610000 2 H7_0 H -1.2520816491 0.5656851733 -0.8636527451 H 0.1201610000 0 O0_0 O -0.9603125395 1.1081959344 -0.8282582750 O1 -0.3770620000 2 O1_0 O -0.6711458933 1.0411512211 -0.7768760726 O1 -0.3770620000 2 C5_0 C -0.7749886618 0.5588908474 -0.7978482788 C3 -0.1201610000 2 H4_0 H -0.5985692135 0.7677396703 -0.7683623957 H 0.1201610000 0 H6_0 H -0.9912882318 0.3769824776 -0.8291699941 H 0.1201610000 0 H5_0 H -0.6591013614 0.4731050442 -0.7823406817 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1051 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 14.6230841111 _cell_length_b 21.1471347051 _cell_length_c 3.8772016136 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2932891756 0.1298734220 0.6022026538 S2 -0.0456008000 3 C8_0 C 0.1777051865 0.1456420886 0.6120913399 C3 0.4517458000 2 C11_0 C 0.2771789425 0.0547092235 0.4347677331 C3 0.0995224000 2 N0_0 N 0.1374974014 0.2012206731 0.7154805615 N -0.5066723000 2 C9_0 C 0.1283701844 0.0938730729 0.4815619018 C3 -0.4854364000 2 C1_0 C 0.3581279298 0.0137119843 0.3650694772 C4 -0.1639421000 3 C10_0 C 0.1862187701 0.0423945973 0.3839042355 C3 -0.1193350000 2 C2_0 C 0.1729940254 0.2540352644 0.8716066313 C3 0.4659746000 2 H0_0 H 0.0682190770 0.2063558289 0.6669742113 H 0.3325750000 0 C0_0 C 0.0323488522 0.0941385680 0.4455919239 C2 0.5043514000 1 H1_0 H 0.3353714790 -0.0318059623 0.2606367527 H 0.0677642000 0 H2_0 H 0.3979358514 0.0044881468 0.6004964839 H 0.0677642000 0 H3_0 H 0.4051843214 0.0358634543 0.1798961583 H 0.0677642000 0 H8_0 H 0.1596588143 -0.0019940079 0.2824092432 H 0.1201610000 0 C3_0 C 0.1154899559 0.3075034449 0.9421896394 C3 -0.3694294000 2 C7_0 C 0.2655974690 0.2595077054 0.9725193035 C3 -0.1393062000 2 N2_0 N -0.0472935403 0.0953662824 0.4132401611 N -0.4826460000 1 N1_0 N 0.0216227100 0.3102189150 0.8414625406 N 0.6580224000 2 C4_0 C 0.1505660621 0.3615228073 1.1082161323 C3 -0.0094750000 2 C6_0 C 0.2989252127 0.3136515526 1.1278495721 C3 -0.1201610000 2 H7_0 H 0.3127430080 0.2205055313 0.9322182900 H 0.1201610000 0 O0_0 O -0.0236116628 0.3590561270 0.9014559137 O1 -0.3770620000 2 O1_0 O -0.0140178828 0.2632282072 0.6878698165 O1 -0.3770620000 2 C5_0 C 0.2416179717 0.3653441832 1.1979402558 C3 -0.1201610000 2 H4_0 H 0.1028159990 0.3997164302 1.1608827060 H 0.1201610000 0 H6_0 H 0.3707005839 0.3157637792 1.2001933196 H 0.1201610000 0 H5_0 H 0.2694664129 0.4070986948 1.3240244547 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1052 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.0867623773 _cell_length_b 13.4556896782 _cell_length_c 8.3739230601 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.7210260295 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2084771974 0.0827093368 -0.9624413507 S2 -0.0456008000 3 C8_0 C -0.2101830485 -0.0415771533 -0.9104082605 C3 0.4517458000 2 C11_0 C -0.3467432451 0.0743434949 -1.1116224759 C3 0.0995224000 2 N0_0 N -0.1237430699 -0.0895684858 -0.7915054964 N -0.5066723000 2 C9_0 C -0.3178495254 -0.0869787270 -1.0041615913 C3 -0.4854364000 2 C1_0 C -0.3945105311 0.1629234434 -1.2142208704 C4 -0.1639421000 3 C10_0 C -0.3936134028 -0.0200303097 -1.1181126393 C3 -0.1193350000 2 C2_0 C -0.0069950438 -0.0615041729 -0.7080509327 C3 0.4659746000 2 H0_0 H -0.1466831156 -0.1592054480 -0.7554384987 H 0.3325750000 0 C0_0 C -0.3471074768 -0.1873862368 -0.9839258797 C2 0.5043514000 1 H1_0 H -0.4778180392 0.1433671319 -1.3087776493 H 0.0677642000 0 H2_0 H -0.3248257693 0.1915513546 -1.2767029260 H 0.0677642000 0 H3_0 H -0.4202733995 0.2236644262 -1.1408807807 H 0.0677642000 0 H8_0 H -0.4791775106 -0.0429806484 -1.2034067080 H 0.1201610000 0 C3_0 C 0.0614043958 -0.1201278000 -0.5740856211 C3 -0.3694294000 2 C7_0 C 0.0522001647 0.0251298860 -0.7469483930 C3 -0.1393062000 2 N2_0 N -0.3721458025 -0.2702228903 -0.9631095650 N -0.4826460000 1 N1_0 N 0.0113661674 -0.2076633168 -0.5171148939 N 0.6580224000 2 C4_0 C 0.1815691771 -0.0920805610 -0.4882020942 C3 -0.0094750000 2 C6_0 C 0.1695526426 0.0522713680 -0.6594944117 C3 -0.1201610000 2 H7_0 H 0.0065491413 0.0716874244 -0.8495756542 H 0.1201610000 0 O0_0 O -0.0908657990 -0.2426231024 -0.5988299076 O1 -0.3770620000 2 O1_0 O 0.0691321642 -0.2476488604 -0.3868374714 O1 -0.3770620000 2 C5_0 C 0.2356317013 -0.0063681933 -0.5290830153 C3 -0.1201610000 2 H4_0 H 0.2287772806 -0.1396313278 -0.3877608920 H 0.1201610000 0 H6_0 H 0.2114298278 0.1198470337 -0.6931257135 H 0.1201610000 0 H5_0 H 0.3281647716 0.0161111824 -0.4620189610 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1053 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.1963067681 _cell_length_b 42.3315661470 _cell_length_c 3.9633391672 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0114688861 0.6562347493 0.6661761662 S2 -0.0456008000 3 C8_0 C -0.2040516301 0.6465332791 0.5042998830 C3 0.4517458000 2 C11_0 C -0.0095776698 0.6955760148 0.5457613539 C3 0.0995224000 2 N0_0 N -0.2919148984 0.6178448705 0.5186587846 N -0.5066723000 2 C9_0 C -0.2866641610 0.6730426506 0.3531049801 C3 -0.4854364000 2 C1_0 C 0.1373619418 0.7192369868 0.6263198218 C4 -0.1639421000 3 C10_0 C -0.1738519648 0.7006180413 0.3804923548 C3 -0.1193350000 2 C2_0 C -0.2410050448 0.5893267668 0.6528776447 C3 0.4659746000 2 H0_0 H -0.4246502072 0.6167647387 0.4163550472 H 0.3325750000 0 C0_0 C -0.4606387943 0.6718844644 0.1917001081 C2 0.5043514000 1 H1_0 H 0.1698030952 0.7195044919 0.8968526541 H 0.0677642000 0 H2_0 H 0.0883738463 0.7428176448 0.5530318922 H 0.0677642000 0 H3_0 H 0.2679547490 0.7140834480 0.4932500601 H 0.0677642000 0 H8_0 H -0.2140077764 0.7234202101 0.2772295981 H 0.1201610000 0 C3_0 C -0.3671461199 0.5630694969 0.6377028280 C3 -0.3694294000 2 C7_0 C -0.0674075542 0.5838613075 0.8091658481 C3 -0.1393062000 2 N2_0 N -0.6046874919 0.6704463410 0.0546685946 N -0.4826460000 1 N1_0 N -0.5449374119 0.5648848166 0.4757159284 N 0.6580224000 2 C4_0 C -0.3183787552 0.5336637586 0.7765057395 C3 -0.0094750000 2 C6_0 C -0.0223754590 0.5547321220 0.9453794266 C3 -0.1201610000 2 H7_0 H 0.0350296746 0.6026895126 0.8240978518 H 0.1201610000 0 O0_0 O -0.6446345461 0.5407962893 0.4618176894 O1 -0.3770620000 2 O1_0 O -0.5978330696 0.5907480308 0.3451490091 O1 -0.3770620000 2 C5_0 C -0.1482338001 0.5293749400 0.9307311539 C3 -0.1201610000 2 H4_0 H -0.4178949200 0.5144207849 0.7596085098 H 0.1201610000 0 H6_0 H 0.1122196248 0.5517832192 1.0676890268 H 0.1201610000 0 H5_0 H -0.1135396195 0.5065248623 1.0398238194 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1054 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.4710979763 _cell_length_b 14.9928734269 _cell_length_c 21.2936091285 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0362987671 0.1592828442 0.0728523735 S2 -0.0456008000 3 C8_0 C -0.0961724256 0.0678570193 0.0899366642 C3 0.4517458000 2 C11_0 C -0.0365432503 0.1635572296 -0.0048058222 C3 0.0995224000 2 N0_0 N -0.1003321274 0.0194254820 0.1447205308 N -0.5066723000 2 C9_0 C -0.1938435829 0.0425205469 0.0366383857 C3 -0.4854364000 2 C1_0 C 0.0315765446 0.2328793328 -0.0488375265 C4 -0.1639421000 3 C10_0 C -0.1581084999 0.0974532375 -0.0165860202 C3 -0.1193350000 2 C2_0 C -0.0736621085 0.0441083771 0.2059351169 C3 0.4659746000 2 H0_0 H -0.1508233648 -0.0448321602 0.1417908407 H 0.3325750000 0 C0_0 C -0.3121444227 -0.0305194699 0.0386042528 C2 0.5043514000 1 H1_0 H -0.0417278933 0.2273882714 -0.0933448044 H 0.0677642000 0 H2_0 H 0.1748383776 0.2237985514 -0.0588535112 H 0.0677642000 0 H3_0 H 0.0126824359 0.3000933217 -0.0293681244 H 0.0677642000 0 H8_0 H -0.2240697226 0.0891245884 -0.0616859606 H 0.1201610000 0 C3_0 C -0.1081457684 -0.0181540131 0.2557073527 C3 -0.3694294000 2 C7_0 C -0.0159367733 0.1302664454 0.2234934074 C3 -0.1393062000 2 N2_0 N -0.4084778562 -0.0917667936 0.0436466284 N -0.4826460000 1 N1_0 N -0.1739107979 -0.1068830926 0.2448410988 N 0.6580224000 2 C4_0 C -0.0827993293 0.0064856470 0.3187273366 C3 -0.0094750000 2 C6_0 C 0.0069333231 0.1533026083 0.2858791991 C3 -0.1201610000 2 H7_0 H 0.0090355668 0.1804884530 0.1876737673 H 0.1201610000 0 O0_0 O -0.2088454439 -0.1559629684 0.2904819909 O1 -0.3770620000 2 O1_0 O -0.1959017998 -0.1336530490 0.1887799883 O1 -0.3770620000 2 C5_0 C -0.0263359253 0.0913546258 0.3340623859 C3 -0.1201610000 2 H4_0 H -0.1062489800 -0.0437809941 0.3545836720 H 0.1201610000 0 H6_0 H 0.0524239261 0.2205034810 0.2971356436 H 0.1201610000 0 H5_0 H -0.0068126795 0.1093778935 0.3830730105 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1055 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 14.9293290315 _cell_length_b 4.1403937232 _cell_length_c 23.8095018597 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.4434673438 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4971644164 0.5415172717 0.6668604006 S2 -0.0456008000 3 C8_0 C -1.6196078778 0.7449799784 0.6954632595 C3 0.4517458000 2 C11_0 C -1.4421838094 0.5648942026 0.5782731205 C3 0.0995224000 2 N0_0 N -1.6946585660 0.8214171941 0.7663070762 N -0.5066723000 2 C9_0 C -1.6184625050 0.8249119824 0.6379891951 C3 -0.4854364000 2 C1_0 C -1.3287933159 0.4310039601 0.5207778952 C4 -0.1639421000 3 C10_0 C -1.5172278227 0.7168503243 0.5721133691 C3 -0.1193350000 2 C2_0 C -1.8096397454 0.8676696034 0.8066576170 C3 0.4659746000 2 H0_0 H -1.6632845881 0.8908451343 0.7929215096 H 0.3325750000 0 C0_0 C -1.7000489715 1.0146216445 0.6413579226 C2 0.5043514000 1 H1_0 H -1.3281702131 0.1661895792 0.5238492720 H 0.0677642000 0 H2_0 H -1.2632531838 0.5197592230 0.5244856426 H 0.0677642000 0 H3_0 H -1.3059907861 0.4985199107 0.4689449910 H 0.0677642000 0 H8_0 H -1.5004669379 0.7573546495 0.5213567582 H 0.1201610000 0 C3_0 C -1.8680305360 1.0492519738 0.8710220806 C3 -0.3694294000 2 C7_0 C -1.8747704049 0.7338228196 0.7877496823 C3 -0.1393062000 2 N2_0 N -1.7649044605 1.1770424714 0.6419734757 N -0.4826460000 1 N1_0 N -1.8099667820 1.1994750898 0.8946548717 N 0.6580224000 2 C4_0 C -1.9854360244 1.0965374824 0.9127868166 C3 -0.0094750000 2 C6_0 C -1.9904682959 0.7811546312 0.8298160079 C3 -0.1201610000 2 H7_0 H -1.8334054267 0.5841941967 0.7404172705 H 0.1201610000 0 O0_0 O -1.8602850626 1.4034312620 0.9430587543 O1 -0.3770620000 2 O1_0 O -1.7078772533 1.1237328133 0.8655243613 O1 -0.3770620000 2 C5_0 C -2.0464312883 0.9650278388 0.8923127273 C3 -0.1201610000 2 H4_0 H -2.0254880894 1.2410117525 0.9606240690 H 0.1201610000 0 H6_0 H -2.0392671017 0.6695042906 0.8148402775 H 0.1201610000 0 H5_0 H -2.1370917475 1.0038952441 0.9240333070 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1056 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 16.0985159757 _cell_length_b 7.8504947705 _cell_length_c 18.7881904836 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9390376035 0.2395114640 0.4570507971 S2 -0.0456008000 3 C8_0 C -0.9031758711 0.4391843105 0.4348238207 C3 0.4517458000 2 C11_0 C -0.9195815890 0.2683518991 0.5466999591 C3 0.0995224000 2 N0_0 N -0.9068377375 0.4971712053 0.3650624040 N -0.5066723000 2 C9_0 C -0.8751130753 0.5240544823 0.4954891473 C3 -0.4854364000 2 C1_0 C -0.9432593514 0.1333384269 0.5987572303 C4 -0.1639421000 3 C10_0 C -0.8845288466 0.4248284999 0.5587860914 C3 -0.1193350000 2 C2_0 C -0.8404958979 0.5557152991 0.3262214910 C3 0.4659746000 2 H0_0 H -0.9614508240 0.4854322654 0.3374234119 H 0.3325750000 0 C0_0 C -0.8462059433 0.6938049586 0.4950402581 C2 0.5043514000 1 H1_0 H -0.9062886560 0.0170324695 0.5910552305 H 0.0677642000 0 H2_0 H -1.0090686259 0.0985360302 0.5930682015 H 0.0677642000 0 H3_0 H -0.9346565736 0.1793612072 0.6533196534 H 0.0677642000 0 H8_0 H -0.8682716500 0.4726647671 0.6112922122 H 0.1201610000 0 C3_0 C -0.8502519427 0.6380814665 0.2587786246 C3 -0.3694294000 2 C7_0 C -0.7584553077 0.5336752380 0.3515246778 C3 -0.1393062000 2 N2_0 N -0.8239455262 0.8357886604 0.4952470133 N -0.4826460000 1 N1_0 N -0.9302317978 0.6763991251 0.2297336339 N 0.6580224000 2 C4_0 C -0.7805180556 0.6889230147 0.2187270843 C3 -0.0094750000 2 C6_0 C -0.6910573157 0.5831306393 0.3112007451 C3 -0.1201610000 2 H7_0 H -0.7486258424 0.4712544180 0.4026331274 H 0.1201610000 0 O0_0 O -0.9353810672 0.7775653670 0.1784669896 O1 -0.3770620000 2 O1_0 O -0.9938659244 0.6075620971 0.2566000460 O1 -0.3770620000 2 C5_0 C -0.7015126256 0.6605682078 0.2443030984 C3 -0.1201610000 2 H4_0 H -0.7911606599 0.7489599667 0.1673450569 H 0.1201610000 0 H6_0 H -0.6284467482 0.5597584382 0.3309640838 H 0.1201610000 0 H5_0 H -0.6473047571 0.6974390350 0.2135698053 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1057 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5943106731 _cell_length_b 14.4217840521 _cell_length_c 7.9686488591 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.0618893055 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0010628944 0.8400939880 -0.6666435552 S2 -0.0456008000 3 C8_0 C 0.1015417775 0.7554673423 -0.5806809351 C3 0.4517458000 2 C11_0 C -0.1117664494 0.7593510733 -0.7526817064 C3 0.0995224000 2 N0_0 N 0.2139984508 0.7675079380 -0.4816357534 N -0.5066723000 2 C9_0 C 0.0509179138 0.6670926062 -0.6199931212 C3 -0.4854364000 2 C1_0 C -0.2339623945 0.7912057930 -0.8446170490 C4 -0.1639421000 3 C10_0 C -0.0701904360 0.6709746987 -0.7169705065 C3 -0.1193350000 2 C2_0 C 0.2798034994 0.8452030607 -0.4259566434 C3 0.4659746000 2 H0_0 H 0.2566836983 0.7081289791 -0.4278251748 H 0.3325750000 0 C0_0 C 0.1148654288 0.5855237350 -0.5621636521 C2 0.5043514000 1 H1_0 H -0.2242554551 0.8578785941 -0.9084436165 H 0.0677642000 0 H2_0 H -0.3076738917 0.7990996963 -0.7580129225 H 0.0677642000 0 H3_0 H -0.2690818275 0.7399826411 -0.9399562409 H 0.0677642000 0 H8_0 H -0.1250070257 0.6092012896 -0.7542132457 H 0.1201610000 0 C3_0 C 0.3861138050 0.8373009719 -0.2992992843 C3 -0.3694294000 2 C7_0 C 0.2499442296 0.9349036864 -0.4890765804 C3 -0.1393062000 2 N2_0 N 0.1711396064 0.5198970122 -0.5096269652 N -0.4826460000 1 N1_0 N 0.4289580929 0.7498817362 -0.2305568846 N 0.6580224000 2 C4_0 C 0.4546011038 0.9161257579 -0.2391672198 C3 -0.0094750000 2 C6_0 C 0.3198650007 1.0112594052 -0.4294682011 C3 -0.1201610000 2 H7_0 H 0.1743828971 0.9436612488 -0.5913139593 H 0.1201610000 0 O0_0 O 0.5170857347 0.7471473273 -0.1136247261 O1 -0.3770620000 2 O1_0 O 0.3774392333 0.6757572665 -0.2906392365 O1 -0.3770620000 2 C5_0 C 0.4221536874 1.0028373684 -0.3030069199 C3 -0.1201610000 2 H4_0 H 0.5343742375 0.9064947254 -0.1429968435 H 0.1201610000 0 H6_0 H 0.2962658958 1.0791919015 -0.4841106683 H 0.1201610000 0 H5_0 H 0.4778415521 1.0632441446 -0.2595382234 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1058 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.4309253806 _cell_length_b 3.8790254413 _cell_length_c 15.1201138097 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.5014978530 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6938497540 0.1959144224 -0.3460442832 S2 -0.0456008000 3 C8_0 C -0.7128972759 0.3112010248 -0.4630473079 C3 0.4517458000 2 C11_0 C -0.6155380474 0.3339611889 -0.3164698329 C3 0.0995224000 2 N0_0 N -0.7697970213 0.2637516799 -0.5352656717 N -0.5066723000 2 C9_0 C -0.6598801159 0.4581037960 -0.4776957257 C3 -0.4854364000 2 C1_0 C -0.5701148130 0.3049487497 -0.2174420725 C4 -0.1639421000 3 C10_0 C -0.6049927639 0.4662335659 -0.3936092845 C3 -0.1193350000 2 C2_0 C -0.8262382264 0.1220035865 -0.5374084138 C3 0.4659746000 2 H0_0 H -0.7714068004 0.3312345593 -0.6024733390 H 0.3325750000 0 C0_0 C -0.6624196067 0.5868376472 -0.5659456822 C2 0.5043514000 1 H1_0 H -0.5885021211 0.4386520058 -0.1682211579 H 0.0677642000 0 H2_0 H -0.5243879734 0.4207894605 -0.2124968060 H 0.0677642000 0 H3_0 H -0.5620110516 0.0349498785 -0.1943387341 H 0.0677642000 0 H8_0 H -0.5595469035 0.5718388016 -0.3912199561 H 0.1201610000 0 C3_0 C -0.8768532035 0.0706087298 -0.6261189311 C3 -0.3694294000 2 C7_0 C -0.8381383236 0.0204666093 -0.4554130269 C3 -0.1393062000 2 N2_0 N -0.6658689154 0.6974981029 -0.6397109858 N -0.4826460000 1 N1_0 N -0.8724301506 0.1750039356 -0.7146032421 N 0.6580224000 2 C4_0 C -0.9345132480 -0.0818374673 -0.6297248586 C3 -0.0094750000 2 C6_0 C -0.8953719311 -0.1281967503 -0.4606582962 C3 -0.1201610000 2 H7_0 H -0.8028497557 0.0655778989 -0.3857757413 H 0.1201610000 0 O0_0 O -0.8230158121 0.3310948949 -0.7157320403 O1 -0.3770620000 2 O1_0 O -0.9177862445 0.1138825065 -0.7891078914 O1 -0.3770620000 2 C5_0 C -0.9439705452 -0.1826348554 -0.5481267851 C3 -0.1201610000 2 H4_0 H -0.9715060690 -0.1166519626 -0.6983754455 H 0.1201610000 0 H6_0 H -0.9022783330 -0.2010180676 -0.3953336220 H 0.1201610000 0 H5_0 H -0.9890554193 -0.2988669924 -0.5525858814 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1059 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.1475584752 _cell_length_b 9.0853979079 _cell_length_c 18.8607541446 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.2011729276 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8854157622 0.2861864817 0.2784188165 S2 -0.0456008000 3 C8_0 C -0.9142260497 0.1025125738 0.2931133583 C3 0.4517458000 2 C11_0 C -0.9389158803 0.3379013651 0.3639628978 C3 0.0995224000 2 N0_0 N -0.8868239521 -0.0133664926 0.2478876889 N -0.5066723000 2 C9_0 C -0.9660378089 0.0840783326 0.3621727299 C3 -0.4854364000 2 C1_0 C -0.9359156120 0.4939604674 0.3876890545 C4 -0.1639421000 3 C10_0 C -0.9786501532 0.2186775834 0.4016484470 C3 -0.1193350000 2 C2_0 C -0.8327380580 -0.0186668045 0.1811356531 C3 0.4659746000 2 H0_0 H -0.9014628025 -0.1180804651 0.2684005771 H 0.3325750000 0 C0_0 C -0.9985757507 -0.0532065839 0.3908105387 C2 0.5043514000 1 H1_0 H -0.9621836985 0.5005334702 0.4454009291 H 0.0677642000 0 H2_0 H -0.9805589912 0.5668199749 0.3602575358 H 0.0677642000 0 H3_0 H -0.8628972737 0.5382784978 0.3777250046 H 0.0677642000 0 H8_0 H -1.0131251609 0.2245040049 0.4572815390 H 0.1201610000 0 C3_0 C -0.8013044845 -0.1571212663 0.1492240617 C3 -0.3694294000 2 C7_0 C -0.8051375593 0.1088432565 0.1402403932 C3 -0.1393062000 2 N2_0 N -1.0258228036 -0.1663568927 0.4159251866 N -0.4826460000 1 N1_0 N -0.8249831067 -0.2961818556 0.1839570619 N 0.6580224000 2 C4_0 C -0.7445257029 -0.1626896548 0.0813151496 C3 -0.0094750000 2 C6_0 C -0.7485304296 0.1004362455 0.0737154676 C3 -0.1201610000 2 H7_0 H -0.8300352760 0.2165228712 0.1600036034 H 0.1201610000 0 O0_0 O -0.8731526891 -0.2973684736 0.2464401187 O1 -0.3770620000 2 O1_0 O -0.7981751824 -0.4126636126 0.1522584656 O1 -0.3770620000 2 C5_0 C -0.7176982792 -0.0356128104 0.0434212350 C3 -0.1201610000 2 H4_0 H -0.7221161040 -0.2704960090 0.0601221574 H 0.1201610000 0 H6_0 H -0.7270783019 0.2020354969 0.0451123871 H 0.1201610000 0 H5_0 H -0.6732802761 -0.0403801853 -0.0090190260 H 0.1201610000 0 H7_1 H -0.6693257426 0.2277641535 0.3381623006 H 0.1201610000 0 C7_1 C -0.6944629076 0.1202035241 0.3579588397 C3 -0.1393062000 2 C2_1 C -0.6683349270 -0.0071235811 0.3165266934 C3 0.4659746000 2 C6_1 C -0.7496017483 0.1115392845 0.4250339990 C3 -0.1201610000 2 N0_1 N -0.6154730644 -0.0020110557 0.2492964825 N -0.5066723000 2 C3_1 C -0.6995109776 -0.1456492976 0.3485454032 C3 -0.3694294000 2 C5_1 C -0.7810215972 -0.0245208822 0.4551404003 C3 -0.1201610000 2 H6_1 H -0.7695528165 0.2129827730 0.4542177346 H 0.1201610000 0 C8_1 C -0.5857612166 0.1136019201 0.2045652939 C3 0.4517458000 2 H0_1 H -0.6016078777 -0.1068658803 0.2286607143 H 0.3325750000 0 N1_1 N -0.6751903139 -0.2843547816 0.3139836661 N 0.6580224000 2 C4_1 C -0.7555062788 -0.1515108312 0.4167968539 C3 -0.0094750000 2 H5_1 H -0.8249150923 -0.0292745610 0.5078100191 H 0.1201610000 0 S0_1 S -0.6127955919 0.2978583565 0.2191158478 S2 -0.0456008000 3 C9_1 C -0.5320398972 0.0943785443 0.1362485785 C3 -0.4854364000 2 O0_1 O -0.6996893575 -0.4011477356 0.3462588807 O1 -0.3770620000 2 O1_1 O -0.6284915344 -0.2853507049 0.2509858989 O1 -0.3770620000 2 H4_1 H -0.7782343013 -0.2593257665 0.4378434350 H 0.1201610000 0 C11_1 C -0.5544840561 0.3492440967 0.1347905257 C3 0.0995224000 2 C0_1 C -0.4999901914 -0.0433498224 0.1078837614 C2 0.5043514000 1 C10_1 C -0.5155016465 0.2292327552 0.0974413097 C3 -0.1193350000 2 C1_1 C -0.5528561035 0.5059496367 0.1115266198 C4 -0.1639421000 3 N2_1 N -0.4730718085 -0.1566803775 0.0828284783 N -0.4826460000 1 H8_1 H -0.4779045582 0.2349200187 0.0426803665 H 0.1201610000 0 H1_1 H -0.6247578038 0.5443642071 0.1050282210 H 0.0677642000 0 H2_1 H -0.5051401409 0.5185109771 0.0603380686 H 0.0677642000 0 H3_1 H -0.5273939724 0.5798941169 0.1504338793 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1060 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.9298862293 _cell_length_b 8.8002138882 _cell_length_c 20.8094441165 _cell_angle_alpha 90.0000000000 _cell_angle_beta 147.8741476699 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1122909562 0.3275002728 -0.4203830321 S2 -0.0456008000 3 C8_0 C -0.1459521887 0.1403883127 -0.4683872385 C3 0.4517458000 2 C11_0 C -0.1267485037 0.3774602485 -0.5153931146 C3 0.0995224000 2 N0_0 N -0.1431642170 0.0220279654 -0.4226722266 N -0.5066723000 2 C9_0 C -0.1699494084 0.1202012878 -0.5578591582 C3 -0.4854364000 2 C1_0 C -0.1088295952 0.5363346343 -0.5190821300 C4 -0.1639421000 3 C10_0 C -0.1580114295 0.2556320533 -0.5827457190 C3 -0.1193350000 2 C2_0 C -0.1269802113 0.0175274475 -0.3413057612 C3 0.4659746000 2 H0_0 H -0.1507614511 -0.0865268157 -0.4491006812 H 0.3325750000 0 C0_0 C -0.2012495010 -0.0194447962 -0.6157881401 C2 0.5043514000 1 H1_0 H -0.0376916351 0.5817283011 -0.4278512847 H 0.0677642000 0 H2_0 H -0.1692527368 0.6136169917 -0.5651527782 H 0.0677642000 0 H3_0 H -0.1062319701 0.5386295865 -0.5691689901 H 0.0677642000 0 H8_0 H -0.1760085459 0.2630950913 -0.6519665933 H 0.1201610000 0 C3_0 C -0.1155693120 -0.1255652398 -0.2973122860 C3 -0.3694294000 2 C7_0 C -0.1209835951 0.1498739630 -0.2969070534 C3 -0.1393062000 2 N2_0 N -0.2273884362 -0.1347537809 -0.6649973622 N -0.4826460000 1 N1_0 N -0.1213850519 -0.2689256493 -0.3359134579 N 0.6580224000 2 C4_0 C -0.0983380906 -0.1308688663 -0.2131926837 C3 -0.0094750000 2 C6_0 C -0.1043945729 0.1416231155 -0.2145183780 C3 -0.1201610000 2 H7_0 H -0.1317595261 0.2610245135 -0.3296095561 H 0.1201610000 0 O0_0 O -0.1089658488 -0.3890401146 -0.2926761371 O1 -0.3770620000 2 O1_0 O -0.1394189333 -0.2708386019 -0.4141900827 O1 -0.3770620000 2 C5_0 C -0.0923099138 0.0009430154 -0.1713817132 C3 -0.1201610000 2 H4_0 H -0.0921921397 -0.2420569679 -0.1846538993 H 0.1201610000 0 H6_0 H -0.1013242304 0.2465253484 -0.1836509017 H 0.1201610000 0 H5_0 H -0.0803681980 -0.0041344269 -0.1075931067 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1061 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8616754066 _cell_length_b 41.6244759795 _cell_length_c 8.0425887356 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.5011554634 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3769313595 0.6591079930 0.0591142335 S2 -0.0456008000 3 C8_0 C -0.5360560905 0.6676085862 0.2794295433 C3 0.4517458000 2 C11_0 C -0.3366513824 0.6995030641 0.0012812868 C3 0.0995224000 2 N0_0 N -0.6470929697 0.6461197767 0.4084289731 N -0.5066723000 2 C9_0 C -0.5513608712 0.7009497323 0.3069301464 C3 -0.4854364000 2 C1_0 C -0.2036592999 0.7093462300 -0.1856067511 C4 -0.1639421000 3 C10_0 C -0.4391618491 0.7186274497 0.1467349887 C3 -0.1193350000 2 C2_0 C -0.6357874029 0.6134483161 0.4218605023 C3 0.4659746000 2 H0_0 H -0.7640984944 0.6552750343 0.5148110672 H 0.3325750000 0 C0_0 C -0.6610362989 0.7149371558 0.4771296547 C2 0.5043514000 1 H1_0 H -0.2225243718 0.7350103295 -0.2047305048 H 0.0677642000 0 H2_0 H -0.2267638992 0.6956516036 -0.2911394800 H 0.0677642000 0 H3_0 H -0.0574221027 0.7057286963 -0.2078474440 H 0.0677642000 0 H8_0 H -0.4379494911 0.7447248854 0.1412434502 H 0.1201610000 0 C3_0 C -0.7793617655 0.5960581730 0.5667822294 C3 -0.3694294000 2 C7_0 C -0.4845524990 0.5952858854 0.2981259925 C3 -0.1393062000 2 N2_0 N -0.7475014485 0.7263109490 0.6210997834 N -0.4826460000 1 N1_0 N -0.9392183628 0.6115254535 0.7035547864 N 0.6580224000 2 C4_0 C -0.7673622565 0.5625623470 0.5816142976 C3 -0.0094750000 2 C6_0 C -0.4762634823 0.5623178243 0.3150824994 C3 -0.1201610000 2 H7_0 H -0.3697369602 0.6073030945 0.1882549022 H 0.1201610000 0 O0_0 O -0.9611208101 0.6415487630 0.6917358518 O1 -0.3770620000 2 O1_0 O -1.0536962399 0.5953690234 0.8316322621 O1 -0.3770620000 2 C5_0 C -0.6180393636 0.5456179529 0.4568436482 C3 -0.1201610000 2 H4_0 H -0.8770608078 0.5502754930 0.6946115077 H 0.1201610000 0 H6_0 H -0.3552350444 0.5493789724 0.2184258413 H 0.1201610000 0 H5_0 H -0.6113637071 0.5197386130 0.4721538671 H 0.1201610000 0 H7_1 H -0.6908406267 0.6380847562 -0.1127553423 H 0.1201610000 0 C7_1 C -0.7969485032 0.6501313428 0.0044410049 C3 -0.1393062000 2 C2_1 C -0.9177150569 0.6318646378 0.1553063370 C3 0.4659746000 2 C6_1 C -0.8108770735 0.6832109551 0.0002966703 C3 -0.1201610000 2 N0_1 N -0.9036441475 0.5991184352 0.1639694983 N -0.5066723000 2 C3_1 C -1.0596275523 0.6493126192 0.3011602992 C3 -0.3694294000 2 C5_1 C -0.9472711028 0.7000448437 0.1461651984 C3 -0.1201610000 2 H6_1 H -0.7156669903 0.6963279047 -0.1193111648 H 0.1201610000 0 C8_1 C -0.7732283633 0.5779542397 0.0494835712 C3 0.4517458000 2 H0_1 H -1.0080098083 0.5898163464 0.2809497908 H 0.3325750000 0 N1_1 N -1.1954676867 0.6339068365 0.4598684208 N 0.6580224000 2 C4_1 C -1.0714204814 0.6829713578 0.2935052157 C3 -0.0094750000 2 H5_1 H -0.9534951541 0.7261394821 0.1428548082 H 0.1201610000 0 S0_1 S -0.5494330207 0.5873737024 -0.1070816941 S2 -0.0456008000 3 C9_1 C -0.7990078916 0.5445590213 0.0570416479 C3 -0.4854364000 2 O0_1 O -1.3231874009 0.6501212764 0.5755814903 O1 -0.3770620000 2 O1_1 O -1.1832544094 0.6038641528 0.4798012206 O1 -0.3770620000 2 H4_1 H -1.1819650923 0.6949152049 0.4074315147 H 0.1201610000 0 C11_1 C -0.4880626753 0.5473243846 -0.1580988708 C3 0.0995224000 2 C0_1 C -0.9681389996 0.5291818408 0.1666071664 C2 0.5043514000 1 C10_1 C -0.6351641710 0.5276451404 -0.0607896709 C3 -0.1193350000 2 C1_1 C -0.2980234527 0.5382998055 -0.2946954449 C4 -0.1639421000 3 N2_1 N -1.1080642051 0.5158995240 0.2552870255 N -0.4826460000 1 H8_1 H -0.6294712715 0.5016367208 -0.0735963322 H 0.1201610000 0 H1_1 H -0.1884500632 0.5513013626 -0.2712977720 H 0.0677642000 0 H2_1 H -0.2763557926 0.5124412701 -0.2858558923 H 0.0677642000 0 H3_1 H -0.2796643918 0.5435345614 -0.4349202463 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1062 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2537078340 _cell_length_b 11.7209565160 _cell_length_c 13.1852207614 _cell_angle_alpha 94.8760110952 _cell_angle_beta 85.0885228800 _cell_angle_gamma 71.8010532329 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0267867671 0.6959894105 0.1132758028 S2 -0.0456008000 3 C8_0 C 0.1661255940 0.7789118293 0.1171779563 C3 0.4517458000 2 C11_0 C 0.1906805771 0.5586764678 0.1061616362 C3 0.0995224000 2 N0_0 N 0.1248423665 0.9020348979 0.1255796588 N -0.5066723000 2 C9_0 C 0.3356083461 0.7007072056 0.1129239436 C3 -0.4854364000 2 C1_0 C 0.1486668314 0.4435484392 0.0995012038 C4 -0.1639421000 3 C10_0 C 0.3468800343 0.5764509737 0.1075983928 C3 -0.1193350000 2 C2_0 C -0.0290508537 0.9921303694 0.1280972811 C3 0.4659746000 2 H0_0 H 0.2243073366 0.9370246066 0.1335734663 H 0.3325750000 0 C0_0 C 0.4759994538 0.7446225194 0.1116208360 C2 0.5043514000 1 H1_0 H 0.0100111237 0.4598759117 0.1018115158 H 0.0677642000 0 H2_0 H 0.1908129211 0.3916257590 0.1636070146 H 0.0677642000 0 H3_0 H 0.2117609491 0.3847682844 0.0283525368 H 0.0677642000 0 H8_0 H 0.4679487005 0.5042780645 0.1065115086 H 0.1201610000 0 C3_0 C -0.0411505550 1.1158676547 0.1553318561 C3 -0.3694294000 2 C7_0 C -0.1818594375 0.9699544401 0.1063899807 C3 -0.1393062000 2 N2_0 N 0.5893704364 0.7849061354 0.1088014203 N -0.4826460000 1 N1_0 N 0.1017394304 1.1493713357 0.1852535585 N 0.6580224000 2 C4_0 C -0.1975540944 1.2096974025 0.1581108784 C3 -0.0094750000 2 C6_0 C -0.3344528607 1.0636301484 0.1086768970 C3 -0.1201610000 2 H7_0 H -0.1832958743 0.8784114064 0.0863077294 H 0.1201610000 0 O0_0 O 0.2521347045 1.0752385365 0.1617590291 O1 -0.3770620000 2 O1_0 O 0.0755469805 1.2506582341 0.2344774890 O1 -0.3770620000 2 C5_0 C -0.3432439196 1.1844171513 0.1339755168 C3 -0.1201610000 2 H4_0 H -0.2011012120 1.3020975578 0.1802545919 H 0.1201610000 0 H6_0 H -0.4489860920 1.0422326832 0.0911560460 H 0.1201610000 0 H5_0 H -0.4640500107 1.2573202120 0.1356691856 H 0.1201610000 0 C8_1 C -0.1658413953 0.7189280963 0.3700264260 C3 0.4517458000 2 S0_1 S 0.0051901149 0.7480368331 0.4209290396 S2 -0.0456008000 3 N0_1 N -0.3189128073 0.8023805631 0.3572577111 N -0.5066723000 2 C9_1 C -0.1295567884 0.5936023908 0.3466340320 C3 -0.4854364000 2 C11_1 C 0.1236257069 0.5955673745 0.4123162620 C3 0.0995224000 2 C2_1 C -0.3699513896 0.9259336575 0.3667387634 C3 0.4659746000 2 H0_1 H -0.4195691104 0.7706152557 0.3429852106 H 0.3325750000 0 C0_1 C -0.2437949953 0.5431474437 0.3013272645 C2 0.5043514000 1 C10_1 C 0.0351137452 0.5250780438 0.3718933421 C3 -0.1193350000 2 C1_1 C 0.2989030797 0.5583683113 0.4456177358 C4 -0.1639421000 3 C3_1 C -0.5474360017 0.9948296275 0.3671860237 C3 -0.3694294000 2 C7_1 C -0.2535862122 0.9917120178 0.3765636270 C3 -0.1393062000 2 N2_1 N -0.3399145302 0.5020497661 0.2635962927 N -0.4826460000 1 H8_1 H 0.0839408244 0.4267786081 0.3592245250 H 0.1201610000 0 H1_1 H 0.3358654393 0.4629903055 0.4589578366 H 0.0677642000 0 H2_1 H 0.3951835337 0.5684520758 0.3871188112 H 0.0677642000 0 H3_1 H 0.3040926134 0.6108284843 0.5176863696 H 0.0677642000 0 N1_1 N -0.6795651693 0.9397298790 0.3612793938 N 0.6580224000 2 C4_1 C -0.6004769784 1.1218459172 0.3760236129 C3 -0.0094750000 2 C6_1 C -0.3091362760 1.1167410609 0.3865814397 C3 -0.1201610000 2 H7_1 H -0.1166631696 0.9446592300 0.3738859611 H 0.1201610000 0 O0_1 O -0.8329685837 1.0049414578 0.3714073373 O1 -0.3770620000 2 O1_1 O -0.6380281307 0.8254032828 0.3469590024 O1 -0.3770620000 2 C5_1 C -0.4832563513 1.1828594021 0.3860493706 C3 -0.1201610000 2 H4_1 H -0.7358562887 1.1696902382 0.3737612524 H 0.1201610000 0 H6_1 H -0.2140131844 1.1631062949 0.3929191553 H 0.1201610000 0 H5_1 H -0.5248355900 1.2810915931 0.3910335547 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1063 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.8433400928 _cell_length_b 7.4013120669 _cell_length_c 20.7959005697 _cell_angle_alpha 95.8038542129 _cell_angle_beta 93.3228893327 _cell_angle_gamma 90.3281100089 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0474332461 0.2579680976 0.8234161109 S2 -0.0456008000 3 C8_0 C 0.0939354758 0.4662639742 0.8030752666 C3 0.4517458000 2 C11_0 C 0.0803103930 0.3112222211 0.9046179052 C3 0.0995224000 2 N0_0 N 0.0385110006 0.5278839961 0.7430506467 N -0.5066723000 2 C9_0 C 0.2375158174 0.5721055678 0.8577114099 C3 -0.4854364000 2 C1_0 C 0.0376821454 0.1772369049 0.9525787635 C4 -0.1639421000 3 C10_0 C 0.2235340100 0.4821689981 0.9151766330 C3 -0.1193350000 2 C2_0 C 0.0155720605 0.4282902659 0.6834762164 C3 0.4659746000 2 H0_0 H -0.0259028921 0.6624072196 0.7407209301 H 0.3325750000 0 C0_0 C 0.3918707190 0.7441758220 0.8550693711 C2 0.5043514000 1 H1_0 H -0.2375207418 0.1418659075 0.9565243094 H 0.0677642000 0 H2_0 H 0.1459995726 0.2336334446 1.0004632138 H 0.0677642000 0 H3_0 H 0.1712231047 0.0500515278 0.9382405439 H 0.0677642000 0 H8_0 H 0.3222168221 0.5429550385 0.9625211970 H 0.1201610000 0 C3_0 C -0.1341174565 0.5034460861 0.6276280627 C3 -0.3694294000 2 C7_0 C 0.1419184342 0.2491936792 0.6743628610 C3 -0.1393062000 2 N2_0 N 0.5292356695 0.8851199246 0.8532652460 N -0.4826460000 1 N1_0 N -0.2757010692 0.6830566839 0.6308646150 N 0.6580224000 2 C4_0 C -0.1547361702 0.4006345004 0.5669200770 C3 -0.0094750000 2 C6_0 C 0.1226174159 0.1508017070 0.6139983185 C3 -0.1201610000 2 H7_0 H 0.2657476512 0.1890023654 0.7153954445 H 0.1201610000 0 O0_0 O -0.2287730238 0.7879456665 0.6825957866 O1 -0.3770620000 2 O1_0 O -0.4449592982 0.7315829313 0.5826717229 O1 -0.3770620000 2 C5_0 C -0.0276663599 0.2262167292 0.5597392004 C3 -0.1201610000 2 H4_0 H -0.2711143529 0.4622994099 0.5257661186 H 0.1201610000 0 H6_0 H 0.2329895115 0.0150275932 0.6090528647 H 0.1201610000 0 H5_0 H -0.0411385562 0.1506113324 0.5119938839 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1064 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.0594533360 _cell_length_b 12.1872045558 _cell_length_c 14.9719752343 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.8251091376 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8524677196 0.0172578531 -0.6509510611 S2 -0.0456008000 3 C8_0 C -0.8705713035 0.1036270760 -0.7460014793 C3 0.4517458000 2 C11_0 C -0.8603744218 -0.1002563850 -0.7187694823 C3 0.0995224000 2 N0_0 N -0.8725045162 0.2161118133 -0.7460899885 N -0.5066723000 2 C9_0 C -0.8823383195 0.0420339909 -0.8279859698 C3 -0.4854364000 2 C1_0 C -0.8506522504 -0.2108753012 -0.6745154671 C4 -0.1639421000 3 C10_0 C -0.8762419975 -0.0734412317 -0.8109287824 C3 -0.1193350000 2 C2_0 C -0.8739447631 0.2916723704 -0.6786498798 C3 0.4659746000 2 H0_0 H -0.8770241372 0.2544806633 -0.8091230741 H 0.3325750000 0 C0_0 C -0.9026789681 0.0916850054 -0.9167360797 C2 0.5043514000 1 H1_0 H -0.9088570027 -0.2245802268 -0.6407134847 H 0.0677642000 0 H2_0 H -0.7782954222 -0.2206079881 -0.6197787713 H 0.0677642000 0 H3_0 H -0.8565330585 -0.2737450366 -0.7283355616 H 0.0677642000 0 H8_0 H -0.8865224099 -0.1338236854 -0.8665604730 H 0.1201610000 0 C3_0 C -0.8751110459 0.4068769736 -0.6993117964 C3 -0.3694294000 2 C7_0 C -0.8760626953 0.2627938988 -0.5878782438 C3 -0.1393062000 2 N2_0 N -0.9212135588 0.1361759723 -0.9894653384 N -0.4826460000 1 N1_0 N -0.8768949568 0.4478775692 -0.7897338999 N 0.6580224000 2 C4_0 C -0.8767809100 0.4855300845 -0.6311800051 C3 -0.0094750000 2 C6_0 C -0.8790746602 0.3419233112 -0.5224200430 C3 -0.1201610000 2 H7_0 H -0.8776593067 0.1767260357 -0.5693112779 H 0.1201610000 0 O0_0 O -0.8814789372 0.3806439885 -0.8554711548 O1 -0.3770620000 2 O1_0 O -0.8753555212 0.5488185919 -0.8027723609 O1 -0.3770620000 2 C5_0 C -0.8788599195 0.4542834682 -0.5431975826 C3 -0.1201610000 2 H4_0 H -0.8781265555 0.5714869485 -0.6507075887 H 0.1201610000 0 H6_0 H -0.8828050906 0.3167640169 -0.4537015134 H 0.1201610000 0 H5_0 H -0.8816391287 0.5153695807 -0.4909914657 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1065 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 37.0405656386 _cell_length_b 4.4291003986 _cell_length_c 15.2084451097 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.6599569790 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4106645616 1.4027769234 0.9785315110 S2 -0.0456008000 3 C8_0 C 0.3957806781 1.2374267782 0.8934430118 C3 0.4517458000 2 C11_0 C 0.4482141416 1.5931000818 0.8976059504 C3 0.0995224000 2 N0_0 N 0.3657433398 1.0431099085 0.9054164909 N -0.5066723000 2 C9_0 C 0.4194001052 1.3317366123 0.8048099629 C3 -0.4854364000 2 C1_0 C 0.4755380246 1.7791310266 0.9283325637 C4 -0.1639421000 3 C10_0 C 0.4487058816 1.5343320919 0.8088617959 C3 -0.1193350000 2 C2_0 C 0.3396197338 0.9188366394 0.9833477830 C3 0.4659746000 2 H0_0 H 0.3616612884 0.9622530304 0.8453073179 H 0.3325750000 0 C0_0 C 0.4159290290 1.2221629793 0.7211219842 C2 0.5043514000 1 H1_0 H 0.4996477903 1.6424116537 0.9332912206 H 0.0677642000 0 H2_0 H 0.4614510372 1.8821112065 0.9967586796 H 0.0677642000 0 H3_0 H 0.4874564056 1.9609556803 0.8779021746 H 0.0677642000 0 H8_0 H 0.4691850226 1.6321890920 0.7467893673 H 0.1201610000 0 C3_0 C 0.3117354437 0.7071335455 0.9739013720 C3 -0.3694294000 2 C7_0 C 0.3385903520 0.9860142738 1.0747904768 C3 -0.1393062000 2 N2_0 N 0.4140303696 1.1236553418 0.6512841089 N -0.4826460000 1 N1_0 N 0.3110578815 0.6034896251 0.8850214067 N 0.6580224000 2 C4_0 C 0.2843969360 0.5813902982 1.0530431274 C3 -0.0094750000 2 C6_0 C 0.3117692115 0.8561392585 1.1517108028 C3 -0.1201610000 2 H7_0 H 0.3594436389 1.1392805956 1.0865076097 H 0.1201610000 0 O0_0 O 0.3344771463 0.7139182560 0.8110160374 O1 -0.3770620000 2 O1_0 O 0.2877799436 0.4042904791 0.8815964320 O1 -0.3770620000 2 C5_0 C 0.2841803255 0.6551755341 1.1414328405 C3 -0.1201610000 2 H4_0 H 0.2638788746 0.4215768605 1.0428330719 H 0.1201610000 0 H6_0 H 0.3125004677 0.9114819163 1.2208789798 H 0.1201610000 0 H5_0 H 0.2632933353 0.5534816392 1.2023329272 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1066 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.2713675087 _cell_length_b 7.6387818616 _cell_length_c 18.4769965705 _cell_angle_alpha 84.9385714881 _cell_angle_beta 86.2739244113 _cell_angle_gamma 82.5612565353 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9405400177 0.2393852862 0.1778920669 S2 -0.0456008000 3 C8_0 C 1.1455210299 0.0373461244 0.2060225111 C3 0.4517458000 2 C11_0 C 0.8158677725 0.1588477022 0.1009071246 C3 0.0995224000 2 N0_0 N 1.3204285713 -0.0012616555 0.2662767379 N -0.5066723000 2 C9_0 C 1.1113724856 -0.0892736274 0.1573037884 C3 -0.4854364000 2 C1_0 C 0.6304371392 0.2802148404 0.0470464279 C4 -0.1639421000 3 C10_0 C 0.9227974352 -0.0173730623 0.0981722033 C3 -0.1193350000 2 C2_0 C 1.3893620883 0.1015745853 0.3189851034 C3 0.4659746000 2 H0_0 H 1.4360703655 -0.1291369854 0.2738303445 H 0.3325750000 0 C0_0 C 1.2664176069 -0.2637089116 0.1640210135 C2 0.5043514000 1 H1_0 H 0.7813353924 0.3663115699 0.0137122309 H 0.0677642000 0 H2_0 H 0.4419834526 0.3671609350 0.0739418252 H 0.0677642000 0 H3_0 H 0.5249534055 0.2024954684 0.0100440293 H 0.0677642000 0 H8_0 H 0.8712767700 -0.0954386374 0.0549484373 H 0.1201610000 0 C3_0 C 1.5988555214 0.0270488330 0.3745189225 C3 -0.3694294000 2 C7_0 C 1.2628787523 0.2809423284 0.3224341481 C3 -0.1393062000 2 N2_0 N 1.4042692133 -0.4068680067 0.1685870648 N -0.4826460000 1 N1_0 N 1.7599852541 -0.1499632807 0.3753226734 N 0.6580224000 2 C4_0 C 1.6639788678 0.1290459070 0.4300828633 C3 -0.0094750000 2 C6_0 C 1.3317603751 0.3794001007 0.3774737440 C3 -0.1201610000 2 H7_0 H 1.1054526661 0.3457599552 0.2816020701 H 0.1201610000 0 O0_0 O 1.7027789089 -0.2507418718 0.3281168179 O1 -0.3770620000 2 O1_0 O 1.9572841832 -0.2014442097 0.4220450094 O1 -0.3770620000 2 C5_0 C 1.5316611528 0.3032087694 0.4321577413 C3 -0.1201610000 2 H4_0 H 1.8236075248 0.0682686699 0.4710500725 H 0.1201610000 0 H6_0 H 1.2253935412 0.5169380725 0.3780022728 H 0.1201610000 0 H5_0 H 1.5885565491 0.3795873900 0.4754246663 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1067 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.3770837265 _cell_length_b 8.8505860247 _cell_length_c 11.5622780809 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.1981170772 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7336413015 0.4478466796 0.9313355563 S2 -0.0456008000 3 C8_0 C -0.6916970333 0.6356392721 0.9466877681 C3 0.4517458000 2 C11_0 C -0.6569354408 0.3969689636 1.0639566191 C3 0.0995224000 2 N0_0 N -0.7314402489 0.7524765919 0.8746348409 N -0.5066723000 2 C9_0 C -0.6183144443 0.6553455911 1.0509672004 C3 -0.4854364000 2 C1_0 C -0.6592152479 0.2383424955 1.1063992566 C4 -0.1639421000 3 C10_0 C -0.6002938159 0.5189596132 1.1166620530 C3 -0.1193350000 2 C2_0 C -0.8021554239 0.7501328849 0.7707447519 C3 0.4659746000 2 H0_0 H -0.7190414217 0.8608712487 0.9068640936 H 0.3325750000 0 C0_0 C -0.5687700844 0.7946438976 1.0895450591 C2 0.5043514000 1 H1_0 H -0.6223534325 0.1583069241 1.0475174461 H 0.0677642000 0 H2_0 H -0.7499908474 0.2023034889 1.1164788297 H 0.0677642000 0 H3_0 H -0.6071878417 0.2309902613 1.1917366443 H 0.0677642000 0 H8_0 H -0.5477816773 0.5122628220 1.2010887218 H 0.1201610000 0 C3_0 C -0.8591773112 0.8842762002 0.7235844424 C3 -0.3694294000 2 C7_0 C -0.8208011577 0.6172199774 0.7035601774 C3 -0.1393062000 2 N2_0 N -0.5257476197 0.9084907356 1.1240649184 N -0.4826460000 1 N1_0 N -0.8418181633 1.0303507291 0.7772959638 N 0.6580224000 2 C4_0 C -0.9352290848 0.8788303897 0.6197734700 C3 -0.0094750000 2 C6_0 C -0.8939271046 0.6153900964 0.5998914229 C3 -0.1201610000 2 H7_0 H -0.7725441071 0.5151677573 0.7311774136 H 0.1201610000 0 O0_0 O -0.7762647685 1.0412075438 0.8726598390 O1 -0.3770620000 2 O1_0 O -0.8915158191 1.1429183226 0.7292823317 O1 -0.3770620000 2 C5_0 C -0.9541006247 0.7460012654 0.5578858262 C3 -0.1201610000 2 H4_0 H -0.9788596776 0.9833969457 0.5909627977 H 0.1201610000 0 H6_0 H -0.9021544631 0.5107653933 0.5499805547 H 0.1201610000 0 H5_0 H -1.0130858974 0.7446297682 0.4770941705 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1068 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.1948512543 _cell_length_b 8.0266465010 _cell_length_c 13.2198391478 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.0731795006 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3451595389 0.5630270989 0.1806922681 S2 -0.0456008000 3 C8_0 C -0.2917289605 0.4194479259 0.1116424495 C3 0.4517458000 2 C11_0 C -0.4754061649 0.4549986077 0.1548304369 C3 0.0995224000 2 N0_0 N -0.1807830171 0.4200987105 0.1066079200 N -0.5066723000 2 C9_0 C -0.3726053318 0.2906902997 0.0720357375 C3 -0.4854364000 2 C1_0 C -0.5669245270 0.5172349810 0.1965987660 C4 -0.1639421000 3 C10_0 C -0.4767738014 0.3130385653 0.0972201557 C3 -0.1193350000 2 C2_0 C -0.1079806041 0.5526249969 0.1107904556 C3 0.4659746000 2 H0_0 H -0.1381043562 0.3076111491 0.1119387531 H 0.3325750000 0 C0_0 C -0.3533231541 0.1544324580 0.0130071104 C2 0.5043514000 1 H1_0 H -0.5870975707 0.6495471093 0.1777594735 H 0.0677642000 0 H2_0 H -0.5386757441 0.5043419679 0.2846506187 H 0.0677642000 0 H3_0 H -0.6472477944 0.4449006354 0.1612983148 H 0.0677642000 0 H8_0 H -0.5491858992 0.2250915487 0.0733381864 H 0.1201610000 0 C3_0 C 0.0143771819 0.5277673130 0.1334853857 C3 -0.3694294000 2 C7_0 C -0.1496999741 0.7176082288 0.0901394248 C3 -0.1393062000 2 N2_0 N -0.3387439952 0.0409175225 -0.0367538596 N -0.4826460000 1 N1_0 N 0.0665074658 0.3652286127 0.1509101876 N 0.6580224000 2 C4_0 C 0.0893307874 0.6635505230 0.1393383893 C3 -0.0094750000 2 C6_0 C -0.0750121889 0.8489187183 0.0941725539 C3 -0.1201610000 2 H7_0 H -0.2428409956 0.7415396569 0.0676778690 H 0.1201610000 0 O0_0 O 0.0017350805 0.2378157751 0.1372991880 O1 -0.3770620000 2 O1_0 O 0.1744646255 0.3521830285 0.1792241696 O1 -0.3770620000 2 C5_0 C 0.0457454560 0.8237263989 0.1205933364 C3 -0.1201610000 2 H4_0 H 0.1817211805 0.6377129416 0.1578056307 H 0.1201610000 0 H6_0 H -0.1115433996 0.9733988866 0.0748798530 H 0.1201610000 0 H5_0 H 0.1034517309 0.9289041793 0.1243521697 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1069 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.2681111502 _cell_length_b 7.4319726923 _cell_length_c 28.7017076439 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.0965810304 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2974253107 0.7797057787 0.5405932058 S2 -0.0456008000 3 C8_0 C -0.3021191543 0.6021202464 0.5785181594 C3 0.4517458000 2 C11_0 C -0.1507528350 0.7414853882 0.5502993761 C3 0.0995224000 2 N0_0 N -0.3958909151 0.5509272168 0.5903597056 N -0.5066723000 2 C9_0 C -0.1921971710 0.5159525388 0.5977697065 C3 -0.4854364000 2 C1_0 C -0.0899412018 0.8570207022 0.5250568652 C4 -0.1639421000 3 C10_0 C -0.1070853606 0.5980448144 0.5816018556 C3 -0.1193350000 2 C2_0 C -0.5128356434 0.5947824869 0.5693930956 C3 0.4659746000 2 H0_0 H -0.3786574094 0.4674960543 0.6212720997 H 0.3325750000 0 C0_0 C -0.1731313810 0.3568418055 0.6263158350 C2 0.5043514000 1 H1_0 H 0.0016456800 0.8124200916 0.5363296237 H 0.0677642000 0 H2_0 H -0.0885147439 0.9993151094 0.5357568747 H 0.0677642000 0 H3_0 H -0.1317130286 0.8480090002 0.4838872392 H 0.0677642000 0 H8_0 H -0.0181656811 0.5461567105 0.5918611746 H 0.1201610000 0 C3_0 C -0.5917791107 0.5369771270 0.5927001890 C3 -0.3694294000 2 C7_0 C -0.5620513065 0.6961888938 0.5247115182 C3 -0.1393062000 2 N2_0 N -0.1593024159 0.2215063617 0.6487727945 N -0.4826460000 1 N1_0 N -0.5526750302 0.4400302089 0.6393254181 N 0.6580224000 2 C4_0 C -0.7129592501 0.5735606988 0.5706047830 C3 -0.0094750000 2 C6_0 C -0.6811991973 0.7338617875 0.5041303384 C3 -0.1201610000 2 H7_0 H -0.5072972826 0.7435200313 0.5049627195 H 0.1201610000 0 O0_0 O -0.4460107677 0.3894662915 0.6591593279 O1 -0.3770620000 2 O1_0 O -0.6239158856 0.4069075462 0.6596596728 O1 -0.3770620000 2 C5_0 C -0.7580961122 0.6711284803 0.5264982629 C3 -0.1201610000 2 H4_0 H -0.7692938350 0.5201061165 0.5889206430 H 0.1201610000 0 H6_0 H -0.7146756482 0.8115459336 0.4693890047 H 0.1201610000 0 H5_0 H -0.8522862411 0.6961297912 0.5088658026 H 0.1201610000 0 H4_1 H -0.3031370810 0.9657697893 0.6424877389 H 0.1201610000 0 C4_1 C -0.3546002077 0.9200492294 0.6638871794 C3 -0.0094750000 2 C3_1 C -0.4750034147 0.9625461387 0.6454594105 C3 -0.3694294000 2 C5_1 C -0.3040061702 0.8256858225 0.7083198898 C3 -0.1201610000 2 N1_1 N -0.5205522867 1.0570295918 0.5985086050 N 0.6580224000 2 C2_1 C -0.5473218731 0.9122718043 0.6726990009 C3 0.4659746000 2 C6_1 C -0.3733631289 0.7774159313 0.7356922315 C3 -0.1201610000 2 H5_1 H -0.2108110652 0.7920741882 0.7224228460 H 0.1201610000 0 O0_1 O -0.6278279749 1.1051001401 0.5810605689 O1 -0.3770620000 2 O1_1 O -0.4546668797 1.0898121196 0.5754984025 O1 -0.3770620000 2 N0_1 N -0.6645712714 0.9553202105 0.6544801432 N -0.5066723000 2 C7_1 C -0.4916159296 0.8204443283 0.7186284412 C3 -0.1393062000 2 H6_1 H -0.3337427056 0.7095515474 0.7717602571 H 0.1201610000 0 C8_1 C -0.7532492998 0.9052094071 0.6699899291 C3 0.4517458000 2 H0_1 H -0.6870171048 1.0356336603 0.6227536109 H 0.3325750000 0 H7_1 H -0.5407864408 0.7888406674 0.7422015991 H 0.1201610000 0 S0_1 S -0.7543674068 0.7197046407 0.7061177962 S2 -0.0456008000 3 C9_1 C -0.8622808229 0.9937670075 0.6544115513 C3 -0.4854364000 2 C11_1 C -0.8987525468 0.7578119825 0.7003397994 C3 0.0995224000 2 C0_1 C -0.8869757014 1.1484564350 0.6237711178 C2 0.5043514000 1 C10_1 C -0.9440475804 0.9073497579 0.6718106167 C3 -0.1193350000 2 C1_1 C -0.9570181284 0.6328626632 0.7245316230 C4 -0.1639421000 3 N2_1 N -0.9061750684 1.2757015110 0.5977908956 N -0.4826460000 1 H8_1 H -1.0328271438 0.9577630582 0.6631280810 H 0.1201610000 0 H1_1 H -0.9560974004 0.4931490126 0.7120540823 H 0.0677642000 0 H2_1 H -1.0494581863 0.6722156002 0.7138021486 H 0.0677642000 0 H3_1 H -0.9148442669 0.6362346787 0.7657860067 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1070 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 41.5254258456 _cell_length_b 7.2891811241 _cell_length_c 3.9205724679 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9134253122 0.6968904646 0.6671446082 S2 -0.0456008000 3 C8_0 C -0.9035091208 0.4806678362 0.8135952001 C3 0.4517458000 2 C11_0 C -0.9531706089 0.6765605546 0.8004130035 C3 0.0995224000 2 N0_0 N -0.8744442006 0.3931204475 0.7844114868 N -0.5066723000 2 C9_0 C -0.9302835719 0.3979020129 0.9693289580 C3 -0.4854364000 2 C1_0 C -0.9767724062 0.8267977099 0.7379601870 C4 -0.1639421000 3 C10_0 C -0.9582780734 0.5112926695 0.9567190678 C3 -0.1193350000 2 C2_0 C -0.8457121317 0.4456227522 0.6435043172 C3 0.4659746000 2 H0_0 H -0.8731991613 0.2600833098 0.8781557331 H 0.3325750000 0 C0_0 C -0.9286843676 0.2253189537 1.1292079172 C2 0.5043514000 1 H1_0 H -0.9678509371 0.9583575408 0.8355003028 H 0.0677642000 0 H2_0 H -0.9996353989 0.7949543364 0.8655991867 H 0.0677642000 0 H3_0 H -0.9814824876 0.8452167073 0.4644164858 H 0.0677642000 0 H8_0 H -0.9813523026 0.4713018055 1.0647460365 H 0.1201610000 0 C3_0 C -0.8189746169 0.3207045271 0.6419124857 C3 -0.3694294000 2 C7_0 C -0.8405239494 0.6200257271 0.4956656937 C3 -0.1393062000 2 N2_0 N -0.9268471953 0.0832063064 1.2677196712 N -0.4826460000 1 N1_0 N -0.8203574176 0.1423248888 0.7958938581 N 0.6580224000 2 C4_0 C -0.7894131841 0.3720536600 0.4956494450 C3 -0.0094750000 2 C6_0 C -0.8111807436 0.6676677670 0.3532049620 C3 -0.1201610000 2 H7_0 H -0.8597149692 0.7214227946 0.4934512535 H 0.1201610000 0 O0_0 O -0.7957515493 0.0441815514 0.7990272913 O1 -0.3770620000 2 O1_0 O -0.8464083410 0.0878514060 0.9312541407 O1 -0.3770620000 2 C5_0 C -0.7853352847 0.5433901838 0.3522791607 C3 -0.1201610000 2 H4_0 H -0.7699228799 0.2726428849 0.4976117585 H 0.1201610000 0 H6_0 H -0.8084539539 0.8029774744 0.2384876273 H 0.1201610000 0 H5_0 H -0.7621730482 0.5796737015 0.2418404078 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1071 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.4635759261 _cell_length_b 7.1218304950 _cell_length_c 16.4709280387 _cell_angle_alpha 90.0000000000 _cell_angle_beta 124.3249322998 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3145812227 0.0670759607 0.6650036162 S2 -0.0456008000 3 C8_0 C 0.2982375776 0.2120843871 0.5744796027 C3 0.4517458000 2 C11_0 C 0.1569732340 0.1094761311 0.6308131366 C3 0.0995224000 2 N0_0 N 0.3881641148 0.2412672769 0.5527841087 N -0.5066723000 2 C9_0 C 0.1730970731 0.2909299679 0.5197553534 C3 -0.4854364000 2 C1_0 C 0.1086220604 0.0244394957 0.6870738645 C4 -0.1639421000 3 C10_0 C 0.0941862392 0.2295519993 0.5524338182 C3 -0.1193350000 2 C2_0 C 0.5156999464 0.1879072103 0.6011272011 C3 0.4659746000 2 H0_0 H 0.3562700984 0.3048203060 0.4862772253 H 0.3325750000 0 C0_0 C 0.1309749836 0.4203627517 0.4428097386 C2 0.5043514000 1 H1_0 H 0.1788308119 0.0406784943 0.7666292868 H 0.0677642000 0 H2_0 H 0.0892255854 -0.1266949395 0.6727352371 H 0.0677642000 0 H3_0 H 0.0183641535 0.0948047012 0.6665871870 H 0.0677642000 0 H8_0 H -0.0049990511 0.2769361769 0.5199605208 H 0.1201610000 0 C3_0 C 0.5833430247 0.2032206404 0.5540804919 C3 -0.3694294000 2 C7_0 C 0.5864888172 0.1148730241 0.6976443446 C3 -0.1393062000 2 N2_0 N 0.0934863982 0.5302508517 0.3792828625 N -0.4826460000 1 N1_0 N 0.5258458778 0.2865343227 0.4587057885 N 0.6580224000 2 C4_0 C 0.7113090261 0.1370188244 0.6006030426 C3 -0.0094750000 2 C6_0 C 0.7127051506 0.0514724144 0.7420563447 C3 -0.1201610000 2 H7_0 H 0.5430942985 0.1122168169 0.7393621260 H 0.1201610000 0 O0_0 O 0.4120738237 0.3543993270 0.4149528186 O1 -0.3770620000 2 O1_0 O 0.5886749406 0.2922194159 0.4208933464 O1 -0.3770620000 2 C5_0 C 0.7755922501 0.0583162178 0.6932668740 C3 -0.1201610000 2 H4_0 H 0.7579746205 0.1528756895 0.5617360476 H 0.1201610000 0 H6_0 H 0.7640004589 -0.0034618517 0.8167238499 H 0.1201610000 0 H5_0 H 0.8748268030 0.0072020982 0.7294303148 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1072 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.3166560014 _cell_length_b 8.0992233157 _cell_length_c 7.4206263549 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.4077731079 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0493320772 0.4775845276 -0.1133019431 S2 -0.0456008000 3 C8_0 C 0.0731898115 0.6824091824 -0.0941942611 C3 0.4517458000 2 C11_0 C -0.0292572550 0.5238586696 -0.2445344688 C3 0.0995224000 2 N0_0 N 0.1319419770 0.7454004184 0.0046355677 N -0.5066723000 2 C9_0 C 0.0218885110 0.7828952633 -0.1915862550 C3 -0.4854364000 2 C1_0 C -0.0791445026 0.3912043648 -0.3087585160 C4 -0.1639421000 3 C10_0 C -0.0357857261 0.6902347845 -0.2756459566 C3 -0.1193350000 2 C2_0 C 0.1876192384 0.6714413370 0.1056193077 C3 0.4659746000 2 H0_0 H 0.1353845608 0.8729452426 0.0138924566 H 0.3325750000 0 C0_0 C 0.0276325788 0.9555863680 -0.2022543225 C2 0.5043514000 1 H1_0 H -0.0583867822 0.2966624987 -0.3877282347 H 0.0677642000 0 H2_0 H -0.1239241602 0.4460027149 -0.3947745743 H 0.0677642000 0 H3_0 H -0.0948507241 0.3282120047 -0.1930223026 H 0.0677642000 0 H8_0 H -0.0807249165 0.7466473595 -0.3561595577 H 0.1201610000 0 C3_0 C 0.2407099868 0.7705987206 0.2083697015 C3 -0.3694294000 2 C7_0 C 0.1970455782 0.4982335042 0.1159260491 C3 -0.1393062000 2 N2_0 N 0.0333861618 1.0991908545 -0.2100452527 N -0.4826460000 1 N1_0 N 0.2358999506 0.9462520986 0.2237053540 N 0.6580224000 2 C4_0 C 0.3004058355 0.6972573039 0.3022484676 C3 -0.0094750000 2 C6_0 C 0.2558792548 0.4285471963 0.2111428818 C3 -0.1201610000 2 H7_0 H 0.1581577138 0.4160636211 0.0446667001 H 0.1201610000 0 O0_0 O 0.1865910481 1.0220431639 0.1277415027 O1 -0.3770620000 2 O1_0 O 0.2804823331 1.0223980652 0.3325985885 O1 -0.3770620000 2 C5_0 C 0.3088443762 0.5282897556 0.3021018001 C3 -0.1201610000 2 H4_0 H 0.3393344968 0.7783141772 0.3749563759 H 0.1201610000 0 H6_0 H 0.2604279699 0.2944339611 0.2152036278 H 0.1201610000 0 H5_0 H 0.3556097168 0.4734044910 0.3745267794 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1073 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6733242948 _cell_length_b 11.9024400133 _cell_length_c 13.9337213679 _cell_angle_alpha 97.7056376384 _cell_angle_beta 93.1312206377 _cell_angle_gamma 73.5844468339 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9757086724 0.8485359395 0.8303783888 S2 -0.0456008000 3 C8_0 C 0.9388663986 0.8074892004 0.7088249060 C3 0.4517458000 2 C11_0 C 0.9794247796 0.9893978808 0.8116997616 C3 0.0995224000 2 N0_0 N 0.9115352841 0.7025562412 0.6678401134 N -0.5066723000 2 C9_0 C 0.9304767836 0.9014939272 0.6560451311 C3 -0.4854364000 2 C1_0 C 1.0141943436 1.0739570118 0.8945999181 C4 -0.1639421000 3 C10_0 C 0.9534078146 1.0039469331 0.7157634824 C3 -0.1193350000 2 C2_0 C 0.9535507149 0.5938125267 0.6997391412 C3 0.4659746000 2 H0_0 H 0.8535613413 0.7002768995 0.5989305129 H 0.3325750000 0 C0_0 C 0.9117427122 0.8921906543 0.5543695848 C2 0.5043514000 1 H1_0 H 1.0207306726 1.1555575749 0.8685695508 H 0.0677642000 0 H2_0 H 1.1439982901 1.0381529708 0.9320776692 H 0.0677642000 0 H3_0 H 0.9060455618 1.0984100602 0.9484845312 H 0.0677642000 0 H8_0 H 0.9561166348 1.0834636694 0.6861547641 H 0.1201610000 0 C3_0 C 0.9119040690 0.4963623055 0.6400612242 C3 -0.3694294000 2 C7_0 C 1.0406973929 0.5706776991 0.7896418376 C3 -0.1393062000 2 N2_0 N 0.8985409565 0.8836852631 0.4696837707 N -0.4826460000 1 N1_0 N 0.8179139355 0.5082950750 0.5486074773 N 0.6580224000 2 C4_0 C 0.9644308049 0.3825983674 0.6689501630 C3 -0.0094750000 2 C6_0 C 1.0873900809 0.4585866536 0.8178380833 C3 -0.1201610000 2 H7_0 H 1.0788346556 0.6396572651 0.8381619775 H 0.1201610000 0 O0_0 O 0.7864389581 0.4200924569 0.4999998225 O1 -0.3770620000 2 O1_0 O 0.7668986241 0.6093139882 0.5188338817 O1 -0.3770620000 2 C5_0 C 1.0517867495 0.3632875723 0.7570064280 C3 -0.1201610000 2 H4_0 H 0.9357952782 0.3108514494 0.6196196825 H 0.1201610000 0 H6_0 H 1.1563842530 0.4445791181 0.8874835562 H 0.1201610000 0 H5_0 H 1.0947181338 0.2747863438 0.7784409234 H 0.1201610000 0 H4_1 H 0.5042003665 0.9550890231 0.8775589431 H 0.1201610000 0 C4_1 C 0.4880118232 0.8805803382 0.8269142166 C3 -0.0094750000 2 C3_1 C 0.5406734011 0.7683392874 0.8586175077 C3 -0.3694294000 2 C5_1 C 0.4180158650 0.8946860174 0.7343746369 C3 -0.1201610000 2 N1_1 N 0.6120921403 0.7625898120 0.9559395543 N 0.6580224000 2 C2_1 C 0.5215215022 0.6659823825 0.7962995045 C3 0.4659746000 2 C6_1 C 0.3961513734 0.7956498562 0.6730750329 C3 -0.1201610000 2 H5_1 H 0.3771222561 0.9816610622 0.7099588532 H 0.1201610000 0 O0_1 O 0.6859881661 0.6626002115 0.9837193739 O1 -0.3770620000 2 O1_1 O 0.6011548337 0.8559905306 1.0109211976 O1 -0.3770620000 2 N0_1 N 0.5745969365 0.5577497176 0.8284180708 N -0.5066723000 2 C7_1 C 0.4450186557 0.6845937896 0.7030743576 C3 -0.1393062000 2 H6_1 H 0.3380296984 0.8053848851 0.6005096510 H 0.1201610000 0 C8_1 C 0.5597969288 0.4492067395 0.7888264239 C3 0.4517458000 2 H0_1 H 0.6306749169 0.5627936350 0.8976643761 H 0.3325750000 0 H7_1 H 0.4225192741 0.6114962765 0.6529939311 H 0.1201610000 0 S0_1 S 0.4878137963 0.4099696662 0.6729181873 S2 -0.0456008000 3 C9_1 C 0.6094206955 0.3508070331 0.8400358920 C3 -0.4854364000 2 C11_1 C 0.5274484783 0.2629952932 0.6907373956 C3 0.0995224000 2 C0_1 C 0.6797263913 0.3557334074 0.9353687235 C2 0.5043514000 1 C10_1 C 0.5888874721 0.2461220391 0.7831622953 C3 -0.1193350000 2 C1_1 C 0.4972961707 0.1740398469 0.6103424289 C4 -0.1639421000 3 N2_1 N 0.7409564052 0.3599343654 1.0142279368 N -0.4826460000 1 H8_1 H 0.6202735434 0.1611367221 0.8105235908 H 0.1201610000 0 H1_1 H 0.3548296462 0.1933397728 0.5855787094 H 0.0677642000 0 H2_1 H 0.5362275583 0.0864143340 0.6350261750 H 0.0677642000 0 H3_1 H 0.5809008428 0.1690782510 0.5474487768 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1074 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4753841172 _cell_length_b 8.2320903538 _cell_length_c 22.1189600332 _cell_angle_alpha 90.4337980078 _cell_angle_beta 86.6851259953 _cell_angle_gamma 115.3513124311 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8136166597 0.6269518129 0.9381620912 S2 -0.0456008000 3 C8_0 C 0.7592386277 0.4294553647 0.9775469863 C3 0.4517458000 2 C11_0 C 0.8558090595 0.5408684010 0.8696685887 C3 0.0995224000 2 N0_0 N 0.7098509263 0.3963675522 1.0382833222 N -0.5066723000 2 C9_0 C 0.7756078642 0.3012469850 0.9380731145 C3 -0.4854364000 2 C1_0 C 0.9092988909 0.6555271235 0.8135681238 C4 -0.1639421000 3 C10_0 C 0.8298295718 0.3670449875 0.8770297909 C3 -0.1193350000 2 C2_0 C 0.6953374294 0.5033481818 1.0841349311 C3 0.4659746000 2 H0_0 H 0.6784992649 0.2682538936 1.0541323994 H 0.3325750000 0 C0_0 C 0.7484247107 0.1300252626 0.9584781086 C2 0.5043514000 1 H1_0 H 0.9711327061 0.5979364215 0.7778155636 H 0.0677642000 0 H2_0 H 1.0205081989 0.7927978758 0.8213797085 H 0.0677642000 0 H3_0 H 0.7797598342 0.6654961286 0.7958545250 H 0.0677642000 0 H8_0 H 0.8504739469 0.2867341197 0.8403327439 H 0.1201610000 0 C3_0 C 0.6513537516 0.4363460479 1.1455996322 C3 -0.3694294000 2 C7_0 C 0.7216302828 0.6817945878 1.0744656294 C3 -0.1393062000 2 N2_0 N 0.7277580391 -0.0101708251 0.9769990573 N -0.4826460000 1 N1_0 N 0.6215980508 0.2585058580 1.1620178078 N 0.6580224000 2 C4_0 C 0.6375517559 0.5454600124 1.1932841941 C3 -0.0094750000 2 C6_0 C 0.7071610305 0.7866208222 1.1219223530 C3 -0.1201610000 2 H7_0 H 0.7504707159 0.7414643900 1.0292016351 H 0.1201610000 0 O0_0 O 0.6299069855 0.1529718376 1.1209946122 O1 -0.3770620000 2 O1_0 O 0.5892783111 0.2097659954 1.2165284102 O1 -0.3770620000 2 C5_0 C 0.6655880415 0.7195101795 1.1818585697 C3 -0.1201610000 2 H4_0 H 0.6007253308 0.4874242005 1.2388858350 H 0.1201610000 0 H6_0 H 0.7243020511 0.9220682067 1.1119729454 H 0.1201610000 0 H5_0 H 0.6524053107 0.8026247976 1.2187654752 H 0.1201610000 0 H4_1 H 0.7007294724 0.3603232117 0.7293595921 H 0.1201610000 0 C4_1 C 0.7129544806 0.2849989279 0.6900109841 C3 -0.0094750000 2 C3_1 C 0.7238257088 0.3619541331 0.6325894483 C3 -0.3694294000 2 C5_1 C 0.7147001912 0.1189931813 0.6957590669 C3 -0.1201610000 2 N1_1 N 0.7165644600 0.5328787288 0.6315654562 N 0.6580224000 2 C2_1 C 0.7390859050 0.2700793660 0.5785004785 C3 0.4659746000 2 C6_1 C 0.7256024822 0.0255616045 0.6432282554 C3 -0.1201610000 2 H5_1 H 0.7011303870 0.0582920259 0.7403451395 H 0.1201610000 0 O0_1 O 0.6872990161 0.5985395123 0.6803204515 O1 -0.3770620000 2 O1_1 O 0.7396841653 0.6154436459 0.5815978639 O1 -0.3770620000 2 N0_1 N 0.7500600960 0.3470016026 0.5229531304 N -0.5066723000 2 C7_1 C 0.7391589068 0.0997658988 0.5863057579 C3 -0.1393062000 2 H6_1 H 0.7213634678 -0.1081022926 0.6467906688 H 0.1201610000 0 C8_1 C 0.7596809501 0.2885932461 0.4651316837 C3 0.4517458000 2 H0_1 H 0.7447648045 0.4704206974 0.5271963286 H 0.3325750000 0 H7_1 H 0.7478371165 0.0224989738 0.5470996728 H 0.1201610000 0 S0_1 S 0.7859602381 0.0974652986 0.4434942897 S2 -0.0456008000 3 C9_1 C 0.7532222152 0.3851534106 0.4138504612 C3 -0.4854364000 2 C11_1 C 0.7903423756 0.1451497754 0.3668460183 C3 0.0995224000 2 C0_1 C 0.7332178917 0.5474435549 0.4177029375 C2 0.5043514000 1 C10_1 C 0.7703559599 0.3009762554 0.3585641477 C3 -0.1193350000 2 C1_1 C 0.8145746493 0.0247250406 0.3196144108 C4 -0.1639421000 3 N2_1 N 0.7175019344 0.6828485697 0.4214955819 N -0.4826460000 1 H8_1 H 0.7635168787 0.3530863549 0.3141383011 H 0.1201610000 0 H1_1 H 0.7330194043 -0.1174824846 0.3330441636 H 0.0677642000 0 H2_1 H 0.7592942205 0.0491129677 0.2773339116 H 0.0677642000 0 H3_1 H 0.9713265742 0.0516731095 0.3111268741 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1075 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.9761613885 _cell_length_b 16.3143776105 _cell_length_c 10.7555189839 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.7038408835 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8105184765 0.8596695615 0.5823597268 S2 -0.0456008000 3 C8_0 C -0.7698987056 0.9516748204 0.5129829593 C3 0.4517458000 2 C11_0 C -0.8732262404 0.8092832169 0.4373021843 C3 0.0995224000 2 N0_0 N -0.7125304269 1.0244249923 0.5724380638 N -0.5066723000 2 C9_0 C -0.8025790084 0.9425461993 0.3803578444 C3 -0.4854364000 2 C1_0 C -0.9243736823 0.7203885116 0.4333462710 C4 -0.1639421000 3 C10_0 C -0.8618853558 0.8614392200 0.3395346248 C3 -0.1193350000 2 C2_0 C -0.6928443532 1.0491861340 0.6962110655 C3 0.4659746000 2 H0_0 H -0.6885210580 1.0729927853 0.5149479225 H 0.3325750000 0 C0_0 C -0.7799361296 1.0081058688 0.2993660164 C2 0.5043514000 1 H1_0 H -1.0238091671 0.7054907782 0.4973136003 H 0.0677642000 0 H2_0 H -0.7922008568 0.6822399022 0.4603083648 H 0.0677642000 0 H3_0 H -0.9987946006 0.7025651292 0.3372841221 H 0.0677642000 0 H8_0 H -0.8951344867 0.8432747924 0.2401603529 H 0.1201610000 0 C3_0 C -0.6310578182 1.1311840666 0.7318785633 C3 -0.3694294000 2 C7_0 C -0.7331292750 0.9978775270 0.7934838256 C3 -0.1393062000 2 N2_0 N -0.7590859875 1.0636569750 0.2342780208 N -0.4826460000 1 N1_0 N -0.5880850840 1.1902381854 0.6423601405 N 0.6580224000 2 C4_0 C -0.6146415030 1.1585841674 0.8574407119 C3 -0.0094750000 2 C6_0 C -0.7196935215 1.0265708969 0.9160796129 C3 -0.1201610000 2 H7_0 H -0.7795650658 0.9350038908 0.7721504843 H 0.1201610000 0 O0_0 O -0.6235531595 1.1723901918 0.5249852683 O1 -0.3770620000 2 O1_0 O -0.5177909817 1.2577626917 0.6811309508 O1 -0.3770620000 2 C5_0 C -0.6601196803 1.1071945589 0.9494369497 C3 -0.1201610000 2 H4_0 H -0.5705523985 1.2217467425 0.8797695709 H 0.1201610000 0 H6_0 H -0.7561659416 0.9856762837 0.9880335602 H 0.1201610000 0 H5_0 H -0.6488373362 1.1286454963 1.0464594751 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1076 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.1587526092 _cell_length_b 8.1195517300 _cell_length_c 22.6265216635 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.1757347285 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6048310792 0.2120851832 0.5818279219 S2 -0.0456008000 3 C8_0 C 0.6229669728 0.4132774973 0.6046835439 C3 0.4517458000 2 C11_0 C 0.6135403192 0.2618033857 0.5073889863 C3 0.0995224000 2 N0_0 N 0.6239046769 0.4712181991 0.6616996910 N -0.5066723000 2 C9_0 C 0.6360046079 0.5152080418 0.5553887243 C3 -0.4854364000 2 C1_0 C 0.6024907614 0.1315972010 0.4610805564 C4 -0.1639421000 3 C10_0 C 0.6303267467 0.4268568902 0.5007856743 C3 -0.1193350000 2 C2_0 C 0.6273527350 0.3919088582 0.7151490829 C3 0.4659746000 2 H0_0 H 0.6240236652 0.5980547583 0.6672065289 H 0.3325750000 0 C0_0 C 0.6559657298 0.6851954666 0.5597165679 C2 0.5043514000 1 H1_0 H 0.6327365697 0.1765965432 0.4195740372 H 0.0677642000 0 H2_0 H 0.5220958515 0.0995575017 0.4522682971 H 0.0677642000 0 H3_0 H 0.6430703291 0.0188145322 0.4745828647 H 0.0677642000 0 H8_0 H 0.6413708356 0.4859354855 0.4584158783 H 0.1201610000 0 C3_0 C 0.6303723344 0.4853032668 0.7691274162 C3 -0.3694294000 2 C7_0 C 0.6282263367 0.2186045002 0.7210295516 C3 -0.1393062000 2 N2_0 N 0.6734878015 0.8264426382 0.5632720036 N -0.4826460000 1 N1_0 N 0.6274793812 0.6616284398 0.7701422479 N 0.6580224000 2 C4_0 C 0.6359514777 0.4059630558 0.8243626717 C3 -0.0094750000 2 C6_0 C 0.6313273778 0.1430348297 0.7758656431 C3 -0.1201610000 2 H7_0 H 0.6266314647 0.1408051282 0.6819202006 H 0.1201610000 0 O0_0 O 0.6191163592 0.7403923842 0.7217762619 O1 -0.3770620000 2 O1_0 O 0.6330770508 0.7352600511 0.8185751633 O1 -0.3770620000 2 C5_0 C 0.6356897953 0.2364607806 0.8281574885 C3 -0.1201610000 2 H4_0 H 0.6404141324 0.4833220974 0.8635288290 H 0.1201610000 0 H6_0 H 0.6302375986 0.0089248684 0.7779652377 H 0.1201610000 0 H5_0 H 0.6392715943 0.1763293740 0.8711740935 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1077 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4455341472 _cell_length_b 8.1559942488 _cell_length_c 21.1893820775 _cell_angle_alpha 83.1861154120 _cell_angle_beta 87.5987846823 _cell_angle_gamma 108.5230936006 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8358904209 0.0761388628 0.8194689897 S2 -0.0456008000 3 C8_0 C 0.8441581718 0.2892130784 0.7969101665 C3 0.4517458000 2 C11_0 C 0.7310550729 0.0676590780 0.8953267396 C3 0.0995224000 2 N0_0 N 0.9196813323 0.3927336044 0.7401761040 N -0.5066723000 2 C9_0 C 0.7644720061 0.3498387006 0.8467767308 C3 -0.4854364000 2 C1_0 C 0.6868341405 -0.0922536496 0.9431248749 C4 -0.1639421000 3 C10_0 C 0.7009710387 0.2219365385 0.9020866833 C3 -0.1193350000 2 C2_0 C 0.9887675593 0.3587496581 0.6841729947 C3 0.4659746000 2 H0_0 H 0.9178920573 0.5202094412 0.7361336199 H 0.3325750000 0 C0_0 C 0.7518719143 0.5194118004 0.8417814268 C2 0.5043514000 1 H1_0 H 0.6326723095 -0.0669637271 0.9886240323 H 0.0677642000 0 H2_0 H 0.8129827047 -0.1311656272 0.9516788901 H 0.0677642000 0 H3_0 H 0.5803640047 -0.2045160378 0.9276990747 H 0.0677642000 0 H8_0 H 0.6349984809 0.2456278859 0.9453107033 H 0.1201610000 0 C3_0 C 1.0466564897 0.4930792343 0.6299589098 C3 -0.3694294000 2 C7_0 C 1.0042042200 0.1944206764 0.6753614800 C3 -0.1393062000 2 N2_0 N 0.7430242818 0.6611765545 0.8368239185 N -0.4826460000 1 N1_0 N 1.0355632858 0.6648513787 0.6314758092 N 0.6580224000 2 C4_0 C 1.1140152493 0.4595660549 0.5714660863 C3 -0.0094750000 2 C6_0 C 1.0690655359 0.1637252381 0.6172085443 C3 -0.1201610000 2 H7_0 H 0.9621587196 0.0872448641 0.7145003935 H 0.1201610000 0 O0_0 O 0.9863713538 0.7070397487 0.6835476271 O1 -0.3770620000 2 O1_0 O 1.0745662211 0.7708124270 0.5811578415 O1 -0.3770620000 2 C5_0 C 1.1244959094 0.2966671573 0.5646543628 C3 -0.1201610000 2 H4_0 H 1.1550491527 0.5657414135 0.5320561881 H 0.1201610000 0 H6_0 H 1.0748229407 0.0337167574 0.6125824951 H 0.1201610000 0 H5_0 H 1.1716065436 0.2713355087 0.5185428319 H 0.1201610000 0 H6_1 H 1.2042274229 0.0344062085 0.8891564307 H 0.1201610000 0 C6_1 C 1.2139280129 -0.0943274001 0.8845516968 C3 -0.1201610000 2 C5_1 C 1.1564409733 -0.2287459574 0.9366367214 C3 -0.1201610000 2 C7_1 C 1.2859503709 -0.1216888422 0.8269501553 C3 -0.1393062000 2 C4_1 C 1.1745503641 -0.3891310831 0.9299832430 C3 -0.0094750000 2 H5_1 H 1.0990901188 -0.2070929362 0.9819022541 H 0.1201610000 0 C2_1 C 1.3048254822 -0.2847174563 0.8179370803 C3 0.4659746000 2 H7_1 H 1.3296092423 -0.0132658907 0.7882836276 H 0.1201610000 0 C3_1 C 1.2467264578 -0.4200206987 0.8718028205 C3 -0.3694294000 2 H4_1 H 1.1348013828 -0.4961902920 0.9691291148 H 0.1201610000 0 N0_1 N 1.3763734838 -0.3166041664 0.7619446243 N -0.5066723000 2 N1_1 N 1.2581468060 -0.5916545492 0.8699477254 N 0.6580224000 2 C8_1 C 1.4500444029 -0.2120721086 0.7052733580 C3 0.4517458000 2 H0_1 H 1.3804283680 -0.4433351225 0.7657499129 H 0.3325750000 0 O0_1 O 1.3115812746 -0.6316211613 0.8180165625 O1 -0.3770620000 2 O1_1 O 1.2139108353 -0.6997564559 0.9196818190 O1 -0.3770620000 2 S0_1 S 1.4559346982 0.0005535525 0.6833169759 S2 -0.0456008000 3 C9_1 C 1.5299319080 -0.2710853380 0.6549715697 C3 -0.4854364000 2 C11_1 C 1.5609190096 0.0112589714 0.6073297621 C3 0.0995224000 2 C0_1 C 1.5433193571 -0.4403236701 0.6596437684 C2 0.5043514000 1 C10_1 C 1.5922599614 -0.1420294863 0.5999590376 C3 -0.1193350000 2 C1_1 C 1.6065228642 0.1724572477 0.5602103355 C4 -0.1639421000 3 N2_1 N 1.5523416146 -0.5820404172 0.6646583525 N -0.4826460000 1 H8_1 H 1.6593884357 -0.1630703084 0.5564710373 H 0.1201610000 0 H1_1 H 1.4796639077 0.2100628667 0.5512054209 H 0.0677642000 0 H2_1 H 1.7092585555 0.2840004103 0.5774264249 H 0.0677642000 0 H3_1 H 1.6669587695 0.1504373143 0.5151100835 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1078 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 3_1' _symmetry_Int_Tables_number 144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 _cell_length_a 8.2351824300 _cell_length_b 8.2351824300 _cell_length_c 15.3595629122 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1597247806 0.8709799142 -0.8780725860 S2 -0.0456008000 3 C8_0 C -0.3433375385 0.9071378404 -0.8518400999 C3 0.4517458000 2 C11_0 C -0.2125021891 0.8489727144 -0.9880487809 C3 0.0995224000 2 N0_0 N -0.3755631210 0.9506971736 -0.7688499474 N -0.5066723000 2 C9_0 C -0.4392988004 0.9060649968 -0.9270066766 C3 -0.4854364000 2 C1_0 C -0.1026254667 0.8048558685 -1.0509238669 C4 -0.1639421000 3 C10_0 C -0.3625860767 0.8734594318 -1.0041813603 C3 -0.1193350000 2 C2_0 C -0.3800014184 0.8620717687 -0.6924498958 C3 0.4659746000 2 H0_0 H -0.3892789531 1.0672727124 -0.7597330663 H 0.3325750000 0 C0_0 C -0.5999263086 0.9257271716 -0.9250560607 C2 0.5043514000 1 H1_0 H 0.0455300686 0.9150758066 -1.0513838409 H 0.0677642000 0 H2_0 H -0.1608038106 0.7897778827 -1.1165149629 H 0.0677642000 0 H3_0 H -0.1077564375 0.6729587434 -1.0337009706 H 0.0677642000 0 H8_0 H -0.4193069144 0.8646196980 -1.0690989694 H 0.1201610000 0 C3_0 C -0.3917962509 0.9359512360 -0.6098859575 C3 -0.3694294000 2 C7_0 C -0.3782547331 0.6911960413 -0.6915802105 C3 -0.1393062000 2 N2_0 N -0.7347738753 0.9392616624 -0.9233303298 N -0.4826460000 1 N1_0 N -0.3845256183 1.1129088916 -0.6015419702 N 0.6580224000 2 C4_0 C -0.4072813512 0.8378361496 -0.5324887879 C3 -0.0094750000 2 C6_0 C -0.3897769055 0.5987137530 -0.6145565954 C3 -0.1201610000 2 H7_0 H -0.3696359021 0.6298634878 -0.7530101298 H 0.1201610000 0 O0_0 O -0.3766634993 1.2033040746 -0.6696753743 O1 -0.3770620000 2 O1_0 O -0.3834507193 1.1763199642 -0.5276818356 O1 -0.3770620000 2 C5_0 C -0.4053674435 0.6712210364 -0.5341452029 C3 -0.1201610000 2 H4_0 H -0.4185372492 0.8987590662 -0.4717049159 H 0.1201610000 0 H6_0 H -0.3874023199 0.4675591046 -0.6170867240 H 0.1201610000 0 H5_0 H -0.4137619715 0.5978250436 -0.4738057676 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1079 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1429893162 _cell_length_b 34.4061908355 _cell_length_c 10.5137214859 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.8399447920 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0580949838 0.0960881624 0.4572707124 S2 -0.0456008000 3 C8_0 C -0.1823180671 0.0537957422 0.3809863326 C3 0.4517458000 2 C11_0 C -0.0342412528 0.0815790805 0.6211034424 C3 0.0995224000 2 N0_0 N -0.2354304978 0.0432091951 0.2455094774 N -0.5066723000 2 C9_0 C -0.2028265522 0.0294514161 0.4813153020 C3 -0.4854364000 2 C1_0 C 0.0630525113 0.1078107341 0.7416575808 C4 -0.1639421000 3 C10_0 C -0.1166376222 0.0455022171 0.6172386988 C3 -0.1193350000 2 C2_0 C -0.2769098101 0.0662242841 0.1312316133 C3 0.4659746000 2 H0_0 H -0.2411888461 0.0139432037 0.2227454783 H 0.3325750000 0 C0_0 C -0.3016654032 -0.0068202176 0.4481036140 C2 0.5043514000 1 H1_0 H -0.0338121167 0.1330439050 0.7375183748 H 0.0677642000 0 H2_0 H 0.2107743315 0.1187530109 0.7480177516 H 0.0677642000 0 H3_0 H 0.0888772134 0.0914367840 0.8364162781 H 0.0677642000 0 H8_0 H -0.1191060815 0.0306996054 0.7080352359 H 0.1201610000 0 C3_0 C -0.2867802115 0.0502306020 0.0031147752 C3 -0.3694294000 2 C7_0 C -0.3129592508 0.1064891081 0.1336949568 C3 -0.1393062000 2 N2_0 N -0.3852550768 -0.0367650465 0.4184909578 N -0.4826460000 1 N1_0 N -0.2528279333 0.0098370115 -0.0125609410 N 0.6580224000 2 C4_0 C -0.3298743666 0.0739505224 -0.1137203562 C3 -0.0094750000 2 C6_0 C -0.3564927481 0.1293205669 0.0175456065 C3 -0.1201610000 2 H7_0 H -0.3145103338 0.1192805086 0.2279421737 H 0.1201610000 0 O0_0 O -0.2254069805 -0.0012938316 -0.1170002150 O1 -0.3770620000 2 O1_0 O -0.2510528204 -0.0138631715 0.0801353740 O1 -0.3770620000 2 C5_0 C -0.3642321316 0.1132469322 -0.1073387832 C3 -0.1201610000 2 H4_0 H -0.3431276852 0.0603101962 -0.2100911705 H 0.1201610000 0 H6_0 H -0.3915996054 0.1600221580 0.0205816328 H 0.1201610000 0 H5_0 H -0.4012285513 0.1314323057 -0.1986547975 H 0.1201610000 0 H8_1 H -0.0265530770 0.1829139753 0.4582572724 H 0.1201610000 0 C10_1 C -0.0096027347 0.2142028693 0.4738585685 C3 -0.1193350000 2 C9_1 C 0.1268739653 0.2315741333 0.5986999989 C3 -0.4854364000 2 C11_1 C -0.1175475968 0.2407141167 0.3757737190 C3 0.0995224000 2 C0_1 C 0.2554959234 0.2116328171 0.7173764873 C2 0.5043514000 1 C8_1 C 0.1208576619 0.2723963444 0.5944677930 C3 0.4517458000 2 S0_1 S -0.0536280995 0.2879529835 0.4367196621 S2 -0.0456008000 3 C1_1 C -0.2710764747 0.2337453519 0.2337121346 C4 -0.1639421000 3 N2_1 N 0.3652824909 0.1969179213 0.8196522016 N -0.4826460000 1 N0_1 N 0.2335951440 0.2945126631 0.7065195937 N -0.5066723000 2 H1_1 H -0.2196317031 0.2438283544 0.1535483088 H 0.0677642000 0 H2_1 H -0.4137829903 0.2490895013 0.2150109709 H 0.0677642000 0 H3_1 H -0.3028562469 0.2024963360 0.2189889664 H 0.0677642000 0 C2_1 C 0.2625539788 0.3337784271 0.7256400642 C3 0.4659746000 2 H0_1 H 0.3140715712 0.2796070763 0.7974220975 H 0.3325750000 0 C3_1 C 0.3840382606 0.3489081836 0.8601240553 C3 -0.3694294000 2 C7_1 C 0.1789012899 0.3611545979 0.6183831186 C3 -0.1393062000 2 N1_1 N 0.4922066468 0.3241871191 0.9758103796 N 0.6580224000 2 C4_1 C 0.4039031187 0.3891754297 0.8838633951 C3 -0.0094750000 2 C6_1 C 0.2046700832 0.4007007096 0.6435552857 C3 -0.1201610000 2 H7_1 H 0.0947524988 0.3511207286 0.5134915223 H 0.1201610000 0 O0_1 O 0.6036854696 0.3390109667 1.0879444034 O1 -0.3770620000 2 O1_1 O 0.4739081118 0.2876378210 0.9611193658 O1 -0.3770620000 2 C5_1 C 0.3130765127 0.4150407184 0.7770582841 C3 -0.1201610000 2 H4_1 H 0.4907791783 0.3994984735 0.9879758250 H 0.1201610000 0 H6_1 H 0.1405769131 0.4211783614 0.5585475418 H 0.1201610000 0 H5_1 H 0.3279994604 0.4461816703 0.7957916200 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1080 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.8057921014 _cell_length_b 3.9223827408 _cell_length_c 14.8856997912 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.8308211344 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4771766932 1.4514452389 -0.7329784746 S2 -0.0456008000 3 C8_0 C 0.4562540805 1.5723220323 -0.8445590321 C3 0.4517458000 2 C11_0 C 0.5559591482 1.6032854109 -0.7291662364 C3 0.0995224000 2 N0_0 N 0.3983812263 1.5178203657 -0.8987328795 N -0.5066723000 2 C9_0 C 0.5088859986 1.7331308594 -0.8768776083 C3 -0.4854364000 2 C1_0 C 0.6034947590 1.5657253371 -0.6453657225 C4 -0.1639421000 3 C10_0 C 0.5650213384 1.7474585439 -0.8102417623 C3 -0.1193350000 2 C2_0 C 0.3422806549 1.3623364437 -0.8825526930 C3 0.4659746000 2 H0_0 H 0.3957448852 1.5938638789 -0.9659111663 H 0.3325750000 0 C0_0 C 0.5048297797 1.8654782263 -0.9653243378 C2 0.5043514000 1 H1_0 H 0.5849671399 1.6837482087 -0.5870331416 H 0.0677642000 0 H2_0 H 0.6495075535 1.6881668362 -0.6549833998 H 0.0677642000 0 H3_0 H 0.6133274017 1.2960530467 -0.6289535932 H 0.0677642000 0 H8_0 H 0.6104652319 1.8637399173 -0.8225347606 H 0.1201610000 0 C3_0 C 0.2900310615 1.3158400520 -0.9551277889 C3 -0.3694294000 2 C7_0 C 0.3320401185 1.2421585803 -0.7960483992 C3 -0.1393062000 2 N2_0 N 0.4998142886 1.9775509389 -1.0389289847 N -0.4826460000 1 N1_0 N 0.2920790558 1.4437755482 -1.0448603550 N 0.6580224000 2 C4_0 C 0.2328998483 1.1460342907 -0.9401224240 C3 -0.0094750000 2 C6_0 C 0.2753907506 1.0770663862 -0.7827651624 C3 -0.1201610000 2 H7_0 H 0.3684211414 1.2837036121 -0.7374097502 H 0.1201610000 0 O0_0 O 0.2443183778 1.3989795934 -1.1042453305 O1 -0.3770620000 2 O1_0 O 0.3418990745 1.6041537033 -1.0622522494 O1 -0.3770620000 2 C5_0 C 0.2255798638 1.0236955982 -0.8551646760 C3 -0.1201610000 2 H4_0 H 0.1951234155 1.1153121112 -0.9976430807 H 0.1201610000 0 H6_0 H 0.2697294689 0.9881824527 -0.7149668715 H 0.1201610000 0 H5_0 H 0.1815679741 0.8885680232 -0.8444071720 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1081 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0855672714 _cell_length_b 11.0189887929 _cell_length_c 14.3525434673 _cell_angle_alpha 96.5843486064 _cell_angle_beta 74.5621969762 _cell_angle_gamma 105.5544989054 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6454675009 0.7758307594 0.0949734468 S2 -0.0456008000 3 C8_0 C 0.6429178391 0.6754111345 -0.0066764937 C3 0.4517458000 2 C11_0 C 0.8133087283 0.7253778361 0.1220163905 C3 0.0995224000 2 N0_0 N 0.5375417648 0.6602984392 -0.0698090626 N -0.5066723000 2 C9_0 C 0.7690727406 0.6049615222 -0.0183180858 C3 -0.4854364000 2 C1_0 C 0.8836000331 0.7790770462 0.2079463307 C4 -0.1639421000 3 C10_0 C 0.8640212360 0.6348837722 0.0553766044 C3 -0.1193350000 2 C2_0 C 0.4144132154 0.7205339071 -0.0774253760 C3 0.4659746000 2 H0_0 H 0.5535087172 0.5922669503 -0.1257112809 H 0.3325750000 0 C0_0 C 0.7959920932 0.5158227707 -0.0957399502 C2 0.5043514000 1 H1_0 H 0.7810154577 0.7612382095 0.2759774486 H 0.0677642000 0 H2_0 H 0.9372162663 0.8817618192 0.2063071203 H 0.0677642000 0 H3_0 H 0.9900736379 0.7357657771 0.2095967550 H 0.0677642000 0 H8_0 H 0.9682073452 0.5916664141 0.0587216579 H 0.1201610000 0 C3_0 C 0.3329721269 0.6879586744 -0.1574158458 C3 -0.3694294000 2 C7_0 C 0.3629843138 0.8161276830 -0.0106849652 C3 -0.1393062000 2 N2_0 N 0.8158206499 0.4412687208 -0.1602752950 N -0.4826460000 1 N1_0 N 0.3682058310 0.5892084911 -0.2285236722 N 0.6580224000 2 C4_0 C 0.2155849384 0.7545975115 -0.1703983748 C3 -0.0094750000 2 C6_0 C 0.2456828549 0.8792995327 -0.0245958465 C3 -0.1201610000 2 H7_0 H 0.4140066836 0.8423839054 0.0535970836 H 0.1201610000 0 O0_0 O 0.2915988615 0.5644496809 -0.2955767929 O1 -0.3770620000 2 O1_0 O 0.4767099915 0.5282357670 -0.2214190268 O1 -0.3770620000 2 C5_0 C 0.1728708398 0.8505551537 -0.1054263021 C3 -0.1201610000 2 H4_0 H 0.1617489637 0.7279006010 -0.2336376511 H 0.1201610000 0 H6_0 H 0.2119440570 0.9531185589 0.0287778427 H 0.1201610000 0 H5_0 H 0.0838295481 0.9029748998 -0.1168820850 H 0.1201610000 0 H6_1 H 0.4167240795 0.6384754748 0.3087962839 H 0.1201610000 0 C6_1 C 0.3830764610 0.7058214545 0.3680400950 C3 -0.1201610000 2 C5_1 C 0.2543092195 0.7700845753 0.3687915250 C3 -0.1201610000 2 C7_1 C 0.4689130626 0.7256340886 0.4421151148 C3 -0.1393062000 2 C4_1 C 0.2136089925 0.8546752436 0.4447776802 C3 -0.0094750000 2 H5_1 H 0.1888525877 0.7534668628 0.3097511936 H 0.1201610000 0 C2_1 C 0.4316961378 0.8116004528 0.5210703796 C3 0.4659746000 2 H7_1 H 0.5681165723 0.6739545218 0.4378306224 H 0.1201610000 0 C3_1 C 0.2996470991 0.8765205954 0.5205905027 C3 -0.3694294000 2 H4_1 H 0.1143717241 0.9061719643 0.4482629131 H 0.1201610000 0 N0_1 N 0.5169741444 0.8358461328 0.5944730010 N -0.5066723000 2 N1_1 N 0.2479879600 0.9664390234 0.5961311590 N 0.6580224000 2 C8_1 C 0.6460836188 0.7889878559 0.6120700101 C3 0.4517458000 2 H0_1 H 0.4705487370 0.9017710062 0.6451074966 H 0.3325750000 0 O0_1 O 0.1398790577 1.0245714070 0.5887956909 O1 -0.3770620000 2 O1_1 O 0.3136924485 0.9846964605 0.6691933350 O1 -0.3770620000 2 S0_1 S 0.7278686133 0.6642579951 0.5514147972 S2 -0.0456008000 3 C9_1 C 0.7243131590 0.8341416601 0.6898223304 C3 -0.4854364000 2 C11_1 C 0.8623887093 0.6703125347 0.6291597751 C3 0.0995224000 2 C0_1 C 0.6850809806 0.9354050773 0.7535083865 C2 0.5043514000 1 C10_1 C 0.8454367016 0.7652643676 0.6984706437 C3 -0.1193350000 2 C1_1 C 0.9758831064 0.5800129128 0.6150277234 C4 -0.1639421000 3 N2_1 N 0.6528373923 1.0191018134 0.8071471849 N -0.4826460000 1 H8_1 H 0.9156579795 0.7862470667 0.7556257253 H 0.1201610000 0 H1_1 H 1.0019983624 0.5671865067 0.6838604601 H 0.0677642000 0 H2_1 H 0.9116742949 0.4867550119 0.5884402398 H 0.0677642000 0 H3_1 H 1.1042157951 0.6134070354 0.5633371614 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1082 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 38.3598923977 _cell_length_b 3.9015156335 _cell_length_c 16.2221247313 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.9346544474 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3899110344 0.4737371514 0.5697274877 S2 -0.0456008000 3 C8_0 C 0.3991186806 0.2820840285 0.4797968308 C3 0.4517458000 2 C11_0 C 0.4344285480 0.5188425468 0.6124599820 C3 0.0995224000 2 N0_0 N 0.3750593290 0.1864641674 0.4102924029 N -0.5066723000 2 C9_0 C 0.4357825211 0.2547893517 0.4839455042 C3 -0.4854364000 2 C1_0 C 0.4455446515 0.6666250039 0.6975387985 C4 -0.1639421000 3 C10_0 C 0.4553903842 0.3922624531 0.5593176421 C3 -0.1193350000 2 C2_0 C 0.3400972556 0.1030232894 0.4016618308 C3 0.4659746000 2 H0_0 H 0.3843742968 0.1606343231 0.3544599913 H 0.3325750000 0 C0_0 C 0.4512577273 0.0924075356 0.4215278976 C2 0.5043514000 1 H1_0 H 0.4719972359 0.7792828594 0.7020116798 H 0.0677642000 0 H2_0 H 0.4469757687 0.4694992078 0.7465592266 H 0.0677642000 0 H3_0 H 0.4274237645 0.8671079551 0.7112618239 H 0.0677642000 0 H8_0 H 0.4841308893 0.3870047655 0.5747716240 H 0.1201610000 0 C3_0 C 0.3200815293 0.0155839683 0.3211548722 C3 -0.3694294000 2 C7_0 C 0.3217843347 0.0931776402 0.4703289581 C3 -0.1393062000 2 N2_0 N 0.4641063623 -0.0496973800 0.3706726904 N -0.4826460000 1 N1_0 N 0.3351709022 0.0113682507 0.2461922499 N 0.6580224000 2 C4_0 C 0.2840605220 -0.0714616571 0.3124732106 C3 -0.0094750000 2 C6_0 C 0.2863660839 0.0082213238 0.4599403217 C3 -0.1201610000 2 H7_0 H 0.3358199748 0.1446253015 0.5332879312 H 0.1201610000 0 O0_0 O 0.3677879708 0.0795578814 0.2508082158 O1 -0.3770620000 2 O1_0 O 0.3159885326 -0.0577799269 0.1778343934 O1 -0.3770620000 2 C5_0 C 0.2669230452 -0.0734438381 0.3805841975 C3 -0.1201610000 2 H4_0 H 0.2703597750 -0.1367584972 0.2500815879 H 0.1201610000 0 H6_0 H 0.2737217254 0.0031509103 0.5151628812 H 0.1201610000 0 H5_0 H 0.2389224213 -0.1392428590 0.3725670018 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1083 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.7851398292 _cell_length_b 8.7807849155 _cell_length_c 16.6612920236 _cell_angle_alpha 87.5609288290 _cell_angle_beta 78.2543434410 _cell_angle_gamma 74.2694189575 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6321047478 0.3023536838 0.1510529346 S2 -0.0456008000 3 C8_0 C 0.6849874446 0.3750727299 0.0543998451 C3 0.4517458000 2 C11_0 C 0.5477051968 0.1679351258 0.1153263927 C3 0.0995224000 2 N0_0 N 0.7558839176 0.4962771681 0.0344146567 N -0.5066723000 2 C9_0 C 0.6406257723 0.2938423634 -0.0040152068 C3 -0.4854364000 2 C1_0 C 0.4731619468 0.0627099511 0.1738918900 C4 -0.1639421000 3 C10_0 C 0.5621507254 0.1777895907 0.0321134575 C3 -0.1193350000 2 C2_0 C 0.7945748890 0.5986705381 0.0819008617 C3 0.4659746000 2 H0_0 H 0.7787134449 0.5249357714 -0.0271619295 H 0.3325750000 0 C0_0 C 0.6676829439 0.3247199608 -0.0887121383 C2 0.5043514000 1 H1_0 H 0.5657145420 -0.0320552029 0.1956049634 H 0.0677642000 0 H2_0 H 0.4003965249 0.0079669145 0.1439613627 H 0.0677642000 0 H3_0 H 0.3934241793 0.1291843427 0.2278996936 H 0.0677642000 0 H8_0 H 0.5156552767 0.1073512827 -0.0039546928 H 0.1201610000 0 C3_0 C 0.8548331897 0.7268723953 0.0445922447 C3 -0.3694294000 2 C7_0 C 0.7783180083 0.5859609610 0.1678450585 C3 -0.1393062000 2 N2_0 N 0.6891678370 0.3491817092 -0.1592507924 N -0.4826460000 1 N1_0 N 0.8687750302 0.7592538406 -0.0413611826 N 0.6580224000 2 C4_0 C 0.9012534463 0.8293044462 0.0916352611 C3 -0.0094750000 2 C6_0 C 0.8246346343 0.6880488431 0.2129997201 C3 -0.1201610000 2 H7_0 H 0.7289737489 0.4946860160 0.2004866674 H 0.1201610000 0 O0_0 O 0.9036344414 0.8828914603 -0.0683118856 O1 -0.3770620000 2 O1_0 O 0.8441740829 0.6624248476 -0.0884127605 O1 -0.3770620000 2 C5_0 C 0.8884163112 0.8093714430 0.1751507482 C3 -0.1201610000 2 H4_0 H 0.9479586497 0.9234845997 0.0605202035 H 0.1201610000 0 H6_0 H 0.8109048283 0.6735759546 0.2790654393 H 0.1201610000 0 H5_0 H 0.9266080459 0.8866977076 0.2115137976 H 0.1201610000 0 H2_1 H 0.9137949835 0.2726835518 0.2530120895 H 0.0677642000 0 C1_1 C 1.0079912860 0.1768894788 0.2724253646 C4 -0.1639421000 3 C11_1 C 1.0675398759 0.2280847849 0.3414990594 C3 0.0995224000 2 H1_1 H 0.9559311390 0.0780415961 0.2927719933 H 0.0677642000 0 H3_1 H 1.1035957918 0.1392455298 0.2179503057 H 0.0677642000 0 S0_1 S 1.1439712099 0.3928491664 0.3339242056 S2 -0.0456008000 3 C10_1 C 1.0705988311 0.1611312856 0.4168538024 C3 -0.1193350000 2 C8_1 C 1.1798104124 0.3731101057 0.4328413972 C3 0.4517458000 2 C9_1 C 1.1337024603 0.2412935381 0.4697223706 C3 -0.4854364000 2 H8_1 H 1.0291979344 0.0561602327 0.4342491792 H 0.1201610000 0 N0_1 N 1.2376147287 0.4714545657 0.4732341023 N -0.5066723000 2 C0_1 C 1.1459763954 0.1925996604 0.5503084310 C2 0.5043514000 1 C2_1 C 1.2987796824 0.5971927335 0.4472614547 C3 0.4659746000 2 H0_1 H 1.2377064732 0.4504938185 0.5349527226 H 0.3325750000 0 N2_1 N 1.1547988492 0.1482440549 0.6169913592 N -0.4826460000 1 C3_1 C 1.3512768544 0.6812741773 0.5037398057 C3 -0.3694294000 2 C7_1 C 1.3164876358 0.6493125103 0.3653577626 C3 -0.1393062000 2 N1_1 N 1.3429404734 0.6402960095 0.5887432663 N 0.6580224000 2 C4_1 C 1.4169956173 0.8084786152 0.4774265395 C3 -0.0094750000 2 C6_1 C 1.3815914874 0.7747607389 0.3409955238 C3 -0.1201610000 2 H7_1 H 1.2821039830 0.5902380084 0.3186283182 H 0.1201610000 0 O0_1 O 1.2853326638 0.5260399193 0.6158963991 O1 -0.3770620000 2 O1_1 O 1.3927632147 0.7167353127 0.6340300452 O1 -0.3770620000 2 C5_1 C 1.4327903159 0.8557581671 0.3967444820 C3 -0.1201610000 2 H4_1 H 1.4546104569 0.8670564406 0.5231346341 H 0.1201610000 0 H6_1 H 1.3931349471 0.8080400040 0.2767502268 H 0.1201610000 0 H5_1 H 1.4859553630 0.9529619895 0.3767237538 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1084 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 20.6995569931 _cell_length_b 3.8164130627 _cell_length_c 15.3310864711 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.6956683678 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8251181075 0.0466966951 -0.4514115381 S2 -0.0456008000 3 C8_0 C -0.8043952804 -0.0635338312 -0.5629014972 C3 0.4517458000 2 C11_0 C -0.9063797180 -0.0843285227 -0.4435818190 C3 0.0995224000 2 N0_0 N -0.7448164788 0.0008395269 -0.6182508591 N -0.5066723000 2 C9_0 C -0.8591876609 -0.1996515068 -0.5923801894 C3 -0.4854364000 2 C1_0 C -0.9538808543 -0.0665426394 -0.3570029353 C4 -0.1639421000 3 C10_0 C -0.9167846010 -0.2065587392 -0.5235701891 C3 -0.1193350000 2 C2_0 C -0.6847749972 0.0726417032 -0.5971261276 C3 0.4659746000 2 H0_0 H -0.7442326072 0.0290946467 -0.6854567310 H 0.3325750000 0 C0_0 C -0.8569375199 -0.3208769117 -0.6797066467 C2 0.5043514000 1 H1_0 H -0.9629955232 0.2044483234 -0.3337589858 H 0.0677642000 0 H2_0 H -0.9346687383 -0.2081965314 -0.3051219152 H 0.0677642000 0 H3_0 H -1.0011079573 -0.1829809816 -0.3639197026 H 0.0677642000 0 H8_0 H -0.9640846696 -0.3040636752 -0.5337453658 H 0.1201610000 0 C3_0 C -0.6321697275 0.2156531974 -0.6621597830 C3 -0.3694294000 2 C7_0 C -0.6715559166 0.0089345100 -0.5115694209 C3 -0.1393062000 2 N2_0 N -0.8552859269 -0.4279339827 -0.7517334851 N -0.4826460000 1 N1_0 N -0.6389673209 0.2906173650 -0.7517891468 N 0.6580224000 2 C4_0 C -0.5709924375 0.2921773024 -0.6400496942 C3 -0.0094750000 2 C6_0 C -0.6107271500 0.0835183683 -0.4914447334 C3 -0.1201610000 2 H7_0 H -0.7088649664 -0.1124967506 -0.4606659714 H 0.1201610000 0 O0_0 O -0.6900073450 0.1880571362 -0.7781184726 O1 -0.3770620000 2 O1_0 O -0.5943203819 0.4544193698 -0.8017877631 O1 -0.3770620000 2 C5_0 C -0.5599491655 0.2268016507 -0.5556855503 C3 -0.1201610000 2 H4_0 H -0.5325707861 0.4041888999 -0.6907854960 H 0.1201610000 0 H6_0 H -0.6029183792 0.0261943547 -0.4247083683 H 0.1201610000 0 H5_0 H -0.5119179241 0.2837703039 -0.5403125463 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1085 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 3_1 2 1' _symmetry_Int_Tables_number 152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 y,x,-z 5 x-y,-y,-z+2/3 6 -x,-x+y,-z+1/3 _cell_length_a 8.0107267502 _cell_length_b 8.0107267502 _cell_length_c 33.0785116913 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0343668009 0.7742757787 -0.5245356016 S2 -0.0456008000 3 C8_0 C 0.1498992024 0.6808532856 -0.5530563886 C3 0.4517458000 2 C11_0 C 0.1069811900 0.7222746851 -0.4789953214 C3 0.0995224000 2 N0_0 N 0.1633423060 0.6861654094 -0.5945498564 N -0.5066723000 2 C9_0 C 0.2434604175 0.6145000578 -0.5274281055 C3 -0.4854364000 2 C1_0 C 0.0443420522 0.7669355304 -0.4399796451 C4 -0.1639421000 3 C10_0 C 0.2173645738 0.6385487900 -0.4854300324 C3 -0.1193350000 2 C2_0 C 0.0432912613 0.6994185114 -0.6223049022 C3 0.4659746000 2 H0_0 H 0.2833431646 0.6935152648 -0.6078101639 H 0.3325750000 0 C0_0 C 0.3543886135 0.5366199083 -0.5425730824 C2 0.5043514000 1 H1_0 H 0.1111310023 0.9234073700 -0.4352180483 H 0.0677642000 0 H2_0 H 0.0849747551 0.7047282289 -0.4149135007 H 0.0677642000 0 H3_0 H -0.1125371073 0.7069739916 -0.4389277799 H 0.0677642000 0 H8_0 H 0.2764951101 0.5907256230 -0.4613698804 H 0.1201610000 0 C3_0 C 0.0996804604 0.7489701242 -0.6635784792 C3 -0.3694294000 2 C7_0 C -0.1421159403 0.6638246995 -0.6115988225 C3 -0.1393062000 2 N2_0 N 0.4483215925 0.4754807671 -0.5560443418 N -0.4826460000 1 N1_0 N 0.2819993220 0.7828226066 -0.6786283930 N 0.6580224000 2 C4_0 C -0.0216668715 0.7701476084 -0.6912966873 C3 -0.0094750000 2 C6_0 C -0.2591514389 0.6856207461 -0.6392406983 C3 -0.1201610000 2 H7_0 H -0.1980168250 0.6122766977 -0.5814075964 H 0.1201610000 0 O0_0 O 0.3862030807 0.7437918736 -0.6563198066 O1 -0.3770620000 2 O1_0 O 0.3338476236 0.8500367117 -0.7132678451 O1 -0.3770620000 2 C5_0 C -0.1991126972 0.7415011748 -0.6792570735 C3 -0.1201610000 2 H4_0 H 0.0293676144 0.8074098020 -0.7222549834 H 0.1201610000 0 H6_0 H -0.4015606192 0.6551864939 -0.6297425651 H 0.1201610000 0 H5_0 H -0.2933950723 0.7588998116 -0.7003605831 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1086 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.5442520152 _cell_length_b 12.1925806726 _cell_length_c 15.0294769730 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.6246176665 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7531988757 0.2374025253 -0.6263209675 S2 -0.0456008000 3 C8_0 C -0.7522609198 0.1509333053 -0.7174644268 C3 0.4517458000 2 C11_0 C -0.7549059437 0.3549398417 -0.6921382903 C3 0.0995224000 2 N0_0 N -0.7498256374 0.0385497224 -0.7178851176 N -0.5066723000 2 C9_0 C -0.7534779551 0.2122763986 -0.7964618331 C3 -0.4854364000 2 C1_0 C -0.7558175596 0.4664737529 -0.6517243028 C4 -0.1639421000 3 C10_0 C -0.7548854570 0.3276804993 -0.7804556745 C3 -0.1193350000 2 C2_0 C -0.7489686092 -0.0382081009 -0.6513297227 C3 0.4659746000 2 H0_0 H -0.7483194172 0.0010815676 -0.7799409996 H 0.3325750000 0 C0_0 C -0.7521387055 0.1628276806 -0.8809939659 C2 0.5043514000 1 H1_0 H -0.6199450354 0.4801438661 -0.6095752225 H 0.0677642000 0 H2_0 H -0.8893346052 0.4787398031 -0.6091947640 H 0.0677642000 0 H3_0 H -0.7586184531 0.5276427866 -0.7053252986 H 0.0677642000 0 H8_0 H -0.7557840129 0.3883018321 -0.8335938161 H 0.1201610000 0 C3_0 C -0.7460706282 -0.1528644900 -0.6731376877 C3 -0.3694294000 2 C7_0 C -0.7510028017 -0.0112248306 -0.5598750426 C3 -0.1393062000 2 N2_0 N -0.7507282748 0.1193683805 -0.9505154433 N -0.4826460000 1 N1_0 N -0.7450617097 -0.1920794091 -0.7633376222 N 0.6580224000 2 C4_0 C -0.7448282160 -0.2327355887 -0.6058574786 C3 -0.0094750000 2 C6_0 C -0.7498880930 -0.0917540977 -0.4948245078 C3 -0.1201610000 2 H7_0 H -0.7534676901 0.0744437458 -0.5398283535 H 0.1201610000 0 O0_0 O -0.7440926312 -0.2926853500 -0.7777270968 O1 -0.3770620000 2 O1_0 O -0.7455566059 -0.1236908208 -0.8269387595 O1 -0.3770620000 2 C5_0 C -0.7466954026 -0.2035432250 -0.5170322998 C3 -0.1201610000 2 H4_0 H -0.7424457245 -0.3182965950 -0.6258919185 H 0.1201610000 0 H6_0 H -0.7514480427 -0.0682549006 -0.4248221215 H 0.1201610000 0 H5_0 H -0.7459002359 -0.2659387334 -0.4652013217 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1087 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8583665778 _cell_length_b 16.0864685895 _cell_length_c 19.4645590606 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.1401328427 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7619521754 0.4194986081 -0.2202141232 S2 -0.0456008000 3 C8_0 C -0.8338009749 0.3159828677 -0.2377539837 C3 0.4517458000 2 C11_0 C -0.6452311937 0.3981080486 -0.1380981078 C3 0.0995224000 2 N0_0 N -0.9244084018 0.2826543041 -0.2983496098 N -0.5066723000 2 C9_0 C -0.7677511454 0.2665850872 -0.1810865236 C3 -0.4854364000 2 C1_0 C -0.5538446792 0.4664836219 -0.0917051907 C4 -0.1639421000 3 C10_0 C -0.6601893545 0.3145059818 -0.1253225590 C3 -0.1193350000 2 C2_0 C -1.0260052671 0.3183730913 -0.3568701358 C3 0.4659746000 2 H0_0 H -0.9095945892 0.2184528011 -0.3031774517 H 0.3325750000 0 C0_0 C -0.8098134564 0.1794720606 -0.1797992790 C2 0.5043514000 1 H1_0 H -0.4323693431 0.4399230951 -0.0481627447 H 0.0677642000 0 H2_0 H -0.7857835252 0.5013903031 -0.0708203059 H 0.0677642000 0 H3_0 H -0.3727311046 0.5114838505 -0.1182599631 H 0.0677642000 0 H8_0 H -0.6009361301 0.2876431021 -0.0766925053 H 0.1201610000 0 C3_0 C -1.0734077652 0.2679070693 -0.4160172954 C3 -0.3694294000 2 C7_0 C -1.0905754139 0.4044439599 -0.3630095784 C3 -0.1393062000 2 N2_0 N -0.8487010427 0.1072276979 -0.1785301584 N -0.4826460000 1 N1_0 N -1.0175517293 0.1797597768 -0.4171447820 N 0.6580224000 2 C4_0 C -1.1725528115 0.3036968179 -0.4769570531 C3 -0.0094750000 2 C6_0 C -1.1938586880 0.4378845137 -0.4231116392 C3 -0.1201610000 2 H7_0 H -1.0663914601 0.4464989954 -0.3200226436 H 0.1201610000 0 O0_0 O -0.9403073064 0.1435258165 -0.3627469611 O1 -0.3770620000 2 O1_0 O -1.0446343022 0.1403919420 -0.4714839165 O1 -0.3770620000 2 C5_0 C -1.2330733128 0.3879824420 -0.4810922031 C3 -0.1201610000 2 H4_0 H -1.1974253954 0.2624682378 -0.5204172686 H 0.1201610000 0 H6_0 H -1.2437290120 0.5045178276 -0.4240102418 H 0.1201610000 0 H5_0 H -1.3095161782 0.4146844943 -0.5286792373 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1088 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3051580347 _cell_length_b 8.6783278211 _cell_length_c 8.9891616672 _cell_angle_alpha 85.6259579005 _cell_angle_beta 108.4474248184 _cell_angle_gamma 96.0141533273 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6603350180 0.9956704881 0.2837860476 S2 -0.0456008000 3 C8_0 C 0.8398196755 0.8941204526 0.3399280855 C3 0.4517458000 2 C11_0 C 0.7240696416 1.1070591759 0.1401961217 C3 0.0995224000 2 N0_0 N 0.8798014752 0.7800631139 0.4562275267 N -0.5066723000 2 C9_0 C 0.9476344712 0.9492134479 0.2508996078 C3 -0.4854364000 2 C1_0 C 0.6139891970 1.2257628582 0.0413170659 C4 -0.1639421000 3 C10_0 C 0.8792268598 1.0695306044 0.1377704660 C3 -0.1193350000 2 C2_0 C 0.7899537459 0.7070416668 0.5496433178 C3 0.4659746000 2 H0_0 H 0.9996142236 0.7402547928 0.4839415691 H 0.3325750000 0 C0_0 C 1.1070572042 0.8922940235 0.2748152160 C2 0.5043514000 1 H1_0 H 0.6307377798 1.2367367897 -0.0754919433 H 0.0677642000 0 H2_0 H 0.6478266247 1.3398707926 0.0937017200 H 0.0677642000 0 H3_0 H 0.4785377585 1.1939366619 0.0265177880 H 0.0677642000 0 H8_0 H 0.9441131774 1.1254292647 0.0575472646 H 0.1201610000 0 C3_0 C 0.8690583835 0.6001922726 0.6751031349 C3 -0.3694294000 2 C7_0 C 0.6187706684 0.7312388555 0.5292498616 C3 -0.1393062000 2 N2_0 N 1.2404086616 0.8455740049 0.2967537855 N -0.4826460000 1 N1_0 N 1.0385827619 0.5581716031 0.7036114267 N 0.6580224000 2 C4_0 C 0.7808800139 0.5301706422 0.7763018896 C3 -0.0094750000 2 C6_0 C 0.5333247648 0.6585912186 0.6282636770 C3 -0.1201610000 2 H7_0 H 0.5474813899 0.8038801399 0.4317064084 H 0.1201610000 0 O0_0 O 1.1019963406 0.4670392116 0.8162630724 O1 -0.3770620000 2 O1_0 O 1.1225300215 0.6144071471 0.6129071713 O1 -0.3770620000 2 C5_0 C 0.6145893804 0.5594143384 0.7542820893 C3 -0.1201610000 2 H4_0 H 0.8475344103 0.4518477494 0.8704835878 H 0.1201610000 0 H6_0 H 0.3998374233 0.6772910829 0.6054428236 H 0.1201610000 0 H5_0 H 0.5460568224 0.5034759504 0.8316494795 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1089 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8492480424 _cell_length_b 11.3468387143 _cell_length_c 15.5705539438 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.3270732879 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7858050988 0.8859898401 -0.0527584025 S2 -0.0456008000 3 C8_0 C -0.8073260767 0.9673727437 0.0455400701 C3 0.4517458000 2 C11_0 C -0.9304231491 0.7723397948 0.0195398695 C3 0.0995224000 2 N0_0 N -0.7258878323 1.0744097563 0.0443742484 N -0.5066723000 2 C9_0 C -0.9243645156 0.9067627413 0.1317403477 C3 -0.4854364000 2 C1_0 C -0.9674671812 0.6660231150 -0.0254813387 C4 -0.1639421000 3 C10_0 C -0.9924157012 0.7966282192 0.1154452875 C3 -0.1193350000 2 C2_0 C -0.6167178201 1.1502386378 -0.0293631136 C3 0.4659746000 2 H0_0 H -0.7506253931 1.1085764826 0.1110879195 H 0.3325750000 0 C0_0 C -0.9673948356 0.9533414509 0.2235837305 C2 0.5043514000 1 H1_0 H -0.8391845344 0.6095463808 -0.0599899072 H 0.0677642000 0 H2_0 H -1.0103966917 0.6880254094 -0.0813994516 H 0.0677642000 0 H3_0 H -1.0827838712 0.6138792694 0.0309132197 H 0.0677642000 0 H8_0 H -1.0843869442 0.7380333151 0.1738726602 H 0.1201610000 0 C3_0 C -0.5474489322 1.2581972719 -0.0084450166 C3 -0.3694294000 2 C7_0 C -0.5664122428 1.1285131431 -0.1275002856 C3 -0.1393062000 2 N2_0 N -0.9999069734 0.9953944401 0.2984009592 N -0.4826460000 1 N1_0 N -0.5898779424 1.2918942370 0.0881390584 N 0.6580224000 2 C4_0 C -0.4328208353 1.3361353929 -0.0831671378 C3 -0.0094750000 2 C6_0 C -0.4560949114 1.2075223777 -0.1998760487 C3 -0.1201610000 2 H7_0 H -0.6173400304 1.0493905311 -0.1476147089 H 0.1201610000 0 O0_0 O -0.7005735838 1.2273921646 0.1587549369 O1 -0.3770620000 2 O1_0 O -0.5173307795 1.3831878978 0.1017121990 O1 -0.3770620000 2 C5_0 C -0.3877568050 1.3117866094 -0.1782220642 C3 -0.1201610000 2 H4_0 H -0.3809027083 1.4158943478 -0.0644909294 H 0.1201610000 0 H6_0 H -0.4253902957 1.1868657432 -0.2740229352 H 0.1201610000 0 H5_0 H -0.2993268585 1.3736015390 -0.2349220563 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1090 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 38.1629673745 _cell_length_b 3.9406843810 _cell_length_c 16.0382299288 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.8100042456 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3910399656 -0.1136858342 -0.9416810284 S2 -0.0456008000 3 C8_0 C -0.4004855253 -0.2924897274 -0.8422789405 C3 0.4517458000 2 C11_0 C -0.4353526207 -0.0252868519 -0.9451983428 C3 0.0995224000 2 N0_0 N -0.3762836562 -0.4028763850 -0.7928098518 N -0.5066723000 2 C9_0 C -0.4371376960 -0.2864563227 -0.8140256237 C3 -0.4854364000 2 C1_0 C -0.4459860817 0.1353347881 -1.0213931063 C4 -0.1639421000 3 C10_0 C -0.4564967899 -0.1297797448 -0.8727150340 C3 -0.1193350000 2 C2_0 C -0.3427353294 -0.5291940788 -0.8142085206 C3 0.4659746000 2 H0_0 H -0.3843291544 -0.4019166125 -0.7281390995 H 0.3325750000 0 C0_0 C -0.4528058157 -0.4414264101 -0.7379218292 C2 0.5043514000 1 H1_0 H -0.4487240921 -0.0531628267 -1.0705562635 H 0.0677642000 0 H2_0 H -0.4267608466 0.3267235572 -1.0492052746 H 0.0677642000 0 H3_0 H -0.4717769406 0.2607181233 -1.0039506574 H 0.0677642000 0 H8_0 H -0.4851614743 -0.0981223477 -0.8613191677 H 0.1201610000 0 C3_0 C -0.3222376203 -0.6247667064 -0.7502130355 C3 -0.3694294000 2 C7_0 C -0.3266601156 -0.5787135410 -0.8991735816 C3 -0.1393062000 2 N2_0 N -0.4656870810 -0.5797344759 -0.6759359050 N -0.4826460000 1 N1_0 N -0.3345550713 -0.5742298941 -0.6618822725 N 0.6580224000 2 C4_0 C -0.2883737636 -0.7710276988 -0.7724244522 C3 -0.0094750000 2 C6_0 C -0.2934210240 -0.7230545887 -0.9192283776 C3 -0.1201610000 2 H7_0 H -0.3408336895 -0.5091559492 -0.9503295266 H 0.1201610000 0 O0_0 O -0.3144681902 -0.6407772326 -0.6096828718 O1 -0.3770620000 2 O1_0 O -0.3655989890 -0.4587294156 -0.6382977411 O1 -0.3770620000 2 C5_0 C -0.2738482322 -0.8217829884 -0.8559648487 C3 -0.1201610000 2 H4_0 H -0.2742654219 -0.8446305872 -0.7214398888 H 0.1201610000 0 H6_0 H -0.2829028062 -0.7646542074 -0.9857102339 H 0.1201610000 0 H5_0 H -0.2477630278 -0.9387406486 -0.8721799456 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1091 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.3737171009 _cell_length_b 43.8997991886 _cell_length_c 8.3659204315 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.7345390771 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4219884477 0.3384574671 0.1142948970 S2 -0.0456008000 3 C8_0 C -0.3637768183 0.3588695414 -0.0902821670 C3 0.4517458000 2 C11_0 C -0.4589970293 0.3049073736 0.0301888473 C3 0.0995224000 2 N0_0 N -0.3162389831 0.3891365992 -0.1278698832 N -0.5066723000 2 C9_0 C -0.3757261551 0.3398954275 -0.2181122772 C3 -0.4854364000 2 C1_0 C -0.5145723374 0.2764433650 0.1492409898 C4 -0.1639421000 3 C10_0 C -0.4281341083 0.3092421822 -0.1479659199 C3 -0.1193350000 2 C2_0 C -0.2854898771 0.4107389434 -0.0306107842 C3 0.4659746000 2 H0_0 H -0.2934167656 0.3979051939 -0.2546766707 H 0.3325750000 0 C0_0 C -0.3450248540 0.3507272942 -0.3926296913 C2 0.5043514000 1 H1_0 H -0.6567602947 0.2788382451 0.2964401617 H 0.0677642000 0 H2_0 H -0.4015912781 0.2702922050 0.1715425379 H 0.0677642000 0 H3_0 H -0.5284301922 0.2577176020 0.0711070686 H 0.0677642000 0 H8_0 H -0.4413335049 0.2911666736 -0.2285801593 H 0.1201610000 0 C3_0 C -0.2191965611 0.4406967702 -0.1128845930 C3 -0.3694294000 2 C7_0 C -0.3133567552 0.4050435486 0.1503922656 C3 -0.1393062000 2 N2_0 N -0.3220711355 0.3601024723 -0.5360123627 N -0.4826460000 1 N1_0 N -0.1783143773 0.4492388515 -0.2990539828 N 0.6580224000 2 C4_0 C -0.1899992085 0.4631994075 -0.0128624343 C3 -0.0094750000 2 C6_0 C -0.2839778762 0.4274984038 0.2465210206 C3 -0.1201610000 2 H7_0 H -0.3579831720 0.3827170495 0.2196876480 H 0.1201610000 0 O0_0 O -0.0879396387 0.4735239782 -0.3802954987 O1 -0.3770620000 2 O1_0 O -0.2357923028 0.4320897908 -0.3775097140 O1 -0.3770620000 2 C5_0 C -0.2241487987 0.4569240324 0.1668703882 C3 -0.1201610000 2 H4_0 H -0.1405357084 0.4856490175 -0.0798401873 H 0.1201610000 0 H6_0 H -0.3058472957 0.4218164215 0.3849260815 H 0.1201610000 0 H5_0 H -0.2004755692 0.4745635824 0.2421632368 H 0.1201610000 0 H6_1 H -0.8813099712 0.3328316448 0.5886231568 H 0.1201610000 0 C6_1 C -0.8958784643 0.3267098561 0.7227821108 C3 -0.1201610000 2 C5_1 C -0.9452161662 0.2967883561 0.7954680085 C3 -0.1201610000 2 C7_1 C -0.8678205641 0.3489651486 0.8206482035 C3 -0.1393062000 2 C4_1 C -0.9669490089 0.2896595478 0.9681870534 C3 -0.0094750000 2 H5_1 H -0.9688817953 0.2796417945 0.7177705296 H 0.1201610000 0 C2_1 C -0.8870847393 0.3426418379 0.9967344449 C3 0.4659746000 2 H7_1 H -0.8322881431 0.3717161562 0.7573097863 H 0.1201610000 0 C3_1 C -0.9393181165 0.3119916116 1.0703961727 C3 -0.3694294000 2 H4_1 H -1.0047003087 0.2667634542 1.0299286919 H 0.1201610000 0 N0_1 N -0.8580813170 0.3643250401 1.0948385231 N -0.5066723000 2 N1_1 N -0.9639042487 0.3022690360 1.2474551354 N 0.6580224000 2 C8_1 C -0.8096712976 0.3945518365 1.0563887230 C3 0.4517458000 2 H0_1 H -0.8804887644 0.3555416635 1.2214467045 H 0.3325750000 0 O0_1 O -1.0171788563 0.2755098056 1.3077560439 O1 -0.3770620000 2 O1_1 O -0.9293209733 0.3209849540 1.3390975175 O1 -0.3770620000 2 S0_1 S -0.7500010183 0.4150425147 0.8512812019 S2 -0.0456008000 3 C9_1 C -0.7958523785 0.4134295835 1.1832749180 C3 -0.4854364000 2 C11_1 C -0.7104071412 0.4485094783 0.9343589041 C3 0.0995224000 2 C0_1 C -0.8265285976 0.4025777541 1.3576987649 C2 0.5043514000 1 C10_1 C -0.7409807524 0.4439893029 1.1122221947 C3 -0.1193350000 2 C1_1 C -0.6538109085 0.4770170099 0.8148520400 C4 -0.1639421000 3 N2_1 N -0.8500105794 0.3931875022 1.5012783788 N -0.4826460000 1 H8_1 H -0.7270726716 0.4617701686 1.1938069682 H 0.1201610000 0 H1_1 H -0.6378111363 0.4957576580 0.8912732102 H 0.0677642000 0 H2_1 H -0.7676113486 0.4836749672 0.7947749931 H 0.0677642000 0 H3_1 H -0.5124121682 0.4744430084 0.6672042695 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1092 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9668404657 _cell_length_b 7.2114136245 _cell_length_c 42.1943428443 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.6988569417 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3884980585 0.5230327859 -0.3401464891 S2 -0.0456008000 3 C8_0 C -0.5264219848 0.3072646356 -0.3503928384 C3 0.4517458000 2 C11_0 C -0.5791904192 0.4996209546 -0.3002723468 C3 0.0995224000 2 N0_0 N -0.4579671984 0.2220994959 -0.3797508429 N -0.5066723000 2 C9_0 C -0.7230406876 0.2226303143 -0.3236142677 C3 -0.4854364000 2 C1_0 C -0.5436989485 0.6463720420 -0.2761631721 C4 -0.1639421000 3 C10_0 C -0.7479673115 0.3341408678 -0.2954113989 C3 -0.1193350000 2 C2_0 C -0.2703046547 0.2764431717 -0.4084212619 C3 0.4659746000 2 H0_0 H -0.5570243100 0.0898666793 -0.3814218221 H 0.3325750000 0 C0_0 C -0.8799004221 0.0484194256 -0.3248893014 C2 0.5043514000 1 H1_0 H -0.6749046587 0.7750409230 -0.2810445826 H 0.0677642000 0 H2_0 H -0.2746448871 0.6825590901 -0.2764263627 H 0.0677642000 0 H3_0 H -0.6505351109 0.5958317177 -0.2520784505 H 0.0677642000 0 H8_0 H -0.8884497544 0.2916247506 -0.2722815980 H 0.1201610000 0 C3_0 C -0.2346094959 0.1542678686 -0.4356371285 C3 -0.3694294000 2 C7_0 C -0.1054538545 0.4504562434 -0.4130764568 C3 -0.1393062000 2 N2_0 N -1.0142238969 -0.0955576713 -0.3261045347 N -0.4826460000 1 N1_0 N -0.3989312099 -0.0232563062 -0.4348247919 N 0.6580224000 2 C4_0 C -0.0399746030 0.2072230421 -0.4650551664 C3 -0.0094750000 2 C6_0 C 0.0864798067 0.4995386038 -0.4422566970 C3 -0.1201610000 2 H7_0 H -0.1275525043 0.5502261436 -0.3935420739 H 0.1201610000 0 O0_0 O -0.5771951453 -0.0794643963 -0.4088914565 O1 -0.3770620000 2 O1_0 O -0.3678359881 -0.1190221949 -0.4597145304 O1 -0.3770620000 2 C5_0 C 0.1219190653 0.3770083097 -0.4684567041 C3 -0.1201610000 2 H4_0 H -0.0198660793 0.1117052361 -0.4851347507 H 0.1201610000 0 H6_0 H 0.2123009044 0.6343792789 -0.4445535431 H 0.1201610000 0 H5_0 H 0.2723430923 0.4142856809 -0.4914514165 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1093 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 3.9546831976 _cell_length_b 7.3721098851 _cell_length_c 10.6527215241 _cell_angle_alpha 83.4195575213 _cell_angle_beta 77.6265334288 _cell_angle_gamma 86.5597544346 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5205783028 0.8756439721 0.2753208377 S2 -0.0456008000 3 C8_0 C 0.6519543236 0.6530855272 0.3158116731 C3 0.4517458000 2 C11_0 C 0.7626188294 0.8796805739 0.1181653624 C3 0.0995224000 2 N0_0 N 0.5474292086 0.5471631141 0.4307903708 N -0.5066723000 2 C9_0 C 0.8849564860 0.5863044800 0.2108010123 C3 -0.4854364000 2 C1_0 C 0.7553587148 1.0437844812 0.0228715235 C4 -0.1639421000 3 C10_0 C 0.9429853748 0.7171367184 0.0995872880 C3 -0.1193350000 2 C2_0 C 0.3252122971 0.5822104021 0.5434260123 C3 0.4659746000 2 H0_0 H 0.6445788231 0.4131317832 0.4360366177 H 0.3325750000 0 C0_0 C 1.0454188609 0.4109663147 0.2180459688 C2 0.5043514000 1 H1_0 H 0.8359682627 1.1652069344 0.0581135421 H 0.0677642000 0 H2_0 H 0.4947323440 1.0749487886 0.0039054882 H 0.0677642000 0 H3_0 H 0.9312590265 1.0196892108 -0.0688164044 H 0.0677642000 0 H8_0 H 1.1148305719 0.6904282350 0.0087632127 H 0.1201610000 0 C3_0 C 0.2572528478 0.4412809775 0.6495792035 C3 -0.3694294000 2 C7_0 C 0.1536852371 0.7539339721 0.5629216044 C3 -0.1393062000 2 N2_0 N 1.1804104483 0.2655633433 0.2269027826 N -0.4826460000 1 N1_0 N 0.4251524678 0.2636181841 0.6457663278 N 0.6580224000 2 C4_0 C 0.0258420505 0.4744429737 0.7654381060 C3 -0.0094750000 2 C6_0 C -0.0730338585 0.7836989908 0.6775908189 C3 -0.1201610000 2 H7_0 H 0.1983614918 0.8669368868 0.4869593618 H 0.1201610000 0 O0_0 O 0.6329860614 0.2240919599 0.5433944889 O1 -0.3770620000 2 O1_0 O 0.3681178005 0.1510450162 0.7441224234 O1 -0.3770620000 2 C5_0 C -0.1399834938 0.6432317923 0.7797354538 C3 -0.1201610000 2 H4_0 H -0.0171152770 0.3626255348 0.8423626767 H 0.1201610000 0 H6_0 H -0.2029029583 0.9175106108 0.6874305224 H 0.1201610000 0 H5_0 H -0.3208200988 0.6671557179 0.8693644825 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1094 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3408568563 _cell_length_b 8.2284062511 _cell_length_c 11.5648820743 _cell_angle_alpha 93.3980037837 _cell_angle_beta 110.8466382929 _cell_angle_gamma 120.3405491266 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4852018842 0.2923109356 0.6447817172 S2 -0.0456008000 3 C8_0 C 0.6428305663 0.4093026537 0.5718791464 C3 0.4517458000 2 C11_0 C 0.6437301075 0.4915322934 0.7844074971 C3 0.0995224000 2 N0_0 N 0.6144450541 0.3383765724 0.4514439290 N -0.5066723000 2 C9_0 C 0.8127149617 0.5990440293 0.6541183592 C3 -0.4854364000 2 C1_0 C 0.5875996164 0.4812152906 0.8935635344 C4 -0.1639421000 3 C10_0 C 0.8109469475 0.6422760397 0.7746396531 C3 -0.1193350000 2 C2_0 C 0.4633024169 0.1646296534 0.3549883914 C3 0.4659746000 2 H0_0 H 0.7246422218 0.4328924197 0.4229974652 H 0.3325750000 0 C0_0 C 0.9605268077 0.7287985851 0.6151641706 C2 0.5043514000 1 H1_0 H 0.6210559677 0.3892826337 0.9500630734 H 0.0677642000 0 H2_0 H 0.4216290496 0.4196588672 0.8588830078 H 0.0677642000 0 H3_0 H 0.6766647515 0.6299609440 0.9600468344 H 0.0677642000 0 H8_0 H 0.9290735386 0.7823867799 0.8502096896 H 0.1201610000 0 C3_0 C 0.4757881392 0.1341579241 0.2356342014 C3 -0.3694294000 2 C7_0 C 0.2908653283 0.0090672156 0.3651961103 C3 -0.1393062000 2 N2_0 N 1.0788429144 0.8307824037 0.5779175006 N -0.4826460000 1 N1_0 N 0.6417467421 0.2792657238 0.2129586800 N 0.6580224000 2 C4_0 C 0.3219941053 -0.0428877774 0.1343983194 C3 -0.0094750000 2 C6_0 C 0.1405522009 -0.1631916958 0.2640751192 C3 -0.1201610000 2 H7_0 H 0.2723927737 0.0207088804 0.4532594537 H 0.1201610000 0 O0_0 O 0.7756611507 0.4481378484 0.2965064826 O1 -0.3770620000 2 O1_0 O 0.6532568532 0.2406398012 0.1111700457 O1 -0.3770620000 2 C5_0 C 0.1548745341 -0.1904349384 0.1477597205 C3 -0.1201610000 2 H4_0 H 0.3404285636 -0.0595697009 0.0468324760 H 0.1201610000 0 H6_0 H 0.0115541428 -0.2806694723 0.2764446386 H 0.1201610000 0 H5_0 H 0.0371814724 -0.3281530720 0.0697823171 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1095 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5228542075 _cell_length_b 13.5121563852 _cell_length_c 11.8019174370 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.8164219418 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2621871699 0.4471661162 0.3621267549 S2 -0.0456008000 3 C8_0 C -0.2941231600 0.5374088997 0.4632196382 C3 0.4517458000 2 C11_0 C -0.3406193201 0.5222765082 0.2514624947 C3 0.0995224000 2 N0_0 N -0.2605940961 0.5305730557 0.5777327232 N -0.5066723000 2 C9_0 C -0.3650208662 0.6229359066 0.4112783708 C3 -0.4854364000 2 C1_0 C -0.3449362995 0.4853743646 0.1325212284 C4 -0.1639421000 3 C10_0 C -0.3891268704 0.6131289951 0.2913542803 C3 -0.1193350000 2 C2_0 C -0.1941505050 0.4557963098 0.6449411393 C3 0.4659746000 2 H0_0 H -0.2900437011 0.5924722146 0.6258881641 H 0.3325750000 0 C0_0 C -0.4128628474 0.7067697689 0.4745785084 C2 0.5043514000 1 H1_0 H -0.4229164594 0.4169768337 0.1220669576 H 0.0677642000 0 H2_0 H -0.2104139844 0.4701929362 0.1026469222 H 0.0677642000 0 H3_0 H -0.4030447934 0.5429015009 0.0773668029 H 0.0677642000 0 H8_0 H -0.4396279843 0.6718921496 0.2361574239 H 0.1201610000 0 C3_0 C -0.1606009480 0.4723617579 0.7638489309 C3 -0.3694294000 2 C7_0 C -0.1529178329 0.3607477398 0.6034358515 C3 -0.1393062000 2 N2_0 N -0.4560699701 0.7738357613 0.5302581205 N -0.4826460000 1 N1_0 N -0.1877907689 0.5665060137 0.8158303919 N 0.6580224000 2 C4_0 C -0.0915992286 0.3968517164 0.8343669410 C3 -0.0094750000 2 C6_0 C -0.0838036198 0.2876259406 0.6741203884 C3 -0.1201610000 2 H7_0 H -0.1781193879 0.3432424715 0.5145029366 H 0.1201610000 0 O0_0 O -0.2670713697 0.6345899806 0.7598158255 O1 -0.3770620000 2 O1_0 O -0.1310931949 0.5808812404 0.9150508602 O1 -0.3770620000 2 C5_0 C -0.0529340909 0.3050346892 0.7904332244 C3 -0.1201610000 2 H4_0 H -0.0667971923 0.4137096156 0.9235035436 H 0.1201610000 0 H6_0 H -0.0512968453 0.2161644526 0.6373302987 H 0.1201610000 0 H5_0 H 0.0044389123 0.2476947986 0.8450163548 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1096 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 29.3188391515 _cell_length_b 41.8734775815 _cell_length_c 3.9285479228 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1336902682 0.0725602664 -0.6931301078 S2 -0.0456008000 3 C8_0 C -0.0785146507 0.0760760830 -0.5449754652 C3 0.4517458000 2 C11_0 C -0.1246229973 0.0340904277 -0.8449230819 C3 0.0995224000 2 N0_0 N -0.0593616667 0.1021468466 -0.3881028258 N -0.5066723000 2 C9_0 C -0.0538594923 0.0480926935 -0.6165237380 C3 -0.4854364000 2 C1_0 C -0.1631258521 0.0159677911 -1.0016976161 C4 -0.1639421000 3 C10_0 C -0.0806008965 0.0245636603 -0.7883927159 C3 -0.1193350000 2 C2_0 C -0.0781962561 0.1294778841 -0.2560939344 C3 0.4659746000 2 H0_0 H -0.0244350229 0.1014647197 -0.3477713417 H 0.3325750000 0 C0_0 C -0.0083804776 0.0438873263 -0.5088438550 C2 0.5043514000 1 H1_0 H -0.1498221616 -0.0053747788 -1.1293932004 H 0.0677642000 0 H2_0 H -0.1818721071 0.0305191322 -1.1873049934 H 0.0677642000 0 H3_0 H -0.1879262439 0.0081186018 -0.8082645816 H 0.0677642000 0 H8_0 H -0.0671350545 0.0014259187 -0.8647553555 H 0.1201610000 0 C3_0 C -0.0498447350 0.1530417398 -0.0956502801 C3 -0.3694294000 2 C7_0 C -0.1254516576 0.1359316224 -0.2642484854 C3 -0.1393062000 2 N2_0 N 0.0291234895 0.0409616558 -0.4103782938 N -0.4826460000 1 N1_0 N -0.0015850198 0.1492582171 -0.0589835349 N 0.6580224000 2 C4_0 C -0.0688981408 0.1810138261 0.0437277263 C3 -0.0094750000 2 C6_0 C -0.1434167877 0.1635215819 -0.1252752842 C3 -0.1201610000 2 H7_0 H -0.1491031692 0.1190323016 -0.3775448139 H 0.1201610000 0 O0_0 O 0.0175135256 0.1245977140 -0.1816140052 O1 -0.3770620000 2 O1_0 O 0.0208978956 0.1701011775 0.0938332021 O1 -0.3770620000 2 C5_0 C -0.1152615413 0.1863848904 0.0303327929 C3 -0.1201610000 2 H4_0 H -0.0456926723 0.1977656167 0.1652182257 H 0.1201610000 0 H6_0 H -0.1800950238 0.1673339413 -0.1370672669 H 0.1201610000 0 H5_0 H -0.1303619588 0.2075729953 0.1445110721 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1097 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 21.0871885233 _cell_length_b 7.7720596091 _cell_length_c 7.4886591177 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.3870592713 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4384270353 1.1179280670 0.6435238761 S2 -0.0456008000 3 C8_0 C 0.4546176133 1.3258749112 0.7192550851 C3 0.4517458000 2 C11_0 C 0.3561031714 1.1478730361 0.6236120284 C3 0.0995224000 2 N0_0 N 0.5141320400 1.4020261428 0.7476745992 N -0.5066723000 2 C9_0 C 0.3973138639 1.4138477225 0.7299236029 C3 -0.4854364000 2 C1_0 C 0.3114484751 1.0048002705 0.5614204574 C4 -0.1639421000 3 C10_0 C 0.3418283151 1.3108295692 0.6741114351 C3 -0.1193350000 2 C2_0 C 0.5733918442 1.3291801296 0.7952995530 C3 0.4659746000 2 H0_0 H 0.5171751620 1.5321094335 0.7208407149 H 0.3325750000 0 C0_0 C 0.3953132276 1.5825352324 0.7980158742 C2 0.5043514000 1 H1_0 H 0.2620213645 1.0518133560 0.5515838604 H 0.0677642000 0 H2_0 H 0.3178962112 0.8960082334 0.6561591000 H 0.0677642000 0 H3_0 H 0.3195494287 0.9544617695 0.4296211726 H 0.0677642000 0 H8_0 H 0.2930837432 1.3553648536 0.6762343358 H 0.1201610000 0 C3_0 C 0.6303132646 1.4277926433 0.7889759167 C3 -0.3694294000 2 C7_0 C 0.5815832462 1.1571661057 0.8556524771 C3 -0.1393062000 2 N2_0 N 0.3929369356 1.7208173799 0.8589752722 N -0.4826460000 1 N1_0 N 0.6287552733 1.6046002246 0.7328259574 N 0.6580224000 2 C4_0 C 0.6911439846 1.3530974141 0.8375531742 C3 -0.0094750000 2 C6_0 C 0.6418706591 1.0864273861 0.9037779819 C3 -0.1201610000 2 H7_0 H 0.5396435691 1.0787684057 0.8674875707 H 0.1201610000 0 O0_0 O 0.5754270694 1.6784195548 0.6860212017 O1 -0.3770620000 2 O1_0 O 0.6804782461 1.6822375025 0.7311318200 O1 -0.3770620000 2 C5_0 C 0.6973379089 1.1840952666 0.8933389812 C3 -0.1201610000 2 H4_0 H 0.7328528428 1.4328593975 0.8288485287 H 0.1201610000 0 H6_0 H 0.6452009685 0.9537856373 0.9513734244 H 0.1201610000 0 H5_0 H 0.7448742733 1.1290337697 0.9309109904 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1098 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.4783797086 _cell_length_b 5.4470047441 _cell_length_c 14.4476803781 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.7985855791 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0940880914 1.0659318670 -0.1905386754 S2 -0.0456008000 3 C8_0 C -0.0155403127 1.0385811726 -0.2038395510 C3 0.4517458000 2 C11_0 C 0.0954860902 0.8091463351 -0.1189890995 C3 0.0995224000 2 N0_0 N -0.0650573175 1.1827783264 -0.2569458124 N -0.5066723000 2 C9_0 C -0.0498517703 0.8377478423 -0.1523928237 C3 -0.4854364000 2 C1_0 C 0.1774796486 0.7212104113 -0.0825803572 C4 -0.1639421000 3 C10_0 C 0.0143624660 0.7095912186 -0.1052708720 C3 -0.1193350000 2 C2_0 C -0.0451558531 1.3746644292 -0.3158095903 C3 0.4659746000 2 H0_0 H -0.1299276458 1.1354264320 -0.2579868335 H 0.3325750000 0 C0_0 C -0.1371820611 0.7650407828 -0.1511096405 C2 0.5043514000 1 H1_0 H 0.2053831173 0.8577036315 -0.0375450816 H 0.0677642000 0 H2_0 H 0.2260958637 0.6798916528 -0.1395245946 H 0.0677642000 0 H3_0 H 0.1646361503 0.5522341420 -0.0426622634 H 0.0677642000 0 H8_0 H 0.0002930088 0.5470483683 -0.0631154922 H 0.1201610000 0 C3_0 C -0.1127096679 1.4937751993 -0.3621465959 C3 -0.3694294000 2 C7_0 C 0.0395847992 1.4697380600 -0.3329259996 C3 -0.1393062000 2 N2_0 N -0.2096785684 0.7030559526 -0.1511690513 N -0.4826460000 1 N1_0 N -0.2012169895 1.4121381912 -0.3532242611 N 0.6580224000 2 C4_0 C -0.0947919678 1.7007738941 -0.4184624207 C3 -0.0094750000 2 C6_0 C 0.0558436675 1.6733681159 -0.3888109331 C3 -0.1201610000 2 H7_0 H 0.0937014191 1.3846862162 -0.3012526054 H 0.1201610000 0 O0_0 O -0.2575174625 1.5331276640 -0.3902945755 O1 -0.3770620000 2 O1_0 O -0.2204513331 1.2166598940 -0.3085192790 O1 -0.3770620000 2 C5_0 C -0.0114464386 1.7914557081 -0.4317718636 C3 -0.1201610000 2 H4_0 H -0.1486964703 1.7860733934 -0.4505561336 H 0.1201610000 0 H6_0 H 0.1218554428 1.7439291056 -0.3980862580 H 0.1201610000 0 H5_0 H 0.0019232996 1.9527470537 -0.4750193502 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1099 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2563042746 _cell_length_b 9.7950745636 _cell_length_c 17.3804427325 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.6236478942 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6431269687 0.9837696682 -0.8866023649 S2 -0.0456008000 3 C8_0 C 0.8285122674 1.0882030664 -0.9071208265 C3 0.4517458000 2 C11_0 C 0.6758423003 0.8832604546 -0.8126056036 C3 0.0995224000 2 N0_0 N 0.8914105992 1.1960601935 -0.9640232006 N -0.5066723000 2 C9_0 C 0.9141541564 1.0434993884 -0.8584757027 C3 -0.4854364000 2 C1_0 C 0.5433176369 0.7726302000 -0.7628451513 C4 -0.1639421000 3 C10_0 C 0.8264021678 0.9261730002 -0.8060656791 C3 -0.1193350000 2 C2_0 C 0.8152701270 1.2650212655 -1.0077189981 C3 0.4659746000 2 H0_0 H 1.0180232646 1.2368706118 -0.9776757853 H 0.3325750000 0 C0_0 C 1.0638963439 1.1127748284 -0.8586142781 C2 0.5043514000 1 H1_0 H 0.5259212734 0.6990251052 -0.8060020735 H 0.0677642000 0 H2_0 H 0.4073698038 0.8152520204 -0.7181050087 H 0.0677642000 0 H3_0 H 0.5951430631 0.7172892954 -0.7241564283 H 0.0677642000 0 H8_0 H 0.8719393796 0.8760777213 -0.7637895217 H 0.1201610000 0 C3_0 C 0.9171362645 1.3700606118 -1.0693975909 C3 -0.3694294000 2 C7_0 C 0.6355900418 1.2394398467 -0.9944086703 C3 -0.1393062000 2 N2_0 N 1.1860539748 1.1726394807 -0.8578085606 N -0.4826460000 1 N1_0 N 1.0975314482 1.4113124918 -1.0865213834 N 0.6580224000 2 C4_0 C 0.8403403265 1.4418175387 -1.1142661995 C3 -0.0094750000 2 C6_0 C 0.5621317794 1.3120408483 -1.0388418842 C3 -0.1201610000 2 H7_0 H 0.5472878269 1.1659810952 -0.9455712398 H 0.1201610000 0 O0_0 O 1.1685756327 1.3568692384 -1.0432171767 O1 -0.3770620000 2 O1_0 O 1.1814125051 1.5005972913 -1.1424355994 O1 -0.3770620000 2 C5_0 C 0.6644506460 1.4133930880 -1.0998272543 C3 -0.1201610000 2 H4_0 H 0.9232853438 1.5221152727 -1.1586671490 H 0.1201610000 0 H6_0 H 0.4206897956 1.2919855168 -1.0241443615 H 0.1201610000 0 H5_0 H 0.6041264047 1.4712952827 -1.1333679241 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1100 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 23.7798214028 _cell_length_b 3.8968416482 _cell_length_c 12.8726876812 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7444317506 0.5736308550 0.8205210106 S2 -0.0456008000 3 C8_0 C 0.6967591579 0.7305082473 0.7311405033 C3 0.4517458000 2 C11_0 C 0.8017901962 0.6559780650 0.7402635479 C3 0.0995224000 2 N0_0 N 0.6395814251 0.7574821743 0.7417080439 N -0.5066723000 2 C9_0 C 0.7249611265 0.8447923864 0.6418109645 C3 -0.4854364000 2 C1_0 C 0.8598185857 0.5714314667 0.7752517630 C4 -0.1639421000 3 C10_0 C 0.7844218937 0.7994891222 0.6486261077 C3 -0.1193350000 2 C2_0 C 0.6033103326 0.6652982585 0.8193442188 C3 0.4659746000 2 H0_0 H 0.6181451062 0.8772480277 0.6813172802 H 0.3325750000 0 C0_0 C 0.6960529160 0.9942771480 0.5577257955 C2 0.5043514000 1 H1_0 H 0.8649245638 0.2954191913 0.7890702195 H 0.0677642000 0 H2_0 H 0.8700164199 0.7019791131 0.8485759723 H 0.0677642000 0 H3_0 H 0.8902562559 0.6522143737 0.7162094330 H 0.0677642000 0 H8_0 H 0.8132806966 0.8730993264 0.5869334644 H 0.1201610000 0 C3_0 C 0.5444198389 0.7411017525 0.8098245809 C3 -0.3694294000 2 C7_0 C 0.6204045792 0.4943386895 0.9109950323 C3 -0.1393062000 2 N2_0 N 0.6704849101 1.1205198805 0.4899439624 N -0.4826460000 1 N1_0 N 0.5213521076 0.9140031294 0.7211931892 N 0.6580224000 2 C4_0 C 0.5064561283 0.6526020333 0.8890880971 C3 -0.0094750000 2 C6_0 C 0.5821359343 0.4086895087 0.9879011225 C3 -0.1201610000 2 H7_0 H 0.6643605937 0.4246896338 0.9211229406 H 0.1201610000 0 O0_0 O 0.5540309320 1.0163241131 0.6494852109 O1 -0.3770620000 2 O1_0 O 0.4696520442 0.9617971431 0.7157435229 O1 -0.3770620000 2 C5_0 C 0.5248181760 0.4883477665 0.9777764038 C3 -0.1201610000 2 H4_0 H 0.4624467440 0.7199099735 0.8787570093 H 0.1201610000 0 H6_0 H 0.5966201967 0.2747285469 1.0572608075 H 0.1201610000 0 H5_0 H 0.4950195909 0.4220707318 1.0384476372 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1101 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 31.2178232066 _cell_length_b 9.0017725921 _cell_length_c 27.7408737399 _cell_angle_alpha 90.0000000000 _cell_angle_beta 142.2989246131 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4565109361 0.2982451629 0.2298419908 S2 -0.0456008000 3 C8_0 C -0.4418758667 0.1127300231 0.2298259949 C3 0.4517458000 2 C11_0 C -0.3707417673 0.3477985180 0.2924747389 C3 0.0995224000 2 N0_0 N -0.4878221127 -0.0032832173 0.1945765232 N -0.5066723000 2 C9_0 C -0.3721885457 0.0919567199 0.2773893346 C3 -0.4854364000 2 C1_0 C -0.3477434325 0.5056384680 0.3155394628 C4 -0.1639421000 3 C10_0 C -0.3325084466 0.2262256465 0.3129389071 C3 -0.1193350000 2 C2_0 C -0.5577950111 -0.0061259794 0.1430061378 C3 0.4659746000 2 H0_0 H -0.4672180556 -0.1095550302 0.2109988951 H 0.3325750000 0 C0_0 C -0.3449595954 -0.0468282645 0.2876817534 C2 0.5043514000 1 H1_0 H -0.2903249549 0.5104130663 0.3656325784 H 0.0677642000 0 H2_0 H -0.3657897705 0.5598136630 0.3326476592 H 0.0677642000 0 H3_0 H -0.3675805089 0.5719098913 0.2675564058 H 0.0677642000 0 H8_0 H -0.2770421489 0.2300545649 0.3532878099 H 0.1201610000 0 C3_0 C -0.5922055341 -0.1434264558 0.1237945754 C3 -0.3694294000 2 C7_0 C -0.5997706878 0.1230680112 0.1057054876 C3 -0.1393062000 2 N2_0 N -0.3221503176 -0.1616180455 0.2957512106 N -0.4826460000 1 N1_0 N -0.5576645345 -0.2847345179 0.1514120550 N 0.6580224000 2 C4_0 C -0.6629399166 -0.1448242847 0.0749490320 C3 -0.0094750000 2 C6_0 C -0.6697023691 0.1182906860 0.0561784425 C3 -0.1201610000 2 H7_0 H -0.5778108529 0.2283871398 0.1134408143 H 0.1201610000 0 O0_0 O -0.4933306272 -0.2890491376 0.1970419312 O1 -0.3770620000 2 O1_0 O -0.5912680607 -0.4005429265 0.1296623357 O1 -0.3770620000 2 C5_0 C -0.7017005165 -0.0153337030 0.0418841463 C3 -0.1201610000 2 H4_0 H -0.6856894583 -0.2514365564 0.0643210598 H 0.1201610000 0 H6_0 H -0.6997055212 0.2209365543 0.0275164841 H 0.1201610000 0 H5_0 H -0.7562501864 -0.0170552847 0.0049057721 H 0.1201610000 0 O1_1 O -0.4952081398 0.2340030085 0.0785967893 O1 -0.3770620000 2 N1_1 N -0.4331713625 0.2316642982 0.1175700457 N 0.6580224000 2 O0_1 O -0.4015745979 0.1125520950 0.1389441853 O1 -0.3770620000 2 C3_1 C -0.3991390037 0.3698006294 0.1365783214 C3 -0.3694294000 2 C2_1 C -0.4319953900 0.5117831676 0.1140344039 C3 0.4659746000 2 C4_1 C -0.3314810719 0.3592407401 0.1773084456 C3 -0.0094750000 2 N0_1 N -0.4983297427 0.5217166558 0.0734553897 N -0.5066723000 2 C7_1 C -0.3924360097 0.6375575872 0.1355916009 C3 -0.1393062000 2 C5_1 C -0.2946700906 0.4846010600 0.1965537865 C3 -0.1201610000 2 H4_1 H -0.3103188695 0.2484005238 0.1909434239 H 0.1201610000 0 C8_1 C -0.5437851142 0.6394010553 0.0368266861 C3 0.4517458000 2 H0_1 H -0.5182931460 0.4177234514 0.0638200171 H 0.3325750000 0 C6_1 C -0.3261956856 0.6240267011 0.1748881176 C3 -0.1201610000 2 H7_1 H -0.4133354071 0.7483999965 0.1227471033 H 0.1201610000 0 H5_1 H -0.2428626250 0.4745570106 0.2265392948 H 0.1201610000 0 S0_1 S -0.5282840346 0.8227430385 0.0351588211 S2 -0.0456008000 3 C9_1 C -0.6131552300 0.6232515530 -0.0090779030 C3 -0.4854364000 2 H6_1 H -0.2986937057 0.7247096072 0.1886299937 H 0.1201610000 0 C11_1 C -0.6142440362 0.8758838871 -0.0293717859 C3 0.0995224000 2 C0_1 C -0.6413475654 0.4860737130 -0.0195461502 C2 0.5043514000 1 C10_1 C -0.6523779555 0.7580967966 -0.0466313112 C3 -0.1193350000 2 C1_1 C -0.6380428093 1.0306997330 -0.0603214478 C4 -0.1639421000 3 N2_1 N -0.6644539012 0.3712547764 -0.0282096472 N -0.4826460000 1 H8_1 H -0.7079964192 0.7636600433 -0.0876452109 H 0.1201610000 0 H1_1 H -0.6209807562 1.0679227537 -0.0809674008 H 0.0677642000 0 H2_1 H -0.6954993215 1.0342491748 -0.1103485729 H 0.0677642000 0 H3_1 H -0.6180305549 1.1109049487 -0.0160986262 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1102 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8614202844 _cell_length_b 16.1090485882 _cell_length_c 19.4005566246 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.2989647624 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2658064738 0.9196686501 -0.7793938998 S2 -0.0456008000 3 C8_0 C -0.3301290471 0.8161234921 -0.7613493495 C3 0.4517458000 2 C11_0 C -0.1450792202 0.8983102215 -0.8612705677 C3 0.0995224000 2 N0_0 N -0.4202570588 0.7828967028 -0.7006022743 N -0.5066723000 2 C9_0 C -0.2580481711 0.7667146518 -0.8176418301 C3 -0.4854364000 2 C1_0 C -0.0568695493 0.9666440920 -0.9079145547 C4 -0.1639421000 3 C10_0 C -0.1522468630 0.8146809885 -0.8735117688 C3 -0.1193350000 2 C2_0 C -0.5236479590 0.8185570279 -0.6422360568 C3 0.4659746000 2 H0_0 H -0.4031015943 0.7188185732 -0.6954583376 H 0.3325750000 0 C0_0 C -0.2903801660 0.6794812985 -0.8183835276 C2 0.5043514000 1 H1_0 H -0.2899328485 1.0011380841 -0.9291524609 H 0.0677642000 0 H2_0 H 0.0644593320 0.9402085010 -0.9514600556 H 0.0677642000 0 H3_0 H 0.1235917744 1.0118820342 -0.8811973387 H 0.0677642000 0 H8_0 H -0.0878831847 0.7877746381 -0.9218290864 H 0.1201610000 0 C3_0 C -0.5706120086 0.7682210063 -0.5829106075 C3 -0.3694294000 2 C7_0 C -0.5907226217 0.9044143569 -0.6364244412 C3 -0.1393062000 2 N2_0 N -0.3202796419 0.6070900682 -0.8192315202 N -0.4826460000 1 N1_0 N -0.5156635797 0.6802057189 -0.5816787800 N 0.6580224000 2 C4_0 C -0.6691210512 0.8040455654 -0.5219082957 C3 -0.0094750000 2 C6_0 C -0.6938817945 0.9378708319 -0.5763465058 C3 -0.1201610000 2 H7_0 H -0.5686999801 0.9462463305 -0.6797128172 H 0.1201610000 0 O0_0 O -0.4354861179 0.6440907233 -0.6359282438 O1 -0.3770620000 2 O1_0 O -0.5464849696 0.6407889947 -0.5274138840 O1 -0.3770620000 2 C5_0 C -0.7307426545 0.8881976954 -0.5179990564 C3 -0.1201610000 2 H4_0 H -0.6927017087 0.7629704223 -0.4782171338 H 0.1201610000 0 H6_0 H -0.7456822894 1.0043332937 -0.5757171631 H 0.1201610000 0 H5_0 H -0.8064802149 0.9149458878 -0.4703436353 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1103 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.0931370285 _cell_length_b 8.3199181542 _cell_length_c 22.5082398638 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8575865803 0.1844872223 0.7998995054 S2 -0.0456008000 3 C8_0 C -0.8763227349 0.3546311486 0.8426183529 C3 0.4517458000 2 C11_0 C -0.8588566403 0.2913820670 0.7336069297 C3 0.0995224000 2 N0_0 N -0.8804502582 0.3625254119 0.9034011042 N -0.5066723000 2 C9_0 C -0.8844740142 0.4900035535 0.8056058159 C3 -0.4854364000 2 C1_0 C -0.8485934812 0.2049506405 0.6758452342 C4 -0.1639421000 3 C10_0 C -0.8736589984 0.4515729055 0.7440069683 C3 -0.1193350000 2 C2_0 C -0.8760894855 0.2445999932 0.9458712249 C3 0.4659746000 2 H0_0 H -0.8863771688 0.4755110299 0.9222884348 H 0.3325750000 0 C0_0 C -0.9045185411 0.6455051606 0.8273606076 C2 0.5043514000 1 H1_0 H -0.8591408463 0.2907471744 0.6393145644 H 0.0677642000 0 H2_0 H -0.9063602480 0.1095265145 0.6715785018 H 0.0677642000 0 H3_0 H -0.7732740141 0.1479694622 0.6706796695 H 0.0677642000 0 H8_0 H -0.8800828020 0.5404038473 0.7087278284 H 0.1201610000 0 C3_0 C -0.8758063050 0.2847809977 1.0079886884 C3 -0.3694294000 2 C7_0 C -0.8723750555 0.0796147858 0.9316161414 C3 -0.1393062000 2 N2_0 N -0.9225258321 0.7745274964 0.8454321177 N -0.4826460000 1 N1_0 N -0.8825620952 0.4468141719 1.0290674232 N 0.6580224000 2 C4_0 C -0.8703103594 0.1638854250 1.0515400722 C3 -0.0094750000 2 C6_0 C -0.8671835803 -0.0372867678 0.9751579537 C3 -0.1201610000 2 H7_0 H -0.8774558603 0.0387395043 0.8858790039 H 0.1201610000 0 O0_0 O -0.8816244702 0.4737030778 1.0836166835 O1 -0.3770620000 2 O1_0 O -0.8896634629 0.5607429519 0.9918300983 O1 -0.3770620000 2 C5_0 C -0.8653522376 0.0039335774 1.0355589281 C3 -0.1201610000 2 H4_0 H -0.8723477452 0.2007853026 1.0978443123 H 0.1201610000 0 H6_0 H -0.8665840555 -0.1631063365 0.9618864100 H 0.1201610000 0 H5_0 H -0.8619406885 -0.0894820017 1.0692261430 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1104 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 3.9723571117 _cell_length_b 8.1611438835 _cell_length_c 10.2329632343 _cell_angle_alpha 94.1916865706 _cell_angle_beta 81.0118745235 _cell_angle_gamma 68.5013773506 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4892964192 0.4600748944 0.0161745121 S2 -0.0456008000 3 C8_0 C 0.4038002656 0.6828459793 0.0556595862 C3 0.4517458000 2 C11_0 C 0.7394085892 0.4467877675 -0.1424801709 C3 0.0995224000 2 N0_0 N 0.1939702480 0.7940869638 0.1705185098 N -0.5066723000 2 C9_0 C 0.5740365612 0.7430214385 -0.0506070397 C3 -0.4854364000 2 C1_0 C 0.9003991875 0.2778168367 -0.2375491382 C4 -0.1639421000 3 C10_0 C 0.7619883388 0.6068035192 -0.1621207230 C3 -0.1193350000 2 C2_0 C -0.0020029945 0.7663879254 0.2831092350 C3 0.4659746000 2 H0_0 H 0.1596209077 0.9268265072 0.1741664449 H 0.3325750000 0 C0_0 C 0.5622418073 0.9178884476 -0.0441033895 C2 0.5043514000 1 H1_0 H 0.6865349240 0.2334110143 -0.2635040927 H 0.0677642000 0 H2_0 H 1.0900905022 0.1702898060 -0.1945093380 H 0.0677642000 0 H3_0 H 1.0517343875 0.2988024302 -0.3298266703 H 0.0677642000 0 H8_0 H 0.9119333055 0.6275930466 -0.2535756632 H 0.1201610000 0 C3_0 C -0.2217073588 0.9130247668 0.3858544693 C3 -0.3694294000 2 C7_0 C -0.0017996651 0.5973119500 0.3055617930 C3 -0.1393062000 2 N2_0 N 0.5539204039 1.0633303059 -0.0359440894 N -0.4826460000 1 N1_0 N -0.2404303295 1.0908873479 0.3782471483 N 0.6580224000 2 C4_0 C -0.4268216399 0.8868462331 0.5016801191 C3 -0.0094750000 2 C6_0 C -0.2068641908 0.5746495919 0.4199801966 C3 -0.1201610000 2 H7_0 H 0.1642100275 0.4805964892 0.2325904669 H 0.1201610000 0 O0_0 O -0.0515616432 1.1219534282 0.2784672624 O1 -0.3770620000 2 O1_0 O -0.4397306934 1.2122201103 0.4708468150 O1 -0.3770620000 2 C5_0 C -0.4221820155 0.7199624809 0.5190941079 C3 -0.1201610000 2 H4_0 H -0.5884563723 1.0023222223 0.5762715648 H 0.1201610000 0 H6_0 H -0.2015605813 0.4421374344 0.4317599572 H 0.1201610000 0 H5_0 H -0.5850771247 0.7016114279 0.6085482104 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1105 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 31.3990799575 _cell_length_b 38.8271834179 _cell_length_c 3.8992805650 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2883224335 -0.2928946504 -0.4849744634 S2 -0.0456008000 3 C8_0 C 0.3311503412 -0.3200888040 -0.5488253952 C3 0.4517458000 2 C11_0 C 0.2525072648 -0.3210883856 -0.6783338303 C3 0.0995224000 2 N0_0 N 0.3722858561 -0.3158048530 -0.4388717860 N -0.5066723000 2 C9_0 C 0.3175497783 -0.3498459472 -0.7217429745 C3 -0.4854364000 2 C1_0 C 0.2064675947 -0.3120318255 -0.7026397524 C4 -0.1639421000 3 C10_0 C 0.2729364942 -0.3500406811 -0.7912944130 C3 -0.1193350000 2 C2_0 C 0.3923637656 -0.2890298610 -0.2776129106 C3 0.4659746000 2 H0_0 H 0.3923646851 -0.3369900806 -0.4608961318 H 0.3325750000 0 C0_0 C 0.3465235280 -0.3757350445 -0.8202201348 C2 0.5043514000 1 H1_0 H 0.2017107801 -0.2859144015 -0.8055877975 H 0.0677642000 0 H2_0 H 0.1904809428 -0.3133962589 -0.4521446654 H 0.0677642000 0 H3_0 H 0.1901359433 -0.3304722067 -0.8701474115 H 0.0677642000 0 H8_0 H 0.2569404021 -0.3710773214 -0.9229668456 H 0.1201610000 0 C3_0 C 0.4350135781 -0.2929991009 -0.1519243878 C3 -0.3694294000 2 C7_0 C 0.3731563990 -0.2564889814 -0.2279233237 C3 -0.1393062000 2 N2_0 N 0.3720703073 -0.3960262625 -0.9043018737 N -0.4826460000 1 N1_0 N 0.4585322928 -0.3245556392 -0.1868653273 N 0.6580224000 2 C4_0 C 0.4559392352 -0.2655973970 0.0127723760 C3 -0.0094750000 2 C6_0 C 0.3946133297 -0.2296851522 -0.0705923966 C3 -0.1201610000 2 H7_0 H 0.3413069198 -0.2519126468 -0.3274115088 H 0.1201610000 0 O0_0 O 0.4422439659 -0.3491223264 -0.3557993057 O1 -0.3770620000 2 O1_0 O 0.4944098525 -0.3270430914 -0.0517594190 O1 -0.3770620000 2 C5_0 C 0.4363543689 -0.2339940761 0.0520106058 C3 -0.1201610000 2 H4_0 H 0.4880781637 -0.2702645552 0.1058710127 H 0.1201610000 0 H6_0 H 0.3792448386 -0.2046159060 -0.0480894316 H 0.1201610000 0 H5_0 H 0.4529031118 -0.2127053663 0.1762488677 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1106 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1130908574 _cell_length_b 9.0604155834 _cell_length_c 18.7210183190 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.6897820783 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3654342680 -0.0454859493 -0.2180162088 S2 -0.0456008000 3 C8_0 C -0.3350856603 0.1381892153 -0.2039470418 C3 0.4517458000 2 C11_0 C -0.3129470045 -0.0972534354 -0.1322836298 C3 0.0995224000 2 N0_0 N -0.3613919287 0.2547624453 -0.2491734952 N -0.5066723000 2 C9_0 C -0.2836999338 0.1565188352 -0.1349951893 C3 -0.4854364000 2 C1_0 C -0.3172977826 -0.2532456787 -0.1077702604 C4 -0.1639421000 3 C10_0 C -0.2725020303 0.0219692597 -0.0950398219 C3 -0.1193350000 2 C2_0 C -0.4140943726 0.2607603122 -0.3161665093 C3 0.4659746000 2 H0_0 H -0.3467276314 0.3596047714 -0.2284776754 H 0.3325750000 0 C0_0 C -0.2503833143 0.2940775790 -0.1070869878 C2 0.5043514000 1 H1_0 H -0.3016231220 -0.2570475533 -0.0487882990 H 0.0677642000 0 H2_0 H -0.2653640563 -0.3247030038 -0.1297021843 H 0.0677642000 0 H3_0 H -0.3882923274 -0.3014017849 -0.1238144239 H 0.0677642000 0 H8_0 H -0.2385879171 0.0164847657 -0.0393602285 H 0.1201610000 0 C3_0 C -0.4448534914 0.3998935936 -0.3478623919 C3 -0.3694294000 2 C7_0 C -0.4407539456 0.1333420563 -0.3575300728 C3 -0.1393062000 2 N2_0 N -0.2227281396 0.4079484045 -0.0829727746 N -0.4826460000 1 N1_0 N -0.4211526611 0.5386712418 -0.3128951852 N 0.6580224000 2 C4_0 C -0.5007343251 0.4061625444 -0.4158292422 C3 -0.0094750000 2 C6_0 C -0.4961161370 0.1424447108 -0.4241510404 C3 -0.1201610000 2 H7_0 H -0.4158669902 0.0252922148 -0.3380769593 H 0.1201610000 0 O0_0 O -0.3738845119 0.5393460894 -0.2502867351 O1 -0.3770620000 2 O1_0 O -0.4469542452 0.6559560031 -0.3445256562 O1 -0.3770620000 2 C5_0 C -0.5269417895 0.2789879845 -0.4540964245 C3 -0.1201610000 2 H4_0 H -0.5230161228 0.5144267932 -0.4367088036 H 0.1201610000 0 H6_0 H -0.5166799900 0.0407015918 -0.4530017830 H 0.1201610000 0 H5_0 H -0.5709610594 0.2840483320 -0.5064598356 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1107 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 32.4983118841 _cell_length_b 38.3741066334 _cell_length_c 3.8769439989 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4165039854 -0.1734587566 -0.4876598834 S2 -0.0456008000 3 C8_0 C 0.4685973917 -0.1649983098 -0.4618676437 C3 0.4517458000 2 C11_0 C 0.4216284908 -0.2144799126 -0.3021257971 C3 0.0995224000 2 N0_0 N 0.4889920281 -0.1358347896 -0.5747579733 N -0.5066723000 2 C9_0 C 0.4890727002 -0.1932071219 -0.3076421015 C3 -0.4854364000 2 C1_0 C 0.3850834865 -0.2371431605 -0.2421007978 C4 -0.1639421000 3 C10_0 C 0.4618267602 -0.2210605155 -0.2209507264 C3 -0.1193350000 2 C2_0 C 0.4754438001 -0.1058887397 -0.7301701738 C3 0.4659746000 2 H0_0 H 0.5207982153 -0.1358835663 -0.5501649707 H 0.3325750000 0 C0_0 C 0.5317181538 -0.1931049365 -0.2430508275 C2 0.5043514000 1 H1_0 H 0.3705052056 -0.2450210090 -0.4852707464 H 0.0677642000 0 H2_0 H 0.3616337770 -0.2235669526 -0.0882185958 H 0.0677642000 0 H3_0 H 0.3949323167 -0.2607991687 -0.1062260359 H 0.0677642000 0 H8_0 H 0.4718809108 -0.2450419491 -0.0980681580 H 0.1201610000 0 C3_0 C 0.5044099231 -0.0799406999 -0.8402458934 C3 -0.3694294000 2 C7_0 C 0.4334009144 -0.0986000498 -0.7907391608 C3 -0.1393062000 2 N2_0 N 0.5671804170 -0.1926273157 -0.1891372889 N -0.4826460000 1 N1_0 N 0.5480638135 -0.0836757243 -0.7953719262 N 0.6580224000 2 C4_0 C 0.4909428525 -0.0490256887 -0.9985559619 C3 -0.0094750000 2 C6_0 C 0.4207772915 -0.0679622641 -0.9461126131 C3 -0.1201610000 2 H7_0 H 0.4098922926 -0.1170121373 -0.7096860953 H 0.1201610000 0 O0_0 O 0.5619579781 -0.1100831776 -0.6378403469 O1 -0.3770620000 2 O1_0 O 0.5713890541 -0.0606702339 -0.9113730331 O1 -0.3770620000 2 C5_0 C 0.4495902136 -0.0427955194 -1.0509671736 C3 -0.1201610000 2 H4_0 H 0.5144140843 -0.0304555885 -1.0766582271 H 0.1201610000 0 H6_0 H 0.3878816112 -0.0636414531 -0.9826944521 H 0.1201610000 0 H5_0 H 0.4394779655 -0.0187992534 -1.1746180780 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1108 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9090102685 _cell_length_b 20.9760493695 _cell_length_c 14.9519820566 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.1877424422 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8282942471 -0.3992403449 -0.4704256719 S2 -0.0456008000 3 C8_0 C 0.8662499928 -0.4058615626 -0.5832862309 C3 0.4517458000 2 C11_0 C 0.6683079446 -0.3219207049 -0.4836046434 C3 0.0995224000 2 N0_0 N 0.9928362573 -0.4568848470 -0.6246606666 N -0.5066723000 2 C9_0 C 0.7499032563 -0.3496183222 -0.6299614923 C3 -0.4854364000 2 C1_0 C 0.5952830828 -0.2858868651 -0.4031332508 C4 -0.1639421000 3 C10_0 C 0.6383345976 -0.3026797116 -0.5721304067 C3 -0.1193350000 2 C2_0 C 1.1247796078 -0.5144510138 -0.5912810010 C3 0.4659746000 2 H0_0 H 1.0089671747 -0.4518181504 -0.6928318607 H 0.3325750000 0 C0_0 C 0.7600586840 -0.3406962178 -0.7227862055 C2 0.5043514000 1 H1_0 H 0.8365246593 -0.2702415445 -0.3590215937 H 0.0677642000 0 H2_0 H 0.4493180665 -0.3147426243 -0.3614733243 H 0.0677642000 0 H3_0 H 0.4445140094 -0.2428156179 -0.4245729975 H 0.0677642000 0 H8_0 H 0.5404756376 -0.2560652409 -0.5962662798 H 0.1201610000 0 C3_0 C 1.2642603578 -0.5582491911 -0.6492856207 C3 -0.3694294000 2 C7_0 C 1.1331854490 -0.5339284146 -0.5004943736 C3 -0.1393062000 2 N2_0 N 0.7748508749 -0.3338527542 -0.7997893484 N -0.4826460000 1 N1_0 N 1.2973350746 -0.5427471190 -0.7407325406 N 0.6580224000 2 C4_0 C 1.3899111162 -0.6183028871 -0.6168527744 C3 -0.0094750000 2 C6_0 C 1.2601624163 -0.5929753148 -0.4697836251 C3 -0.1201610000 2 H7_0 H 1.0378585348 -0.5028289794 -0.4522623341 H 0.1201610000 0 O0_0 O 1.1696954595 -0.4909792041 -0.7755560447 O1 -0.3770620000 2 O1_0 O 1.4553542278 -0.5801021671 -0.7839648016 O1 -0.3770620000 2 C5_0 C 1.3871376563 -0.6359332701 -0.5280669181 C3 -0.1201610000 2 H4_0 H 1.4933191549 -0.6494264759 -0.6638355726 H 0.1201610000 0 H6_0 H 1.2612067706 -0.6059402122 -0.3992502117 H 0.1201610000 0 H5_0 H 1.4885192590 -0.6820514859 -0.5026907092 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1109 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.6630975594 _cell_length_b 8.6195691257 _cell_length_c 13.7517888489 _cell_angle_alpha 98.7322604858 _cell_angle_beta 84.0022012150 _cell_angle_gamma 112.9260762676 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4121467278 -0.0173713967 0.8050598924 S2 -0.0456008000 3 C8_0 C 0.5423931210 0.1982930111 0.7966569035 C3 0.4517458000 2 C11_0 C 0.6487707982 -0.0051219507 0.8804153883 C3 0.0995224000 2 N0_0 N 0.4595166120 0.2868790934 0.7426170384 N -0.5066723000 2 C9_0 C 0.7607019785 0.2764506843 0.8528863945 C3 -0.4854364000 2 C1_0 C 0.6543795973 -0.1613223251 0.9123362090 C4 -0.1639421000 3 C10_0 C 0.8172992095 0.1590786102 0.8997556641 C3 -0.1193350000 2 C2_0 C 0.2575269445 0.2375486850 0.6828290145 C3 0.4659746000 2 H0_0 H 0.5738899989 0.4143280221 0.7408192157 H 0.3325750000 0 C0_0 C 0.9099633720 0.4513899527 0.8584834734 C2 0.5043514000 1 H1_0 H 0.7630988426 -0.2189841240 0.8583147570 H 0.0677642000 0 H2_0 H 0.4607357655 -0.2573077331 0.9219751689 H 0.0677642000 0 H3_0 H 0.7481553715 -0.1283363598 0.9826707973 H 0.0677642000 0 H8_0 H 0.9770061975 0.1980080605 0.9474971835 H 0.1201610000 0 C3_0 C 0.2272344144 0.3582613942 0.6288675902 C3 -0.3694294000 2 C7_0 C 0.0699381949 0.0706885680 0.6712932380 C3 -0.1393062000 2 N2_0 N 1.0330356657 0.5970927668 0.8611258754 N -0.4826460000 1 N1_0 N 0.4091589013 0.5294631787 0.6294760452 N 0.6580224000 2 C4_0 C 0.0141842407 0.3111602724 0.5710910016 C3 -0.0094750000 2 C6_0 C -0.1376165723 0.0268500421 0.6133941571 C3 -0.1201610000 2 H7_0 H 0.0844948870 -0.0267336774 0.7092811334 H 0.1201610000 0 O0_0 O 0.5996207878 0.5817866681 0.6836181747 O1 -0.3770620000 2 O1_0 O 0.3786170860 0.6243175781 0.5760914146 O1 -0.3770620000 2 C5_0 C -0.1681040276 0.1480366047 0.5635998469 C3 -0.1201610000 2 H4_0 H -0.0035968894 0.4060142232 0.5320656892 H 0.1201610000 0 H6_0 H -0.2768136760 -0.1037531112 0.6068581227 H 0.1201610000 0 H5_0 H -0.3311577547 0.1153331800 0.5183395594 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1110 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9388764265 _cell_length_b 19.7533940626 _cell_length_c 15.7390977101 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.2565832404 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2674088056 0.0902433020 0.0645740017 S2 -0.0456008000 3 C8_0 C -0.0551346609 0.1521523691 0.1370987028 C3 0.4517458000 2 C11_0 C -0.5010646708 0.1492137300 -0.0108522167 C3 0.0995224000 2 N0_0 N 0.1949314430 0.1436269432 0.2154533585 N -0.5066723000 2 C9_0 C -0.1668135826 0.2163526520 0.1028663332 C3 -0.4854364000 2 C1_0 C -0.7432420906 0.1270137758 -0.0958981066 C4 -0.1639421000 3 C10_0 C -0.4205385337 0.2136161817 0.0194775620 C3 -0.1193350000 2 C2_0 C 0.3195680073 0.0872928529 0.2643350290 C3 0.4659746000 2 H0_0 H 0.3182190393 0.1872167050 0.2454104964 H 0.3325750000 0 C0_0 C -0.0213423743 0.2759582869 0.1469159875 C2 0.5043514000 1 H1_0 H -0.9168838731 0.0857369860 -0.0864220655 H 0.0677642000 0 H2_0 H -0.5988788196 0.1096181746 -0.1429504601 H 0.0677642000 0 H3_0 H -0.9080184022 0.1698378730 -0.1264786448 H 0.0677642000 0 H8_0 H -0.5446317797 0.2581378705 -0.0160627934 H 0.1201610000 0 C3_0 C 0.5891188290 0.0934950215 0.3454101575 C3 -0.3694294000 2 C7_0 C 0.1918911460 0.0213181299 0.2399553421 C3 -0.1393062000 2 N2_0 N 0.1142626216 0.3237029718 0.1853786289 N -0.4826460000 1 N1_0 N 0.7600557418 0.1564381343 0.3753168782 N 0.6580224000 2 C4_0 C 0.7036309021 0.0366007608 0.3988305331 C3 -0.0094750000 2 C6_0 C 0.3128676346 -0.0341786956 0.2929217903 C3 -0.1201610000 2 H7_0 H -0.0145875935 0.0139286544 0.1794947468 H 0.1201610000 0 O0_0 O 0.6557941850 0.2101919574 0.3321816108 O1 -0.3770620000 2 O1_0 O 1.0122173821 0.1570824754 0.4427116866 O1 -0.3770620000 2 C5_0 C 0.5679006915 -0.0268710683 0.3736432902 C3 -0.1201610000 2 H4_0 H 0.9051058512 0.0449950096 0.4598729510 H 0.1201610000 0 H6_0 H 0.2030714470 -0.0841065246 0.2729677079 H 0.1201610000 0 H5_0 H 0.6587383555 -0.0711155513 0.4146043196 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1111 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.2284734782 _cell_length_b 7.1545288994 _cell_length_c 19.3069622679 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.3149700849 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3100097432 0.9658017770 0.0758985074 S2 -0.0456008000 3 C8_0 C -0.3943713177 0.8858282348 0.0882183264 C3 0.4517458000 2 C11_0 C -0.3392003836 0.8946906521 -0.0152880000 C3 0.0995224000 2 N0_0 N -0.4166304099 0.9099342486 0.1489711445 N -0.5066723000 2 C9_0 C -0.4427448647 0.8045205571 0.0230943548 C3 -0.4854364000 2 C1_0 C -0.2886200061 0.9296955436 -0.0608948221 C4 -0.1639421000 3 C10_0 C -0.4106849455 0.8114708712 -0.0350591981 C3 -0.1193350000 2 C2_0 C -0.3742725161 0.9519266624 0.2201810996 C3 0.4659746000 2 H0_0 H -0.4751676142 0.8953092176 0.1417267920 H 0.3325750000 0 C0_0 C -0.5155766513 0.7267986672 0.0170505682 C2 0.5043514000 1 H1_0 H -0.2813234661 1.0803847735 -0.0681200983 H 0.0677642000 0 H2_0 H -0.3161226422 0.8691738427 -0.1155198313 H 0.0677642000 0 H3_0 H -0.2309243726 0.8655158250 -0.0367755911 H 0.0677642000 0 H8_0 H -0.4403693888 0.7548804827 -0.0893999556 H 0.1201610000 0 C3_0 C -0.4119646798 0.9864830720 0.2735229162 C3 -0.3694294000 2 C7_0 C -0.2923917160 0.9615032098 0.2452866256 C3 -0.1393062000 2 N2_0 N -0.5762572166 0.6640739192 0.0127690401 N -0.4826460000 1 N1_0 N -0.4945062719 0.9751468341 0.2563131072 N 0.6580224000 2 C4_0 C -0.3685179385 1.0331324727 0.3463455510 C3 -0.0094750000 2 C6_0 C -0.2506298204 1.0048325698 0.3173387965 C3 -0.1201610000 2 H7_0 H -0.2602108637 0.9306723983 0.2082575035 H 0.1201610000 0 O0_0 O -0.5370425649 0.9375167138 0.1911319544 O1 -0.3770620000 2 O1_0 O -0.5234839106 1.0023903262 0.3056297233 O1 -0.3770620000 2 C5_0 C -0.2883820118 1.0425946581 0.3685318593 C3 -0.1201610000 2 H4_0 H -0.3993274996 1.0615457708 0.3847896550 H 0.1201610000 0 H6_0 H -0.1874960174 1.0084348417 0.3329362887 H 0.1201610000 0 H5_0 H -0.2552368486 1.0736492553 0.4255405429 H 0.1201610000 0 H8_1 H -0.1543279079 1.1602784158 0.0418259155 H 0.1201610000 0 C10_1 C -0.0916228471 1.1567038718 0.0684989199 C3 -0.1193350000 2 C9_1 C -0.0551685241 1.0992701526 0.1427184591 C3 -0.4854364000 2 C11_1 C -0.0399969313 1.2103226817 0.0345324184 C3 0.0995224000 2 C0_1 C -0.0933649589 1.0441031314 0.1918917379 C2 0.5043514000 1 C8_1 C 0.0262256821 1.1080392841 0.1651235509 C3 0.4517458000 2 S0_1 S 0.0551814854 1.1898270303 0.0940127853 S2 -0.0456008000 3 C1_1 C -0.0565914082 1.2889328938 -0.0406215274 C4 -0.1639421000 3 N2_1 N -0.1217198421 0.9995331041 0.2356482750 N -0.4826460000 1 N0_1 N 0.0720033597 1.0685837290 0.2355826502 N -0.5066723000 2 H1_1 H -0.1097375761 1.2261874916 -0.0783604315 H 0.0677642000 0 H2_1 H -0.0665683365 1.4405634480 -0.0404418345 H 0.0677642000 0 H3_1 H -0.0091401404 1.2664374584 -0.0628394108 H 0.0677642000 0 C2_1 C 0.1501239055 1.0350318845 0.2662953931 C3 0.4659746000 2 H0_1 H 0.0457107985 1.0771660193 0.2756870727 H 0.3325750000 0 C3_1 C 0.1851629521 1.0288482174 0.3447014336 C3 -0.3694294000 2 C7_1 C 0.1992597276 1.0029173240 0.2243207545 C3 -0.1393062000 2 N1_1 N 0.1424166601 1.0696504462 0.3931214390 N 0.6580224000 2 C4_1 C 0.2646027847 0.9872284631 0.3772251559 C3 -0.0094750000 2 C6_1 C 0.2774232926 0.9636536466 0.2574585914 C3 -0.1201610000 2 H7_1 H 0.1747170344 1.0061322455 0.1647236476 H 0.1201610000 0 O0_1 O 0.0693850240 1.0946479152 0.3669203485 O1 -0.3770620000 2 O1_1 O 0.1773446911 1.0805735925 0.4605350849 O1 -0.3770620000 2 C5_1 C 0.3105372115 0.9541111761 0.3342249817 C3 -0.1201610000 2 H4_1 H 0.2894018540 0.9821766122 0.4367582210 H 0.1201610000 0 H6_1 H 0.3139902846 0.9387861573 0.2236771793 H 0.1201610000 0 H5_1 H 0.3719675431 0.9226842756 0.3597318699 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1112 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.8802976654 _cell_length_b 3.9811082540 _cell_length_c 17.4830440013 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.0609905676 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1057116849 0.1118049789 -0.1755652530 S2 -0.0456008000 3 C8_0 C -0.0992889585 0.0347533574 -0.0736944478 C3 0.4517458000 2 C11_0 C -0.0609977765 -0.0715535208 -0.1631093069 C3 0.0995224000 2 N0_0 N -0.1243130884 0.1171353046 -0.0354484100 N -0.5066723000 2 C9_0 C -0.0636636110 -0.1366047591 -0.0324192960 C3 -0.4854364000 2 C1_0 C -0.0477132766 -0.0908126773 -0.2329511957 C4 -0.1639421000 3 C10_0 C -0.0422863414 -0.1905031376 -0.0839162053 C3 -0.1193350000 2 C2_0 C -0.1593485933 0.2852413372 -0.0630044242 C3 0.4659746000 2 H0_0 H -0.1160607055 0.0404404992 0.0257659668 H 0.3325750000 0 C0_0 C -0.0517602863 -0.2641339706 0.0489201107 C2 0.5043514000 1 H1_0 H -0.0431516759 0.1580005812 -0.2547827263 H 0.0677642000 0 H2_0 H -0.0690971550 -0.2230215418 -0.2868840843 H 0.0677642000 0 H3_0 H -0.0196904136 -0.2274030926 -0.2119095240 H 0.0677642000 0 H8_0 H -0.0140516443 -0.3188103540 -0.0633521339 H 0.1201610000 0 C3_0 C -0.1802635854 0.3316358285 -0.0096683485 C3 -0.3694294000 2 C7_0 C -0.1770162831 0.4233768209 -0.1439304591 C3 -0.1393062000 2 N2_0 N -0.0420827729 -0.3858408549 0.1149447507 N -0.4826460000 1 N1_0 N -0.1659450902 0.2083686132 0.0744208592 N 0.6580224000 2 C4_0 C -0.2169038324 0.4957375192 -0.0387302253 C3 -0.0094750000 2 C6_0 C -0.2128779509 0.5879713249 -0.1705578991 C3 -0.1201610000 2 H7_0 H -0.1621037019 0.4048376691 -0.1864699307 H 0.1201610000 0 O0_0 O -0.1342636843 0.0396626236 0.1019174612 O1 -0.3770620000 2 O1_0 O -0.1851145522 0.2664673442 0.1180455044 O1 -0.3770620000 2 C5_0 C -0.2336164824 0.6219819597 -0.1185934973 C3 -0.1201610000 2 H4_0 H -0.2315962168 0.5167454729 0.0041541134 H 0.1201610000 0 H6_0 H -0.2249056051 0.6924000182 -0.2332198460 H 0.1201610000 0 H5_0 H -0.2622092569 0.7460234388 -0.1401009169 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1113 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 21.8317458111 _cell_length_b 26.8924110746 _cell_length_c 8.3254471179 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9190552399 0.5458883903 0.2482903638 S2 -0.0456008000 3 C8_0 C 0.9603396973 0.5573510500 0.0756627826 C3 0.4517458000 2 C11_0 C 0.8507647526 0.5382557856 0.1435835564 C3 0.0995224000 2 N0_0 N 1.0217076149 0.5668231798 0.0631398018 N -0.5066723000 2 C9_0 C 0.9216385823 0.5552639779 -0.0590172578 C3 -0.4854364000 2 C1_0 C 0.7936458866 0.5253656718 0.2328052323 C4 -0.1639421000 3 C10_0 C 0.8595300419 0.5446361636 -0.0178138333 C3 -0.1193350000 2 C2_0 C 1.0671987394 0.5699803755 0.1758748126 C3 0.4659746000 2 H0_0 H 1.0387485864 0.5718506524 -0.0518636600 H 0.3325750000 0 C0_0 C 0.9447301565 0.5612914623 -0.2156320247 C2 0.5043514000 1 H1_0 H 0.7948746306 0.4868407696 0.2772826441 H 0.0677642000 0 H2_0 H 0.7538504734 0.5293175174 0.1534338666 H 0.0677642000 0 H3_0 H 0.7864729837 0.5499768869 0.3365741703 H 0.0677642000 0 H8_0 H 0.8232415496 0.5426409778 -0.1068944603 H 0.1201610000 0 C3_0 C 1.1286201444 0.5820241795 0.1281077918 C3 -0.3694294000 2 C7_0 C 1.0569527193 0.5622617241 0.3413631608 C3 -0.1393062000 2 N2_0 N 0.9668827908 0.5656620248 -0.3429746202 N -0.4826460000 1 N1_0 N 1.1448527269 0.5920526476 -0.0351436693 N 0.6580224000 2 C4_0 C 1.1760040546 0.5844210570 0.2421823293 C3 -0.0094750000 2 C6_0 C 1.1043188754 0.5643671356 0.4513507686 C3 -0.1201610000 2 H7_0 H 1.0113891429 0.5544296506 0.3873485001 H 0.1201610000 0 O0_0 O 1.1967219655 0.6090195061 -0.0667735816 O1 -0.3770620000 2 O1_0 O 1.1064862829 0.5831762894 -0.1457010960 O1 -0.3770620000 2 C5_0 C 1.1644563015 0.5749297980 0.4023004950 C3 -0.1201610000 2 H4_0 H 1.2217973567 0.5941793763 0.2017027569 H 0.1201610000 0 H6_0 H 1.0939115041 0.5586086277 0.5779080407 H 0.1201610000 0 H5_0 H 1.2016974574 0.5771405978 0.4887757619 H 0.1201610000 0 C9_1 C 0.8627508697 0.6609913915 0.4169341171 C3 -0.4854364000 2 C0_1 C 0.8389843066 0.6387141949 0.5566416526 C2 0.5043514000 1 C8_1 C 0.9233948911 0.6775703650 0.3981477486 C3 0.4517458000 2 C10_1 C 0.8265470463 0.6677149049 0.2754642972 C3 -0.1193350000 2 N2_1 N 0.8168596322 0.6196841725 0.6692370900 N -0.4826460000 1 S0_1 S 0.9338539189 0.6996878359 0.2050212393 S2 -0.0456008000 3 N0_1 N 0.9659543499 0.6780930817 0.5193650371 N -0.5066723000 2 C11_1 C 0.8583153842 0.6882647398 0.1504669526 C3 0.0995224000 2 H8_1 H 0.7788039371 0.6562268332 0.2666773579 H 0.1201610000 0 C2_1 C 1.0281072572 0.6852114020 0.5174079277 C3 0.4659746000 2 H0_1 H 0.9503326109 0.6714575762 0.6347449378 H 0.3325750000 0 C1_1 C 0.8364106430 0.6986337933 -0.0157751898 C4 -0.1639421000 3 C3_1 C 1.0621896327 0.6870074209 0.6648914787 C3 -0.3694294000 2 C7_1 C 1.0620785724 0.6902849277 0.3736440386 C3 -0.1393062000 2 H1_1 H 0.7862388641 0.7011651886 -0.0154385733 H 0.0677642000 0 H2_1 H 0.8493599141 0.6687248092 -0.0989629523 H 0.0677642000 0 H3_1 H 0.8546453859 0.7336519604 -0.0637220002 H 0.0677642000 0 N1_1 N 1.0337853170 0.6831445232 0.8198550430 N 0.6580224000 2 C4_1 C 1.1262246090 0.6928385911 0.6635618614 C3 -0.0094750000 2 C6_1 C 1.1249398414 0.6965697350 0.3755497967 C3 -0.1201610000 2 H7_1 H 1.0393273816 0.6877934611 0.2576601832 H 0.1201610000 0 O0_1 O 0.9763048019 0.6766940599 0.8282482964 O1 -0.3770620000 2 O1_1 O 1.0657661142 0.6867145615 0.9436039058 O1 -0.3770620000 2 C5_1 C 1.1577257720 0.6978718356 0.5208475258 C3 -0.1201610000 2 H4_1 H 1.1497435278 0.6925177754 0.7786205093 H 0.1201610000 0 H6_1 H 1.1488595709 0.6996086580 0.2610429171 H 0.1201610000 0 H5_1 H 1.2074487668 0.7014216882 0.5210015127 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1114 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7527724353 _cell_length_b 8.3356901421 _cell_length_c 20.5786287380 _cell_angle_alpha 98.4622081802 _cell_angle_beta 89.8120753031 _cell_angle_gamma 64.7219788247 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8511090841 0.7253957789 0.9395851272 S2 -0.0456008000 3 C8_0 C 0.7874642581 0.9381413417 0.9212288284 C3 0.4517458000 2 C11_0 C 0.8965526358 0.6258943380 0.8571728668 C3 0.0995224000 2 N0_0 N 0.7415131039 1.0929030184 0.9654028865 N -0.5066723000 2 C9_0 C 0.7951230736 0.9316960239 0.8526615906 C3 -0.4854364000 2 C1_0 C 0.9613664824 0.4280734354 0.8391235974 C4 -0.1639421000 3 C10_0 C 0.8604349596 0.7527873555 0.8173720637 C3 -0.1193350000 2 C2_0 C 0.7068977012 1.1302054759 1.0326039081 C3 0.4659746000 2 H0_0 H 0.7342360355 1.2042154457 0.9467038367 H 0.3325750000 0 C0_0 C 0.7276267747 1.0871514365 0.8228699992 C2 0.5043514000 1 H1_0 H 0.8443919354 0.3897658850 0.8464164016 H 0.0677642000 0 H2_0 H 1.0774293939 0.3539015100 0.8688113340 H 0.0677642000 0 H3_0 H 1.0134469713 0.3842008322 0.7869742449 H 0.0677642000 0 H8_0 H 0.8785997620 0.7214971717 0.7639151242 H 0.1201610000 0 C3_0 C 0.6773173445 1.3028471730 1.0680510223 C3 -0.3694294000 2 C7_0 C 0.6963144058 1.0056021469 1.0703599150 C3 -0.1393062000 2 N2_0 N 0.6624009395 1.2175838046 0.7988128432 N -0.4826460000 1 N1_0 N 0.6899973739 1.4397480793 1.0364286813 N 0.6580224000 2 C4_0 C 0.6345646523 1.3453682590 1.1366137639 C3 -0.0094750000 2 C6_0 C 0.6583899758 1.0491645288 1.1380817426 C3 -0.1201610000 2 H7_0 H 0.7124117932 0.8741953813 1.0463059866 H 0.1201610000 0 O0_0 O 0.6706911139 1.5840584460 1.0701140028 O1 -0.3770620000 2 O1_0 O 0.7222604620 1.4112682523 0.9743517015 O1 -0.3770620000 2 C5_0 C 0.6257925278 1.2198918691 1.1717294753 C3 -0.1201610000 2 H4_0 H 0.6056111533 1.4806424307 1.1604795447 H 0.1201610000 0 H6_0 H 0.6511706394 0.9488825431 1.1651368640 H 0.1201610000 0 H5_0 H 0.5942225480 1.2528249210 1.2248563333 H 0.1201610000 0 H8_1 H 1.2532122322 0.4605327883 0.7361025620 H 0.1201610000 0 C10_1 C 1.2565787556 0.4407157378 0.6825938381 C3 -0.1193350000 2 C9_1 C 1.2098533920 0.5839491876 0.6455288117 C3 -0.4854364000 2 C11_1 C 1.3101975105 0.2760588909 0.6442660139 C3 0.0995224000 2 C0_1 C 1.1415562972 0.7662425058 0.6738832509 C2 0.5043514000 1 C8_1 C 1.2346221421 0.5239860848 0.5772249793 C3 0.4517458000 2 S0_1 S 1.3034923879 0.2948922094 0.5612609705 S2 -0.0456008000 3 C1_1 C 1.3676540992 0.0975059005 0.6651148201 C4 -0.1639421000 3 N2_1 N 1.0809065073 0.9178805094 0.6981976638 N -0.4826460000 1 N0_1 N 1.2144245840 0.6350499108 0.5320351723 N -0.5066723000 2 H1_1 H 1.4399564505 0.0952073825 0.7110774308 H 0.0677642000 0 H2_1 H 1.4667532406 -0.0119637864 0.6278740767 H 0.0677642000 0 H3_1 H 1.2434455313 0.0701238368 0.6739247324 H 0.0677642000 0 C2_1 C 1.2284917624 0.6038679184 0.4644947560 C3 0.4659746000 2 H0_1 H 1.1971167449 0.7641994956 0.5501830976 H 0.3325750000 0 C3_1 C 1.2276476937 0.7391738013 0.4283358890 C3 -0.3694294000 2 C7_1 C 1.2437850765 0.4413242607 0.4270970386 C3 -0.1393062000 2 N1_1 N 1.2158428676 0.9091553607 0.4600882000 N 0.6580224000 2 C4_1 C 1.2427665276 0.7086072026 0.3591456214 C3 -0.0094750000 2 C6_1 C 1.2613644667 0.4134294216 0.3588765639 C3 -0.1201610000 2 H7_1 H 1.2374472019 0.3364247732 0.4514507557 H 0.1201610000 0 O0_1 O 1.2023457603 0.9441492997 0.5225519129 O1 -0.3770620000 2 O1_1 O 1.2210175790 1.0190109316 0.4260745191 O1 -0.3770620000 2 C5_1 C 1.2619059953 0.5463421544 0.3243379485 C3 -0.1201610000 2 H4_1 H 1.2386880179 0.8153550758 0.3336764408 H 0.1201610000 0 H6_1 H 1.2733623790 0.2852807119 0.3324021963 H 0.1201610000 0 H5_1 H 1.2767067156 0.5246468336 0.2707801510 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1115 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.9922572890 _cell_length_b 3.9445949719 _cell_length_c 34.5177906893 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.4152157354 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2117116845 0.8944388804 0.8915647736 S2 -0.0456008000 3 C8_0 C -1.0336553388 0.9405734846 0.9011249350 C3 0.4517458000 2 C11_0 C -1.3083222394 1.0955458990 0.9359660681 C3 0.0995224000 2 N0_0 N -0.8927354272 0.8284682463 0.8779816954 N -0.5066723000 2 C9_0 C -1.0506623711 1.1140823904 0.9375278584 C3 -0.4854364000 2 C1_0 C -1.4780574400 1.1504301182 0.9459271206 C4 -0.1639421000 3 C10_0 C -1.2072153302 1.1968953995 0.9570341684 C3 -0.1193350000 2 C2_0 C -0.8512018496 0.6567835937 0.8423480222 C3 0.4659746000 2 H0_0 H -0.7985583436 0.8700792275 0.8893010733 H 0.3325750000 0 C0_0 C -0.9253755015 1.2186212644 0.9518739735 C2 0.5043514000 1 H1_0 H -1.5430618131 0.9135253875 0.9470795299 H 0.0677642000 0 H2_0 H -1.5105844517 1.3132680274 0.9237002363 H 0.0677642000 0 H3_0 H -1.5174366114 1.2737818523 0.9753573531 H 0.0677642000 0 H8_0 H -1.2401844343 1.3333425742 0.9854757364 H 0.1201610000 0 C3_0 C -0.6932907239 0.5605623302 0.8246646679 C3 -0.3694294000 2 C7_0 C -0.9587255943 0.5615479495 0.8209019047 C3 -0.1393062000 2 N2_0 N -0.8223284102 1.3209000031 0.9632190473 N -0.4826460000 1 N1_0 N -0.5718733529 0.6307335746 0.8433144680 N 0.6580224000 2 C4_0 C -0.6500653718 0.3916538193 0.7874522353 C3 -0.0094750000 2 C6_0 C -0.9130387197 0.3945783211 0.7844358124 C3 -0.1201610000 2 H7_0 H -1.0805110680 0.6193288898 0.8331381973 H 0.1201610000 0 O0_0 O -0.6031374493 0.7977226110 0.8758616981 O1 -0.3770620000 2 O1_0 O -0.4385301301 0.5263917770 0.8272879980 O1 -0.3770620000 2 C5_0 C -0.7574557683 0.3116802634 0.7668456010 C3 -0.1201610000 2 H4_0 H -0.5288933001 0.3249990487 0.7756800691 H 0.1201610000 0 H6_0 H -1.0009453491 0.3252455260 0.7694166963 H 0.1201610000 0 H5_0 H -0.7216249643 0.1841071673 0.7378203986 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1116 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.9301830394 _cell_length_b 16.6553237721 _cell_length_c 9.4987938367 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.6220084597 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2175803159 0.7234231415 0.2938034405 S2 -0.0456008000 3 C8_0 C -1.4189023383 0.7014332853 0.4776419738 C3 0.4517458000 2 C11_0 C -1.3582933817 0.6341513522 0.2344006517 C3 0.0995224000 2 N0_0 N -1.4183221771 0.7466943792 0.5986664061 N -0.5066723000 2 C9_0 C -1.5964478494 0.6274108068 0.4903663714 C3 -0.4854364000 2 C1_0 C -1.2606349131 0.6143619990 0.0746045307 C4 -0.1639421000 3 C10_0 C -1.5569639793 0.5899247540 0.3515313845 C3 -0.1193350000 2 C2_0 C -1.2607591145 0.8182178437 0.6119933878 C3 0.4659746000 2 H0_0 H -1.5614765370 0.7240849097 0.7009579055 H 0.3325750000 0 C0_0 C -1.8022730484 0.5957134351 0.6266310390 C2 0.5043514000 1 H1_0 H -1.3666417507 0.6583377950 0.0122845171 H 0.0677642000 0 H2_0 H -1.3680271855 0.5552093347 0.0605889709 H 0.0677642000 0 H3_0 H -0.9710418206 0.6125223056 0.0231524246 H 0.0677642000 0 H8_0 H -1.6753234236 0.5322479026 0.3393102776 H 0.1201610000 0 C3_0 C -1.3113008243 0.8540562201 0.7543755012 C3 -0.3694294000 2 C7_0 C -1.0404152086 0.8608767567 0.4893365295 C3 -0.1393062000 2 N2_0 N -1.9793741128 0.5703813757 0.7398456874 N -0.4826460000 1 N1_0 N -1.5256419426 0.8179568277 0.8888337501 N 0.6580224000 2 C4_0 C -1.1557753053 0.9285123773 0.7680103254 C3 -0.0094750000 2 C6_0 C -0.8894701891 0.9338319345 0.5061089819 C3 -0.1201610000 2 H7_0 H -0.9833149134 0.8356072699 0.3791904901 H 0.1201610000 0 O0_0 O -1.5572918942 0.8521607904 1.0087452761 O1 -0.3770620000 2 O1_0 O -1.6806290920 0.7518187945 0.8825272913 O1 -0.3770620000 2 C5_0 C -0.9494928445 0.9692860464 0.6456717006 C3 -0.1201610000 2 H4_0 H -1.2036787761 0.9522248254 0.8789176717 H 0.1201610000 0 H6_0 H -0.7185009344 0.9638160679 0.4085307353 H 0.1201610000 0 H5_0 H -0.8318523606 1.0273425817 0.6559793843 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1117 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 7.6001821926 _cell_length_b 13.5511828856 _cell_length_c 23.7191069841 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4484097684 0.8308323146 0.6128334384 S2 -0.0456008000 3 C8_0 C 0.5327284426 0.7151143736 0.5993304260 C3 0.4517458000 2 C11_0 C 0.4586226911 0.8151047605 0.6853915916 C3 0.0995224000 2 N0_0 N 0.5642555065 0.6753645051 0.5472298315 N -0.5066723000 2 C9_0 C 0.5673816704 0.6656749190 0.6502107526 C3 -0.4854364000 2 C1_0 C 0.4036284038 0.8972959863 0.7232336558 C4 -0.1639421000 3 C10_0 C 0.5242223587 0.7239344282 0.6985276880 C3 -0.1193350000 2 C2_0 C 0.5346095948 0.7115016211 0.4940147629 C3 0.4659746000 2 H0_0 H 0.6212747066 0.6058937952 0.5457528049 H 0.3325750000 0 C0_0 C 0.6422890150 0.5707983455 0.6526714774 C2 0.5043514000 1 H1_0 H 0.4992494476 0.9583305919 0.7220151162 H 0.0677642000 0 H2_0 H 0.3928395350 0.8716523894 0.7669254925 H 0.0677642000 0 H3_0 H 0.2752330432 0.9277466967 0.7109066463 H 0.0677642000 0 H8_0 H 0.5431877580 0.6979340634 0.7415159670 H 0.1201610000 0 C3_0 C 0.5824278469 0.6540167008 0.4455697645 C3 -0.3694294000 2 C7_0 C 0.4580455030 0.8047757313 0.4833914620 C3 -0.1393062000 2 N2_0 N 0.7079463945 0.4925975526 0.6546099129 N -0.4826460000 1 N1_0 N 0.6641753916 0.5589721990 0.4497832053 N 0.6580224000 2 C4_0 C 0.5518282976 0.6895743874 0.3907082131 C3 -0.0094750000 2 C6_0 C 0.4302700698 0.8386019299 0.4290604688 C3 -0.1201610000 2 H7_0 H 0.4168392140 0.8522481953 0.5178562613 H 0.1201610000 0 O0_0 O 0.7021620908 0.5131765864 0.4059467638 O1 -0.3770620000 2 O1_0 O 0.6974569587 0.5229686988 0.4980807065 O1 -0.3770620000 2 C5_0 C 0.4764426166 0.7810093180 0.3821985065 C3 -0.1201610000 2 H4_0 H 0.5892689333 0.6420220399 0.3558429823 H 0.1201610000 0 H6_0 H 0.3695160210 0.9105188329 0.4227860303 H 0.1201610000 0 H5_0 H 0.4507846402 0.8085426682 0.3398620115 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1118 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 11.2166348203 _cell_length_b 11.7594397191 _cell_length_c 18.4733150168 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.0216248844 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3332778746 -0.2177424388 -0.1186268925 S2 -0.0456008000 3 C8_0 C -0.2350159868 -0.1086007293 -0.0934147806 C3 0.4517458000 2 C11_0 C -0.2588104385 -0.2525968774 -0.1944075885 C3 0.0995224000 2 N0_0 N -0.2407025823 -0.0346794565 -0.0364865739 N -0.5066723000 2 C9_0 C -0.1458802358 -0.1015885671 -0.1421492178 C3 -0.4854364000 2 C1_0 C -0.3014812716 -0.3477801776 -0.2432326519 C4 -0.1639421000 3 C10_0 C -0.1619029130 -0.1832534689 -0.1994050362 C3 -0.1193350000 2 C2_0 C -0.3122624105 -0.0312004190 0.0198169904 C3 0.4659746000 2 H0_0 H -0.1811434398 0.0330876600 -0.0338589777 H 0.3325750000 0 C0_0 C -0.0514564810 -0.0226580949 -0.1332265782 C2 0.5043514000 1 H1_0 H -0.3063968382 -0.4279200193 -0.2131762425 H 0.0677642000 0 H2_0 H -0.2401494546 -0.3583088870 -0.2857752481 H 0.0677642000 0 H3_0 H -0.3912849383 -0.3319106991 -0.2701370268 H 0.0677642000 0 H8_0 H -0.1037842193 -0.1896524255 -0.2433622222 H 0.1201610000 0 C3_0 C -0.2981889699 0.0589793470 0.0722108848 C3 -0.3694294000 2 C7_0 C -0.4008279206 -0.1136133719 0.0303919144 C3 -0.1393062000 2 N2_0 N 0.0262561504 0.0438453475 -0.1244487505 N -0.4826460000 1 N1_0 N -0.2107656771 0.1472765242 0.0687323674 N 0.6580224000 2 C4_0 C -0.3702524168 0.0638716488 0.1306775090 C3 -0.0094750000 2 C6_0 C -0.4711104841 -0.1071330927 0.0881662316 C3 -0.1201610000 2 H7_0 H -0.4152236496 -0.1844623939 -0.0071569993 H 0.1201610000 0 O0_0 O -0.1484233489 0.1525986887 0.0148793344 O1 -0.3770620000 2 O1_0 O -0.1971521514 0.2177176898 0.1193283291 O1 -0.3770620000 2 C5_0 C -0.4564376917 -0.0178730583 0.1387309077 C3 -0.1201610000 2 H4_0 H -0.3557047384 0.1341167511 0.1686914274 H 0.1201610000 0 H6_0 H -0.5389873084 -0.1721845034 0.0936713650 H 0.1201610000 0 H5_0 H -0.5130805023 -0.0127837072 0.1836117915 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1119 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.7993887640 _cell_length_b 14.0905187180 _cell_length_c 9.0167410648 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.6521483379 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4888439395 0.6931399568 -0.9337818169 S2 -0.0456008000 3 C8_0 C -0.6090984818 0.7586287945 -0.8691256998 C3 0.4517458000 2 C11_0 C -0.3954848180 0.7934852372 -0.9611137228 C3 0.0995224000 2 N0_0 N -0.7159402913 0.7233506801 -0.8166235861 N -0.5066723000 2 C9_0 C -0.5761287710 0.8557484006 -0.8688584175 C3 -0.4854364000 2 C1_0 C -0.2676133814 0.7848908635 -1.0170656200 C4 -0.1639421000 3 C10_0 C -0.4546941941 0.8736969776 -0.9214987324 C3 -0.1193350000 2 C2_0 C -0.7702367076 0.6330789120 -0.8213714449 C3 0.4659746000 2 H0_0 H -0.7687561963 0.7705978210 -0.7653337669 H 0.3325750000 0 C0_0 C -0.6524895080 0.9270480813 -0.8180806399 C2 0.5043514000 1 H1_0 H -0.1739744890 0.7565934190 -0.9267486069 H 0.0677642000 0 H2_0 H -0.2382241803 0.8549918568 -1.0504206343 H 0.0677642000 0 H3_0 H -0.2878474525 0.7383944675 -1.1193272763 H 0.0677642000 0 H8_0 H -0.4119578358 0.9443307525 -0.9271567272 H 0.1201610000 0 C3_0 C -0.8650249338 0.6093432393 -0.7332575792 C3 -0.3694294000 2 C7_0 C -0.7378275105 0.5599411372 -0.9117488026 C3 -0.1393062000 2 N2_0 N -0.7152826708 0.9865724309 -0.7753288483 N -0.4826460000 1 N1_0 N -0.9104597588 0.6783934644 -0.6411055262 N 0.6580224000 2 C4_0 C -0.9191403807 0.5168801769 -0.7341775835 C3 -0.0094750000 2 C6_0 C -0.7951248372 0.4699680627 -0.9145471983 C3 -0.1201610000 2 H7_0 H -0.6740184083 0.5748724221 -0.9887329921 H 0.1201610000 0 O0_0 O -0.8896452237 0.7657599959 -0.6614664114 O1 -0.3770620000 2 O1_0 O -0.9695486330 0.6519028058 -0.5440794032 O1 -0.3770620000 2 C5_0 C -0.8848617585 0.4470217784 -0.8245470623 C3 -0.1201610000 2 H4_0 H -0.9917486310 0.5029802337 -0.6661772795 H 0.1201610000 0 H6_0 H -0.7719724359 0.4176377069 -0.9925163328 H 0.1201610000 0 H5_0 H -0.9318057854 0.3766022158 -0.8295772579 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1120 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.8539685453 _cell_length_b 7.3532820694 _cell_length_c 20.8819349469 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.0998853164 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0003792922 0.2377208673 -0.0147866136 S2 -0.0456008000 3 C8_0 C -0.1449185638 0.4522182977 0.0053017781 C3 0.4517458000 2 C11_0 C -0.1246865610 0.2659716397 -0.0949263771 C3 0.0995224000 2 N0_0 N -0.0905623129 0.5343311624 0.0641843692 N -0.5066723000 2 C9_0 C -0.2889893041 0.5410549039 -0.0484982030 C3 -0.4854364000 2 C1_0 C -0.0745874865 0.1184546200 -0.1426708936 C4 -0.1639421000 3 C10_0 C -0.2722482801 0.4334285532 -0.1052109130 C3 -0.1193350000 2 C2_0 C -0.0655651186 0.4546649244 0.1235644285 C3 0.4659746000 2 H0_0 H -0.0292172376 0.6710157218 0.0652171866 H 0.3325750000 0 C0_0 C -0.4457390268 0.7139051767 -0.0454743701 C2 0.5043514000 1 H1_0 H 0.2013694514 0.0885484006 -0.1485397910 H 0.0677642000 0 H2_0 H -0.1892527993 0.1601222814 -0.1892229256 H 0.0677642000 0 H3_0 H -0.1992092669 -0.0079835072 -0.1275335716 H 0.0677642000 0 H8_0 H -0.3706390456 0.4790849205 -0.1519302280 H 0.1201610000 0 C3_0 C 0.0794850706 0.5512164650 0.1777093147 C3 -0.3694294000 2 C7_0 C -0.1844942431 0.2757537149 0.1344048121 C3 -0.1393062000 2 N2_0 N -0.5843487823 0.8553092577 -0.0427532055 N -0.4826460000 1 N1_0 N 0.2171628451 0.7315749837 0.1726072927 N 0.6580224000 2 C4_0 C 0.1007465293 0.4693017549 0.2385104801 C3 -0.0094750000 2 C6_0 C -0.1615594630 0.1976609972 0.1946268934 C3 -0.1201610000 2 H7_0 H -0.3045734486 0.1993844269 0.0947947840 H 0.1201610000 0 O0_0 O 0.1673813492 0.8195586788 0.1210782194 O1 -0.3770620000 2 O1_0 O 0.3872076854 0.7974279909 0.2192132463 O1 -0.3770620000 2 C5_0 C -0.0166744598 0.2942027397 0.2473083045 C3 -0.1201610000 2 H4_0 H 0.2099870629 0.5496933789 0.2779785078 H 0.1201610000 0 H6_0 H -0.2657120305 0.0612713933 0.2008547101 H 0.1201610000 0 H5_0 H 0.0004629241 0.2324711039 0.2947247131 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1121 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.3045709304 _cell_length_b 14.7235499235 _cell_length_c 19.5165776944 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9949473161 0.3817981821 0.0354427208 S2 -0.0456008000 3 C8_0 C 0.7941091060 0.4039697505 0.0513688675 C3 0.4517458000 2 C11_0 C 0.9567833443 0.3449120407 -0.0473392817 C3 0.0995224000 2 N0_0 N 0.7345886114 0.4457643064 0.1097104592 N -0.5066723000 2 C9_0 C 0.7019539267 0.3837766847 -0.0064380981 C3 -0.4854364000 2 C1_0 C 1.0907786228 0.3108966097 -0.0914627642 C4 -0.1639421000 3 C10_0 C 0.7956303283 0.3507887059 -0.0624424176 C3 -0.1193350000 2 C2_0 C 0.7621762897 0.4221109800 0.1765909462 C3 0.4659746000 2 H0_0 H 0.6620424508 0.5019465958 0.1036843545 H 0.3325750000 0 C0_0 C 0.5326034034 0.3904996815 -0.0051713292 C2 0.5043514000 1 H1_0 H 1.2031517192 0.3044827482 -0.0626283042 H 0.0677642000 0 H2_0 H 1.1127561796 0.3574688764 -0.1343380118 H 0.0677642000 0 H3_0 H 1.0601034017 0.2444157080 -0.1133159727 H 0.0677642000 0 H8_0 H 0.7437563706 0.3311772768 -0.1114579458 H 0.1201610000 0 C3_0 C 0.7024687280 0.4755036925 0.2324168368 C3 -0.3694294000 2 C7_0 C 0.8473553254 0.3421142374 0.1938253596 C3 -0.1393062000 2 N2_0 N 0.3922235933 0.3949992216 -0.0011635396 N -0.4826460000 1 N1_0 N 0.6050895059 0.5548244914 0.2221803359 N 0.6580224000 2 C4_0 C 0.7337361022 0.4505059626 0.3007103406 C3 -0.0094750000 2 C6_0 C 0.8746045246 0.3178649601 0.2612730289 C3 -0.1201610000 2 H7_0 H 0.8901384596 0.2980966541 0.1528657695 H 0.1201610000 0 O0_0 O 0.5721148375 0.5802111891 0.1619555565 O1 -0.3770620000 2 O1_0 O 0.5538182657 0.5970098862 0.2732852567 O1 -0.3770620000 2 C5_0 C 0.8196624321 0.3727351367 0.3155378297 C3 -0.1201610000 2 H4_0 H 0.6875737518 0.4941573003 0.3411510484 H 0.1201610000 0 H6_0 H 0.9384580303 0.2545860655 0.2714530729 H 0.1201610000 0 H5_0 H 0.8420936324 0.3545649551 0.3688005527 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1122 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.5168209703 _cell_length_b 3.9619406289 _cell_length_c 29.1481951688 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.3354779029 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5787790252 0.9840167993 -0.5773581953 S2 -0.0456008000 3 C8_0 C 0.5545126366 1.1621122081 -0.6158142460 C3 0.4517458000 2 C11_0 C 0.6620972916 0.9935477049 -0.6360355802 C3 0.0995224000 2 N0_0 N 0.4886911968 1.2477674353 -0.5857366058 N -0.5066723000 2 C9_0 C 0.6096446846 1.2206231982 -0.6731318643 C3 -0.4854364000 2 C1_0 C 0.7135409073 0.8818190041 -0.6301385024 C4 -0.1639421000 3 C10_0 C 0.6701894851 1.1201420600 -0.6837553656 C3 -0.1193350000 2 C2_0 C 0.4477772944 1.2105952911 -0.6011513839 C3 0.4659746000 2 H0_0 H 0.4637540375 1.3491339269 -0.5447085332 H 0.3325750000 0 C0_0 C 0.6080014221 1.3911028097 -0.7147203687 C2 0.5043514000 1 H1_0 H 0.7083983666 0.6130636470 -0.6188538147 H 0.0677642000 0 H2_0 H 0.7098826910 1.0236313855 -0.5958158310 H 0.0677642000 0 H3_0 H 0.7630587996 0.9242295667 -0.6709838486 H 0.0677642000 0 H8_0 H 0.7184213458 1.1515544352 -0.7256467515 H 0.1201610000 0 C3_0 C 0.3814072452 1.3383178357 -0.5644591781 C3 -0.3694294000 2 C7_0 C 0.4678939961 1.0410088220 -0.6520932360 C3 -0.1393062000 2 N2_0 N 0.6080069368 1.5395590343 -0.7494670464 N -0.4826460000 1 N1_0 N 0.3553074570 1.5132987452 -0.5115751448 N 0.6580224000 2 C4_0 C 0.3388067157 1.2974077374 -0.5794845423 C3 -0.0094750000 2 C6_0 C 0.4250072227 1.0006566689 -0.6657702669 C3 -0.1201610000 2 H7_0 H 0.5173809464 0.9334025309 -0.6802371429 H 0.1201610000 0 O0_0 O 0.3907300928 1.5447341674 -0.4946070397 O1 -0.3770620000 2 O1_0 O 0.2984366402 1.6338799865 -0.4826844592 O1 -0.3770620000 2 C5_0 C 0.3602129478 1.1293989690 -0.6296322285 C3 -0.1201610000 2 H4_0 H 0.2891683395 1.4017828949 -0.5505195461 H 0.1201610000 0 H6_0 H 0.4409709308 0.8607936366 -0.7045360726 H 0.1201610000 0 H5_0 H 0.3272428538 1.0942799345 -0.6410869660 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1123 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5788805592 _cell_length_b 9.0942801928 _cell_length_c 12.3410993085 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.1551234895 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3521391629 0.4907259242 0.3551384745 S2 -0.0456008000 3 C8_0 C -0.2767118596 0.5923389708 0.2655824632 C3 0.4517458000 2 C11_0 C -0.2324493614 0.5218434744 0.4633022143 C3 0.0995224000 2 N0_0 N -0.3351860644 0.6194396322 0.1589299570 N -0.5066723000 2 C9_0 C -0.1590636409 0.6432608508 0.3172069151 C3 -0.4854364000 2 C1_0 C -0.2425953996 0.4664669093 0.5754765542 C4 -0.1639421000 3 C10_0 C -0.1351809130 0.6024872275 0.4300360634 C3 -0.1193350000 2 C2_0 C -0.2972528384 0.5630113972 0.0658352673 C3 0.4659746000 2 H0_0 H -0.4184593751 0.6788981326 0.1455150252 H 0.3325750000 0 C0_0 C -0.0752175012 0.7277189597 0.2629600673 C2 0.5043514000 1 H1_0 H -0.2520853366 0.3463465974 0.5776096218 H 0.0677642000 0 H2_0 H -0.3273646396 0.5119195672 0.6055661799 H 0.0677642000 0 H3_0 H -0.1574827922 0.5002688800 0.6311806043 H 0.0677642000 0 H8_0 H -0.0500598765 0.6333684160 0.4854812113 H 0.1201610000 0 C3_0 C -0.3645473231 0.5933248895 -0.0407577287 C3 -0.3694294000 2 C7_0 C -0.1903735372 0.4685336850 0.0717360010 C3 -0.1393062000 2 N2_0 N -0.0057376471 0.7966908018 0.2171615109 N -0.4826460000 1 N1_0 N -0.4731428036 0.6892043462 -0.0575281865 N 0.6580224000 2 C4_0 C -0.3269242892 0.5276300713 -0.1344389839 C3 -0.0094750000 2 C6_0 C -0.1545052312 0.4068967071 -0.0215279201 C3 -0.1201610000 2 H7_0 H -0.1376671621 0.4425568639 0.1518093014 H 0.1201610000 0 O0_0 O -0.5107731314 0.7498634006 0.0245433016 O1 -0.3770620000 2 O1_0 O -0.5280485139 0.7115754214 -0.1523991319 O1 -0.3770620000 2 C5_0 C -0.2231451784 0.4345332993 -0.1256676850 C3 -0.1201610000 2 H4_0 H -0.3826235063 0.5525122823 -0.2132536650 H 0.1201610000 0 H6_0 H -0.0715039596 0.3347498515 -0.0143902162 H 0.1201610000 0 H5_0 H -0.1946354662 0.3821640091 -0.1976228360 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1124 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 7.4593088022 _cell_length_b 12.1571835949 _cell_length_c 15.4922446662 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.0083991138 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8324807020 0.0670157122 -0.1316090508 S2 -0.0456008000 3 C8_0 C -0.7673102504 0.1521961201 -0.2318594753 C3 0.4517458000 2 C11_0 C -0.7888477677 -0.0521173015 -0.2011692020 C3 0.0995224000 2 N0_0 N -0.7748378509 0.2649439963 -0.2312293516 N -0.5066723000 2 C9_0 C -0.7151554312 0.0885649334 -0.3163839318 C3 -0.4854364000 2 C1_0 C -0.8197855578 -0.1623970990 -0.1540022686 C4 -0.1639421000 3 C10_0 C -0.7280600194 -0.0270912811 -0.2974499323 C3 -0.1193350000 2 C2_0 C -0.7640903935 0.3411893121 -0.1686366151 C3 0.4659746000 2 H0_0 H -0.7727909262 0.3030539699 -0.2916255345 H 0.3325750000 0 C0_0 C -0.6523521778 0.1353671843 -0.4099995933 C2 0.5043514000 1 H1_0 H -0.7337981894 -0.1716008205 -0.1133796116 H 0.0677642000 0 H2_0 H -0.7699172691 -0.2259424981 -0.2113168219 H 0.0677642000 0 H3_0 H -0.9824615268 -0.1776619629 -0.1015714136 H 0.0677642000 0 H8_0 H -0.6876100555 -0.0889803555 -0.3547523415 H 0.1201610000 0 C3_0 C -0.7602023163 0.4563469191 -0.1895572700 C3 -0.3694294000 2 C7_0 C -0.7491092619 0.3125258379 -0.0840785372 C3 -0.1393062000 2 N2_0 N -0.5991196592 0.1751370641 -0.4876327672 N -0.4826460000 1 N1_0 N -0.7657631984 0.4970035659 -0.2750937899 N 0.6580224000 2 C4_0 C -0.7423243303 0.5352169954 -0.1278984689 C3 -0.0094750000 2 C6_0 C -0.7311081312 0.3916638016 -0.0243594154 C3 -0.1201610000 2 H7_0 H -0.7449733428 0.2261774523 -0.0668379150 H 0.1201610000 0 O0_0 O -0.7790055468 0.4291091671 -0.3340286646 O1 -0.3770620000 2 O1_0 O -0.7561412059 0.5977139885 -0.2908928289 O1 -0.3770620000 2 C5_0 C -0.7279484357 0.5040577065 -0.0458487610 C3 -0.1201610000 2 H4_0 H -0.7377674298 0.6212782520 -0.1475494047 H 0.1201610000 0 H6_0 H -0.7172707785 0.3662309841 0.0396911268 H 0.1201610000 0 H5_0 H -0.7133468752 0.5654243464 0.0013997928 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1125 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4971437566 _cell_length_b 15.9681847071 _cell_length_c 12.1499136042 _cell_angle_alpha 90.0000000000 _cell_angle_beta 134.9707854869 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5883725856 0.8826946861 0.8852018991 S2 -0.0456008000 3 C8_0 C 0.4152410703 0.8394272868 0.7018016560 C3 0.4517458000 2 C11_0 C 0.4219835746 0.8504002918 0.9111461386 C3 0.0995224000 2 N0_0 N 0.4632433221 0.8457939869 0.6138682294 N -0.5066723000 2 C9_0 C 0.2339675153 0.8008247661 0.6628194689 C3 -0.4854364000 2 C1_0 C 0.4873078341 0.8679822658 1.0595970736 C4 -0.1639421000 3 C10_0 C 0.2388406501 0.8080138127 0.7826291013 C3 -0.1193350000 2 C2_0 C 0.3410662993 0.8920326204 0.4797724973 C3 0.4659746000 2 H0_0 H 0.6155073637 0.8250074285 0.6618430272 H 0.3325750000 0 C0_0 C 0.0704477910 0.7572675862 0.5211516814 C2 0.5043514000 1 H1_0 H 0.5095324253 0.9353162142 1.0861691292 H 0.0677642000 0 H2_0 H 0.6440412213 0.8369357824 1.1593901309 H 0.0677642000 0 H3_0 H 0.3574898982 0.8450325383 1.0510711600 H 0.0677642000 0 H8_0 H 0.1094748948 0.7831022878 0.7719233080 H 0.1201610000 0 C3_0 C 0.4055968015 0.9026298835 0.3993033856 C3 -0.3694294000 2 C7_0 C 0.1461692658 0.9346923331 0.4172883601 C3 -0.1393062000 2 N2_0 N -0.0591901969 0.7203463899 0.4041719380 N -0.4826460000 1 N1_0 N 0.6050396935 0.8658473425 0.4534365214 N 0.6580224000 2 C4_0 C 0.2808638411 0.9532725070 0.2658938368 C3 -0.0094750000 2 C6_0 C 0.0275303258 0.9850607267 0.2872242504 C3 -0.1201610000 2 H7_0 H 0.0923401250 0.9289353261 0.4758653364 H 0.1201610000 0 O0_0 O 0.7178404017 0.8178682808 0.5693259373 O1 -0.3770620000 2 O1_0 O 0.6612099521 0.8829736402 0.3851137298 O1 -0.3770620000 2 C5_0 C 0.0935562489 0.9949609995 0.2095968232 C3 -0.1201610000 2 H4_0 H 0.3405611448 0.9593682601 0.2112694912 H 0.1201610000 0 H6_0 H -0.1170654490 1.0188533844 0.2467351999 H 0.1201610000 0 H5_0 H 0.0019060630 1.0361340504 0.1090900886 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1126 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.7258805962 _cell_length_b 8.7068433659 _cell_length_c 14.7639679049 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.0747600612 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0316735993 0.0806288469 0.6567290705 S2 -0.0456008000 3 C8_0 C -0.0809241542 -0.1090019011 0.6482815191 C3 0.4517458000 2 C11_0 C -0.2020285246 0.1332294290 0.7230451258 C3 0.0995224000 2 N0_0 N 0.0057511740 -0.2279994628 0.6062050946 N -0.5066723000 2 C9_0 C -0.2258632228 -0.1284917171 0.6962556505 C3 -0.4854364000 2 C1_0 C -0.2388340330 0.2969545066 0.7471434366 C4 -0.1639421000 3 C10_0 C -0.2922661567 0.0096084042 0.7388689899 C3 -0.1193350000 2 C2_0 C 0.1446854535 -0.2307439601 0.5521250209 C3 0.4659746000 2 H0_0 H -0.0355321521 -0.3380872319 0.6189059447 H 0.3325750000 0 C0_0 C -0.3005270672 -0.2676063132 0.6989050008 C2 0.5043514000 1 H1_0 H -0.2673230482 0.3564863147 0.6892715299 H 0.0677642000 0 H2_0 H -0.1505635980 0.3617554717 0.7614961869 H 0.0677642000 0 H3_0 H -0.3319669491 0.3033837206 0.8089993941 H 0.0677642000 0 H8_0 H -0.4055306558 0.0181087600 0.7757617839 H 0.1201610000 0 C3_0 C 0.2182394504 -0.3742050966 0.5280326760 C3 -0.3694294000 2 C7_0 C 0.2231725587 -0.0960049391 0.5183953858 C3 -0.1393062000 2 N2_0 N -0.3662406520 -0.3809274131 0.7011446593 N -0.4826460000 1 N1_0 N 0.1515407106 -0.5200127009 0.5567936819 N 0.6580224000 2 C4_0 C 0.3623598450 -0.3778255393 0.4751491769 C3 -0.0094750000 2 C6_0 C 0.3646506501 -0.1026198553 0.4656826299 C3 -0.1201610000 2 H7_0 H 0.1717149548 0.0157799501 0.5320411273 H 0.1201610000 0 O0_0 O 0.2239510030 -0.6396828284 0.5388190606 O1 -0.3770620000 2 O1_0 O 0.0192549777 -0.5242069224 0.6000271189 O1 -0.3770620000 2 C5_0 C 0.4364815384 -0.2437037472 0.4445418240 C3 -0.1201610000 2 H4_0 H 0.4118463954 -0.4898548180 0.4579599233 H 0.1201610000 0 H6_0 H 0.4200123945 0.0042373395 0.4399233050 H 0.1201610000 0 H5_0 H 0.5482082977 -0.2478462540 0.4039161733 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1127 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5869788108 _cell_length_b 8.1979916721 _cell_length_c 9.6850076824 _cell_angle_alpha 94.0779251660 _cell_angle_beta 80.5910123825 _cell_angle_gamma 94.0840067986 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8175479896 0.1952626788 0.6418169009 S2 -0.0456008000 3 C8_0 C 0.7915123920 0.3931226094 0.6013339556 C3 0.4517458000 2 C11_0 C 0.8985864457 0.2600932260 0.7957909299 C3 0.0995224000 2 N0_0 N 0.7308669316 0.4414830525 0.4855612361 N -0.5066723000 2 C9_0 C 0.8457213216 0.5057943955 0.7046085092 C3 -0.4854364000 2 C1_0 C 0.9559768218 0.1397185248 0.8852377367 C4 -0.1639421000 3 C10_0 C 0.9042296291 0.4273392227 0.8145344425 C3 -0.1193350000 2 C2_0 C 0.6768169713 0.3546024040 0.3721363676 C3 0.4659746000 2 H0_0 H 0.7296751267 0.5666314045 0.4762086985 H 0.3325750000 0 C0_0 C 0.8492380809 0.6766753980 0.6956063792 C2 0.5043514000 1 H1_0 H 1.0721190421 0.0761929632 0.8298042781 H 0.0677642000 0 H2_0 H 0.8495685561 0.0453212477 0.9159807570 H 0.0677642000 0 H3_0 H 0.9934213057 0.2036719501 0.9805640836 H 0.0677642000 0 H8_0 H 0.9502676175 0.4953125428 0.9037596450 H 0.1201610000 0 C3_0 C 0.6373338535 0.4394502961 0.2570944854 C3 -0.3694294000 2 C7_0 C 0.6580284494 0.1816029507 0.3601203960 C3 -0.1393062000 2 N2_0 N 0.8549375791 0.8185257711 0.6853973637 N -0.4826460000 1 N1_0 N 0.6457869621 0.6144671853 0.2561992336 N 0.6580224000 2 C4_0 C 0.5864077185 0.3520753363 0.1382911566 C3 -0.0094750000 2 C6_0 C 0.6053759724 0.0981882041 0.2429896329 C3 -0.1201610000 2 H7_0 H 0.6838222118 0.1106380481 0.4445134408 H 0.1201610000 0 O0_0 O 0.6786678451 0.7006593030 0.3641374466 O1 -0.3770620000 2 O1_0 O 0.6196679552 0.6797538382 0.1490771971 O1 -0.3770620000 2 C5_0 C 0.5698580444 0.1834071076 0.1307262638 C3 -0.1201610000 2 H4_0 H 0.5586676345 0.4204161790 0.0531617115 H 0.1201610000 0 H6_0 H 0.5920180584 -0.0353197966 0.2390283779 H 0.1201610000 0 H5_0 H 0.5274329311 0.1192273757 0.0384234826 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1128 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.9240900411 _cell_length_b 3.9384317564 _cell_length_c 16.7704717120 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.7297196078 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7742515183 0.5847769320 -0.3911094237 S2 -0.0456008000 3 C8_0 C -0.7955443780 0.6928193731 -0.4807366324 C3 0.4517458000 2 C11_0 C -0.8618495209 0.4106841559 -0.3431215023 C3 0.0995224000 2 N0_0 N -0.7490671513 0.8359783862 -0.5531315542 N -0.5066723000 2 C9_0 C -0.8688197342 0.5970650306 -0.4725826157 C3 -0.4854364000 2 C1_0 C -0.8813174030 0.2616617621 -0.2573816228 C4 -0.1639421000 3 C10_0 C -0.9054318071 0.4360611707 -0.3943865060 C3 -0.1193350000 2 C2_0 C -0.6803562236 0.9814408794 -0.5716716715 C3 0.4659746000 2 H0_0 H -0.7680990487 0.8376098119 -0.6047547583 H 0.3325750000 0 C0_0 C -0.9018458603 0.6629677970 -0.5354598816 C2 0.5043514000 1 H1_0 H -0.9316865965 0.1066834758 -0.2458144201 H 0.0677642000 0 H2_0 H -0.8924982648 0.4573753153 -0.2082788340 H 0.0677642000 0 H3_0 H -0.8369059875 0.0986850474 -0.2496154250 H 0.0677642000 0 H8_0 H -0.9622822279 0.3419452736 -0.3783609944 H 0.1201610000 0 C3_0 C -0.6421295693 1.0985799035 -0.6553100446 C3 -0.3694294000 2 C7_0 C -0.6434936430 1.0310043314 -0.5109499770 C3 -0.1393062000 2 N2_0 N -0.9280352370 0.7239197757 -0.5884335192 N -0.4826460000 1 N1_0 N -0.6728320367 1.0695969759 -0.7230141979 N 0.6580224000 2 C4_0 C -0.5713616490 1.2492919753 -0.6745093663 C3 -0.0094750000 2 C6_0 C -0.5742635962 1.1819114770 -0.5313858534 C3 -0.1201610000 2 H7_0 H -0.6706629921 0.9565530267 -0.4461326440 H 0.1201610000 0 O0_0 O -0.7367242934 0.9371183769 -0.7089465267 O1 -0.3770620000 2 O1_0 O -0.6364145479 1.1744073016 -0.7944266563 O1 -0.3770620000 2 C5_0 C -0.5367584820 1.2894774432 -0.6138795292 C3 -0.1201610000 2 H4_0 H -0.5453142698 1.3343455619 -0.7387596511 H 0.1201610000 0 H6_0 H -0.5492945790 1.2194359121 -0.4816416392 H 0.1201610000 0 H5_0 H -0.4818245034 1.4060075732 -0.6300143898 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1129 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0613539416 _cell_length_b 22.9404518352 _cell_length_c 7.4139147380 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.4314948940 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7079555252 0.4246859714 -0.9160718510 S2 -0.0456008000 3 C8_0 C -0.4819935801 0.4006409010 -0.8452707068 C3 0.4517458000 2 C11_0 C -0.6310952292 0.4934053825 -0.8094479202 C3 0.0995224000 2 N0_0 N -0.4316874139 0.3472091915 -0.8870215438 N -0.5066723000 2 C9_0 C -0.3519936526 0.4454640912 -0.7441417153 C3 -0.4854364000 2 C1_0 C -0.7698532950 0.5376262201 -0.8166923504 C4 -0.1639421000 3 C10_0 C -0.4393119462 0.4977032765 -0.7251819833 C3 -0.1193350000 2 C2_0 C -0.5184365183 0.2938848891 -0.9206850484 C3 0.4659746000 2 H0_0 H -0.2961812507 0.3432598152 -0.8680474172 H 0.3325750000 0 C0_0 C -0.1564545105 0.4387348098 -0.6705003921 C2 0.5043514000 1 H1_0 H -0.8483837175 0.5220752183 -0.7388311843 H 0.0677642000 0 H2_0 H -0.8729023712 0.5489893437 -0.9751684464 H 0.0677642000 0 H3_0 H -0.6955528869 0.5777171851 -0.7406194215 H 0.0677642000 0 H8_0 H -0.3584655655 0.5363655110 -0.6477835864 H 0.1201610000 0 C3_0 C -0.4202449590 0.2423412144 -0.9258071216 C3 -0.3694294000 2 C7_0 C -0.7016065751 0.2859852826 -0.9446270856 C3 -0.1393062000 2 N2_0 N 0.0054979154 0.4332138554 -0.6132010495 N -0.4826460000 1 N1_0 N -0.2374385125 0.2438133508 -0.9126828493 N 0.6580224000 2 C4_0 C -0.5028112648 0.1869667513 -0.9478320153 C3 -0.0094750000 2 C6_0 C -0.7793655061 0.2311075684 -0.9646101971 C3 -0.1201610000 2 H7_0 H -0.7832871931 0.3233851402 -0.9422842358 H 0.1201610000 0 O0_0 O -0.1563179239 0.2924530322 -0.8962399148 O1 -0.3770620000 2 O1_0 O -0.1617399705 0.1971526150 -0.9209514958 O1 -0.3770620000 2 C5_0 C -0.6802755098 0.1808522892 -0.9660517057 C3 -0.1201610000 2 H4_0 H -0.4220590804 0.1496829052 -0.9532282548 H 0.1201610000 0 H6_0 H -0.9187538374 0.2269440482 -0.9766054014 H 0.1201610000 0 H5_0 H -0.7457265482 0.1381049875 -0.9863647830 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1130 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.3801722721 _cell_length_b 5.9533280016 _cell_length_c 15.1102983540 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.1496794587 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3611651304 0.5573250586 -0.5861572637 S2 -0.0456008000 3 C8_0 C -0.3073067483 0.5315629594 -0.6725484315 C3 0.4517458000 2 C11_0 C -0.4353894693 0.3221313501 -0.6243303536 C3 0.0995224000 2 N0_0 N -0.2389230126 0.6710155699 -0.6883820068 N -0.5066723000 2 C9_0 C -0.3464176624 0.3435625855 -0.7286969975 C3 -0.4854364000 2 C1_0 C -0.5059659060 0.2504077030 -0.5763184293 C4 -0.1639421000 3 C10_0 C -0.4183934001 0.2264770094 -0.6998027689 C3 -0.1193350000 2 C2_0 C -0.1879111934 0.8510451628 -0.6385479862 C3 0.4659746000 2 H0_0 H -0.2210324270 0.6444054832 -0.7487819666 H 0.3325750000 0 C0_0 C -0.3188957006 0.2830949105 -0.8066095237 C2 0.5043514000 1 H1_0 H -0.4691470031 0.2337943875 -0.5004702993 H 0.0677642000 0 H2_0 H -0.5373557818 0.0868269253 -0.6037805776 H 0.0677642000 0 H3_0 H -0.5673700709 0.3695428883 -0.5879812598 H 0.0677642000 0 H8_0 H -0.4557972514 0.0756853478 -0.7345075226 H 0.1201610000 0 C3_0 C -0.1266752503 0.9847125427 -0.6760831477 C3 -0.3694294000 2 C7_0 C -0.1929235753 0.9142067489 -0.5502321684 C3 -0.1393062000 2 N2_0 N -0.2974313856 0.2362559253 -0.8727831251 N -0.4826460000 1 N1_0 N -0.1128468976 0.9340818781 -0.7643500351 N 0.6580224000 2 C4_0 C -0.0782627083 1.1758112456 -0.6280998861 C3 -0.0094750000 2 C6_0 C -0.1449260962 1.1035612109 -0.5039698567 C3 -0.1201610000 2 H7_0 H -0.2333379218 0.8115541725 -0.5157645741 H 0.1201610000 0 O0_0 O -0.1547704254 0.7632308592 -0.8102599885 O1 -0.3770620000 2 O1_0 O -0.0601826979 1.0591094004 -0.7937003968 O1 -0.3770620000 2 C5_0 C -0.0885212503 1.2370688470 -0.5434555905 C3 -0.1201610000 2 H4_0 H -0.0329586576 1.2735389707 -0.6592161596 H 0.1201610000 0 H6_0 H -0.1516803404 1.1478628006 -0.4363715103 H 0.1201610000 0 H5_0 H -0.0522866469 1.3866255694 -0.5066944208 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1131 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 11.9309962034 _cell_length_b 12.3134167527 _cell_length_c 16.0748443110 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9317214326 0.7824849274 0.8789213663 S2 -0.0456008000 3 C8_0 C 1.0194238713 0.6797502929 0.8465073591 C3 0.4517458000 2 C11_0 C 1.0217564722 0.8840640485 0.8446945348 C3 0.0995224000 2 N0_0 N 1.0041749975 0.5703223492 0.8568033204 N -0.5066723000 2 C9_0 C 1.1150783752 0.7242229701 0.8083246700 C3 -0.4854364000 2 C1_0 C 0.9916830792 1.0004439960 0.8573898462 C4 -0.1639421000 3 C10_0 C 1.1151157192 0.8402982015 0.8081295282 C3 -0.1193350000 2 C2_0 C 0.9292322397 0.5119072047 0.9030415210 C3 0.4659746000 2 H0_0 H 1.0656162519 0.5201084968 0.8321749623 H 0.3325750000 0 C0_0 C 1.2009951182 0.6573831768 0.7770493868 C2 0.5043514000 1 H1_0 H 0.9075622527 1.0191442415 0.8335614762 H 0.0677642000 0 H2_0 H 1.0529633339 1.0520946239 0.8255396821 H 0.0677642000 0 H3_0 H 0.9921636099 1.0230900258 0.9236773271 H 0.0677642000 0 H8_0 H 1.1828282712 0.8891245231 0.7825828501 H 0.1201610000 0 C3_0 C 0.9441779582 0.3970423204 0.9137808067 C3 -0.3694294000 2 C7_0 C 0.8368284446 0.5592105217 0.9446022979 C3 -0.1393062000 2 N2_0 N 1.2688391220 0.5969263182 0.7518558369 N -0.4826460000 1 N1_0 N 1.0394058853 0.3398667712 0.8813601354 N 0.6580224000 2 C4_0 C 0.8685759141 0.3360021823 0.9619332962 C3 -0.0094750000 2 C6_0 C 0.7653908639 0.4980449070 0.9934940913 C3 -0.1201610000 2 H7_0 H 0.8212367941 0.6457301421 0.9383578129 H 0.1201610000 0 O0_0 O 1.1067303212 0.3887872545 0.8334127672 O1 -0.3770620000 2 O1_0 O 1.0554177643 0.2435957271 0.9025729564 O1 -0.3770620000 2 C5_0 C 0.7795972532 0.3851459420 1.0019637451 C3 -0.1201610000 2 H4_0 H 0.8844760913 0.2493399919 0.9676327811 H 0.1201610000 0 H6_0 H 0.6971236910 0.5388304424 1.0260710330 H 0.1201610000 0 H5_0 H 0.7221868403 0.3376992626 1.0401251784 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1132 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 24.7490799927 _cell_length_b 46.7402921912 _cell_length_c 4.0587513237 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1725399367 0.7460819760 -1.4373340509 S2 -0.0456008000 3 C8_0 C 0.1501928200 0.7771631159 -1.6242403670 C3 0.4517458000 2 C11_0 C 0.1081177697 0.7314807754 -1.4184797791 C3 0.0995224000 2 N0_0 N 0.1878489490 0.7972002147 -1.7222408710 N -0.5066723000 2 C9_0 C 0.0942566015 0.7763157919 -1.6668043424 C3 -0.4854364000 2 C1_0 C 0.0985300672 0.7024778472 -1.2777216044 C4 -0.1639421000 3 C10_0 C 0.0710860727 0.7502376516 -1.5460776539 C3 -0.1193350000 2 C2_0 C 0.1873040430 0.8262973782 -1.6734933953 C3 0.4659746000 2 H0_0 H 0.2231945018 0.7904539694 -1.8322891024 H 0.3325750000 0 C0_0 C 0.0639827808 0.7972870218 -1.8353823029 C2 0.5043514000 1 H1_0 H 0.1247517197 0.6862467634 -1.3900032392 H 0.0677642000 0 H2_0 H 0.0561791180 0.6963669155 -1.3149429810 H 0.0677642000 0 H3_0 H 0.1072880855 0.7020229902 -1.0125064640 H 0.0677642000 0 H8_0 H 0.0281545910 0.7454081484 -1.5624596224 H 0.1201610000 0 C3_0 C 0.2295949347 0.8439307663 -1.8030665749 C3 -0.3694294000 2 C7_0 C 0.1463815569 0.8400007481 -1.4903745472 C3 -0.1393062000 2 N2_0 N 0.0382022613 0.8141046231 -1.9804896057 N -0.4826460000 1 N1_0 N 0.2727892726 0.8325674239 -1.9976662940 N 0.6580224000 2 C4_0 C 0.2300137554 0.8736218729 -1.7462789803 C3 -0.0094750000 2 C6_0 C 0.1474901906 0.8692342559 -1.4368944459 C3 -0.1201610000 2 H7_0 H 0.1140842700 0.8272779402 -1.3827601340 H 0.1201610000 0 O0_0 O 0.2759995787 0.8056590213 -2.0412201721 O1 -0.3770620000 2 O1_0 O 0.3063626827 0.8491304653 -2.1230832862 O1 -0.3770620000 2 C5_0 C 0.1894564356 0.8862410202 -1.5640269737 C3 -0.1201610000 2 H4_0 H 0.2628453403 0.8861929893 -1.8500631617 H 0.1201610000 0 H6_0 H 0.1156938569 0.8788811238 -1.2879681794 H 0.1201610000 0 H5_0 H 0.1909089525 0.9091051607 -1.5160053447 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1133 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.2339401561 _cell_length_b 18.7310606177 _cell_length_c 7.6779344623 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.3766397435 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3811133878 0.3865673975 0.7692536382 S2 -0.0456008000 3 C8_0 C -0.5877424747 0.3602207978 0.9675688909 C3 0.4517458000 2 C11_0 C -0.2296542588 0.4622121616 0.8598484541 C3 0.0995224000 2 N0_0 N -0.7808674978 0.3015693670 0.9998511322 N -0.5066723000 2 C9_0 C -0.5348297316 0.4085744587 1.1005841303 C3 -0.4854364000 2 C1_0 C -0.0313710620 0.5138500952 0.7448417748 C4 -0.1639421000 3 C10_0 C -0.3299589800 0.4659848353 1.0367518168 C3 -0.1193350000 2 C2_0 C -0.8640955588 0.2480780004 0.8931994135 C3 0.4659746000 2 H0_0 H -0.8968996271 0.2959423346 1.1270401769 H 0.3325750000 0 C0_0 C -0.6856460694 0.4013904858 1.2744694250 C2 0.5043514000 1 H1_0 H 0.1286368182 0.5429205497 0.8209079476 H 0.0677642000 0 H2_0 H -0.1829641837 0.5533810745 0.6898358407 H 0.0677642000 0 H3_0 H 0.1125145497 0.4864680430 0.6355411794 H 0.0677642000 0 H8_0 H -0.2592996364 0.5083266645 1.1206842706 H 0.1201610000 0 C3_0 C -1.0863203278 0.1941301428 0.9637048365 C3 -0.3694294000 2 C7_0 C -0.7416783734 0.2420455599 0.7132864256 C3 -0.1393062000 2 N2_0 N -0.8217492611 0.3947298733 1.4166738156 N -0.4826460000 1 N1_0 N -1.2495809377 0.1968001936 1.1395192023 N 0.6580224000 2 C4_0 C -1.1624871697 0.1366983364 0.8589313892 C3 -0.0094750000 2 C6_0 C -0.8216840802 0.1853796111 0.6121069726 C3 -0.1201610000 2 H7_0 H -0.5792295484 0.2822014462 0.6507511895 H 0.1201610000 0 O0_0 O -1.1791524552 0.2447051805 1.2440588517 O1 -0.3770620000 2 O1_0 O -1.4633174211 0.1519168548 1.1861686159 O1 -0.3770620000 2 C5_0 C -1.0295607125 0.1314641204 0.6853555824 C3 -0.1201610000 2 H4_0 H -1.3321798575 0.0974204175 0.9190350293 H 0.1201610000 0 H6_0 H -0.7186265233 0.1830046305 0.4743135944 H 0.1201610000 0 H5_0 H -1.0910990691 0.0867779466 0.6055659267 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1134 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.6955420376 _cell_length_b 28.7501484384 _cell_length_c 8.7471236188 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.6576676189 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3640769588 0.9483533365 -0.3024736103 S2 -0.0456008000 3 C8_0 C -0.3810836364 1.0051810651 -0.3626982638 C3 0.4517458000 2 C11_0 C -0.5105601924 0.9512642142 -0.1696835227 C3 0.0995224000 2 N0_0 N -0.2958266217 1.0276026903 -0.4745908388 N -0.5066723000 2 C9_0 C -0.4977010541 1.0257178459 -0.2791894897 C3 -0.4854364000 2 C1_0 C -0.5544431106 0.9095783706 -0.0753419964 C4 -0.1639421000 3 C10_0 C -0.5694103718 0.9944534908 -0.1704769000 C3 -0.1193350000 2 C2_0 C -0.1886884866 1.0114394712 -0.5763907496 C3 0.4659746000 2 H0_0 H -0.3133318037 1.0627140253 -0.4893799548 H 0.3325750000 0 C0_0 C -0.5428132628 1.0715399661 -0.3018897597 C2 0.5043514000 1 H1_0 H -0.4700186828 0.8959374077 -0.0139478343 H 0.0677642000 0 H2_0 H -0.5890075997 0.8813130312 -0.1468521697 H 0.0677642000 0 H3_0 H -0.6411916450 0.9183790908 0.0109353561 H 0.0677642000 0 H8_0 H -0.6618537632 1.0044211394 -0.0956587461 H 0.1201610000 0 C3_0 C -0.1212775759 1.0412973447 -0.6931225461 C3 -0.3694294000 2 C7_0 C -0.1393397512 0.9652154269 -0.5750773102 C3 -0.1393062000 2 N2_0 N -0.5835702560 1.1093648269 -0.3185202434 N -0.4826460000 1 N1_0 N -0.1643191717 1.0883170537 -0.7150226538 N 0.6580224000 2 C4_0 C -0.0102571452 1.0251767781 -0.7965943038 C3 -0.0094750000 2 C6_0 C -0.0310684009 0.9498796667 -0.6789495420 C3 -0.1201610000 2 H7_0 H -0.1850278359 0.9403443802 -0.4908665149 H 0.1201610000 0 O0_0 O -0.2574226940 1.1061113316 -0.6198895967 O1 -0.3770620000 2 O1_0 O -0.1101575179 1.1104743463 -0.8286434209 O1 -0.3770620000 2 C5_0 C 0.0355547763 0.9798402681 -0.7902833444 C3 -0.1201610000 2 H4_0 H 0.0375226159 1.0497982340 -0.8807029250 H 0.1201610000 0 H6_0 H 0.0046826456 0.9141703425 -0.6712817599 H 0.1201610000 0 H5_0 H 0.1226910858 0.9672979314 -0.8685542346 H 0.1201610000 0 O1_1 O -0.1999960655 0.8431314990 -0.2610937863 O1 -0.3770620000 2 N1_1 N -0.1127435580 0.8257316715 -0.3599547706 N 0.6580224000 2 O0_1 O -0.0333135730 0.8509557002 -0.4501560415 O1 -0.3770620000 2 C3_1 C -0.1021564477 0.7759719911 -0.3732155988 C3 -0.3694294000 2 C2_1 C 0.0012437966 0.7532896447 -0.4777056771 C3 0.4659746000 2 C4_1 C -0.2003474908 0.7497925219 -0.2789073489 C3 -0.0094750000 2 N0_1 N 0.0975684692 0.7789348706 -0.5680293549 N -0.5066723000 2 C7_1 C -0.0029797257 0.7041561841 -0.4816018757 C3 -0.1393062000 2 C5_1 C -0.2013650828 0.7017915592 -0.2857735918 C3 -0.1201610000 2 H4_1 H -0.2754918087 0.7688720108 -0.2013415064 H 0.1201610000 0 C8_1 C 0.2100965174 0.7661239170 -0.6680283341 C3 0.4517458000 2 H0_1 H 0.0800051879 0.8143016121 -0.5529532489 H 0.3325750000 0 C6_1 C -0.1016449526 0.6792352931 -0.3888817548 C3 -0.1201610000 2 H7_1 H 0.0701991143 0.6847994607 -0.5605613018 H 0.1201610000 0 H5_1 H -0.2787631511 0.6814022841 -0.2150602298 H 0.1201610000 0 S0_1 S 0.2694390182 0.7104399031 -0.7093340744 S2 -0.0456008000 3 C9_1 C 0.2953455382 0.7985194082 -0.7533709049 C3 -0.4854364000 2 H6_1 H -0.1014812941 0.6414091444 -0.3977535655 H 0.1201610000 0 C11_1 C 0.4087565940 0.7297490714 -0.8358851739 C3 0.0995224000 2 C0_1 C 0.2652556966 0.8463501068 -0.7507916840 C2 0.5043514000 1 C10_1 C 0.4084891725 0.7772280480 -0.8462655310 C3 -0.1193350000 2 C1_1 C 0.5062118404 0.6955695412 -0.9178502736 C4 -0.1639421000 3 N2_1 N 0.2368191731 0.8859395873 -0.7491711693 N -0.4826460000 1 H8_1 H 0.4857989588 0.7969987367 -0.9189016918 H 0.1201610000 0 H1_1 H 0.5807482542 0.7141844543 -0.9993169310 H 0.0677642000 0 H2_1 H 0.5655498238 0.6759979149 -0.8390298941 H 0.0677642000 0 H3_1 H 0.4524655918 0.6699505597 -0.9829214023 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1135 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.3681968752 _cell_length_b 18.3316120936 _cell_length_c 7.5912991739 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.6879105211 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3764414262 0.0668449702 0.7786999197 S2 -0.0456008000 3 C8_0 C -0.5898612723 0.0401375148 0.9749994913 C3 0.4517458000 2 C11_0 C -0.2236742187 0.1420104714 0.8762915864 C3 0.0995224000 2 N0_0 N -0.7852569700 -0.0185312101 1.0024590004 N -0.5066723000 2 C9_0 C -0.5394269294 0.0882398307 1.1124937411 C3 -0.4854364000 2 C1_0 C -0.0172664678 0.1937798711 0.7656834256 C4 -0.1639421000 3 C10_0 C -0.3298161858 0.1455159259 1.0539174537 C3 -0.1193350000 2 C2_0 C -0.8666906595 -0.0720167252 0.8915092880 C3 0.4659746000 2 H0_0 H -0.9034505990 -0.0242377285 1.1293143200 H 0.3325750000 0 C0_0 C -0.6959128422 0.0810848016 1.2855407009 C2 0.5043514000 1 H1_0 H 0.1089447146 0.1662438008 0.6503955792 H 0.0677642000 0 H2_0 H 0.1511332374 0.2177988210 0.8442789532 H 0.0677642000 0 H3_0 H -0.1521431352 0.2386478239 0.7178978452 H 0.0677642000 0 H8_0 H -0.2601629446 0.1875929637 1.1418943097 H 0.1201610000 0 C3_0 C -1.0911605790 -0.1259488606 0.9574342097 C3 -0.3694294000 2 C7_0 C -0.7399016478 -0.0780754000 0.7112624132 C3 -0.1393062000 2 N2_0 N -0.8368472558 0.0746078201 1.4266505744 N -0.4826460000 1 N1_0 N -1.2540180711 -0.1236294906 1.1334667968 N 0.6580224000 2 C4_0 C -1.1684116879 -0.1830740445 0.8475335130 C3 -0.0094750000 2 C6_0 C -0.8204602993 -0.1344864327 0.6052082069 C3 -0.1201610000 2 H7_0 H -0.5741689118 -0.0380135504 0.6523014706 H 0.1201610000 0 O0_0 O -1.1841755364 -0.0759277519 1.2422280646 O1 -0.3770620000 2 O1_0 O -1.4661503561 -0.1685248300 1.1762599340 O1 -0.3770620000 2 C5_0 C -1.0331179852 -0.1881657576 0.6734716703 C3 -0.1201610000 2 H4_0 H -1.3401877450 -0.2223036625 0.9041057960 H 0.1201610000 0 H6_0 H -0.7142346203 -0.1368314902 0.4673220250 H 0.1201610000 0 H5_0 H -1.0955296754 -0.2325731818 0.5896578421 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1136 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0447259915 _cell_length_b 23.1208002617 _cell_length_c 7.3495253095 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.1719863540 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2003740725 0.9220620114 -0.4152429469 S2 -0.0456008000 3 C8_0 C 0.0268113053 0.8987297277 -0.3413042633 C3 0.4517458000 2 C11_0 C -0.1261776863 0.9906358447 -0.3105814841 C3 0.0995224000 2 N0_0 N 0.0799029928 0.8456645162 -0.3799042924 N -0.5066723000 2 C9_0 C 0.1550838236 0.9436601393 -0.2407076963 C3 -0.4854364000 2 C1_0 C -0.2663436273 1.0343470383 -0.3196820914 C4 -0.1639421000 3 C10_0 C 0.0655452204 0.9954331557 -0.2247411897 C3 -0.1193350000 2 C2_0 C -0.0048049333 0.7924658517 -0.4115439561 C3 0.4659746000 2 H0_0 H 0.2157404306 0.8421276602 -0.3605912354 H 0.3325750000 0 C0_0 C 0.3511396585 0.9373186433 -0.1640863043 C2 0.5043514000 1 H1_0 H -0.3441240051 1.0191520702 -0.2395716887 H 0.0677642000 0 H2_0 H -0.3699099042 1.0449974784 -0.4793208401 H 0.0677642000 0 H3_0 H -0.1927143276 1.0743809250 -0.2451806084 H 0.0677642000 0 H8_0 H 0.1448068955 1.0341304130 -0.1483434902 H 0.1201610000 0 C3_0 C 0.0957344481 0.7416040959 -0.4144914537 C3 -0.3694294000 2 C7_0 C -0.1880826510 0.7840810273 -0.4358721862 C3 -0.1393062000 2 N2_0 N 0.5135979742 0.9321124899 -0.1041056107 N -0.4826460000 1 N1_0 N 0.2789170569 0.7436070662 -0.4013584648 N 0.6580224000 2 C4_0 C 0.0155960523 0.6863582605 -0.4343252243 C3 -0.0094750000 2 C6_0 C -0.2636060099 0.7293340835 -0.4539111839 C3 -0.1201610000 2 H7_0 H -0.2716820018 0.8209388138 -0.4353359201 H 0.1201610000 0 O0_0 O 0.3563313144 0.6974715197 -0.4083097535 O1 -0.3770620000 2 O1_0 O 0.3584204081 0.7920918534 -0.3862975190 O1 -0.3770620000 2 C5_0 C -0.1620496365 0.6797676232 -0.4529741189 C3 -0.1201610000 2 H4_0 H 0.0985804968 0.6496366613 -0.4373847370 H 0.1201610000 0 H6_0 H -0.4031800483 0.7247287818 -0.4662691628 H 0.1201610000 0 H5_0 H -0.2258453127 0.6371559305 -0.4714047902 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1137 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 78.1856953052 _cell_length_b 15.9542381144 _cell_length_c 3.8360360433 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0436595498 -0.1528895863 -0.1643092138 S2 -0.0456008000 3 C8_0 C -0.0488320800 -0.2580927481 -0.1346069257 C3 0.4517458000 2 C11_0 C -0.0232020152 -0.1688360770 -0.0003716098 C3 0.0995224000 2 N0_0 N -0.0637342945 -0.2948464555 -0.2475314432 N -0.5066723000 2 C9_0 C -0.0349800891 -0.3037489414 -0.0010220361 C3 -0.4854364000 2 C1_0 C -0.0112795138 -0.0970347065 0.0526444819 C4 -0.1639421000 3 C10_0 C -0.0205600250 -0.2517449585 0.0734479940 C3 -0.1193350000 2 C2_0 C -0.0791319088 -0.2596189971 -0.3379446810 C3 0.4659746000 2 H0_0 H -0.0636110167 -0.3589531719 -0.2894955764 H 0.3325750000 0 C0_0 C -0.0352531006 -0.3911095651 0.0520319120 C2 0.5043514000 1 H1_0 H -0.0171215692 -0.0482439365 0.2162013217 H 0.0677642000 0 H2_0 H -0.0077705658 -0.0671500294 -0.1950464853 H 0.0677642000 0 H3_0 H 0.0004717405 -0.1192472150 0.1788832583 H 0.0677642000 0 H8_0 H -0.0087257186 -0.2755889811 0.1845616470 H 0.1201610000 0 C3_0 C -0.0921995508 -0.3093513378 -0.4993336714 C3 -0.3694294000 2 C7_0 C -0.0830558389 -0.1744225773 -0.2771658938 C3 -0.1393062000 2 N2_0 N -0.0352563579 -0.4637106845 0.0973872502 N -0.4826460000 1 N1_0 N -0.0898010822 -0.3962554490 -0.5839533213 N 0.6580224000 2 C4_0 C -0.1080979061 -0.2740469212 -0.5871007347 C3 -0.0094750000 2 C6_0 C -0.0988337166 -0.1410413611 -0.3635188246 C3 -0.1201610000 2 H7_0 H -0.0738123735 -0.1339005908 -0.1487533665 H 0.1201610000 0 O0_0 O -0.1010776903 -0.4329709698 -0.7570891676 O1 -0.3770620000 2 O1_0 O -0.0764229823 -0.4335941699 -0.4836873995 O1 -0.3770620000 2 C5_0 C -0.1115438195 -0.1909067649 -0.5177061762 C3 -0.1201610000 2 H4_0 H -0.1175017007 -0.3140308039 -0.7131120647 H 0.1201610000 0 H6_0 H -0.1011280235 -0.0748862587 -0.3090259268 H 0.1201610000 0 H5_0 H -0.1240075102 -0.1651816808 -0.5833760063 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1138 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.8693801782 _cell_length_b 7.0642662042 _cell_length_c 18.8686649083 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.6349123034 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9266567693 0.8008913163 0.5854885118 S2 -0.0456008000 3 C8_0 C -0.9521066869 0.8334700899 0.6813677774 C3 0.4517458000 2 C11_0 C -1.0189328212 0.7694354880 0.5883809589 C3 0.0995224000 2 N0_0 N -0.9051810158 0.8511107104 0.7230870614 N -0.5066723000 2 C9_0 C -1.0303697059 0.8182941713 0.7143682213 C3 -0.4854364000 2 C1_0 C -1.0361466946 0.7372853353 0.5176316877 C4 -0.1639421000 3 C10_0 C -1.0671512989 0.7822712054 0.6606607917 C3 -0.1193350000 2 C2_0 C -0.8322141263 0.9098929489 0.7051871573 C3 0.4659746000 2 H0_0 H -0.9274730869 0.8158772308 0.7795319227 H 0.3325750000 0 C0_0 C -1.0674124037 0.8324431975 0.7925274827 C2 0.5043514000 1 H1_0 H -0.9863453855 0.6953479515 0.4709084448 H 0.0677642000 0 H2_0 H -1.0583722842 0.8659791926 0.4997651716 H 0.0677642000 0 H3_0 H -1.0786802889 0.6258965440 0.5257639065 H 0.0677642000 0 H8_0 H -1.1278156295 0.7682467485 0.6761796076 H 0.1201610000 0 C3_0 C -0.7973532034 0.9162436160 0.7622297650 C3 -0.3694294000 2 C7_0 C -0.7883403634 0.9705878163 0.6325564299 C3 -0.1393062000 2 N2_0 N -1.0981277536 0.8414511808 0.8575491203 N -0.4826460000 1 N1_0 N -0.8362997433 0.8630735587 0.8382822588 N 0.6580224000 2 C4_0 C -0.7220094593 0.9729222404 0.7450279227 C3 -0.0094750000 2 C6_0 C -0.7144313008 1.0265154884 0.6169263915 C3 -0.1201610000 2 H7_0 H -0.8135739169 0.9757977600 0.5884896972 H 0.1201610000 0 O0_0 O -0.8064070011 0.8894256747 0.8873770851 O1 -0.3770620000 2 O1_0 O -0.9009368129 0.7880054581 0.8550712434 O1 -0.3770620000 2 C5_0 C -0.6803186466 1.0254536182 0.6728047710 C3 -0.1201610000 2 H4_0 H -0.6966414229 0.9709826603 0.7890284811 H 0.1201610000 0 H6_0 H -0.6816706490 1.0715268513 0.5602436341 H 0.1201610000 0 H5_0 H -0.6216998559 1.0657105868 0.6594522965 H 0.1201610000 0 H3_1 H -0.8081113195 1.0165028207 0.4430787595 H 0.0677642000 0 C1_1 C -0.7673511810 1.1333223934 0.4274082612 C4 -0.1639421000 3 C11_1 C -0.7036265104 1.0908215476 0.3576049627 C3 0.0995224000 2 H1_1 H -0.7973328175 1.2626524804 0.4215550641 H 0.0677642000 0 H2_1 H -0.7455128203 1.1573353042 0.4737634110 H 0.0677642000 0 S0_1 S -0.7205680017 1.0173396864 0.2768406020 S2 -0.0456008000 3 C10_1 C -0.6282721042 1.1056559343 0.3451277957 C3 -0.1193350000 2 C8_1 C -0.6259265858 1.0060619663 0.2249397004 C3 0.4517458000 2 C9_1 C -0.5833403212 1.0589994289 0.2700110270 C3 -0.4854364000 2 H8_1 H -0.6046376399 1.1513002227 0.3876500583 H 0.1201610000 0 N0_1 N -0.5949647325 0.9386371361 0.1530868457 N -0.5066723000 2 C0_1 C -0.5041831627 1.0640601204 0.2430317258 C2 0.5043514000 1 C2_1 C -0.6246203538 0.9171957828 0.0963613631 C3 0.4659746000 2 H0_1 H -0.5402604557 0.8892128522 0.1374724374 H 0.3325750000 0 N2_1 N -0.4384217334 1.0687748944 0.2199492340 N -0.4826460000 1 C3_1 C -0.5822178087 0.8255999795 0.0274284673 C3 -0.3694294000 2 C7_1 C -0.6967058217 0.9841889544 0.1015434204 C3 -0.1393062000 2 N1_1 N -0.5078269462 0.7541111718 0.0138575042 N 0.6580224000 2 C4_1 C -0.6120878784 0.8045744457 -0.0312077657 C3 -0.0094750000 2 C6_1 C -0.7251011824 0.9616377945 0.0431804970 C3 -0.1201610000 2 H7_1 H -0.7302257416 1.0593007288 0.1517892452 H 0.1201610000 0 O0_1 O -0.4738063443 0.6766407308 -0.0471964399 O1 -0.3770620000 2 O1_1 O -0.4775690427 0.7727003887 0.0643673074 O1 -0.3770620000 2 C5_1 C -0.6829557154 0.8710111873 -0.0238555543 C3 -0.1201610000 2 H4_1 H -0.5774741974 0.7361917965 -0.0826224339 H 0.1201610000 0 H6_1 H -0.7811264162 1.0163977380 0.0503328949 H 0.1201610000 0 H5_1 H -0.7052423211 0.8549133314 -0.0697992075 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1139 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.6845456736 _cell_length_b 7.2171202724 _cell_length_c 23.2709009181 _cell_angle_alpha 101.0954927954 _cell_angle_beta 95.2382854889 _cell_angle_gamma 117.6598739060 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7629035160 0.0965974560 0.8304086103 S2 -0.0456008000 3 C8_0 C 0.8975876177 0.2644591427 0.7911862334 C3 0.4517458000 2 C11_0 C 0.9123011181 0.2484557930 0.8982468061 C3 0.0995224000 2 N0_0 N 0.8651782371 0.2434851631 0.7309743078 N -0.5066723000 2 C9_0 C 1.0551245642 0.4327701852 0.8301393147 C3 -0.4854364000 2 C1_0 C 0.8705848111 0.1775516804 0.9536419498 C4 -0.1639421000 3 C10_0 C 1.0603065801 0.4214030664 0.8908347944 C3 -0.1193350000 2 C2_0 C 0.7194588615 0.1054566017 0.6861715712 C3 0.4659746000 2 H0_0 H 0.9657213747 0.3549391333 0.7147958937 H 0.3325750000 0 C0_0 C 1.1919239084 0.5893609183 0.8095726157 C2 0.5043514000 1 H1_0 H 0.7327371476 0.1298914983 0.9574541469 H 0.0677642000 0 H2_0 H 0.9587614386 0.3095324505 0.9933680607 H 0.0677642000 0 H3_0 H 0.8894849971 0.0380805982 0.9551106220 H 0.0677642000 0 H8_0 H 1.1713674286 0.5391610176 0.9272877840 H 0.1201610000 0 C3_0 C 0.7237726462 0.1227569064 0.6258081632 C3 -0.3694294000 2 C7_0 C 0.5599776731 -0.0576054295 0.6957288346 C3 -0.1393062000 2 N2_0 N 1.3043775701 0.7145594151 0.7907573302 N -0.4826460000 1 N1_0 N 0.8757354783 0.2809281483 0.6094927502 N 0.6580224000 2 C4_0 C 0.5752361793 -0.0185525347 0.5791795967 C3 -0.0094750000 2 C6_0 C 0.4153319600 -0.1938221441 0.6491558530 C3 -0.1201610000 2 H7_0 H 0.5458044123 -0.0787759099 0.7403363910 H 0.1201610000 0 O0_0 O 0.8702525189 0.2888303401 0.5561757030 O1 -0.3770620000 2 O1_0 O 1.0146570284 0.4100315028 0.6494128350 O1 -0.3770620000 2 C5_0 C 0.4215869938 -0.1759534970 0.5901832803 C3 -0.1201610000 2 H4_0 H 0.5872058556 0.0018918851 0.5344750464 H 0.1201610000 0 H6_0 H 0.2943311197 -0.3153368131 0.6587381304 H 0.1201610000 0 H5_0 H 0.3062948155 -0.2819820854 0.5538751709 H 0.1201610000 0 H6_1 H 0.8141955576 -0.3082476083 0.8462930811 H 0.1201610000 0 C6_1 C 0.6931232037 -0.4320437605 0.8552270944 C3 -0.1201610000 2 C5_1 C 0.6845732803 -0.4512968174 0.9139990955 C3 -0.1201610000 2 C7_1 C 0.5506101684 -0.5697764057 0.8081105261 C3 -0.1393062000 2 C4_1 C 0.5321235205 -0.6125295857 0.9244524155 C3 -0.0094750000 2 H5_1 H 0.7967366494 -0.3407068459 0.9508800726 H 0.1201610000 0 C2_1 C 0.3911230441 -0.7347855106 0.8170943657 C3 0.4659746000 2 H7_1 H 0.5660350297 -0.5480439557 0.7636081743 H 0.1201610000 0 C3_1 C 0.3853433406 -0.7542872726 0.8772362474 C3 -0.3694294000 2 H4_1 H 0.5200754856 -0.6351851549 0.9690255887 H 0.1201610000 0 N0_1 N 0.2463967588 -0.8726638223 0.7719120537 N -0.5066723000 2 N1_1 N 0.2325094954 -0.9141084779 0.8928218299 N 0.6580224000 2 C8_1 C 0.2151524435 -0.8915704403 0.7118076084 C3 0.4517458000 2 H0_1 H 0.1458467566 -0.9860645373 0.7876493684 H 0.3325750000 0 O0_1 O 0.0947331412 -1.0433669177 0.8523581164 O1 -0.3770620000 2 O1_1 O 0.2362810097 -0.9227274127 0.9459511586 O1 -0.3770620000 2 S0_1 S 0.3493305777 -0.7201985129 0.6732741559 S2 -0.0456008000 3 C9_1 C 0.0595175884 -1.0615296672 0.6722797307 C3 -0.4854364000 2 C11_1 C 0.2029841730 -0.8732609490 0.6050207039 C3 0.0995224000 2 C0_1 C -0.0776280868 -1.2194372886 0.6924354481 C2 0.5043514000 1 C10_1 C 0.0560188923 -1.0493561041 0.6116943860 C3 -0.1193350000 2 C1_1 C 0.2453176574 -0.8011734398 0.5497212094 C4 -0.1639421000 3 N2_1 N -0.1905397355 -1.3447874920 0.7110782958 N -0.4826460000 1 H8_1 H -0.0518906903 -1.1697996345 0.5746959201 H 0.1201610000 0 H1_1 H 0.3892193459 -0.7150269400 0.5517513513 H 0.0677642000 0 H2_1 H 0.1838313532 -0.9429939896 0.5106584336 H 0.0677642000 0 H3_1 H 0.1944734252 -0.6909731399 0.5430620099 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1140 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3802814677 _cell_length_b 16.2427997251 _cell_length_c 10.8549231057 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.5706716856 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2848604039 0.1458862091 0.5132246206 S2 -0.0456008000 3 C8_0 C -1.2673578247 0.0511861640 0.5763426245 C3 0.4517458000 2 C11_0 C -1.3445769437 0.1963338194 0.6769328425 C3 0.0995224000 2 N0_0 N -1.2213206996 -0.0228418747 0.5020131688 N -0.5066723000 2 C9_0 C -1.3041323984 0.0595468014 0.7199904071 C3 -0.4854364000 2 C1_0 C -1.3814786779 0.2868352909 0.6931628367 C4 -0.1639421000 3 C10_0 C -1.3485806403 0.1423004629 0.7752813599 C3 -0.1193350000 2 C2_0 C -1.2046042641 -0.0468874696 0.3734642857 C3 0.4659746000 2 H0_0 H -1.2003843247 -0.0724414534 0.5514166627 H 0.3325750000 0 C0_0 C -1.3014610242 -0.0090022792 0.7982631275 C2 0.5043514000 1 H1_0 H -1.2452761816 0.3211556678 0.6087496547 H 0.0677642000 0 H2_0 H -1.4314709385 0.3060788231 0.8078489985 H 0.0677642000 0 H3_0 H -1.4970512369 0.3046686480 0.6798321211 H 0.0677642000 0 H8_0 H -1.3870054764 0.1596108869 0.8866780458 H 0.1201610000 0 C3_0 C -1.1513212687 -0.1300738782 0.3194700627 C3 -0.3694294000 2 C7_0 C -1.2381200773 0.0066469272 0.2885093896 C3 -0.1393062000 2 N2_0 N -1.2980056896 -0.0681789602 0.8584693061 N -0.4826460000 1 N1_0 N -1.1120101543 -0.1910500202 0.3942360709 N 0.6580224000 2 C4_0 C -1.1370417870 -0.1562704734 0.1898220644 C3 -0.0094750000 2 C6_0 C -1.2246459545 -0.0206517885 0.1617289442 C3 -0.1201610000 2 H7_0 H -1.2770021154 0.0705374593 0.3234422412 H 0.1201610000 0 O0_0 O -1.1426731672 -0.1731905036 0.5207369924 O1 -0.3770620000 2 O1_0 O -1.0488791962 -0.2598278993 0.3341976017 O1 -0.3770620000 2 C5_0 C -1.1741035516 -0.1023995409 0.1110163802 C3 -0.1201610000 2 H4_0 H -1.1003469410 -0.2204041647 0.1549796134 H 0.1201610000 0 H6_0 H -1.2542712671 0.0223568642 0.1004547615 H 0.1201610000 0 H5_0 H -1.1657734467 -0.1233780550 0.0120775356 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1141 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 19.8237100440 _cell_length_b 9.0418064748 _cell_length_c 13.2758071861 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4572751440 0.4524562891 0.6305713648 S2 -0.0456008000 3 C8_0 C 0.4418815715 0.6373853475 0.6063117636 C3 0.4517458000 2 C11_0 C 0.3728946561 0.4042706116 0.6162207275 C3 0.0995224000 2 N0_0 N 0.4866413816 0.7527964270 0.6120015649 N -0.5066723000 2 C9_0 C 0.3731132238 0.6585324105 0.5859173844 C3 -0.4854364000 2 C1_0 C 0.3508545621 0.2476261981 0.6259616446 C4 -0.1639421000 3 C10_0 C 0.3347202989 0.5254422973 0.5925433940 C3 -0.1193350000 2 C2_0 C 0.5545981605 0.7581209194 0.6292732762 C3 0.4659746000 2 H0_0 H 0.4666697987 0.8585747091 0.6062613631 H 0.3325750000 0 C0_0 C 0.3449587087 0.7977764730 0.5644603230 C2 0.5043514000 1 H1_0 H 0.2957168902 0.2428378876 0.6208210386 H 0.0677642000 0 H2_0 H 0.3669174651 0.1987413604 0.6977996193 H 0.0677642000 0 H3_0 H 0.3714622303 0.1774114218 0.5659888311 H 0.0677642000 0 H8_0 H 0.2806394596 0.5192719342 0.5784643910 H 0.1201610000 0 C3_0 C 0.5877505269 0.8981109444 0.6428999393 C3 -0.3694294000 2 C7_0 C 0.5955580760 0.6303739497 0.6342704158 C3 -0.1393062000 2 N2_0 N 0.3210097206 0.9133751952 0.5469501735 N -0.4826460000 1 N1_0 N 0.5526501575 1.0366997368 0.6371421760 N 0.6580224000 2 C4_0 C 0.6575140777 0.9047499824 0.6614829601 C3 -0.0094750000 2 C6_0 C 0.6642048616 0.6400955967 0.6517513728 C3 -0.1201610000 2 H7_0 H 0.5734659949 0.5218797696 0.6215514536 H 0.1201610000 0 O0_0 O 0.5841414938 1.1544420262 0.6495299620 O1 -0.3770620000 2 O1_0 O 0.4897093945 1.0370671746 0.6188475030 O1 -0.3770620000 2 C5_0 C 0.6958596633 0.7774626123 0.6661355835 C3 -0.1201610000 2 H4_0 H 0.6798304501 1.0136361696 0.6705655758 H 0.1201610000 0 H6_0 H 0.6937569074 0.5385365576 0.6530941328 H 0.1201610000 0 H5_0 H 0.7499656501 0.7836457881 0.6798695836 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1142 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.7620671798 _cell_length_b 20.2687212992 _cell_length_c 8.3138877072 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.2371048686 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4920939735 0.1408905529 0.1268367888 S2 -0.0456008000 3 C8_0 C -0.5560318660 0.1570387923 0.3484216545 C3 0.4517458000 2 C11_0 C -0.4572902032 0.2238445837 0.0690918113 C3 0.0995224000 2 N0_0 N -0.5928717350 0.1119900985 0.4815835274 N -0.5066723000 2 C9_0 C -0.5580632185 0.2253904875 0.3763750467 C3 -0.4854364000 2 C1_0 C -0.3928645777 0.2445686398 -0.1191620080 C4 -0.1639421000 3 C10_0 C -0.4984479206 0.2623001329 0.2158026188 C3 -0.1193350000 2 C2_0 C -0.6093270384 0.0446297386 0.4856609635 C3 0.4659746000 2 H0_0 H -0.6049976253 0.1301655921 0.6024974871 H 0.3325750000 0 C0_0 C -0.6200805403 0.2534531804 0.5462272592 C2 0.5043514000 1 H1_0 H -0.3055082231 0.2064675619 -0.2105697890 H 0.0677642000 0 H2_0 H -0.3066582095 0.2895368599 -0.1417044043 H 0.0677642000 0 H3_0 H -0.5132832953 0.2550769394 -0.1523764477 H 0.0677642000 0 H8_0 H -0.4842267417 0.3157366712 0.2104194372 H 0.1201610000 0 C3_0 C -0.6300493535 0.0086822960 0.6416563349 C3 -0.3694294000 2 C7_0 C -0.6086298484 0.0072815689 0.3417935360 C3 -0.1393062000 2 N2_0 N -0.6764310525 0.2768556212 0.6879981156 N -0.4826460000 1 N1_0 N -0.6255983949 0.0400493035 0.7941294313 N 0.6580224000 2 C4_0 C -0.6547858578 -0.0601089637 0.6507717346 C3 -0.0094750000 2 C6_0 C -0.6287394513 -0.0606300011 0.3524218782 C3 -0.1201610000 2 H7_0 H -0.5976266999 0.0317820845 0.2214241305 H 0.1201610000 0 O0_0 O -0.6113720613 0.1024133989 0.7963587670 O1 -0.3770620000 2 O1_0 O -0.6342555834 0.0058120668 0.9219281885 O1 -0.3770620000 2 C5_0 C -0.6537315099 -0.0948575189 0.5076019307 C3 -0.1201610000 2 H4_0 H -0.6780817207 -0.0844472372 0.7748458573 H 0.1201610000 0 H6_0 H -0.6279728364 -0.0874218763 0.2384150571 H 0.1201610000 0 H5_0 H -0.6719365467 -0.1481592783 0.5149267979 H 0.1201610000 0 N1_1 N -0.0235894652 0.1173291228 -0.0565930520 N 0.6580224000 2 O0_1 O -0.0349498795 0.0548996608 -0.0589619263 O1 -0.3770620000 2 O1_1 O -0.0135922879 0.1512390611 -0.1851831759 O1 -0.3770620000 2 C3_1 C -0.0241907260 0.1490914256 0.0977759293 C3 -0.3694294000 2 C2_1 C -0.0393017016 0.1130112866 0.2520293604 C3 0.4659746000 2 C4_1 C -0.0120543308 0.2182577625 0.0924570459 C3 -0.0094750000 2 N0_1 N -0.0521453042 0.0455291725 0.2561169666 N -0.5066723000 2 C7_1 C -0.0389776292 0.1505340556 0.3950995890 C3 -0.1393062000 2 C5_1 C -0.0170783720 0.2532720559 0.2368604729 C3 -0.1201610000 2 H4_1 H 0.0017964658 0.2435613082 -0.0276807927 H 0.1201610000 0 C8_1 C -0.0876100616 0.0011238457 0.3906864643 C3 0.4517458000 2 H0_1 H -0.0394941344 0.0269179520 0.1356931547 H 0.3325750000 0 C6_1 C -0.0293822743 0.2187631586 0.3876766082 C3 -0.1201610000 2 H7_1 H -0.0412251404 0.1261106773 0.5124623749 H 0.1201610000 0 H5_1 H -0.0109096773 0.3068888144 0.2309659777 H 0.1201610000 0 S0_1 S -0.1577753043 0.0195187133 0.6121568983 S2 -0.0456008000 3 C9_1 C -0.0778990563 -0.0675418951 0.3661739002 C3 -0.4854364000 2 H6_1 H -0.0297984253 0.2452754186 0.5020320404 H 0.1201610000 0 C11_1 C -0.1819102830 -0.0630023892 0.6742284147 C3 0.0995224000 2 C0_1 C -0.0037181770 -0.0977150969 0.1980282970 C2 0.5043514000 1 C10_1 C -0.1349424577 -0.1028558379 0.5292199759 C3 -0.1193350000 2 C1_1 C -0.2412565304 -0.0810773542 0.8637910580 C4 -0.1639421000 3 N2_1 N 0.0660541279 -0.1225355683 0.0580082862 N -0.4826460000 1 H8_1 H -0.1392737772 -0.1564170560 0.5362035514 H 0.1201610000 0 H1_1 H -0.2837315050 -0.1331450212 0.8845129708 H 0.0677642000 0 H2_1 H -0.3616188126 -0.0509980676 0.9512943282 H 0.0677642000 0 H3_1 H -0.1251241541 -0.0744091091 0.9051128538 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1143 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 14.6315610138 _cell_length_b 8.2614888978 _cell_length_c 10.2525803687 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.8220941873 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3035250892 0.6555998726 -0.9564260299 S2 -0.0456008000 3 C8_0 C -0.2882703506 0.8540321606 -0.9134331367 C3 0.4517458000 2 C11_0 C -0.3792963741 0.7062701024 -1.0594476973 C3 0.0995224000 2 N0_0 N -0.2321068322 0.9098720886 -0.8318197757 N -0.5066723000 2 C9_0 C -0.3419714258 0.9565045690 -0.9773994164 C3 -0.4854364000 2 C1_0 C -0.4168396979 0.5779557842 -1.1359555039 C4 -0.1639421000 3 C10_0 C -0.3929303164 0.8702301175 -1.0598162551 C3 -0.1193350000 2 C2_0 C -0.1796049044 0.8305013276 -0.7558591785 C3 0.4659746000 2 H0_0 H -0.2266506096 1.0344244176 -0.8225889443 H 0.3325750000 0 C0_0 C -0.3442427891 1.1256970266 -0.9615989115 C2 0.5043514000 1 H1_0 H -0.3822287286 0.5840720311 -1.2420857448 H 0.0677642000 0 H2_0 H -0.4920332694 0.5961027678 -1.1290281965 H 0.0677642000 0 H3_0 H -0.4058265842 0.4567332730 -1.0986975816 H 0.0677642000 0 H8_0 H -0.4375313167 0.9298444979 -1.1177153380 H 0.1201610000 0 C3_0 C -0.1286127066 0.9212889177 -0.6752708334 C3 -0.3694294000 2 C7_0 C -0.1731775435 0.6601765673 -0.7496853592 C3 -0.1393062000 2 N2_0 N -0.3457797337 1.2667196386 -0.9491047094 N -0.4826460000 1 N1_0 N -0.1235388943 1.0947426924 -0.6779368625 N 0.6580224000 2 C4_0 C -0.0804557594 0.8418365391 -0.5888557464 C3 -0.0094750000 2 C6_0 C -0.1235498844 0.5843472085 -0.6660988181 C3 -0.1201610000 2 H7_0 H -0.2079782588 0.5845709253 -0.8110707208 H 0.1201610000 0 O0_0 O -0.0748547282 1.1654847154 -0.6090592466 O1 -0.3770620000 2 O1_0 O -0.1680659314 1.1736186583 -0.7507417630 O1 -0.3770620000 2 C5_0 C -0.0783557908 0.6751105332 -0.5826148880 C3 -0.1201610000 2 H4_0 H -0.0446393198 0.9145510038 -0.5270215538 H 0.1201610000 0 H6_0 H -0.1204006416 0.4524738189 -0.6657939975 H 0.1201610000 0 H5_0 H -0.0411915575 0.6165966597 -0.5140777602 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1144 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.7421542471 _cell_length_b 11.8708250536 _cell_length_c 16.0363029735 _cell_angle_alpha 81.4588148805 _cell_angle_beta 106.2220464510 _cell_angle_gamma 93.7865246966 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4209461600 0.0632906697 0.1704001097 S2 -0.0456008000 3 C8_0 C 0.3157537560 0.0254953273 0.0672081561 C3 0.4517458000 2 C11_0 C 0.4276449839 0.2075394095 0.1307366079 C3 0.0995224000 2 N0_0 N 0.2649724068 -0.0817170092 0.0446279733 N -0.5066723000 2 C9_0 C 0.2863280914 0.1230154591 0.0039871359 C3 -0.4854364000 2 C1_0 C 0.5151685293 0.2922841019 0.1920391114 C4 -0.1639421000 3 C10_0 C 0.3508334712 0.2256828354 0.0414200495 C3 -0.1193350000 2 C2_0 C 0.2782435270 -0.1873675888 0.0931776299 C3 0.4659746000 2 H0_0 H 0.2043160205 -0.0873892105 -0.0217677182 H 0.3325750000 0 C0_0 C 0.2029544969 0.1137937363 -0.0854793533 C2 0.5043514000 1 H1_0 H 0.4396717822 0.2871355522 0.2450088891 H 0.0677642000 0 H2_0 H 0.4969190562 0.3785486228 0.1556197448 H 0.0677642000 0 H3_0 H 0.6810569420 0.2796390328 0.2228324718 H 0.0677642000 0 H8_0 H 0.3403507195 0.3097364525 0.0028070002 H 0.1201610000 0 C3_0 C 0.2096942048 -0.2866805278 0.0503704335 C3 -0.3694294000 2 C7_0 C 0.3567067399 -0.2052002437 0.1854846228 C3 -0.1393062000 2 N2_0 N 0.1325470770 0.0985990831 -0.1585592646 N -0.4826460000 1 N1_0 N 0.1346247363 -0.2812192459 -0.0432148106 N 0.6580224000 2 C4_0 C 0.2142598892 -0.3954896440 0.0995899972 C3 -0.0094750000 2 C6_0 C 0.3602949691 -0.3130888844 0.2322942527 C3 -0.1201610000 2 H7_0 H 0.4151772239 -0.1337703249 0.2214996892 H 0.1201610000 0 O0_0 O 0.1188996355 -0.1848688907 -0.0905399375 O1 -0.3770620000 2 O1_0 O 0.0873754357 -0.3710376239 -0.0766598693 O1 -0.3770620000 2 C5_0 C 0.2870230429 -0.4092133670 0.1898791150 C3 -0.1201610000 2 H4_0 H 0.1563811497 -0.4679526213 0.0646567963 H 0.1201610000 0 H6_0 H 0.4205111595 -0.3229370303 0.3034955047 H 0.1201610000 0 H5_0 H 0.2888126339 -0.4931845823 0.2280555620 H 0.1201610000 0 O1_1 O 0.6252536784 0.0872399294 0.3783775801 O1 -0.3770620000 2 N1_1 N 0.6511893112 -0.0153497600 0.4139146826 N 0.6580224000 2 O0_1 O 0.5957617785 -0.0962540439 0.3705134886 O1 -0.3770620000 2 C3_1 C 0.7468687475 -0.0392182159 0.5065487485 C3 -0.3694294000 2 C2_1 C 0.8178034372 0.0486633574 0.5612537714 C3 0.4659746000 2 C4_1 C 0.7677143041 -0.1548770846 0.5421377063 C3 -0.0094750000 2 N0_1 N 0.7959043364 0.1614613551 0.5261766121 N -0.5066723000 2 C7_1 C 0.9063891987 0.0128488826 0.6513030497 C3 -0.1393062000 2 C5_1 C 0.8568189596 -0.1864779732 0.6304562934 C3 -0.1201610000 2 H4_1 H 0.7098496468 -0.2176505858 0.4975778774 H 0.1201610000 0 C8_1 C 0.8584034898 0.2585211883 0.5645917343 C3 0.4517458000 2 H0_1 H 0.7182430122 0.1708429030 0.4601359396 H 0.3325750000 0 C6_1 C 0.9259311989 -0.1015112031 0.6849772869 C3 -0.1201610000 2 H7_1 H 0.9581731288 0.0744896109 0.6972459106 H 0.1201610000 0 H5_1 H 0.8671198202 -0.2762765573 0.6574175490 H 0.1201610000 0 S0_1 S 1.0510685501 0.2686291348 0.6604443786 S2 -0.0456008000 3 C9_1 C 0.7795058097 0.3667991141 0.5277622312 C3 -0.4854364000 2 H6_1 H 0.9937559242 -0.1246306170 0.7552166298 H 0.1201610000 0 C11_1 C 1.0229949164 0.4142318313 0.6538403932 C3 0.0995224000 2 C0_1 C 0.6218263524 0.3864969857 0.4487624601 C2 0.5043514000 1 C10_1 C 0.8747895580 0.4539838468 0.5795586067 C3 -0.1193350000 2 C1_1 C 1.1474742467 0.4773085502 0.7256912425 C4 -0.1639421000 3 N2_1 N 0.4905166082 0.4030713453 0.3830128361 N -0.4826460000 1 H8_1 H 0.8281662239 0.5421648432 0.5628007955 H 0.1201610000 0 H1_1 H 1.0838868371 0.5620225256 0.7184604351 H 0.0677642000 0 H2_1 H 1.3095896847 0.4890102543 0.7244165689 H 0.0677642000 0 H3_1 H 1.1441264613 0.4329865668 0.7905473396 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1145 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 22.7330674430 _cell_length_b 7.0652400980 _cell_length_c 7.4952577254 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8560912291 0.6126412341 0.4761523712 S2 -0.0456008000 3 C8_0 C 0.8459001303 0.8318519244 0.5714165830 C3 0.4517458000 2 C11_0 C 0.9318526230 0.6397491973 0.4647383876 C3 0.0995224000 2 N0_0 N 0.7930499320 0.9131574315 0.6144323685 N -0.5066723000 2 C9_0 C 0.9003924354 0.9215228732 0.5983553622 C3 -0.4854364000 2 C1_0 C 0.9688120637 0.4878518650 0.3839961236 C4 -0.1639421000 3 C10_0 C 0.9486623996 0.8102948450 0.5350571999 C3 -0.1193350000 2 C2_0 C 0.7363140400 0.8527180038 0.5882771715 C3 0.4659746000 2 H0_0 H 0.7941070310 1.0465932570 0.6721022787 H 0.3325750000 0 C0_0 C 0.9054853479 1.0962430714 0.6870373399 C2 0.5043514000 1 H1_0 H 0.9509239136 0.4404161014 0.2553960684 H 0.0677642000 0 H2_0 H 0.9705989482 0.3628410884 0.4713656567 H 0.0677642000 0 H3_0 H 1.0135289230 0.5413643092 0.3619531831 H 0.0677642000 0 H8_0 H 0.9942613253 0.8569015666 0.5402167680 H 0.1201610000 0 C3_0 C 0.6880080449 0.9734301135 0.6354738904 C3 -0.3694294000 2 C7_0 C 0.7217513456 0.6747055410 0.5138178949 C3 -0.1393062000 2 N2_0 N 0.9086912419 1.2388490313 0.7665121667 N -0.4826460000 1 N1_0 N 0.6956657493 1.1529906532 0.7218237658 N 0.6580224000 2 C4_0 C 0.6296819818 0.9183221934 0.6012121501 C3 -0.0094750000 2 C6_0 C 0.6639670828 0.6229368405 0.4817434059 C3 -0.1201610000 2 H7_0 H 0.7559949637 0.5737364164 0.4797090078 H 0.1201610000 0 O0_0 O 0.7472104984 1.2130305092 0.7547467478 O1 -0.3770620000 2 O1_0 O 0.6513344641 1.2456615111 0.7648068542 O1 -0.3770620000 2 C5_0 C 0.6174220751 0.7458250797 0.5234470396 C3 -0.1201610000 2 H4_0 H 0.5950788880 1.0163513648 0.6393328695 H 0.1201610000 0 H6_0 H 0.6546638862 0.4850608094 0.4228256735 H 0.1201610000 0 H5_0 H 0.5721832534 0.7048553323 0.4962992945 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1146 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9176152967 _cell_length_b 14.3942508420 _cell_length_c 21.4379534255 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.6232736592 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5463254808 0.0730421346 -0.7066480907 S2 -0.0456008000 3 C8_0 C -0.6900628015 0.1795503820 -0.7304551861 C3 0.4517458000 2 C11_0 C -0.6482345577 0.0979937570 -0.6278528039 C3 0.0995224000 2 N0_0 N -0.6926631458 0.2115192245 -0.7908097692 N -0.5066723000 2 C9_0 C -0.8189982124 0.2319882294 -0.6782155382 C3 -0.4854364000 2 C1_0 C -0.5721475855 0.0293470677 -0.5791275665 C4 -0.1639421000 3 C10_0 C -0.7938184286 0.1842672941 -0.6204392363 C3 -0.1193350000 2 C2_0 C -0.5742219616 0.1738576990 -0.8472990355 C3 0.4659746000 2 H0_0 H -0.8050909191 0.2758550325 -0.7965102498 H 0.3325750000 0 C0_0 C -0.9557487304 0.3219830719 -0.6832235239 C2 0.5043514000 1 H1_0 H -0.7132698545 -0.0359710468 -0.5833885573 H 0.0677642000 0 H2_0 H -0.6465530804 0.0588249631 -0.5327295414 H 0.0677642000 0 H3_0 H -0.2978831819 0.0122949204 -0.5821659895 H 0.0677642000 0 H8_0 H -0.8842458046 0.2127976354 -0.5748601592 H 0.1201610000 0 C3_0 C -0.6291786445 0.2211485204 -0.9045117839 C3 -0.3694294000 2 C7_0 C -0.3982232355 0.0880942958 -0.8532751510 C3 -0.1393062000 2 N2_0 N -1.0688653764 0.3968050429 -0.6877865426 N -0.4826460000 1 N1_0 N -0.8227653617 0.3051592827 -0.9057371825 N 0.6580224000 2 C4_0 C -0.5037630600 0.1842411044 -0.9629387199 C3 -0.0094750000 2 C6_0 C -0.2822201289 0.0525253003 -0.9112524986 C3 -0.1201610000 2 H7_0 H -0.3497443831 0.0477605157 -0.8121862084 H 0.1201610000 0 O0_0 O -0.9244954063 0.3453061555 -0.8546869120 O1 -0.3770620000 2 O1_0 O -0.8940392636 0.3371905608 -0.9571454051 O1 -0.3770620000 2 C5_0 C -0.3307442996 0.1007459170 -0.9667902060 C3 -0.1201610000 2 H4_0 H -0.5471387299 0.2239046235 -1.0045982585 H 0.1201610000 0 H6_0 H -0.1480916358 -0.0138512470 -0.9124595527 H 0.1201610000 0 H5_0 H -0.2358699415 0.0728108229 -1.0123091578 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1147 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.2058809639 _cell_length_b 8.6125123070 _cell_length_c 22.5481008965 _cell_angle_alpha 97.8642733632 _cell_angle_beta 93.4322423122 _cell_angle_gamma 62.6686910167 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7613908447 0.0729608637 0.8308785646 S2 -0.0456008000 3 C8_0 C 0.9669491012 -0.1005731873 0.7916297740 C3 0.4517458000 2 C11_0 C 0.8467907459 -0.0105348241 0.8986979584 C3 0.0995224000 2 N0_0 N 1.0047354772 -0.1269788500 0.7314392206 N -0.5066723000 2 C9_0 C 1.0968478556 -0.2205163411 0.8305494462 C3 -0.4854364000 2 C1_0 C 0.7221831825 0.0856841863 0.9541034982 C4 -0.1639421000 3 C10_0 C 1.0264754268 -0.1663001229 0.8912645607 C3 -0.1193350000 2 C2_0 C 0.9098035925 -0.0247644840 0.6865722374 C3 0.4659746000 2 H0_0 H 1.1321213385 -0.2433907195 0.7152897643 H 0.3325750000 0 C0_0 C 1.2730071013 -0.3778197781 0.8099006954 C2 0.5043514000 1 H1_0 H 0.8150077417 0.0360429277 0.9938245086 H 0.0677642000 0 H2_0 H 0.5809913855 0.0680350576 0.9555504266 H 0.0677642000 0 H3_0 H 0.6716591988 0.2280553011 0.9579634444 H 0.0677642000 0 H8_0 H 1.1084280272 -0.2420549594 0.9276994272 H 0.1201610000 0 C3_0 C 0.9862758040 -0.0876531247 0.6262152473 C3 -0.3694294000 2 C7_0 C 0.7365654638 0.1438555579 0.6961332867 C3 -0.1393062000 2 N2_0 N 1.4161922922 -0.5089196543 0.7909661841 N -0.4826460000 1 N1_0 N 1.1620323937 -0.2547744933 0.6100460019 N 0.6580224000 2 C4_0 C 0.8892051682 0.0151909461 0.5795544557 C3 -0.0094750000 2 C6_0 C 0.6447917274 0.2430239157 0.6495568864 C3 -0.1201610000 2 H7_0 H 0.6716666540 0.2014443471 0.7407351606 H 0.1201610000 0 O0_0 O 1.2250793274 -0.2994422205 0.5569779914 O1 -0.3770620000 2 O1_0 O 1.2505634251 -0.3559495968 0.6497975946 O1 -0.3770620000 2 C5_0 C 0.7200408059 0.1792458395 0.5905643038 C3 -0.1201610000 2 H4_0 H 0.9528794120 -0.0400179326 0.5347951232 H 0.1201610000 0 H6_0 H 0.5132489710 0.3732525450 0.6591448987 H 0.1201610000 0 H5_0 H 0.6486043032 0.2588228758 0.5541892022 H 0.1201610000 0 H6_1 H 0.3433712690 0.0356585709 0.8470823158 H 0.1201610000 0 C6_1 C 0.2101615354 0.1654124689 0.8557687405 C3 -0.1201610000 2 C5_1 C 0.1328247157 0.2321055993 0.9144564130 C3 -0.1201610000 2 C7_1 C 0.1181461292 0.2610870069 0.8084242618 C3 -0.1393062000 2 C4_1 C -0.0393673535 0.3946265936 0.9245894867 C3 -0.0094750000 2 H5_1 H 0.2075289342 0.1566597464 0.9515277191 H 0.1201610000 0 C2_1 C -0.0563303803 0.4293211419 0.8170820810 C3 0.4659746000 2 H7_1 H 0.1839341026 0.2016518908 0.7640103169 H 0.1201610000 0 C3_1 C -0.1351124943 0.4945565474 0.8771517441 C3 -0.3694294000 2 H4_1 H -0.1060818967 0.4507763421 0.9690788993 H 0.1201610000 0 N0_1 N -0.1500742044 0.5293243536 0.7717162903 N -0.5066723000 2 N1_1 N -0.3107921511 0.6629404106 0.8924885225 N 0.6580224000 2 C8_1 C -0.1095701937 0.5013403868 0.7116438475 C3 0.4517458000 2 H0_1 H -0.2790153778 0.6454576389 0.7872911477 H 0.3325750000 0 O0_1 O -0.4007091528 0.7606830085 0.8518441326 O1 -0.3770620000 2 O1_1 O -0.3715732814 0.7118536495 0.9456170062 O1 -0.3770620000 2 S0_1 S 0.0993492516 0.3289154324 0.6733489517 S2 -0.0456008000 3 C9_1 C -0.2400848332 0.6183952448 0.6719585706 C3 -0.4854364000 2 C11_1 C 0.0141855667 0.4083035282 0.6050025128 C3 0.0995224000 2 C0_1 C -0.4176256082 0.7755608970 0.6919838384 C2 0.5043514000 1 C10_1 C -0.1683032828 0.5620566380 0.6114320703 C3 -0.1193350000 2 C1_1 C 0.1414026979 0.3110536799 0.5499608940 C4 -0.1639421000 3 N2_1 N -0.5612119219 0.9068178550 0.7106242917 N -0.4826460000 1 H8_1 H -0.2520682538 0.6338126779 0.5743608129 H 0.1201610000 0 H1_1 H 0.0385497956 0.3281430302 0.5108727429 H 0.0677642000 0 H2_1 H 0.2534756271 0.3603689531 0.5424319277 H 0.0677642000 0 H3_1 H 0.2308817895 0.1693295454 0.5531842406 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1148 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5022612265 _cell_length_b 8.1554308586 _cell_length_c 22.2518293919 _cell_angle_alpha 93.7492254216 _cell_angle_beta 92.3467123107 _cell_angle_gamma 116.2204867911 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2748059532 0.5970642413 0.5500308845 S2 -0.0456008000 3 C8_0 C 0.2516373259 0.7828369953 0.5246943378 C3 0.4517458000 2 C11_0 C 0.2492622795 0.6549570813 0.6246138672 C3 0.0995224000 2 N0_0 N 0.2613361108 0.8307643497 0.4665667810 N -0.5066723000 2 C9_0 C 0.2231822529 0.8856559982 0.5732092387 C3 -0.4854364000 2 C1_0 C 0.2593843024 0.5407181967 0.6731766138 C4 -0.1639421000 3 C10_0 C 0.2217406700 0.8102760516 0.6294149164 C3 -0.1193350000 2 C2_0 C 0.2665195627 0.7411960912 0.4131252319 C3 0.4659746000 2 H0_0 H 0.2509332353 0.9507589264 0.4597168924 H 0.3325750000 0 C0_0 C 0.2009543838 1.0463702554 0.5668185222 C2 0.5043514000 1 H1_0 H 0.2047544516 0.3963433964 0.6558950811 H 0.0677642000 0 H2_0 H 0.1686351951 0.5489545719 0.7096308190 H 0.0677642000 0 H3_0 H 0.4132228995 0.5893151730 0.6926339358 H 0.0677642000 0 H8_0 H 0.1957335976 0.8684980937 0.6715939262 H 0.1201610000 0 C3_0 C 0.2664543895 0.8201990020 0.3572616725 C3 -0.3694294000 2 C7_0 C 0.2709282387 0.5693505907 0.4089495440 C3 -0.1393062000 2 N2_0 N 0.1850050691 1.1814448482 0.5617739749 N -0.4826460000 1 N1_0 N 0.2627030985 0.9933710861 0.3543251108 N 0.6580224000 2 C4_0 C 0.2698451723 0.7281727412 0.3019119018 C3 -0.0094750000 2 C6_0 C 0.2733176702 0.4812501632 0.3540443548 C3 -0.1201610000 2 H7_0 H 0.2696777130 0.5014019209 0.4494547865 H 0.1201610000 0 O0_0 O 0.2610413941 1.0533902936 0.3039834430 O1 -0.3770620000 2 O1_0 O 0.2619982148 1.0841122828 0.4026804923 O1 -0.3770620000 2 C5_0 C 0.2734503285 0.5601797455 0.2996291110 C3 -0.1201610000 2 H4_0 H 0.2688353046 0.7943095338 0.2611293056 H 0.1201610000 0 H6_0 H 0.2734976334 0.3475880660 0.3535074730 H 0.1201610000 0 H5_0 H 0.2776008682 0.4904687185 0.2565927714 H 0.1201610000 0 H8_1 H 0.4393826593 0.9606218243 0.7514928931 H 0.1201610000 0 C10_1 C 0.3771634375 0.9410147524 0.7952178472 C3 -0.1193350000 2 C9_1 C 0.4043151733 0.8236269090 0.8357217227 C3 -0.4854364000 2 C11_1 C 0.2711387440 1.0281263915 0.8176899169 C3 0.0995224000 2 C0_1 C 0.5174029917 0.7267022406 0.8253702244 C2 0.5043514000 1 C8_1 C 0.3142506324 0.8214435640 0.8899204712 C3 0.4517458000 2 S0_1 S 0.2013334951 0.9655555378 0.8895182060 S2 -0.0456008000 3 C1_1 C 0.2135939354 1.1603267523 0.7891136554 C4 -0.1639421000 3 N2_1 N 0.6131149660 0.6468961123 0.8183688359 N -0.4826460000 1 N0_1 N 0.3132897448 0.7122080871 0.9342615050 N -0.5066723000 2 H1_1 H 0.0534473366 1.0970526407 0.7744718361 H 0.0677642000 0 H2_1 H 0.2485935664 1.2829308478 0.8201149806 H 0.0677642000 0 H3_1 H 0.2972240255 1.2060195839 0.7491598246 H 0.0677642000 0 C2_1 C 0.2652658466 0.7117700902 0.9930734754 C3 0.4659746000 2 H0_1 H 0.3463291930 0.6042737481 0.9223971838 H 0.3325750000 0 C3_1 C 0.2449171152 0.5624194474 1.0274677326 C3 -0.3694294000 2 C7_1 C 0.2340022026 0.8544447450 1.0226124488 C3 -0.1393062000 2 N1_1 N 0.2646602285 0.4056542867 1.0020339091 N 0.6580224000 2 C4_1 C 0.1999518539 0.5617393949 1.0881494020 C3 -0.0094750000 2 C6_1 C 0.1864817675 0.8496208619 1.0820918832 C3 -0.1201610000 2 H7_1 H 0.2504466070 0.9727985399 0.9991985659 H 0.1201610000 0 O0_1 O 0.2258874027 0.2721850865 1.0321409978 O1 -0.3770620000 2 O1_1 O 0.3210710813 0.4056068388 0.9489301155 O1 -0.3770620000 2 C5_1 C 0.1697298046 0.7035138658 1.1154240284 C3 -0.1201610000 2 H4_1 H 0.1922501085 0.4481348592 1.1128026680 H 0.1201610000 0 H6_1 H 0.1643036027 0.9633369536 1.1028815197 H 0.1201610000 0 H5_1 H 0.1337339559 0.7015986731 1.1623634982 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1149 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.8089968126 _cell_length_b 8.0990618621 _cell_length_c 17.8949355787 _cell_angle_alpha 90.0000000000 _cell_angle_beta 132.8488384116 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1626010872 0.4989557926 -0.3839306178 S2 -0.0456008000 3 C8_0 C -0.1767306978 0.7029758458 -0.3714780861 C3 0.4517458000 2 C11_0 C -0.0890078388 0.5471739958 -0.3852561528 C3 0.0995224000 2 N0_0 N -0.2305212587 0.7630912476 -0.3671079561 N -0.5066723000 2 C9_0 C -0.1245148572 0.8049579026 -0.3670464209 C3 -0.4854364000 2 C1_0 C -0.0482841486 0.4153729377 -0.3938617322 C4 -0.1639421000 3 C10_0 C -0.0758711527 0.7137519215 -0.3758821015 C3 -0.1193350000 2 C2_0 C -0.2863064584 0.6862358382 -0.3716071641 C3 0.4659746000 2 H0_0 H -0.2323985444 0.8902480616 -0.3616793742 H 0.3325750000 0 C0_0 C -0.1201133156 0.9772127088 -0.3533280109 C2 0.5043514000 1 H1_0 H -0.0103928165 0.4734988043 -0.4036284104 H 0.0677642000 0 H2_0 H -0.0914558770 0.3338178404 -0.4591080174 H 0.0677642000 0 H3_0 H -0.0104765699 0.3368324131 -0.3255166790 H 0.0677642000 0 H8_0 H -0.0319269016 0.7713079862 -0.3742518186 H 0.1201610000 0 C3_0 C -0.3361800488 0.7815324608 -0.3657560837 C3 -0.3694294000 2 C7_0 C -0.2988280247 0.5134957536 -0.3822796443 C3 -0.1393062000 2 N2_0 N -0.1156447798 1.1200867983 -0.3400425778 N -0.4826460000 1 N1_0 N -0.3337435738 0.9581455813 -0.3609632877 N 0.6580224000 2 C4_0 C -0.3915908630 0.7041554813 -0.3662330641 C3 -0.0094750000 2 C6_0 C -0.3548150593 0.4401297975 -0.3844658091 C3 -0.1201610000 2 H7_0 H -0.2636471485 0.4340739508 -0.3880619342 H 0.1201610000 0 O0_0 O -0.2853545920 1.0356678692 -0.3608094112 O1 -0.3770620000 2 O1_0 O -0.3797756807 1.0338785590 -0.3578283991 O1 -0.3770620000 2 C5_0 C -0.4012802497 0.5351023851 -0.3755753870 C3 -0.1201610000 2 H4_0 H -0.4258393739 0.7816933854 -0.3582711073 H 0.1201610000 0 H6_0 H -0.3609525299 0.3061414700 -0.3904593224 H 0.1201610000 0 H5_0 H -0.4441441060 0.4767101325 -0.3753687265 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1150 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.9553560736 _cell_length_b 7.9504916979 _cell_length_c 15.4001135940 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.2170847532 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3301523583 0.6587501076 0.4133168784 S2 -0.0456008000 3 C8_0 C -0.2956821733 0.6880077001 0.3153112251 C3 0.4517458000 2 C11_0 C -0.3923623843 0.4558298697 0.3771684423 C3 0.0995224000 2 N0_0 N -0.2424436364 0.8288985069 0.2939060340 N -0.5066723000 2 C9_0 C -0.3312833415 0.5424123730 0.2570741145 C3 -0.4854364000 2 C1_0 C -0.4402627676 0.3533964063 0.4368831215 C4 -0.1639421000 3 C10_0 C -0.3860414795 0.4128283348 0.2933788936 C3 -0.1193350000 2 C2_0 C -0.1898137122 0.9747091329 0.3451364054 C3 0.4659746000 2 H0_0 H -0.2306016957 0.8244740212 0.2310430582 H 0.3325750000 0 C0_0 C -0.3100946059 0.5264185114 0.1738135528 C2 0.5043514000 1 H1_0 H -0.5430632401 0.3916637657 0.4253941219 H 0.0677642000 0 H2_0 H -0.3700879849 0.3639136036 0.5152809527 H 0.0677642000 0 H3_0 H -0.4448306809 0.2203788822 0.4170199086 H 0.0677642000 0 H8_0 H -0.4165008007 0.2902326705 0.2587400562 H 0.1201610000 0 C3_0 C -0.1183779547 1.0925675535 0.3139181532 C3 -0.3694294000 2 C7_0 C -0.1981858672 1.0148478235 0.4314905376 C3 -0.1393062000 2 N2_0 N -0.2922606660 0.5155499282 0.1046097991 N -0.4826460000 1 N1_0 N -0.1086422285 1.0724589764 0.2248386912 N 0.6580224000 2 C4_0 C -0.0525949092 1.2339393473 0.3710703302 C3 -0.0094750000 2 C6_0 C -0.1345050634 1.1559266195 0.4859380965 C3 -0.1201610000 2 H7_0 H -0.2542572521 0.9352427685 0.4583260391 H 0.1201610000 0 O0_0 O -0.1786251551 0.9576416048 0.1654569323 O1 -0.3770620000 2 O1_0 O -0.0337299483 1.1679866275 0.2061213505 O1 -0.3770620000 2 C5_0 C -0.0594694555 1.2650699882 0.4568644068 C3 -0.1201610000 2 H4_0 H 0.0044440974 1.3163047778 0.3463313600 H 0.1201610000 0 H6_0 H -0.1426683186 1.1801664938 0.5526935828 H 0.1201610000 0 H5_0 H -0.0072845572 1.3732125291 0.5017853707 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1151 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4761907892 _cell_length_b 8.6122215287 _cell_length_c 22.3388668128 _cell_angle_alpha 96.5241635093 _cell_angle_beta 78.8708505819 _cell_angle_gamma 118.5562823546 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6335071258 0.3382987451 0.0859221115 S2 -0.0456008000 3 C8_0 C 0.4416963597 0.1786433526 0.0482295544 C3 0.4517458000 2 C11_0 C 0.5284807254 0.2258790592 0.1541003136 C3 0.0995224000 2 N0_0 N 0.4209336919 0.1767889301 -0.0114341371 N -0.5066723000 2 C9_0 C 0.3011144646 0.0412458539 0.0878206697 C3 -0.4854364000 2 C1_0 C 0.6334396000 0.2996913780 0.2087235301 C4 -0.1639421000 3 C10_0 C 0.3528476432 0.0712528087 0.1478403789 C3 -0.1193350000 2 C2_0 C 0.5327779032 0.2949914770 -0.0571903285 C3 0.4659746000 2 H0_0 H 0.2984057484 0.0659228019 -0.0267156847 H 0.3325750000 0 C0_0 C 0.1331520638 -0.1093339030 0.0679397639 C2 0.5043514000 1 H1_0 H 0.7740493722 0.2851762771 0.2037942454 H 0.0677642000 0 H2_0 H 0.5290750847 0.2273513809 0.2491449053 H 0.0677642000 0 H3_0 H 0.6759908645 0.4402296969 0.2173975317 H 0.0677642000 0 H8_0 H 0.2622321032 -0.0211120571 0.1845876646 H 0.1201610000 0 C3_0 C 0.4772123090 0.2528424874 -0.1172578303 C3 -0.3694294000 2 C7_0 C 0.7048305671 0.4600987368 -0.0489060433 C3 -0.1393062000 2 N2_0 N -0.0024967018 -0.2333706748 0.0491353527 N -0.4826460000 1 N1_0 N 0.3102126305 0.0878104843 -0.1323055510 N 0.6580224000 2 C4_0 C 0.5887507507 0.3730803163 -0.1648247006 C3 -0.0094750000 2 C6_0 C 0.8141816985 0.5753512489 -0.0965094040 C3 -0.1201610000 2 H7_0 H 0.7554387740 0.5015488489 -0.0046481863 H 0.1201610000 0 O0_0 O 0.2737670286 0.0555487343 -0.1858258601 O1 -0.3770620000 2 O1_0 O 0.2029099392 -0.0246504461 -0.0910750261 O1 -0.3770620000 2 C5_0 C 0.7568318840 0.5327322639 -0.1549076022 C3 -0.1201610000 2 H4_0 H 0.5356804070 0.3363852975 -0.2088203705 H 0.1201610000 0 H6_0 H 0.9451011687 0.7019618297 -0.0881064681 H 0.1201610000 0 H5_0 H 0.8427441546 0.6264426035 -0.1915740495 H 0.1201610000 0 H1_1 H 0.4639807868 -0.0876011502 0.2765364409 H 0.0677642000 0 C1_1 C 0.3309937297 -0.1473027487 0.3128361469 C4 -0.1639421000 3 C11_1 C 0.3693097555 -0.0348431892 0.3696952520 C3 0.0995224000 2 H2_1 H 0.1936600427 -0.1624269911 0.2963574403 H 0.0677642000 0 H3_1 H 0.3058594997 -0.2808924611 0.3200903443 H 0.0677642000 0 S0_1 S 0.2126761160 -0.1200375553 0.4386345380 S2 -0.0456008000 3 C10_1 C 0.5151740435 0.1365126239 0.3774434941 C3 -0.1193350000 2 C8_1 C 0.3409023043 0.0747902016 0.4785843788 C3 0.4517458000 2 C9_1 C 0.5019448689 0.2014938229 0.4389942469 C3 -0.4854364000 2 H8_1 H 0.6320493775 0.2157953873 0.3407062679 H 0.1201610000 0 N0_1 N 0.3009646084 0.1068768950 0.5398712178 N -0.5066723000 2 C0_1 C 0.6373841631 0.3717302724 0.4592998282 C2 0.5043514000 1 C2_1 C 0.1608698238 0.0012545549 0.5860059857 C3 0.4659746000 2 H0_1 H 0.3941206765 0.2324708494 0.5561410975 H 0.3325750000 0 N2_1 N 0.7491002192 0.5117995717 0.4773188513 N -0.4826460000 1 C3_1 C 0.1598393961 0.0680327730 0.6479223190 C3 -0.3694294000 2 C7_1 C 0.0116006640 -0.1750740274 0.5762659827 C3 -0.1393062000 2 N1_1 N 0.2961501097 0.2465217424 0.6641866478 N 0.6580224000 2 C4_1 C 0.0231014422 -0.0411525207 0.6962527905 C3 -0.0094750000 2 C6_1 C -0.1243636663 -0.2791456843 0.6242580304 C3 -0.1201610000 2 H7_1 H -0.0030021748 -0.2337737111 0.5305647203 H 0.1201610000 0 O0_1 O 0.4344504374 0.3470043357 0.6233005460 O1 -0.3770620000 2 O1_1 O 0.2772865419 0.3001410650 0.7181340239 O1 -0.3770620000 2 C5_1 C -0.1178989749 -0.2137930239 0.6848532429 C3 -0.1201610000 2 H4_1 H 0.0353909127 0.0145663783 0.7423972385 H 0.1201610000 0 H6_1 H -0.2392729998 -0.4131746397 0.6143586304 H 0.1201610000 0 H5_1 H -0.2248878060 -0.2976144378 0.7222619998 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1152 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 36.9296043527 _cell_length_b 4.1719128333 _cell_length_c 15.5986133852 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.1970481653 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4122891292 0.5396476999 -0.5757711536 S2 -0.0456008000 3 C8_0 C -0.3969247738 0.4448481458 -0.6703004554 C3 0.4517458000 2 C11_0 C -0.4513795792 0.7325683563 -0.6322161981 C3 0.0995224000 2 N0_0 N -0.3659792549 0.2719303671 -0.6764656795 N -0.5066723000 2 C9_0 C -0.4213539743 0.5671316212 -0.7435052927 C3 -0.4854364000 2 C1_0 C -0.4787766017 0.8673156200 -0.5833523405 C4 -0.1639421000 3 C10_0 C -0.4520514273 0.7310985403 -0.7202250019 C3 -0.1193350000 2 C2_0 C -0.3388822394 0.1392321707 -0.6137257841 C3 0.4659746000 2 H0_0 H -0.3618216020 0.2180894622 -0.7387924305 H 0.3325750000 0 C0_0 C -0.4162693502 0.5213783506 -0.8298052410 C2 0.5043514000 1 H1_0 H -0.4651198452 1.0079747513 -0.5267289385 H 0.0677642000 0 H2_0 H -0.4947679277 0.6770603481 -0.5587829985 H 0.0677642000 0 H3_0 H -0.4983894131 1.0210765764 -0.6265526706 H 0.0677642000 0 H8_0 H -0.4736467785 0.8467189609 -0.7675226616 H 0.1201610000 0 C3_0 C -0.3102483351 -0.0502541103 -0.6390399827 C3 -0.3694294000 2 C7_0 C -0.3373077140 0.1776297291 -0.5231915723 C3 -0.1393062000 2 N2_0 N -0.4122099795 0.4781738682 -0.9015699896 N -0.4826460000 1 N1_0 N -0.3097980326 -0.1276460384 -0.7286598315 N 0.6580224000 2 C4_0 C -0.2815912447 -0.1788539291 -0.5758685794 C3 -0.0094750000 2 C6_0 C -0.3090478219 0.0458097936 -0.4618923340 C3 -0.1201610000 2 H7_0 H -0.3583486148 0.3143424052 -0.4993297786 H 0.1201610000 0 O0_0 O -0.2862769908 -0.3199176957 -0.7455912498 O1 -0.3770620000 2 O1_0 O -0.3334630260 -0.0016573246 -0.7889942911 O1 -0.3770620000 2 C5_0 C -0.2806777883 -0.1303650280 -0.4879150520 C3 -0.1201610000 2 H4_0 H -0.2604820091 -0.3206532510 -0.5978833966 H 0.1201610000 0 H6_0 H -0.3092195105 0.0798326527 -0.3927209180 H 0.1201610000 0 H5_0 H -0.2584491675 -0.2327066388 -0.4395850239 H 0.1201610000 0 H5_1 H -0.2353269198 0.2909428514 -0.3458954212 H 0.1201610000 0 C5_1 C -0.2137497771 0.3904905825 -0.2953623340 C3 -0.1201610000 2 C4_1 C -0.2138550593 0.3298862486 -0.2083827427 C3 -0.0094750000 2 C6_1 C -0.1850913657 0.5736959192 -0.3177076212 C3 -0.1201610000 2 C3_1 C -0.1859219416 0.4536591923 -0.1424676969 C3 -0.3694294000 2 H4_1 H -0.2351289281 0.1811638330 -0.1893456972 H 0.1201610000 0 C7_1 C -0.1576112460 0.7018838537 -0.2537334124 C3 -0.1393062000 2 H6_1 H -0.1840792035 0.6162961917 -0.3861262310 H 0.1201610000 0 N1_1 N -0.1868933078 0.3601877686 -0.0543003272 N 0.6580224000 2 C2_1 C -0.1571517253 0.6516506322 -0.1640636584 C3 0.4659746000 2 H7_1 H -0.1359730725 0.8410635573 -0.2745191649 H 0.1201610000 0 O0_1 O -0.1633314773 0.4750246134 0.0082942977 O1 -0.3770620000 2 O1_1 O -0.2106068298 0.1641633863 -0.0405206787 O1 -0.3770620000 2 N0_1 N -0.1308106006 0.7785025883 -0.0985998649 N -0.5066723000 2 C8_1 C -0.0999061680 0.9583462979 -0.1001169653 C3 0.4517458000 2 H0_1 H -0.1352367654 0.7073221099 -0.0376343906 H 0.3325750000 0 S0_1 S -0.0853084401 1.1093135817 -0.1906442818 S2 -0.0456008000 3 C9_1 C -0.0748532453 1.0447296273 -0.0237262979 C3 -0.4854364000 2 C11_1 C -0.0459325824 1.2801437918 -0.1286501794 C3 0.0995224000 2 C0_1 C -0.0789446781 0.9526158852 0.0606873452 C2 0.5043514000 1 C10_1 C -0.0443565628 1.2254217436 -0.0414639139 C3 -0.1193350000 2 C1_1 C -0.0192627135 1.4543018086 -0.1728177506 C4 -0.1639421000 3 N2_1 N -0.0819023555 0.8730940622 0.1310559469 N -0.4826460000 1 H8_1 H -0.0221840223 1.3094935720 0.0098907588 H 0.1201610000 0 H1_1 H 0.0075585348 1.3313680803 -0.1635046861 H 0.0677642000 0 H2_1 H -0.0300942523 1.4772299437 -0.2430833082 H 0.0677642000 0 H3_1 H -0.0144125940 1.6983622620 -0.1466373345 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1153 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5042737698 _cell_length_b 29.2685721211 _cell_length_c 7.1709013009 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.8166952038 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5960516164 0.7876462023 -0.3078610191 S2 -0.0456008000 3 C8_0 C -0.6382518166 0.8291737408 -0.4680953597 C3 0.4517458000 2 C11_0 C -0.4497545660 0.8023176858 -0.3171027776 C3 0.0995224000 2 N0_0 N -0.7495572900 0.8412572820 -0.5192984304 N -0.5066723000 2 C9_0 C -0.5401908100 0.8530090387 -0.5276961164 C3 -0.4854364000 2 C1_0 C -0.3616178521 0.7771147658 -0.1995525031 C4 -0.1639421000 3 C10_0 C -0.4341421438 0.8375017177 -0.4394188756 C3 -0.1193350000 2 C2_0 C -0.8533219509 0.8192634991 -0.4956320587 C3 0.4659746000 2 H0_0 H -0.7609768049 0.8722046034 -0.5869260942 H 0.3325750000 0 C0_0 C -0.5491846466 0.8887551412 -0.6585688271 C2 0.5043514000 1 H1_0 H -0.2740814537 0.7892060074 -0.2305838883 H 0.0677642000 0 H2_0 H -0.3645700954 0.7400039215 -0.2236728998 H 0.0677642000 0 H3_0 H -0.3740509535 0.7830302796 -0.0501998803 H 0.0677642000 0 H8_0 H -0.3498131301 0.8521206507 -0.4692585462 H 0.1201610000 0 C3_0 C -0.9616433326 0.8422150642 -0.5337086782 C3 -0.3694294000 2 C7_0 C -0.8592492203 0.7735560080 -0.4351529121 C3 -0.1393062000 2 N2_0 N -0.5589516528 0.9185772555 -0.7670496044 N -0.4826460000 1 N1_0 N -0.9680811804 0.8883253544 -0.6006430669 N 0.6580224000 2 C4_0 C -1.0681073523 0.8196564428 -0.5095114634 C3 -0.0094750000 2 C6_0 C -0.9647022865 0.7519403929 -0.4136503838 C3 -0.1201610000 2 H7_0 H -0.7803816093 0.7535057338 -0.4137382882 H 0.1201610000 0 O0_0 O -0.8760151330 0.9080914724 -0.6501751025 O1 -0.3770620000 2 O1_0 O -1.0641185047 0.9081876507 -0.6092002728 O1 -0.3770620000 2 C5_0 C -1.0702112520 0.7748107059 -0.4501467949 C3 -0.1201610000 2 H4_0 H -1.1474460657 0.8382886734 -0.5451818732 H 0.1201610000 0 H6_0 H -0.9651016569 0.7161975139 -0.3725592591 H 0.1201610000 0 H5_0 H -1.1520472714 0.7566656034 -0.4364865845 H 0.1201610000 0 C0_1 C -0.7850224612 0.8672209371 -0.0412444681 C2 0.5043514000 1 N2_1 N -0.7788693023 0.8324973572 0.0395967910 N -0.4826460000 1 C9_1 C -0.7935453264 0.9088071284 -0.1394576408 C3 -0.4854364000 2 C8_1 C -0.8997807568 0.9315235425 -0.1729246378 C3 0.4517458000 2 C10_1 C -0.6969863795 0.9326821012 -0.2126744613 C3 -0.1193350000 2 S0_1 S -0.8766397072 0.9813720489 -0.2944427072 S2 -0.0456008000 3 N0_1 N -1.0042505466 0.9143597577 -0.1177221822 N -0.5066723000 2 C11_1 C -0.7278389011 0.9726410571 -0.3004217392 C3 0.0995224000 2 H8_1 H -0.6079472506 0.9205292099 -0.1959078538 H 0.1201610000 0 C2_1 C -1.1129464234 0.9333409132 -0.1143758509 C3 0.4659746000 2 H0_1 H -1.0035043746 0.8817227891 -0.0617347152 H 0.3325750000 0 C1_1 C -0.6523248882 1.0074319038 -0.3886620016 C4 -0.1639421000 3 C3_1 C -1.2075554379 0.9085335800 -0.0361685431 C3 -0.3694294000 2 C7_1 C -1.1382423178 0.9778310259 -0.1810013807 C3 -0.1393062000 2 H1_1 H -0.5860510323 1.0203734429 -0.2885541745 H 0.0677642000 0 H2_1 H -0.7028458555 1.0368954275 -0.4400371851 H 0.0677642000 0 H3_1 H -0.6073445911 0.9927172211 -0.5073901644 H 0.0677642000 0 N1_1 N -1.1927023676 0.8646987621 0.0495093856 N 0.6580224000 2 C4_1 C -1.3201551958 0.9272346063 -0.0349887066 C3 -0.0094750000 2 C6_1 C -1.2489769572 0.9959155407 -0.1745528032 C3 -0.1201610000 2 H7_1 H -1.0702339088 0.9991965377 -0.2366247110 H 0.1201610000 0 O0_1 O -1.0965579577 0.8438704566 0.0346444048 O1 -0.3770620000 2 O1_1 O -1.2739443805 0.8475773184 0.1373895979 O1 -0.3770620000 2 C5_1 C -1.3414643605 0.9704441863 -0.1047167718 C3 -0.1201610000 2 H4_1 H -1.3887952431 0.9070252107 0.0253818175 H 0.1201610000 0 H6_1 H -1.2640915902 1.0306248520 -0.2240176413 H 0.1201610000 0 H5_1 H -1.4283498474 0.9851087454 -0.1026087202 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1154 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.5536856958 _cell_length_b 7.0992340007 _cell_length_c 20.2720475519 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.9010118329 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6149378296 0.9718738996 0.6444561988 S2 -0.0456008000 3 C8_0 C -0.5421008305 0.9350291410 0.7093203473 C3 0.4517458000 2 C11_0 C -0.6937724991 0.9762754420 0.6954871669 C3 0.0995224000 2 N0_0 N -0.4598827207 0.9242039127 0.7053509626 N -0.5066723000 2 C9_0 C -0.5790413347 0.9282595113 0.7691913818 C3 -0.4854364000 2 C1_0 C -0.7784284297 1.0087625039 0.6667531940 C4 -0.1639421000 3 C10_0 C -0.6651351207 0.9512919725 0.7601815873 C3 -0.1193350000 2 C2_0 C -0.4150935137 0.9027170474 0.6519595906 C3 0.4659746000 2 H0_0 H -0.4228031149 0.9379305532 0.7489270723 H 0.3325750000 0 C0_0 C -0.5356243229 0.9022145439 0.8313808735 C2 0.5043514000 1 H1_0 H -0.7897682158 0.9515499233 0.6166034668 H 0.0677642000 0 H2_0 H -0.7926316736 1.1600115551 0.6635420332 H 0.0677642000 0 H3_0 H -0.8206929749 0.9421998145 0.6983995894 H 0.0677642000 0 H8_0 H -0.7047323544 0.9456930475 0.8002900997 H 0.1201610000 0 C3_0 C -0.3282682716 0.9063726977 0.6605827734 C3 -0.3694294000 2 C7_0 C -0.4502714725 0.8714822614 0.5868464634 C3 -0.1393062000 2 N2_0 N -0.5001418449 0.8812681223 0.8834362920 N -0.4826460000 1 N1_0 N -0.2840691305 0.9179558833 0.7244776840 N 0.6580224000 2 C4_0 C -0.2820742609 0.8929045711 0.6057219905 C3 -0.0094750000 2 C6_0 C -0.4035335840 0.8547869083 0.5337365779 C3 -0.1201610000 2 H7_0 H -0.5155523055 0.8540623689 0.5781607892 H 0.1201610000 0 O0_0 O -0.2092901367 0.8941269868 0.7291935332 O1 -0.3770620000 2 O1_0 O -0.3221582565 0.9496246859 0.7750693611 O1 -0.3770620000 2 C5_0 C -0.3186388350 0.8701494592 0.5425374776 C3 -0.1201610000 2 H4_0 H -0.2166331196 0.9027509191 0.6147728156 H 0.1201610000 0 H6_0 H -0.4336431551 0.8260438721 0.4847925070 H 0.1201610000 0 H5_0 H -0.2815293698 0.8604015824 0.5008128077 H 0.1201610000 0 H6_1 H -0.6482150961 0.5015565618 0.6025223003 H 0.1201610000 0 C6_1 C -0.6887870124 0.5492102385 0.5607358538 C3 -0.1201610000 2 C5_1 C -0.6577341539 0.5890532199 0.4998584273 C3 -0.1201610000 2 C7_1 C -0.7704731235 0.5694663080 0.5688607574 C3 -0.1393062000 2 C4_1 C -0.7106386417 0.6435354520 0.4470921922 C3 -0.0094750000 2 H5_1 H -0.5932605850 0.5750865044 0.4938883030 H 0.1201610000 0 C2_1 C -0.8261546395 0.6321653937 0.5165799641 C3 0.4659746000 2 H7_1 H -0.7907451142 0.5387403648 0.6173153293 H 0.1201610000 0 C3_1 C -0.7940143635 0.6638431032 0.4538912246 C3 -0.3694294000 2 H4_1 H -0.6890130207 0.6751313900 0.3992366121 H 0.1201610000 0 N0_1 N -0.9066782595 0.6627078229 0.5233347464 N -0.5066723000 2 N1_1 N -0.8438881947 0.7191595866 0.3958702492 N 0.6580224000 2 C8_1 C -0.9513488457 0.6505114110 0.5770525649 C3 0.4517458000 2 H0_1 H -0.9353952578 0.7203384512 0.4805613946 H 0.3325750000 0 O0_1 O -0.9165263348 0.7684120813 0.4010869961 O1 -0.3770620000 2 O1_1 O -0.8148365553 0.7183167513 0.3409028090 O1 -0.3770620000 2 S0_1 S -0.9209306410 0.5523710214 0.6530823283 S2 -0.0456008000 3 C9_1 C -1.0311183017 0.7182775740 0.5769716605 C3 -0.4854364000 2 C11_1 C -1.0122043522 0.6035531099 0.6853232535 C3 0.0995224000 2 C0_1 C -1.0736897707 0.8051658591 0.5219849314 C2 0.5043514000 1 C10_1 C -1.0641787674 0.6908151872 0.6390040203 C3 -0.1193350000 2 C1_1 C -1.0254102231 0.5567534356 0.7552072296 C4 -0.1639421000 3 N2_1 N -1.1106831040 0.8754716440 0.4766208812 N -0.4826460000 1 H8_1 H -1.1241303221 0.7377607268 0.6497750644 H 0.1201610000 0 H1_1 H -1.0458667352 0.4105126004 0.7597458149 H 0.0677642000 0 H2_1 H -1.0725815914 0.6492042710 0.7720961684 H 0.0677642000 0 H3_1 H -0.9705778638 0.5756662064 0.7889538594 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1155 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 8.4809874104 _cell_length_b 13.0881653651 _cell_length_c 11.2484722610 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.5302700499 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0158527835 0.1133788007 0.2563378455 S2 -0.0456008000 3 C8_0 C -0.1859639325 0.1493514620 0.2389626024 C3 0.4517458000 2 C11_0 C 0.0638733077 0.1110039776 0.4175209933 C3 0.0995224000 2 N0_0 N -0.3093157873 0.1597255699 0.1302133265 N -0.5066723000 2 C9_0 C -0.2126260833 0.1601667882 0.3557566689 C3 -0.4854364000 2 C1_0 C 0.2317182857 0.0833154375 0.4954387508 C4 -0.1639421000 3 C10_0 C -0.0701780635 0.1371223865 0.4553901930 C3 -0.1193350000 2 C2_0 C -0.3067065881 0.1630038668 0.0087524732 C3 0.4659746000 2 H0_0 H -0.4285804058 0.1640490144 0.1369263008 H 0.3325750000 0 C0_0 C -0.3662151693 0.1885400392 0.3701191223 C2 0.5043514000 1 H1_0 H 0.3257918235 0.1352611401 0.4798334020 H 0.0677642000 0 H2_0 H 0.2646606351 0.0049959292 0.4764218951 H 0.0677642000 0 H3_0 H 0.2336942014 0.0862841689 0.5933333342 H 0.0677642000 0 H8_0 H -0.0679306992 0.1413085579 0.5523491450 H 0.1201610000 0 C3_0 C -0.4576798682 0.1636748402 -0.0897322198 C3 -0.3694294000 2 C7_0 C -0.1594095339 0.1667600459 -0.0260807359 C3 -0.1393062000 2 N2_0 N -0.4960386540 0.2104763146 0.3794897829 N -0.4826460000 1 N1_0 N -0.6164956212 0.1613986773 -0.0680630517 N 0.6580224000 2 C4_0 C -0.4556948261 0.1670157843 -0.2141241601 C3 -0.0094750000 2 C6_0 C -0.1604447345 0.1702056168 -0.1492810431 C3 -0.1201610000 2 H7_0 H -0.0415507612 0.1694654968 0.0447921314 H 0.1201610000 0 O0_0 O -0.6260508702 0.1635321013 0.0423474478 O1 -0.3770620000 2 O1_0 O -0.7426281801 0.1579976401 -0.1583519678 O1 -0.3770620000 2 C5_0 C -0.3092741261 0.1698209037 -0.2446906251 C3 -0.1201610000 2 H4_0 H -0.5731722009 0.1686056325 -0.2850653199 H 0.1201610000 0 H6_0 H -0.0428849992 0.1744141499 -0.1705077130 H 0.1201610000 0 H5_0 H -0.3102834358 0.1749388387 -0.3414028264 H 0.1201610000 0 H2_1 H 0.3636539990 0.0330768403 0.2543808274 H 0.0677642000 0 C1_1 C 0.3951289027 -0.0470430621 0.2423514056 C4 -0.1639421000 3 C11_1 C 0.5611694494 -0.0733998106 0.3243559907 C3 0.0995224000 2 H1_1 H 0.3952198117 -0.0569921596 0.1455427412 H 0.0677642000 0 H3_1 H 0.2993087684 -0.0957415643 0.2612395612 H 0.0677642000 0 S0_1 S 0.6036785537 -0.0672574766 0.4846001584 S2 -0.0456008000 3 C10_1 C 0.6967514033 -0.1043859582 0.2912629944 C3 -0.1193350000 2 C8_1 C 0.8056997275 -0.1047807777 0.5088868073 C3 0.4517458000 2 C9_1 C 0.8372209534 -0.1223245353 0.3947247895 C3 -0.4854364000 2 H8_1 H 0.6971995159 -0.1146265024 0.1954309271 H 0.1201610000 0 N0_1 N 0.9253230349 -0.1074549761 0.6206666773 N -0.5066723000 2 C0_1 C 0.9943224092 -0.1470667214 0.3848723842 C2 0.5043514000 1 C2_1 C 0.9132795425 -0.1037170351 0.7397461383 C3 0.4659746000 2 H0_1 H 1.0465857204 -0.1074600264 0.6187272612 H 0.3325750000 0 N2_1 N 1.1268960731 -0.1655057976 0.3785250892 N -0.4826460000 1 C3_1 C 1.0574539809 -0.0918569089 0.8429566675 C3 -0.3694294000 2 C7_1 C 0.7614229516 -0.1127204562 0.7672522305 C3 -0.1393062000 2 N1_1 N 1.2202425098 -0.0861170901 0.8289772837 N 0.6580224000 2 C4_1 C 1.0441068151 -0.0869846987 0.9645347014 C3 -0.0094750000 2 C6_1 C 0.7511506176 -0.1079474985 0.8876199623 C3 -0.1201610000 2 H7_1 H 0.6501696700 -0.1288783999 0.6932132901 H 0.1201610000 0 O0_1 O 1.3406468619 -0.0763233943 0.9228800951 O1 -0.3770620000 2 O1_1 O 1.2392601590 -0.0920619323 0.7215077833 O1 -0.3770620000 2 C5_1 C 0.8931462514 -0.0942664271 0.9875499054 C3 -0.1201610000 2 H4_1 H 1.1564111705 -0.0776933564 1.0395153796 H 0.1201610000 0 H6_1 H 0.6303955101 -0.1152740420 0.9031184660 H 0.1201610000 0 H5_1 H 0.8864799662 -0.0904120599 1.0826723807 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1156 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9725560400 _cell_length_b 22.6366215086 _cell_length_c 15.3003922789 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.6754779376 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5899119709 0.2848810401 0.2898531375 S2 -0.0456008000 3 C8_0 C -0.8063333404 0.2604212436 0.1949459751 C3 0.4517458000 2 C11_0 C -0.6513168680 0.3588624841 0.2621555379 C3 0.0995224000 2 N0_0 N -0.8651464012 0.2032141677 0.1688633422 N -0.5066723000 2 C9_0 C -0.9210812499 0.3088449937 0.1432688007 C3 -0.4854364000 2 C1_0 C -0.5147952267 0.4060511420 0.3231532990 C4 -0.1639421000 3 C10_0 C -0.8307787843 0.3641746082 0.1827637330 C3 -0.1193350000 2 C2_0 C -0.7754724349 0.1504624018 0.2061730783 C3 0.4659746000 2 H0_0 H -0.9991174136 0.1969967486 0.1078912626 H 0.3325750000 0 C0_0 C -1.1027665836 0.3020280888 0.0597784559 C2 0.5043514000 1 H1_0 H -0.5874684904 0.4489985813 0.3037695726 H 0.0677642000 0 H2_0 H -0.3904445513 0.4082933066 0.3103512473 H 0.0677642000 0 H3_0 H -0.4586087503 0.3990397715 0.4032873966 H 0.0677642000 0 H8_0 H -0.8998767894 0.4062875517 0.1529187346 H 0.1201610000 0 C3_0 C -0.8686860445 0.0957733621 0.1617904830 C3 -0.3694294000 2 C7_0 C -0.5901744322 0.1466607534 0.2886473498 C3 -0.1393062000 2 N2_0 N -1.2522772005 0.2951074112 -0.0105212588 N -0.4826460000 1 N1_0 N -1.0590771798 0.0932783268 0.0795734489 N 0.6580224000 2 C4_0 C -0.7743257217 0.0415895322 0.1971908116 C3 -0.0094750000 2 C6_0 C -0.5003703947 0.0928495493 0.3223497561 C3 -0.1201610000 2 H7_0 H -0.5133265137 0.1859239040 0.3287806078 H 0.1201610000 0 O0_0 O -1.1435945292 0.1410032101 0.0389650879 O1 -0.3770620000 2 O1_0 O -1.1379442921 0.0443523508 0.0492416032 O1 -0.3770620000 2 C5_0 C -0.5907891632 0.0398372472 0.2762053186 C3 -0.1201610000 2 H4_0 H -0.8496953450 0.0013674246 0.1603721122 H 0.1201610000 0 H6_0 H -0.3570031735 0.0927685251 0.3862053792 H 0.1201610000 0 H5_0 H -0.5191473229 -0.0024049046 0.3024876015 H 0.1201610000 0 O1_1 O -0.2981777988 0.2387465626 0.1773549020 O1 -0.3770620000 2 N1_1 N -0.3654378334 0.1875508689 0.1475554816 N 0.6580224000 2 O0_1 O -0.2737397351 0.1424329397 0.1911619851 O1 -0.3770620000 2 C3_1 C -0.5511438350 0.1810525364 0.0622544213 C3 -0.3694294000 2 C2_1 C -0.6689785649 0.2304991475 0.0089832757 C3 0.4659746000 2 C4_1 C -0.6149133432 0.1228089158 0.0329672185 C3 -0.0094750000 2 N0_1 N -0.6037958249 0.2870443790 0.0373080661 N -0.5066723000 2 C7_1 C -0.8504361907 0.2172427876 -0.0720798365 C3 -0.1393062000 2 C5_1 C -0.7926471251 0.1116814455 -0.0471169205 C3 -0.1201610000 2 H4_1 H -0.5195305464 0.0870572035 0.0756237572 H 0.1201610000 0 C8_1 C -0.6834826294 0.3408930193 -0.0009917556 C3 0.4517458000 2 H0_1 H -0.4656524886 0.2871209435 0.0963257547 H 0.3325750000 0 C6_1 C -0.9103133822 0.1595692306 -0.0994745715 C3 -0.1201610000 2 H7_1 H -0.9468359079 0.2524902430 -0.1158020835 H 0.1201610000 0 H5_1 H -0.8397441769 0.0663182242 -0.0690446934 H 0.1201610000 0 S0_1 S -0.9102837803 0.3540795838 -0.0978656703 S2 -0.0456008000 3 C9_1 C -0.5868124175 0.3946943440 0.0355700947 C3 -0.4854364000 2 H6_1 H -1.0497093096 0.1514612040 -0.1638140545 H 0.1201610000 0 C11_1 C -0.8792047491 0.4302669779 -0.0902362358 C3 0.0995224000 2 C0_1 C -0.3985736428 0.3988058581 0.1144037844 C2 0.5043514000 1 C10_1 C -0.7008544683 0.4447505643 -0.0158100937 C3 -0.1193350000 2 C1_1 C -1.0348257445 0.4706240245 -0.1594509375 C4 -0.1639421000 3 N2_1 N -0.2427496511 0.4035212857 0.1807673798 N -0.4826460000 1 H8_1 H -0.6495701294 0.4900452327 0.0014802717 H 0.1201610000 0 H1_1 H -0.9714917118 0.5095079701 -0.1753943997 H 0.0677642000 0 H2_1 H -1.1304373887 0.4490395492 -0.2303124037 H 0.0677642000 0 H3_1 H -1.1233533081 0.4859469528 -0.1264801060 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1157 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 28.5569398263 _cell_length_b 15.3724058568 _cell_length_c 5.5253943610 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5882860545 -0.1909339575 0.1715113273 S2 -0.0456008000 3 C8_0 C 0.5958431781 -0.3019721455 0.1426851062 C3 0.4517458000 2 C11_0 C 0.5523332494 -0.1849852753 -0.0820253745 C3 0.0995224000 2 N0_0 N 0.6223344710 -0.3550033870 0.2877324080 N -0.5066723000 2 C9_0 C 0.5705016169 -0.3331044132 -0.0572715220 C3 -0.4854364000 2 C1_0 C 0.5323644139 -0.1003298978 -0.1629119425 C4 -0.1639421000 3 C10_0 C 0.5462698167 -0.2655050062 -0.1828560059 C3 -0.1193350000 2 C2_0 C 0.6516099380 -0.3375968008 0.4781356210 C3 0.4659746000 2 H0_0 H 0.6227810789 -0.4207227512 0.2450742401 H 0.3325750000 0 C0_0 C 0.5703211593 -0.4210001845 -0.1284147934 C2 0.5043514000 1 H1_0 H 0.5061631635 -0.0755342759 -0.0344786554 H 0.0677642000 0 H2_0 H 0.5157590148 -0.1085662814 -0.3402943283 H 0.0677642000 0 H3_0 H 0.5596523553 -0.0505416761 -0.1798280058 H 0.0677642000 0 H8_0 H 0.5251129702 -0.2766119698 -0.3436925317 H 0.1201610000 0 C3_0 C 0.6751617421 -0.4075551500 0.6000412046 C3 -0.3694294000 2 C7_0 C 0.6598567712 -0.2527119237 0.5673291216 C3 -0.1393062000 2 N2_0 N 0.5704861382 -0.4941722307 -0.1878726415 N -0.4826460000 1 N1_0 N 0.6727077046 -0.4963699515 0.5191105650 N 0.6580224000 2 C4_0 C 0.7023011522 -0.3917379763 0.8077168256 C3 -0.0094750000 2 C6_0 C 0.6872129559 -0.2383450163 0.7702122643 C3 -0.1201610000 2 H7_0 H 0.6443920169 -0.1967108178 0.4777732184 H 0.1201610000 0 O0_0 O 0.6485148481 -0.5147422162 0.3332642244 O1 -0.3770620000 2 O1_0 O 0.6949001849 -0.5534213808 0.6305745909 O1 -0.3770620000 2 C5_0 C 0.7080896107 -0.3081081198 0.8942079052 C3 -0.1201610000 2 H4_0 H 0.7182371900 -0.4475499835 0.8966859609 H 0.1201610000 0 H6_0 H 0.6919589897 -0.1719613389 0.8351233238 H 0.1201610000 0 H5_0 H 0.7287977295 -0.2963835728 1.0562064335 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1158 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7358706248 _cell_length_b 8.3290652159 _cell_length_c 10.7603190275 _cell_angle_alpha 88.2763391888 _cell_angle_beta 106.0703834556 _cell_angle_gamma 113.0929406877 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5463567624 0.7708590923 0.4163843202 S2 -0.0456008000 3 C8_0 C 0.6972998592 0.9718865604 0.3803238646 C3 0.4517458000 2 C11_0 C 0.4384341005 0.6907610147 0.2539070193 C3 0.0995224000 2 N0_0 N 0.8384512087 1.1091509417 0.4662691042 N -0.5066723000 2 C9_0 C 0.6595470187 0.9757398965 0.2450805744 C3 -0.4854364000 2 C1_0 C 0.2885740840 0.5083923726 0.2152377323 C4 -0.1639421000 3 C10_0 C 0.5130131349 0.8151977418 0.1754799430 C3 -0.1193350000 2 C2_0 C 0.8926690147 1.1356587667 0.5987761685 C3 0.4659746000 2 H0_0 H 0.9223521191 1.2167692199 0.4270286997 H 0.3325750000 0 C0_0 C 0.7543498122 1.1216669687 0.1832157925 C2 0.5043514000 1 H1_0 H 0.1807072445 0.4719304396 0.2699382575 H 0.0677642000 0 H2_0 H 0.3578721496 0.4136356802 0.2310804092 H 0.0677642000 0 H3_0 H 0.2095552290 0.4970605212 0.1119953711 H 0.0677642000 0 H8_0 H 0.4623008812 0.7942312488 0.0700462690 H 0.1201610000 0 C3_0 C 1.0497043246 1.2957846812 0.6647109811 C3 -0.3694294000 2 C7_0 C 0.7992363264 1.0119257722 0.6773528266 C3 -0.1393062000 2 N2_0 N 0.8290641921 1.2402781255 0.1277894995 N -0.4826460000 1 N1_0 N 1.1603351371 1.4307927195 0.5978405898 N 0.6580224000 2 C4_0 C 1.1011761683 1.3278107780 0.8003304073 C3 -0.0094750000 2 C6_0 C 0.8532378608 1.0464623696 0.8107285063 C3 -0.1201610000 2 H7_0 H 0.6793925140 0.8883919330 0.6331091095 H 0.1201610000 0 O0_0 O 1.1189719390 1.4094951991 0.4750943421 O1 -0.3770620000 2 O1_0 O 1.2953629721 1.5663129842 0.6602795499 O1 -0.3770620000 2 C5_0 C 1.0035579357 1.2053960119 0.8733919908 C3 -0.1201610000 2 H4_0 H 1.2167919014 1.4535470395 0.8443683439 H 0.1201610000 0 H6_0 H 0.7747704518 0.9486533797 0.8672832968 H 0.1201610000 0 H5_0 H 1.0379287553 1.2330600655 0.9775966130 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1159 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4006158323 _cell_length_b 8.0602261502 _cell_length_c 11.4797543585 _cell_angle_alpha 81.3096265550 _cell_angle_beta 87.3005613143 _cell_angle_gamma 117.0041389760 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6830068333 0.8328413258 0.3475169806 S2 -0.0456008000 3 C8_0 C 0.7516675814 1.0689312432 0.2961573165 C3 0.4517458000 2 C11_0 C 0.7123560300 0.8619956099 0.4935073467 C3 0.0995224000 2 N0_0 N 0.7612165564 1.1530762796 0.1814189186 N -0.5066723000 2 C9_0 C 0.7933188486 1.1662193900 0.3913203217 C3 -0.4854364000 2 C1_0 C 0.6765690231 0.6947764889 0.5861037350 C4 -0.1639421000 3 C10_0 C 0.7709428403 1.0465806695 0.5022932496 C3 -0.1193350000 2 C2_0 C 0.7549437514 1.0904198860 0.0763020412 C3 0.4659746000 2 H0_0 H 0.7786642538 1.2899068598 0.1675927789 H 0.3325750000 0 C0_0 C 0.8513678612 1.3612167645 0.3777478642 C2 0.5043514000 1 H1_0 H 0.7563147407 0.7406831524 0.6624116832 H 0.0677642000 0 H2_0 H 0.7340826377 0.6057666896 0.5509620643 H 0.0677642000 0 H3_0 H 0.5128938818 0.6052718537 0.6187921435 H 0.0677642000 0 H8_0 H 0.8044465916 1.1015653830 0.5838436834 H 0.1201610000 0 C3_0 C 0.7621310452 1.2076635909 -0.0330964473 C3 -0.3694294000 2 C7_0 C 0.7419110739 0.9121838877 0.0682319584 C3 -0.1393062000 2 N2_0 N 0.8969275744 1.5228098013 0.3669430196 N -0.4826460000 1 N1_0 N 0.7670746633 1.3880865137 -0.0380709755 N 0.6580224000 2 C4_0 C 0.7615765640 1.1482847559 -0.1420360622 C3 -0.0094750000 2 C6_0 C 0.7385460079 0.8548643836 -0.0396293721 C3 -0.1201610000 2 H7_0 H 0.7392549955 0.8177449216 0.1473383989 H 0.1201610000 0 O0_0 O 0.7769406204 1.4537097381 0.0568004971 O1 -0.3770620000 2 O1_0 O 0.7605446139 1.4780784763 -0.1347743685 O1 -0.3770620000 2 C5_0 C 0.7495211344 0.9733404073 -0.1457791033 C3 -0.1201610000 2 H4_0 H 0.7724591827 1.2452581911 -0.2221476286 H 0.1201610000 0 H6_0 H 0.7304184645 0.7169240492 -0.0413607036 H 0.1201610000 0 H5_0 H 0.7487061683 0.9276240063 -0.2301964685 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1160 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.9422557966 _cell_length_b 8.4816744382 _cell_length_c 23.6020085673 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.8099273828 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.8182162071 0.2194922758 0.9854413074 S2 -0.0456008000 3 C8_0 C -1.8518445920 0.3854485994 0.9539051476 C3 0.4517458000 2 C11_0 C -1.7729911333 0.3298496996 1.0331912117 C3 0.0995224000 2 N0_0 N -1.8963152256 0.3917723350 0.9103316861 N -0.5066723000 2 C9_0 C -1.8269419829 0.5219446840 0.9795915125 C3 -0.4854364000 2 C1_0 C -1.7286494659 0.2529991483 1.0755612216 C4 -0.1639421000 3 C10_0 C -1.7835699257 0.4875225299 1.0248474024 C3 -0.1193350000 2 C2_0 C -1.9443632164 0.2789717082 0.8869435708 C3 0.4659746000 2 H0_0 H -1.9047311035 0.5032496786 0.8945348465 H 0.3325750000 0 C0_0 C -1.8453532829 0.6753478401 0.9628234441 C2 0.5043514000 1 H1_0 H -1.7771074787 0.1478073963 1.0983425035 H 0.0677642000 0 H2_0 H -1.7340431733 0.3363867742 1.1121301143 H 0.0677642000 0 H3_0 H -1.6393767380 0.2179326931 1.0507515976 H 0.0677642000 0 H8_0 H -1.7632092217 0.5783242975 1.0510926027 H 0.1201610000 0 C3_0 C -2.0019749682 0.3254788030 0.8489835350 C3 -0.3694294000 2 C7_0 C -1.9413572313 0.1164281515 0.8985797409 C3 -0.1393062000 2 N2_0 N -1.8613867971 0.8026502379 0.9490045761 N -0.4826460000 1 N1_0 N -2.0153945950 0.4876295006 0.8359299054 N 0.6580224000 2 C4_0 C -2.0508028214 0.2122748796 0.8239525859 C3 -0.0094750000 2 C6_0 C -1.9893462478 0.0067996432 0.8731968803 C3 -0.1201610000 2 H7_0 H -1.8992434008 0.0722155420 0.9268665404 H 0.1201610000 0 O0_0 O -1.9613979749 0.5935939853 0.8503328427 O1 -0.3770620000 2 O1_0 O -2.0808867916 0.5214367947 0.8110485332 O1 -0.3770620000 2 C5_0 C -2.0444014238 0.0537000956 0.8355127381 C3 -0.1201610000 2 H4_0 H -2.0915429823 0.2526893015 0.7944352198 H 0.1201610000 0 H6_0 H -1.9818304409 -0.1178018647 0.8821207372 H 0.1201610000 0 H5_0 H -2.0796660531 -0.0330928946 0.8144054486 H 0.1201610000 0 H2_1 H -1.5979834792 -0.0315203807 1.0160747057 H 0.0677642000 0 C1_1 C -1.6368966099 -0.1458155163 1.0345871114 C4 -0.1639421000 3 C11_1 C -1.5766588211 -0.2297888669 1.0678107529 C3 0.0995224000 2 H1_1 H -1.6343184412 -0.2158231839 0.9949551148 H 0.0677642000 0 H3_1 H -1.7262412743 -0.1230065802 1.0653894586 H 0.0677642000 0 S0_1 S -1.5221129475 -0.1263753658 1.1130938416 S2 -0.0456008000 3 C10_1 C -1.5572692235 -0.3878891960 1.0695276733 C3 -0.1193350000 2 C8_1 C -1.4713395427 -0.2951809935 1.1340067348 C3 0.4517458000 2 C9_1 C -1.4983714382 -0.4277824194 1.1071063338 C3 -0.4854364000 2 H8_1 H -1.5833332589 -0.4753924310 1.0444094597 H 0.1201610000 0 N0_1 N -1.4158288291 -0.3056815300 1.1722330804 N -0.5066723000 2 C0_1 C -1.4717049632 -0.5832061992 1.1172687511 C2 0.5043514000 1 C2_1 C -1.3694182568 -0.1932339324 1.1965933024 C3 0.4659746000 2 H0_1 H -1.4012416240 -0.4180885909 1.1847103399 H 0.3325750000 0 N2_1 N -1.4511376002 -0.7130848572 1.1261128368 N -0.4826460000 1 C3_1 C -1.3106283017 -0.2396945374 1.2339577210 C3 -0.3694294000 2 C7_1 C -1.3743405114 -0.0302760130 1.1860001339 C3 -0.1393062000 2 N1_1 N -1.2953442265 -0.4016147684 1.2465689505 N 0.6580224000 2 C4_1 C -1.2623238664 -0.1262324456 1.2590396835 C3 -0.0094750000 2 C6_1 C -1.3265000385 0.0797095533 1.2113919060 C3 -0.1201610000 2 H7_1 H -1.4148121121 0.0136067950 1.1568528452 H 0.1201610000 0 O0_1 O -1.3380508816 -0.5093948860 1.2255771764 O1 -0.3770620000 2 O1_1 O -1.2401731867 -0.4341975706 1.2776104228 O1 -0.3770620000 2 C5_1 C -1.2706977874 0.0324688956 1.2485770152 C3 -0.1201610000 2 H4_1 H -1.2163981467 -0.1672651254 1.2857487647 H 0.1201610000 0 H6_1 H -1.3319539842 0.2042423810 1.2016388736 H 0.1201610000 0 H5_1 H -1.2327235717 0.1193138325 1.2681744507 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1161 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2672251128 _cell_length_b 8.8285247305 _cell_length_c 18.2971880447 _cell_angle_alpha 94.9051561975 _cell_angle_beta 89.5281770865 _cell_angle_gamma 62.8334359372 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9588536323 0.2045888254 0.0625995383 S2 -0.0456008000 3 C8_0 C 0.7563281702 0.2077219296 0.0374945661 C3 0.4517458000 2 C11_0 C 0.9625375435 0.1090754164 0.1421986025 C3 0.0995224000 2 N0_0 N 0.6615572998 0.2730938238 -0.0230975665 N -0.5066723000 2 C9_0 C 0.6955682347 0.1340841012 0.0894681855 C3 -0.4854364000 2 C1_0 C 1.1118799988 0.0717152049 0.1934811291 C4 -0.1639421000 3 C10_0 C 0.8148793941 0.0788300389 0.1483446335 C3 -0.1193350000 2 C2_0 C 0.6989308273 0.3439699120 -0.0805404440 C3 0.4659746000 2 H0_0 H 0.5396700894 0.2674298299 -0.0286714914 H 0.3325750000 0 C0_0 C 0.5323520020 0.1208788470 0.0843418312 C2 0.5043514000 1 H1_0 H 1.1111318249 0.1898655753 0.2186290679 H 0.0677642000 0 H2_0 H 1.2460854437 -0.0037243882 0.1650091028 H 0.0677642000 0 H3_0 H 1.0948552136 0.0025005905 0.2374528209 H 0.0677642000 0 H8_0 H 0.7930157197 0.0175324608 0.1938856977 H 0.1201610000 0 C3_0 C 0.5716606468 0.4057436496 -0.1371066751 C3 -0.3694294000 2 C7_0 C 0.8608685618 0.3597304392 -0.0885190936 C3 -0.1393062000 2 N2_0 N 0.3954495801 0.1122523647 0.0804350078 N -0.4826460000 1 N1_0 N 0.4027313195 0.3974447933 -0.1367005161 N 0.6580224000 2 C4_0 C 0.6088519836 0.4781221824 -0.1966033947 C3 -0.0094750000 2 C6_0 C 0.8950305590 0.4305423574 -0.1476040890 C3 -0.1201610000 2 H7_0 H 0.9636068082 0.3138139552 -0.0480837581 H 0.1201610000 0 O0_0 O 0.3609464455 0.3332145993 -0.0848042458 O1 -0.3770620000 2 O1_0 O 0.2987099723 0.4534633723 -0.1879681554 O1 -0.3770620000 2 C5_0 C 0.7684671893 0.4905790316 -0.2022776597 C3 -0.1201610000 2 H4_0 H 0.5073169836 0.5237273625 -0.2375555128 H 0.1201610000 0 H6_0 H 1.0227579203 0.4383937855 -0.1511361579 H 0.1201610000 0 H5_0 H 0.7951912331 0.5464410751 -0.2487952393 H 0.1201610000 0 H2_1 H 0.7951539980 0.2954698030 0.3059269235 H 0.0677642000 0 C1_1 C 0.7850390651 0.3147673628 0.3661770818 C4 -0.1639421000 3 C11_1 C 0.8089046818 0.4681538004 0.3905841222 C3 0.0995224000 2 H1_1 H 0.8891338396 0.1976057770 0.3862480241 H 0.0677642000 0 H3_1 H 0.6521891126 0.3293901557 0.3855634959 H 0.0677642000 0 S0_1 S 0.7465214355 0.5657387114 0.4799275134 S2 -0.0456008000 3 C10_1 C 0.8735205778 0.5543389747 0.3503612178 C3 -0.1193350000 2 C8_1 C 0.8022991802 0.7267765252 0.4632701720 C3 0.4517458000 2 C9_1 C 0.8717576326 0.7011307778 0.3905505149 C3 -0.4854364000 2 H8_1 H 0.9132699396 0.5196538037 0.2922059873 H 0.1201610000 0 N0_1 N 0.7787163098 0.8640577747 0.5115405583 N -0.5066723000 2 C0_1 C 0.9201727801 0.8142136305 0.3578928033 C2 0.5043514000 1 C2_1 C 0.6916307911 0.9210730203 0.5799412902 C3 0.4659746000 2 H0_1 H 0.8178859686 0.9502372931 0.4925972344 H 0.3325750000 0 N2_1 N 0.9588043444 0.9068759161 0.3285197636 N -0.4826460000 1 C3_1 C 0.6489512989 1.0890071842 0.6134769029 C3 -0.3694294000 2 C7_1 C 0.6371956205 0.8214049684 0.6207339114 C3 -0.1393062000 2 N1_1 N 0.6991075994 1.2037715982 0.5797630585 N 0.6580224000 2 C4_1 C 0.5517204518 1.1508037764 0.6816597440 C3 -0.0094750000 2 C6_1 C 0.5412544897 0.8855252491 0.6879889011 C3 -0.1201610000 2 H7_1 H 0.6731935856 0.6902387483 0.6000023319 H 0.1201610000 0 O0_1 O 0.7934242068 1.1521783107 0.5195840355 O1 -0.3770620000 2 O1_1 O 0.6499628043 1.3507685804 0.6102134309 O1 -0.3770620000 2 C5_1 C 0.4958935721 1.0517632482 0.7188348655 C3 -0.1201610000 2 H4_1 H 0.5206732306 1.2796090152 0.7038720087 H 0.1201610000 0 H6_1 H 0.5011022253 0.8042877472 0.7171026976 H 0.1201610000 0 H5_1 H 0.4192006162 1.1023405539 0.7714135894 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1162 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7233710491 _cell_length_b 8.3315117406 _cell_length_c 21.9973428006 _cell_angle_alpha 97.4119020104 _cell_angle_beta 103.1504106864 _cell_angle_gamma 61.6501965060 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1670183100 0.6422778697 0.9396908863 S2 -0.0456008000 3 C8_0 C 0.2326935214 0.4550937727 0.9826047088 C3 0.4517458000 2 C11_0 C 0.1082707897 0.5405468148 0.8694950524 C3 0.0995224000 2 N0_0 N 0.2999456611 0.4366750523 1.0458564692 N -0.5066723000 2 C9_0 C 0.2064495587 0.3188484086 0.9429237145 C3 -0.4854364000 2 C1_0 C 0.0395337479 0.6385695469 0.8097015640 C4 -0.1639421000 3 C10_0 C 0.1365807204 0.3701469575 0.8790582892 C3 -0.1193350000 2 C2_0 C 0.3301457034 0.5539735416 1.0917322488 C3 0.4659746000 2 H0_0 H 0.3367546404 0.3132186041 1.0639131307 H 0.3325750000 0 C0_0 C 0.2408571641 0.1515327413 0.9639203549 C2 0.5043514000 1 H1_0 H -0.1088817609 0.7579645459 0.8076047490 H 0.0677642000 0 H2_0 H 0.0299212341 0.5458695270 0.7703373370 H 0.0677642000 0 H3_0 H 0.1445022498 0.6859632614 0.8029585655 H 0.0677642000 0 H8_0 H 0.1104056569 0.2808099390 0.8417051666 H 0.1201610000 0 C3_0 C 0.3905968727 0.5043893379 1.1561611521 C3 -0.3694294000 2 C7_0 C 0.3044599523 0.7268765563 1.0792456553 C3 -0.1393062000 2 N2_0 N 0.2662106526 0.0134095486 0.9811426971 N -0.4826460000 1 N1_0 N 0.4149172305 0.3363686247 1.1759874189 N 0.6580224000 2 C4_0 C 0.4277140428 0.6211861004 1.2034943815 C3 -0.0094750000 2 C6_0 C 0.3399488013 0.8404456567 1.1265118848 C3 -0.1201610000 2 H7_0 H 0.2604266739 0.7748301073 1.0318140135 H 0.1201610000 0 O0_0 O 0.4073650613 0.2160069831 1.1352226466 O1 -0.3770620000 2 O1_0 O 0.4419121957 0.3113420327 1.2327911145 O1 -0.3770620000 2 C5_0 C 0.4032293592 0.7881436191 1.1891220293 C3 -0.1201610000 2 H4_0 H 0.4820909892 0.5744317335 1.2512842440 H 0.1201610000 0 H6_0 H 0.3225168467 0.9704564870 1.1141042206 H 0.1201610000 0 H5_0 H 0.4359808471 0.8763740276 1.2258537780 H 0.1201610000 0 H4_1 H -0.0525283792 0.7382206591 0.6875554257 H 0.1201610000 0 C4_1 C -0.1001889605 0.7982585125 0.6419322022 C3 -0.0094750000 2 C3_1 C 0.0159353643 0.7000252515 0.5963124104 C3 -0.3694294000 2 C5_1 C -0.2688600586 0.9629787389 0.6284212575 C3 -0.1201610000 2 N1_1 N 0.1893854223 0.5316158086 0.6151518214 N 0.6580224000 2 C2_1 C -0.0396411116 0.7681848134 0.5344248002 C3 0.4659746000 2 C6_1 C -0.3229131122 1.0328360885 0.5684483654 C3 -0.1201610000 2 H5_1 H -0.3596448369 1.0384458074 0.6635295711 H 0.1201610000 0 O0_1 O 0.2365605221 0.4849133229 0.6706666775 O1 -0.3770620000 2 O1_1 O 0.2919039969 0.4316673521 0.5748906227 O1 -0.3770620000 2 N0_1 N 0.0732741482 0.6710142348 0.4901153736 N -0.5066723000 2 C7_1 C -0.2118222382 0.9383039627 0.5228204841 C3 -0.1393062000 2 H6_1 H -0.4538601115 1.1639606833 0.5574420211 H 0.1201610000 0 C8_1 C 0.0573168164 0.7071992166 0.4295893831 C3 0.4517458000 2 H0_1 H 0.1962042961 0.5524171385 0.5081711586 H 0.3325750000 0 H7_1 H -0.2607341167 1.0018006238 0.4777269393 H 0.1201610000 0 S0_1 S -0.1322975321 0.8889863373 0.3861372825 S2 -0.0456008000 3 C9_1 C 0.2002691263 0.5925380306 0.3932318142 C3 -0.4854364000 2 C11_1 C -0.0223049128 0.8156333399 0.3204963458 C3 0.0995224000 2 C0_1 C 0.3730716065 0.4345393623 0.4172024942 C2 0.5043514000 1 C10_1 C 0.1522791705 0.6563122775 0.3314468434 C3 -0.1193350000 2 C1_1 C -0.1175164618 0.9284276356 0.2634207007 C4 -0.1639421000 3 N2_1 N 0.5149648883 0.3039766827 0.4385899218 N -0.4826460000 1 H8_1 H 0.2474946089 0.5846972314 0.2972113154 H 0.1201610000 0 H1_1 H -0.2521447172 0.9186869085 0.2375059186 H 0.0677642000 0 H2_1 H -0.1648072922 1.0737539924 0.2751312877 H 0.0677642000 0 H3_1 H -0.0090967469 0.8843720398 0.2323499020 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1163 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.7196987287 _cell_length_b 8.0796465990 _cell_length_c 21.1195582511 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.4326508544 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7389965629 2.0132739134 0.6045109922 S2 -0.0456008000 3 C8_0 C -0.7076959816 1.8085814804 0.5891026289 C3 0.4517458000 2 C11_0 C -0.8094552363 1.9689470277 0.6811311711 C3 0.0995224000 2 N0_0 N -0.6505601205 1.7438990625 0.5338946342 N -0.5066723000 2 C9_0 C -0.7498993079 1.7097274424 0.6426349596 C3 -0.4854364000 2 C1_0 C -0.8648676113 2.1017918313 0.7217435445 C4 -0.1639421000 3 C10_0 C -0.8071843143 1.8032498951 0.6941870245 C3 -0.1193350000 2 C2_0 C -0.6012328452 1.8152622491 0.4775510072 C3 0.4659746000 2 H0_0 H -0.6412586211 1.6165284938 0.5329407162 H 0.3325750000 0 C0_0 C -0.7366218946 1.5373274047 0.6437655751 C2 0.5043514000 1 H1_0 H -0.9203240451 2.1476537281 0.6992854385 H 0.0677642000 0 H2_0 H -0.8211802830 2.2082555806 0.7274488478 H 0.0677642000 0 H3_0 H -0.8977554870 2.0526086758 0.7700789020 H 0.0677642000 0 H8_0 H -0.8452541310 1.7476800345 0.7395625868 H 0.1201610000 0 C3_0 C -0.5472266263 1.7138092349 0.4265457678 C3 -0.3694294000 2 C7_0 C -0.5992828044 1.9877625367 0.4660057275 C3 -0.1393062000 2 N2_0 N -0.7246287444 1.3940282452 0.6439774577 N -0.4826460000 1 N1_0 N -0.5431712435 1.5375531830 0.4312059552 N 0.6580224000 2 C4_0 C -0.4954577348 1.7850488308 0.3685283371 C3 -0.0094750000 2 C6_0 C -0.5480544027 2.0551062486 0.4083756699 C3 -0.1201610000 2 H7_0 H -0.6375525528 2.0716338953 0.5030529671 H 0.1201610000 0 O0_0 O -0.5889721011 1.4650253860 0.4819673820 O1 -0.3770620000 2 O1_0 O -0.4946778167 1.4568766770 0.3849617433 O1 -0.3770620000 2 C5_0 C -0.4956575145 1.9540073862 0.3589849813 C3 -0.1201610000 2 H4_0 H -0.4549809967 1.7016913276 0.3323324208 H 0.1201610000 0 H6_0 H -0.5474085099 2.1891027955 0.4023817144 H 0.1201610000 0 H5_0 H -0.4547629686 2.0084499982 0.3140525561 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1164 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 7.3997819388 _cell_length_b 20.6548003486 _cell_length_c 15.8833349784 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0220544963 0.4221701274 0.8381708475 S2 -0.0456008000 3 C8_0 C 0.0920361283 0.4064865491 0.9311405646 C3 0.4517458000 2 C11_0 C 0.0536833752 0.5019115793 0.8342586077 C3 0.0995224000 2 N0_0 N 0.0776549473 0.3516744695 0.9796829164 N -0.5066723000 2 C9_0 C 0.1888131534 0.4614316715 0.9564110200 C3 -0.4854364000 2 C1_0 C -0.0046730000 0.5459059817 0.7651305313 C4 -0.1639421000 3 C10_0 C 0.1645049969 0.5151559008 0.9009367358 C3 -0.1193350000 2 C2_0 C 0.0318676971 0.2894841120 0.9581582778 C3 0.4659746000 2 H0_0 H 0.1028320922 0.3561603309 1.0434745202 H 0.3325750000 0 C0_0 C 0.2952432269 0.4617892612 1.0298594732 C2 0.5043514000 1 H1_0 H 0.0753231524 0.5905402136 0.7682901455 H 0.0677642000 0 H2_0 H -0.1478224014 0.5593488499 0.7719696006 H 0.0677642000 0 H3_0 H 0.0133834948 0.5233759211 0.7030675551 H 0.0677642000 0 H8_0 H 0.2305522659 0.5616507171 0.9098902232 H 0.1201610000 0 C3_0 C -0.0014844908 0.2419038397 1.0219321774 C3 -0.3694294000 2 C7_0 C 0.0171319340 0.2689309373 0.8736847373 C3 -0.1393062000 2 N2_0 N 0.3835512308 0.4600504018 1.0910459565 N -0.4826460000 1 N1_0 N 0.0064477846 0.2564053792 1.1103426589 N 0.6580224000 2 C4_0 C -0.0454775894 0.1778781810 1.0002577645 C3 -0.0094750000 2 C6_0 C -0.0253871247 0.2055765412 0.8536386903 C3 -0.1201610000 2 H7_0 H 0.0450701966 0.3026886992 0.8227054278 H 0.1201610000 0 O0_0 O 0.0700949664 0.3106493836 1.1336142776 O1 -0.3770620000 2 O1_0 O -0.0491094411 0.2158350744 1.1620723799 O1 -0.3770620000 2 C5_0 C -0.0567183149 0.1593119982 0.9169239654 C3 -0.1201610000 2 H4_0 H -0.0652421920 0.1435859992 1.0513643277 H 0.1201610000 0 H6_0 H -0.0311763038 0.1923633708 0.7872621013 H 0.1201610000 0 H5_0 H -0.0878269063 0.1092880239 0.9008992875 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1165 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.5338452131 _cell_length_b 23.7197226050 _cell_length_c 6.7765091443 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7242104338 0.6279258195 0.9045941066 S2 -0.0456008000 3 C8_0 C 0.8236898234 0.6434464876 0.6823409569 C3 0.4517458000 2 C11_0 C 0.7384398988 0.5557221824 0.8664901782 C3 0.0995224000 2 N0_0 N 0.8566894270 0.6959985410 0.6071904971 N -0.5066723000 2 C9_0 C 0.8691224016 0.5934342807 0.5829985627 C3 -0.4854364000 2 C1_0 C 0.6675346216 0.5156163999 1.0168759854 C4 -0.1639421000 3 C10_0 C 0.8188941225 0.5440017733 0.6899380683 C3 -0.1193350000 2 C2_0 C 0.8260168366 0.7489692086 0.6804046220 C3 0.4659746000 2 H0_0 H 0.9179045541 0.6979522234 0.4701507882 H 0.3325750000 0 C0_0 C 0.9633035013 0.5928292769 0.4037632399 C2 0.5043514000 1 H1_0 H 0.5255329185 0.5224349053 1.0461930848 H 0.0677642000 0 H2_0 H 0.7380423532 0.5194416266 1.1584223304 H 0.0677642000 0 H3_0 H 0.6848524705 0.4724532770 0.9622574348 H 0.0677642000 0 H8_0 H 0.8451869208 0.5012613504 0.6389527743 H 0.1201610000 0 C3_0 C 0.8760735939 0.7975735544 0.5669681923 C3 -0.3694294000 2 C7_0 C 0.7452372242 0.7593493525 0.8651365784 C3 -0.1393062000 2 N2_0 N 1.0457157353 0.5922208448 0.2569530987 N -0.4826460000 1 N1_0 N 0.9677860110 0.7937566097 0.3819583310 N 0.6580224000 2 C4_0 C 0.8408836364 0.8522761899 0.6363068278 C3 -0.0094750000 2 C6_0 C 0.7128048896 0.8136289118 0.9306484147 C3 -0.1201610000 2 H7_0 H 0.7057281777 0.7246966910 0.9604801001 H 0.1201610000 0 O0_0 O 1.0010695255 0.7454273626 0.3094460840 O1 -0.3770620000 2 O1_0 O 1.0151496702 0.8376926628 0.2963690605 O1 -0.3770620000 2 C5_0 C 0.7588252868 0.8606718620 0.8159709688 C3 -0.1201610000 2 H4_0 H 0.8822737460 0.8871750850 0.5432504945 H 0.1201610000 0 H6_0 H 0.6492545110 0.8196621838 1.0732733860 H 0.1201610000 0 H5_0 H 0.7307278421 0.9029740802 0.8699311040 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1166 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.2058043188 _cell_length_b 3.8807397604 _cell_length_c 16.3241611577 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.2813851180 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1111100008 0.5474581468 0.6859634585 S2 -0.0456008000 3 C8_0 C 0.1011777844 0.7206046394 0.5843193159 C3 0.4517458000 2 C11_0 C 0.0665630829 0.5060604337 0.6822683574 C3 0.0995224000 2 N0_0 N 0.1251189222 0.7902980047 0.5384734095 N -0.5066723000 2 C9_0 C 0.0643702574 0.7481257160 0.5499479181 C3 -0.4854364000 2 C1_0 C 0.0556341126 0.3667772773 0.7560666562 C4 -0.1639421000 3 C10_0 C 0.0451169266 0.6220227589 0.6059820355 C3 -0.1193350000 2 C2_0 C 0.1600436338 0.8846292675 0.5657091677 C3 0.4659746000 2 H0_0 H 0.1164024745 0.7635074630 0.4729389724 H 0.3325750000 0 C0_0 C 0.0483816172 0.8995850270 0.4698716604 C2 0.5043514000 1 H1_0 H 0.0549197522 0.5679129435 0.8030640262 H 0.0677642000 0 H2_0 H 0.0734818350 0.1624835367 0.7892168514 H 0.0677642000 0 H3_0 H 0.0287834382 0.2589143535 0.7330666339 H 0.0677642000 0 H8_0 H 0.0162861702 0.6268729760 0.5912526392 H 0.1201610000 0 C3_0 C 0.1811502957 0.9108574624 0.5068934094 C3 -0.3694294000 2 C7_0 C 0.1770937538 0.9667008976 0.6520131901 C3 -0.1393062000 2 N2_0 N 0.0350282848 1.0336328374 0.4044771623 N -0.4826460000 1 N1_0 N 0.1673433616 0.8389083251 0.4176363923 N 0.6580224000 2 C4_0 C 0.2171268497 1.0068305764 0.5354738895 C3 -0.0094750000 2 C6_0 C 0.2122784133 1.0667390088 0.6780781053 C3 -0.1201610000 2 H7_0 H 0.1620038358 0.9603776995 0.6986781408 H 0.1201610000 0 O0_0 O 0.1348987062 0.7565693355 0.3884277315 O1 -0.3770620000 2 O1_0 O 0.1874211357 0.8563272832 0.3703486637 O1 -0.3770620000 2 C5_0 C 0.2329168410 1.0845029976 0.6201168279 C3 -0.1201610000 2 H4_0 H 0.2318700166 1.0158863555 0.4881890328 H 0.1201610000 0 H6_0 H 0.2238216523 1.1343139889 0.7449605985 H 0.1201610000 0 H5_0 H 0.2608315269 1.1585690300 0.6410855279 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1167 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 42.7299709755 _cell_length_b 28.8180210611 _cell_length_c 3.9016947902 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4354923660 -0.1494666950 0.5529367745 S2 -0.0456008000 3 C8_0 C -0.4269923728 -0.0909379192 0.5482119782 C3 0.4517458000 2 C11_0 C -0.4729302850 -0.1405396390 0.7113263797 C3 0.0995224000 2 N0_0 N -0.3989742309 -0.0712763604 0.4540789989 N -0.5066723000 2 C9_0 C -0.4526558614 -0.0654327224 0.6711285957 C3 -0.4854364000 2 C1_0 C -0.4935772460 -0.1813044004 0.7783220765 C4 -0.1639421000 3 C10_0 C -0.4786436140 -0.0942736608 0.7604631863 C3 -0.1193350000 2 C2_0 C -0.3731225414 -0.0900322318 0.2978873839 C3 0.4659746000 2 H0_0 H -0.3955466625 -0.0366578282 0.5144763019 H 0.3325750000 0 C0_0 C -0.4522733202 -0.0167930157 0.7126426762 C2 0.5043514000 1 H1_0 H -0.5171414302 -0.1693808129 0.8453334661 H 0.0677642000 0 H2_0 H -0.4844264378 -0.2027886693 0.9884313318 H 0.0677642000 0 H3_0 H -0.4955840820 -0.2041016571 0.5534430235 H 0.0677642000 0 H8_0 H -0.5007293409 -0.0801785312 0.8529094795 H 0.1201610000 0 C3_0 C -0.3453123984 -0.0628706764 0.2507017122 C3 -0.3694294000 2 C7_0 C -0.3720717353 -0.1361930305 0.1761533594 C3 -0.1393062000 2 N2_0 N -0.4517052238 0.0234595038 0.7542674913 N -0.4826460000 1 N1_0 N -0.3423068842 -0.0165054233 0.3745194536 N 0.6580224000 2 C4_0 C -0.3188062120 -0.0818112663 0.0882654451 C3 -0.0094750000 2 C6_0 C -0.3457100459 -0.1541331805 0.0195460626 C3 -0.1201610000 2 H7_0 H -0.3922936174 -0.1587422101 0.2017227993 H 0.1201610000 0 O0_0 O -0.3657564635 0.0031284848 0.5126334721 O1 -0.3770620000 2 O1_0 O -0.3166251223 0.0038457651 0.3495742601 O1 -0.3770620000 2 C5_0 C -0.3186958779 -0.1270629779 -0.0258246132 C3 -0.1201610000 2 H4_0 H -0.2986420045 -0.0591987291 0.0581852288 H 0.1201610000 0 H6_0 H -0.3460142099 -0.1898509627 -0.0711150604 H 0.1201610000 0 H5_0 H -0.2983216836 -0.1420812388 -0.1508011075 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1168 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 10.4650473731 _cell_length_b 10.8793708535 _cell_length_c 12.6512493172 _cell_angle_alpha 90.9543511974 _cell_angle_beta 115.5501036683 _cell_angle_gamma 110.9483194116 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6449790078 0.0567197500 0.9228909859 S2 -0.0456008000 3 C8_0 C 0.6501195360 0.1493025249 0.8140649870 C3 0.4517458000 2 C11_0 C 0.8110682454 0.1816257090 1.0365479811 C3 0.0995224000 2 N0_0 N 0.5457847557 0.1155514556 0.6948220153 N -0.5066723000 2 C9_0 C 0.7782132124 0.2739212729 0.8661728053 C3 -0.4854364000 2 C1_0 C 0.8709418827 0.1630320023 1.1628584422 C4 -0.1639421000 3 C10_0 C 0.8677672486 0.2902424872 0.9921349507 C3 -0.1193350000 2 C2_0 C 0.4208125034 -0.0007599581 0.6246150562 C3 0.4659746000 2 H0_0 H 0.5604401182 0.1890215319 0.6446259771 H 0.3325750000 0 C0_0 C 0.8116969256 0.3722049053 0.7999218592 C2 0.5043514000 1 H1_0 H 0.8689222073 0.2403546143 1.2183535105 H 0.0677642000 0 H2_0 H 0.9911275001 0.1721790009 1.1999751441 H 0.0677642000 0 H3_0 H 0.8014706804 0.0647800940 1.1714349559 H 0.0677642000 0 H8_0 H 0.9707015990 0.3799922016 1.0480400774 H 0.1201610000 0 C3_0 C 0.3284825189 -0.0067217779 0.4998914299 C3 -0.3694294000 2 C7_0 C 0.3774467466 -0.1192320330 0.6682953946 C3 -0.1393062000 2 N2_0 N 0.8392479790 0.4545682314 0.7451723608 N -0.4826460000 1 N1_0 N 0.3601336210 0.1059125556 0.4433159847 N 0.6580224000 2 C4_0 C 0.2023807927 -0.1263625469 0.4262396337 C3 -0.0094750000 2 C6_0 C 0.2527283545 -0.2356630451 0.5938873130 C3 -0.1201610000 2 H7_0 H 0.4427759182 -0.1226956502 0.7614218757 H 0.1201610000 0 O0_0 O 0.4753192733 0.2151698763 0.5053692042 O1 -0.3770620000 2 O1_0 O 0.2751816448 0.0946486829 0.3349586936 O1 -0.3770620000 2 C5_0 C 0.1641809237 -0.2404979766 0.4719129088 C3 -0.1201610000 2 H4_0 H 0.1379509770 -0.1251037455 0.3324634186 H 0.1201610000 0 H6_0 H 0.2259334544 -0.3245426178 0.6322289272 H 0.1201610000 0 H5_0 H 0.0684021221 -0.3336481762 0.4138285636 H 0.1201610000 0 H2_1 H 0.9374310047 0.0928797521 0.9016136813 H 0.0677642000 0 C1_1 C 1.0502035566 0.1105045357 0.9063620566 C4 -0.1639421000 3 C11_1 C 1.1577324227 0.2552266209 0.9498334813 C3 0.0995224000 2 H1_1 H 1.0985155063 0.0483827250 0.9650787757 H 0.0677642000 0 H3_1 H 1.0297385852 0.0744714144 0.8166969845 H 0.0677642000 0 S0_1 S 1.2819647138 0.3187836647 1.1015015476 S2 -0.0456008000 3 C10_1 C 1.1770895892 0.3536868428 0.8854023110 C3 -0.1193350000 2 C8_1 C 1.3644760297 0.4783431395 1.0798425024 C3 0.4517458000 2 C9_1 C 1.2938704089 0.4812782300 0.9574528143 C3 -0.4854364000 2 H8_1 H 1.1118250956 0.3370945502 0.7885566008 H 0.1201610000 0 N0_1 N 1.4846542142 0.5883001817 1.1643604041 N -0.5066723000 2 C0_1 C 1.3404627546 0.5961335662 0.9109420227 C2 0.5043514000 1 C2_1 C 1.5812342147 0.6035231581 1.2836003287 C3 0.4659746000 2 H0_1 H 1.5198256187 0.6759770793 1.1339563122 H 0.3325750000 0 N2_1 N 1.3807397607 0.6909972553 0.8719068027 N -0.4826460000 1 C3_1 C 1.7160352427 0.7268220845 1.3470965386 C3 -0.3694294000 2 C7_1 C 1.5570701759 0.5021508824 1.3496842743 C3 -0.1393062000 2 N1_1 N 1.7550951899 0.8378055480 1.2910026840 N 0.6580224000 2 C4_1 C 1.8183685206 0.7437659544 1.4689171389 C3 -0.0094750000 2 C6_1 C 1.6591392293 0.5210051524 1.4694963465 C3 -0.1201610000 2 H7_1 H 1.4561549183 0.4071798693 1.3076962783 H 0.1201610000 0 O0_1 O 1.8815641357 0.9363155265 1.3473377860 O1 -0.3770620000 2 O1_1 O 1.6603871616 0.8338753967 1.1845191045 O1 -0.3770620000 2 C5_1 C 1.7905333449 0.6418280000 1.5300738620 C3 -0.1201610000 2 H4_1 H 1.9181894497 0.8393800033 1.5126596941 H 0.1201610000 0 H6_1 H 1.6355253114 0.4401156871 1.5168574376 H 0.1201610000 0 H5_1 H 1.8679981919 0.6538820356 1.6243608896 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1169 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1008692012 _cell_length_b 19.9114706250 _cell_length_c 8.1817335170 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.4496121442 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2313949897 0.0390574907 0.0802270490 S2 -0.0456008000 3 C8_0 C -0.1892501316 0.0551204774 -0.1422919354 C3 0.4517458000 2 C11_0 C -0.3024977732 -0.0425965148 0.0712452816 C3 0.0995224000 2 N0_0 N -0.1045760393 0.1122420578 -0.2386394880 N -0.5066723000 2 C9_0 C -0.2290372139 -0.0014580310 -0.2190240485 C3 -0.4854364000 2 C1_0 C -0.3683842175 -0.0877962889 0.2321679239 C4 -0.1639421000 3 C10_0 C -0.2909571638 -0.0569344471 -0.0972286966 C3 -0.1193350000 2 C2_0 C -0.1483119019 0.1779277908 -0.1890029161 C3 0.4659746000 2 H0_0 H 0.0071193685 0.1063355545 -0.3616214605 H 0.3325750000 0 C0_0 C -0.2167529032 -0.0008646534 -0.3960535685 C2 0.5043514000 1 H1_0 H -0.4560399542 -0.0612354338 0.3569518323 H 0.0677642000 0 H2_0 H -0.2544130678 -0.1092724977 0.2535303412 H 0.0677642000 0 H3_0 H -0.4451243257 -0.1293594637 0.2099934922 H 0.0677642000 0 H8_0 H -0.3263481232 -0.1054173351 -0.1345585705 H 0.1201610000 0 C3_0 C -0.0360465029 0.2322596668 -0.2924678145 C3 -0.3694294000 2 C7_0 C -0.3096651691 0.1950903016 -0.0346079968 C3 -0.1393062000 2 N2_0 N -0.2095328338 0.0015014233 -0.5419677140 N -0.4826460000 1 N1_0 N 0.1287133727 0.2216550253 -0.4551067912 N 0.6580224000 2 C4_0 C -0.0859021146 0.2992442182 -0.2394077697 C3 -0.0094750000 2 C6_0 C -0.3579019877 0.2612072620 0.0138644804 C3 -0.1201610000 2 H7_0 H -0.3982022794 0.1548386668 0.0459779826 H 0.1201610000 0 O0_0 O 0.1719893476 0.1625755456 -0.5152041333 O1 -0.3770620000 2 O1_0 O 0.2251212281 0.2708750345 -0.5342181191 O1 -0.3770620000 2 C5_0 C -0.2452747490 0.3140892049 -0.0880606066 C3 -0.1201610000 2 H4_0 H 0.0043650255 0.3387960449 -0.3217279569 H 0.1201610000 0 H6_0 H -0.4853324122 0.2714354237 0.1330520033 H 0.1201610000 0 H5_0 H -0.2821196012 0.3662658031 -0.0501755493 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1170 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.4237885559 _cell_length_b 21.4903226214 _cell_length_c 8.5312403184 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.0033584414 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8795635776 0.8699933214 0.5067251396 S2 -0.0456008000 3 C8_0 C -1.0860731777 0.8928517116 0.7076795268 C3 0.4517458000 2 C11_0 C -0.9848417638 0.7970307578 0.5136746981 C3 0.0995224000 2 N0_0 N -1.1143852590 0.9493162516 0.7910604213 N -0.5066723000 2 C9_0 C -1.2308968357 0.8443940060 0.7783754100 C3 -0.4854364000 2 C1_0 C -0.8683226666 0.7504292868 0.3702041509 C4 -0.1639421000 3 C10_0 C -1.1719340069 0.7908576203 0.6646969853 C3 -0.1193350000 2 C2_0 C -0.9933049486 1.0015425790 0.7458570570 C3 0.4659746000 2 H0_0 H -1.2487608564 0.9551387996 0.9117556735 H 0.3325750000 0 C0_0 C -1.4054028356 0.8481179649 0.9491237703 C2 0.5043514000 1 H1_0 H -0.9715568839 0.7127814726 0.3772214811 H 0.0677642000 0 H2_0 H -0.7416569159 0.7294536732 0.3843932637 H 0.0677642000 0 H3_0 H -0.8005483950 0.7714069775 0.2364933289 H 0.0677642000 0 H8_0 H -1.2662099696 0.7490933093 0.6964705420 H 0.1201610000 0 C3_0 C -1.0499461691 1.0528798426 0.8683054915 C3 -0.3694294000 2 C7_0 C -0.8089530838 1.0081178220 0.5816857506 C3 -0.1393062000 2 N2_0 N -1.5448035984 0.8519082396 1.0946503321 N -0.4826460000 1 N1_0 N -1.2319635489 1.0528272826 1.0404760774 N 0.6580224000 2 C4_0 C -0.9252717534 1.1061929051 0.8247494850 C3 -0.0094750000 2 C6_0 C -0.6886895311 1.0611327600 0.5411798935 C3 -0.1201610000 2 H7_0 H -0.7588511597 0.9713214056 0.4819536975 H 0.1201610000 0 O0_0 O -1.3589297732 1.0083370802 1.0824674421 O1 -0.3770620000 2 O1_0 O -1.2614097863 1.0965847642 1.1462253312 O1 -0.3770620000 2 C5_0 C -0.7457040901 1.1106311726 0.6633043797 C3 -0.1201610000 2 H4_0 H -0.9770279601 1.1435477019 0.9226992439 H 0.1201610000 0 H6_0 H -0.5491030034 1.0641911376 0.4117157359 H 0.1201610000 0 H5_0 H -0.6496110677 1.1520193890 0.6304988256 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1171 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.3271885370 _cell_length_b 16.2654079740 _cell_length_c 22.3311616448 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.8304572931 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2181299124 0.0470939762 -0.7065983229 S2 -0.0456008000 3 C8_0 C -1.2169819646 0.1529205296 -0.6978138043 C3 0.4517458000 2 C11_0 C -1.2700203987 0.0536027717 -0.7902430600 C3 0.0995224000 2 N0_0 N -1.1664641273 0.1948018778 -0.6392348107 N -0.5066723000 2 C9_0 C -1.2573142644 0.1913500919 -0.7584867470 C3 -0.4854364000 2 C1_0 C -1.3003142855 -0.0211069661 -0.8320261710 C4 -0.1639421000 3 C10_0 C -1.2849793053 0.1338197782 -0.8100943680 C3 -0.1193350000 2 C2_0 C -1.1441389596 0.1672498985 -0.5783985164 C3 0.4659746000 2 H0_0 H -1.1182840034 0.2550065823 -0.6367759694 H 0.3325750000 0 C0_0 C -1.2749642286 0.2768962727 -0.7693400262 C2 0.5043514000 1 H1_0 H -1.3340239749 -0.0021990190 -0.8829550311 H 0.0677642000 0 H2_0 H -1.4269791954 -0.0588100396 -0.8338158583 H 0.0677642000 0 H3_0 H -1.1659280330 -0.0610153758 -0.8132500463 H 0.0677642000 0 H8_0 H -1.3172854213 0.1516315081 -0.8607128041 H 0.1201610000 0 C3_0 C -1.0423134414 0.2163820103 -0.5198433438 C3 -0.3694294000 2 C7_0 C -1.2188576364 0.0902198672 -0.5698885507 C3 -0.1393062000 2 N2_0 N -1.2951998688 0.3473573690 -0.7813500056 N -0.4826460000 1 N1_0 N -0.9625085013 0.2962068475 -0.5216363900 N 0.6580224000 2 C4_0 C -1.0122543115 0.1864047066 -0.4571989283 C3 -0.0094750000 2 C6_0 C -1.1914153396 0.0626010675 -0.5078886569 C3 -0.1201610000 2 H7_0 H -1.3045906044 0.0525641535 -0.6133560573 H 0.1201610000 0 O0_0 O -0.9952811085 0.3278242766 -0.5772202985 O1 -0.3770620000 2 O1_0 O -0.8607069645 0.3334891184 -0.4684270424 O1 -0.3770620000 2 C5_0 C -1.0848948716 0.1102835474 -0.4506572654 C3 -0.1201610000 2 H4_0 H -0.9295879721 0.2247228245 -0.4139443626 H 0.1201610000 0 H6_0 H -1.2532458451 0.0028207631 -0.5040532573 H 0.1201610000 0 H5_0 H -1.0587778249 0.0884156099 -0.4015296863 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1172 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3981490707 _cell_length_b 11.0724350600 _cell_length_c 13.8120264527 _cell_angle_alpha 85.6527621590 _cell_angle_beta 72.9343560078 _cell_angle_gamma 75.3192543410 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8814221504 1.0149159923 0.1641962680 S2 -0.0456008000 3 C8_0 C 1.1024782026 0.9925106024 0.1300249623 C3 0.4517458000 2 C11_0 C 0.8457707850 1.1768679835 0.1589444738 C3 0.0995224000 2 N0_0 N 1.2212238312 0.8814195556 0.1293577034 N -0.5066723000 2 C9_0 C 1.1453959973 1.1082724222 0.1132471271 C3 -0.4854364000 2 C1_0 C 0.6691800314 1.2594453634 0.1845533848 C4 -0.1639421000 3 C10_0 C 0.9981321547 1.2112142556 0.1301027705 C3 -0.1193350000 2 C2_0 C 1.2136491583 0.7603419164 0.1227224158 C3 0.4659746000 2 H0_0 H 1.3423378911 0.8867078533 0.1294488658 H 0.3325750000 0 C0_0 C 1.3150294434 1.1216350793 0.0871637554 C2 0.5043514000 1 H1_0 H 0.6780835504 1.3568980349 0.1724272262 H 0.0677642000 0 H2_0 H 0.5992913458 1.2495924691 0.2645069775 H 0.0677642000 0 H3_0 H 0.5938507596 1.2383247510 0.1378403095 H 0.0677642000 0 H8_0 H 1.0053442438 1.3082212172 0.1211882049 H 0.1201610000 0 C3_0 C 1.3580582965 0.6593587737 0.1258874674 C3 -0.3694294000 2 C7_0 C 1.0675465872 0.7279050239 0.1116821187 C3 -0.1393062000 2 N2_0 N 1.4554554024 1.1341183111 0.0668047640 N -0.4826460000 1 N1_0 N 1.5141559259 0.6781169510 0.1388628955 N 0.6580224000 2 C4_0 C 1.3523094669 0.5352437500 0.1167392635 C3 -0.0094750000 2 C6_0 C 1.0638568161 0.6047981807 0.1039879870 C3 -0.1201610000 2 H7_0 H 0.9553707639 0.8008931570 0.1075925947 H 0.1201610000 0 O0_0 O 1.5256605401 0.7872884372 0.1496811774 O1 -0.3770620000 2 O1_0 O 1.6351273039 0.5854808924 0.1394965598 O1 -0.3770620000 2 C5_0 C 1.2073203069 0.5072194746 0.1059474060 C3 -0.1201610000 2 H4_0 H 1.4652602033 0.4622308579 0.1188176689 H 0.1201610000 0 H6_0 H 0.9465695914 0.5855374112 0.0969098264 H 0.1201610000 0 H5_0 H 1.2067861622 0.4101688964 0.0989018568 H 0.1201610000 0 H3_1 H 0.5014809820 1.0302297091 0.2407225383 H 0.0677642000 0 C1_1 C 0.4298477347 1.0138204167 0.3190104519 C4 -0.1639421000 3 C11_1 C 0.2514537942 1.0932789869 0.3452246558 C3 0.0995224000 2 H1_1 H 0.4247778820 0.9154902574 0.3251752812 H 0.0677642000 0 H2_1 H 0.5003685145 1.0315334717 0.3699575427 H 0.0677642000 0 S0_1 S 0.2115128919 1.2553740986 0.3373453082 S2 -0.0456008000 3 C10_1 C 0.1007918042 1.0565020776 0.3771585553 C3 -0.1193350000 2 C8_1 C -0.0086937247 1.2747218156 0.3760049405 C3 0.4517458000 2 C9_1 C -0.0484969771 1.1579193917 0.3950311989 C3 -0.4854364000 2 H8_1 H 0.0958747016 0.9590801010 0.3877407114 H 0.1201610000 0 N0_1 N -0.1316677564 1.3842214094 0.3815819932 N -0.5066723000 2 C0_1 C -0.2182828609 1.1443039768 0.4239971766 C2 0.5043514000 1 C2_1 C -0.1240142522 1.5066513736 0.3794939403 C3 0.4659746000 2 H0_1 H -0.2557907258 1.3772032545 0.3897639539 H 0.3325750000 0 N2_1 N -0.3601638963 1.1342730282 0.4467527351 N -0.4826460000 1 C3_1 C -0.2739065597 1.6045824515 0.3807458310 C3 -0.3694294000 2 C7_1 C 0.0263894202 1.5434498016 0.3772339463 C3 -0.1393062000 2 N1_1 N -0.4340611083 1.5805918371 0.3800877434 N 0.6580224000 2 C4_1 C -0.2700080555 1.7303059444 0.3828387595 C3 -0.0094750000 2 C6_1 C 0.0281074756 1.6681380102 0.3779014457 C3 -0.1201610000 2 H7_1 H 0.1432902395 1.4732431333 0.3773891836 H 0.1201610000 0 O0_1 O -0.4497772920 1.4691568878 0.3870018653 O1 -0.3770620000 2 O1_1 O -0.5546752909 1.6696915299 0.3725112034 O1 -0.3770620000 2 C5_1 C -0.1210484882 1.7626881615 0.3814671740 C3 -0.1201610000 2 H4_1 H -0.3885038003 1.8006772395 0.3879869261 H 0.1201610000 0 H6_1 H 0.1477952278 1.6904612221 0.3770322470 H 0.1201610000 0 H5_1 H -0.1220020072 1.8608207275 0.3843283670 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1173 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 8.1342917497 _cell_length_b 13.1581507450 _cell_length_c 22.7639492643 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5063590898 0.6406218371 0.6438331025 S2 -0.0456008000 3 C8_0 C 0.7080004910 0.6200605161 0.6232843209 C3 0.4517458000 2 C11_0 C 0.5524953418 0.6345499816 0.7184220246 C3 0.0995224000 2 N0_0 N 0.7700351933 0.6173583839 0.5673531378 N -0.5066723000 2 C9_0 C 0.8070656043 0.6072909225 0.6732947543 C3 -0.4854364000 2 C1_0 C 0.4231512238 0.6541704474 0.7634021846 C4 -0.1639421000 3 C10_0 C 0.7161625933 0.6154365455 0.7266998399 C3 -0.1193350000 2 C2_0 C 0.6964807363 0.6223437085 0.5133166415 C3 0.4659746000 2 H0_0 H 0.8964975850 0.6097549201 0.5633892178 H 0.3325750000 0 C0_0 C 0.9779955033 0.5912330058 0.6707720545 C2 0.5043514000 1 H1_0 H 0.4683756767 0.6336283392 0.8071897738 H 0.0677642000 0 H2_0 H 0.3106229497 0.6108152691 0.7543388280 H 0.0677642000 0 H3_0 H 0.3891975525 0.7351138423 0.7640586871 H 0.0677642000 0 H8_0 H 0.7722949680 0.6070701224 0.7697692739 H 0.1201610000 0 C3_0 C 0.7949522409 0.6181507041 0.4609895130 C3 -0.3694294000 2 C7_0 C 0.5246947984 0.6312695385 0.5053563771 C3 -0.1393062000 2 N2_0 N 1.1206018660 0.5789096056 0.6692748423 N -0.4826460000 1 N1_0 N 0.9706616215 0.6123617255 0.4622828688 N 0.6580224000 2 C4_0 C 0.7213028053 0.6207505156 0.4051729427 C3 -0.0094750000 2 C6_0 C 0.4548771266 0.6347007377 0.4499408739 C3 -0.1201610000 2 H7_0 H 0.4432618832 0.6340290605 0.5431844986 H 0.1201610000 0 O0_0 O 1.0490037501 0.6104111372 0.4151664041 O1 -0.3770620000 2 O1_0 O 1.0448251659 0.6098426586 0.5113280284 O1 -0.3770620000 2 C5_0 C 0.5530417367 0.6290064804 0.3992452889 C3 -0.1201610000 2 H4_0 H 0.8020827139 0.6149362629 0.3673747011 H 0.1201610000 0 H6_0 H 0.3215685140 0.6401684544 0.4460992736 H 0.1201610000 0 H5_0 H 0.4967769827 0.6306943342 0.3558256034 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1174 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.0517436963 _cell_length_b 8.0581619432 _cell_length_c 14.0727083966 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.2380206301 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2364401990 0.4731184882 0.2421905496 S2 -0.0456008000 3 C8_0 C -0.1996974964 0.6786860925 0.2711162052 C3 0.4517458000 2 C11_0 C -0.3886043463 0.5199124819 0.1708006883 C3 0.0995224000 2 N0_0 N -0.0882717773 0.7411162234 0.3294314296 N -0.5066723000 2 C9_0 C -0.3039110531 0.7799645068 0.2276787274 C3 -0.4854364000 2 C1_0 C -0.4753249616 0.3864986480 0.1182863413 C4 -0.1639421000 3 C10_0 C -0.4096821557 0.6872518691 0.1709840438 C3 -0.1193350000 2 C2_0 C 0.0203353461 0.6661302644 0.3834835315 C3 0.4659746000 2 H0_0 H -0.0837399324 0.8687765873 0.3395956719 H 0.3325750000 0 C0_0 C -0.3030027377 0.9530911966 0.2413239839 C2 0.5043514000 1 H1_0 H -0.4368960457 0.3224445294 0.0640913607 H 0.0677642000 0 H2_0 H -0.5668347777 0.4402542631 0.0791506617 H 0.0677642000 0 H3_0 H -0.4898843005 0.2912483257 0.1697788510 H 0.0677642000 0 H8_0 H -0.4987800662 0.7447614653 0.1322038699 H 0.1201610000 0 C3_0 C 0.1204330717 0.7644144379 0.4449445457 C3 -0.3694294000 2 C7_0 C 0.0404212091 0.4927612535 0.3844320340 C3 -0.1393062000 2 N2_0 N -0.3014117005 1.0968112875 0.2539834773 N -0.4826460000 1 N1_0 N 0.1152758216 0.9415445589 0.4493141715 N 0.6580224000 2 C4_0 C 0.2299699306 0.6890851564 0.5049706420 C3 -0.0094750000 2 C6_0 C 0.1499654802 0.4214340259 0.4428015147 C3 -0.1201610000 2 H7_0 H -0.0317866280 0.4113813770 0.3397577033 H 0.1201610000 0 O0_0 O 0.0192679344 1.0174700172 0.3966916320 O1 -0.3770620000 2 O1_0 O 0.2059389858 1.0192926606 0.5036744513 O1 -0.3770620000 2 C5_0 C 0.2457609143 0.5193451037 0.5040925279 C3 -0.1201610000 2 H4_0 H 0.2991184940 0.7700432985 0.5532726260 H 0.1201610000 0 H6_0 H 0.1600170119 0.2869536425 0.4425776376 H 0.1201610000 0 H5_0 H 0.3305834320 0.4616140335 0.5512111271 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1175 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.2977570703 _cell_length_b 3.8935939177 _cell_length_c 16.2936959265 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.2746144024 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7779240449 0.8346927017 -0.1380243504 S2 -0.0456008000 3 C8_0 C -0.7986584050 1.0011632560 -0.2277500282 C3 0.4517458000 2 C11_0 C -0.8673029392 0.7955883139 -0.0857104335 C3 0.0995224000 2 N0_0 N -0.7511613038 1.0668090831 -0.3039653154 N -0.5066723000 2 C9_0 C -0.8725755285 1.0273775500 -0.2161620905 C3 -0.4854364000 2 C1_0 C -0.8880941259 0.6582215554 0.0019266793 C4 -0.1639421000 3 C10_0 C -0.9108178986 0.9072535105 -0.1354115190 C3 -0.1193350000 2 C2_0 C -0.6808007192 1.1574629479 -0.3210669958 C3 0.4659746000 2 H0_0 H -0.7693747793 1.0384981715 -0.3583023294 H 0.3325750000 0 C0_0 C -0.9041913403 1.1701785962 -0.2779650849 C2 0.5043514000 1 H1_0 H -0.9460962642 0.6223428584 0.0204009245 H 0.0677642000 0 H2_0 H -0.8740838382 0.8334504918 0.0483071685 H 0.0677642000 0 H3_0 H -0.8628397755 0.4103581879 0.0076408812 H 0.0677642000 0 H8_0 H -0.9688243624 0.9028116989 -0.1167636091 H 0.1201610000 0 C3_0 C -0.6386391034 1.1722155120 -0.4063403366 C3 -0.3694294000 2 C7_0 C -0.6461209535 1.2452842810 -0.2565045893 C3 -0.1393062000 2 N2_0 N -0.9288092250 1.2972441242 -0.3295940305 N -0.4826460000 1 N1_0 N -0.6669306600 1.0922610758 -0.4779727671 N 0.6580224000 2 C4_0 C -0.5661159370 1.2633652726 -0.4232412329 C3 -0.0094750000 2 C6_0 C -0.5751509326 1.3405995811 -0.2750137318 C3 -0.1201610000 2 H7_0 H -0.6762982383 1.2477551470 -0.1909719267 H 0.1201610000 0 O0_0 O -0.7327154486 1.0208407871 -0.4662660170 O1 -0.3770620000 2 O1_0 O -0.6264788696 1.0928611694 -0.5501817952 O1 -0.3770620000 2 C5_0 C -0.5339860042 1.3476158394 -0.3587744848 C3 -0.1201610000 2 H4_0 H -0.5366802469 1.2637937288 -0.4889651620 H 0.1201610000 0 H6_0 H -0.5515446784 1.4128799617 -0.2229938476 H 0.1201610000 0 H5_0 H -0.4777759384 1.4186156202 -0.3730613232 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1176 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.2014078442 _cell_length_b 8.1685949433 _cell_length_c 10.9943403874 _cell_angle_alpha 74.4912334368 _cell_angle_beta 78.6263126079 _cell_angle_gamma 93.4108975014 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4749758136 0.0633028614 0.7471275482 S2 -0.0456008000 3 C8_0 C 0.5397027172 0.2800934804 0.7150987562 C3 0.4517458000 2 C11_0 C 0.3344517180 0.0472158192 0.8988755874 C3 0.0995224000 2 N0_0 N 0.6494005190 0.3889235064 0.6028821810 N -0.5066723000 2 C9_0 C 0.4573680612 0.3363836748 0.8214081160 C3 -0.4854364000 2 C1_0 C 0.2226177741 -0.1184726489 0.9803099668 C4 -0.1639421000 3 C10_0 C 0.3414942414 0.2020709370 0.9244761956 C3 -0.1193350000 2 C2_0 C 0.7542348551 0.3600029272 0.4939142054 C3 0.4659746000 2 H0_0 H 0.6599473514 0.5184945730 0.5960571474 H 0.3325750000 0 C0_0 C 0.4889164233 0.5068391945 0.8246347209 C2 0.5043514000 1 H1_0 H 0.0967431929 -0.1462540027 0.9431809933 H 0.0677642000 0 H2_0 H 0.1724115374 -0.1124676401 1.0797630891 H 0.0677642000 0 H3_0 H 0.3078418540 -0.2255961039 0.9813301515 H 0.0677642000 0 H8_0 H 0.2704885086 0.2209842691 1.0157363060 H 0.1201610000 0 C3_0 C 0.8584835627 0.5014225143 0.3894298762 C3 -0.3694294000 2 C7_0 C 0.7717096170 0.1947774304 0.4786133842 C3 -0.1393062000 2 N2_0 N 0.5174629219 0.6487836391 0.8264781604 N -0.4826460000 1 N1_0 N 0.8584843113 0.6754786620 0.3931508909 N 0.6580224000 2 C4_0 C 0.9706001650 0.4740640486 0.2780585994 C3 -0.0094750000 2 C6_0 C 0.8842254760 0.1706136043 0.3688249793 C3 -0.1201610000 2 H7_0 H 0.6994417847 0.0823455620 0.5553355330 H 0.1201610000 0 O0_0 O 0.9587904033 0.7915381102 0.3012909908 O1 -0.3770620000 2 O1_0 O 0.7575816383 0.7091349734 0.4898913837 O1 -0.3770620000 2 C5_0 C 0.9840987964 0.3106754698 0.2673655820 C3 -0.1201610000 2 H4_0 H 1.0467539268 0.5857647049 0.2022289666 H 0.1201610000 0 H6_0 H 0.8956774282 0.0405032285 0.3625238496 H 0.1201610000 0 H5_0 H 1.0752225701 0.2909413206 0.1822500192 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1177 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.4788978972 _cell_length_b 19.5956628904 _cell_length_c 9.1124693582 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6126310542 0.2857018312 0.8885935000 S2 -0.0456008000 3 C8_0 C 0.6408862794 0.3051908274 0.7080867199 C3 0.4517458000 2 C11_0 C 0.6109727818 0.3713684482 0.9406518369 C3 0.0995224000 2 N0_0 N 0.6456151521 0.2612778073 0.5911479060 N -0.5066723000 2 C9_0 C 0.6511972962 0.3760085475 0.6918658741 C3 -0.4854364000 2 C1_0 C 0.5871038339 0.3914031288 1.0943432333 C4 -0.1639421000 3 C10_0 C 0.6334322345 0.4127066665 0.8245194746 C3 -0.1193350000 2 C2_0 C 0.6361721030 0.1917838116 0.5827301444 C3 0.4659746000 2 H0_0 H 0.6469360567 0.2830838183 0.4875860045 H 0.3325750000 0 C0_0 C 0.6738470039 0.4063109904 0.5560700822 C2 0.5043514000 1 H1_0 H 0.5184147619 0.3671259259 1.1325560842 H 0.0677642000 0 H2_0 H 0.5769914644 0.4469104827 1.0990745762 H 0.0677642000 0 H3_0 H 0.6459966040 0.3774481702 1.1718965116 H 0.0677642000 0 H8_0 H 0.6388682005 0.4680051470 0.8335471809 H 0.1201610000 0 C3_0 C 0.6217869218 0.1588170079 0.4436258938 C3 -0.3694294000 2 C7_0 C 0.6411267086 0.1491968287 0.7074590507 C3 -0.1393062000 2 N2_0 N 0.6921404832 0.4304940384 0.4416215334 N -0.4826460000 1 N1_0 N 0.6191195710 0.1954539701 0.3074150823 N 0.6580224000 2 C4_0 C 0.6099263162 0.0877392616 0.4352581895 C3 -0.0094750000 2 C6_0 C 0.6306535072 0.0792203131 0.6960960135 C3 -0.1201610000 2 H7_0 H 0.6576820261 0.1711438317 0.8143055886 H 0.1201610000 0 O0_0 O 0.6320054539 0.2596910193 0.3085382006 O1 -0.3770620000 2 O1_0 O 0.6048870355 0.1640143350 0.1904632558 O1 -0.3770620000 2 C5_0 C 0.6137278047 0.0477285145 0.5598957728 C3 -0.1201610000 2 H4_0 H 0.5986465099 0.0659376281 0.3268444780 H 0.1201610000 0 H6_0 H 0.6388549422 0.0487654019 0.7952312198 H 0.1201610000 0 H5_0 H 0.6059915513 -0.0074894934 0.5520057548 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1178 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.7686529083 _cell_length_b 3.8923071050 _cell_length_c 14.9454966933 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0589598008 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0927864368 1.0717243076 -0.8158109063 S2 -0.0456008000 3 C8_0 C 0.1026259109 0.9432847109 -0.7052397065 C3 0.4517458000 2 C11_0 C 0.0531921152 0.9292069100 -0.8192693590 C3 0.0995224000 2 N0_0 N 0.1313347210 0.9902620365 -0.6516149186 N -0.5066723000 2 C9_0 C 0.0759832802 0.7864890613 -0.6731370952 C3 -0.4854364000 2 C1_0 C 0.0298828587 0.9723454524 -0.9024150840 C4 -0.1639421000 3 C10_0 C 0.0481984124 0.7823551050 -0.7389836611 C3 -0.1193350000 2 C2_0 C 0.1597801557 1.1393112536 -0.6677102876 C3 0.4659746000 2 H0_0 H 0.1322130741 0.9142172381 -0.5847685019 H 0.3325750000 0 C0_0 C 0.0773016257 0.6473424185 -0.5858789465 C2 0.5043514000 1 H1_0 H 0.0384151617 0.8401949185 -0.9600082909 H 0.0677642000 0 H2_0 H 0.0265519115 1.2440980359 -0.9210384699 H 0.0677642000 0 H3_0 H 0.0063536192 0.8660402883 -0.8912522565 H 0.0677642000 0 H8_0 H 0.0254690146 0.6673321037 -0.7263953050 H 0.1201610000 0 C3_0 C 0.1854285229 1.1810253589 -0.5952553526 C3 -0.3694294000 2 C7_0 C 0.1656865519 1.2565107489 -0.7536395609 C3 -0.1393062000 2 N2_0 N 0.0789091392 0.5282569581 -0.5134319496 N -0.4826460000 1 N1_0 N 0.1835664005 1.0536886561 -0.5059603297 N 0.6580224000 2 C4_0 C 0.2143865445 1.3430721217 -0.6099472552 C3 -0.0094750000 2 C6_0 C 0.1944953410 1.4134565941 -0.7666551650 C3 -0.1201610000 2 H7_0 H 0.1478453619 1.2178937751 -0.8121409144 H 0.1201610000 0 O0_0 O 0.2070971685 1.0923622434 -0.4467804753 O1 -0.3770620000 2 O1_0 O 0.1582635310 0.8995383011 -0.4887927209 O1 -0.3770620000 2 C5_0 C 0.2189991404 1.4608453639 -0.6944904422 C3 -0.1201610000 2 H4_0 H 0.2331249756 1.3722417815 -0.5533054008 H 0.1201610000 0 H6_0 H 0.1979666292 1.4993684687 -0.8341681066 H 0.1201610000 0 H5_0 H 0.2415308847 1.5871210425 -0.7044991101 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1179 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.9044331656 _cell_length_b 8.7236698303 _cell_length_c 17.4685152226 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.8497574757 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5083873313 0.4708140602 -0.7099966623 S2 -0.0456008000 3 C8_0 C -0.3976909404 0.6607438970 -0.6995765411 C3 0.4517458000 2 C11_0 C -0.3912618841 0.4209362370 -0.6201957255 C3 0.0995224000 2 N0_0 N -0.4426724882 0.7793731597 -0.7494649992 N -0.5066723000 2 C9_0 C -0.2639681307 0.6820778233 -0.6288868542 C3 -0.4854364000 2 C1_0 C -0.4281623150 0.2601629077 -0.5922918020 C4 -0.1639421000 3 C10_0 C -0.2656122269 0.5449809917 -0.5842781250 C3 -0.1193350000 2 C2_0 C -0.5621287482 0.7812835303 -0.8201818831 C3 0.4659746000 2 H0_0 H -0.3978603935 0.8891635400 -0.7302857554 H 0.3325750000 0 C0_0 C -0.1288870475 0.8225345524 -0.6061671867 C2 0.5043514000 1 H1_0 H -0.3490397347 0.2535361775 -0.5340393686 H 0.0677642000 0 H2_0 H -0.2669452721 0.1805342181 -0.6289778566 H 0.0677642000 0 H3_0 H -0.6936880224 0.2179199871 -0.5905909961 H 0.0677642000 0 H8_0 H -0.1733178807 0.5383513217 -0.5277169259 H 0.1201610000 0 C3_0 C -0.6226838781 0.9236353062 -0.8578053148 C3 -0.3694294000 2 C7_0 C -0.6326182717 0.6458173535 -0.8604035324 C3 -0.1393062000 2 N2_0 N -0.0047810817 0.9373189256 -0.5879677943 N -0.4826460000 1 N1_0 N -0.5572192221 1.0706555322 -0.8250138182 N 0.6580224000 2 C4_0 C -0.7460065294 0.9253678951 -0.9304743671 C3 -0.0094750000 2 C6_0 C -0.7525850067 0.6509864589 -0.9319813450 C3 -0.1201610000 2 H7_0 H -0.5858023283 0.5341652361 -0.8358987707 H 0.1201610000 0 O0_0 O -0.6306071645 1.1896682018 -0.8592819842 O1 -0.3770620000 2 O1_0 O -0.4233669054 1.0754152992 -0.7621611053 O1 -0.3770620000 2 C5_0 C -0.8100106042 0.7910729701 -0.9682480055 C3 -0.1201610000 2 H4_0 H -0.7840755246 1.0370853285 -0.9557713958 H 0.1201610000 0 H6_0 H -0.7980535125 0.5429543880 -0.9604883574 H 0.1201610000 0 H5_0 H -0.8999414106 0.7935014157 -1.0251673488 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1180 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5296806667 _cell_length_b 7.0098231459 _cell_length_c 32.8124176362 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.5266708607 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6756812213 0.8601883478 0.9484615190 S2 -0.0456008000 3 C8_0 C -0.6156146459 0.8274081583 0.9022204397 C3 0.4517458000 2 C11_0 C -0.8246780381 0.9297104607 0.9250404478 C3 0.0995224000 2 N0_0 N -0.4935732425 0.7749499728 0.8961627847 N -0.5066723000 2 C9_0 C -0.7095251351 0.8704130302 0.8696080303 C3 -0.4854364000 2 C1_0 C -0.9287268773 0.9784998518 0.9503767132 C4 -0.1639421000 3 C10_0 C -0.8277313648 0.9277381953 0.8832853714 C3 -0.1193350000 2 C2_0 C -0.3908058531 0.7192143510 0.9229647040 C3 0.4659746000 2 H0_0 H -0.4710777020 0.7767398304 0.8661722881 H 0.3325750000 0 C0_0 C -0.6850794031 0.8589268281 0.8283812103 C2 0.5043514000 1 H1_0 H -0.9037304804 1.1027497369 0.9700936042 H 0.0677642000 0 H2_0 H -0.9505027588 0.8588362061 0.9701518169 H 0.0677642000 0 H3_0 H -1.0161199633 1.0129551210 0.9302451967 H 0.0677642000 0 H8_0 H -0.9125380512 0.9625491887 0.8625480206 H 0.1201610000 0 C3_0 C -0.2697142343 0.6844030560 0.9081568049 C3 -0.3694294000 2 C7_0 C -0.3968834010 0.6922512728 0.9653784982 C3 -0.1393062000 2 N2_0 N -0.6616303135 0.8498166534 0.7943628031 N -0.4826460000 1 N1_0 N -0.2497310524 0.7105985808 0.8659818556 N 0.6580224000 2 C4_0 C -0.1642561363 0.6201737953 0.9347495760 C3 -0.0094750000 2 C6_0 C -0.2920121951 0.6290897710 0.9909978243 C3 -0.1201610000 2 H7_0 H -0.4853188653 0.7178788676 0.9786835807 H 0.1201610000 0 O0_0 O -0.3444514858 0.7431198996 0.8394540067 O1 -0.3770620000 2 O1_0 O -0.1386529882 0.7017114369 0.8562265506 O1 -0.3770620000 2 C5_0 C -0.1753328512 0.5910611509 0.9758260595 C3 -0.1201610000 2 H4_0 H -0.0752020635 0.5915969588 0.9219814612 H 0.1201610000 0 H6_0 H -0.3010009000 0.6084884956 1.0234043849 H 0.1201610000 0 H5_0 H -0.0950839586 0.5382385834 0.9965784097 H 0.1201610000 0 O1_1 O -0.6257670910 0.8240044775 1.0478281407 O1 -0.3770620000 2 N1_1 N -0.5504809701 0.7607783325 1.0765449292 N 0.6580224000 2 O0_1 O -0.4402540774 0.6999861774 1.0707346666 O1 -0.3770620000 2 C3_1 C -0.5882057186 0.7558163660 1.1171927497 C3 -0.3694294000 2 C2_1 C -0.5012438725 0.7079856049 1.1526372317 C3 0.4659746000 2 C4_1 C -0.7166899336 0.7997233327 1.1207833902 C3 -0.0094750000 2 N0_1 N -0.3763672443 0.6659416968 1.1481378975 N -0.5066723000 2 C7_1 C -0.5515872532 0.7069287535 1.1907618695 C3 -0.1393062000 2 C5_1 C -0.7622049110 0.7968318315 1.1585805443 C3 -0.1201610000 2 H4_1 H -0.7780069285 0.8329731371 1.0927313449 H 0.1201610000 0 C8_1 C -0.2708156648 0.6322713263 1.1757126946 C3 0.4517458000 2 H0_1 H -0.3620324430 0.6636261821 1.1173300049 H 0.3325750000 0 C6_1 C -0.6785911262 0.7494855144 1.1935776285 C3 -0.1201610000 2 H7_1 H -0.4911560839 0.6682146696 1.2186461801 H 0.1201610000 0 H5_1 H -0.8620311134 0.8299392250 1.1610022108 H 0.1201610000 0 S0_1 S -0.2588502886 0.6462684243 1.2285269253 S2 -0.0456008000 3 C9_1 C -0.1518725000 0.5832536107 1.1630350241 C3 -0.4854364000 2 H6_1 H -0.7118092214 0.7432998997 1.2238251276 H 0.1201610000 0 C11_1 C -0.0982231549 0.5829769874 1.2340830303 C3 0.0995224000 2 C0_1 C -0.1332276430 0.5690804866 1.1212700964 C2 0.5043514000 1 C10_1 C -0.0552628005 0.5552148822 1.1966682995 C3 -0.1193350000 2 C1_1 C -0.0260041206 0.5642117497 1.2757545999 C4 -0.1639421000 3 N2_1 N -0.1207025773 0.5607569741 1.0862858952 N -0.4826460000 1 H8_1 H 0.0420813117 0.5134430904 1.1926317518 H 0.1201610000 0 H1_1 H -0.0226936234 0.4144837495 1.2859140445 H 0.0677642000 0 H2_1 H -0.0689438977 0.6491194097 1.2987245003 H 0.0677642000 0 H3_1 H 0.0732348269 0.6111070053 1.2751540551 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1181 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8590499724 _cell_length_b 14.9201801235 _cell_length_c 21.3291820758 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.3670240019 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1928048835 0.9047136148 -0.2913012994 S2 -0.0456008000 3 C8_0 C 0.0259837111 0.7986162293 -0.2705757210 C3 0.4517458000 2 C11_0 C 0.2332203200 0.8852935732 -0.3726318305 C3 0.0995224000 2 N0_0 N -0.0337869111 0.7625787083 -0.2094742838 N -0.5066723000 2 C9_0 C 0.0027471808 0.7501789822 -0.3255879632 C3 -0.4854364000 2 C1_0 C 0.3681729376 0.9570186345 -0.4204012194 C4 -0.1639421000 3 C10_0 C 0.1224493190 0.8004387541 -0.3832376284 C3 -0.1193350000 2 C2_0 C -0.1741583866 0.8029774633 -0.1519661678 C3 0.4659746000 2 H0_0 H 0.0488183441 0.6977604703 -0.2041248407 H 0.3325750000 0 C0_0 C -0.1315525836 0.6618759635 -0.3234046434 C2 0.5043514000 1 H1_0 H 0.1494606662 0.9898161464 -0.4369521280 H 0.0677642000 0 H2_0 H 0.5468318894 0.9277152107 -0.4625392077 H 0.0677642000 0 H3_0 H 0.5140262392 1.0089624886 -0.4005379561 H 0.0677642000 0 H8_0 H 0.1195026149 0.7751981728 -0.4309289896 H 0.1201610000 0 C3_0 C -0.1632752410 0.7597706593 -0.0924770463 C3 -0.3694294000 2 C7_0 C -0.3396417063 0.8879713161 -0.1480847069 C3 -0.1393062000 2 N2_0 N -0.2475803564 0.5892029604 -0.3219846021 N -0.4826460000 1 N1_0 N 0.0122905172 0.6758090106 -0.0899191366 N 0.6580224000 2 C4_0 C -0.3179680952 0.8001404843 -0.0333833438 C3 -0.0094750000 2 C6_0 C -0.4913028026 0.9262221013 -0.0895064506 C3 -0.1201610000 2 H7_0 H -0.3557738634 0.9236328971 -0.1918702031 H 0.1201610000 0 O0_0 O 0.0509574343 0.6466807002 -0.0369672280 O1 -0.3770620000 2 O1_0 O 0.1299744994 0.6328792863 -0.1414795818 O1 -0.3770620000 2 C5_0 C -0.4836115525 0.8823455346 -0.0314293790 C3 -0.1201610000 2 H4_0 H -0.3050734170 0.7638927666 0.0102315001 H 0.1201610000 0 H6_0 H -0.6238834692 0.9906421161 -0.0899122526 H 0.1201610000 0 H5_0 H -0.6094092114 0.9121243140 0.0145426389 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1182 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6195756801 _cell_length_b 8.4023041388 _cell_length_c 21.5110335960 _cell_angle_alpha 90.3704683726 _cell_angle_beta 97.8103758409 _cell_angle_gamma 62.3737498279 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2140562349 0.5204942914 0.4103278921 S2 -0.0456008000 3 C8_0 C 0.1237353740 0.3658821140 0.4035825720 C3 0.4517458000 2 C11_0 C 0.1007498456 0.6184176580 0.3351904649 C3 0.0995224000 2 N0_0 N 0.1589769141 0.2329391805 0.4475214449 N -0.5066723000 2 C9_0 C 0.0074053696 0.3918487904 0.3443633042 C3 -0.4854364000 2 C1_0 C 0.1274889528 0.7696188767 0.3101985221 C4 -0.1639421000 3 C10_0 C -0.0030289765 0.5354506233 0.3062528608 C3 -0.1193350000 2 C2_0 C 0.2502928836 0.1962878698 0.5088341810 C3 0.4659746000 2 H0_0 H 0.1196522603 0.1346486446 0.4326530088 H 0.3325750000 0 C0_0 C -0.0972078708 0.2940231725 0.3260767952 C2 0.5043514000 1 H1_0 H 0.1555815513 0.8464088647 0.3480778627 H 0.0677642000 0 H2_0 H -0.0079261877 0.8640305174 0.2790519919 H 0.0677642000 0 H3_0 H 0.2526663871 0.7214816961 0.2828646845 H 0.0677642000 0 H8_0 H -0.0869074704 0.5751772142 0.2589837115 H 0.1201610000 0 C3_0 C 0.2915672214 0.0324234631 0.5423176585 C3 -0.3694294000 2 C7_0 C 0.3075905658 0.3141940233 0.5423813660 C3 -0.1393062000 2 N2_0 N -0.1880644444 0.2163848783 0.3101502620 N -0.4826460000 1 N1_0 N 0.2473104175 -0.1017844179 0.5134160798 N 0.6580224000 2 C4_0 C 0.3814230375 -0.0052707433 0.6056670203 C3 -0.0094750000 2 C6_0 C 0.3984702568 0.2727837471 0.6044822941 C3 -0.1201610000 2 H7_0 H 0.2771127620 0.4421270012 0.5201022769 H 0.1201610000 0 O0_0 O 0.1580734330 -0.0713141872 0.4570622569 O1 -0.3770620000 2 O1_0 O 0.2976316480 -0.2459697933 0.5435668385 O1 -0.3770620000 2 C5_0 C 0.4359794268 0.1129428545 0.6368754986 C3 -0.1201610000 2 H4_0 H 0.4034564188 -0.1289813925 0.6290118763 H 0.1201610000 0 H6_0 H 0.4383755677 0.3689383646 0.6283298991 H 0.1201610000 0 H5_0 H 0.5054094928 0.0834791134 0.6859910623 H 0.1201610000 0 H3_1 H 0.2879299994 0.4003285994 0.2149872037 H 0.0677642000 0 C1_1 C 0.3772022122 0.2532614909 0.2165651129 C4 -0.1639421000 3 C11_1 C 0.4750026308 0.1931677399 0.1591768949 C3 0.0995224000 2 H1_1 H 0.4921356641 0.2118281987 0.2583727123 H 0.0677642000 0 H2_1 H 0.2767015937 0.1948336656 0.2216246525 H 0.0677642000 0 S0_1 S 0.3616201646 0.3204248373 0.0885287385 S2 -0.0456008000 3 C10_1 C 0.6493480511 0.0438410247 0.1518441574 C3 -0.1193350000 2 C8_1 C 0.5480219624 0.1754559616 0.0481236191 C3 0.4517458000 2 C9_1 C 0.6931034939 0.0304218586 0.0889172501 C3 -0.4854364000 2 H8_1 H 0.7464888122 -0.0543266070 0.1901259001 H 0.1201610000 0 N0_1 N 0.5598728122 0.1917672176 -0.0142999321 N -0.5066723000 2 C0_1 C 0.8610002109 -0.1112456257 0.0683257216 C2 0.5043514000 1 C2_1 C 0.4439600228 0.3266737175 -0.0598836079 C3 0.4659746000 2 H0_1 H 0.6779396478 0.0874646883 -0.0317257748 H 0.3325750000 0 N2_1 N 0.9974974442 -0.2285087017 0.0496179399 N -0.4826460000 1 C3_1 C 0.4873201507 0.3081559799 -0.1232368954 C3 -0.3694294000 2 C7_1 C 0.2782996044 0.4881464923 -0.0480076758 C3 -0.1393062000 2 N1_1 N 0.6465891030 0.1492861982 -0.1424307194 N 0.6580224000 2 C4_1 C 0.3716993983 0.4478902455 -0.1699735451 C3 -0.0094750000 2 C6_1 C 0.1653394216 0.6227729562 -0.0948672947 C3 -0.1201610000 2 H7_1 H 0.2357715414 0.5126728515 -0.0012995024 H 0.1201610000 0 O0_1 O 0.7594874161 0.0218942761 -0.1018798484 O1 -0.3770620000 2 O1_1 O 0.6701634254 0.1376643031 -0.1989525835 O1 -0.3770620000 2 C5_1 C 0.2116987707 0.6043762144 -0.1563669518 C3 -0.1201610000 2 H4_1 H 0.4143645578 0.4287875478 -0.2167631450 H 0.1201610000 0 H6_1 H 0.0397941782 0.7453880828 -0.0833650106 H 0.1201610000 0 H5_1 H 0.1256524614 0.7133552081 -0.1924339538 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1183 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.3664697667 _cell_length_b 7.5256764953 _cell_length_c 20.9355930685 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.3667470611 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0444546052 0.2069638319 0.1257075403 S2 -0.0456008000 3 C8_0 C -0.1101259210 0.2931445669 0.0758445999 C3 0.4517458000 2 C11_0 C -0.1308912184 0.2134987511 0.1950601935 C3 0.0995224000 2 N0_0 N -0.0858958160 0.3278439341 0.0102399476 N -0.5066723000 2 C9_0 C -0.1961687947 0.3279626411 0.1128602983 C3 -0.4854364000 2 C1_0 C -0.1171269598 0.1524411960 0.2599203721 C4 -0.1639421000 3 C10_0 C -0.2067369062 0.2800324306 0.1800539144 C3 -0.1193350000 2 C2_0 C -0.0108849326 0.2888875684 -0.0364110538 C3 0.4659746000 2 H0_0 H -0.1335492852 0.3893348532 -0.0103851026 H 0.3325750000 0 C0_0 C -0.2633301224 0.4076537658 0.0864240883 C2 0.5043514000 1 H1_0 H -0.0804100482 0.0262231899 0.2565096510 H 0.0677642000 0 H2_0 H -0.1819142034 0.1324645787 0.2935145193 H 0.0677642000 0 H3_0 H -0.0807927899 0.2520879081 0.2824069182 H 0.0677642000 0 H8_0 H -0.2698781782 0.2925073046 0.2152966345 H 0.1201610000 0 C3_0 C -0.0084457335 0.3264273651 -0.1040257181 C3 -0.3694294000 2 C7_0 C 0.0662875795 0.2119934451 -0.0217536429 C3 -0.1393062000 2 N2_0 N -0.3190241192 0.4767693106 0.0649771065 N -0.4826460000 1 N1_0 N -0.0823063411 0.4043746284 -0.1255023972 N 0.6580224000 2 C4_0 C 0.0679717579 0.2885337042 -0.1527995419 C3 -0.0094750000 2 C6_0 C 0.1411717864 0.1774344706 -0.0702785320 C3 -0.1201610000 2 H7_0 H 0.0689552524 0.1782986162 0.0282746932 H 0.1201610000 0 O0_0 O -0.0806668101 0.4124562910 -0.1852485608 O1 -0.3770620000 2 O1_0 O -0.1475690287 0.4658751471 -0.0833992754 O1 -0.3770620000 2 C5_0 C 0.1425177857 0.2155659006 -0.1361712642 C3 -0.1201610000 2 H4_0 H 0.0663879313 0.3212812809 -0.2031937588 H 0.1201610000 0 H6_0 H 0.1994352242 0.1189995691 -0.0567016691 H 0.1201610000 0 H5_0 H 0.2019076152 0.1857307943 -0.1735625731 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1184 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.4863800083 _cell_length_b 20.1887741112 _cell_length_c 7.3731769401 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.7728040485 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1344800015 0.0447631065 -0.0141261623 S2 -0.0456008000 3 C8_0 C 0.0732991607 0.0526943560 -0.1528212171 C3 0.4517458000 2 C11_0 C -0.1283707428 -0.0410190271 -0.0256199848 C3 0.0995224000 2 N0_0 N 0.1604264987 0.1116051659 -0.1917027189 N -0.5066723000 2 C9_0 C 0.1440041212 -0.0100131341 -0.2053403986 C3 -0.4854364000 2 C1_0 C -0.2828775871 -0.0806228350 0.0610159805 C4 -0.1639421000 3 C10_0 C 0.0281207761 -0.0626731427 -0.1300088460 C3 -0.1193350000 2 C2_0 C 0.1040815701 0.1739255106 -0.2136005227 C3 0.4659746000 2 H0_0 H 0.2842562517 0.1113721718 -0.2002284404 H 0.3325750000 0 C0_0 C 0.3078742665 -0.0208397136 -0.3303964812 C2 0.5043514000 1 H1_0 H -0.3758922154 -0.0698591435 -0.0091982757 H 0.0677642000 0 H2_0 H -0.3431242897 -0.0700588199 0.2145831459 H 0.0677642000 0 H3_0 H -0.2527145950 -0.1334891229 0.0439069652 H 0.0677642000 0 H8_0 H 0.0586282699 -0.1147899928 -0.1592249620 H 0.1201610000 0 C3_0 C 0.2086870092 0.2310609197 -0.2344034177 C3 -0.3694294000 2 C7_0 C -0.0581867787 0.1851110096 -0.2205628646 C3 -0.1393062000 2 N2_0 N 0.4411653951 -0.0321744797 -0.4384398747 N -0.4826460000 1 N1_0 N 0.3767704001 0.2271854432 -0.2322279564 N 0.6580224000 2 C4_0 C 0.1499101129 0.2943174908 -0.2599102897 C3 -0.0094750000 2 C6_0 C -0.1138115955 0.2477631767 -0.2459608335 C3 -0.1201610000 2 H7_0 H -0.1410436925 0.1431476020 -0.2088835560 H 0.1201610000 0 O0_0 O 0.4610335218 0.2789720618 -0.2492885412 O1 -0.3770620000 2 O1_0 O 0.4363840228 0.1713827426 -0.2121960008 O1 -0.3770620000 2 C5_0 C -0.0096733661 0.3032762545 -0.2655587407 C3 -0.1201610000 2 H4_0 H 0.2352073140 0.3357265609 -0.2765421300 H 0.1201610000 0 H6_0 H -0.2403516780 0.2532561268 -0.2510122797 H 0.1201610000 0 H5_0 H -0.0514191692 0.3525220013 -0.2891637108 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1185 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.9448880174 _cell_length_b 12.6755828358 _cell_length_c 13.7208028461 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1137608298 0.0468230548 0.4596975006 S2 -0.0456008000 3 C8_0 C 0.1208937441 0.1452721568 0.5467425410 C3 0.4517458000 2 C11_0 C 0.1099961332 -0.0536029229 0.5463454816 C3 0.0995224000 2 N0_0 N 0.1199896342 0.2521698987 0.5317806997 N -0.5066723000 2 C9_0 C 0.1236901794 0.1003093148 0.6402364483 C3 -0.4854364000 2 C1_0 C 0.0964882667 -0.1654601335 0.5137639883 C4 -0.1639421000 3 C10_0 C 0.1156817233 -0.0123480964 0.6384351566 C3 -0.1193350000 2 C2_0 C 0.1227059623 0.3124541440 0.4489148145 C3 0.4659746000 2 H0_0 H 0.1122476143 0.2993462930 0.5936520576 H 0.3325750000 0 C0_0 C 0.1353279557 0.1641353582 0.7241935990 C2 0.5043514000 1 H1_0 H -0.0391812589 -0.1794608018 0.4744634638 H 0.0677642000 0 H2_0 H 0.0960029120 -0.2176880533 0.5773864088 H 0.0677642000 0 H3_0 H 0.2152489995 -0.1874263715 0.4648261494 H 0.0677642000 0 H8_0 H 0.1091610374 -0.0602468374 0.7041650578 H 0.1201610000 0 C3_0 C 0.1193899231 0.4254877239 0.4562976968 C3 -0.3694294000 2 C7_0 C 0.1316137543 0.2694877651 0.3540527888 C3 -0.1393062000 2 N2_0 N 0.1479291051 0.2220875847 0.7904250630 N -0.4826460000 1 N1_0 N 0.1140360857 0.4794150607 0.5482192596 N 0.6580224000 2 C4_0 C 0.1249580801 0.4890260911 0.3724644278 C3 -0.0094750000 2 C6_0 C 0.1359671895 0.3336881476 0.2724254788 C3 -0.1201610000 2 H7_0 H 0.1371378306 0.1844780580 0.3442066195 H 0.1201610000 0 O0_0 O 0.0976334182 0.4258691721 0.6261791683 O1 -0.3770620000 2 O1_0 O 0.1263973430 0.5771993355 0.5504167006 O1 -0.3770620000 2 C5_0 C 0.1320433207 0.4439382037 0.2809486850 C3 -0.1201610000 2 H4_0 H 0.1259842211 0.5742108788 0.3821173195 H 0.1201610000 0 H6_0 H 0.1445247208 0.2974834442 0.2005302205 H 0.1201610000 0 H5_0 H 0.1409757587 0.4937179949 0.2166394998 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1186 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.4883077322 _cell_length_b 8.2309119414 _cell_length_c 13.6106693233 _cell_angle_alpha 85.2944160427 _cell_angle_beta 93.1041979593 _cell_angle_gamma 78.9116713569 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0381344437 0.7115033938 0.8267727779 S2 -0.0456008000 3 C8_0 C 0.0900126406 0.9094812802 0.7966314986 C3 0.4517458000 2 C11_0 C -0.1952950587 0.7806804967 0.9038913217 C3 0.0995224000 2 N0_0 N 0.2568628675 0.9544096428 0.7336454304 N -0.5066723000 2 C9_0 C -0.0705132005 1.0254514782 0.8455141757 C3 -0.4854364000 2 C1_0 C -0.3221250191 0.6598393590 0.9584427069 C4 -0.1639421000 3 C10_0 C -0.2309854570 0.9495423977 0.9055104879 C3 -0.1193350000 2 C2_0 C 0.4278519909 0.8631314096 0.6796158341 C3 0.4659746000 2 H0_0 H 0.2669390817 1.0794190052 0.7257055725 H 0.3325750000 0 C0_0 C -0.0699215069 1.1970154844 0.8361176797 C2 0.5043514000 1 H1_0 H -0.5023668111 0.7242088319 0.9803772545 H 0.0677642000 0 H2_0 H -0.2102861847 0.6010795837 1.0261422441 H 0.0677642000 0 H3_0 H -0.3547206836 0.5610527800 0.9129555643 H 0.0677642000 0 H8_0 H -0.3688206959 1.0209167680 0.9478172764 H 0.1201610000 0 C3_0 C 0.5995278699 0.9426711389 0.6271360096 C3 -0.3694294000 2 C7_0 C 0.4472247654 0.6908496774 0.6721767609 C3 -0.1393062000 2 N2_0 N -0.0662474523 1.3393119448 0.8285934025 N -0.4826460000 1 N1_0 N 0.6037320491 1.1160754053 0.6290006680 N 0.6580224000 2 C4_0 C 0.7760632578 0.8511472172 0.5714457999 C3 -0.0094750000 2 C6_0 C 0.6228524509 0.6028914787 0.6169889751 C3 -0.1201610000 2 H7_0 H 0.3206042682 0.6240081188 0.7093907185 H 0.1201610000 0 O0_0 O 0.4402524646 1.2073671398 0.6732538958 O1 -0.3770620000 2 O1_0 O 0.7684268686 1.1744427752 0.5867261842 O1 -0.3770620000 2 C5_0 C 0.7886330124 0.6832162562 0.5659824404 C3 -0.1201610000 2 H4_0 H 0.9025707453 0.9154306699 0.5325023561 H 0.1201610000 0 H6_0 H 0.6310451389 0.4700040356 0.6140133152 H 0.1201610000 0 H5_0 H 0.9260989738 0.6159247089 0.5217167394 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1187 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8583313515 _cell_length_b 20.6789547002 _cell_length_c 15.1102090129 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.6284900344 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0012024322 0.8495063375 0.6680473898 S2 -0.0456008000 3 C8_0 C 0.0905410776 0.8364142065 0.5603522352 C3 0.4517458000 2 C11_0 C 0.1055260516 0.9310456175 0.6643787679 C3 0.0995224000 2 N0_0 N 0.0306397989 0.7795538226 0.5127475427 N -0.5066723000 2 C9_0 C 0.1971513456 0.8937658417 0.5233624507 C3 -0.4854364000 2 C1_0 C 0.0830174768 0.9745458150 0.7420448339 C4 -0.1639421000 3 C10_0 C 0.2030845306 0.9472048212 0.5833453832 C3 -0.1193350000 2 C2_0 C 0.1049194426 0.7173515389 0.5402231441 C3 0.4659746000 2 H0_0 H -0.0802768157 0.7823651881 0.4468257804 H 0.3325750000 0 C0_0 C 0.3049390560 0.8961446875 0.4378130646 C2 0.5043514000 1 H1_0 H 0.2282803729 0.9548545077 0.8035404642 H 0.0677642000 0 H2_0 H -0.1892990470 0.9812264065 0.7537588738 H 0.0677642000 0 H3_0 H 0.1881168270 1.0221655432 0.7278603529 H 0.0677642000 0 H8_0 H 0.2842639225 0.9957336089 0.5678581372 H 0.1201610000 0 C3_0 C -0.0029007617 0.6637363438 0.4832232532 C3 -0.3694294000 2 C7_0 C 0.2925812330 0.7030179508 0.6248232953 C3 -0.1393062000 2 N2_0 N 0.4047250862 0.8977873593 0.3679648252 N -0.4826460000 1 N1_0 N -0.2078441037 0.6717494645 0.3975291591 N 0.6580224000 2 C4_0 C 0.0837116059 0.6000453935 0.5104276313 C3 -0.0094750000 2 C6_0 C 0.3733428602 0.6400226016 0.6505256661 C3 -0.1201610000 2 H7_0 H 0.3791656897 0.7424716734 0.6702304746 H 0.1201610000 0 O0_0 O -0.2674522668 0.7280063917 0.3663132413 O1 -0.3770620000 2 O1_0 O -0.3268162600 0.6227646773 0.3557161287 O1 -0.3770620000 2 C5_0 C 0.2715569749 0.5879450987 0.5929538927 C3 -0.1201610000 2 H4_0 H -0.0018707277 0.5613056582 0.4639933698 H 0.1201610000 0 H6_0 H 0.5160734557 0.6311286562 0.7165486653 H 0.1201610000 0 H5_0 H 0.3407803494 0.5385731284 0.6132397148 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1188 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 14.5687965786 _cell_length_b 21.1842417202 _cell_length_c 3.9289641042 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5661345416 0.2958869372 0.3667745852 S2 -0.0456008000 3 C8_0 C 0.6718102974 0.2728314049 0.5225224674 C3 0.4517458000 2 C11_0 C 0.5924572453 0.3755922438 0.3989333949 C3 0.0995224000 2 N0_0 N 0.7021410709 0.2121890263 0.5738645892 N -0.5066723000 2 C9_0 C 0.7251246516 0.3260802703 0.6014964996 C3 -0.4854364000 2 C1_0 C 0.5240955554 0.4237514359 0.2898480896 C4 -0.1639421000 3 C10_0 C 0.6788221439 0.3839781584 0.5285927396 C3 -0.1193350000 2 C2_0 C 0.6648096783 0.1549566445 0.4897879036 C3 0.4659746000 2 H0_0 H 0.7657467320 0.2069131465 0.6891238001 H 0.3325750000 0 C0_0 C 0.8141381478 0.3218783570 0.7407368529 C2 0.5043514000 1 H1_0 H 0.4645257168 0.4253417556 0.4611417195 H 0.0677642000 0 H2_0 H 0.4971917924 0.4137616351 0.0349348465 H 0.0677642000 0 H3_0 H 0.5563062452 0.4704581749 0.2883482147 H 0.0677642000 0 H8_0 H 0.7088270075 0.4303884561 0.5699847133 H 0.1201610000 0 C3_0 C 0.7117695346 0.0975771850 0.5764284296 C3 -0.3694294000 2 C7_0 C 0.5799921300 0.1483971792 0.3185368384 C3 -0.1393062000 2 N2_0 N 0.8876381960 0.3179251539 0.8600055305 N -0.4826460000 1 N1_0 N 0.7953813221 0.0968781135 0.7669775358 N 0.6580224000 2 C4_0 C 0.6760405727 0.0384389914 0.4818550229 C3 -0.0094750000 2 C6_0 C 0.5459054252 0.0897836747 0.2307330717 C3 -0.1201610000 2 H7_0 H 0.5392426062 0.1893330217 0.2484115378 H 0.1201610000 0 O0_0 O 0.8279731745 0.0452038472 0.8611511490 O1 -0.3770620000 2 O1_0 O 0.8348246243 0.1485758656 0.8396920448 O1 -0.3770620000 2 C5_0 C 0.5941654110 0.0341420562 0.3067628690 C3 -0.1201610000 2 H4_0 H 0.7154713608 -0.0032221907 0.5508656540 H 0.1201610000 0 H6_0 H 0.4805525292 0.0883427727 0.0963116397 H 0.1201610000 0 H5_0 H 0.5676523316 -0.0116237225 0.2277800094 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1189 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4296793123 _cell_length_b 12.7778874476 _cell_length_c 17.2869521016 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.6123017967 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5073323526 0.1958092777 -0.9056991519 S2 -0.0456008000 3 C8_0 C -0.4585298348 0.2923172400 -0.8340792891 C3 0.4517458000 2 C11_0 C -0.4302163783 0.0975493092 -0.8425872816 C3 0.0995224000 2 N0_0 N -0.4796582467 0.3978291252 -0.8439288443 N -0.5066723000 2 C9_0 C -0.3840615802 0.2482251717 -0.7635632128 C3 -0.4854364000 2 C1_0 C -0.4369983182 -0.0125411559 -0.8722668160 C4 -0.1639421000 3 C10_0 C -0.3685576659 0.1377219476 -0.7697089068 C3 -0.1193350000 2 C2_0 C -0.5580173498 0.4529451884 -0.9043224696 C3 0.4659746000 2 H0_0 H -0.4213240169 0.4472615473 -0.8038562781 H 0.3325750000 0 C0_0 C -0.3313082529 0.3099846056 -0.6955590068 C2 0.5043514000 1 H1_0 H -0.3945033333 -0.0210607265 -0.9220049132 H 0.0677642000 0 H2_0 H -0.5311308174 -0.0407858309 -0.8929131636 H 0.0677642000 0 H3_0 H -0.3887844607 -0.0644011702 -0.8236048748 H 0.0677642000 0 H8_0 H -0.3107463121 0.0919205230 -0.7211811036 H 0.1201610000 0 C3_0 C -0.5452365681 0.5639334102 -0.9103985046 C3 -0.3694294000 2 C7_0 C -0.6530156656 0.4050782716 -0.9632810254 C3 -0.1393062000 2 N2_0 N -0.2898322711 0.3645906425 -0.6405952006 N -0.4826460000 1 N1_0 N -0.4493576696 0.6219435398 -0.8568400586 N 0.6580224000 2 C4_0 C -0.6243312036 0.6210888787 -0.9721659702 C3 -0.0094750000 2 C6_0 C -0.7287516492 0.4627340544 -1.0244279894 C3 -0.1201610000 2 H7_0 H -0.6684413094 0.3213999024 -0.9600602210 H 0.1201610000 0 O0_0 O -0.3820858880 0.5768015952 -0.7957134168 O1 -0.3770620000 2 O1_0 O -0.4340307175 0.7154878260 -0.8720828760 O1 -0.3770620000 2 C5_0 C -0.7150931957 0.5714908360 -1.0294129621 C3 -0.1201610000 2 H4_0 H -0.6100160861 0.7051038732 -0.9733324147 H 0.1201610000 0 H6_0 H -0.8003781931 0.4230268571 -1.0692685694 H 0.1201610000 0 H5_0 H -0.7756426027 0.6150417190 -1.0780656287 H 0.1201610000 0 S0_1 S -0.8358391599 0.1632845611 -0.9090744000 S2 -0.0456008000 3 C8_1 C -0.9286746602 0.2015155922 -1.0010969636 C3 0.4517458000 2 C11_1 C -0.8582820368 0.2797800196 -0.8627733509 C3 0.0995224000 2 N0_1 N -0.9546731229 0.1470581436 -1.0718234921 N -0.5066723000 2 C9_1 C -0.9756336137 0.3019598290 -0.9949419784 C3 -0.4854364000 2 C1_1 C -0.7968231906 0.2979367599 -0.7762715218 C4 -0.1639421000 3 C10_1 C -0.9348151094 0.3447278029 -0.9159640061 C3 -0.1193350000 2 C2_1 C -0.9232673762 0.0486647792 -1.0907993426 C3 0.4659746000 2 H0_1 H -1.0099576688 0.1841467458 -1.1218441710 H 0.3325750000 0 C0_1 C -1.0527003178 0.3532555893 -1.0614118156 C2 0.5043514000 1 H1_1 H -0.6985852464 0.2837047791 -0.7617199803 H 0.0677642000 0 H2_1 H -0.8317299676 0.2460427648 -0.7368482802 H 0.0677642000 0 H3_1 H -0.8119101617 0.3793632084 -0.7611779291 H 0.0677642000 0 H8_1 H -0.9600235317 0.4220670900 -0.8997390001 H 0.1201610000 0 C3_1 C -0.9667411196 0.0104734974 -1.1716086105 C3 -0.3694294000 2 C7_1 C -0.8502926436 -0.0203320088 -1.0341106345 C3 -0.1393062000 2 N2_1 N -1.1154887038 0.3949353381 -1.1178462447 N -0.4826460000 1 N1_1 N -1.0457260474 0.0705452528 -1.2345848820 N 0.6580224000 2 C4_1 C -0.9348843116 -0.0896869066 -1.1925759245 C3 -0.0094750000 2 C6_1 C -0.8210562006 -0.1192240292 -1.0560908114 C3 -0.1201610000 2 H7_1 H -0.8169866705 0.0015613047 -0.9712208987 H 0.1201610000 0 O0_1 O -1.0676805647 0.1651467369 -1.2216052678 O1 -0.3770620000 2 O1_1 O -1.0909337382 0.0289215522 -1.3010992226 O1 -0.3770620000 2 C5_1 C -0.8619234257 -0.1544237855 -1.1356808909 C3 -0.1201610000 2 H4_1 H -0.9677835761 -0.1138833659 -1.2549276241 H 0.1201610000 0 H6_1 H -0.7658261102 -0.1689645483 -1.0090794293 H 0.1201610000 0 H5_1 H -0.8386165007 -0.2315844697 -1.1535766742 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1190 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 9.6230228360 _cell_length_b 8.1885550220 _cell_length_c 7.7431267658 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.6868224586 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7106882263 0.1654226525 0.2449522079 S2 -0.0456008000 3 C8_0 C -0.7495266187 0.3682362498 0.2165959627 C3 0.4517458000 2 C11_0 C -0.5525037599 0.2122169108 0.3084961600 C3 0.0995224000 2 N0_0 N -0.8660508622 0.4300140017 0.1630403920 N -0.5066723000 2 C9_0 C -0.6433711814 0.4689378059 0.2587500437 C3 -0.4854364000 2 C1_0 C -0.4599367770 0.0816933626 0.3567281186 C4 -0.1639421000 3 C10_0 C -0.5321947155 0.3775470133 0.3092791852 C3 -0.1193350000 2 C2_0 C -0.9755968688 0.3560662460 0.1055221924 C3 0.4659746000 2 H0_0 H -0.8733195620 0.5562023968 0.1568830698 H 0.3325750000 0 C0_0 C -0.6506224445 0.6406365677 0.2568245615 C2 0.5043514000 1 H1_0 H -0.3680440472 0.1384820324 0.3957074393 H 0.0677642000 0 H2_0 H -0.4214848595 -0.0024578950 0.2462654728 H 0.0677642000 0 H3_0 H -0.5182369381 0.0082792766 0.4675456409 H 0.0677642000 0 H8_0 H -0.4404411380 0.4337227056 0.3462926859 H 0.1201610000 0 C3_0 C -1.0859855818 0.4535696623 0.0584173641 C3 -0.3694294000 2 C7_0 C -0.9876390615 0.1849542456 0.0891185594 C3 -0.1393062000 2 N2_0 N -0.6600664227 0.7832587352 0.2582886243 N -0.4826460000 1 N1_0 N -1.0860642981 0.6285103170 0.0635849415 N 0.6580224000 2 C4_0 C -1.1998711728 0.3795388301 0.0007750519 C3 -0.0094750000 2 C6_0 C -1.0994124791 0.1150483967 0.0292298084 C3 -0.1201610000 2 H7_0 H -0.9064782403 0.1047680724 0.1205100031 H 0.1201610000 0 O0_0 O -0.9814119642 0.7032060223 0.1024010114 O1 -0.3770620000 2 O1_0 O -1.1892926900 0.7048516887 0.0287707788 O1 -0.3770620000 2 C5_0 C -1.2069103629 0.2123085278 -0.0153747687 C3 -0.1201610000 2 H4_0 H -1.2808010913 0.4593165983 -0.0316961888 H 0.1201610000 0 H6_0 H -1.1034258171 -0.0175273659 0.0179941242 H 0.1201610000 0 H5_0 H -1.2946051011 0.1572687737 -0.0627966130 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1191 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 13.3710343701 _cell_length_b 23.1441212082 _cell_length_c 3.8893044406 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7202541472 0.6262126927 0.8484662386 S2 -0.0456008000 3 C8_0 C 0.8384151259 0.6414263985 0.6961063481 C3 0.4517458000 2 C11_0 C 0.7353350999 0.5523501175 0.7928843795 C3 0.0995224000 2 N0_0 N 0.8797705701 0.6952173747 0.6549810020 N -0.5066723000 2 C9_0 C 0.8878421000 0.5900276457 0.6059184403 C3 -0.4854364000 2 C1_0 C 0.6528373130 0.5120364977 0.8899797378 C4 -0.1639421000 3 C10_0 C 0.8279437197 0.5398291166 0.6629144540 C3 -0.1193350000 2 C2_0 C 0.8429697865 0.7493966253 0.7205095688 C3 0.4659746000 2 H0_0 H 0.9498567338 0.6972689646 0.5414205506 H 0.3325750000 0 C0_0 C 0.9851431408 0.5891283507 0.4671766642 C2 0.5043514000 1 H1_0 H 0.5818773590 0.5232414144 0.7627641090 H 0.0677642000 0 H2_0 H 0.6390452814 0.5124534654 1.1687628685 H 0.0677642000 0 H3_0 H 0.6732163592 0.4678565026 0.8155178014 H 0.0677642000 0 H8_0 H 0.8545463148 0.4960889412 0.6150719497 H 0.1201610000 0 C3_0 C 0.8985867514 0.7995354167 0.6174566143 C3 -0.3694294000 2 C7_0 C 0.7504570364 0.7595118970 0.8858077663 C3 -0.1393062000 2 N2_0 N 1.0656928441 0.5891089995 0.3485720370 N -0.4826460000 1 N1_0 N 0.9912218175 0.7961133943 0.4337268134 N 0.6580224000 2 C4_0 C 0.8616022304 0.8554013367 0.6805110856 C3 -0.0094750000 2 C6_0 C 0.7149214639 0.8148592399 0.9402197524 C3 -0.1201610000 2 H7_0 H 0.7050208042 0.7237417959 0.9774990286 H 0.1201610000 0 O0_0 O 1.0302912610 0.7469035507 0.3775014738 O1 -0.3770620000 2 O1_0 O 1.0315714507 0.8412742702 0.3277606416 O1 -0.3770620000 2 C5_0 C 0.7702837115 0.8634460208 0.8381350161 C3 -0.1201610000 2 H4_0 H 0.9077055998 0.8914437237 0.5972096699 H 0.1201610000 0 H6_0 H 0.6433883723 0.8205726619 1.0690163275 H 0.1201610000 0 H5_0 H 0.7402822236 0.9065336426 0.8813749313 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1192 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.4829335515 _cell_length_b 16.0457081380 _cell_length_c 20.0951395415 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8525760067 0.3429204869 0.1727236757 S2 -0.0456008000 3 C8_0 C 0.8068386199 0.4469470691 0.1868916035 C3 0.4517458000 2 C11_0 C 0.9033356843 0.3598404889 0.0892967164 C3 0.0995224000 2 N0_0 N 0.7621807136 0.4836028035 0.2463096511 N -0.5066723000 2 C9_0 C 0.8310828277 0.4930517049 0.1282278912 C3 -0.4854364000 2 C1_0 C 0.9557410898 0.2899232477 0.0447562858 C4 -0.1639421000 3 C10_0 C 0.8850463701 0.4422475949 0.0735325445 C3 -0.1193350000 2 C2_0 C 0.7056828078 0.4505376183 0.3056584688 C3 0.4659746000 2 H0_0 H 0.7726862036 0.5480157184 0.2490401975 H 0.3325750000 0 C0_0 C 0.8062458095 0.5799537349 0.1253847967 C2 0.5043514000 1 H1_0 H 0.8433287314 0.2469391674 0.0372352151 H 0.0677642000 0 H2_0 H 1.0665260739 0.2532993132 0.0655955093 H 0.0677642000 0 H3_0 H 0.9965070249 0.3150332467 -0.0036851295 H 0.0677642000 0 H8_0 H 0.9057158194 0.4660504821 0.0235358110 H 0.1201610000 0 C3_0 C 0.6867954788 0.5032750749 0.3627922138 C3 -0.3694294000 2 C7_0 C 0.6636026204 0.3653200809 0.3142859147 C3 -0.1393062000 2 N2_0 N 0.7875773303 0.6524416390 0.1239849754 N -0.4826460000 1 N1_0 N 0.7302012970 0.5902998947 0.3617287602 N 0.6580224000 2 C4_0 C 0.6270535299 0.4706951678 0.4237173842 C3 -0.0094750000 2 C6_0 C 0.6028918517 0.3346561804 0.3746281121 C3 -0.1201610000 2 H7_0 H 0.6752929682 0.3225395677 0.2725058034 H 0.1201610000 0 O0_0 O 0.7645315403 0.6254928462 0.3067025425 O1 -0.3770620000 2 O1_0 O 0.7347504603 0.6296633245 0.4152529412 O1 -0.3770620000 2 C5_0 C 0.5836880972 0.3874694557 0.4299779157 C3 -0.1201610000 2 H4_0 H 0.6162649344 0.5137168120 0.4652961907 H 0.1201610000 0 H6_0 H 0.5697705317 0.2686779961 0.3783840052 H 0.1201610000 0 H5_0 H 0.5345192630 0.3634346770 0.4771923220 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1193 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.8759043038 _cell_length_b 8.1540622185 _cell_length_c 19.3993402229 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.2949368237 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3470965739 0.1788567945 -0.3877257746 S2 -0.0456008000 3 C8_0 C -1.4314410702 0.3820075659 -0.3715079118 C3 0.4517458000 2 C11_0 C -1.2574365760 0.2207474852 -0.4709611475 C3 0.0995224000 2 N0_0 N -1.5218860386 0.4473515630 -0.3116464615 N -0.5066723000 2 C9_0 C -1.3899260048 0.4789897361 -0.4293986096 C3 -0.4854364000 2 C1_0 C -1.1647092089 0.0862748734 -0.5166017941 C4 -0.1639421000 3 C10_0 C -1.2898487712 0.3849293325 -0.4850177595 C3 -0.1193350000 2 C2_0 C -1.6081581920 0.3764393355 -0.2527074670 C3 0.4659746000 2 H0_0 H -1.5351644460 0.5743158344 -0.3091362057 H 0.3325750000 0 C0_0 C -1.4579751419 0.6488138337 -0.4319504463 C2 0.5043514000 1 H1_0 H -1.0762003410 0.1397650131 -0.5625694551 H 0.0677642000 0 H2_0 H -1.3908780928 0.0070953184 -0.5343343482 H 0.0677642000 0 H3_0 H -0.9580217109 0.0070807376 -0.4889308060 H 0.0677642000 0 H8_0 H -1.2472297627 0.4382351995 -0.5342931673 H 0.1201610000 0 C3_0 C -1.6919846929 0.4775162636 -0.1970956300 C3 -0.3694294000 2 C7_0 C -1.6236402744 0.2048728768 -0.2429068751 C3 -0.1393062000 2 N2_0 N -1.5228348728 0.7892092993 -0.4334127186 N -0.4826460000 1 N1_0 N -1.6945481765 0.6530933220 -0.2001875210 N 0.6580224000 2 C4_0 C -1.7791473366 0.4067464716 -0.1360518341 C3 -0.0094750000 2 C6_0 C -1.7111674623 0.1380021974 -0.1825371470 C3 -0.1201610000 2 H7_0 H -1.5682315193 0.1217099804 -0.2835277931 H 0.1201610000 0 O0_0 O -1.6127316617 0.7248233215 -0.2532660070 O1 -0.3770620000 2 O1_0 O -1.7773858188 0.7324203017 -0.1502439128 O1 -0.3770620000 2 C5_0 C -1.7878646169 0.2388466989 -0.1281833814 C3 -0.1201610000 2 H4_0 H -1.8378479244 0.4895302536 -0.0955954828 H 0.1201610000 0 H6_0 H -1.7209921275 0.0048949214 -0.1777860202 H 0.1201610000 0 H5_0 H -1.8554222084 0.1862819196 -0.0805478701 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1194 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.0892139913 _cell_length_b 15.4211834359 _cell_length_c 7.4547057586 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.7961103658 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7500383899 0.5219461069 -0.5137160529 S2 -0.0456008000 3 C8_0 C -0.7157323748 0.4127513224 -0.5366895970 C3 0.4517458000 2 C11_0 C -0.8825872222 0.5044598604 -0.3462390328 C3 0.0995224000 2 N0_0 N -0.6163741120 0.3754613337 -0.6505985015 N -0.5066723000 2 C9_0 C -0.8073623531 0.3643585596 -0.4198251850 C3 -0.4854364000 2 C1_0 C -0.9570527718 0.5800776797 -0.2610929958 C4 -0.1639421000 3 C10_0 C -0.9007915580 0.4177329694 -0.3119241712 C3 -0.1193350000 2 C2_0 C -0.5115105117 0.4097997891 -0.7568929116 C3 0.4659746000 2 H0_0 H -0.6177856386 0.3085357384 -0.6631202017 H 0.3325750000 0 C0_0 C -0.8043902176 0.2731255142 -0.4140943455 C2 0.5043514000 1 H1_0 H -1.0081056284 0.6108291876 -0.3554771747 H 0.0677642000 0 H2_0 H -0.8987612693 0.6301467389 -0.2172958217 H 0.0677642000 0 H3_0 H -1.0252097737 0.5594246954 -0.1397914949 H 0.0677642000 0 H8_0 H -0.9773026656 0.3916293703 -0.2102718660 H 0.1201610000 0 C3_0 C -0.4243231831 0.3543858513 -0.8732407877 C3 -0.3694294000 2 C7_0 C -0.4825017283 0.4991522248 -0.7593576433 C3 -0.1393062000 2 N2_0 N -0.7998121445 0.1971943077 -0.4148178590 N -0.4826460000 1 N1_0 N -0.4400669666 0.2624245541 -0.8814224342 N 0.6580224000 2 C4_0 C -0.3175652290 0.3889309445 -0.9868740935 C3 -0.0094750000 2 C6_0 C -0.3767780490 0.5315633138 -0.8715857050 C3 -0.1201610000 2 H7_0 H -0.5430880726 0.5443987940 -0.6711972440 H 0.1201610000 0 O0_0 O -0.5327077019 0.2269843604 -0.7782546912 O1 -0.3770620000 2 O1_0 O -0.3626941221 0.2182803970 -0.9894467282 O1 -0.3770620000 2 C5_0 C -0.2937108605 0.4766854809 -0.9872836375 C3 -0.1201610000 2 H4_0 H -0.2561141426 0.3439874102 -1.0744890616 H 0.1201610000 0 H6_0 H -0.3579180514 0.6007405680 -0.8697253446 H 0.1201610000 0 H5_0 H -0.2121828958 0.5039259520 -1.0766343180 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1195 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.4431015391 _cell_length_b 11.2845147507 _cell_length_c 12.5166811662 _cell_angle_alpha 109.4515218537 _cell_angle_beta 89.9510805584 _cell_angle_gamma 92.0391099182 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4457005647 0.7704890827 0.6209830273 S2 -0.0456008000 3 C8_0 C 0.6553113442 0.7288403791 0.7173746077 C3 0.4517458000 2 C11_0 C 0.4032830683 0.9218832560 0.7121396818 C3 0.0995224000 2 N0_0 N 0.7591786339 0.6075366410 0.6907359892 N -0.5066723000 2 C9_0 C 0.6916305904 0.8303509121 0.8179571419 C3 -0.4854364000 2 C1_0 C 0.2343717250 1.0133461621 0.6745552156 C4 -0.1639421000 3 C10_0 C 0.5455554479 0.9398191694 0.8140711713 C3 -0.1193350000 2 C2_0 C 0.6592517592 0.5219538040 0.7401317234 C3 0.4659746000 2 H0_0 H 0.8874542115 0.5713894655 0.6198384329 H 0.3325750000 0 C0_0 C 0.8556258816 0.8237343439 0.9124690656 C2 0.5043514000 1 H1_0 H 0.0307445199 0.9692720495 0.6257655582 H 0.0677642000 0 H2_0 H 0.3712423900 1.0528320847 0.6203214375 H 0.0677642000 0 H3_0 H 0.1671084707 1.0915298884 0.7487222004 H 0.0677642000 0 H8_0 H 0.5524171676 1.0285023632 0.8840663316 H 0.1201610000 0 C3_0 C 0.7579652938 0.3956227310 0.7055209234 C3 -0.3694294000 2 C7_0 C 0.4460201732 0.5553409894 0.8280433078 C3 -0.1393062000 2 N2_0 N 0.9905440256 0.8165277962 0.9902719522 N -0.4826460000 1 N1_0 N 0.9617513912 0.3477228755 0.6139474385 N 0.6580224000 2 C4_0 C 0.6542244091 0.3114131893 0.7601756176 C3 -0.0094750000 2 C6_0 C 0.3433215855 0.4704989357 0.8788122630 C3 -0.1201610000 2 H7_0 H 0.3589102676 0.6495046446 0.8550020118 H 0.1201610000 0 O0_0 O 1.0696882242 0.4212436430 0.5649710195 O1 -0.3770620000 2 O1_0 O 1.0257848138 0.2347529394 0.5834135915 O1 -0.3770620000 2 C5_0 C 0.4496280791 0.3477295954 0.8468518383 C3 -0.1201610000 2 H4_0 H 0.7420424936 0.2174542844 0.7316181806 H 0.1201610000 0 H6_0 H 0.1771426581 0.5006964778 0.9454707525 H 0.1201610000 0 H5_0 H 0.3705015764 0.2831197711 0.8897543967 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1196 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.7632656657 _cell_length_b 3.8751050961 _cell_length_c 77.7255770468 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.0078201462 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6397036316 0.8447386038 -0.0443079880 S2 -0.0456008000 3 C8_0 C 0.7450134043 0.8132105996 -0.0489541380 C3 0.4517458000 2 C11_0 C 0.6593405629 0.6620689841 -0.0239419349 C3 0.0995224000 2 N0_0 N 0.7811848353 0.9233648326 -0.0635396541 N -0.5066723000 2 C9_0 C 0.7933064227 0.6604534108 -0.0351263760 C3 -0.4854364000 2 C1_0 C 0.5896744236 0.6050900575 -0.0122334044 C4 -0.1639421000 3 C10_0 C 0.7433959742 0.5775271838 -0.0210832639 C3 -0.1193350000 2 C2_0 C 0.7478517910 1.0772476728 -0.0783723393 C3 0.4659746000 2 H0_0 H 0.8467563347 0.8985889519 -0.0636299431 H 0.3325750000 0 C0_0 C 0.8807492963 0.5924320114 -0.0355562960 C2 0.5043514000 1 H1_0 H 0.5385189596 0.4465989255 -0.0184605979 H 0.0677642000 0 H2_0 H 0.5606676611 0.8483770752 -0.0083959306 H 0.0677642000 0 H3_0 H 0.6154976933 0.4728917748 -0.0005192682 H 0.0677642000 0 H8_0 H 0.7698312122 0.4582201086 -0.0092358907 H 0.1201610000 0 C3_0 C 0.8033739101 1.1899537323 -0.0911299914 C3 -0.3694294000 2 C7_0 C 0.6599029945 1.1350099895 -0.0820173631 C3 -0.1393062000 2 N2_0 N 0.9533802101 0.5341024406 -0.0361815397 N -0.4826460000 1 N1_0 N 0.8943535364 1.1575470263 -0.0889082869 N 0.6580224000 2 C4_0 C 0.7703196426 1.3402577750 -0.1066284991 C3 -0.0094750000 2 C6_0 C 0.6288155521 1.2855603836 -0.0973232543 C3 -0.1201610000 2 H7_0 H 0.6145387810 1.0555299930 -0.0728766072 H 0.1201610000 0 O0_0 O 0.9273080644 0.9907230311 -0.0761216281 O1 -0.3770620000 2 O1_0 O 0.9391360783 1.2938183218 -0.0996486307 O1 -0.3770620000 2 C5_0 C 0.6838174497 1.3859833297 -0.1098882637 C3 -0.1201610000 2 H4_0 H 0.8152237353 1.4145100590 -0.1159663234 H 0.1201610000 0 H6_0 H 0.5604780770 1.3249096436 -0.0994463312 H 0.1201610000 0 H5_0 H 0.6588067951 1.4995622966 -0.1220243945 H 0.1201610000 0 H3_1 H 0.5015973426 0.5718371991 -0.1297245058 H 0.0677642000 0 C1_1 C 0.4666597853 0.3517630242 -0.1357071759 C4 -0.1639421000 3 C11_1 C 0.3985770268 0.4705355728 -0.1486330907 C3 0.0995224000 2 H1_1 H 0.5130238318 0.1870936575 -0.1417002225 H 0.0677642000 0 H2_1 H 0.4386213499 0.2070115940 -0.1253868302 H 0.0677642000 0 S0_1 S 0.4248570240 0.6415096634 -0.1682481518 S2 -0.0456008000 3 C10_1 C 0.3123836915 0.4733809413 -0.1474447690 C3 -0.1193350000 2 C8_1 C 0.3201638101 0.7276305686 -0.1748049276 C3 0.4517458000 2 C9_1 C 0.2664112967 0.6185206905 -0.1621853872 C3 -0.4854364000 2 H8_1 H 0.2814238363 0.3760796743 -0.1363511776 H 0.1201610000 0 N0_1 N 0.2898418493 0.8763073071 -0.1899965949 N -0.5066723000 2 C0_1 C 0.1774303400 0.6558437734 -0.1640475124 C2 0.5043514000 1 C2_1 C 0.3298851245 1.0115561394 -0.2035930689 C3 0.4659746000 2 H0_1 H 0.2242809040 0.9031300034 -0.1919339250 H 0.3325750000 0 N2_1 N 0.1034834801 0.6910566549 -0.1657520967 N -0.4826460000 1 C3_1 C 0.2802124055 1.1565365961 -0.2180155344 C3 -0.3694294000 2 C7_1 C 0.4191054338 1.0188703995 -0.2043541960 C3 -0.1393062000 2 N1_1 N 0.1890272676 1.1748489679 -0.2188043401 N 0.6580224000 2 C4_1 C 0.3198124587 1.2935161543 -0.2321605804 C3 -0.0094750000 2 C6_1 C 0.4566842429 1.1543334674 -0.2184503062 C3 -0.1201610000 2 H7_1 H 0.4603691840 0.9168344281 -0.1937678796 H 0.1201610000 0 O0_1 O 0.1496275969 1.0558340771 -0.2064124723 O1 -0.3770620000 2 O1_1 O 0.1500017979 1.3088355193 -0.2316342376 O1 -0.3770620000 2 C5_1 C 0.4071536697 1.2919600987 -0.2325209031 C3 -0.1201610000 2 H4_1 H 0.2796230926 1.4027441222 -0.2427101661 H 0.1201610000 0 H6_1 H 0.5257806859 1.1532082154 -0.2184365974 H 0.1201610000 0 H5_1 H 0.4363312049 1.4010266336 -0.2435749131 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1197 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.8335745629 _cell_length_b 4.2755678497 _cell_length_c 23.2604145762 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.2763774005 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1296680434 0.0625390586 0.9277444139 S2 -0.0456008000 3 C8_0 C -1.2212511066 -0.1444045520 0.9955567214 C3 0.4517458000 2 C11_0 C -1.2208224022 0.0934621206 0.8970630007 C3 0.0995224000 2 N0_0 N -1.1897989181 -0.2489324216 1.0407596230 N -0.5066723000 2 C9_0 C -1.3205562322 -0.1867836122 0.9944894684 C3 -0.4854364000 2 C1_0 C -1.1873574409 0.2530134049 0.8331463385 C4 -0.1639421000 3 C10_0 C -1.3191567672 -0.0490547778 0.9380421280 C3 -0.1193350000 2 C2_0 C -1.2393831482 -0.1699156604 1.1058304798 C3 0.4659746000 2 H0_0 H -1.1169903971 -0.3693142778 1.0240987424 H 0.3325750000 0 C0_0 C -1.4112341558 -0.3531833190 1.0431044640 C2 0.5043514000 1 H1_0 H -1.1259590062 0.1174523319 0.7912926118 H 0.0677642000 0 H2_0 H -1.1512236191 0.4841028680 0.8312795284 H 0.0677642000 0 H3_0 H -1.2600349829 0.2848740483 0.8265449953 H 0.0677642000 0 H8_0 H -1.3882331093 -0.0633291038 0.9280702283 H 0.1201610000 0 C3_0 C -1.2000542405 -0.2782579076 1.1490550617 C3 -0.3694294000 2 C7_0 C -1.3321732158 0.0301083921 1.1333089446 C3 -0.1393062000 2 N2_0 N -1.4864169587 -0.4897731959 1.0837335873 N -0.4826460000 1 N1_0 N -1.1053275582 -0.4761818650 1.1274057267 N 0.6580224000 2 C4_0 C -1.2537495840 -0.1940516424 1.2157682343 C3 -0.0094750000 2 C6_0 C -1.3829533071 0.1116909910 1.1987497483 C3 -0.1201610000 2 H7_0 H -1.3631926124 0.1248041836 1.1019230592 H 0.1201610000 0 O0_0 O -1.0727483211 -0.5544865993 1.1668076387 O1 -0.3770620000 2 O1_0 O -1.0564423687 -0.5657676183 1.0682245931 O1 -0.3770620000 2 C5_0 C -1.3451848301 -0.0024876931 1.2411794312 C3 -0.1201610000 2 H4_0 H -1.2205308856 -0.2862699545 1.2462071666 H 0.1201610000 0 H6_0 H -1.4536347357 0.2685118629 1.2173590032 H 0.1201610000 0 H5_0 H -1.3876451403 0.0569711665 1.2931463115 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1198 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1130829965 _cell_length_b 8.7565671894 _cell_length_c 20.7549248199 _cell_angle_alpha 94.0541514658 _cell_angle_beta 79.4738348937 _cell_angle_gamma 123.2680393467 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3273645439 0.7432845341 0.4645065181 S2 -0.0456008000 3 C8_0 C 0.2976194172 0.5348569184 0.4453540692 C3 0.4517458000 2 C11_0 C 0.4099629922 0.8223063395 0.3831856333 C3 0.0995224000 2 N0_0 N 0.2417076436 0.3960250660 0.4883701783 N -0.5066723000 2 C9_0 C 0.3469193861 0.5274818632 0.3772295267 C3 -0.4854364000 2 C1_0 C 0.4710985043 1.0098585115 0.3650330592 C4 -0.1639421000 3 C10_0 C 0.4114132202 0.6922838783 0.3431233697 C3 -0.1193350000 2 C2_0 C 0.1789021583 0.3719815433 0.5548440844 C3 0.4659746000 2 H0_0 H 0.2467263750 0.2862037375 0.4687491052 H 0.3325750000 0 C0_0 C 0.3333670654 0.3749074087 0.3450459793 C2 0.5043514000 1 H1_0 H 0.4799576645 1.0220997527 0.3121311771 H 0.0677642000 0 H2_0 H 0.6185775283 1.1121860564 0.3776469019 H 0.0677642000 0 H3_0 H 0.3647142311 1.0435699979 0.3901277887 H 0.0677642000 0 H8_0 H 0.4576302361 0.7126253463 0.2902271982 H 0.1201610000 0 C3_0 C 0.1383308560 0.2138286539 0.5883890822 C3 -0.3694294000 2 C7_0 C 0.1485649613 0.4963872485 0.5938656899 C3 -0.1393062000 2 N2_0 N 0.3229724715 0.2509424631 0.3160779323 N -0.4826460000 1 N1_0 N 0.1609922562 0.0756063092 0.5552856904 N 0.6580224000 2 C4_0 C 0.0721003634 0.1869959323 0.6565188601 C3 -0.0094750000 2 C6_0 C 0.0839302000 0.4670956178 0.6609638088 C3 -0.1201610000 2 H7_0 H 0.1710715380 0.6158193691 0.5709778851 H 0.1201610000 0 O0_0 O 0.1236442758 -0.0583519242 0.5871004743 O1 -0.3770620000 2 O1_0 O 0.2190063533 0.0920264704 0.4935929430 O1 -0.3770620000 2 C5_0 C 0.0453508297 0.3119810645 0.6930943584 C3 -0.1201610000 2 H4_0 H 0.0394107709 0.0625583310 0.6787058640 H 0.1201610000 0 H6_0 H 0.0606887495 0.5658334897 0.6889860725 H 0.1201610000 0 H5_0 H -0.0078831762 0.2898828100 0.7457778269 H 0.1201610000 0 H1_1 H 0.8717209939 1.0666145834 0.2587800797 H 0.0677642000 0 C1_1 C 0.8511734021 1.0874808633 0.2100621982 C4 -0.1639421000 3 C11_1 C 1.0204190313 1.1096442539 0.1597339876 C3 0.0995224000 2 H2_1 H 0.8426335753 1.2085983948 0.2107138672 H 0.0677642000 0 H3_1 H 0.7062810839 0.9701664165 0.2004531379 H 0.0677642000 0 S0_1 S 1.0522767522 1.1805978888 0.0796847709 S2 -0.0456008000 3 C10_1 C 1.1681161735 1.0841885140 0.1669338299 C3 -0.1193350000 2 C8_1 C 1.2686053012 1.1816173383 0.0557067250 C3 0.4517458000 2 C9_1 C 1.3096341475 1.1224660746 0.1082408743 C3 -0.4854364000 2 H8_1 H 1.1826319585 1.0464574544 0.2134100862 H 0.1201610000 0 N0_1 N 1.3913879870 1.2377641082 -0.0042793771 N -0.5066723000 2 C0_1 C 1.4777665686 1.1110210313 0.1037805324 C2 0.5043514000 1 C2_1 C 1.3816815704 1.3058676069 -0.0598572118 C3 0.4659746000 2 H0_1 H 1.5211462441 1.2383767058 -0.0093052136 H 0.3325750000 0 N2_1 N 1.6177195530 1.1014632630 0.0998615124 N -0.4826460000 1 C3_1 C 1.5404866074 1.3676364109 -0.1153862701 C3 -0.3694294000 2 C7_1 C 1.2201369885 1.3202308498 -0.0664280060 C3 -0.1393062000 2 N1_1 N 1.7132535365 1.3607811467 -0.1162684334 N 0.6580224000 2 C4_1 C 1.5348814336 1.4426333078 -0.1720410399 C3 -0.0094750000 2 C6_1 C 1.2167820683 1.3928072958 -0.1228892775 C3 -0.1201610000 2 H7_1 H 1.0929683769 1.2726920161 -0.0268376034 H 0.1201610000 0 O0_1 O 1.8389982671 1.4060444777 -0.1679932698 O1 -0.3770620000 2 O1_1 O 1.7372347280 1.3111424007 -0.0648626193 O1 -0.3770620000 2 C5_1 C 1.3754918520 1.4560892297 -0.1762033691 C3 -0.1201610000 2 H4_1 H 1.6633114296 1.4941494792 -0.2113400480 H 0.1201610000 0 H6_1 H 1.0886589855 1.4008697991 -0.1252317998 H 0.1201610000 0 H5_1 H 1.3756900537 1.5182894029 -0.2198360737 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1199 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 28.0304543930 _cell_length_b 44.0746514879 _cell_length_c 3.8522770298 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3508861458 -0.0697797688 -0.3483876833 S2 -0.0456008000 3 C8_0 C 0.4113289369 -0.0744211926 -0.4147354342 C3 0.4517458000 2 C11_0 C 0.3559421663 -0.0306476082 -0.3160970863 C3 0.0995224000 2 N0_0 N 0.4343433183 -0.1019439603 -0.4361580331 N -0.5066723000 2 C9_0 C 0.4345179463 -0.0462630863 -0.4086122598 C3 -0.4854364000 2 C1_0 C 0.3121359777 -0.0119527776 -0.2640453134 C4 -0.1639421000 3 C10_0 C 0.4023716163 -0.0215425787 -0.3528112692 C3 -0.1193350000 2 C2_0 C 0.4156607652 -0.1301270816 -0.5039887165 C3 0.4659746000 2 H0_0 H 0.4696687956 -0.1029686511 -0.3613183202 H 0.3325750000 0 C0_0 C 0.4843949574 -0.0433364871 -0.4436320920 C2 0.5043514000 1 H1_0 H 0.2911601073 -0.0200895902 -0.0421814992 H 0.0677642000 0 H2_0 H 0.2884000179 -0.0128500186 -0.4912317636 H 0.0677642000 0 H3_0 H 0.3219742190 0.0117896416 -0.2185948915 H 0.0677642000 0 H8_0 H 0.4142947379 0.0019806978 -0.3474459171 H 0.1201610000 0 C3_0 C 0.4417082800 -0.1571028573 -0.4204276016 C3 -0.3694294000 2 C7_0 C 0.3701820606 -0.1340505454 -0.6561335096 C3 -0.1393062000 2 N2_0 N 0.5259181423 -0.0414175856 -0.4690040124 N -0.4826460000 1 N1_0 N 0.4872401199 -0.1563525125 -0.2534194182 N 0.6580224000 2 C4_0 C 0.4220759263 -0.1859305067 -0.4850639083 C3 -0.0094750000 2 C6_0 C 0.3514857836 -0.1625868210 -0.7152190076 C3 -0.1201610000 2 H7_0 H 0.3494856187 -0.1143526399 -0.7357181508 H 0.1201610000 0 O0_0 O 0.5089768784 -0.1312653911 -0.2234379836 O1 -0.3770620000 2 O1_0 O 0.5045660070 -0.1803716762 -0.1360630472 O1 -0.3770620000 2 C5_0 C 0.3772824087 -0.1888721798 -0.6283765193 C3 -0.1201610000 2 H4_0 H 0.4436151936 -0.2055336170 -0.4168618244 H 0.1201610000 0 H6_0 H 0.3165443551 -0.1647028171 -0.8359134993 H 0.1201610000 0 H5_0 H 0.3616229375 -0.2111255849 -0.6722733899 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1200 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.9803996784 _cell_length_b 9.2652511937 _cell_length_c 14.5626294038 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.6308770461 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0045116935 0.2527697769 -0.0612209481 S2 -0.0456008000 3 C8_0 C 0.1059171513 0.1560127915 0.0029293583 C3 0.4517458000 2 C11_0 C -0.1066822249 0.3368264262 0.0374774262 C3 0.0995224000 2 N0_0 N 0.2179487980 0.0586859627 -0.0290414722 N -0.5066723000 2 C9_0 C 0.0619012090 0.1878221558 0.0984013448 C3 -0.4854364000 2 C1_0 C -0.2278870051 0.4440470463 0.0298164662 C4 -0.1639421000 3 C10_0 C -0.0577063204 0.2913026941 0.1163710508 C3 -0.1193350000 2 C2_0 C 0.2792849386 0.0108029680 -0.1165724270 C3 0.4659746000 2 H0_0 H 0.2665069220 0.0064172082 0.0213067460 H 0.3325750000 0 C0_0 C 0.1264429812 0.1178569245 0.1677652417 C2 0.5043514000 1 H1_0 H -0.1826497194 0.5394465088 -0.0106161000 H 0.0677642000 0 H2_0 H -0.2793572643 0.4803450967 0.1000678800 H 0.0677642000 0 H3_0 H -0.3172901388 0.3988579121 -0.0039924297 H 0.0677642000 0 H8_0 H -0.1060353324 0.3314853026 0.1856000434 H 0.1201610000 0 C3_0 C 0.3947807462 -0.0982642932 -0.1287652727 C3 -0.3694294000 2 C7_0 C 0.2332021349 0.0623003252 -0.1982622752 C3 -0.1393062000 2 N2_0 N 0.1795896779 0.0568255113 0.2245664794 N -0.4826460000 1 N1_0 N 0.4524264006 -0.1598935735 -0.0521268215 N 0.6580224000 2 C4_0 C 0.4539751653 -0.1530148167 -0.2178372237 C3 -0.0094750000 2 C6_0 C 0.2926012874 0.0061860113 -0.2852890613 C3 -0.1201610000 2 H7_0 H 0.1492933950 0.1477536778 -0.1935107690 H 0.1201610000 0 O0_0 O 0.3951644560 -0.1230106868 0.0307871352 O1 -0.3770620000 2 O1_0 O 0.5564850986 -0.2506092417 -0.0672201381 O1 -0.3770620000 2 C5_0 C 0.4026748018 -0.1031297905 -0.2959314764 C3 -0.1201610000 2 H4_0 H 0.5402285434 -0.2363361450 -0.2229996083 H 0.1201610000 0 H6_0 H 0.2531053287 0.0495234607 -0.3461111800 H 0.1201610000 0 H5_0 H 0.4471677832 -0.1489270500 -0.3642624787 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1201 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.1938454259 _cell_length_b 3.8738834552 _cell_length_c 17.2598448360 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.5992697974 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7753297572 0.1703001701 -0.3594870647 S2 -0.0456008000 3 C8_0 C -0.8003095121 0.1325113980 -0.2679343174 C3 0.4517458000 2 C11_0 C -0.8627641551 0.0368651697 -0.4087022346 C3 0.0995224000 2 N0_0 N -0.7545347410 0.1745142609 -0.1955419809 N -0.5066723000 2 C9_0 C -0.8746358719 0.0206289044 -0.2764323821 C3 -0.4854364000 2 C1_0 C -0.8791744265 0.0208503981 -0.4963352829 C4 -0.1639421000 3 C10_0 C -0.9089484262 -0.0352199414 -0.3566038563 C3 -0.1193350000 2 C2_0 C -0.6820146472 0.2830797014 -0.1764077520 C3 0.4659746000 2 H0_0 H -0.7739909561 0.0809838614 -0.1469041673 H 0.3325750000 0 C0_0 C -0.9103669872 -0.0291406092 -0.2114680345 C2 0.5043514000 1 H1_0 H -0.9305908670 -0.1267867122 -0.5161288646 H 0.0677642000 0 H2_0 H -0.8340189737 -0.1054439003 -0.5199644551 H 0.0677642000 0 H3_0 H -0.8871613233 0.2784818915 -0.5231726985 H 0.0677642000 0 H8_0 H -0.9661794820 -0.1260895609 -0.3737483636 H 0.1201610000 0 C3_0 C -0.6387624097 0.2263184043 -0.0991181826 C3 -0.3694294000 2 C7_0 C -0.6452566274 0.4520585921 -0.2312540136 C3 -0.1393062000 2 N2_0 N -0.9389929416 -0.0654840224 -0.1565643717 N -0.4826460000 1 N1_0 N -0.6686648148 0.0599812299 -0.0374035756 N 0.6580224000 2 C4_0 C -0.5630450809 0.3215186694 -0.0813992827 C3 -0.0094750000 2 C6_0 C -0.5710968861 0.5496491978 -0.2117386039 C3 -0.1201610000 2 H7_0 H -0.6763959250 0.5165492566 -0.2894868716 H 0.1201610000 0 O0_0 O -0.7377888766 -0.0140533423 -0.0493684624 O1 -0.3770620000 2 O1_0 O -0.6265603396 -0.0103466393 0.0261742791 O1 -0.3770620000 2 C5_0 C -0.5286476923 0.4820177963 -0.1366355363 C3 -0.1201610000 2 H4_0 H -0.5326834344 0.2629690621 -0.0226357209 H 0.1201610000 0 H6_0 H -0.5459018597 0.6829952090 -0.2559188444 H 0.1201610000 0 H5_0 H -0.4700499537 0.5574565478 -0.1214516186 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1202 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 22.0742223381 _cell_length_b 13.3337404395 _cell_length_c 8.4250948494 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0852722167 -0.3395294802 -0.2473101689 S2 -0.0456008000 3 C8_0 C -0.0425699188 -0.3614121470 -0.0790097605 C3 0.4517458000 2 C11_0 C -0.1525477496 -0.3315220379 -0.1412054835 C3 0.0995224000 2 N0_0 N 0.0188717493 -0.3752285869 -0.0709718927 N -0.5066723000 2 C9_0 C -0.0800993156 -0.3607622997 0.0556234691 C3 -0.4854364000 2 C1_0 C -0.2110367292 -0.3133588514 -0.2251069067 C4 -0.1639421000 3 C10_0 C -0.1423071815 -0.3443684854 0.0175029355 C3 -0.1193350000 2 C2_0 C 0.0617934468 -0.3877815859 -0.1866548320 C3 0.4659746000 2 H0_0 H 0.0379951642 -0.3779448829 0.0412670860 H 0.3325750000 0 C0_0 C -0.0580919874 -0.3709269591 0.2116302939 C2 0.5043514000 1 H1_0 H -0.2481311350 -0.3129825915 -0.1382638517 H 0.0677642000 0 H2_0 H -0.2203796222 -0.3725748564 -0.3128852798 H 0.0677642000 0 H3_0 H -0.2114303805 -0.2406943004 -0.2870769281 H 0.0677642000 0 H8_0 H -0.1778477901 -0.3419719813 0.1066982880 H 0.1201610000 0 C3_0 C 0.1245980332 -0.3987336624 -0.1451260652 C3 -0.3694294000 2 C7_0 C 0.0475755845 -0.3919267386 -0.3498714867 C3 -0.1393062000 2 N2_0 N -0.0397743190 -0.3770253028 0.3417272582 N -0.4826460000 1 N1_0 N 0.1452768828 -0.3994059142 0.0156520691 N 0.6580224000 2 C4_0 C 0.1690123053 -0.4113599865 -0.2634642244 C3 -0.0094750000 2 C6_0 C 0.0917894769 -0.4057397298 -0.4639272868 C3 -0.1201610000 2 H7_0 H 0.0010449091 -0.3862361795 -0.3910194180 H 0.1201610000 0 O0_0 O 0.1070512566 -0.3925782498 0.1277287778 O1 -0.3770620000 2 O1_0 O 0.2006910960 -0.4066173558 0.0441824027 O1 -0.3770620000 2 C5_0 C 0.1531345991 -0.4148999501 -0.4218003976 C3 -0.1201610000 2 H4_0 H 0.2159785621 -0.4187637975 -0.2264874178 H 0.1201610000 0 H6_0 H 0.0781424462 -0.4094631187 -0.5879216170 H 0.1201610000 0 H5_0 H 0.1879061332 -0.4243787697 -0.5121424317 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1203 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.1068488063 _cell_length_b 3.8306919163 _cell_length_c 14.8840014116 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.5188102718 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8231336974 0.7438003057 -0.6029668451 S2 -0.0456008000 3 C8_0 C -0.8044912508 0.8977149900 -0.7049040260 C3 0.4517458000 2 C11_0 C -0.9049302967 0.7995856400 -0.6366622739 C3 0.0995224000 2 N0_0 N -0.7448309126 0.9396317214 -0.7294154455 N -0.5066723000 2 C9_0 C -0.8605903583 0.9904874694 -0.7629952298 C3 -0.4854364000 2 C1_0 C -0.9515026662 0.7103112608 -0.5741895061 C4 -0.1639421000 3 C10_0 C -0.9169917276 0.9316757233 -0.7229348296 C3 -0.1193350000 2 C2_0 C -0.6844733003 0.8862628211 -0.6835528371 C3 0.4659746000 2 H0_0 H -0.7430755843 1.0402379980 -0.7938362298 H 0.3325750000 0 C0_0 C -0.8597216990 1.1365923873 -0.8495307749 C2 0.5043514000 1 H1_0 H -0.9377661116 0.8322465086 -0.5073803872 H 0.0677642000 0 H2_0 H -0.9537955340 0.4277221843 -0.5629066054 H 0.0677642000 0 H3_0 H -0.9994403779 0.8029632992 -0.6029942074 H 0.0677642000 0 H8_0 H -0.9649424496 0.9895446338 -0.7573753522 H 0.1201610000 0 C3_0 C -0.6296038594 0.9794207290 -0.7252127685 C3 -0.3694294000 2 C7_0 C -0.6722709379 0.7431446536 -0.5951478824 C3 -0.1393062000 2 N2_0 N -0.8582912908 1.2616153096 -0.9210585463 N -0.4826460000 1 N1_0 N -0.6349567037 1.1367820961 -0.8135409272 N 0.6580224000 2 C4_0 C -0.5672357983 0.9251341546 -0.6794748356 C3 -0.0094750000 2 C6_0 C -0.6104006115 0.6937953884 -0.5511936403 C3 -0.1201610000 2 H7_0 H -0.7117520654 0.6679424520 -0.5599089043 H 0.1201610000 0 O0_0 O -0.6898917901 1.1810896403 -0.8596956500 O1 -0.3770620000 2 O1_0 O -0.5853122789 1.2292896255 -0.8435552875 O1 -0.3770620000 2 C5_0 C -0.5573194756 0.7828688423 -0.5933750293 C3 -0.1201610000 2 H4_0 H -0.5271269016 0.9974896285 -0.7136772045 H 0.1201610000 0 H6_0 H -0.6034882132 0.5800052678 -0.4833200745 H 0.1201610000 0 H5_0 H -0.5086310486 0.7413010209 -0.5593846770 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1204 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1452982738 _cell_length_b 20.8202787914 _cell_length_c 15.0379969403 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.5454272355 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5408253257 0.0177538175 0.3380150235 S2 -0.0456008000 3 C8_0 C -0.6040389979 0.0659541838 0.2517106143 C3 0.4517458000 2 C11_0 C -0.3032550902 -0.0387178736 0.2554447233 C3 0.0995224000 2 N0_0 N -0.7872810275 0.1220098857 0.2643747250 N -0.5066723000 2 C9_0 C -0.4426795569 0.0383782414 0.1619108414 C3 -0.4854364000 2 C1_0 C -0.1649287730 -0.0970862370 0.2869947791 C4 -0.1639421000 3 C10_0 C -0.2750212954 -0.0209366063 0.1655551206 C3 -0.1193350000 2 C2_0 C -0.9501655252 0.1586633436 0.3428907644 C3 0.4659746000 2 H0_0 H -0.8178588584 0.1416759208 0.2042777605 H 0.3325750000 0 C0_0 C -0.4573194765 0.0671698485 0.0784982660 C2 0.5043514000 1 H1_0 H 0.0331018689 -0.1190223812 0.2257843706 H 0.0677642000 0 H2_0 H -0.3656197941 -0.1333102942 0.3182696100 H 0.0677642000 0 H3_0 H -0.0453832933 -0.0852785226 0.3396447897 H 0.0677642000 0 H8_0 H -0.1381298889 -0.0492744520 0.1029684617 H 0.1201610000 0 C3_0 C -1.1349467106 0.2153685366 0.3344844917 C3 -0.3694294000 2 C7_0 C -0.9440253389 0.1444710118 0.4341197216 C3 -0.1393062000 2 N2_0 N -0.4765284671 0.0920631373 0.0106554534 N -0.4826460000 1 N1_0 N -1.1758935688 0.2333719606 0.2472254686 N 0.6580224000 2 C4_0 C -1.2890214028 0.2555560751 0.4129979841 C3 -0.0094750000 2 C6_0 C -1.0981603342 0.1848125165 0.5104626505 C3 -0.1201610000 2 H7_0 H -0.8051807162 0.1024706926 0.4444216898 H 0.1201610000 0 O0_0 O -1.3647929897 0.2797927789 0.2461997074 O1 -0.3770620000 2 O1_0 O -1.0234361050 0.2013951505 0.1722944658 O1 -0.3770620000 2 C5_0 C -1.2697989782 0.2408646587 0.5004659969 C3 -0.1201610000 2 H4_0 H -1.4233876772 0.2983870708 0.4034291411 H 0.1201610000 0 H6_0 H -1.0806578511 0.1736415180 0.5793799353 H 0.1201610000 0 H5_0 H -1.3845901988 0.2725398861 0.5606572749 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1205 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.9252763275 _cell_length_b 8.3402279772 _cell_length_c 18.3378839674 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9209338464 0.9968934615 0.8724824728 S2 -0.0456008000 3 C8_0 C -0.8165952418 0.9577437624 0.8906059628 C3 0.4517458000 2 C11_0 C -0.8972761879 1.1227443357 0.7995997300 C3 0.0995224000 2 N0_0 N -0.7837565284 0.8659873359 0.9456849805 N -0.5066723000 2 C9_0 C -0.7653052626 1.0400250740 0.8406864198 C3 -0.4854364000 2 C1_0 C -0.9654858173 1.2058505452 0.7589231720 C4 -0.1639421000 3 C10_0 C -0.8122864357 1.1325572378 0.7894341393 C3 -0.1193350000 2 C2_0 C -0.8200252398 0.7738803468 0.9988934497 C3 0.4659746000 2 H0_0 H -0.7187034438 0.8609003304 0.9489640992 H 0.3325750000 0 C0_0 C -0.6771816606 1.0336019987 0.8449300114 C2 0.5043514000 1 H1_0 H -0.9957485859 1.2973357310 0.7930573841 H 0.0677642000 0 H2_0 H -1.0144107105 1.1231258833 0.7397940519 H 0.0677642000 0 H3_0 H -0.9389428549 1.2662941383 0.7110142442 H 0.0677642000 0 H8_0 H -0.7834247302 1.2058112436 0.7471640047 H 0.1201610000 0 C3_0 C -0.7681585928 0.6947697395 1.0520091545 C3 -0.3694294000 2 C7_0 C -0.9076121991 0.7498572868 1.0045273648 C3 -0.1393062000 2 N2_0 N -0.6041040736 1.0269704324 0.8516553124 N -0.4826460000 1 N1_0 N -0.6782145235 0.7036503028 1.0511554700 N 0.6580224000 2 C4_0 C -0.8042942060 0.6000797288 1.1072039871 C3 -0.0094750000 2 C6_0 C -0.9415417629 0.6536084080 1.0583182938 C3 -0.1201610000 2 H7_0 H -0.9500015128 0.8032370354 0.9648736214 H 0.1201610000 0 O0_0 O -0.6419394422 0.7780110685 0.9997528999 O1 -0.3770620000 2 O1_0 O -0.6370451206 0.6373966218 1.1006421405 O1 -0.3770620000 2 C5_0 C -0.8900788908 0.5784270416 1.1103836819 C3 -0.1201610000 2 H4_0 H -0.7622044155 0.5425983224 1.1459536947 H 0.1201610000 0 H6_0 H -1.0092057300 0.6350387896 1.0596449257 H 0.1201610000 0 H5_0 H -0.9177385526 0.5015748942 1.1518170295 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1206 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.4940073663 _cell_length_b 7.9804251658 _cell_length_c 20.5106069431 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.6205335449 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2433851657 0.1587776530 0.8682468976 S2 -0.0456008000 3 C8_0 C -0.3515837624 0.2325616988 0.8904946866 C3 0.4517458000 2 C11_0 C -0.2445645646 0.2565661788 0.7924531232 C3 0.0995224000 2 N0_0 N -0.3965683670 0.2132546702 0.9495773977 N -0.5066723000 2 C9_0 C -0.3882859222 0.3262559678 0.8391973247 C3 -0.4854364000 2 C1_0 C -0.1615608427 0.2553326348 0.7477302707 C4 -0.1639421000 3 C10_0 C -0.3267914071 0.3369082962 0.7839115777 C3 -0.1193350000 2 C2_0 C -0.3775898999 0.1178685518 1.0031099398 C3 0.4659746000 2 H0_0 H -0.4574503386 0.2800796308 0.9566712078 H 0.3325750000 0 C0_0 C -0.4744710009 0.4073871206 0.8434694450 C2 0.5043514000 1 H1_0 H -0.1447929859 0.3838868768 0.7323424543 H 0.0677642000 0 H2_0 H -0.1732583106 0.1829674959 0.7031685124 H 0.0677642000 0 H3_0 H -0.1011502996 0.2022302096 0.7713594165 H 0.0677642000 0 H8_0 H -0.3437408145 0.4050445447 0.7398535569 H 0.1201610000 0 C3_0 C -0.4416313451 0.1138332089 1.0576128680 C3 -0.3694294000 2 C7_0 C -0.2977601000 0.0171430737 1.0078782959 C3 -0.1393062000 2 N2_0 N -0.5459775679 0.4756613812 0.8470107573 N -0.4826460000 1 N1_0 N -0.5260126937 0.2083141752 1.0592395740 N 0.6580224000 2 C4_0 C -0.4247313564 0.0130771929 1.1122312748 C3 -0.0094750000 2 C6_0 C -0.2821166525 -0.0803065293 1.0623577278 C3 -0.1201610000 2 H7_0 H -0.2468912362 0.0143282281 0.9680759875 H 0.1201610000 0 O0_0 O -0.5426222427 0.3091776972 1.0132916286 O1 -0.3770620000 2 O1_0 O -0.5819478242 0.1882988545 1.1057416169 O1 -0.3770620000 2 C5_0 C -0.3458529357 -0.0834110475 1.1150409212 C3 -0.1201610000 2 H4_0 H -0.4758540046 0.0146559118 1.1519191371 H 0.1201610000 0 H6_0 H -0.2189578462 -0.1543849301 1.0639512661 H 0.1201610000 0 H5_0 H -0.3337391507 -0.1610087099 1.1576085514 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1207 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3833166232 _cell_length_b 8.7435973271 _cell_length_c 9.5649176910 _cell_angle_alpha 98.2664096816 _cell_angle_beta 116.7504496266 _cell_angle_gamma 97.9366322494 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6831204018 0.0950367421 0.9268953374 S2 -0.0456008000 3 C8_0 C 0.8515582637 0.1098944521 0.8689866375 C3 0.4517458000 2 C11_0 C 0.7992442091 0.2653626276 1.0817456581 C3 0.0995224000 2 N0_0 N 0.8563589763 0.0076454467 0.7487814741 N -0.5066723000 2 C9_0 C 0.9941478102 0.2434286861 0.9690822752 C3 -0.4854364000 2 C1_0 C 0.7185517563 0.3235227445 1.1836337354 C4 -0.1639421000 3 C10_0 C 0.9616819899 0.3294949298 1.0888894567 C3 -0.1193350000 2 C2_0 C 0.7253760565 -0.1139167206 0.6255865369 C3 0.4659746000 2 H0_0 H 0.9787429411 0.0236958536 0.7442020177 H 0.3325750000 0 C0_0 C 1.1512454833 0.2847059760 0.9512239569 C2 0.5043514000 1 H1_0 H 0.6885231067 0.2318324576 1.2412094965 H 0.0677642000 0 H2_0 H 0.5902882321 0.3585896387 1.1120400047 H 0.0677642000 0 H3_0 H 0.8173124213 0.4263747381 1.2787605853 H 0.0677642000 0 H8_0 H 1.0556447554 0.4370888137 1.1765625655 H 0.1201610000 0 C3_0 C 0.7708173599 -0.2063645281 0.5178277981 C3 -0.3694294000 2 C7_0 C 0.5417562597 -0.1539392807 0.5953794423 C3 -0.1393062000 2 N2_0 N 1.2810860991 0.3172818739 0.9347534075 N -0.4826460000 1 N1_0 N 0.9530192971 -0.1820928880 0.5368840124 N 0.6580224000 2 C4_0 C 0.6359419546 -0.3258623228 0.3860365570 C3 -0.0094750000 2 C6_0 C 0.4115055374 -0.2746487525 0.4667745356 C3 -0.1201610000 2 H7_0 H 0.4988908058 -0.0856941141 0.6713138923 H 0.1201610000 0 O0_0 O 1.0761697101 -0.0653162217 0.6431231652 O1 -0.3770620000 2 O1_0 O 0.9874481196 -0.2764486256 0.4491788099 O1 -0.3770620000 2 C5_0 C 0.4576912056 -0.3607869329 0.3601388810 C3 -0.1201610000 2 H4_0 H 0.6751268602 -0.3865232531 0.3031510926 H 0.1201610000 0 H6_0 H 0.2713709696 -0.2984853033 0.4484843840 H 0.1201610000 0 H5_0 H 0.3552843730 -0.4529474848 0.2562379855 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1208 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3714472518 _cell_length_b 8.7775597304 _cell_length_c 10.1481089564 _cell_angle_alpha 76.1793552824 _cell_angle_beta 82.4265760602 _cell_angle_gamma 101.0004010781 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1520303458 0.2928910868 0.0546147302 S2 -0.0456008000 3 C8_0 C 0.0312710517 0.2806524433 -0.0792218495 C3 0.4517458000 2 C11_0 C -0.0174826645 0.1390369902 0.1743142175 C3 0.0995224000 2 N0_0 N 0.0945580941 0.3597793980 -0.2163128861 N -0.5066723000 2 C9_0 C -0.1368627931 0.1617457508 -0.0300805374 C3 -0.4854364000 2 C1_0 C 0.0034890189 0.0890234049 0.3213987553 C4 -0.1639421000 3 C10_0 C -0.1609050430 0.0818044445 0.1135004712 C3 -0.1193350000 2 C2_0 C 0.2302047897 0.4973776669 -0.2806339874 C3 0.4659746000 2 H0_0 H 0.0320674144 0.3110191695 -0.2872156412 H 0.3325750000 0 C0_0 C -0.2651950881 0.1241068593 -0.1152989220 C2 0.5043514000 1 H1_0 H 0.0156150692 0.1894279795 0.3693674900 H 0.0677642000 0 H2_0 H 0.1282355802 0.0388116024 0.3318759953 H 0.0677642000 0 H3_0 H -0.1194961373 -0.0061319564 0.3796413967 H 0.0677642000 0 H8_0 H -0.2848340804 -0.0121020724 0.1686258783 H 0.1201610000 0 C3_0 C 0.2815852090 0.5490713235 -0.4284435912 C3 -0.3694294000 2 C7_0 C 0.3227920049 0.5964885012 -0.2073098205 C3 -0.1393062000 2 N2_0 N -0.3707582623 0.0928130539 -0.1869452190 N -0.4826460000 1 N1_0 N 0.2010708951 0.4584839820 -0.5154989636 N 0.6580224000 2 C4_0 C 0.4141439532 0.6940032460 -0.4956261934 C3 -0.0094750000 2 C6_0 C 0.4543857295 0.7379187348 -0.2751870575 C3 -0.1201610000 2 H7_0 H 0.2845910445 0.5649199050 -0.0952786170 H 0.1201610000 0 O0_0 O 0.2582755809 0.5041871998 -0.6424901858 O1 -0.3770620000 2 O1_0 O 0.0713997597 0.3318724658 -0.4604033313 O1 -0.3770620000 2 C5_0 C 0.5005885246 0.7880442020 -0.4200644357 C3 -0.1201610000 2 H4_0 H 0.4426992573 0.7304092878 -0.6080197013 H 0.1201610000 0 H6_0 H 0.5190008306 0.8137753557 -0.2152703228 H 0.1201610000 0 H5_0 H 0.6021209040 0.9009393841 -0.4723111194 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1209 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.9857202096 _cell_length_b 8.6687907994 _cell_length_c 17.5221326839 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4872878898 0.0068031832 0.1333100349 S2 -0.0456008000 3 C8_0 C 0.2830139119 -0.0512440068 0.1476207581 C3 0.4517458000 2 C11_0 C 0.4551127625 0.1849138518 0.1764581521 C3 0.0995224000 2 N0_0 N 0.2124456552 -0.1888968440 0.1261420401 N -0.5066723000 2 C9_0 C 0.1939632093 0.0649751798 0.1860648108 C3 -0.4854364000 2 C1_0 C 0.5960511713 0.2969064265 0.1819238099 C4 -0.1639421000 3 C10_0 C 0.2935335917 0.1984499081 0.2016069243 C3 -0.1193350000 2 C2_0 C 0.2783211080 -0.3147444010 0.0897768761 C3 0.4659746000 2 H0_0 H 0.0846513055 -0.2012675020 0.1346897748 H 0.3325750000 0 C0_0 C 0.0258506914 0.0457300603 0.2083845789 C2 0.5043514000 1 H1_0 H 0.6941961166 0.2542411521 0.2204423947 H 0.0677642000 0 H2_0 H 0.5490508091 0.4077292590 0.2031349031 H 0.0677642000 0 H3_0 H 0.6564486038 0.3180734691 0.1266223151 H 0.0677642000 0 H8_0 H 0.2453713371 0.3008760037 0.2301984942 H 0.1201610000 0 C3_0 C 0.1716051341 -0.4396523715 0.0667419829 C3 -0.3694294000 2 C7_0 C 0.4506671498 -0.3303851605 0.0729513002 C3 -0.1393062000 2 N2_0 N -0.1134429400 0.0256852475 0.2269890658 N -0.4826460000 1 N1_0 N -0.0044087762 -0.4422532608 0.0821681669 N 0.6580224000 2 C4_0 C 0.2368614966 -0.5659626111 0.0261287428 C3 -0.0094750000 2 C6_0 C 0.5114909770 -0.4550960140 0.0322651929 C3 -0.1201610000 2 H7_0 H 0.5398938350 -0.2452297684 0.0934318623 H 0.1201610000 0 O0_0 O -0.0730278945 -0.3275277782 0.1143442442 O1 -0.3770620000 2 O1_0 O -0.0882592751 -0.5572811443 0.0623992337 O1 -0.3770620000 2 C5_0 C 0.4043484427 -0.5730940528 0.0071171915 C3 -0.1201610000 2 H4_0 H 0.1507722443 -0.6571506402 0.0098158877 H 0.1201610000 0 H6_0 H 0.6457885492 -0.4626551514 0.0219555435 H 0.1201610000 0 H5_0 H 0.4511128975 -0.6707839875 -0.0255877829 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1210 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.6335807046 _cell_length_b 27.3903210913 _cell_length_c 6.8657287140 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.1907112340 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9606053640 0.9064207304 0.4897598213 S2 -0.0456008000 3 C8_0 C -1.1234796013 0.8976184866 0.2475341324 C3 0.4517458000 2 C11_0 C -1.1356374410 0.9463484073 0.5549136966 C3 0.0995224000 2 N0_0 N -1.0879422477 0.8675410901 0.1008614026 N -0.5066723000 2 C9_0 C -1.3060510119 0.9259346058 0.2180671276 C3 -0.4854364000 2 C1_0 C -1.0840254427 0.9693556956 0.7595976221 C4 -0.1639421000 3 C10_0 C -1.3102260821 0.9528226241 0.3951224813 C3 -0.1193350000 2 C2_0 C -0.9135341665 0.8420511542 0.0896735732 C3 0.4659746000 2 H0_0 H -1.2103905429 0.8631407659 -0.0302404833 H 0.3325750000 0 C0_0 C -1.4638586192 0.9283603615 0.0323074061 C2 0.5043514000 1 H1_0 H -0.9528750887 0.9951626413 0.7813791098 H 0.0677642000 0 H2_0 H -1.0373579847 0.9421784791 0.8812370818 H 0.0677642000 0 H3_0 H -1.2218098509 0.9889468163 0.7778259854 H 0.0677642000 0 H8_0 H -1.4391002681 0.9768511333 0.3997046748 H 0.1201610000 0 C3_0 C -0.9177418288 0.8142997620 -0.0887988830 C3 -0.3694294000 2 C7_0 C -0.7233446119 0.8415466897 0.2465973693 C3 -0.1393062000 2 N2_0 N -1.5934171616 0.9308580743 -0.1232875394 N -0.4826460000 1 N1_0 N -1.1025599071 0.8094918711 -0.2564014299 N 0.6580224000 2 C4_0 C -0.7380295758 0.7897092189 -0.1065286947 C3 -0.0094750000 2 C6_0 C -0.5485322035 0.8165283124 0.2268691723 C3 -0.1201610000 2 H7_0 H -0.7101532589 0.8611943438 0.3871539794 H 0.1201610000 0 O0_0 O -1.2674194078 0.8327852985 -0.2546246071 O1 -0.3770620000 2 O1_0 O -1.0984147169 0.7825821999 -0.4021913747 O1 -0.3770620000 2 C5_0 C -0.5537804376 0.7906435886 0.0490655168 C3 -0.1201610000 2 H4_0 H -0.7493698823 0.7699597513 -0.2463389216 H 0.1201610000 0 H6_0 H -0.4064546460 0.8167765567 0.3535697523 H 0.1201610000 0 H5_0 H -0.4158946541 0.7710011094 0.0346271551 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1211 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1848845144 _cell_length_b 18.5214759024 _cell_length_c 9.1850039166 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.4950970611 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1480199797 -0.0063529745 0.7134066025 S2 -0.0456008000 3 C8_0 C 0.0058629219 0.0437101383 0.6731812292 C3 0.4517458000 2 C11_0 C 0.0195524599 -0.0609544576 0.8527474086 C3 0.0995224000 2 N0_0 N -0.0297056609 0.1000528986 0.5678112391 N -0.5066723000 2 C9_0 C 0.1822277131 0.0176963758 0.7650833295 C3 -0.4854364000 2 C1_0 C -0.0277496671 -0.1186367847 0.9413484686 C4 -0.1639421000 3 C10_0 C 0.1869012265 -0.0415645001 0.8664857333 C3 -0.1193350000 2 C2_0 C -0.1846019556 0.1375151122 0.4775701868 C3 0.4659746000 2 H0_0 H 0.0803267757 0.1222454028 0.5556272139 H 0.3325750000 0 C0_0 C 0.3346427662 0.0484267947 0.7551663241 C2 0.5043514000 1 H1_0 H -0.0918001162 -0.1654885057 0.8643395503 H 0.0677642000 0 H2_0 H -0.1209338681 -0.0990931464 0.9900984816 H 0.0677642000 0 H3_0 H 0.0963295224 -0.1371932155 1.0426921273 H 0.0677642000 0 H8_0 H 0.3112284692 -0.0677642702 0.9495171692 H 0.1201610000 0 C3_0 C -0.1799823485 0.1956434529 0.3759859867 C3 -0.3694294000 2 C7_0 C -0.3530388671 0.1229149685 0.4792882034 C3 -0.1393062000 2 N2_0 N 0.4588310256 0.0750707317 0.7441820582 N -0.4826460000 1 N1_0 N -0.0174284169 0.2170712831 0.3654462070 N 0.6580224000 2 C4_0 C -0.3371836854 0.2351291877 0.2823415609 C3 -0.0094750000 2 C6_0 C -0.5055480474 0.1631529969 0.3876562606 C3 -0.1201610000 2 H7_0 H -0.3646493624 0.0814339839 0.5581304520 H 0.1201610000 0 O0_0 O 0.1313547619 0.1865379371 0.4553392535 O1 -0.3770620000 2 O1_0 O -0.0229149988 0.2652607218 0.2687188166 O1 -0.3770620000 2 C5_0 C -0.4995295944 0.2194425249 0.2874450299 C3 -0.1201610000 2 H4_0 H -0.3266219120 0.2786803208 0.2075047469 H 0.1201610000 0 H6_0 H -0.6308138838 0.1519670952 0.3979887775 H 0.1201610000 0 H5_0 H -0.6197342002 0.2511591106 0.2163125410 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1212 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8944135160 _cell_length_b 26.6778443691 _cell_length_c 22.8811569509 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2789465308 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0893385818 0.2475616711 0.0359321803 S2 -0.0456008000 3 C8_0 C -0.1937088819 0.1959340181 -0.0059111489 C3 0.4517458000 2 C11_0 C -0.2611063538 0.2216279891 0.0993520503 C3 0.0995224000 2 N0_0 N -0.1187747441 0.1885968730 -0.0638622969 N -0.5066723000 2 C9_0 C -0.3639251146 0.1601922852 0.0289515412 C3 -0.4854364000 2 C1_0 C -0.2460500911 0.2491989043 0.1558994257 C4 -0.1639421000 3 C10_0 C -0.3976949715 0.1754064473 0.0885718735 C3 -0.1193350000 2 C2_0 C 0.0485687995 0.2181424510 -0.1041762436 C3 0.4659746000 2 H0_0 H -0.1848223428 0.1541562314 -0.0815742419 H 0.3325750000 0 C0_0 C -0.4957663385 0.1151022003 0.0061402128 C2 0.5043514000 1 H1_0 H 0.0189227183 0.2549538401 0.1703849491 H 0.0677642000 0 H2_0 H -0.3782229322 0.2268682709 0.1894617205 H 0.0677642000 0 H3_0 H -0.3688731678 0.2863022116 0.1536913993 H 0.0677642000 0 H8_0 H -0.5237060262 0.1529227352 0.1221936507 H 0.1201610000 0 C3_0 C 0.1182156013 0.1995767377 -0.1618964243 C3 -0.3694294000 2 C7_0 C 0.1595522628 0.2674359373 -0.0921035068 C3 -0.1393062000 2 N2_0 N -0.6130534285 0.0785083468 -0.0136591622 N -0.4826460000 1 N1_0 N 0.0016735493 0.1515775878 -0.1817310691 N 0.6580224000 2 C4_0 C 0.2986603391 0.2290260097 -0.2029460469 C3 -0.0094750000 2 C6_0 C 0.3339308064 0.2958877457 -0.1333394394 C3 -0.1201610000 2 H7_0 H 0.1031699829 0.2845023949 -0.0499742245 H 0.1201610000 0 O0_0 O -0.1700963267 0.1239375599 -0.1469569369 O1 -0.3770620000 2 O1_0 O 0.0665611796 0.1381816255 -0.2328315244 O1 -0.3770620000 2 C5_0 C 0.4077458321 0.2767033858 -0.1891349355 C3 -0.1201610000 2 H4_0 H 0.3470152617 0.2124802520 -0.2456745904 H 0.1201610000 0 H6_0 H 0.4138813493 0.3336595722 -0.1216399250 H 0.1201610000 0 H5_0 H 0.5482358036 0.2996336632 -0.2205906588 H 0.1201610000 0 H3_1 H -0.2712951513 0.3539900160 0.0735197067 H 0.0677642000 0 C1_1 C -0.0630771097 0.3809444771 0.0816594117 C4 -0.1639421000 3 C11_1 C -0.2012950398 0.4300457511 0.1025696186 C3 0.0995224000 2 H1_1 H 0.1109995715 0.3641057246 0.1136114440 H 0.0677642000 0 H2_1 H 0.0772055462 0.3860404209 0.0401835205 H 0.0677642000 0 S0_1 S -0.3249191673 0.4380820488 0.1752691510 S2 -0.0456008000 3 C10_1 C -0.2593566365 0.4727596308 0.0712207327 C3 -0.1193350000 2 C8_1 C -0.4591997239 0.4990234159 0.1640051275 C3 0.4517458000 2 C9_1 C -0.4048141755 0.5125250471 0.1052046383 C3 -0.4854364000 2 H8_1 H -0.2038341273 0.4757827223 0.0246734917 H 0.1201610000 0 N0_1 N -0.6021606414 0.5307317749 0.2045751035 N -0.5066723000 2 C0_1 C -0.4956091832 0.5595507587 0.0819872434 C2 0.5043514000 1 C2_1 C -0.6772822127 0.5250258458 0.2630923857 C3 0.4659746000 2 H0_1 H -0.6822006946 0.5655907711 0.1897248499 H 0.3325750000 0 N2_1 N -0.5750187686 0.5982097991 0.0618697610 N -0.4826460000 1 C3_1 C -0.8534348658 0.5643262235 0.2943030158 C3 -0.3694294000 2 C7_1 C -0.5879731137 0.4821220088 0.2956015204 C3 -0.1393062000 2 N1_1 N -0.9659846564 0.6092958971 0.2664225306 N 0.6580224000 2 C4_1 C -0.9272476528 0.5596090523 0.3544681594 C3 -0.0094750000 2 C6_1 C -0.6631136757 0.4785231697 0.3547738451 C3 -0.1201610000 2 H7_1 H -0.4502881144 0.4512296737 0.2750366549 H 0.1201610000 0 O0_1 O -1.1369500541 0.6406773864 0.2949515745 O1 -0.3770620000 2 O1_1 O -0.8916787735 0.6167730573 0.2128566103 O1 -0.3770620000 2 C5_1 C -0.8333183624 0.5172442620 0.3848840281 C3 -0.1201610000 2 H4_1 H -1.0607187784 0.5903265652 0.3760810366 H 0.1201610000 0 H6_1 H -0.5849354352 0.4451732162 0.3784893149 H 0.1201610000 0 H5_1 H -0.8889439281 0.5137865346 0.4314653833 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1213 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 20.5092558708 _cell_length_b 3.8967716903 _cell_length_c 15.1792624404 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.9034631781 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8252499398 0.0620339819 -0.4430584036 S2 -0.0456008000 3 C8_0 C -0.8050499553 -0.0475650457 -0.5538401502 C3 0.4517458000 2 C11_0 C -0.9056689482 -0.0843910786 -0.4388861430 C3 0.0995224000 2 N0_0 N -0.7462815562 0.0072527287 -0.6072316833 N -0.5066723000 2 C9_0 C -0.8592483543 -0.1999212016 -0.5856522742 C3 -0.4854364000 2 C1_0 C -0.9527932159 -0.0627148788 -0.3548413472 C4 -0.1639421000 3 C10_0 C -0.9159404832 -0.2153290962 -0.5193974539 C3 -0.1193350000 2 C2_0 C -0.6889525066 0.1596855638 -0.5911935955 C3 0.4659746000 2 H0_0 H -0.7437077526 -0.0647573917 -0.6734451621 H 0.3325750000 0 C0_0 C -0.8565724014 -0.3272268322 -0.6728409544 C2 0.5043514000 1 H1_0 H -0.9617153053 0.2039524798 -0.3329479513 H 0.0677642000 0 H2_0 H -0.9335318592 -0.1992598583 -0.3006508966 H 0.0677642000 0 H3_0 H -1.0001076718 -0.1771193963 -0.3648745611 H 0.0677642000 0 H8_0 H -0.9627626182 -0.3215439055 -0.5319722930 H 0.1201610000 0 C3_0 C -0.6359390703 0.2068852623 -0.6626394048 C3 -0.3694294000 2 C7_0 C -0.6782256966 0.2760972449 -0.5062221526 C3 -0.1393062000 2 N2_0 N -0.8534751571 -0.4382318500 -0.7450765091 N -0.4826460000 1 N1_0 N -0.6379160212 0.0803005154 -0.7510815183 N 0.6580224000 2 C4_0 C -0.5779341382 0.3756441253 -0.6479060180 C3 -0.0094750000 2 C6_0 C -0.6204915984 0.4401969561 -0.4932319025 C3 -0.1201610000 2 H7_0 H -0.7151413076 0.2334885521 -0.4485193429 H 0.1201610000 0 O0_0 O -0.6889915823 -0.0746650690 -0.7685316027 O1 -0.3770620000 2 O1_0 O -0.5890232177 0.1208495312 -0.8089252571 O1 -0.3770620000 2 C5_0 C -0.5700664583 0.4959746762 -0.5645295497 C3 -0.1201610000 2 H4_0 H -0.5394869018 0.4071901779 -0.7042198338 H 0.1201610000 0 H6_0 H -0.6146462219 0.5267827670 -0.4265034466 H 0.1201610000 0 H5_0 H -0.5253136581 0.6326328269 -0.5549629653 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1214 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.8081289335 _cell_length_b 13.3489879270 _cell_length_c 8.3029512544 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.6034761773 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6864176331 0.8559464836 0.7651617795 S2 -0.0456008000 3 C8_0 C -0.7301456768 0.8739491858 0.5808749301 C3 0.4517458000 2 C11_0 C -0.6175208300 0.8521097981 0.6788923162 C3 0.0995224000 2 N0_0 N -0.7930244424 0.8812738535 0.5506097321 N -0.5066723000 2 C9_0 C -0.6915068401 0.8786647317 0.4567881518 C3 -0.4854364000 2 C1_0 C -0.5579342926 0.8316254362 0.7817273028 C4 -0.1639421000 3 C10_0 C -0.6278103156 0.8667564161 0.5148914597 C3 -0.1193350000 2 C2_0 C -0.8389516201 0.8755266523 0.6494548147 C3 0.4659746000 2 H0_0 H -0.8112344724 0.8905276471 0.4304089048 H 0.3325750000 0 C0_0 C -0.7156185487 0.8887448042 0.2929910219 C2 0.5043514000 1 H1_0 H -0.5204449310 0.8759441143 0.7398237387 H 0.0677642000 0 H2_0 H -0.5451950240 0.7520001944 0.7758317391 H 0.0677642000 0 H3_0 H -0.5604483085 0.8499686601 0.9096883066 H 0.0677642000 0 H8_0 H -0.5916615882 0.8710947329 0.4353233193 H 0.1201610000 0 C3_0 C -0.9024928677 0.8807966987 0.5814710401 C3 -0.3694294000 2 C7_0 C -0.8273217457 0.8656358784 0.8195743597 C3 -0.1393062000 2 N2_0 N -0.7378797797 0.8952380608 0.1581332160 N -0.4826460000 1 N1_0 N -0.9208863516 0.8926009465 0.4110454531 N 0.6580224000 2 C4_0 C -0.9502272244 0.8750819332 0.6815773686 C3 -0.0094750000 2 C6_0 C -0.8749432051 0.8610886613 0.9158545263 C3 -0.1201610000 2 H7_0 H -0.7804140428 0.8644434576 0.8802726831 H 0.1201610000 0 O0_0 O -0.9768923202 0.8960321039 0.3596818487 O1 -0.3770620000 2 O1_0 O -0.8798083284 0.8993412791 0.3151138477 O1 -0.3770620000 2 C5_0 C -0.9368958783 0.8651587568 0.8472628466 C3 -0.1201610000 2 H4_0 H -0.9974357571 0.8800009785 0.6236352276 H 0.1201610000 0 H6_0 H -0.8638323398 0.8562508022 1.0469296806 H 0.1201610000 0 H5_0 H -0.9738789703 0.8620141166 0.9245409503 H 0.1201610000 0 C9_1 C -0.6127972493 1.0790247696 0.9424704182 C3 -0.4854364000 2 C0_1 C -0.5927655035 1.0293234560 1.0883392997 C2 0.5043514000 1 C8_1 C -0.6736531786 1.1116040034 0.8977977803 C3 0.4517458000 2 C10_1 C -0.5740983079 1.0921357510 0.8161441383 C3 -0.1193350000 2 N2_1 N -0.5739986545 0.9848673760 1.2055706309 N -0.4826460000 1 S0_1 S -0.6813944582 1.1543151208 0.6999183162 S2 -0.0456008000 3 N0_1 N -0.7182119365 1.1124614788 1.0011297610 N -0.5066723000 2 C11_1 C -0.6044307798 1.1310503486 0.6770081673 C3 0.0995224000 2 H8_1 H -0.5257815488 1.0699362196 0.8268450497 H 0.1201610000 0 C2_1 C -0.7811749243 1.1210422683 0.9724719984 C3 0.4659746000 2 H0_1 H -0.7039781291 1.1046001320 1.1236762527 H 0.3325750000 0 C1_1 C -0.5800782691 1.1489499679 0.5190103096 C4 -0.1639421000 3 C3_1 C -0.8179119809 1.1242782226 1.1051223799 C3 -0.3694294000 2 C7_1 C -0.8130258177 1.1247189307 0.8145237895 C3 -0.1393062000 2 H1_1 H -0.5798120827 1.2287741029 0.4865281156 H 0.0677642000 0 H2_1 H -0.5325903282 1.1206998430 0.5265855190 H 0.0677642000 0 H3_1 H -0.6073547691 1.1089030731 0.4199291456 H 0.0677642000 0 N1_1 N -0.7916917683 1.1209114240 1.2719449885 N 0.6580224000 2 C4_1 C -0.8825498387 1.1312959946 1.0763653367 C3 -0.0094750000 2 C6_1 C -0.8766649387 1.1325176781 0.7893362965 C3 -0.1201610000 2 H7_1 H -0.7879024095 1.1188078576 0.7090149916 H 0.1201610000 0 O0_1 O -0.8262999835 1.1212387011 1.3813514523 O1 -0.3770620000 2 O1_1 O -0.7334524503 1.1189994297 1.3049868198 O1 -0.3770620000 2 C5_1 C -0.9120315902 1.1363206778 0.9202641200 C3 -0.1201610000 2 H4_1 H -0.9079911235 1.1324044358 1.1815324990 H 0.1201610000 0 H6_1 H -0.8994395146 1.1342419462 0.6654675566 H 0.1201610000 0 H5_1 H -0.9620620158 1.1410576923 0.8966556189 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1215 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9349869528 _cell_length_b 14.5416779144 _cell_length_c 20.4313822392 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7968347234 0.5804387251 0.6089857380 S2 -0.0456008000 3 C8_0 C 0.9159736529 0.4689627500 0.6271681785 C3 0.4517458000 2 C11_0 C 0.6447374556 0.5504727697 0.5320367080 C3 0.0995224000 2 N0_0 N 1.0591658448 0.4382646315 0.6844066658 N -0.5066723000 2 C9_0 C 0.8352891093 0.4105495342 0.5746592954 C3 -0.4854364000 2 C1_0 C 0.5071138612 0.6234305086 0.4879835025 C4 -0.1639421000 3 C10_0 C 0.6790658973 0.4580178190 0.5212902120 C3 -0.1193350000 2 C2_0 C 1.1847838533 0.4843734071 0.7378035508 C3 0.4659746000 2 H0_0 H 1.0855504849 0.3677752272 0.6897278699 H 0.3325750000 0 C0_0 C 0.9194793519 0.3162447265 0.5747576910 C2 0.5043514000 1 H1_0 H 0.3690722721 0.5917021392 0.4472296250 H 0.0677642000 0 H2_0 H 0.7098381211 0.6664059730 0.4668574681 H 0.0677642000 0 H3_0 H 0.3308140242 0.6694301925 0.5138312863 H 0.0677642000 0 H8_0 H 0.5935939256 0.4226696709 0.4772781269 H 0.1201610000 0 C3_0 C 1.3284030052 0.4346908193 0.7919090701 C3 -0.3694294000 2 C7_0 C 1.1838529194 0.5811600725 0.7429267316 C3 -0.1393062000 2 N2_0 N 0.9996295924 0.2387272845 0.5759632997 N -0.4826460000 1 N1_0 N 1.3365176353 0.3363985906 0.7947170177 N 0.6580224000 2 C4_0 C 1.4686831980 0.4817214019 0.8457806439 C3 -0.0094750000 2 C6_0 C 1.3158763117 0.6254777077 0.7970222525 C3 -0.1201610000 2 H7_0 H 1.0764327093 0.6233067683 0.7042428937 H 0.1201610000 0 O0_0 O 1.4680085072 0.2972607174 0.8428286596 O1 -0.3770620000 2 O1_0 O 1.2072157581 0.2905261887 0.7479538478 O1 -0.3770620000 2 C5_0 C 1.4626157506 0.5763558073 0.8489498206 C3 -0.1201610000 2 H4_0 H 1.5824961889 0.4405294141 0.8843513656 H 0.1201610000 0 H6_0 H 1.3070429947 0.7000570332 0.7987656253 H 0.1201610000 0 H5_0 H 1.5709525925 0.6131869257 0.8903171031 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1216 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2925989606 _cell_length_b 20.4439637134 _cell_length_c 7.2198533847 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.3737111028 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8907478627 0.2087276443 -0.4361373219 S2 -0.0456008000 3 C8_0 C -0.6845107274 0.2018474703 -0.3333444501 C3 0.4517458000 2 C11_0 C -0.8850977525 0.2935274200 -0.4322879015 C3 0.0995224000 2 N0_0 N -0.5977489895 0.1442707688 -0.2995499748 N -0.5066723000 2 C9_0 C -0.6138007057 0.2641923755 -0.3014384188 C3 -0.4854364000 2 C1_0 C -1.0386112011 0.3318839039 -0.4947900674 C4 -0.1639421000 3 C10_0 C -0.7299785603 0.3155970016 -0.3587464796 C3 -0.1193350000 2 C2_0 C -0.6534159696 0.0815318417 -0.2860218728 C3 0.4659746000 2 H0_0 H -0.4713649885 0.1461189300 -0.2855568518 H 0.3325750000 0 C0_0 C -0.4471185436 0.2751305098 -0.2195854113 C2 0.5043514000 1 H1_0 H -1.0115512615 0.3842574957 -0.4768056714 H 0.0677642000 0 H2_0 H -1.1323607668 0.3187683297 -0.4127777919 H 0.0677642000 0 H3_0 H -1.0936449385 0.3230376102 -0.6437954468 H 0.0677642000 0 H8_0 H -0.7007855766 0.3674042141 -0.3407048691 H 0.1201610000 0 C3_0 C -0.5437606562 0.0266933659 -0.2716239061 C3 -0.3694294000 2 C7_0 C -0.8198056214 0.0672149273 -0.2840716370 C3 -0.1393062000 2 N2_0 N -0.3091765610 0.2854816279 -0.1512963446 N -0.4826460000 1 N1_0 N -0.3702084069 0.0337453000 -0.2601130564 N 0.6580224000 2 C4_0 C -0.6043103604 -0.0375529415 -0.2708709287 C3 -0.0094750000 2 C6_0 C -0.8762696799 0.0037077978 -0.2792507661 C3 -0.1201610000 2 H7_0 H -0.9065720073 0.1069989419 -0.2836131635 H 0.1201610000 0 O0_0 O -0.3099908375 0.0904381058 -0.2635898442 O1 -0.3770620000 2 O1_0 O -0.2817206165 -0.0161823067 -0.2477450137 O1 -0.3770620000 2 C5_0 C -0.7689844181 -0.0495856837 -0.2779860105 C3 -0.1201610000 2 H4_0 H -0.5174372041 -0.0775016894 -0.2670760972 H 0.1201610000 0 H6_0 H -1.0060133472 -0.0041344383 -0.2769550844 H 0.1201610000 0 H5_0 H -0.8131073254 -0.0997733385 -0.2826215782 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1217 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.0092225771 _cell_length_b 3.8297191354 _cell_length_c 15.2227365560 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.0934356690 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8234720713 0.7832142248 -0.2995708147 S2 -0.0456008000 3 C8_0 C -0.8045474339 0.6550195461 -0.1880656839 C3 0.4517458000 2 C11_0 C -0.9054366051 0.6880105188 -0.3095672706 C3 0.0995224000 2 N0_0 N -0.7444271039 0.6875313725 -0.1314958267 N -0.5066723000 2 C9_0 C -0.8604716719 0.5440507161 -0.1600896297 C3 -0.4854364000 2 C1_0 C -0.9523974575 0.7331221746 -0.3969472879 C4 -0.1639421000 3 C10_0 C -0.9174877257 0.5662007170 -0.2300212818 C3 -0.1193350000 2 C2_0 C -0.6838433691 0.6327171317 -0.1494110982 C3 0.4659746000 2 H0_0 H -0.7423213801 0.7624001406 -0.0657225048 H 0.3325750000 0 C0_0 C -0.8587682305 0.4089295397 -0.0734359580 C2 0.5043514000 1 H1_0 H -0.9347617582 0.6011173151 -0.4513147913 H 0.0677642000 0 H2_0 H -0.9593725663 1.0093742039 -0.4158210077 H 0.0677642000 0 H3_0 H -0.9997934574 0.6222161824 -0.3924239004 H 0.0677642000 0 H8_0 H -0.9655064876 0.4857055411 -0.2216858798 H 0.1201610000 0 C3_0 C -0.6262927239 0.7159397086 -0.0840127958 C3 -0.3694294000 2 C7_0 C -0.6750060713 0.4890419406 -0.2314636364 C3 -0.1393062000 2 N2_0 N -0.8569559202 0.2895503131 -0.0021231892 N -0.4826460000 1 N1_0 N -0.6287142872 0.8716440020 0.0009621367 N 0.6580224000 2 C4_0 C -0.5642031290 0.6547542800 -0.1016236964 C3 -0.0094750000 2 C6_0 C -0.6134641739 0.4287536969 -0.2473548062 C3 -0.1201610000 2 H7_0 H -0.7174044143 0.4199141160 -0.2829264425 H 0.1201610000 0 O0_0 O -0.6831247415 0.9112920238 0.0229210813 O1 -0.3770620000 2 O1_0 O -0.5770038928 0.9685529628 0.0514251870 O1 -0.3770620000 2 C5_0 C -0.5574395597 0.5106368221 -0.1822465962 C3 -0.1201610000 2 H4_0 H -0.5219079808 0.7266118687 -0.0505350921 H 0.1201610000 0 H6_0 H -0.6090372237 0.3185664995 -0.3117776752 H 0.1201610000 0 H5_0 H -0.5090199578 0.4596697820 -0.1943687953 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1218 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 12.1183258196 _cell_length_b 13.3271811983 _cell_length_c 14.8947186231 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2398878938 0.6058181749 0.6152687633 S2 -0.0456008000 3 C8_0 C 0.1556237016 0.6240992018 0.7071255739 C3 0.4517458000 2 C11_0 C 0.3587240046 0.5997034287 0.6806361402 C3 0.0995224000 2 N0_0 N 0.0431629183 0.6348711292 0.7076645038 N -0.5066723000 2 C9_0 C 0.2187548735 0.6258592999 0.7861884258 C3 -0.4854364000 2 C1_0 C 0.4683849217 0.5823875564 0.6379903582 C4 -0.1639421000 3 C10_0 C 0.3337620990 0.6115537756 0.7696459528 C3 -0.1193350000 2 C2_0 C -0.0333787974 0.6362433514 0.6400276173 C3 0.4659746000 2 H0_0 H 0.0055460793 0.6399154122 0.7700128050 H 0.3325750000 0 C0_0 C 0.1698768672 0.6435687023 0.8703313805 C2 0.5043514000 1 H1_0 H 0.4849100098 0.6377794038 0.5850553739 H 0.0677642000 0 H2_0 H 0.4730061306 0.5078899631 0.6064607373 H 0.0677642000 0 H3_0 H 0.5329681513 0.5872081382 0.6894683404 H 0.0677642000 0 H8_0 H 0.3955145257 0.6110841339 0.8226688702 H 0.1201610000 0 C3_0 C -0.1489477267 0.6333918094 0.6609931480 C3 -0.3694294000 2 C7_0 C -0.0048344500 0.6408481259 0.5481354612 C3 -0.1393062000 2 N2_0 N 0.1246652946 0.6601122849 0.9383102384 N -0.4826460000 1 N1_0 N -0.1898692644 0.6367448325 0.7514329898 N 0.6580224000 2 C4_0 C -0.2281093129 0.6282852852 0.5922354363 C3 -0.0094750000 2 C6_0 C -0.0847246693 0.6385154190 0.4817273237 C3 -0.1201610000 2 H7_0 H 0.0810695467 0.6504535058 0.5288775736 H 0.1201610000 0 O0_0 O -0.1223999922 0.6458354037 0.8159413074 O1 -0.3770620000 2 O1_0 O -0.2911875332 0.6317704377 0.7650025139 O1 -0.3770620000 2 C5_0 C -0.1972135815 0.6299474425 0.5030157424 C3 -0.1201610000 2 H4_0 H -0.3144313492 0.6251765655 0.6116839933 H 0.1201610000 0 H6_0 H -0.0603482314 0.6451831894 0.4115281703 H 0.1201610000 0 H5_0 H -0.2589539629 0.6283547778 0.4499389279 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1219 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9059645606 _cell_length_b 8.7064154310 _cell_length_c 35.1292124396 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.5078468809 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0082337053 0.4362294329 -0.1454782610 S2 -0.0456008000 3 C8_0 C -0.8926202263 0.6261825535 -0.1502964242 C3 0.4517458000 2 C11_0 C -0.8904374557 0.3871982433 -0.1903085767 C3 0.0995224000 2 N0_0 N -0.9362591537 0.7445115362 -0.1252411887 N -0.5066723000 2 C9_0 C -0.7569636575 0.6480957484 -0.1854661985 C3 -0.4854364000 2 C1_0 C -0.9318565549 0.2268894141 -0.2045787156 C4 -0.1639421000 3 C10_0 C -0.7613480265 0.5115243753 -0.2079701079 C3 -0.1193350000 2 C2_0 C -1.0567128092 0.7455779309 -0.0899743307 C3 0.4659746000 2 H0_0 H -0.8906767592 0.8546716763 -0.1346695852 H 0.3325750000 0 C0_0 C -0.6192547179 0.7888056311 -0.1965338921 C2 0.5043514000 1 H1_0 H -1.1981267586 0.1860963142 -0.2050513740 H 0.0677642000 0 H2_0 H -0.7725384435 0.1455760976 -0.1868142000 H 0.0677642000 0 H3_0 H -0.8545075440 0.2208627356 -0.2337301445 H 0.0677642000 0 H8_0 H -0.6688329302 0.5054865539 -0.2362040078 H 0.1201610000 0 C3_0 C -1.1193903890 0.8876827329 -0.0710800725 C3 -0.3694294000 2 C7_0 C -1.1262708160 0.6092933371 -0.0700793720 C3 -0.1393062000 2 N2_0 N -0.4934521611 0.9040430715 -0.2052836616 N -0.4826460000 1 N1_0 N -1.0554554518 1.0356133883 -0.0873717267 N 0.6580224000 2 C4_0 C -1.2436805719 0.8884185555 -0.0348517337 C3 -0.0094750000 2 C6_0 C -1.2477353710 0.6134562473 -0.0344030292 C3 -0.1201610000 2 H7_0 H -1.0772011590 0.4978044083 -0.0824008090 H 0.1201610000 0 O0_0 O -0.9192138728 1.0411196807 -0.1186360726 O1 -0.3770620000 2 O1_0 O -1.1325022940 1.1544049176 -0.0702558583 O1 -0.3770620000 2 C5_0 C -1.3071634065 0.7532325295 -0.0161845298 C3 -0.1201610000 2 H4_0 H -1.2830354413 0.9999192340 -0.0220544012 H 0.1201610000 0 H6_0 H -1.2926918288 0.5047283310 -0.0203583786 H 0.1201610000 0 H5_0 H -1.3981192492 0.7557588683 0.0121777365 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1220 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 14.5253227561 _cell_length_b 21.1628072929 _cell_length_c 3.9401098063 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5673874096 0.2958854212 0.3602588155 S2 -0.0456008000 3 C8_0 C 0.6728898108 0.2729213579 0.5204364488 C3 0.4517458000 2 C11_0 C 0.5938598403 0.3756982257 0.3902806440 C3 0.0995224000 2 N0_0 N 0.7029420416 0.2122767012 0.5755939744 N -0.5066723000 2 C9_0 C 0.7262672582 0.3262801156 0.5990113895 C3 -0.4854364000 2 C1_0 C 0.5257955914 0.4237927629 0.2760836784 C4 -0.1639421000 3 C10_0 C 0.6801428817 0.3841789694 0.5224365246 C3 -0.1193350000 2 C2_0 C 0.6655066389 0.1549195957 0.4938180428 C3 0.4659746000 2 H0_0 H 0.7664891167 0.2070818202 0.6925344915 H 0.3325750000 0 C0_0 C 0.8151557958 0.3221074156 0.7412082564 C2 0.5043514000 1 H1_0 H 0.4624775160 0.4225927846 0.4284040484 H 0.0677642000 0 H2_0 H 0.5048158414 0.4160232802 0.0120172734 H 0.0677642000 0 H3_0 H 0.5561779412 0.4709899592 0.2970240207 H 0.0677642000 0 H8_0 H 0.7101480764 0.4306610909 0.5637274272 H 0.1201610000 0 C3_0 C 0.7124247466 0.0975701813 0.5833354665 C3 -0.3694294000 2 C7_0 C 0.5806458927 0.1481633063 0.3219914167 C3 -0.1393062000 2 N2_0 N 0.8885766115 0.3181548071 0.8625900354 N -0.4826460000 1 N1_0 N 0.7957874630 0.0970707777 0.7761910815 N 0.6580224000 2 C4_0 C 0.6768416250 0.0382807630 0.4894397212 C3 -0.0094750000 2 C6_0 C 0.5465844409 0.0893934169 0.2354001504 C3 -0.1201610000 2 H7_0 H 0.5398519517 0.1890741136 0.2504871769 H 0.1201610000 0 O0_0 O 0.8350181851 0.1488922596 0.8494184069 O1 -0.3770620000 2 O1_0 O 0.8282670977 0.0454504431 0.8720832457 O1 -0.3770620000 2 C5_0 C 0.5950340265 0.0337921028 0.3130697388 C3 -0.1201610000 2 H4_0 H 0.7163143448 -0.0033630577 0.5597895174 H 0.1201610000 0 H6_0 H 0.4811802661 0.0878178565 0.1004945044 H 0.1201610000 0 H5_0 H 0.5686977061 -0.0120981964 0.2344762510 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1221 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_1' _symmetry_Int_Tables_number 76 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -y,x,z+1/4 4 y,-x,z+3/4 _cell_length_a 5.8004412026 _cell_length_b 5.8004412026 _cell_length_c 70.8539603000 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7266720865 -0.6604337081 -0.3192289246 S2 -0.0456008000 3 C8_0 C -0.5031214753 -0.8429969159 -0.3131266797 C3 0.4517458000 2 C11_0 C -0.8144527002 -0.8358470211 -0.3378572003 C3 0.0995224000 2 N0_0 N -0.3449860583 -0.8143792779 -0.2989911404 N -0.5066723000 2 C9_0 C -0.4982460795 -1.0339646960 -0.3253077782 C3 -0.4854364000 2 C1_0 C -1.0081932052 -0.7670330631 -0.3505106411 C4 -0.1639421000 3 C10_0 C -0.6779558703 -1.0274179417 -0.3390453673 C3 -0.1193350000 2 C2_0 C -0.3215974085 -0.6529713797 -0.2850580272 C3 0.4659746000 2 H0_0 H -0.2138914329 -0.9361315008 -0.2982487496 H 0.3325750000 0 C0_0 C -0.3242913573 -1.2027124524 -0.3244708077 C2 0.5043514000 1 H1_0 H -0.9565749903 -0.6274342177 -0.3601449053 H 0.0677642000 0 H2_0 H -1.1585946290 -0.7052307006 -0.3426259461 H 0.0677642000 0 H3_0 H -1.0608094962 -0.9146235032 -0.3591718378 H 0.0677642000 0 H8_0 H -0.7049929776 -1.1639565370 -0.3493281149 H 0.1201610000 0 C3_0 C -0.1304940613 -0.6668838848 -0.2722186633 C3 -0.3694294000 2 C7_0 C -0.4781724348 -0.4694683627 -0.2822464692 C3 -0.1393062000 2 N2_0 N -0.1740587538 -1.3375374696 -0.3238238381 N -0.4826460000 1 N1_0 N 0.0387307254 -0.8465716887 -0.2731291035 N 0.6580224000 2 C4_0 C -0.1013365472 -0.5020081629 -0.2578718933 C3 -0.0094750000 2 C6_0 C -0.4475738230 -0.3101299224 -0.2679280054 C3 -0.1201610000 2 H7_0 H -0.6277920391 -0.4511045913 -0.2913780995 H 0.1201610000 0 O0_0 O 0.0253541520 -0.9993488457 -0.2858805874 O1 -0.3770620000 2 O1_0 O 0.1987105115 -0.8492155774 -0.2613229438 O1 -0.3770620000 2 C5_0 C -0.2577413482 -0.3248008339 -0.2556393549 C3 -0.1201610000 2 H4_0 H 0.0463538733 -0.5187556114 -0.2485370939 H 0.1201610000 0 H6_0 H -0.5734095913 -0.1716297590 -0.2663576454 H 0.1201610000 0 H5_0 H -0.2333545865 -0.1988996102 -0.2444141227 H 0.1201610000 0 H1_1 H -0.4255731455 -0.3554685677 -0.3704086644 H 0.0677642000 0 C1_1 C -0.2753183092 -0.3038977993 -0.3788147346 C4 -0.1639421000 3 C11_1 C -0.3368499855 -0.1023970598 -0.3908999356 C3 0.0995224000 2 H2_1 H -0.1346395980 -0.2637251965 -0.3689195282 H 0.0677642000 0 H3_1 H -0.2185284184 -0.4520067706 -0.3872063237 H 0.0677642000 0 S0_1 S -0.1638153791 -0.0190178316 -0.4098215394 S2 -0.0456008000 3 C10_1 C -0.5234005277 0.0402354502 -0.3892882270 C3 -0.1193350000 2 C8_1 C -0.3425282547 0.2087063178 -0.4156553084 C3 0.4517458000 2 C9_1 C -0.5299712723 0.2184705865 -0.4031307391 C3 -0.4854364000 2 H8_1 H -0.6554432420 0.0199390157 -0.3785467625 H 0.1201610000 0 N0_1 N -0.3139011678 0.3658624547 -0.4298689373 N -0.5066723000 2 C0_1 C -0.6983754089 0.3928864886 -0.4038326085 C2 0.5043514000 1 C2_1 C -0.1524942478 0.3884861167 -0.4438103280 C3 0.4659746000 2 H0_1 H -0.4351253454 0.4974299126 -0.4306263971 H 0.3325750000 0 N2_1 N -0.8347859984 0.5417761192 -0.4043229590 N -0.4826460000 1 C3_1 C -0.1666095850 0.5788130354 -0.4567290440 C3 -0.3694294000 2 C7_1 C 0.0315036970 0.2322234235 -0.4465256320 C3 -0.1393062000 2 N1_1 N -0.3463141906 0.7480600051 -0.4558753209 N 0.6580224000 2 C4_1 C -0.0017901836 0.6072294073 -0.4710890269 C3 -0.0094750000 2 C6_1 C 0.1907001461 0.2620287181 -0.4608689914 C3 -0.1201610000 2 H7_1 H 0.0504330395 0.0835905659 -0.4372945711 H 0.1201610000 0 O0_1 O -0.3486409332 0.9078314648 -0.4676985853 O1 -0.3770620000 2 O1_1 O -0.4994285791 0.7349645801 -0.4431470668 O1 -0.3770620000 2 C5_1 C 0.1755489470 0.4508236423 -0.4732595622 C3 -0.1201610000 2 H4_1 H -0.0186653725 0.7543439320 -0.4804837454 H 0.1201610000 0 H6_1 H 0.3294551313 0.1363711209 -0.4623842475 H 0.1201610000 0 H5_1 H 0.3013260844 0.4745023796 -0.4845045799 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1222 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3476168514 _cell_length_b 8.3221821184 _cell_length_c 22.2473043048 _cell_angle_alpha 91.9216012381 _cell_angle_beta 92.6735960833 _cell_angle_gamma 63.0145656676 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7643715761 0.5001924012 0.3971073558 S2 -0.0456008000 3 C8_0 C 0.5068073162 0.6480292130 0.3946029145 C3 0.4517458000 2 C11_0 C 0.7559234339 0.4185385806 0.3245930293 C3 0.0995224000 2 N0_0 N 0.4001513021 0.7709698016 0.4381648558 N -0.5066723000 2 C9_0 C 0.4173872092 0.6319729687 0.3390418036 C3 -0.4854364000 2 C1_0 C 0.9453828085 0.2776074680 0.2973876221 C4 -0.1639421000 3 C10_0 C 0.5618988397 0.5015300389 0.2998774661 C3 -0.1193350000 2 C2_0 C 0.4475534180 0.7883947256 0.4975716625 C3 0.4659746000 2 H0_0 H 0.2605053457 0.8755597654 0.4251434058 H 0.3325750000 0 C0_0 C 0.2063044249 0.7294714790 0.3253765526 C2 0.5043514000 1 H1_0 H 1.0320424771 0.1673070761 0.3287474157 H 0.0677642000 0 H2_0 H 1.0462035062 0.3343352717 0.2836317965 H 0.0677642000 0 H3_0 H 0.9041779388 0.2193821615 0.2571939488 H 0.0677642000 0 H8_0 H 0.5184992597 0.4697920566 0.2553976620 H 0.1201610000 0 C3_0 C 0.3195167842 0.9463326612 0.5315098104 C3 -0.3694294000 2 C7_0 C 0.6201216530 0.6555901808 0.5283393972 C3 -0.1393062000 2 N2_0 N 0.0304518160 0.8100273743 0.3144529098 N -0.4826460000 1 N1_0 N 0.1444550039 1.0942616120 0.5050471044 N 0.6580224000 2 C4_0 C 0.3623892085 0.9640066296 0.5929029542 C3 -0.0094750000 2 C6_0 C 0.6614286444 0.6771886941 0.5885748050 C3 -0.1201610000 2 H7_0 H 0.7215620251 0.5317445952 0.5052647192 H 0.1201610000 0 O0_0 O 0.0896390476 1.0801109355 0.4509484385 O1 -0.3770620000 2 O1_0 O 0.0493937203 1.2341640300 0.5352697169 O1 -0.3770620000 2 C5_0 C 0.5323512163 0.8310144071 0.6214381589 C3 -0.1201610000 2 H4_0 H 0.2566610588 1.0834309112 0.6171246751 H 0.1201610000 0 H6_0 H 0.7956559415 0.5702507851 0.6103870869 H 0.1201610000 0 H5_0 H 0.5648649667 0.8452363233 0.6690286747 H 0.1201610000 0 H3_1 H 0.4544844415 0.8230994431 0.2324946543 H 0.0677642000 0 C1_1 C 0.3457530785 0.8642833215 0.1938048501 C4 -0.1639421000 3 C11_1 C 0.4533397929 0.7737239700 0.1379102425 C3 0.0995224000 2 H1_1 H 0.2767193688 1.0118832507 0.1908442411 H 0.0677642000 0 H2_1 H 0.2229129058 0.8284821799 0.2028946701 H 0.0677642000 0 S0_1 S 0.3474332350 0.8659102447 0.0683925283 S2 -0.0456008000 3 C10_1 C 0.6330296239 0.6196806550 0.1314918751 C3 -0.1193350000 2 C8_1 C 0.5437802672 0.6989432539 0.0296756513 C3 0.4517458000 2 C9_1 C 0.6861378902 0.5738594767 0.0701670023 C3 -0.4854364000 2 H8_1 H 0.7286553949 0.5417568760 0.1691637630 H 0.1201610000 0 N0_1 N 0.5656175496 0.6824262323 -0.0313053889 N -0.5066723000 2 C0_1 C 0.8579944314 0.4194985506 0.0502064756 C2 0.5043514000 1 C2_1 C 0.4571268742 0.7925096878 -0.0777764691 C3 0.4659746000 2 H0_1 H 0.6936409427 0.5711231854 -0.0465525634 H 0.3325750000 0 N2_1 N 0.9961313610 0.2908969514 0.0314980654 N -0.4826460000 1 C3_1 C 0.5252184148 0.7449023732 -0.1382849726 C3 -0.3694294000 2 C7_1 C 0.2780017832 0.9562834447 -0.0698931750 C3 -0.1393062000 2 N1_1 N 0.7075931884 0.5865870976 -0.1525909669 N 0.6580224000 2 C4_1 C 0.4140797847 0.8560732781 -0.1867540952 C3 -0.0094750000 2 C6_1 C 0.1726648617 1.0636185822 -0.1181882019 C3 -0.1201610000 2 H7_1 H 0.2194623280 1.0032965723 -0.0253104023 H 0.1201610000 0 O0_1 O 0.8063800313 0.4757427463 -0.1113373924 O1 -0.3770620000 2 O1_1 O 0.7669080354 0.5587480082 -0.2054952324 O1 -0.3770620000 2 C5_1 C 0.2385676486 1.0138616546 -0.1773618411 C3 -0.1201610000 2 H4_1 H 0.4723412298 0.8136687146 -0.2315922974 H 0.1201610000 0 H6_1 H 0.0377276621 1.1903477959 -0.1098112304 H 0.1201610000 0 H5_1 H 0.1545279040 1.0988121993 -0.2152958627 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1223 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1479323714 _cell_length_b 15.9738612664 _cell_length_c 12.7481453125 _cell_angle_alpha 90.0000000000 _cell_angle_beta 46.9734360828 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.9491331476 0.8475264618 0.9668710410 S2 -0.0456008000 3 C8_0 C -2.1375502512 0.8777358754 0.9530177729 C3 0.4517458000 2 C11_0 C -2.1324312710 0.7733718514 1.0986679408 C3 0.0995224000 2 N0_0 N -2.1059081302 0.9367098994 0.8627778561 N -0.5066723000 2 C9_0 C -2.3362385263 0.8308664394 1.0481735974 C3 -0.4854364000 2 C1_0 C -2.0681194158 0.7203986819 1.1618546817 C4 -0.1639421000 3 C10_0 C -2.3305549500 0.7727523214 1.1308047304 C3 -0.1193350000 2 C2_0 C -1.9335113195 0.9911824651 0.7674434214 C3 0.4659746000 2 H0_0 H -2.2310922898 0.9422139788 0.8611227804 H 0.3325750000 0 C0_0 C -2.5121751264 0.8383224213 1.0519483467 C2 0.5043514000 1 H1_0 H -2.0310647485 0.7581770845 1.2155271520 H 0.0677642000 0 H2_0 H -1.9196014316 0.6820399867 1.0797257594 H 0.0677642000 0 H3_0 H -2.2080110841 0.6780478710 1.2400740507 H 0.0677642000 0 H8_0 H -2.4706306080 0.7319614743 1.2118689193 H 0.1201610000 0 C3_0 C -1.9388923964 1.0417907856 0.6768547883 C3 -0.3694294000 2 C7_0 C -1.7477650700 1.0020273332 0.7539086996 C3 -0.1393062000 2 N2_0 N -2.6525296917 0.8444654674 1.0491663732 N -0.4826460000 1 N1_0 N -2.1166442142 1.0373749182 0.6787314394 N 0.6580224000 2 C4_0 C -1.7678286416 1.1000452486 0.5818068208 C3 -0.0094750000 2 C6_0 C -1.5807107270 1.0598159948 0.6594069619 C3 -0.1201610000 2 H7_0 H -1.7350677654 0.9658161409 0.8203818298 H 0.1201610000 0 O0_0 O -2.2808162616 0.9882584167 0.7656789576 O1 -0.3770620000 2 O1_0 O -2.1081332092 1.0828295867 0.5955024637 O1 -0.3770620000 2 C5_0 C -1.5904181493 1.1096438776 0.5730426864 C3 -0.1201610000 2 H4_0 H -1.7812961312 1.1370937450 0.5164186651 H 0.1201610000 0 H6_0 H -1.4411521305 1.0660754707 0.6533142534 H 0.1201610000 0 H5_0 H -1.4599141602 1.1556577187 0.5000494730 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1224 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0487004780 _cell_length_b 11.5615086269 _cell_length_c 13.0005736356 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.0884326577 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1119962548 0.0813731968 -0.2391767551 S2 -0.0456008000 3 C8_0 C 0.0871093124 0.0253847149 -0.2220614467 C3 0.4517458000 2 C11_0 C -0.1557101571 0.0049682224 -0.3533599834 C3 0.0995224000 2 N0_0 N 0.2083630234 0.0576319507 -0.1481547732 N -0.5066723000 2 C9_0 C 0.1160356704 -0.0526369670 -0.3015320307 C3 -0.4854364000 2 C1_0 C -0.3201011941 0.0176733017 -0.4126684019 C4 -0.1639421000 3 C10_0 C -0.0233131993 -0.0624481142 -0.3755488577 C3 -0.1193350000 2 C2_0 C 0.1994500417 0.1172301241 -0.0577168934 C3 0.4659746000 2 H0_0 H 0.3305179718 0.0374571073 -0.1612541748 H 0.3325750000 0 C0_0 C 0.2668692888 -0.1138415593 -0.3052750146 C2 0.5043514000 1 H1_0 H -0.4227858246 -0.0105352779 -0.3673027358 H 0.0677642000 0 H2_0 H -0.3217895188 -0.0370747870 -0.4816946796 H 0.0677642000 0 H3_0 H -0.3437785040 0.1074761499 -0.4377161453 H 0.0677642000 0 H8_0 H -0.0238773504 -0.1182440642 -0.4428875259 H 0.1201610000 0 C3_0 C 0.3487196903 0.1542086750 -0.0002168126 C3 -0.3694294000 2 C7_0 C 0.0467946680 0.1434088688 -0.0156552495 C3 -0.1393062000 2 N2_0 N 0.3931698791 -0.1641311307 -0.3065429467 N -0.4826460000 1 N1_0 N 0.5117314405 0.1336657524 -0.0346962233 N 0.6580224000 2 C4_0 C 0.3418025449 0.2088602249 0.0957986112 C3 -0.0094750000 2 C6_0 C 0.0428198393 0.1983017661 0.0788508112 C3 -0.1201610000 2 H7_0 H -0.0707913888 0.1169672709 -0.0552190482 H 0.1201610000 0 O0_0 O 0.5264702954 0.0719051038 -0.1138599108 O1 -0.3770620000 2 O1_0 O 0.6359006513 0.1752118574 0.0146905558 O1 -0.3770620000 2 C5_0 C 0.1904592092 0.2301787498 0.1358329790 C3 -0.1201610000 2 H4_0 H 0.4582102959 0.2302114908 0.1392256098 H 0.1201610000 0 H6_0 H -0.0777653934 0.2146436873 0.1090653063 H 0.1201610000 0 H5_0 H 0.1869537265 0.2689955793 0.2117718882 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1225 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.2893935320 _cell_length_b 6.8950135009 _cell_length_c 18.7209078004 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.8919429171 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1105299040 0.6835645689 -0.7849533678 S2 -0.0456008000 3 C8_0 C -0.0649355877 0.6838859694 -0.8554781394 C3 0.4517458000 2 C11_0 C -0.1028789488 0.6344228691 -0.7034985826 C3 0.0995224000 2 N0_0 N -0.0494238817 0.7240537833 -0.9370930405 N -0.5066723000 2 C9_0 C -0.0446873843 0.6466229444 -0.8157496022 C3 -0.4854364000 2 C1_0 C -0.1341573158 0.6125102184 -0.6195772304 C4 -0.1639421000 3 C10_0 C -0.0666587481 0.6196462675 -0.7295688028 C3 -0.1193350000 2 C2_0 C -0.0636485294 0.7596197267 -0.9877027218 C3 0.4659746000 2 H0_0 H -0.0215005233 0.7426579372 -0.9683299230 H 0.3325750000 0 C0_0 C -0.0065620627 0.6439226764 -0.8580466030 C2 0.5043514000 1 H1_0 H -0.1517893419 0.7411203108 -0.6008772100 H 0.0677642000 0 H2_0 H -0.1241260024 0.5912961042 -0.5760898072 H 0.0677642000 0 H3_0 H -0.1506962408 0.4850398139 -0.6147436684 H 0.0677642000 0 H8_0 H -0.0555878178 0.5916733924 -0.6888094120 H 0.1201610000 0 C3_0 C -0.0405308320 0.8248462066 -1.0698764127 C3 -0.3694294000 2 C7_0 C -0.1005680740 0.7336351646 -0.9639367574 C3 -0.1393062000 2 N2_0 N 0.0251508022 0.6426490503 -0.8947665950 N -0.4826460000 1 N1_0 N -0.0021711725 0.8457696275 -1.1033669983 N 0.6580224000 2 C4_0 C -0.0546421902 0.8675776350 -1.1222341627 C3 -0.0094750000 2 C6_0 C -0.1139124403 0.7745492933 -1.0167201564 C3 -0.1201610000 2 H7_0 H -0.1190194255 0.6771270677 -0.9034895737 H 0.1201610000 0 O0_0 O 0.0168566188 0.9000887999 -1.1753132046 O1 -0.3770620000 2 O1_0 O 0.0119949583 0.8066682223 -1.0586805442 O1 -0.3770620000 2 C5_0 C -0.0910909398 0.8442922185 -1.0961341541 C3 -0.1201610000 2 H4_0 H -0.0360306385 0.9169952580 -1.1838151765 H 0.1201610000 0 H6_0 H -0.1426410684 0.7506270970 -0.9953576071 H 0.1201610000 0 H5_0 H -0.1018631440 0.8774932645 -1.1369930578 H 0.1201610000 0 H8_1 H -0.1857994912 0.5180106782 -0.7054576185 H 0.1201610000 0 C10_1 C -0.2150825360 0.5309412658 -0.6772220754 C3 -0.1193350000 2 C9_1 C -0.2332583201 0.5655372939 -0.7233706496 C3 -0.4854364000 2 C11_1 C -0.2379832940 0.5170597545 -0.5948257344 C3 0.0995224000 2 C0_1 C -0.2156492609 0.5797103906 -0.8093282882 C2 0.5043514000 1 C8_1 C -0.2709812568 0.5781723792 -0.6740957023 C3 0.4517458000 2 S0_1 S -0.2825983956 0.5461550535 -0.5727651938 S2 -0.0456008000 3 C1_1 C -0.2293895892 0.4849165759 -0.5272528204 C4 -0.1639421000 3 N2_1 N -0.2008927697 0.5889959536 -0.8808647105 N -0.4826460000 1 N0_1 N -0.2941088586 0.5937948492 -0.7057272802 N -0.5066723000 2 H1_1 H -0.2103284125 0.3638688983 -0.5418840414 H 0.0677642000 0 H2_1 H -0.2168390353 0.6138294558 -0.5170080333 H 0.0677642000 0 H3_1 H -0.2535998204 0.4519851872 -0.4691541461 H 0.0677642000 0 C2_1 C -0.3301435531 0.6398508786 -0.6699793200 C3 0.4659746000 2 H0_1 H -0.2836091351 0.5629743075 -0.7673283310 H 0.3325750000 0 C3_1 C -0.3486622608 0.6362335740 -0.7171202304 C3 -0.3694294000 2 C7_1 C -0.3506382056 0.6960531756 -0.5872848746 C3 -0.1393062000 2 N1_1 N -0.3306936241 0.5886821832 -0.8021692664 N 0.6580224000 2 C4_1 C -0.3859098366 0.6782249826 -0.6804127284 C3 -0.0094750000 2 C6_1 C -0.3871643352 0.7370109802 -0.5526417044 C3 -0.1201610000 2 H7_1 H -0.3372893878 0.7105995437 -0.5505067261 H 0.1201610000 0 O0_1 O -0.2979515711 0.5326068764 -0.8364578929 O1 -0.3770620000 2 O1_1 O -0.3473152500 0.6018269770 -0.8418491713 O1 -0.3770620000 2 C5_1 C -0.4052340299 0.7256953850 -0.5986112100 C3 -0.1201610000 2 H4_1 H -0.3990716841 0.6706445264 -0.7178551724 H 0.1201610000 0 H6_1 H -0.4025731029 0.7772963144 -0.4883563154 H 0.1201610000 0 H5_1 H -0.4341101175 0.7537755917 -0.5705232523 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1226 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.5945238578 _cell_length_b 8.4404358486 _cell_length_c 25.2066848662 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.4012167759 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4059000403 0.8221328254 0.3347230490 S2 -0.0456008000 3 C8_0 C 0.3957580225 0.6548997489 0.2927220149 C3 0.4517458000 2 C11_0 C 0.4544480888 0.7160484015 0.4025430237 C3 0.0995224000 2 N0_0 N 0.3588130633 0.6473891893 0.2310836084 N -0.5066723000 2 C9_0 C 0.4281648457 0.5205749871 0.3308248841 C3 -0.4854364000 2 C1_0 C 0.4797027596 0.7986658237 0.4603687150 C4 -0.1639421000 3 C10_0 C 0.4622229561 0.5582509404 0.3930185823 C3 -0.1193350000 2 C2_0 C 0.3362448425 0.7633322828 0.1883221282 C3 0.4659746000 2 H0_0 H 0.3454623845 0.5355204199 0.2116480632 H 0.3325750000 0 C0_0 C 0.4220658310 0.3649928925 0.3091899315 C2 0.5043514000 1 H1_0 H 0.5204290410 0.7152344569 0.4990151166 H 0.0677642000 0 H2_0 H 0.4015218025 0.8438132524 0.4578893929 H 0.0677642000 0 H3_0 H 0.5386311807 0.8985977725 0.4709012653 H 0.0677642000 0 H8_0 H 0.4913932610 0.4693744622 0.4291373477 H 0.1201610000 0 C3_0 C 0.2966227942 0.7222057186 0.1253197349 C3 -0.3694294000 2 C7_0 C 0.3518787855 0.9262845585 0.2030071977 C3 -0.1393062000 2 N2_0 N 0.4141444690 0.2350814502 0.2911336973 N -0.4826460000 1 N1_0 N 0.2809437168 0.5618299576 0.1043135882 N 0.6580224000 2 C4_0 C 0.2738428127 0.8408694014 0.0812798441 C3 -0.0094750000 2 C6_0 C 0.3300827695 1.0405781101 0.1590828225 C3 -0.1201610000 2 H7_0 H 0.3841025160 0.9668900926 0.2498691261 H 0.1201610000 0 O0_0 O 0.2469968168 0.5331200041 0.0490080106 O1 -0.3770620000 2 O1_0 O 0.3016446053 0.4500494741 0.1422396212 O1 -0.3770620000 2 C5_0 C 0.2900787279 0.9988197916 0.0975097221 C3 -0.1201610000 2 H4_0 H 0.2440874760 0.8049495649 0.0341998205 H 0.1201610000 0 H6_0 H 0.3451301710 1.1642365083 0.1732133063 H 0.1201610000 0 H5_0 H 0.2729367183 1.0891743847 0.0630202058 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1227 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.6558138926 _cell_length_b 8.2405641628 _cell_length_c 14.0111875219 _cell_angle_alpha 87.6811059926 _cell_angle_beta 77.5114434854 _cell_angle_gamma 73.7156843192 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7614914369 0.5254629168 0.6951130809 S2 -0.0456008000 3 C8_0 C 0.6661781337 0.7438336986 0.7035780931 C3 0.4517458000 2 C11_0 C 1.0505023227 0.5204141961 0.6188935236 C3 0.0995224000 2 N0_0 N 0.4446859214 0.8456138553 0.7566356508 N -0.5066723000 2 C9_0 C 0.8546491784 0.8093307803 0.6472980782 C3 -0.4854364000 2 C1_0 C 1.2408837346 0.3565070016 0.5853047278 C4 -0.1639421000 3 C10_0 C 1.0702386458 0.6807857786 0.5997579593 C3 -0.1193350000 2 C2_0 C 0.2397054416 0.8103120870 0.8161335085 C3 0.4659746000 2 H0_0 H 0.4242684505 0.9747947467 0.7553942133 H 0.3325750000 0 C0_0 C 0.8320570527 0.9836136324 0.6409974004 C2 0.5043514000 1 H1_0 H 1.1516437306 0.2556775617 0.5811543807 H 0.0677642000 0 H2_0 H 1.3718627289 0.3157286576 0.6348636856 H 0.0677642000 0 H3_0 H 1.3510818801 0.3714767332 0.5123635548 H 0.0677642000 0 H8_0 H 1.2315761551 0.7088031747 0.5514611804 H 0.1201610000 0 C3_0 C 0.0308971803 0.9454589311 0.8636819028 C3 -0.3694294000 2 C7_0 C 0.2174300246 0.6442647447 0.8329483402 C3 -0.1393062000 2 N2_0 N 0.8115125941 1.1291403496 0.6374088452 N -0.4826460000 1 N1_0 N 0.0272008560 1.1204846651 0.8550279669 N 0.6580224000 2 C4_0 C -0.1840633742 0.9113224873 0.9223807996 C3 -0.0094750000 2 C6_0 C 0.0034548744 0.6138356660 0.8909342717 C3 -0.1201610000 2 H7_0 H 0.3692004913 0.5365409375 0.7989649175 H 0.1201610000 0 O0_0 O 0.2188092405 1.1591549871 0.8052833847 O1 -0.3770620000 2 O1_0 O -0.1622795181 1.2311680046 0.8974471549 O1 -0.3770620000 2 C5_0 C -0.2000424657 0.7477586918 0.9366139159 C3 -0.1201610000 2 H4_0 H -0.3353954213 1.0197782294 0.9554584382 H 0.1201610000 0 H6_0 H -0.0068519499 0.4837705839 0.8997865214 H 0.1201610000 0 H5_0 H -0.3676658198 0.7226827721 0.9823627275 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1228 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 41.8888749213 _cell_length_b 3.9352486879 _cell_length_c 7.2644753409 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.5140225053 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4084786196 1.1783863657 0.1134067952 S2 -0.0456008000 3 C8_0 C 0.3982902498 1.0382701538 -0.1105154342 C3 0.4517458000 2 C11_0 C 0.4479760295 1.0412568495 0.1180499579 C3 0.0995224000 2 N0_0 N 0.3693482936 1.0716327777 -0.2173923019 N -0.5066723000 2 C9_0 C 0.4248354769 0.8815875099 -0.1772517678 C3 -0.4854364000 2 C1_0 C 0.4714676022 1.0942752617 0.2865154928 C4 -0.1639421000 3 C10_0 C 0.4527639730 0.8873123597 -0.0456350720 C3 -0.1193350000 2 C2_0 C 0.3407119830 1.2131349864 -0.1836227558 C3 0.4659746000 2 H0_0 H 0.3679782882 0.9765281941 -0.3514769852 H 0.3325750000 0 C0_0 C 0.4231772368 0.7282159571 -0.3529572573 C2 0.5043514000 1 H1_0 H 0.4617654446 1.2671274529 0.3845055510 H 0.0677642000 0 H2_0 H 0.4940644235 1.2010556546 0.2482583750 H 0.0677642000 0 H3_0 H 0.4770804887 0.8531920894 0.3594496642 H 0.0677642000 0 H8_0 H 0.4754085518 0.7748878583 -0.0737148851 H 0.1201610000 0 C3_0 C 0.3139253565 1.2096521178 -0.3257900462 C3 -0.3694294000 2 C7_0 C 0.3356469548 1.3660745277 -0.0132648589 C3 -0.1393062000 2 N2_0 N 0.4212687652 0.5949067980 -0.4979720697 N -0.4826460000 1 N1_0 N 0.3153309136 1.0529272331 -0.5030079141 N 0.6580224000 2 C4_0 C 0.2843494479 1.3541440045 -0.2943694718 C3 -0.0094750000 2 C6_0 C 0.3063452765 1.5088272838 0.0143871760 C3 -0.1201610000 2 H7_0 H 0.3549446157 1.3738005574 0.1001924265 H 0.1201610000 0 O0_0 O 0.3414021877 0.9193578047 -0.5407697150 O1 -0.3770620000 2 O1_0 O 0.2907241782 1.0464717429 -0.6171448539 O1 -0.3770620000 2 C5_0 C 0.2804278184 1.5038199146 -0.1265703527 C3 -0.1201610000 2 H4_0 H 0.2646693993 1.3455163655 -0.4054055243 H 0.1201610000 0 H6_0 H 0.3037036409 1.6285503957 0.1471351431 H 0.1201610000 0 H5_0 H 0.2574333735 1.6173989271 -0.1054434964 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1229 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.2604952090 _cell_length_b 27.5535660993 _cell_length_c 7.1602033211 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.4972493144 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1521626874 0.4642314500 -0.2624178925 S2 -0.0456008000 3 C8_0 C -0.1013420123 0.4205178228 -0.1155327062 C3 0.4517458000 2 C11_0 C -0.2864924279 0.4460359439 -0.2214407535 C3 0.0995224000 2 N0_0 N 0.0057473993 0.4119252480 -0.0780305554 N -0.5066723000 2 C9_0 C -0.1871700300 0.3927594028 -0.0372164125 C3 -0.4854364000 2 C1_0 C -0.3786477055 0.4720016119 -0.3092555861 C4 -0.1639421000 3 C10_0 C -0.2914939352 0.4078081548 -0.0997624048 C3 -0.1193350000 2 C2_0 C 0.0998725198 0.4368892435 -0.1207080781 C3 0.4659746000 2 H0_0 H 0.0226129474 0.3806478277 -0.0031799184 H 0.3325750000 0 C0_0 C -0.1717367801 0.3556638439 0.0948687935 C2 0.5043514000 1 H1_0 H -0.3753920188 0.4694414856 -0.4624422484 H 0.0677642000 0 H2_0 H -0.3803740576 0.5107241941 -0.2727379186 H 0.0677642000 0 H3_0 H -0.4557313289 0.4557319632 -0.2594772594 H 0.0677642000 0 H8_0 H -0.3679011561 0.3917000887 -0.0505235885 H 0.1201610000 0 C3_0 C 0.2035397239 0.4168295643 -0.0724772976 C3 -0.3694294000 2 C7_0 C 0.1015297013 0.4824380484 -0.2113408302 C3 -0.1393062000 2 N2_0 N -0.1602885456 0.3249460768 0.2060512754 N -0.4826460000 1 N1_0 N 0.2137279358 0.3703391088 0.0153212894 N 0.6580224000 2 C4_0 C 0.3008909286 0.4425930184 -0.1071223298 C3 -0.0094750000 2 C6_0 C 0.1985179910 0.5069745418 -0.2451118276 C3 -0.1201610000 2 H7_0 H 0.0259999992 0.4995704281 -0.2528299570 H 0.1201610000 0 O0_0 O 0.3058596752 0.3527333028 0.0390215924 O1 -0.3770620000 2 O1_0 O 0.1278529353 0.3478503626 0.0682596445 O1 -0.3770620000 2 C5_0 C 0.2990505491 0.4876588193 -0.1913126632 C3 -0.1201610000 2 H4_0 H 0.3764310568 0.4263797057 -0.0604377847 H 0.1201610000 0 H6_0 H 0.1951112833 0.5424325297 -0.3122219618 H 0.1201610000 0 H5_0 H 0.3741023276 0.5083741826 -0.2116197023 H 0.1201610000 0 H4_1 H -0.0628898392 0.3527875521 -0.4752012363 H 0.1201610000 0 C4_1 C 0.0086464264 0.3321848629 -0.4366397943 C3 -0.0094750000 2 C3_1 C 0.1116629923 0.3524299803 -0.4788495478 C3 -0.3694294000 2 C5_1 C -0.0001176767 0.2871079059 -0.3535026942 C3 -0.1201610000 2 N1_1 N 0.1125657430 0.3993431874 -0.5659264290 N 0.6580224000 2 C2_1 C 0.2098692385 0.3265593110 -0.4379415269 C3 0.4659746000 2 C6_1 C 0.0951743174 0.2612480023 -0.3142738843 C3 -0.1201610000 2 H5_1 H -0.0794448140 0.2707480263 -0.3235643954 H 0.1201610000 0 O0_1 O 0.0245097057 0.4202672367 -0.5948793179 O1 -0.3770620000 2 O1_1 O 0.2032023269 0.4188143416 -0.6117377278 O1 -0.3770620000 2 N0_1 N 0.3098593000 0.3466101763 -0.4804677921 N -0.5066723000 2 C7_1 C 0.1974260295 0.2802442710 -0.3561057156 C3 -0.1393062000 2 H6_1 H 0.0892715041 0.2249280044 -0.2556504905 H 0.1201610000 0 C8_1 C 0.4132989843 0.3321458552 -0.4391229527 C3 0.4517458000 2 H0_1 H 0.3019822118 0.3789190166 -0.5529368181 H 0.3325750000 0 H7_1 H 0.2688641236 0.2579447671 -0.3315419518 H 0.1201610000 0 S0_1 S 0.4495482625 0.2911606699 -0.2682360949 S2 -0.0456008000 3 C9_1 C 0.5074757866 0.3528528925 -0.5217881037 C3 -0.4854364000 2 C11_1 C 0.5882271546 0.3018398333 -0.3043935804 C3 0.0995224000 2 C0_1 C 0.5045735667 0.3879031923 -0.6646681156 C2 0.5043514000 1 C10_1 C 0.6058225106 0.3353223325 -0.4428278675 C3 -0.1193350000 2 C1_1 C 0.6701497457 0.2760848442 -0.1905103186 C4 -0.1639421000 3 N2_1 N 0.5031161576 0.4173286809 -0.7827861935 N -0.4826460000 1 H8_1 H 0.6866690092 0.3470943993 -0.4899470883 H 0.1201610000 0 H1_1 H 0.7520574482 0.2889369810 -0.2303699690 H 0.0677642000 0 H2_1 H 0.6575790857 0.2830255596 -0.0403891173 H 0.0677642000 0 H3_1 H 0.6688520903 0.2365558020 -0.2101856393 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1230 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 19.8869808402 _cell_length_b 3.9851673252 _cell_length_c 15.3531319411 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6306210716 0.5552741058 0.9937535787 S2 -0.0456008000 3 C8_0 C 0.6459480242 0.5468368449 1.1042524410 C3 0.4517458000 2 C11_0 C 0.5542330771 0.3477502785 1.0041082202 C3 0.0995224000 2 N0_0 N 0.7005116348 0.6763764530 1.1473690975 N -0.5066723000 2 C9_0 C 0.5932350463 0.3814639878 1.1475089047 C3 -0.4854364000 2 C1_0 C 0.5135947670 0.2680133961 0.9252508944 C4 -0.1639421000 3 C10_0 C 0.5414184297 0.2729247954 1.0895445257 C3 -0.1193350000 2 C2_0 C 0.7559217932 0.8478883576 1.1185843628 C3 0.4659746000 2 H0_0 H 0.7007666788 0.6536456397 1.2147447184 H 0.3325750000 0 C0_0 C 0.5947462149 0.3145730238 1.2374931214 C2 0.5043514000 1 H1_0 H 0.5430243253 0.1237333816 0.8775920486 H 0.0677642000 0 H2_0 H 0.4950459609 0.4944746436 0.8922266184 H 0.0677642000 0 H3_0 H 0.4694636379 0.1185577859 0.9432330949 H 0.0677642000 0 H8_0 H 0.4969162097 0.1373987902 1.1110208681 H 0.1201610000 0 C3_0 C 0.8047651473 0.9689139559 1.1798384312 C3 -0.3694294000 2 C7_0 C 0.7684532342 0.9152940910 1.0296130764 C3 -0.1393062000 2 N2_0 N 0.5978622823 0.2537873015 1.3120342007 N -0.4826460000 1 N1_0 N 0.7983052586 0.9216044927 1.2721653248 N 0.6580224000 2 C4_0 C 0.8621820626 1.1435900759 1.1512444632 C3 -0.0094750000 2 C6_0 C 0.8252366820 1.0871729223 1.0028864430 C3 -0.1201610000 2 H7_0 H 0.7337753178 0.8295276824 0.9796087285 H 0.1201610000 0 O0_0 O 0.7490016691 0.7550867459 1.3017541848 O1 -0.3770620000 2 O1_0 O 0.8413061228 1.0451969407 1.3216482786 O1 -0.3770620000 2 C5_0 C 0.8727514625 1.2024288288 1.0636980040 C3 -0.1201610000 2 H4_0 H 0.8973278616 1.2308794758 1.2006262315 H 0.1201610000 0 H6_0 H 0.8333139120 1.1312693734 0.9335924897 H 0.1201610000 0 H5_0 H 0.9170361464 1.3401623211 1.0421577514 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1231 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3313579239 _cell_length_b 8.3036276153 _cell_length_c 22.6321804847 _cell_angle_alpha 81.3091967998 _cell_angle_beta 89.9404962697 _cell_angle_gamma 63.6328573154 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7453484489 0.4516809448 0.0984087859 S2 -0.0456008000 3 C8_0 C 0.9993533969 0.2962795532 0.1018799114 C3 0.4517458000 2 C11_0 C 0.7661919523 0.4968489544 0.1699422636 C3 0.0995224000 2 N0_0 N 1.0987362227 0.1958520623 0.0589011547 N -0.5066723000 2 C9_0 C 1.0964664101 0.2811022676 0.1573528547 C3 -0.4854364000 2 C1_0 C 0.5856206010 0.6343508204 0.1949307088 C4 -0.1639421000 3 C10_0 C 0.9611553894 0.3955675751 0.1954933896 C3 -0.1193350000 2 C2_0 C 1.0466750719 0.2113628163 -0.0005046934 C3 0.4659746000 2 H0_0 H 1.2388932475 0.0844265776 0.0721552391 H 0.3325750000 0 C0_0 C 1.3082809553 0.1763552300 0.1706864011 C2 0.5043514000 1 H1_0 H 0.6377105969 0.6908681134 0.2283217558 H 0.0677642000 0 H2_0 H 0.4895841104 0.5752077447 0.2167198334 H 0.0677642000 0 H3_0 H 0.4894200739 0.7484705814 0.1599595565 H 0.0677642000 0 H8_0 H 1.0112625802 0.4078556789 0.2391129438 H 0.1201610000 0 C3_0 C 1.1723524340 0.0733636383 -0.0340468198 C3 -0.3694294000 2 C7_0 C 0.8717772168 0.3594633603 -0.0317464284 C3 -0.1393062000 2 N2_0 N 1.4851329117 0.0919758669 0.1816311602 N -0.4826460000 1 N1_0 N 1.3494509529 -0.0876209391 -0.0071698556 N 0.6580224000 2 C4_0 C 1.1253533306 0.0895553546 -0.0955094019 C3 -0.0094750000 2 C6_0 C 0.8267733704 0.3709527162 -0.0920781889 C3 -0.1201610000 2 H7_0 H 0.7713354036 0.4692846657 -0.0089690370 H 0.1201610000 0 O0_0 O 1.4421007669 -0.2102929905 -0.0370712056 O1 -0.3770620000 2 O1_0 O 1.4086891026 -0.1028327175 0.0470464246 O1 -0.3770620000 2 C5_0 C 0.9538622397 0.2371429477 -0.1246992734 C3 -0.1201610000 2 H4_0 H 1.2297180071 -0.0153459808 -0.1193338867 H 0.1201610000 0 H6_0 H 0.6908223689 0.4887461422 -0.1142137894 H 0.1201610000 0 H5_0 H 0.9196602321 0.2505002137 -0.1725275167 H 0.1201610000 0 H4_1 H 0.4728710409 0.2911099056 0.2637359906 H 0.1201610000 0 C4_1 C 0.5381041169 0.2286439480 0.3092746862 C3 -0.0094750000 2 C3_1 C 0.4384355416 0.3183067524 0.3564317100 C3 -0.3694294000 2 C5_1 C 0.7109878577 0.0638515198 0.3207656268 C3 -0.1201610000 2 N1_1 N 0.2577488292 0.4860914189 0.3399460030 N 0.6580224000 2 C2_1 C 0.5166288425 0.2412879125 0.4177212510 C3 0.4659746000 2 C6_1 C 0.7881991071 -0.0139039072 0.3805298302 C3 -0.1201610000 2 H5_1 H 0.7830178227 -0.0058828468 0.2838420299 H 0.1201610000 0 O0_1 O 0.1561760515 0.5688322177 0.3805928546 O1 -0.3770620000 2 O1_1 O 0.2012814217 0.5496346154 0.2856459649 O1 -0.3770620000 2 N0_1 N 0.4191949622 0.3301487617 0.4631123267 N -0.5066723000 2 C7_1 C 0.6947341054 0.0726446473 0.4275565713 C3 -0.1393062000 2 H6_1 H 0.9220336928 -0.1459559239 0.3904137766 H 0.1201610000 0 C8_1 C 0.4627134274 0.2909725604 0.5239137521 C3 0.4517458000 2 H0_1 H 0.2856485386 0.4457850680 0.4469680629 H 0.3325750000 0 H7_1 H 0.7608279085 0.0039567514 0.4726787988 H 0.1201610000 0 S0_1 S 0.6737581085 0.1115533841 0.5637378713 S2 -0.0456008000 3 C9_1 C 0.3356312251 0.4000278114 0.5633259075 C3 -0.4854364000 2 C11_1 C 0.5948119367 0.1780466437 0.6320757790 C3 0.0995224000 2 C0_1 C 0.1565178267 0.5614482468 0.5430790645 C2 0.5043514000 1 C10_1 C 0.4126050615 0.3329685244 0.6245320040 C3 -0.1193350000 2 C1_1 C 0.7248517010 0.0699489368 0.6882931257 C4 -0.1639421000 3 N2_1 N 0.0109183339 0.6973640124 0.5249784091 N -0.4826460000 1 H8_1 H 0.3328726394 0.3988822274 0.6612363574 H 0.1201610000 0 H1_1 H 0.6289037600 0.0621002072 0.7247349913 H 0.0677642000 0 H2_1 H 0.8288422779 -0.0699438487 0.6826306241 H 0.0677642000 0 H3_1 H 0.8186174837 0.1325874705 0.7022623089 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1232 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.8420059513 _cell_length_b 8.1887468919 _cell_length_c 21.6219787705 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.2392552193 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1252973660 0.1754377753 0.8914778937 S2 -0.0456008000 3 C8_0 C -0.1125932928 0.3772330133 0.8683684463 C3 0.4517458000 2 C11_0 C -0.1135534671 0.2199515916 0.9684018919 C3 0.0995224000 2 N0_0 N -0.1161372962 0.4406428665 0.8101350090 N -0.5066723000 2 C9_0 C -0.0985695907 0.4756046953 0.9192398797 C3 -0.4854364000 2 C1_0 C -0.1239588685 0.0889304081 1.0170706381 C4 -0.1639421000 3 C10_0 C -0.0992288470 0.3837318538 0.9755095778 C3 -0.1193350000 2 C2_0 C -0.1274219351 0.3685076796 0.7547616522 C3 0.4659746000 2 H0_0 H -0.1147240583 0.5670049428 0.8060615877 H 0.3325750000 0 C0_0 C -0.0876187203 0.6462399790 0.9139985125 C2 0.5043514000 1 H1_0 H -0.0890409941 -0.0249189867 0.9977433275 H 0.0677642000 0 H2_0 H -0.2021449558 0.0625180096 1.0350894523 H 0.0677642000 0 H3_0 H -0.0907756560 0.1287822695 1.0567916986 H 0.0677642000 0 H8_0 H -0.0898475279 0.4385200117 1.0198084117 H 0.1201610000 0 C3_0 C -0.1430330647 0.4675337746 0.7027716806 C3 -0.3694294000 2 C7_0 C -0.1237651674 0.1976758892 0.7450524659 C3 -0.1393062000 2 N2_0 N -0.0793876068 0.7881502957 0.9082504088 N -0.4826460000 1 N1_0 N -0.1422018892 0.6426962200 0.7044693750 N 0.6580224000 2 C4_0 C -0.1598285670 0.3952910283 0.6467831742 C3 -0.0094750000 2 C6_0 C -0.1377367251 0.1291757650 0.6888370192 C3 -0.1201610000 2 H7_0 H -0.1082396958 0.1167986525 0.7818873731 H 0.1201610000 0 O0_0 O -0.1601182628 0.7206707113 0.6583279215 O1 -0.3770620000 2 O1_0 O -0.1232273646 0.7151312147 0.7525728665 O1 -0.3770620000 2 C5_0 C -0.1576493897 0.2278998755 0.6395243330 C3 -0.1201610000 2 H4_0 H -0.1750184483 0.4762040873 0.6099227628 H 0.1201610000 0 H6_0 H -0.1334638215 -0.0032286858 0.6834269513 H 0.1201610000 0 H5_0 H -0.1705385922 0.1736728390 0.5958612567 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1233 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 14.4448438075 _cell_length_b 20.9681886319 _cell_length_c 3.9462188492 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4017549223 0.2081160201 0.4943885026 S2 -0.0456008000 3 C8_0 C 0.2948840723 0.2292524350 0.3325224269 C3 0.4517458000 2 C11_0 C 0.3771410657 0.1270545059 0.4760282903 C3 0.0995224000 2 N0_0 N 0.2633705756 0.2896758898 0.2639186937 N -0.5066723000 2 C9_0 C 0.2424923788 0.1744261717 0.2624898914 C3 -0.4854364000 2 C1_0 C 0.4462868412 0.0794250864 0.5950942855 C4 -0.1639421000 3 C10_0 C 0.2906807168 0.1170220116 0.3444485480 C3 -0.1193350000 2 C2_0 C 0.3000659473 0.3485001993 0.3291834915 C3 0.4659746000 2 H0_0 H 0.2003319957 0.2933078590 0.1394489514 H 0.3325750000 0 C0_0 C 0.1522577104 0.1765016744 0.1265581866 C2 0.5043514000 1 H1_0 H 0.4648920998 0.0869615277 0.8617884890 H 0.0677642000 0 H2_0 H 0.5103605394 0.0813745252 0.4453869616 H 0.0677642000 0 H3_0 H 0.4172534766 0.0313908462 0.5703551316 H 0.0677642000 0 H8_0 H 0.2618193164 0.0696898075 0.3058894774 H 0.1201610000 0 C3_0 C 0.2538283689 0.4049484603 0.2119410519 C3 -0.3694294000 2 C7_0 C 0.3834440042 0.3576630242 0.5105269952 C3 -0.1393062000 2 N2_0 N 0.0772365063 0.1783357114 0.0137762714 N -0.4826460000 1 N1_0 N 0.1701045992 0.4030634257 0.0185540968 N 0.6580224000 2 C4_0 C 0.2910003643 0.4657116758 0.2747895656 C3 -0.0094750000 2 C6_0 C 0.4184807627 0.4179372787 0.5702087083 C3 -0.1201610000 2 H7_0 H 0.4219295650 0.3173076960 0.6106277133 H 0.1201610000 0 O0_0 O 0.1320611387 0.3497989791 -0.0435816565 O1 -0.3770620000 2 O1_0 O 0.1361809902 0.4539335008 -0.0884765215 O1 -0.3770620000 2 C5_0 C 0.3727326291 0.4727495286 0.4516646294 C3 -0.1201610000 2 H4_0 H 0.2528353649 0.5066189034 0.1795966143 H 0.1201610000 0 H6_0 H 0.4819898405 0.4215585512 0.7179826847 H 0.1201610000 0 H5_0 H 0.4005856481 0.5202057506 0.4979680787 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1234 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.9659985325 _cell_length_b 26.9265274412 _cell_length_c 8.4712423623 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.7377625211 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4959139539 0.3010125655 -0.7772428069 S2 -0.0456008000 3 C8_0 C -0.4672091754 0.3196702964 -0.5944145405 C3 0.4517458000 2 C11_0 C -0.3388986037 0.3057183517 -0.8812561877 C3 0.0995224000 2 N0_0 N -0.5531287675 0.3219492767 -0.4465291878 N -0.5066723000 2 C9_0 C -0.3384581166 0.3298583183 -0.6166255563 C3 -0.4854364000 2 C1_0 C -0.2986747748 0.2962298014 -1.0597772833 C4 -0.1639421000 3 C10_0 C -0.2672704307 0.3213507141 -0.7796492280 C3 -0.1193350000 2 C2_0 C -0.6816393215 0.3177830953 -0.4056072035 C3 0.4659746000 2 H0_0 H -0.5185505300 0.3262213145 -0.3440932639 H 0.3325750000 0 C0_0 C -0.2825958653 0.3474301737 -0.4946529979 C2 0.5043514000 1 H1_0 H -0.2771178750 0.3311551843 -1.1281094685 H 0.0677642000 0 H2_0 H -0.3714655603 0.2772807789 -1.1053273402 H 0.0677642000 0 H3_0 H -0.2136534344 0.2730582512 -1.0886227267 H 0.0677642000 0 H8_0 H -0.1668236130 0.3288310987 -0.8198695321 H 0.1201610000 0 C3_0 C -0.7500485413 0.3158999702 -0.2376930107 C3 -0.3694294000 2 C7_0 C -0.7534770968 0.3156178046 -0.5230123773 C3 -0.1393062000 2 N2_0 N -0.2314134005 0.3623934789 -0.3980461146 N -0.4826460000 1 N1_0 N -0.6895214135 0.3172533013 -0.1058037130 N 0.6580224000 2 C4_0 C -0.8821780904 0.3131111074 -0.1946321594 C3 -0.0094750000 2 C6_0 C -0.8834388371 0.3124996970 -0.4775769487 C3 -0.1201610000 2 H7_0 H -0.7077154582 0.3179255597 -0.6522530053 H 0.1201610000 0 O0_0 O -0.7532831693 0.3126399553 0.0368948820 O1 -0.3770620000 2 O1_0 O -0.5709552799 0.3229634961 -0.1372558880 O1 -0.3770620000 2 C5_0 C -0.9491015979 0.3116205403 -0.3129486558 C3 -0.1201610000 2 H4_0 H -0.9290149085 0.3134522701 -0.0655896460 H 0.1201610000 0 H6_0 H -0.9347644578 0.3116630490 -0.5726490344 H 0.1201610000 0 H5_0 H -1.0514481740 0.3112526774 -0.2797598141 H 0.1201610000 0 C7_1 C -0.4862695832 0.4395274746 -0.7553022963 C3 -0.1393062000 2 C2_1 C -0.5602815778 0.4368036376 -0.8702356302 C3 0.4659746000 2 C6_1 C -0.3562165852 0.4398118288 -0.8039922249 C3 -0.1201610000 2 H7_1 H -0.5308156609 0.4399892967 -0.6255021136 H 0.1201610000 0 N0_1 N -0.6890888447 0.4349287507 -0.8262592291 N -0.5066723000 2 C3_1 C -0.4938611225 0.4355991485 -1.0388993425 C3 -0.3694294000 2 C5_1 C -0.2925731457 0.4375382177 -0.9693161471 C3 -0.1201610000 2 H6_1 H -0.3033035907 0.4408805854 -0.7106380371 H 0.1201610000 0 C8_1 C -0.7731790865 0.4389381476 -0.6772186991 C3 0.4517458000 2 H0_1 H -0.7255010759 0.4299378229 -0.9270053016 H 0.3325750000 0 N1_1 N -0.5567232577 0.4338442347 -1.1686133734 N 0.6580224000 2 C4_1 C -0.3616075214 0.4358701945 -1.0851872849 C3 -0.0094750000 2 H5_1 H -0.1903100828 0.4355753210 -1.0048218387 H 0.1201610000 0 S0_1 S -0.7423055511 0.4603826950 -0.4986812141 S2 -0.0456008000 3 C9_1 C -0.9016057012 0.4275223008 -0.6507339671 C3 -0.4854364000 2 O0_1 O -0.4937996105 0.4363583234 -1.3126106486 O1 -0.3770620000 2 O1_1 O -0.6757800780 0.4298445139 -1.1340781313 O1 -0.3770620000 2 H4_1 H -0.3162917803 0.4334083422 -1.2144279933 H 0.1201610000 0 C11_1 C -0.8979652128 0.4543453711 -0.3898807769 C3 0.0995224000 2 C0_1 C -0.9563374372 0.4082579533 -0.7716299465 C2 0.5043514000 1 C10_1 C -0.9707299791 0.4366051355 -0.4870941855 C3 -0.1193350000 2 C1_1 C -0.9368984781 0.4665545243 -0.2128788178 C4 -0.1639421000 3 N2_1 N -1.0036136216 0.3924801487 -0.8710872809 N -0.4826460000 1 H8_1 H -1.0708029536 0.4288371874 -0.4439655889 H 0.1201610000 0 H1_1 H -0.9272516357 0.4343561320 -0.1371003326 H 0.0677642000 0 H2_1 H -0.8814746667 0.4970152434 -0.1800402991 H 0.0677642000 0 H3_1 H -1.0360818113 0.4779369173 -0.1809800692 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1235 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3559535975 _cell_length_b 8.2677239489 _cell_length_c 10.3731358512 _cell_angle_alpha 100.7603412067 _cell_angle_beta 102.1211830944 _cell_angle_gamma 88.1769902494 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9953882573 0.7253114315 0.6354850189 S2 -0.0456008000 3 C8_0 C 1.0973047841 0.9163086702 0.7010408153 C3 0.4517458000 2 C11_0 C 0.7862386501 0.8086627977 0.5661778939 C3 0.0995224000 2 N0_0 N 1.2787654558 0.9479284544 0.7649474844 N -0.5066723000 2 C9_0 C 0.9704533483 1.0411552229 0.6705434067 C3 -0.4854364000 2 C1_0 C 0.6273047668 0.6967082722 0.4935337883 C4 -0.1639421000 3 C10_0 C 0.7949480179 0.9771151166 0.5932207983 C3 -0.1193350000 2 C2_0 C 1.4185128313 0.8470975504 0.8125394341 C3 0.4659746000 2 H0_0 H 1.3260922232 1.0678125786 0.7774206400 H 0.3325750000 0 C0_0 C 1.0186376896 1.2095518786 0.7108200690 C2 0.5043514000 1 H1_0 H 0.6756640301 0.5796014514 0.4431231146 H 0.0677642000 0 H2_0 H 0.5379543776 0.7531019327 0.4153447368 H 0.0677642000 0 H3_0 H 0.5423860281 0.6685814669 0.5623620188 H 0.0677642000 0 H8_0 H 0.6800496768 1.0554910095 0.5594200792 H 0.1201610000 0 C3_0 C 1.6026572592 0.9124372391 0.8690085330 C3 -0.3694294000 2 C7_0 C 1.3910778778 0.6788201723 0.8126095081 C3 -0.1393062000 2 N2_0 N 1.0652466153 1.3477918402 0.7452872841 N -0.4826460000 1 N1_0 N 1.6481771904 1.0823721844 0.8792043206 N 0.6580224000 2 C4_0 C 1.7483456349 0.8110912684 0.9175416450 C3 -0.0094750000 2 C6_0 C 1.5371473793 0.5808720865 0.8598390924 C3 -0.1201610000 2 H7_0 H 1.2527468509 0.6236338339 0.7796557659 H 0.1201610000 0 O0_0 O 1.8052462039 1.1360102326 0.9390763372 O1 -0.3770620000 2 O1_0 O 1.5261273642 1.1759272655 0.8259806853 O1 -0.3770620000 2 C5_0 C 1.7174484141 0.6457236194 0.9112946751 C3 -0.1201610000 2 H4_0 H 1.8852514290 0.8663931853 0.9588106292 H 0.1201610000 0 H6_0 H 1.5106060315 0.4514164917 0.8576798639 H 0.1201610000 0 H5_0 H 1.8309719898 0.5672661177 0.9475804949 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1236 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.0961568970 _cell_length_b 7.2769040686 _cell_length_c 19.6577395715 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.8913285647 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3197112998 0.0331362516 0.8236529875 S2 -0.0456008000 3 C8_0 C -0.4176744330 0.0545859272 0.8321866471 C3 0.4517458000 2 C11_0 C -0.3499530710 -0.0134188159 0.7345117928 C3 0.0995224000 2 N0_0 N -0.4411847591 0.1045204312 0.8917448422 N -0.5066723000 2 C9_0 C -0.4717437738 0.0265701872 0.7670416197 C3 -0.4854364000 2 C1_0 C -0.2895113557 -0.0590379706 0.6935292328 C4 -0.1639421000 3 C10_0 C -0.4321232137 -0.0095766279 0.7122125413 C3 -0.1193350000 2 C2_0 C -0.4001549232 0.0999705087 0.9610244422 C3 0.4659746000 2 H0_0 H -0.4987934684 0.1560113359 0.8856008198 H 0.3325750000 0 C0_0 C -0.5561378709 0.0238136819 0.7575130690 C2 0.5043514000 1 H1_0 H -0.2543133330 0.0621897959 0.6853405269 H 0.0677642000 0 H2_0 H -0.3211844635 -0.1119239792 0.6420457465 H 0.0677642000 0 H3_0 H -0.2468713118 -0.1639484174 0.7202125663 H 0.0677642000 0 H8_0 H -0.4641095226 -0.0344462913 0.6581479161 H 0.1201610000 0 C3_0 C -0.4342854021 0.1799845108 1.0141322411 C3 -0.3694294000 2 C7_0 C -0.3238471414 0.0168008684 0.9838274215 C3 -0.1393062000 2 N2_0 N -0.6261858391 0.0172069907 0.7497405812 N -0.4826460000 1 N1_0 N -0.5107983572 0.2718445830 0.9983892327 N 0.6580224000 2 C4_0 C -0.3933251793 0.1708919028 1.0851536710 C3 -0.0094750000 2 C6_0 C -0.2842227191 0.0110324158 1.0539374985 C3 -0.1201610000 2 H7_0 H -0.2956315677 -0.0479998373 0.9460034899 H 0.1201610000 0 O0_0 O -0.5341853990 0.3510912216 1.0461126593 O1 -0.3770620000 2 O1_0 O -0.5532774796 0.2703357252 0.9359970835 O1 -0.3770620000 2 C5_0 C -0.3189828442 0.0866987258 1.1054530506 C3 -0.1201610000 2 H4_0 H -0.4221689768 0.2306705816 1.1235508488 H 0.1201610000 0 H6_0 H -0.2253090385 -0.0545602811 1.0682509457 H 0.1201610000 0 H5_0 H -0.2895900020 0.0757847587 1.1609380789 H 0.1201610000 0 H8_1 H -0.1702806125 0.2143583453 0.7841096477 H 0.1201610000 0 C10_1 C -0.1094443639 0.2616932376 0.8074679847 C3 -0.1193350000 2 C9_1 C -0.0721836562 0.2423701816 0.8802670401 C3 -0.4854364000 2 C11_1 C -0.0621736814 0.3488182031 0.7703391650 C3 0.0995224000 2 C0_1 C -0.1075740556 0.1603156774 0.9305241284 C2 0.5043514000 1 C8_1 C 0.0057508120 0.3174295307 0.8986447637 C3 0.4517458000 2 S0_1 S 0.0305336210 0.4079491336 0.8251963450 S2 -0.0456008000 3 C1_1 C -0.0821125879 0.4026600516 0.6949788404 C4 -0.1639421000 3 N2_1 N -0.1344336690 0.0931806107 0.9741192263 N -0.4826460000 1 N0_1 N 0.0505032239 0.3184861839 0.9664353840 N -0.5066723000 2 H1_1 H -0.1353514565 0.3261395569 0.6666575757 H 0.0677642000 0 H2_1 H -0.0329866369 0.3739838758 0.6693681121 H 0.0677642000 0 H3_1 H -0.0961125273 0.5503606306 0.6890647577 H 0.0677642000 0 C2_1 C 0.1273337486 0.3723376994 0.9970005262 C3 0.4659746000 2 H0_1 H 0.0226430412 0.2656010080 1.0037620827 H 0.3325750000 0 C3_1 C 0.1576941809 0.3546041627 1.0714735641 C3 -0.3694294000 2 C7_1 C 0.1808806412 0.4442789483 0.9590511897 C3 -0.1393062000 2 N1_1 N 0.1109488714 0.2769027857 1.1159315818 N 0.6580224000 2 C4_1 C 0.2360648321 0.4119707849 1.1043418991 C3 -0.0094750000 2 C6_1 C 0.2584482897 0.4965889280 0.9923766168 C3 -0.1201610000 2 H7_1 H 0.1611536722 0.4579619528 0.9024151886 H 0.1201610000 0 O0_1 O 0.1423838627 0.2517338044 1.1793818414 O1 -0.3770620000 2 O1_1 O 0.0379556413 0.2340471051 1.0898358619 O1 -0.3770620000 2 C5_1 C 0.2863724726 0.4825708871 1.0654219071 C3 -0.1201610000 2 H4_1 H 0.2563518411 0.4000608500 1.1609840582 H 0.1201610000 0 H6_1 H 0.2982567013 0.5490625772 0.9611489062 H 0.1201610000 0 H5_1 H 0.3473776331 0.5239131974 1.0913082943 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1237 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.3046750420 _cell_length_b 8.2857952844 _cell_length_c 14.0795432595 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.1454450822 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1701833466 0.7067876875 0.5048966521 S2 -0.0456008000 3 C8_0 C -1.0947808390 0.8868616433 0.4449631381 C3 0.4517458000 2 C11_0 C -1.3093564977 0.8024249927 0.6063346900 C3 0.0995224000 2 N0_0 N -0.9744630909 0.9090903672 0.3534752120 N -0.5066723000 2 C9_0 C -1.1761043336 1.0172141762 0.5033388034 C3 -0.4854364000 2 C1_0 C -1.4191012919 0.7052268095 0.6931391790 C4 -0.1639421000 3 C10_0 C -1.2977879181 0.9665481183 0.5943346721 C3 -0.1193350000 2 C2_0 C -0.8779025889 0.8046518039 0.2862861270 C3 0.4659746000 2 H0_0 H -0.9468390725 1.0277781241 0.3285362746 H 0.3325750000 0 C0_0 C -1.1371165659 1.1784723058 0.4726264240 C2 0.5043514000 1 H1_0 H -1.3965970812 0.6500272210 0.7518387213 H 0.0677642000 0 H2_0 H -1.4458907594 0.6082500120 0.6559410163 H 0.0677642000 0 H3_0 H -1.5023830165 0.7842068304 0.7411778698 H 0.0677642000 0 H8_0 H -1.3732414815 1.0503394578 0.6488254866 H 0.1201610000 0 C3_0 C -0.7563684015 0.8667806641 0.1994157871 C3 -0.3694294000 2 C7_0 C -0.8901795389 0.6350656820 0.2976876752 C3 -0.1393062000 2 N2_0 N -1.0996959321 1.3104458022 0.4443474352 N -0.4826460000 1 N1_0 N -0.7303130892 1.0359250904 0.1809267715 N 0.6580224000 2 C4_0 C -0.6562175723 0.7619787311 0.1276052812 C3 -0.0094750000 2 C6_0 C -0.7903218401 0.5341162604 0.2267289084 C3 -0.1201610000 2 H7_0 H -0.9791081184 0.5797790812 0.3623153191 H 0.1201610000 0 O0_0 O -0.8205515654 1.1359211731 0.2360657277 O1 -0.3770620000 2 O1_0 O -0.6196502443 1.0831418401 0.1117192819 O1 -0.3770620000 2 C5_0 C -0.6726748857 0.5969688895 0.1407396150 C3 -0.1201610000 2 H4_0 H -0.5672097215 0.8152097036 0.0614847108 H 0.1201610000 0 H6_0 H -0.8043571365 0.4038671187 0.2372361123 H 0.1201610000 0 H5_0 H -0.5958930871 0.5155769445 0.0842370917 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1238 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.0464377121 _cell_length_b 3.9073438123 _cell_length_c 16.2361175890 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.3270912955 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7800887899 0.3087405455 -0.0335545587 S2 -0.0456008000 3 C8_0 C -0.7997112424 0.4923505098 -0.1314501271 C3 0.4517458000 2 C11_0 C -0.8694043136 0.2729529340 -0.0238718140 C3 0.0995224000 2 N0_0 N -0.7521248813 0.5797949483 -0.1834874129 N -0.5066723000 2 C9_0 C -0.8734520742 0.5230841630 -0.1550254712 C3 -0.4854364000 2 C1_0 C -0.8901553875 0.1306046751 0.0537131820 C4 -0.1639421000 3 C10_0 C -0.9122431012 0.3963573555 -0.0933994922 C3 -0.1193350000 2 C2_0 C -0.6812289695 0.6552000511 -0.1662987765 C3 0.4659746000 2 H0_0 H -0.7718847045 0.6021501509 -0.2464576886 H 0.3325750000 0 C0_0 C -0.9042010025 0.6779242382 -0.2307459777 C2 0.5043514000 1 H1_0 H -0.8751491096 0.3001703382 0.1076939601 H 0.0677642000 0 H2_0 H -0.8658425504 -0.1195179883 0.0698805665 H 0.0677642000 0 H3_0 H -0.9481128076 0.1003540423 0.0452267486 H 0.0677642000 0 H8_0 H -0.9701153693 0.3972420525 -0.1023205490 H 0.1201610000 0 C3_0 C -0.6414416200 0.7269718130 -0.2322952657 C3 -0.3694294000 2 C7_0 C -0.6434134066 0.6706181159 -0.0837480323 C3 -0.1393062000 2 N2_0 N -0.9275684215 0.8143299456 -0.2933376686 N -0.4826460000 1 N1_0 N -0.6727892727 0.7232065675 -0.3188497279 N 0.6580224000 2 C4_0 C -0.5684778751 0.8047405284 -0.2143016094 C3 -0.0094750000 2 C6_0 C -0.5716579697 0.7462156765 -0.0678954892 C3 -0.1201610000 2 H7_0 H -0.6712533479 0.6317262814 -0.0310264413 H 0.1201610000 0 O0_0 O -0.6343927300 0.7749570213 -0.3733558031 O1 -0.3770620000 2 O1_0 O -0.7388683573 0.6658962735 -0.3382951647 O1 -0.3770620000 2 C5_0 C -0.5330631196 0.8125802449 -0.1331583892 C3 -0.1201610000 2 H4_0 H -0.5413126869 0.8585914408 -0.2668098164 H 0.1201610000 0 H6_0 H -0.5454203014 0.7563041043 -0.0030910906 H 0.1201610000 0 H5_0 H -0.4764103186 0.8718473046 -0.1203803879 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1239 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.3708421344 _cell_length_b 9.1822564566 _cell_length_c 20.0714305584 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.6741046649 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1957775119 -0.7441664534 -0.9822901374 S2 -0.0456008000 3 C8_0 C 0.2875083266 -0.6365494268 -0.9589912967 C3 0.4517458000 2 C11_0 C 0.2799016337 -0.7951382159 -1.0595298645 C3 0.0995224000 2 N0_0 N 0.2748135227 -0.5518195017 -0.9013268628 N -0.5066723000 2 C9_0 C 0.3812131310 -0.6436396737 -1.0093742936 C3 -0.4854364000 2 C1_0 C 0.2457301571 -0.8955220460 -1.1077408761 C4 -0.1639421000 3 C10_0 C 0.3750185477 -0.7336618845 -1.0661953927 C3 -0.1193350000 2 C2_0 C 0.1955147462 -0.5392963859 -0.8435859555 C3 0.4659746000 2 H0_0 H 0.3381190369 -0.4906798889 -0.8972134542 H 0.3325750000 0 C0_0 C 0.4704531536 -0.5692711427 -1.0031922082 C2 0.5043514000 1 H1_0 H 0.3030916941 -0.8951226703 -1.1573107863 H 0.0677642000 0 H2_0 H 0.1713243908 -0.8628919425 -1.1169705457 H 0.0677642000 0 H3_0 H 0.2361315397 -1.0071030647 -1.0874811928 H 0.0677642000 0 H8_0 H 0.4397790926 -0.7523219429 -1.1103134824 H 0.1201610000 0 C3_0 C 0.2095779478 -0.4558882246 -0.7860661117 C3 -0.3694294000 2 C7_0 C 0.0984222210 -0.6070716840 -0.8360611002 C3 -0.1393062000 2 N2_0 N 0.5442574523 -0.5071052327 -0.9971985466 N -0.4826460000 1 N1_0 N 0.3051467635 -0.3854539893 -0.7857264245 N 0.6580224000 2 C4_0 C 0.1296024422 -0.4423440794 -0.7259893327 C3 -0.0094750000 2 C6_0 C 0.0205584992 -0.5918964290 -0.7765747337 C3 -0.1201610000 2 H7_0 H 0.0831097973 -0.6728106240 -0.8774611461 H 0.1201610000 0 O0_0 O 0.3184436889 -0.3372846866 -0.7304157825 O1 -0.3770620000 2 O1_0 O 0.3740128015 -0.3723564504 -0.8414774163 O1 -0.3770620000 2 C5_0 C 0.0353530960 -0.5085717690 -0.7211299283 C3 -0.1201610000 2 H4_0 H 0.1453674991 -0.3798646625 -0.6837155632 H 0.1201610000 0 H6_0 H -0.0523727983 -0.6480360188 -0.7731447806 H 0.1201610000 0 H5_0 H -0.0261834454 -0.4966000888 -0.6744870184 H 0.1201610000 0 H6_1 H -0.0045337169 -0.5997764513 -1.0391135355 H 0.1201610000 0 C6_1 C -0.0771060490 -0.6577976953 -1.0344071751 C3 -0.1201610000 2 C5_1 C -0.0903763894 -0.7503279932 -1.0873800003 C3 -0.1201610000 2 C7_1 C -0.1554950247 -0.6375028617 -0.9756252509 C3 -0.1393062000 2 C4_1 C -0.1841038830 -0.8188449775 -1.0812273522 C3 -0.0094750000 2 H5_1 H -0.0275609378 -0.7684416597 -1.1328374324 H 0.1201610000 0 C2_1 C -0.2518382780 -0.7084822836 -0.9664162081 C3 0.4659746000 2 H7_1 H -0.1411956127 -0.5654742544 -0.9359861156 H 0.1201610000 0 C3_1 C -0.2650662005 -0.7986878373 -1.0221087075 C3 -0.3694294000 2 H4_1 H -0.1980550733 -0.8909963137 -1.1209908617 H 0.1201610000 0 N0_1 N -0.3306414822 -0.6943891231 -0.9085701123 N -0.5066723000 2 N1_1 N -0.3598640277 -0.8727965719 -1.0211306060 N 0.6580224000 2 C8_1 C -0.3439830930 -0.6071485109 -0.8516598703 C3 0.4517458000 2 H0_1 H -0.3938269074 -0.7566601736 -0.9121230100 H 0.3325750000 0 O0_1 O -0.4308669137 -0.8768716543 -0.9660074191 O1 -0.3770620000 2 O1_1 O -0.3704013298 -0.9330864542 -1.0747557617 O1 -0.3770620000 2 S0_1 S -0.2535623193 -0.4956150341 -0.8290059367 S2 -0.0456008000 3 C9_1 C -0.4381420919 -0.5995419730 -0.8017284049 C3 -0.4854364000 2 C11_1 C -0.3397552616 -0.4395759268 -0.7532598633 C3 0.0995224000 2 C0_1 C -0.5261607636 -0.6778883860 -0.8072176435 C2 0.5043514000 1 C10_1 C -0.4340530130 -0.5038867230 -0.7463964368 C3 -0.1193350000 2 C1_1 C -0.3087702387 -0.3320126556 -0.7065358445 C4 -0.1639421000 3 N2_1 N -0.5987283382 -0.7437423753 -0.8127277634 N -0.4826460000 1 H8_1 H -0.5003732813 -0.4815666817 -0.7037834014 H 0.1201610000 0 H1_1 H -0.2344715401 -0.3593723410 -0.6958708728 H 0.0677642000 0 H2_1 H -0.3677212667 -0.3279308868 -0.6576179821 H 0.0677642000 0 H3_1 H -0.3005867883 -0.2222474981 -0.7287836574 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1240 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.6126483756 _cell_length_b 4.1564743020 _cell_length_c 15.6682762162 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.0057507188 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4094326719 1.3380598117 0.0506807626 S2 -0.0456008000 3 C8_0 C 0.3994236376 1.3784406743 -0.0603622938 C3 0.4517458000 2 C11_0 C 0.4498619196 1.5635297962 0.0572570902 C3 0.0995224000 2 N0_0 N 0.3701063840 1.2485634307 -0.1146095862 N -0.5066723000 2 C9_0 C 0.4264381354 1.5685573720 -0.0905956365 C3 -0.4854364000 2 C1_0 C 0.4733098380 1.6347065110 0.1417999510 C4 -0.1639421000 3 C10_0 C 0.4549055001 1.6676771665 -0.0228178556 C3 -0.1193350000 2 C2_0 C 0.3418248171 1.0495901753 -0.1001482135 C3 0.4659746000 2 H0_0 H 0.3692422828 1.2896930069 -0.1802577379 H 0.3325750000 0 C0_0 C 0.4244338999 1.6709977225 -0.1767942555 C2 0.5043514000 1 H1_0 H 0.4822530234 1.4147862813 0.1779275569 H 0.0677642000 0 H2_0 H 0.4583679565 1.7825793721 0.1832431403 H 0.0677642000 0 H3_0 H 0.4980749806 1.7663027442 0.1302343610 H 0.0677642000 0 H8_0 H 0.4781798291 1.8156626616 -0.0340188810 H 0.1201610000 0 C3_0 C 0.3163142191 0.9278421062 -0.1718162185 C3 -0.3694294000 2 C7_0 C 0.3360543734 0.9524123809 -0.0168376572 C3 -0.1393062000 2 N2_0 N 0.4226647236 1.7697394228 -0.2473708236 N -0.4826460000 1 N1_0 N 0.3193037854 0.9984457028 -0.2602328901 N 0.6580224000 2 C4_0 C 0.2867117927 0.7291216952 -0.1581609675 C3 -0.0094750000 2 C6_0 C 0.3070345641 0.7524351168 -0.0050198081 C3 -0.1201610000 2 H7_0 H 0.3542842619 1.0364785012 0.0402901283 H 0.1201610000 0 O0_0 O 0.3436397262 1.1952836706 -0.2768226097 O1 -0.3770620000 2 O1_0 O 0.2977923799 0.8643797675 -0.3190957217 O1 -0.3770620000 2 C5_0 C 0.2818165164 0.6414017898 -0.0757433054 C3 -0.1201610000 2 H4_0 H 0.2680724982 0.6444315504 -0.2145604163 H 0.1201610000 0 H6_0 H 0.3041184123 0.6840089894 0.0607002474 H 0.1201610000 0 H5_0 H 0.2588084162 0.4861544848 -0.0666418971 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1241 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.0126946470 _cell_length_b 8.0314424519 _cell_length_c 21.8000444115 _cell_angle_alpha 90.0000000000 _cell_angle_beta 138.9898511592 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1160625932 0.8169871439 -0.7881413295 S2 -0.0456008000 3 C8_0 C -0.1336233959 0.6103888323 -0.8199345362 C3 0.4517458000 2 C11_0 C -0.1298616936 0.7791422886 -0.7200126472 C3 0.0995224000 2 N0_0 N -0.1293176858 0.5400944126 -0.8740851680 N -0.5066723000 2 C9_0 C -0.1513948520 0.5160397792 -0.7797760044 C3 -0.4854364000 2 C1_0 C -0.1216189250 0.9166643064 -0.6684758376 C4 -0.1639421000 3 C10_0 C -0.1481115941 0.6141834523 -0.7228090699 C3 -0.1193350000 2 C2_0 C -0.1234377594 0.6090527645 -0.9271676905 C3 0.4659746000 2 H0_0 H -0.1286118126 0.4110704968 -0.8757258915 H 0.3325750000 0 C0_0 C -0.1751891466 0.3456963250 -0.7996181452 C2 0.5043514000 1 H1_0 H -0.1805543595 1.0072996757 -0.7169931513 H 0.0677642000 0 H2_0 H -0.0534119835 0.9860528780 -0.6240660988 H 0.0677642000 0 H3_0 H -0.1241722995 0.8645915073 -0.6238295731 H 0.0677642000 0 H8_0 H -0.1603422623 0.5633748252 -0.6861557617 H 0.1201610000 0 C3_0 C -0.1063282945 0.5050638783 -0.9670062801 C3 -0.3694294000 2 C7_0 C -0.1326689959 0.7816822995 -0.9450638817 C3 -0.1393062000 2 N2_0 N -0.1973622691 0.2051577041 -0.8194062810 N -0.4826460000 1 N1_0 N -0.0926588663 0.3288470899 -0.9522914117 N 0.6580224000 2 C4_0 C -0.0999738050 0.5736842058 -1.0215024481 C3 -0.0094750000 2 C6_0 C -0.1270913087 0.8462980350 -0.9997923735 C3 -0.1201610000 2 H7_0 H -0.1459553061 0.8667634600 -0.9168427333 H 0.1201610000 0 O0_0 O -0.0634959740 0.2498787572 -0.9767969740 O1 -0.3770620000 2 O1_0 O -0.1101990377 0.2560789515 -0.9146414548 O1 -0.3770620000 2 C5_0 C -0.1107484372 0.7425126635 -1.0387010268 C3 -0.1201610000 2 H4_0 H -0.0859779159 0.4884599203 -1.0489741732 H 0.1201610000 0 H6_0 H -0.1338633434 0.9804143651 -1.0108637359 H 0.1201610000 0 H5_0 H -0.1053145295 0.7939024336 -1.0807781373 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1242 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 74.1897590888 _cell_length_b 5.0644669385 _cell_length_c 6.4011318406 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8301240574 0.3445589290 0.8333807460 S2 -0.0456008000 3 C8_0 C 0.8248351967 0.5165535315 1.0583551633 C3 0.4517458000 2 C11_0 C 0.8502480978 0.5159907801 0.7985840566 C3 0.0995224000 2 N0_0 N 0.8101198837 0.4814288679 1.1840343640 N -0.5066723000 2 C9_0 C 0.8382243337 0.7049623260 1.1016288048 C3 -0.4854364000 2 C1_0 C 0.8625371182 0.4525761142 0.6212349487 C4 -0.1639421000 3 C10_0 C 0.8525437381 0.7001560825 0.9526224575 C3 -0.1193350000 2 C2_0 C 0.7961572288 0.3044958390 1.1777912417 C3 0.4659746000 2 H0_0 H 0.8093377999 0.5997185578 1.3160837214 H 0.3325750000 0 C0_0 C 0.8372740878 0.8775421818 1.2736024225 C2 0.5043514000 1 H1_0 H 0.8562331505 0.4913462986 0.4691419449 H 0.0677642000 0 H2_0 H 0.8663852061 0.2429337846 0.6209152431 H 0.0677642000 0 H3_0 H 0.8748464145 0.5715666680 0.6333332558 H 0.0677642000 0 H8_0 H 0.8642296704 0.8291904206 0.9625150757 H 0.1201610000 0 C3_0 C 0.7827369801 0.3059567581 1.3394133540 C3 -0.3694294000 2 C7_0 C 0.7939410680 0.1156710563 1.0172197974 C3 -0.1393062000 2 N2_0 N 0.8362157186 1.0195854234 1.4176478874 N -0.4826460000 1 N1_0 N 0.7830813937 0.4881012080 1.5111057055 N 0.6580224000 2 C4_0 C 0.7683960778 0.1250721569 1.3366867238 C3 -0.0094750000 2 C6_0 C 0.7797747810 -0.0624379074 1.0183735943 C3 -0.1201610000 2 H7_0 H 0.8034959261 0.1063753443 0.8886474435 H 0.1201610000 0 O0_0 O 0.7705297081 0.4848657729 1.6410157359 O1 -0.3770620000 2 O1_0 O 0.7960862358 0.6489194504 1.5286843043 O1 -0.3770620000 2 C5_0 C 0.7668969298 -0.0602518935 1.1793176778 C3 -0.1201610000 2 H4_0 H 0.7586103180 0.1362821610 1.4626783051 H 0.1201610000 0 H6_0 H 0.7787211537 -0.2050452088 0.8912372936 H 0.1201610000 0 H5_0 H 0.7558463629 -0.2022196629 1.1800191314 H 0.1201610000 0 H1_1 H 0.8804946317 0.3229247202 1.0265417181 H 0.0677642000 0 C1_1 C 0.8898713025 0.2589797988 1.1489761140 C4 -0.1639421000 3 C11_1 C 0.9025435234 0.0575502971 1.0630741733 C3 0.0995224000 2 H2_1 H 0.8969310551 0.4329021091 1.2100269768 H 0.0677642000 0 H3_1 H 0.8818167681 0.1778686640 1.2783512719 H 0.0677642000 0 S0_1 S 0.9210917197 -0.0503214168 1.2065414579 S2 -0.0456008000 3 C10_1 C 0.9014437985 -0.0749646121 0.8772842940 C3 -0.1193350000 2 C8_1 C 0.9272284652 -0.2784380498 1.0188647694 C3 0.4517458000 2 C9_1 C 0.9152135602 -0.2686030391 0.8494533049 C3 -0.4854364000 2 H8_1 H 0.8912083265 -0.0342540067 0.7599605365 H 0.1201610000 0 N0_1 N 0.9414361557 -0.4505571276 1.0255589779 N -0.5066723000 2 C0_1 C 0.9163209705 -0.4423701243 0.6785103180 C2 0.5043514000 1 C2_1 C 0.9549575169 -0.4891596378 1.1679011589 C3 0.4659746000 2 H0_1 H 0.9425499566 -0.5822741386 0.9018575423 H 0.3325750000 0 N2_1 N 0.9171549632 -0.5919550868 0.5392151563 N -0.4826460000 1 C3_1 C 0.9680983496 -0.6927117271 1.1331499497 C3 -0.3694294000 2 C7_1 C 0.9570376130 -0.3360263027 1.3507497529 C3 -0.1393062000 2 N1_1 N 0.9677386381 -0.8620099238 0.9540452331 N 0.6580224000 2 C4_1 C 0.9821159160 -0.7362661234 1.2770164300 C3 -0.0094750000 2 C6_1 C 0.9709843524 -0.3812198575 1.4898206177 C3 -0.1201610000 2 H7_1 H 0.9476053368 -0.1776762255 1.3853228602 H 0.1201610000 0 O0_1 O 0.9797618370 -1.0325817255 0.9324296603 O1 -0.3770620000 2 O1_1 O 0.9551955151 -0.8385910540 0.8205120873 O1 -0.3770620000 2 C5_1 C 0.9836196205 -0.5829851724 1.4542852602 C3 -0.1201610000 2 H4_1 H 0.9916728487 -0.8936078163 1.2448140809 H 0.1201610000 0 H6_1 H 0.9720398699 -0.2569198921 1.6284134818 H 0.1201610000 0 H5_1 H 0.9945011710 -0.6196771870 1.5646128159 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1243 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3437469928 _cell_length_b 12.0585627671 _cell_length_c 12.2885881920 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.7287760719 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2540409497 0.4310656692 0.7398379744 S2 -0.0456008000 3 C8_0 C -0.1971695411 0.5163997674 0.6251024240 C3 0.4517458000 2 C11_0 C -0.1809735659 0.5222234506 0.8269794583 C3 0.0995224000 2 N0_0 N -0.2218982460 0.4993678233 0.5198728011 N -0.5066723000 2 C9_0 C -0.1197017802 0.6119561487 0.6539243664 C3 -0.4854364000 2 C1_0 C -0.1995265487 0.4947879237 0.9474719542 C4 -0.1639421000 3 C10_0 C -0.1125373160 0.6142278014 0.7689355181 C3 -0.1193350000 2 C2_0 C -0.3157585887 0.4240562128 0.4788896992 C3 0.4659746000 2 H0_0 H -0.1748853172 0.5591756799 0.4602403270 H 0.3325750000 0 C0_0 C -0.0590142920 0.6940869922 0.5736891356 C2 0.5043514000 1 H1_0 H -0.1353113686 0.4178095955 0.9596461814 H 0.0677642000 0 H2_0 H -0.3295831754 0.4840784244 0.9907527018 H 0.0677642000 0 H3_0 H -0.1486873396 0.5624931065 0.9886173986 H 0.0677642000 0 H8_0 H -0.0601228533 0.6823477130 0.8074222685 H 0.1201610000 0 C3_0 C -0.3392701115 0.4358072498 0.3673641411 C3 -0.3694294000 2 C7_0 C -0.3964030581 0.3337888210 0.5420129645 C3 -0.1393062000 2 N2_0 N -0.0086109337 0.7575788446 0.5017663556 N -0.4826460000 1 N1_0 N -0.2752646985 0.5282445863 0.2969485226 N 0.6580224000 2 C4_0 C -0.4355522773 0.3592446906 0.3241074999 C3 -0.0094750000 2 C6_0 C -0.4934908058 0.2609063741 0.4984387667 C3 -0.1201610000 2 H7_0 H -0.3821440231 0.3208624023 0.6267818518 H 0.1201610000 0 O0_0 O -0.3178496196 0.5408879566 0.2069517791 O1 -0.3770620000 2 O1_0 O -0.1797007889 0.5962729146 0.3286078079 O1 -0.3770620000 2 C5_0 C -0.5127468470 0.2720526551 0.3883399599 C3 -0.1201610000 2 H4_0 H -0.4486741162 0.3726675175 0.2390496213 H 0.1201610000 0 H6_0 H -0.5562366370 0.1939339523 0.5511353378 H 0.1201610000 0 H5_0 H -0.5882416192 0.2134042439 0.3547175881 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1244 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 38.1519743542 _cell_length_b 3.8936233784 _cell_length_c 16.9891610909 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.9934558433 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3869615598 -0.5004439256 0.2819850142 S2 -0.0456008000 3 C8_0 C 0.3979089264 -0.3946795829 0.3855844651 C3 0.4517458000 2 C11_0 C 0.4306439655 -0.3969079923 0.2778449038 C3 0.0995224000 2 N0_0 N 0.3747618294 -0.3990265204 0.4337991917 N -0.5066723000 2 C9_0 C 0.4345028878 -0.2799476679 0.4149818409 C3 -0.4854364000 2 C1_0 C 0.4398309841 -0.4425489937 0.1995082062 C4 -0.1639421000 3 C10_0 C 0.4526375669 -0.2831003626 0.3530658066 C3 -0.1193350000 2 C2_0 C 0.3391726535 -0.5088120371 0.4170636331 C3 0.4659746000 2 H0_0 H 0.3844323642 -0.2870299319 0.4918232572 H 0.3325750000 0 C0_0 C 0.4509359217 -0.1650152615 0.4967499544 C2 0.5043514000 1 H1_0 H 0.4406012370 -0.7141280997 0.1828880108 H 0.0677642000 0 H2_0 H 0.4669973610 -0.3319152080 0.2061321487 H 0.0677642000 0 H3_0 H 0.4198475262 -0.3142943968 0.1470574273 H 0.0677642000 0 H8_0 H 0.4811358043 -0.2017718946 0.3653594089 H 0.1201610000 0 C3_0 C 0.3187941540 -0.4464158027 0.4740007124 C3 -0.3694294000 2 C7_0 C 0.3203100465 -0.6868053375 0.3434325144 C3 -0.1393062000 2 N2_0 N 0.4642609058 -0.0660648229 0.5644953680 N -0.4826460000 1 N1_0 N 0.3341221126 -0.2682582529 0.5510095784 N 0.6580224000 2 C4_0 C 0.2817982895 -0.5487764309 0.4549107567 C3 -0.0094750000 2 C6_0 C 0.2840296474 -0.7877051193 0.3266494400 C3 -0.1201610000 2 H7_0 H 0.3346503043 -0.7529302086 0.2992511683 H 0.1201610000 0 O0_0 O 0.3144218271 -0.2094264727 0.5959993542 O1 -0.3770620000 2 O1_0 O 0.3674976292 -0.1710875036 0.5712651381 O1 -0.3770620000 2 C5_0 C 0.2640924348 -0.7170444948 0.3819011326 C3 -0.1201610000 2 H4_0 H 0.2676631034 -0.4893377188 0.4997635414 H 0.1201610000 0 H6_0 H 0.2710313890 -0.9260045930 0.2693029510 H 0.1201610000 0 H5_0 H 0.2353636279 -0.7941683392 0.3680525956 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1245 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 19.9778579245 _cell_length_b 3.9021113706 _cell_length_c 15.4275286884 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.6166096596 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6748706324 0.4131356672 -0.9408748574 S2 -0.0456008000 3 C8_0 C -0.6948711731 0.4945459721 -1.0513953059 C3 0.4517458000 2 C11_0 C -0.5940931738 0.5828034156 -0.9375875352 C3 0.0995224000 2 N0_0 N -0.7538963030 0.4168037335 -1.1035421449 N -0.5066723000 2 C9_0 C -0.6404857229 0.6562995003 -1.0838369961 C3 -0.4854364000 2 C1_0 C -0.5470133433 0.5934567592 -0.8541654010 C4 -0.1639421000 3 C10_0 C -0.5837141921 0.7007302154 -1.0182021569 C3 -0.1193350000 2 C2_0 C -0.8115450336 0.2540065613 -1.0865135930 C3 0.4659746000 2 H0_0 H -0.7572581662 0.4869043205 -1.1688920767 H 0.3325750000 0 C0_0 C -0.6433337532 0.7737070866 -1.1704976921 C2 0.5043514000 1 H1_0 H -0.5355570651 0.3360322904 -0.8274675592 H 0.0677642000 0 H2_0 H -0.5690215384 0.7398221063 -0.8040254613 H 0.0677642000 0 H3_0 H -0.4993659115 0.7146518243 -0.8655545236 H 0.0677642000 0 H8_0 H -0.5367677054 0.8180874525 -1.0313375161 H 0.1201610000 0 C3_0 C -0.8668877078 0.2099987192 -1.1550410143 C3 -0.3694294000 2 C7_0 C -0.8204279662 0.1244434387 -1.0032528296 C3 -0.1393062000 2 N2_0 N -0.6463257150 0.8796555684 -1.2419931915 N -0.4826460000 1 N1_0 N -0.8664502104 0.3461187903 -1.2414915381 N 0.6580224000 2 C4_0 C -0.9258354420 0.0381546753 -1.1391650147 C3 -0.0094750000 2 C6_0 C -0.8788897290 -0.0451523240 -0.9890995644 C3 -0.1201610000 2 H7_0 H -0.7809265819 0.1562027746 -0.9482280078 H 0.1201610000 0 O0_0 O -0.9183095583 0.3204276488 -1.2959510688 O1 -0.3770620000 2 O1_0 O -0.8137646602 0.4930164397 -1.2608517126 O1 -0.3770620000 2 C5_0 C -0.9319538372 -0.0921284914 -1.0574211992 C3 -0.1201610000 2 H4_0 H -0.9666351056 0.0131030599 -1.1927175284 H 0.1201610000 0 H6_0 H -0.8834071541 -0.1434853141 -0.9239503449 H 0.1201610000 0 H5_0 H -0.9775538071 -0.2294572155 -1.0466574060 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1246 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9009016619 _cell_length_b 8.8726436180 _cell_length_c 20.5211769097 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.2684334349 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3423827886 -0.7344519315 -0.9010266118 S2 -0.0456008000 3 C8_0 C -0.2597019504 -0.8628113829 -0.9183031562 C3 0.4517458000 2 C11_0 C -0.2601324257 -0.6907816947 -0.8211228041 C3 0.0995224000 2 N0_0 N -0.2738500342 -0.9492446348 -0.9757372847 N -0.5066723000 2 C9_0 C -0.1707845399 -0.8699040390 -0.8634962833 C3 -0.4854364000 2 C1_0 C -0.2878269105 -0.5775231448 -0.7761977460 C4 -0.1639421000 3 C10_0 C -0.1727001876 -0.7715383127 -0.8089354680 C3 -0.1193350000 2 C2_0 C -0.3527044629 -0.9634502452 -1.0340441273 C3 0.4659746000 2 H0_0 H -0.2149163199 -1.0201716949 -0.9767757706 H 0.3325750000 0 C0_0 C -0.0897281217 -0.9645786770 -0.8640210311 C2 0.5043514000 1 H1_0 H -0.2349187217 -0.5847272891 -0.7247057754 H 0.0677642000 0 H2_0 H -0.3640144556 -0.5964592529 -0.7725270521 H 0.0677642000 0 H3_0 H -0.2860399105 -0.4619988867 -0.7952206911 H 0.0677642000 0 H8_0 H -0.1107393969 -0.7623513790 -0.7619956908 H 0.1201610000 0 C3_0 C -0.3455168675 -1.0665721755 -1.0863678843 C3 -0.3694294000 2 C7_0 C -0.4432998743 -0.8804734628 -1.0466838955 C3 -0.1393062000 2 N2_0 N -0.0231038253 -1.0436068250 -0.8659507469 N -0.4826460000 1 N1_0 N -0.2578279882 -1.1564535414 -1.0808503638 N 0.6580224000 2 C4_0 C -0.4256657876 -1.0830558411 -1.1466173391 C3 -0.0094750000 2 C6_0 C -0.5210461467 -0.8976634325 -1.1066178533 C3 -0.1201610000 2 H7_0 H -0.4534557552 -0.8010401627 -1.0089128738 H 0.1201610000 0 O0_0 O -0.2564674706 -1.2420606765 -1.1289545183 O1 -0.3770620000 2 O1_0 O -0.1827999325 -1.1478075115 -1.0276575871 O1 -0.3770620000 2 C5_0 C -0.5125952661 -0.9993416240 -1.1571614389 C3 -0.1201610000 2 H4_0 H -0.4167205266 -1.1649839178 -1.1837633262 H 0.1201610000 0 H6_0 H -0.5897377808 -0.8320278174 -1.1134338612 H 0.1201610000 0 H5_0 H -0.5743251228 -1.0140218819 -1.2039089405 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1247 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.7337360677 _cell_length_b 8.3066629156 _cell_length_c 13.6381340180 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.9228836399 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6669825274 0.8008577010 0.0787582027 S2 -0.0456008000 3 C8_0 C -0.5910656800 0.6208958421 0.1005931603 C3 0.4517458000 2 C11_0 C -0.8082407661 0.7065764445 0.0509724719 C3 0.0995224000 2 N0_0 N -0.4689788221 0.5987090928 0.1293539807 N -0.5066723000 2 C9_0 C -0.6737920471 0.4913980096 0.0854247496 C3 -0.4854364000 2 C1_0 C -0.9200202092 0.8053320182 0.0241172288 C4 -0.1639421000 3 C10_0 C -0.7970024622 0.5429313866 0.0583176983 C3 -0.1193350000 2 C2_0 C -0.3737703890 0.7038374387 0.1500391226 C3 0.4659746000 2 H0_0 H -0.4399771778 0.4804752461 0.1396968482 H 0.3325750000 0 C0_0 C -0.6346660321 0.3305792335 0.0975689951 C2 0.5043514000 1 H1_0 H -0.9081961594 0.8718034249 -0.0446571447 H 0.0677642000 0 H2_0 H -0.9405547846 0.8931697258 0.0817522914 H 0.0677642000 0 H3_0 H -1.0018781862 0.7272574433 0.0144875770 H 0.0677642000 0 H8_0 H -0.8744392536 0.4601331433 0.0460063368 H 0.1201610000 0 C3_0 C -0.2525305151 0.6433640974 0.1791449290 C3 -0.3694294000 2 C7_0 C -0.3875221304 0.8727752627 0.1444468499 C3 -0.1393062000 2 N2_0 N -0.5968955253 0.1990889486 0.1078513125 N -0.4826460000 1 N1_0 N -0.2260749984 0.4750989635 0.1876577432 N 0.6580224000 2 C4_0 C -0.1540299549 0.7497350702 0.2026700115 C3 -0.0094750000 2 C6_0 C -0.2894635665 0.9749913459 0.1679993989 C3 -0.1201610000 2 H7_0 H -0.4763183533 0.9267585769 0.1220455594 H 0.1201610000 0 O0_0 O -0.3131490180 0.3741329715 0.1714989084 O1 -0.3770620000 2 O1_0 O -0.1181508367 0.4291667443 0.2108537817 O1 -0.3770620000 2 C5_0 C -0.1717250021 0.9141355875 0.1977160166 C3 -0.1201610000 2 H4_0 H -0.0642617663 0.6991589640 0.2255536394 H 0.1201610000 0 H6_0 H -0.3045649438 1.1046574836 0.1643218266 H 0.1201610000 0 H5_0 H -0.0954618094 0.9949111231 0.2184515681 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1248 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.7623694761 _cell_length_b 10.8736539252 _cell_length_c 13.8995006785 _cell_angle_alpha 112.7037802689 _cell_angle_beta 99.7296123225 _cell_angle_gamma 89.0799618662 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5244601799 0.5789025597 0.7058152739 S2 -0.0456008000 3 C8_0 C 0.4481696069 0.5623630818 0.8071293650 C3 0.4517458000 2 C11_0 C 0.5625812520 0.4107598830 0.6511549919 C3 0.0995224000 2 N0_0 N 0.3843796939 0.6587943026 0.8839749516 N -0.5066723000 2 C9_0 C 0.4544555084 0.4293655571 0.7984584172 C3 -0.4854364000 2 C1_0 C 0.6296281292 0.3565730015 0.5522045722 C4 -0.1639421000 3 C10_0 C 0.5193748641 0.3452267930 0.7095119546 C3 -0.1193350000 2 C2_0 C 0.3524629928 0.7882955943 0.9002328302 C3 0.4659746000 2 H0_0 H 0.3438792193 0.6297821900 0.9383802650 H 0.3325750000 0 C0_0 C 0.3938247450 0.3859313998 0.8682678640 C2 0.5043514000 1 H1_0 H 0.5490969798 0.3621422846 0.4843360423 H 0.0677642000 0 H2_0 H 0.6528399338 0.2510892094 0.5333544857 H 0.0677642000 0 H3_0 H 0.7378496528 0.4106866682 0.5581703956 H 0.0677642000 0 H8_0 H 0.5290562276 0.2385374221 0.6886048853 H 0.1201610000 0 C3_0 C 0.2569650528 0.8595659589 0.9759513781 C3 -0.3694294000 2 C7_0 C 0.4075632349 0.8582068902 0.8446574350 C3 -0.1393062000 2 N2_0 N 0.3391353272 0.3532783395 0.9266545456 N -0.4826460000 1 N1_0 N 0.1931285701 0.8009454805 1.0381063546 N 0.6580224000 2 C4_0 C 0.2178556398 0.9906835255 0.9907784539 C3 -0.0094750000 2 C6_0 C 0.3705589785 0.9886661823 0.8626303937 C3 -0.1201610000 2 H7_0 H 0.4834936418 0.8101796420 0.7881317027 H 0.1201610000 0 O0_0 O 0.2384166687 0.6891743590 1.0371701519 O1 -0.3770620000 2 O1_0 O 0.0936569783 0.8609020516 1.0914047129 O1 -0.3770620000 2 C5_0 C 0.2738971729 1.0559790461 0.9352149535 C3 -0.1201610000 2 H4_0 H 0.1425057454 1.0381099815 1.0479186299 H 0.1201610000 0 H6_0 H 0.4177335804 1.0393713121 0.8191916054 H 0.1201610000 0 H5_0 H 0.2454842979 1.1580764991 0.9472399179 H 0.1201610000 0 H2_1 H 0.7686910568 0.7447118638 0.6065700284 H 0.0677642000 0 C1_1 C 0.7431786816 0.8494718150 0.6465571001 C4 -0.1639421000 3 C11_1 C 0.8659389199 0.9386220989 0.6404934806 C3 0.0995224000 2 H1_1 H 0.7381220733 0.8687629740 0.7298436938 H 0.0677642000 0 H3_1 H 0.6280088925 0.8661368632 0.6096169751 H 0.0677642000 0 S0_1 S 0.8310855659 1.1039218771 0.6643635551 S2 -0.0456008000 3 C10_1 C 1.0152302135 0.9120272819 0.6244771488 C3 -0.1193350000 2 C8_1 C 1.0188099877 1.1417053298 0.6576731254 C3 0.4517458000 2 C9_1 C 1.1039604408 1.0270856228 0.6342676589 C3 -0.4854364000 2 H8_1 H 1.0625747372 0.8143955734 0.6087589016 H 0.1201610000 0 N0_1 N 1.0688117636 1.2641810183 0.6630465632 N -0.5066723000 2 C0_1 C 1.2619583164 1.0266127798 0.6251815609 C2 0.5043514000 1 C2_1 C 1.0218569119 1.3870331199 0.7233879974 C3 0.4659746000 2 H0_1 H 1.1347521066 1.2678063489 0.6094253111 H 0.3325750000 0 N2_1 N 1.3940747657 1.0247432674 0.6198563377 N -0.4826460000 1 C3_1 C 1.0440179162 1.5024500808 0.7007346359 C3 -0.3694294000 2 C7_1 C 0.9502682171 1.4048368886 0.8113361977 C3 -0.1393062000 2 N1_1 N 1.1188826472 1.4981087499 0.6154167521 N 0.6580224000 2 C4_1 C 0.9905799968 1.6262800026 0.7616228524 C3 -0.0094750000 2 C6_1 C 0.8987230628 1.5272580584 0.8704486523 C3 -0.1201610000 2 H7_1 H 0.9378688320 1.3209612616 0.8342925654 H 0.1201610000 0 O0_1 O 1.1814891365 1.3927171846 0.5650292581 O1 -0.3770620000 2 O1_1 O 1.1214397115 1.5984079604 0.5928971151 O1 -0.3770620000 2 C5_1 C 0.9169629905 1.6386247227 0.8449130723 C3 -0.1201610000 2 H4_1 H 1.0099756184 1.7108183492 0.7409552868 H 0.1201610000 0 H6_1 H 0.8440991845 1.5370428385 0.9377559301 H 0.1201610000 0 H5_1 H 0.8755912621 1.7343901350 0.8917652864 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1249 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.2385209832 _cell_length_b 9.9274177347 _cell_length_c 17.4059104815 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.6040615206 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6766600410 -0.4961739104 -0.9927796287 S2 -0.0456008000 3 C8_0 C -0.5873760721 -0.3834127302 -0.9642622756 C3 0.4517458000 2 C11_0 C -0.6603929384 -0.5866359158 -0.9071217442 C3 0.0995224000 2 N0_0 N -0.5570092393 -0.2792943838 -1.0072292649 N -0.5066723000 2 C9_0 C -0.5461988399 -0.4169714721 -0.8901730079 C3 -0.4854364000 2 C1_0 C -0.7228268634 -0.7020414286 -0.8928936197 C4 -0.1639421000 3 C10_0 C -0.5887463909 -0.5324565164 -0.8589136208 C3 -0.1193350000 2 C2_0 C -0.5958383690 -0.2208374519 -1.0743502869 C3 0.4659746000 2 H0_0 H -0.4947975657 -0.2319334510 -0.9865720174 H 0.3325750000 0 C0_0 C -0.4720236788 -0.3446146725 -0.8497964149 C2 0.5043514000 1 H1_0 H -0.7035778097 -0.7418441736 -0.8347924990 H 0.0677642000 0 H2_0 H -0.7161163202 -0.7843038463 -0.9342013826 H 0.0677642000 0 H3_0 H -0.7972040516 -0.6720592470 -0.8964405976 H 0.0677642000 0 H8_0 H -0.5678576888 -0.5716382996 -0.8014093745 H 0.1201610000 0 C3_0 C -0.5466889399 -0.1152922816 -1.1102116303 C3 -0.3694294000 2 C7_0 C -0.6847060766 -0.2586237717 -1.1115100758 C3 -0.1393062000 2 N2_0 N -0.4105170557 -0.2869793857 -0.8142515443 N -0.4826460000 1 N1_0 N -0.4562789770 -0.0661234029 -1.0789020231 N 0.6580224000 2 C4_0 C -0.5868750515 -0.0523884681 -1.1779841502 C3 -0.0094750000 2 C6_0 C -0.7227735380 -0.1959558989 -1.1785735635 C3 -0.1201610000 2 H7_0 H -0.7264339021 -0.3358528040 -1.0863563692 H 0.1201610000 0 O0_0 O -0.4138546980 0.0184224499 -1.1154791702 O1 -0.3770620000 2 O1_0 O -0.4207996771 -0.1099134631 -1.0136751210 O1 -0.3770620000 2 C5_0 C -0.6741099707 -0.0917604782 -1.2122243152 C3 -0.1201610000 2 H4_0 H -0.5485207799 0.0302868234 -1.2012531183 H 0.1201610000 0 H6_0 H -0.7919344537 -0.2270423945 -1.2051188830 H 0.1201610000 0 H5_0 H -0.7049094984 -0.0411046439 -1.2641829790 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1250 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.0795542613 _cell_length_b 8.1521136198 _cell_length_c 11.0521454848 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.6766191392 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8064329940 0.5439835280 -0.1089280351 S2 -0.0456008000 3 C8_0 C -0.7951070006 0.3411910220 -0.1572696344 C3 0.4517458000 2 C11_0 C -0.8867870679 0.4963148721 0.0397726167 C3 0.0995224000 2 N0_0 N -0.7361768803 0.2803902158 -0.2704835042 N -0.5066723000 2 C9_0 C -0.8539782765 0.2409146461 -0.0605012572 C3 -0.4854364000 2 C1_0 C -0.9246543170 0.6269876768 0.1364050240 C4 -0.1639421000 3 C10_0 C -0.9050255706 0.3313615464 0.0505144609 C3 -0.1193350000 2 C2_0 C -0.6835825059 0.3565297899 -0.3806354800 C3 0.4659746000 2 H0_0 H -0.7284560946 0.1539351638 -0.2781911200 H 0.3325750000 0 C0_0 C -0.8625005109 0.0703016473 -0.0740022042 C2 0.5043514000 1 H1_0 H -0.9447301595 0.7383903224 0.0940563007 H 0.0677642000 0 H2_0 H -0.8689248742 0.6602487444 0.1839427308 H 0.0677642000 0 H3_0 H -0.9904942473 0.5808148557 0.2093470836 H 0.0677642000 0 H8_0 H -0.9553270352 0.2744742362 0.1342031307 H 0.1201610000 0 C3_0 C -0.6261761059 0.2610822846 -0.4864378902 C3 -0.3694294000 2 C7_0 C -0.6835772574 0.5282268730 -0.3979742108 C3 -0.1393062000 2 N2_0 N -0.8696291460 -0.0714728236 -0.0862288654 N -0.4826460000 1 N1_0 N -0.6206305718 0.0857110668 -0.4832318794 N 0.6580224000 2 C4_0 C -0.5741905379 0.3376516574 -0.6009302047 C3 -0.0094750000 2 C6_0 C -0.6321900917 0.6008422485 -0.5117797226 C3 -0.1201610000 2 H7_0 H -0.7257566326 0.6068195715 -0.3213277267 H 0.1201610000 0 O0_0 O -0.5707510861 0.0104027371 -0.5793590570 O1 -0.3770620000 2 O1_0 O -0.6674351209 0.0094367631 -0.3832247825 O1 -0.3770620000 2 C5_0 C -0.5773205565 0.5056073820 -0.6147367655 C3 -0.1201610000 2 H4_0 H -0.5317570035 0.2605762911 -0.6783641208 H 0.1201610000 0 H6_0 H -0.6344701540 0.7339121960 -0.5202572631 H 0.1201610000 0 H5_0 H -0.5375093767 0.5611399705 -0.7050735988 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1251 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3585682205 _cell_length_b 11.6510028832 _cell_length_c 12.9546655197 _cell_angle_alpha 73.1019117273 _cell_angle_beta 96.9589199562 _cell_angle_gamma 97.0035420098 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1335505479 0.6949021887 0.5798208931 S2 -0.0456008000 3 C8_0 C 0.0517207457 0.6944880091 0.6963698107 C3 0.4517458000 2 C11_0 C 0.1659846047 0.8510935550 0.5377161716 C3 0.0995224000 2 N0_0 N -0.0102552841 0.5965166456 0.7728646108 N -0.5066723000 2 C9_0 C 0.0525442894 0.8133518963 0.7019271195 C3 -0.4854364000 2 C1_0 C 0.2423451265 0.9150527299 0.4358040990 C4 -0.1639421000 3 C10_0 C 0.1166214759 0.9005679956 0.6107602619 C3 -0.1193350000 2 C2_0 C -0.0290344435 0.4757542308 0.7809827186 C3 0.4659746000 2 H0_0 H -0.0593539749 0.6139373928 0.8358595957 H 0.3325750000 0 C0_0 C -0.0042411979 0.8466622065 0.7861246378 C2 0.5043514000 1 H1_0 H 0.2070222781 1.0074578532 0.4070216601 H 0.0677642000 0 H2_0 H 0.2051601932 0.8711509509 0.3713510714 H 0.0677642000 0 H3_0 H 0.3751192232 0.9185180874 0.4483074858 H 0.0677642000 0 H8_0 H 0.1280168012 0.9968911327 0.6015333252 H 0.1201610000 0 C3_0 C -0.1105450043 0.3927593936 0.8680585253 C3 -0.3694294000 2 C7_0 C 0.0276748375 0.4260544575 0.7064039393 C3 -0.1393062000 2 N2_0 N -0.0496789288 0.8807948260 0.8532037717 N -0.4826460000 1 N1_0 N -0.1748100604 0.4298850742 0.9496811150 N 0.6580224000 2 C4_0 C -0.1328952834 0.2688285340 0.8767627909 C3 -0.0094750000 2 C6_0 C 0.0034391976 0.3038705050 0.7163738813 C3 -0.1201610000 2 H7_0 H 0.0931982413 0.4825021616 0.6393738787 H 0.1201610000 0 O0_0 O -0.2428541229 0.3526118526 1.0234821361 O1 -0.3770620000 2 O1_0 O -0.1621140426 0.5409239975 0.9454342802 O1 -0.3770620000 2 C5_0 C -0.0775808159 0.2238003506 0.8015282584 C3 -0.1201610000 2 H4_0 H -0.1936528446 0.2104045409 0.9452106667 H 0.1201610000 0 H6_0 H 0.0511778180 0.2710354888 0.6566249027 H 0.1201610000 0 H5_0 H -0.0931916313 0.1273365573 0.8101421689 H 0.1201610000 0 N2_1 N -0.2617649184 0.5658655796 0.4913533255 N -0.4826460000 1 C0_1 C -0.3198881441 0.5939349395 0.5572199641 C2 0.5043514000 1 C9_1 C -0.3887155046 0.6243703045 0.6386866031 C3 -0.4854364000 2 C8_1 C -0.4638758544 0.5368537833 0.7222342781 C3 0.4517458000 2 C10_1 C -0.3912809259 0.7435841230 0.6465396620 C3 -0.1193350000 2 S0_1 S -0.5338271353 0.6042881843 0.8079812699 S2 -0.0456008000 3 N0_1 N -0.4783383066 0.4166830851 0.7291221825 N -0.5066723000 2 C11_1 C -0.4640759104 0.7480089658 0.7344503344 C3 0.0995224000 2 H8_1 H -0.3432157419 0.8223909914 0.5864255816 H 0.1201610000 0 C2_1 C -0.5594817899 0.3200766966 0.7963370206 C3 0.4659746000 2 H0_1 H -0.4348222654 0.3931333352 0.6672444687 H 0.3325750000 0 C1_1 C -0.4887330440 0.8543105734 0.7709962188 C4 -0.1639421000 3 C3_1 C -0.5928959889 0.2087861312 0.7681518830 C3 -0.3694294000 2 C7_1 C -0.6186383399 0.3242948693 0.8926967665 C3 -0.1393062000 2 H1_1 H -0.5474747364 0.9228068537 0.7046676532 H 0.0677642000 0 H2_1 H -0.3724675678 0.8968741277 0.7976737815 H 0.0677642000 0 H3_1 H -0.5647821133 0.8284748878 0.8389417080 H 0.0677642000 0 N1_1 N -0.5493417008 0.1968961551 0.6687650664 N 0.6580224000 2 C4_1 C -0.6783127640 0.1086730121 0.8349282012 C3 -0.0094750000 2 C6_1 C -0.7026191008 0.2249971426 0.9570109307 C3 -0.1201610000 2 H7_1 H -0.5976491060 0.4061795829 0.9184409955 H 0.1201610000 0 O0_1 O -0.4415555512 0.2711787847 0.6189144375 O1 -0.3770620000 2 O1_1 O -0.6192219845 0.1132580142 0.6325056518 O1 -0.3770620000 2 C5_1 C -0.7316845500 0.1156895864 0.9294419971 C3 -0.1201610000 2 H4_1 H -0.7017251509 0.0267830176 0.8092624364 H 0.1201610000 0 H6_1 H -0.7488169994 0.2322001598 1.0296768119 H 0.1201610000 0 H5_1 H -0.7993019232 0.0387563257 0.9807249584 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1252 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6952466535 _cell_length_b 16.5930717908 _cell_length_c 10.0846665543 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.9174672236 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6117822626 0.5784276918 0.7179823509 S2 -0.0456008000 3 C8_0 C 0.5802803186 0.6781387773 0.7530652867 C3 0.4517458000 2 C11_0 C 0.7678990101 0.6020460861 0.6385534479 C3 0.0995224000 2 N0_0 N 0.4634661641 0.7072836170 0.8146935614 N -0.5066723000 2 C9_0 C 0.6903055417 0.7280124404 0.7045144060 C3 -0.4854364000 2 C1_0 C 0.8500912472 0.5371905891 0.5798493898 C4 -0.1639421000 3 C10_0 C 0.7947290127 0.6835037405 0.6395738475 C3 -0.1193350000 2 C2_0 C 0.3522655202 0.6687159262 0.8720758708 C3 0.4659746000 2 H0_0 H 0.4543296715 0.7693717191 0.8216478280 H 0.3325750000 0 C0_0 C 0.6936686979 0.8127114598 0.7166211502 C2 0.5043514000 1 H1_0 H 0.9301634905 0.4926639424 0.6628268964 H 0.0677642000 0 H2_0 H 0.9464695337 0.5642954508 0.5370590272 H 0.0677642000 0 H3_0 H 0.7393846644 0.5039151419 0.4917317704 H 0.0677642000 0 H8_0 H 0.8862945251 0.7111421097 0.5939249249 H 0.1201610000 0 C3_0 C 0.2505970710 0.7142641481 0.9386497513 C3 -0.3694294000 2 C7_0 C 0.3338981923 0.5840965644 0.8732116888 C3 -0.1393062000 2 N2_0 N 0.6949587541 0.8831814363 0.7246706609 N -0.4826460000 1 N1_0 N 0.2435527234 0.8007074941 0.9365255211 N 0.6580224000 2 C4_0 C 0.1516649443 0.6752608514 1.0105959744 C3 -0.0094750000 2 C6_0 C 0.2339807981 0.5471171738 0.9433724032 C3 -0.1201610000 2 H7_0 H 0.3984082910 0.5453746128 0.8189028194 H 0.1201610000 0 O0_0 O 0.3307224369 0.8394753759 0.8738855242 O1 -0.3770620000 2 O1_0 O 0.1503423171 0.8359618828 0.9954335110 O1 -0.3770620000 2 C5_0 C 0.1449412988 0.5923246688 1.0156363290 C3 -0.1201610000 2 H4_0 H 0.0818221239 0.7127578227 1.0624897558 H 0.1201610000 0 H6_0 H 0.2280391107 0.4814939325 0.9414364142 H 0.1201610000 0 H5_0 H 0.0718862983 0.5630761799 1.0750484592 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1253 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1590459121 _cell_length_b 14.1777391171 _cell_length_c 10.6158346141 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.2246265712 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4037613749 0.6388032309 0.3374625833 S2 -0.0456008000 3 C8_0 C -0.1885725979 0.6378517979 0.3819650814 C3 0.4517458000 2 C11_0 C -0.3990347410 0.6693076273 0.1793504898 C3 0.0995224000 2 N0_0 N -0.0944936319 0.6176350702 0.5008507322 N -0.5066723000 2 C9_0 C -0.1159535419 0.6616998686 0.2767195117 C3 -0.4854364000 2 C1_0 C -0.5565360244 0.6848621704 0.0838490864 C4 -0.1639421000 3 C10_0 C -0.2376401865 0.6783890939 0.1627504757 C3 -0.1193350000 2 C2_0 C -0.1378297975 0.5958835880 0.6157888644 C3 0.4659746000 2 H0_0 H 0.0344413701 0.6203537093 0.5098027578 H 0.3325750000 0 C0_0 C 0.0581078921 0.6705979087 0.2870109548 C2 0.5043514000 1 H1_0 H -0.6228733247 0.7482442984 0.1066070865 H 0.0677642000 0 H2_0 H -0.6433441784 0.6253686456 0.0804230077 H 0.0677642000 0 H3_0 H -0.5280568532 0.6939624166 -0.0121924525 H 0.0677642000 0 H8_0 H -0.2048376577 0.6973870954 0.0715729654 H 0.1201610000 0 C3_0 C -0.0103145871 0.5823501726 0.7282041070 C3 -0.3694294000 2 C7_0 C -0.3051336469 0.5877968886 0.6321144999 C3 -0.1393062000 2 N2_0 N 0.2032244565 0.6789893242 0.2993377756 N -0.4826460000 1 N1_0 N 0.1645440200 0.5840689414 0.7251841389 N 0.6580224000 2 C4_0 C -0.0527088057 0.5663793369 0.8486016875 C3 -0.0094750000 2 C6_0 C -0.3441408888 0.5714706078 0.7512637325 C3 -0.1201610000 2 H7_0 H -0.4073098288 0.5958887200 0.5502559725 H 0.1201610000 0 O0_0 O 0.2109765575 0.6023363873 0.6202679156 O1 -0.3770620000 2 O1_0 O 0.2681013567 0.5665531911 0.8251043508 O1 -0.3770620000 2 C5_0 C -0.2177258845 0.5613484047 0.8610515105 C3 -0.1201610000 2 H4_0 H 0.0493315558 0.5589479756 0.9307262554 H 0.1201610000 0 H6_0 H -0.4751288390 0.5676581785 0.7593917266 H 0.1201610000 0 H5_0 H -0.2497663063 0.5493051902 0.9547220620 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1254 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 14.3081249687 _cell_length_b 11.4671853462 _cell_length_c 7.1456248779 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2136361781 0.0278629428 0.0761642186 S2 -0.0456008000 3 C8_0 C -0.1316628783 -0.0824263255 0.0795342023 C3 0.4517458000 2 C11_0 C -0.1361025122 0.1301983484 0.1660624831 C3 0.0995224000 2 N0_0 N -0.1429153484 -0.1953467690 0.0209195785 N -0.5066723000 2 C9_0 C -0.0462758946 -0.0401392020 0.1491903436 C3 -0.4854364000 2 C1_0 C -0.1652288268 0.2534663027 0.1953124226 C4 -0.1639421000 3 C10_0 C -0.0504363660 0.0804341013 0.1969607733 C3 -0.1193350000 2 C2_0 C -0.2208975358 -0.2615055647 -0.0120203747 C3 0.4659746000 2 H0_0 H -0.0829968906 -0.2464020554 0.0115035759 H 0.3325750000 0 C0_0 C 0.0327355833 -0.1122131199 0.1712088500 C2 0.5043514000 1 H1_0 H -0.2399519556 0.2600837716 0.2285851412 H 0.0677642000 0 H2_0 H -0.1522336741 0.3062299331 0.0685966780 H 0.0677642000 0 H3_0 H -0.1241759993 0.2911645327 0.3101984731 H 0.0677642000 0 H8_0 H 0.0086931693 0.1282166201 0.2538453840 H 0.1201610000 0 C3_0 C -0.2110329904 -0.3820066702 -0.0623364374 C3 -0.3694294000 2 C7_0 C -0.3130878381 -0.2181732297 0.0034029046 C3 -0.1393062000 2 N2_0 N 0.0973679979 -0.1741246713 0.1875379915 N -0.4826460000 1 N1_0 N -0.1218208120 -0.4374276658 -0.0837450842 N 0.6580224000 2 C4_0 C -0.2899903341 -0.4523417749 -0.0922281836 C3 -0.0094750000 2 C6_0 C -0.3898259131 -0.2892386333 -0.0281026240 C3 -0.1201610000 2 H7_0 H -0.3243557961 -0.1275001516 0.0420802563 H 0.1201610000 0 O0_0 O -0.0478651346 -0.3782048101 -0.0569930531 O1 -0.3770620000 2 O1_0 O -0.1180427102 -0.5423452389 -0.1283962184 O1 -0.3770620000 2 C5_0 C -0.3790909952 -0.4072626253 -0.0760042576 C3 -0.1201610000 2 H4_0 H -0.2782013565 -0.5432165881 -0.1281571056 H 0.1201610000 0 H6_0 H -0.4598722225 -0.2526438616 -0.0160940790 H 0.1201610000 0 H5_0 H -0.4400261939 -0.4622501498 -0.0986458121 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1255 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9588333170 _cell_length_b 12.7032356413 _cell_length_c 12.4608446895 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.5501807429 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9319017776 0.5563104866 0.2557309421 S2 -0.0456008000 3 C8_0 C -0.8792011023 0.4805873087 0.3770505963 C3 0.4517458000 2 C11_0 C -1.0787300578 0.4635293533 0.1751461700 C3 0.0995224000 2 N0_0 N -0.7656251440 0.5048980538 0.4822691385 N -0.5066723000 2 C9_0 C -0.9750990987 0.3858360895 0.3544707369 C3 -0.4854364000 2 C1_0 C -1.1811890330 0.4847223606 0.0542116624 C4 -0.1639421000 3 C10_0 C -1.0857869938 0.3775228021 0.2396673949 C3 -0.1193350000 2 C2_0 C -0.6520346637 0.5872811657 0.5211113432 C3 0.4659746000 2 H0_0 H -0.7595501436 0.4521315668 0.5470757668 H 0.3325750000 0 C0_0 C -0.9617611590 0.3090583875 0.4384152706 C2 0.5043514000 1 H1_0 H -1.3222236704 0.4958012654 0.0444642109 H 0.0677642000 0 H2_0 H -1.1708476257 0.4173152403 0.0014459556 H 0.0677642000 0 H3_0 H -1.1351807924 0.5553820109 0.0213690094 H 0.0677642000 0 H8_0 H -1.1674934783 0.3091320080 0.2062481095 H 0.1201610000 0 C3_0 C -0.5563015434 0.5967424078 0.6397424542 C3 -0.3694294000 2 C7_0 C -0.6208584631 0.6658365034 0.4495105401 C3 -0.1393062000 2 N2_0 N -0.9500256879 0.2466794904 0.5097760524 N -0.4826460000 1 N1_0 N -0.5674463096 0.5192195418 0.7206881296 N 0.6580224000 2 C4_0 C -0.4452653380 0.6836910198 0.6815551675 C3 -0.0094750000 2 C6_0 C -0.5101690055 0.7503453800 0.4922491289 C3 -0.1201610000 2 H7_0 H -0.6817475548 0.6584843473 0.3584073651 H 0.1201610000 0 O0_0 O -0.4856144042 0.5331785091 0.8229686371 O1 -0.3770620000 2 O1_0 O -0.6602318125 0.4372778241 0.6867474922 O1 -0.3770620000 2 C5_0 C -0.4239424768 0.7609745913 0.6091217997 C3 -0.1201610000 2 H4_0 H -0.3744836567 0.6875804271 0.7719211117 H 0.1201610000 0 H6_0 H -0.4893589604 0.8092327757 0.4340349824 H 0.1201610000 0 H5_0 H -0.3401170721 0.8285144365 0.6431304028 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1256 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2304622429 _cell_length_b 11.1435090734 _cell_length_c 13.1445855658 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.6692196841 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1744377436 0.9878997119 -0.6395726000 S2 -0.0456008000 3 C8_0 C -0.3709503676 1.0344018895 -0.6279029559 C3 0.4517458000 2 C11_0 C -0.2415127796 0.8660019373 -0.7161438162 C3 0.0995224000 2 N0_0 N -0.4155433081 1.1317201278 -0.5736981633 N -0.5066723000 2 C9_0 C -0.4853532813 0.9558053833 -0.6817261634 C3 -0.4854364000 2 C1_0 C -0.1208417130 0.7848902660 -0.7567303307 C4 -0.1639421000 3 C10_0 C -0.4093872466 0.8611735268 -0.7313752941 C3 -0.1193350000 2 C2_0 C -0.3247543770 1.2230727854 -0.5244453579 C3 0.4659746000 2 H0_0 H -0.5390899803 1.1415335404 -0.5671928686 H 0.3325750000 0 C0_0 C -0.6560191692 0.9698148020 -0.6852273048 C2 0.5043514000 1 H1_0 H 0.0056020369 0.8113601774 -0.7293836337 H 0.0677642000 0 H2_0 H -0.1383013226 0.7867502873 -0.8410679160 H 0.0677642000 0 H3_0 H -0.1387784728 0.6915909879 -0.7338134431 H 0.0677642000 0 H8_0 H -0.4787749437 0.7917081644 -0.7761940742 H 0.1201610000 0 C3_0 C -0.4022609595 1.3123364098 -0.4685395991 C3 -0.3694294000 2 C7_0 C -0.1539769088 1.2352338072 -0.5250339972 C3 -0.1393062000 2 N2_0 N -0.7977394310 0.9813590537 -0.6864945188 N -0.4826460000 1 N1_0 N -0.5753380137 1.3137536736 -0.4639396751 N 0.6580224000 2 C4_0 C -0.3099604101 1.4042949606 -0.4152103757 C3 -0.0094750000 2 C6_0 C -0.0657036366 1.3272724270 -0.4729212167 C3 -0.1201610000 2 H7_0 H -0.0885936828 1.1715259524 -0.5672512025 H 0.1201610000 0 O0_0 O -0.6662031832 1.2363607831 -0.5149604612 O1 -0.3770620000 2 O1_0 O -0.6345668790 1.3906264529 -0.4108944958 O1 -0.3770620000 2 C5_0 C -0.1430204231 1.4121755141 -0.4166827677 C3 -0.1201610000 2 H4_0 H -0.3748946964 1.4687868291 -0.3733745995 H 0.1201610000 0 H6_0 H 0.0662021317 1.3321810224 -0.4747692213 H 0.1201610000 0 H5_0 H -0.0718338170 1.4829062487 -0.3745205349 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1257 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.4556341219 _cell_length_b 8.5095112130 _cell_length_c 42.2813393153 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.1672475130 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0730099980 -0.0305800666 -0.5850226188 S2 -0.0456008000 3 C8_0 C -0.1073270450 0.1602461227 -0.5756764205 C3 0.4517458000 2 C11_0 C -0.0697348380 -0.0866318968 -0.5456037795 C3 0.0995224000 2 N0_0 N -0.1146028704 0.2832840879 -0.5965925517 N -0.5066723000 2 C9_0 C -0.1183628703 0.1770703548 -0.5427623242 C3 -0.4854364000 2 C1_0 C -0.0429649791 -0.2503847866 -0.5368015175 C4 -0.1639421000 3 C10_0 C -0.0959741802 0.0359379918 -0.5261495705 C3 -0.1193350000 2 C2_0 C -0.1266527986 0.2842743688 -0.6286601248 C3 0.4659746000 2 H0_0 H -0.1084165554 0.3957331373 -0.5876609423 H 0.3325750000 0 C0_0 C -0.1498313803 0.3166516199 -0.5276201124 C2 0.5043514000 1 H1_0 H -0.1020802865 -0.3339600774 -0.5423083263 H 0.0677642000 0 H2_0 H -0.0315781169 -0.2567999996 -0.5112662317 H 0.0677642000 0 H3_0 H 0.0252828265 -0.2896282962 -0.5493642720 H 0.0677642000 0 H8_0 H -0.1009170933 0.0265604086 -0.5005189365 H 0.1201610000 0 C3_0 C -0.1261121006 0.4291957338 -0.6460812391 C3 -0.3694294000 2 C7_0 C -0.1413782626 0.1454072432 -0.6462041407 C3 -0.1393062000 2 N2_0 N -0.1770167790 0.4313262751 -0.5146534392 N -0.4826460000 1 N1_0 N -0.1133908138 0.5792885438 -0.6313539066 N 0.6580224000 2 C4_0 C -0.1392487958 0.4297576504 -0.6789429401 C3 -0.0094750000 2 C6_0 C -0.1531961416 0.1487362455 -0.6785547443 C3 -0.1201610000 2 H7_0 H -0.1449470683 0.0324561306 -0.6341689920 H 0.1201610000 0 O0_0 O -0.1196770488 0.7014018332 -0.6474468576 O1 -0.3770620000 2 O1_0 O -0.0959247179 0.5847018161 -0.6020504461 O1 -0.3770620000 2 C5_0 C -0.1519754090 0.2912771750 -0.6953066543 C3 -0.1201610000 2 H4_0 H -0.1402387854 0.5427071514 -0.6909317192 H 0.1201610000 0 H6_0 H -0.1654144373 0.0387228157 -0.6910216290 H 0.1201610000 0 H5_0 H -0.1630137878 0.2942514698 -0.7206757418 H 0.1201610000 0 H7_1 H 0.1644801628 0.0207301704 -0.6078782398 H 0.1201610000 0 C7_1 C 0.1618706590 0.1333952724 -0.5956977961 C3 -0.1393062000 2 C2_1 C 0.1465426683 0.2727336050 -0.6130218115 C3 0.4659746000 2 C6_1 C 0.1755739943 0.1363849154 -0.5634266393 C3 -0.1201610000 2 N0_1 N 0.1331277928 0.2727913492 -0.6450380630 N -0.5066723000 2 C3_1 C 0.1470121576 0.4174987217 -0.5955166068 C3 -0.3694294000 2 C5_1 C 0.1747899300 0.2786120325 -0.5465670866 C3 -0.1201610000 2 H6_1 H 0.1887746063 0.0261447662 -0.5511470062 H 0.1201610000 0 C8_1 C 0.1265503770 0.1512408255 -0.6663271272 C3 0.4517458000 2 H0_1 H 0.1271059723 0.3857995453 -0.6537378413 H 0.3325750000 0 N1_1 N 0.1349727055 0.5677937144 -0.6102411128 N 0.6580224000 2 C4_1 C 0.1611295345 0.4175793513 -0.5627017992 C3 -0.0094750000 2 H5_1 H 0.1862958363 0.2816582260 -0.5212185461 H 0.1201610000 0 S0_1 S 0.0906108962 -0.0397965479 -0.6579316068 S2 -0.0456008000 3 C9_1 C 0.1401331466 0.1709401497 -0.6991060510 C3 -0.4854364000 2 O0_1 O 0.1428488958 0.6898684466 -0.5942376103 O1 -0.3770620000 2 O1_1 O 0.1166291075 0.5736578315 -0.6394981653 O1 -0.3770620000 2 H4_1 H 0.1621679583 0.5295253663 -0.5503288889 H 0.1201610000 0 C11_1 C 0.0911483815 -0.0923650111 -0.6976433192 C3 0.0995224000 2 C0_1 C 0.1763898791 0.3103904440 -0.7131741444 C2 0.5043514000 1 C10_1 C 0.1186502360 0.0317817092 -0.7165075241 C3 -0.1193350000 2 C1_1 C 0.0673546949 -0.2559898318 -0.7073369550 C4 -0.1639421000 3 N2_1 N 0.2085873482 0.4244373240 -0.7252166364 N -0.4826460000 1 H8_1 H 0.1279000982 0.0231531291 -0.7420975434 H 0.1201610000 0 H1_1 H 0.1208603368 -0.3407456565 -0.6982733715 H 0.0677642000 0 H2_1 H 0.0706199285 -0.2640110483 -0.7332353672 H 0.0677642000 0 H3_1 H -0.0070093680 -0.2918428249 -0.6985797398 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1258 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3189359781 _cell_length_b 12.1612632131 _cell_length_c 12.1330466036 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.5867273554 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6713229319 0.5810482192 -0.1747434046 S2 -0.0456008000 3 C8_0 C -0.8328889894 0.6256582029 -0.2496756458 C3 0.4517458000 2 C11_0 C -0.7803629185 0.5855663263 -0.0505827883 C3 0.0995224000 2 N0_0 N -0.8393836530 0.6345803988 -0.3620004087 N -0.5066723000 2 C9_0 C -0.9669473680 0.6427065957 -0.1794905239 C3 -0.4854364000 2 C1_0 C -0.7033438853 0.5555872574 0.0550540373 C4 -0.1639421000 3 C10_0 C -0.9347654644 0.6196644127 -0.0667376571 C3 -0.1193350000 2 C2_0 C -0.7189797681 0.6359488615 -0.4413429235 C3 0.4659746000 2 H0_0 H -0.9519893574 0.6324942885 -0.3961876247 H 0.3325750000 0 C0_0 C -1.1165124918 0.6743723259 -0.2212747433 C2 0.5043514000 1 H1_0 H -0.5978000456 0.6073117694 0.0707268854 H 0.0677642000 0 H2_0 H -0.6639761307 0.4691921758 0.0561154205 H 0.0677642000 0 H3_0 H -0.7905485493 0.5667941709 0.1234705182 H 0.0677642000 0 H8_0 H -1.0234676459 0.6291925347 -0.0000274240 H 0.1201610000 0 C3_0 C -0.7550400236 0.6202296800 -0.5551484255 C3 -0.3694294000 2 C7_0 C -0.5564304295 0.6537642039 -0.4160306157 C3 -0.1393062000 2 N2_0 N -1.2386987805 0.6987985659 -0.2605152789 N -0.4826460000 1 N1_0 N -0.9158685466 0.6052056927 -0.5921417807 N 0.6580224000 2 C4_0 C -0.6314730171 0.6192258973 -0.6362298261 C3 -0.0094750000 2 C6_0 C -0.4370745083 0.6539834688 -0.4974694051 C3 -0.1201610000 2 H7_0 H -0.5223233150 0.6700657193 -0.3315272826 H 0.1201610000 0 O0_0 O -1.0330305928 0.6186654934 -0.5243875736 O1 -0.3770620000 2 O1_0 O -0.9384822320 0.5803240492 -0.6901555285 O1 -0.3770620000 2 C5_0 C -0.4733512062 0.6355875439 -0.6084560644 C3 -0.1201610000 2 H4_0 H -0.6651811821 0.6058666361 -0.7211203709 H 0.1201610000 0 H6_0 H -0.3133910709 0.6688314845 -0.4740884053 H 0.1201610000 0 H5_0 H -0.3784438273 0.6369371859 -0.6717940370 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1259 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.0738468483 _cell_length_b 22.1304800240 _cell_length_c 8.7536340122 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.7488527484 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1495744995 0.3992585639 0.0767399696 S2 -0.0456008000 3 C8_0 C -0.3302035109 0.3795048196 -0.1351934653 C3 0.4517458000 2 C11_0 C -0.2123964931 0.4756759449 0.0387985178 C3 0.0995224000 2 N0_0 N -0.3803295557 0.3222771584 -0.2028557079 N -0.5066723000 2 C9_0 C -0.4300841986 0.4314490855 -0.2332746308 C3 -0.4854364000 2 C1_0 C -0.1095159801 0.5208591726 0.1817779148 C4 -0.1639421000 3 C10_0 C -0.3612793203 0.4854323206 -0.1315362899 C3 -0.1193350000 2 C2_0 C -0.3052586358 0.2667589714 -0.1297917910 C3 0.4659746000 2 H0_0 H -0.5037661663 0.3182999213 -0.3300913136 H 0.3325750000 0 C0_0 C -0.5845022371 0.4293976852 -0.4110750497 C2 0.5043514000 1 H1_0 H -0.1718409845 0.5659248296 0.1297106087 H 0.0677642000 0 H2_0 H 0.0665457137 0.5208100528 0.2375681471 H 0.0677642000 0 H3_0 H -0.1445262333 0.5114661118 0.2890324234 H 0.0677642000 0 H8_0 H -0.4186855347 0.5301860778 -0.1847623972 H 0.1201610000 0 C3_0 C -0.4096367083 0.2128104843 -0.2235873540 C3 -0.3694294000 2 C7_0 C -0.1262601971 0.2589118173 0.0377552119 C3 -0.1393062000 2 N2_0 N -0.7133082411 0.4270944050 -0.5589522691 N -0.4826460000 1 N1_0 N -0.5865926495 0.2136771114 -0.3972551369 N 0.6580224000 2 C4_0 C -0.3390935351 0.1556520381 -0.1475534216 C3 -0.0094750000 2 C6_0 C -0.0573953660 0.2020863683 0.1089889219 C3 -0.1201610000 2 H7_0 H -0.0361773779 0.2979916393 0.1126126283 H 0.1201610000 0 O0_0 O -0.6504683985 0.2637049070 -0.4765327037 O1 -0.3770620000 2 O1_0 O -0.6742236596 0.1650577407 -0.4693835567 O1 -0.3770620000 2 C5_0 C -0.1647988573 0.1498424973 0.0169005364 C3 -0.1201610000 2 H4_0 H -0.4270261387 0.1165858088 -0.2233986720 H 0.1201610000 0 H6_0 H 0.0812428506 0.1984125518 0.2389865417 H 0.1201610000 0 H5_0 H -0.1108956107 0.1052602824 0.0735580121 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1260 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 31.3628625505 _cell_length_b 40.3125468562 _cell_length_c 3.8324851980 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7104199644 0.3595743127 -1.9949887197 S2 -0.0456008000 3 C8_0 C -0.6590736964 0.3670946133 -1.8503226641 C3 0.4517458000 2 C11_0 C -0.7011257015 0.3173147369 -2.0430932060 C3 0.0995224000 2 N0_0 N -0.6409730690 0.3977604187 -1.7939762079 N -0.5066723000 2 C9_0 C -0.6358124357 0.3374738304 -1.8374890811 C3 -0.4854364000 2 C1_0 C -0.7355060683 0.2946654663 -2.1659983480 C4 -0.1639421000 3 C10_0 C -0.6602179442 0.3095641553 -1.9494912463 C3 -0.1193350000 2 C2_0 C -0.6591184960 0.4275504789 -1.7110647781 C3 0.4659746000 2 H0_0 H -0.6085432113 0.4000635248 -1.8387028354 H 0.3325750000 0 C0_0 C -0.5930787888 0.3357446154 -1.7230896474 C2 0.5043514000 1 H1_0 H -0.7210614633 0.2723573270 -2.2793059180 H 0.0677642000 0 H2_0 H -0.7555959872 0.3064285801 -2.3649782444 H 0.0677642000 0 H3_0 H -0.7565919013 0.2869980767 -1.9517183011 H 0.0677642000 0 H8_0 H -0.6481690366 0.2843009847 -1.9513372460 H 0.1201610000 0 C3_0 C -0.6345433693 0.4574945943 -1.7303876214 C3 -0.3694294000 2 C7_0 C -0.7019618636 0.4306654508 -1.6011702422 C3 -0.1393062000 2 N2_0 N -0.5578056771 0.3340124006 -1.6241646144 N -0.4826460000 1 N1_0 N -0.5913936675 0.4578509016 -1.8517938332 N 0.6580224000 2 C4_0 C -0.6525821537 0.4882475375 -1.6390961543 C3 -0.0094750000 2 C6_0 C -0.7187949078 0.4610993668 -1.5078145958 C3 -0.1201610000 2 H7_0 H -0.7220798082 0.4087706122 -1.5788588490 H 0.1201610000 0 O0_0 O -0.5723767311 0.4305502521 -1.9082209941 O1 -0.3770620000 2 O1_0 O -0.5732378332 0.4849597079 -1.9030364306 O1 -0.3770620000 2 C5_0 C -0.6942297345 0.4902486131 -1.5250268426 C3 -0.1201610000 2 H4_0 H -0.6325738603 0.5101645141 -1.6605784511 H 0.1201610000 0 H6_0 H -0.7516907840 0.4616963474 -1.4167577490 H 0.1201610000 0 H5_0 H -0.7075414090 0.5141300298 -1.4488497401 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1261 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8993496074 _cell_length_b 31.4750927674 _cell_length_c 19.9040522910 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.8847442587 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1646974769 0.9324885480 0.8260501868 S2 -0.0456008000 3 C8_0 C -0.2910062313 0.9843754759 0.8057908753 C3 0.4517458000 2 C11_0 C 0.0861254103 0.9463117997 0.9066926101 C3 0.0995224000 2 N0_0 N -0.5167780833 0.9986252315 0.7472332243 N -0.5066723000 2 C9_0 C -0.1358548916 1.0115976704 0.8599849904 C3 -0.4854364000 2 C1_0 C 0.2686626702 0.9128044669 0.9545505389 C4 -0.1639421000 3 C10_0 C 0.0768315574 0.9892630674 0.9167020627 C3 -0.1193350000 2 C2_0 C -0.6895332123 0.9779370935 0.6886986057 C3 0.4659746000 2 H0_0 H -0.5856375955 1.0305223579 0.7459538099 H 0.3325750000 0 C0_0 C -0.1973959639 1.0557147069 0.8583618597 C2 0.5043514000 1 H1_0 H 0.0815204155 0.8941651122 0.9765970241 H 0.0677642000 0 H2_0 H 0.4560977385 0.9275358289 0.9976074550 H 0.0677642000 0 H3_0 H 0.4092684771 0.8904456031 0.9279028864 H 0.0677642000 0 H8_0 H 0.2154996118 1.0050469708 0.9635151095 H 0.1201610000 0 C3_0 C -0.9323896962 1.0007630867 0.6363930057 C3 -0.3694294000 2 C7_0 C -0.6406717150 0.9344988340 0.6758058324 C3 -0.1393062000 2 N2_0 N -0.2541546920 1.0922989671 0.8568178206 N -0.4826460000 1 N1_0 N -1.0289898751 1.0441641141 0.6445106834 N 0.6580224000 2 C4_0 C -1.0976626072 0.9807763796 0.5745904563 C3 -0.0094750000 2 C6_0 C -0.8090572082 0.9153797040 0.6146724862 C3 -0.1201610000 2 H7_0 H -0.4614517342 0.9152684811 0.7133962954 H 0.1201610000 0 O0_0 O -0.8734099746 1.0648751703 0.6970998721 O1 -0.3770620000 2 O1_0 O -1.2689096947 1.0605279960 0.5998645263 O1 -0.3770620000 2 C5_0 C -1.0365145951 0.9385239866 0.5630186264 C3 -0.1201610000 2 H4_0 H -1.2743320922 0.9999912601 0.5366893715 H 0.1201610000 0 H6_0 H -0.7568927907 0.8819954678 0.6067503082 H 0.1201610000 0 H5_0 H -1.1659964704 0.9235067577 0.5147736110 H 0.1201610000 0 N2_1 N -0.6065163802 0.8369133767 0.8350515814 N -0.4826460000 1 C0_1 C -0.5682778934 0.8001123480 0.8315924906 C2 0.5043514000 1 C9_1 C -0.5297083181 0.7557064299 0.8278786557 C3 -0.4854364000 2 C8_1 C -0.6981267607 0.7314100394 0.7708799477 C3 0.4517458000 2 C10_1 C -0.3300074384 0.7302464955 0.8820936528 C3 -0.1193350000 2 S0_1 S -0.6032347586 0.6781444677 0.7860455822 S2 -0.0456008000 3 N0_1 N -0.9071465454 0.7493819111 0.7133018436 N -0.5066723000 2 C11_1 C -0.3462792364 0.6876696859 0.8680377193 C3 0.0995224000 2 H8_1 H -0.1833317700 0.7436145298 0.9303242437 H 0.1201610000 0 C2_1 C -1.1001943622 0.7320992870 0.6535371687 C3 0.4659746000 2 H0_1 H -0.9377346618 0.7821311810 0.7139178053 H 0.3325750000 0 C1_1 C -0.1840229416 0.6516686585 0.9125366794 C4 -0.1639421000 3 C3_1 C -1.3046035914 0.7590558963 0.6014642327 C3 -0.3694294000 2 C7_1 C -1.1108243390 0.6881189903 0.6392357130 C3 -0.1393062000 2 H1_1 H -0.0165183536 0.6639853280 0.9602712216 H 0.0677642000 0 H2_1 H -0.3859583266 0.6311000627 0.9261900558 H 0.0677642000 0 H3_1 H -0.0231780771 0.6314650220 0.8866995409 H 0.0677642000 0 N1_1 N -1.3219798462 0.8042598341 0.6089699993 N 0.6580224000 2 C4_1 C -1.5024167261 0.7418822998 0.5396742004 C3 -0.0094750000 2 C6_1 C -1.3081468310 0.6719746788 0.5781377298 C3 -0.1201610000 2 H7_1 H -0.9593667009 0.6656955324 0.6756182305 H 0.1201610000 0 O0_1 O -1.5061716635 0.8255917095 0.5614969309 O1 -0.3770620000 2 O1_1 O -1.1517357384 0.8217198769 0.6636796469 O1 -0.3770620000 2 C5_1 C -1.5058276094 0.6987119598 0.5274993919 C3 -0.1201610000 2 H4_1 H -1.6493179779 0.7640286004 0.5021586327 H 0.1201610000 0 H6_1 H -1.3072784941 0.6377246124 0.5707357992 H 0.1201610000 0 H5_1 H -1.6597037878 0.6857603913 0.4794093832 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1262 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4716467797 _cell_length_b 8.2662783155 _cell_length_c 22.3120509333 _cell_angle_alpha 93.1979949156 _cell_angle_beta 85.3918250071 _cell_angle_gamma 63.2082128236 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2738713971 0.8999382566 0.0572863033 S2 -0.0456008000 3 C8_0 C 0.2435505054 1.0835851117 0.0183696333 C3 0.4517458000 2 C11_0 C 0.2742928936 1.0093377625 0.1259837705 C3 0.0995224000 2 N0_0 N 0.2336620359 1.0945220980 -0.0424096228 N -0.5066723000 2 C9_0 C 0.2350290024 1.2254709327 0.0581885256 C3 -0.4854364000 2 C1_0 C 0.2944882779 0.9133688276 0.1816263467 C4 -0.1639421000 3 C10_0 C 0.2518270659 1.1807735024 0.1191006034 C3 -0.1193350000 2 C2_0 C 0.2465047880 0.9718008176 -0.0882644421 C3 0.4659746000 2 H0_0 H 0.2130530203 1.2166886144 -0.0579875206 H 0.3325750000 0 C0_0 C 0.2223238067 1.3887654480 0.0383067100 C2 0.5043514000 1 H1_0 H 0.1506497455 0.9170236588 0.1992457480 H 0.0677642000 0 H2_0 H 0.3408111073 0.9783373304 0.2172750732 H 0.0677642000 0 H3_0 H 0.4077070043 0.7695170021 0.1730695991 H 0.0677642000 0 H8_0 H 0.2491034980 1.2740448480 0.1559839392 H 0.1201610000 0 C3_0 C 0.2314294330 1.0199548212 -0.1491871382 C3 -0.3694294000 2 C7_0 C 0.2721200403 0.7950287133 -0.0792395595 C3 -0.1393062000 2 N2_0 N 0.2156558707 1.5215607707 0.0203261477 N -0.4826460000 1 N1_0 N 0.1888295833 1.1986814607 -0.1643392167 N 0.6580224000 2 C4_0 C 0.2546717291 0.8919914971 -0.1973209797 C3 -0.0094750000 2 C6_0 C 0.2893696126 0.6729973880 -0.1269998196 C3 -0.1201610000 2 H7_0 H 0.2762186013 0.7502611954 -0.0342411531 H 0.1201610000 0 O0_0 O 0.1457366262 1.2402735811 -0.2161305555 O1 -0.3770620000 2 O1_0 O 0.1941260921 1.3122100543 -0.1247340350 O1 -0.3770620000 2 C5_0 C 0.2848394907 0.7190367407 -0.1868236188 C3 -0.1201610000 2 H4_0 H 0.2503506355 0.9340500851 -0.2427042711 H 0.1201610000 0 H6_0 H 0.3041307687 0.5400435501 -0.1173760123 H 0.1201610000 0 H5_0 H 0.3014034351 0.6212053606 -0.2242941976 H 0.1201610000 0 H1_1 H 0.1808030148 0.6740416399 0.2653770659 H 0.0677642000 0 C1_1 C 0.2653679195 0.6399901223 0.3047013882 C4 -0.1639421000 3 C11_1 C 0.1241789374 0.7310949153 0.3611352162 C3 0.0995224000 2 H2_1 H 0.3840375124 0.6841141359 0.2995101933 H 0.0677642000 0 H3_1 H 0.3403698196 0.4908963910 0.3043197032 H 0.0677642000 0 S0_1 S 0.1861990727 0.6413440065 0.4294071277 S2 -0.0456008000 3 C10_1 C -0.0585285458 0.8839271115 0.3689041593 C3 -0.1193350000 2 C8_1 C -0.0331294146 0.8085114264 0.4694022640 C3 0.4517458000 2 C9_1 C -0.1497951591 0.9309579343 0.4301963519 C3 -0.4854364000 2 H8_1 H -0.1304195644 0.9598006867 0.3320645367 H 0.1201610000 0 N0_1 N -0.0922035774 0.8273986003 0.5301667172 N -0.5066723000 2 C0_1 C -0.3339991166 1.0848789728 0.4510060478 C2 0.5043514000 1 C2_1 C -0.0111266382 0.7194577059 0.5748750219 C3 0.4659746000 2 H0_1 H -0.2279475912 0.9391445417 0.5462665755 H 0.3325750000 0 N2_1 N -0.4844894041 1.2138362096 0.4699701727 N -0.4826460000 1 C3_1 C -0.1188682735 0.7627837180 0.6345485928 C3 -0.3694294000 2 C7_1 C 0.1760355437 0.5602805085 0.5654652568 C3 -0.1393062000 2 N1_1 N -0.3150130693 0.9134453841 0.6493320334 N 0.6580224000 2 C4_1 C -0.0370307482 0.6530820055 0.6810556977 C3 -0.0094750000 2 C6_1 C 0.2527272176 0.4536696269 0.6116910206 C3 -0.1201610000 2 H7_1 H 0.2642595968 0.5157431673 0.5212125269 H 0.1201610000 0 O0_1 O -0.4186874843 0.9235284772 0.6976601696 O1 -0.3770620000 2 O1_1 O -0.3806597487 1.0345296827 0.6132048682 O1 -0.3770620000 2 C5_1 C 0.1478884590 0.4999335049 0.6702952217 C3 -0.1201610000 2 H4_1 H -0.1250728577 0.6921454203 0.7253544493 H 0.1201610000 0 H6_1 H 0.3955506111 0.3301455508 0.6018022807 H 0.1201610000 0 H5_1 H 0.2074408247 0.4136243525 0.7062833659 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1263 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 32.8771365082 _cell_length_b 9.1165194442 _cell_length_c 3.9543851417 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1113394814 0.3306716272 0.5840602504 S2 -0.0456008000 3 C8_0 C -0.0999636269 0.1457389609 0.5681007394 C3 0.4517458000 2 C11_0 C -0.0664644609 0.3799435583 0.3803939359 C3 0.0995224000 2 N0_0 N -0.1226534058 0.0302181835 0.6890608386 N -0.5066723000 2 C9_0 C -0.0625637130 0.1247250092 0.4045011529 C3 -0.4854364000 2 C1_0 C -0.0571992361 0.5367715882 0.3107126034 C4 -0.1639421000 3 C10_0 C -0.0439393442 0.2585519414 0.3012529215 C3 -0.1193350000 2 C2_0 C -0.1585748671 0.0243229126 0.8612445154 C3 0.4659746000 2 H0_0 H -0.1108052367 -0.0739209220 0.6502438978 H 0.3325750000 0 C0_0 C -0.0463505263 -0.0157448409 0.3430370026 C2 0.5043514000 1 H1_0 H -0.0800346783 0.5879522703 0.1453770877 H 0.0677642000 0 H2_0 H -0.0275316404 0.5456256429 0.1856992607 H 0.0677642000 0 H3_0 H -0.0562036200 0.6031013210 0.5420071871 H 0.0677642000 0 H8_0 H -0.0149529931 0.2617259997 0.1686391239 H 0.1201610000 0 C3_0 C -0.1758559274 -0.1141733185 0.9588134963 C3 -0.3694294000 2 C7_0 C -0.1806843978 0.1513661365 0.9555806030 C3 -0.1393062000 2 N2_0 N -0.0338697061 -0.1336910788 0.2891448942 N -0.4826460000 1 N1_0 N -0.1566271895 -0.2521611615 0.8876999320 N 0.6580224000 2 C4_0 C -0.2133338815 -0.1205168476 1.1294818799 C3 -0.0094750000 2 C6_0 C -0.2173977411 0.1418490559 1.1240382803 C3 -0.1201610000 2 H7_0 H -0.1685166141 0.2593539154 0.8976711462 H 0.1201610000 0 O0_0 O -0.1235556230 -0.2529441987 0.7228481945 O1 -0.3770620000 2 O1_0 O -0.1726865274 -0.3682503956 0.9886721848 O1 -0.3770620000 2 C5_0 C -0.2345737016 0.0054450239 1.2090438113 C3 -0.1201610000 2 H4_0 H -0.2246824426 -0.2286785511 1.1970332929 H 0.1201610000 0 H6_0 H -0.2329744279 0.2429349670 1.1942430733 H 0.1201610000 0 H5_0 H -0.2637791433 0.0003319269 1.3385443796 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1264 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.5391924030 _cell_length_b 4.1595997601 _cell_length_c 18.4669532846 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3650851944 0.0729262757 0.2612942497 S2 -0.0456008000 3 C8_0 C -0.4647098947 -0.0594359759 0.2331655789 C3 0.4517458000 2 C11_0 C -0.4064615145 0.2561333227 0.3381703491 C3 0.0995224000 2 N0_0 N -0.4827814052 -0.2423021756 0.1731604203 N -0.5066723000 2 C9_0 C -0.5285085150 0.0435637969 0.2818419671 C3 -0.4854364000 2 C1_0 C -0.3467375472 0.4120483854 0.3906788558 C4 -0.1639421000 3 C10_0 C -0.4940200044 0.2214492726 0.3412657662 C3 -0.1193350000 2 C2_0 C -0.4310609582 -0.3675324297 0.1200801963 C3 0.4659746000 2 H0_0 H -0.5463178029 -0.3126848289 0.1662486602 H 0.3325750000 0 C0_0 C -0.6161810818 -0.0318442849 0.2728153639 C2 0.5043514000 1 H1_0 H -0.2935912853 0.5328844468 0.3624889520 H 0.0677642000 0 H2_0 H -0.3189214234 0.2339986639 0.4280063552 H 0.0677642000 0 H3_0 H -0.3814365479 0.5901129059 0.4233128772 H 0.0677642000 0 H8_0 H -0.5336148530 0.3203114764 0.3844810593 H 0.1201610000 0 C3_0 C -0.4673713264 -0.5688200998 0.0647860876 C3 -0.3694294000 2 C7_0 C -0.3414260837 -0.3115678902 0.1162178782 C3 -0.1393062000 2 N2_0 N -0.6887442169 -0.0994555525 0.2648419729 N -0.4826460000 1 N1_0 N -0.5551072517 -0.6741329380 0.0662698212 N 0.6580224000 2 C4_0 C -0.4162568946 -0.6846040463 0.0075567388 C3 -0.0094750000 2 C6_0 C -0.2920818624 -0.4317295033 0.0600905881 C3 -0.1201610000 2 H7_0 H -0.3091624792 -0.1720784608 0.1579115655 H 0.1201610000 0 O0_0 O -0.6064227873 -0.5583044247 0.1127547469 O1 -0.3770620000 2 O1_0 O -0.5791875879 -0.8830456857 0.0219705497 O1 -0.3770620000 2 C5_0 C -0.3295729409 -0.6138587753 0.0042696878 C3 -0.1201610000 2 H4_0 H -0.4472992862 -0.8353643238 -0.0328861378 H 0.1201610000 0 H6_0 H -0.2230783103 -0.3850330418 0.0599737792 H 0.1201610000 0 H5_0 H -0.2905263815 -0.7058685663 -0.0400815784 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1265 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.4887728706 _cell_length_b 7.0278054393 _cell_length_c 19.2779186455 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.1011634266 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9518989896 0.7018878370 0.0989162381 S2 -0.0456008000 3 C8_0 C -0.9764709196 0.6510198155 0.1762738342 C3 0.4517458000 2 C11_0 C -1.0462512286 0.7256146255 0.0446850531 C3 0.0995224000 2 N0_0 N -0.9291738915 0.6245837233 0.2459741275 N -0.5066723000 2 C9_0 C -1.0559829504 0.6525738790 0.1596684214 C3 -0.4854364000 2 C1_0 C -1.0649545438 0.7843452194 -0.0333522976 C4 -0.1639421000 3 C10_0 C -1.0944486383 0.6946729973 0.0849306266 C3 -0.1193350000 2 C2_0 C -0.8519368116 0.6011263364 0.2740505144 C3 0.4659746000 2 H0_0 H -0.9538049434 0.6362277150 0.2874340425 H 0.3325750000 0 C0_0 C -1.0906046908 0.6208191330 0.2141362615 C2 0.5043514000 1 H1_0 H -1.0176736363 0.7614059713 -0.0554438370 H 0.0677642000 0 H2_0 H -1.0795128594 0.9365822449 -0.0393716546 H 0.0677642000 0 H3_0 H -1.1144726877 0.7051887396 -0.0674310360 H 0.0677642000 0 H8_0 H -1.1560639020 0.7040917745 0.0626180640 H 0.1201610000 0 C3_0 C -0.8157320694 0.6091120196 0.3516237969 C3 -0.3694294000 2 C7_0 C -0.8047134337 0.5671358259 0.2302272103 C3 -0.1393062000 2 N2_0 N -1.1158378795 0.5958419137 0.2621260236 N -0.4826460000 1 N1_0 N -0.8570630283 0.6487441840 0.4016694719 N 0.6580224000 2 C4_0 C -0.7366489293 0.5838975462 0.3815034970 C3 -0.0094750000 2 C6_0 C -0.7269060686 0.5447785070 0.2608165816 C3 -0.1201610000 2 H7_0 H -0.8301762527 0.5552201512 0.1713876596 H 0.1201610000 0 O0_0 O -0.9290843319 0.6624251739 0.3780834828 O1 -0.3770620000 2 O1_0 O -0.8218985719 0.6697977080 0.4679446023 O1 -0.3770620000 2 C5_0 C -0.6922414925 0.5532991072 0.3367001406 C3 -0.1201610000 2 H4_0 H -0.7106352859 0.5919667296 0.4403428809 H 0.1201610000 0 H6_0 H -0.6916650657 0.5203906597 0.2256563228 H 0.1201610000 0 H5_0 H -0.6309600085 0.5369949629 0.3600569923 H 0.1201610000 0 H6_1 H -0.8030971811 1.0061709414 0.1648902606 H 0.1201610000 0 C6_1 C -0.7411430973 1.0037066508 0.1818648969 C3 -0.1201610000 2 C5_1 C -0.7017812080 0.9537652303 0.1328250758 C3 -0.1201610000 2 C7_1 C -0.7025396807 1.0520377593 0.2533292038 C3 -0.1393062000 2 C4_1 C -0.6232591676 0.9594033439 0.1561294831 C3 -0.0094750000 2 H5_1 H -0.7323703667 0.9134147039 0.0768627842 H 0.1201610000 0 C2_1 C -0.6223166119 1.0538527065 0.2799026612 C3 0.4659746000 2 H7_1 H -0.7355067731 1.0930004845 0.2888400883 H 0.1201610000 0 C3_1 C -0.5828944478 1.0107320286 0.2283045247 C3 -0.3694294000 2 H4_1 H -0.5913915385 0.9238219961 0.1190587794 H 0.1201610000 0 N0_1 N -0.5828481831 1.0965913640 0.3507794089 N -0.5066723000 2 N1_1 N -0.5017556847 1.0159853794 0.2467848036 N 0.6580224000 2 C8_1 C -0.6066274575 1.1227012703 0.4108017130 C3 0.4517458000 2 H0_1 H -0.5249445241 1.1054101246 0.3588846482 H 0.3325750000 0 O0_1 O -0.4618630274 1.0525179842 0.3120315567 O1 -0.3770620000 2 O1_1 O -0.4711353837 0.9842473627 0.1986368179 O1 -0.3770620000 2 S0_1 S -0.6917198206 1.0492411298 0.4215084915 S2 -0.0456008000 3 C9_1 C -0.5592827437 1.1969374987 0.4768265493 C3 -0.4854364000 2 C11_1 C -0.6640079491 1.1113168499 0.5132664550 C3 0.0995224000 2 C0_1 C -0.4860759270 1.2683757447 0.4843688659 C2 0.5043514000 1 C10_1 C -0.5925043703 1.1881017635 0.5343495170 C3 -0.1193350000 2 C1_1 C -0.7155593453 1.0764741523 0.5581495344 C4 -0.1639421000 3 N2_1 N -0.4253439640 1.3270787359 0.4895602669 N -0.4826460000 1 H8_1 H -0.5633595630 1.2364910694 0.5895209719 H 0.1201610000 0 H1_1 H -0.7524407500 0.9524938533 0.5386539474 H 0.0677642000 0 H2_1 H -0.6806220806 1.0496000980 0.6147185479 H 0.0677642000 0 H3_1 H -0.7518176234 1.2005032615 0.5584851512 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1266 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 31.9175177070 _cell_length_b 8.3232566130 _cell_length_c 29.0498525478 _cell_angle_alpha 90.0000000000 _cell_angle_beta 38.4525337274 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4245716740 0.9900270827 -0.8438362504 S2 -0.0456008000 3 C8_0 C 0.4647156004 0.8152731660 -0.8948120873 C3 0.4517458000 2 C11_0 C 0.3523416657 0.8893752044 -0.7641757672 C3 0.0995224000 2 N0_0 N 0.5285424351 0.8006268738 -0.9671458890 N -0.5066723000 2 C9_0 C 0.4225000029 0.6825756798 -0.8503039001 C3 -0.4854364000 2 C1_0 C 0.2935247898 0.9825352598 -0.6960696306 C4 -0.1639421000 3 C10_0 C 0.3589780113 0.7274187479 -0.7764106626 C3 -0.1193350000 2 C2_0 C 0.5746965076 0.9135263385 -1.0206980743 C3 0.4659746000 2 H0_0 H 0.5457758232 0.6850764629 -0.9878353653 H 0.3325750000 0 C0_0 C 0.4426592733 0.5239430149 -0.8773726040 C2 0.5043514000 1 H1_0 H 0.2630321065 1.0303330454 -0.6982978286 H 0.0677642000 0 H2_0 H 0.3091294524 1.0839430364 -0.6878050525 H 0.0677642000 0 H3_0 H 0.2612956253 0.9029310164 -0.6477996993 H 0.0677642000 0 H8_0 H 0.3198115476 0.6411949856 -0.7341354100 H 0.1201610000 0 C3_0 C 0.6356663230 0.8648596136 -1.0956683743 C3 -0.3694294000 2 C7_0 C 0.5648583177 1.0803461328 -1.0067072984 C3 -0.1393062000 2 N2_0 N 0.4613788761 0.3931856219 -0.9011590736 N -0.4826460000 1 N1_0 N 0.6497739399 0.7002780356 -1.1186026633 N 0.6580224000 2 C4_0 C 0.6837254490 0.9784532089 -1.1510916659 C3 -0.0094750000 2 C6_0 C 0.6128539406 1.1906102160 -1.0622087752 C3 -0.1201610000 2 H7_0 H 0.5188480091 1.1275495173 -0.9519832931 H 0.1201610000 0 O0_0 O 0.6163357441 0.5909995207 -1.0699533423 O1 -0.3770620000 2 O1_0 O 0.6947241493 0.6681534453 -1.1857930812 O1 -0.3770620000 2 C5_0 C 0.6732910702 1.1404856991 -1.1347379837 C3 -0.1201610000 2 H4_0 H 0.7290246407 0.9355093034 -1.2071487661 H 0.1201610000 0 H6_0 H 0.6027620673 1.3182288413 -1.0489299646 H 0.1201610000 0 H5_0 H 0.7109415776 1.2270663598 -1.1782888537 H 0.1201610000 0 O1_1 O 0.5437244736 0.9170468533 -0.8581477413 O1 -0.3770620000 2 N1_1 N 0.5092482985 0.7945096171 -0.8212222519 N 0.6580224000 2 O0_1 O 0.4508231743 0.8039058578 -0.7534915102 O1 -0.3770620000 2 C3_1 C 0.5362022564 0.6391795345 -0.8557433069 C3 -0.3694294000 2 C2_1 C 0.4987150920 0.4933291555 -0.8171377907 C3 0.4659746000 2 C4_1 C 0.6015948953 0.6360121778 -0.9306085301 C3 -0.0094750000 2 N0_1 N 0.4337559006 0.4980035807 -0.7451991097 N -0.5066723000 2 C7_1 C 0.5310941543 0.3487665611 -0.8575347795 C3 -0.1393062000 2 C5_1 C 0.6315352430 0.4919539775 -0.9681643366 C3 -0.1201610000 2 H4_1 H 0.6279300477 0.7490871684 -0.9585910198 H 0.1201610000 0 C8_1 C 0.3903472535 0.3762233258 -0.6959683685 C3 0.4517458000 2 H0_1 H 0.4174892484 0.6148587098 -0.7264387151 H 0.3325750000 0 C6_1 C 0.5958084768 0.3482202068 -0.9309192416 C3 -0.1201610000 2 H7_1 H 0.5043480964 0.2350735426 -0.8319713733 H 0.1201610000 0 H5_1 H 0.6817546998 0.4918752622 -1.0263867493 H 0.1201610000 0 S0_1 S 0.4136741486 0.1827483884 -0.7011305046 S2 -0.0456008000 3 C9_1 C 0.3206412320 0.3962245551 -0.6301837900 C3 -0.4854364000 2 H6_1 H 0.6178698057 0.2333914781 -0.9598944213 H 0.1201610000 0 C11_1 C 0.3321676156 0.1292921268 -0.6156627379 C3 0.0995224000 2 C0_1 C 0.2840678462 0.5363195332 -0.6096343022 C2 0.5043514000 1 C10_1 C 0.2888192054 0.2547928202 -0.5852633260 C3 -0.1193350000 2 C1_1 C 0.3167896107 -0.0358997257 -0.5857193907 C4 -0.1639421000 3 N2_1 N 0.2511826531 0.6490158570 -0.5903177289 N -0.4826460000 1 H8_1 H 0.2351246899 0.2479995786 -0.5319839413 H 0.1201610000 0 H1_1 H 0.2637773619 -0.0430591344 -0.5296806354 H 0.0677642000 0 H2_1 H 0.3249843129 -0.1260378158 -0.6197745651 H 0.0677642000 0 H3_1 H 0.3484508924 -0.0688384499 -0.5834409617 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1267 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.0208418574 _cell_length_b 3.8598978132 _cell_length_c 15.1385112014 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.8341135534 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3372845471 0.4660562954 0.3965694937 S2 -0.0456008000 3 C8_0 C 0.3472106674 0.5914789667 0.2955585166 C3 0.4517458000 2 C11_0 C 0.2966847572 0.5715189209 0.3615048086 C3 0.0995224000 2 N0_0 N 0.3773345318 0.5888809067 0.2730363905 N -0.5066723000 2 C9_0 C 0.3195945907 0.7135468124 0.2367914566 C3 -0.4854364000 2 C1_0 C 0.2731407910 0.5213411424 0.4227612510 C4 -0.1639421000 3 C10_0 C 0.2911805414 0.6991687866 0.2756669283 C3 -0.1193350000 2 C2_0 C 0.4071079522 0.4905108961 0.3200822310 C3 0.4659746000 2 H0_0 H 0.3791691542 0.6937337928 0.2110583249 H 0.3325750000 0 C0_0 C 0.3205985349 0.8460205695 0.1507069733 C2 0.5043514000 1 H1_0 H 0.2694550742 0.2458805694 0.4360033598 H 0.0677642000 0 H2_0 H 0.2496621838 0.6349504303 0.3925203974 H 0.0677642000 0 H3_0 H 0.2818309104 0.6461042433 0.4880385249 H 0.0677642000 0 H8_0 H 0.2674896383 0.7848928527 0.2407114843 H 0.1201610000 0 C3_0 C 0.4357487306 0.5564508846 0.2838698445 C3 -0.3694294000 2 C7_0 C 0.4115618065 0.3265140657 0.4049938473 C3 -0.1393062000 2 N2_0 N 0.3217370834 0.9602149793 0.0796298794 N -0.4826460000 1 N1_0 N 0.4349579973 0.7333149831 0.2000183590 N 0.6580224000 2 C4_0 C 0.4664373033 0.4605174506 0.3315877865 C3 -0.0094750000 2 C6_0 C 0.4420341518 0.2333597387 0.4508807942 C3 -0.1201610000 2 H7_0 H 0.3908251414 0.2676922889 0.4358387627 H 0.1201610000 0 O0_0 O 0.4078721155 0.8154708662 0.1521742453 O1 -0.3770620000 2 O1_0 O 0.4609667918 0.8075654882 0.1760595408 O1 -0.3770620000 2 C5_0 C 0.4697383105 0.2986513227 0.4141468221 C3 -0.1201610000 2 H4_0 H 0.4875616679 0.5216406394 0.3027767180 H 0.1201610000 0 H6_0 H 0.4441640640 0.1100197623 0.5165184843 H 0.1201610000 0 H5_0 H 0.4937333447 0.2255945021 0.4498915652 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1268 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.2428131078 _cell_length_b 8.0768851092 _cell_length_c 22.4445745104 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3533162394 0.4621081254 0.1385027089 S2 -0.0456008000 3 C8_0 C -0.3771062049 0.6657136072 0.1195423644 C3 0.4517458000 2 C11_0 C -0.3668157551 0.5005466758 0.2144886727 C3 0.0995224000 2 N0_0 N -0.3777171207 0.7345461785 0.0637725615 N -0.5066723000 2 C9_0 C -0.3956188160 0.7598432263 0.1709779174 C3 -0.4854364000 2 C1_0 C -0.3519644366 0.3668677558 0.2594754221 C4 -0.1639421000 3 C10_0 C -0.3899797101 0.6634434399 0.2241858960 C3 -0.1193350000 2 C2_0 C -0.3741865059 0.6669059599 0.0079233026 C3 0.4659746000 2 H0_0 H -0.3854327053 0.8623912508 0.0616733926 H 0.3325750000 0 C0_0 C -0.4145705188 0.9312921597 0.1691890139 C2 0.5043514000 1 H1_0 H -0.2752870165 0.3150466543 0.2571298307 H 0.0677642000 0 H2_0 H -0.4041103388 0.2630949870 0.2522064658 H 0.0677642000 0 H3_0 H -0.3638210525 0.4169719699 0.3043488568 H 0.0677642000 0 H8_0 H -0.4048411898 0.7139591655 0.2682185435 H 0.1201610000 0 C3_0 C -0.3764324891 0.7727737431 -0.0433998099 C3 -0.3694294000 2 C7_0 C -0.3702143036 0.4945992037 -0.0029264379 C3 -0.1393062000 2 N2_0 N -0.4289948598 1.0742773504 0.1670135714 N -0.4826460000 1 N1_0 N -0.3819262283 0.9493125919 -0.0392106491 N 0.6580224000 2 C4_0 C -0.3737299073 0.7060062595 -0.1012122217 C3 -0.0094750000 2 C6_0 C -0.3682402217 0.4315229978 -0.0602399227 C3 -0.1201610000 2 H7_0 H -0.3709379113 0.4078709525 0.0341553803 H 0.1201610000 0 O0_0 O -0.3866253935 1.0179683058 0.0116275787 O1 -0.3770620000 2 O1_0 O -0.3816473719 1.0333527767 -0.0857705444 O1 -0.3770620000 2 C5_0 C -0.3693954682 0.5371463996 -0.1100249134 C3 -0.1201610000 2 H4_0 H -0.3766130151 0.7930978017 -0.1380276907 H 0.1201610000 0 H6_0 H -0.3670357754 0.2975960753 -0.0662599517 H 0.1201610000 0 H5_0 H -0.3678820979 0.4862289887 -0.1549826644 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1269 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8702314670 _cell_length_b 8.7493702790 _cell_length_c 12.3347366438 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.2092581880 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3477011664 0.4902740264 -0.6463164625 S2 -0.0456008000 3 C8_0 C -0.2730870438 0.5953612705 -0.7352644975 C3 0.4517458000 2 C11_0 C -0.2313588136 0.5208036935 -0.5375255739 C3 0.0995224000 2 N0_0 N -0.3300860386 0.6247215639 -0.8418853002 N -0.5066723000 2 C9_0 C -0.1581377776 0.6464695476 -0.6830478585 C3 -0.4854364000 2 C1_0 C -0.2423511396 0.4634004770 -0.4255256005 C4 -0.1639421000 3 C10_0 C -0.1355899443 0.6030650875 -0.5703258113 C3 -0.1193350000 2 C2_0 C -0.2942870490 0.5662406712 -0.9355862212 C3 0.4659746000 2 H0_0 H -0.4132180903 0.6823603654 -0.8546167833 H 0.3325750000 0 C0_0 C -0.0747106671 0.7318234769 -0.7368737255 C2 0.5043514000 1 H1_0 H -0.2540895388 0.3388189428 -0.4238539107 H 0.0677642000 0 H2_0 H -0.3238478962 0.5130199489 -0.3952504902 H 0.0677642000 0 H3_0 H -0.1587756775 0.4957629626 -0.3696728116 H 0.0677642000 0 H8_0 H -0.0524134993 0.6336218937 -0.5146871228 H 0.1201610000 0 C3_0 C -0.3632292945 0.5941930703 -1.0415488951 C3 -0.3694294000 2 C7_0 C -0.1880826562 0.4719593051 -0.9309429794 C3 -0.1393062000 2 N2_0 N -0.0050785198 0.8008711677 -0.7821783599 N -0.4826460000 1 N1_0 N -0.4722569016 0.6883063432 -1.0569394061 N 0.6580224000 2 C4_0 C -0.3276420760 0.5259662660 -1.1357399458 C3 -0.0094750000 2 C6_0 C -0.1539704527 0.4085163026 -1.0248382030 C3 -0.1201610000 2 H7_0 H -0.1341463740 0.4477052283 -0.8514116921 H 0.1201610000 0 O0_0 O -0.5084706140 0.7505753204 -0.9743520641 O1 -0.3770620000 2 O1_0 O -0.5293016963 0.7073985080 -1.1511620519 O1 -0.3770620000 2 C5_0 C -0.2241745133 0.4333912840 -1.1281913558 C3 -0.1201610000 2 H4_0 H -0.3848810005 0.5479106101 -1.2138778338 H 0.1201610000 0 H6_0 H -0.0715005494 0.3364841684 -1.0187941495 H 0.1201610000 0 H5_0 H -0.1969995398 0.3792151240 -1.2004598918 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1270 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.8743983301 _cell_length_b 7.3533918478 _cell_length_c 20.8433102015 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.5014090164 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5105223651 0.9256067311 -0.1824809355 S2 -0.0456008000 3 C8_0 C -0.3650121202 0.7117278239 -0.2023349097 C3 0.4517458000 2 C11_0 C -0.3728304094 0.8975159067 -0.1017913015 C3 0.0995224000 2 N0_0 N -0.4297552990 0.6298767347 -0.2614556049 N -0.5066723000 2 C9_0 C -0.2099463468 0.6239028499 -0.1480244580 C3 -0.4854364000 2 C1_0 C -0.4249046578 1.0428682293 -0.0536521028 C4 -0.1639421000 3 C10_0 C -0.2187811636 0.7316433221 -0.0911497452 C3 -0.1193350000 2 C2_0 C -0.4845262366 0.7119528549 -0.3206514912 C3 0.4659746000 2 H0_0 H -0.4894468065 0.4929869527 -0.2626759225 H 0.3325750000 0 C0_0 C -0.0562105739 0.4505300079 -0.1500586383 C2 0.5043514000 1 H1_0 H -0.2789442133 1.1666300936 -0.0635415831 H 0.0677642000 0 H2_0 H -0.3417137773 0.9927651009 -0.0052639342 H 0.0677642000 0 H3_0 H -0.6979480427 1.0828250540 -0.0545915596 H 0.0677642000 0 H8_0 H -0.1089698695 0.6873921287 -0.0441542795 H 0.1201610000 0 C3_0 C -0.6551485863 0.6177279311 -0.3742363285 C3 -0.3694294000 2 C7_0 C -0.3718885784 0.8911819505 -0.3314591921 C3 -0.1393062000 2 N2_0 N 0.0783848801 0.3080704461 -0.1513442236 N -0.4826460000 1 N1_0 N -0.7839029528 0.4358801332 -0.3687716948 N 0.6580224000 2 C4_0 C -0.7118340518 0.7035669687 -0.4344170792 C3 -0.0094750000 2 C6_0 C -0.4255273600 0.9723227512 -0.3912643404 C3 -0.1201610000 2 H7_0 H -0.2312211364 0.9651857672 -0.2924250968 H 0.1201610000 0 O0_0 O -0.7089100673 0.3467015829 -0.3176976424 O1 -0.3770620000 2 O1_0 O -0.9700172746 0.3695331207 -0.4146111806 O1 -0.3770620000 2 C5_0 C -0.5988226180 0.8791623716 -0.4431565650 C3 -0.1201610000 2 H4_0 H -0.8479904708 0.6282991800 -0.4735328659 H 0.1201610000 0 H6_0 H -0.3250630069 1.1090111424 -0.3976583784 H 0.1201610000 0 H5_0 H -0.6435737197 0.9429360841 -0.4901607381 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1271 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.9408251803 _cell_length_b 8.1417498834 _cell_length_c 13.1174554827 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.6382488477 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3937887627 -0.2029671575 0.8791751198 S2 -0.0456008000 3 C8_0 C -0.3737932396 0.0007966693 0.8743521946 C3 0.4517458000 2 C11_0 C -0.4668631306 -0.1549477970 0.8856465464 C3 0.0995224000 2 N0_0 N -0.3181766965 0.0611938775 0.8731594144 N -0.5066723000 2 C9_0 C -0.4232142357 0.1025690552 0.8749685115 C3 -0.4854364000 2 C1_0 C -0.5110643150 -0.2853224623 0.8951605351 C4 -0.1639421000 3 C10_0 C -0.4754030181 0.0114000623 0.8819910123 C3 -0.1193350000 2 C2_0 C -0.2650709060 -0.0148521913 0.8719505751 C3 0.4659746000 2 H0_0 H -0.3132754653 0.1878619997 0.8758202107 H 0.3325750000 0 C0_0 C -0.4207768064 0.2750222050 0.8694360357 C2 0.5043514000 1 H1_0 H -0.4971863553 -0.3583836585 0.9664601844 H 0.0677642000 0 H2_0 H -0.5175802408 -0.3720080493 0.8296118868 H 0.0677642000 0 H3_0 H -0.5538143710 -0.2267215380 0.8977446864 H 0.0677642000 0 H8_0 H -0.5179892776 0.0684150420 0.8843308957 H 0.1201610000 0 C3_0 C -0.2125589999 0.0813948037 0.8721868387 C3 -0.3694294000 2 C7_0 C -0.2582533028 -0.1873775357 0.8698491702 C3 -0.1393062000 2 N2_0 N -0.4186307422 0.4184504272 0.8637133516 N -0.4826460000 1 N1_0 N -0.2118252461 0.2566831281 0.8805579661 N 0.6580224000 2 C4_0 C -0.1585221788 0.0056310199 0.8646262916 C3 -0.0094750000 2 C6_0 C -0.2042308761 -0.2594742886 0.8651915371 C3 -0.1201610000 2 H7_0 H -0.2959033952 -0.2674205404 0.8719128635 H 0.1201610000 0 O0_0 O -0.1643734633 0.3329738526 0.8818366049 O1 -0.3770620000 2 O1_0 O -0.2592733087 0.3328272276 0.8866101712 O1 -0.3770620000 2 C5_0 C -0.1540875003 -0.1629109958 0.8606425726 C3 -0.1201610000 2 H4_0 H -0.1206536070 0.0842784538 0.8622442662 H 0.1201610000 0 H6_0 H -0.2011014929 -0.3931368384 0.8651313488 H 0.1201610000 0 H5_0 H -0.1120017264 -0.2200161392 0.8545869902 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1272 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9909899336 _cell_length_b 17.3522166722 _cell_length_c 34.6664801819 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.1298901797 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1873565754 0.1599596224 -0.3195850007 S2 -0.0456008000 3 C8_0 C -1.2604068549 0.2407363185 -0.2927628447 C3 0.4517458000 2 C11_0 C -0.9992911795 0.1093654007 -0.2792043364 C3 0.0995224000 2 N0_0 N -1.4260930954 0.3065835858 -0.3059042812 N -0.5066723000 2 C9_0 C -1.1343097632 0.2287413230 -0.2535736381 C3 -0.4854364000 2 C1_0 C -0.8808322713 0.0287247578 -0.2835718172 C4 -0.1639421000 3 C10_0 C -0.9902446439 0.1537996201 -0.2464928790 C3 -0.1193350000 2 C2_0 C -1.5616734788 0.3299815284 -0.3423401872 C3 0.4659746000 2 H0_0 H -1.4799458805 0.3459704749 -0.2849246082 H 0.3325750000 0 C0_0 C -1.1583917396 0.2853486428 -0.2248520994 C2 0.5043514000 1 H1_0 H -1.0914385261 -0.0121822761 -0.2893434215 H 0.0677642000 0 H2_0 H -0.7289503768 0.0101830476 -0.2566675141 H 0.0677642000 0 H3_0 H -0.7242512603 0.0230780141 -0.3073674197 H 0.0677642000 0 H8_0 H -0.8872381325 0.1331645196 -0.2178297576 H 0.1201610000 0 C3_0 C -1.7550045823 0.3999009003 -0.3469539941 C3 -0.3694294000 2 C7_0 C -1.5200489739 0.2892225118 -0.3766962670 C3 -0.1393062000 2 N2_0 N -1.1832521730 0.3327310634 -0.2012790724 N -0.4826460000 1 N1_0 N -1.8296629197 0.4452469511 -0.3145270190 N 0.6580224000 2 C4_0 C -1.8869034953 0.4262068596 -0.3841207168 C3 -0.0094750000 2 C6_0 C -1.6527565608 0.3161794983 -0.4130311242 C3 -0.1201610000 2 H7_0 H -1.3701386047 0.2367473010 -0.3750966269 H 0.1201610000 0 O0_0 O -2.0210082880 0.5021792821 -0.3203602329 O1 -0.3770620000 2 O1_0 O -1.7025614524 0.4266480718 -0.2804542748 O1 -0.3770620000 2 C5_0 C -1.8361624783 0.3854884064 -0.4171044542 C3 -0.1201610000 2 H4_0 H -2.0331788892 0.4792293325 -0.3858623956 H 0.1201610000 0 H6_0 H -1.6096925755 0.2828802202 -0.4386280619 H 0.1201610000 0 H5_0 H -1.9376677822 0.4062803442 -0.4458314852 H 0.1201610000 0 H2_1 H -1.6659548627 0.0666656760 -0.3721351870 H 0.0677642000 0 C1_1 C -1.8078012948 0.0705754077 -0.4013619070 C4 -0.1639421000 3 C11_1 C -1.8388964087 -0.0056903256 -0.4212172133 C3 0.0995224000 2 H1_1 H -1.6767701017 0.1109355648 -0.4187186369 H 0.0677642000 0 H3_1 H -2.0559536461 0.0957030142 -0.3983752504 H 0.0677642000 0 S0_1 S -1.9979924518 -0.0850813326 -0.3988746567 S2 -0.0456008000 3 C10_1 C -1.7555371536 -0.0249212111 -0.4570207952 C3 -0.1193350000 2 C8_1 C -1.9619164145 -0.1446631929 -0.4380734337 C3 0.4517458000 2 C9_1 C -1.8209296439 -0.1037745319 -0.4671565292 C3 -0.4854364000 2 H8_1 H -1.6484984647 0.0162442802 -0.4756707219 H 0.1201610000 0 N0_1 N -2.0545129687 -0.2203487854 -0.4421828644 N -0.5066723000 2 C0_1 C -1.7430685612 -0.1389723845 -0.5015741196 C2 0.5043514000 1 C2_1 C -2.2048429658 -0.2697913401 -0.4186948889 C3 0.4659746000 2 H0_1 H -2.0192926812 -0.2470944628 -0.4682455349 H 0.3325750000 0 N2_1 N -1.6717557265 -0.1692319885 -0.5296760314 N -0.4826460000 1 C3_1 C -2.2868699885 -0.3467205151 -0.4315831787 C3 -0.3694294000 2 C7_1 C -2.2846394776 -0.2493550467 -0.3814898571 C3 -0.1393062000 2 N1_1 N -2.2020934927 -0.3768755590 -0.4679331624 N 0.6580224000 2 C4_1 C -2.4473356421 -0.3978798914 -0.4084572405 C3 -0.0094750000 2 C6_1 C -2.4414533045 -0.3008998084 -0.3590662162 C3 -0.1201610000 2 H7_1 H -2.2200595721 -0.1927003235 -0.3694215859 H 0.1201610000 0 O0_1 O -2.2592898830 -0.4454731496 -0.4761105085 O1 -0.3770620000 2 O1_1 O -2.0661532997 -0.3322441240 -0.4905438406 O1 -0.3770620000 2 C5_1 C -2.5261405813 -0.3755966736 -0.3723719425 C3 -0.1201610000 2 H4_1 H -2.5085847199 -0.4550939370 -0.4201518010 H 0.1201610000 0 H6_1 H -2.5019691667 -0.2815733488 -0.3308513979 H 0.1201610000 0 H5_1 H -2.6545202991 -0.4151074559 -0.3547207134 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1273 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 6.9573191914 _cell_length_b 22.2505977115 _cell_length_c 8.2796196726 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.5697387110 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9240420950 -0.3339377465 -0.3228421949 S2 -0.0456008000 3 C8_0 C -0.9252543745 -0.2938232158 -0.1448566821 C3 0.4517458000 2 C11_0 C -0.9280858851 -0.4027892659 -0.2246284477 C3 0.0995224000 2 N0_0 N -0.9219237208 -0.2328163229 -0.1257211008 N -0.5066723000 2 C9_0 C -0.9271366680 -0.3333489167 -0.0128648852 C3 -0.4854364000 2 C1_0 C -0.9234601646 -0.4599176657 -0.3179308048 C4 -0.1639421000 3 C10_0 C -0.9296285665 -0.3949429709 -0.0612358677 C3 -0.1193350000 2 C2_0 C -0.9200839541 -0.1866348221 -0.2343785740 C3 0.4659746000 2 H0_0 H -0.9339990338 -0.2166648892 -0.0115601291 H 0.3325750000 0 C0_0 C -0.9178928202 -0.3124835489 0.1498360362 C2 0.5043514000 1 H1_0 H -1.0646603373 -0.4673179010 -0.4208496529 H 0.0677642000 0 H2_0 H -0.9026281106 -0.4978875947 -0.2295600570 H 0.0677642000 0 H3_0 H -0.7978849149 -0.4602719136 -0.3730772295 H 0.0677642000 0 H8_0 H -0.9293291261 -0.4318441661 0.0247661497 H 0.1201610000 0 C3_0 C -0.9321687313 -0.1254657348 -0.1821553530 C3 -0.3694294000 2 C7_0 C -0.9100863468 -0.1956206306 -0.4005039659 C3 -0.1393062000 2 N2_0 N -0.9071908717 -0.2931554230 0.2839339979 N -0.4826460000 1 N1_0 N -0.9579549112 -0.1102743464 -0.0222018250 N 0.6580224000 2 C4_0 C -0.9253056279 -0.0774012866 -0.2909848878 C3 -0.0094750000 2 C6_0 C -0.9064592792 -0.1477571215 -0.5060501551 C3 -0.1201610000 2 H7_0 H -0.9033118185 -0.2406394795 -0.4497059760 H 0.1201610000 0 O0_0 O -0.9565715320 -0.1515739501 0.0834909869 O1 -0.3770620000 2 O1_0 O -0.9827268837 -0.0565109402 0.0112995722 O1 -0.3770620000 2 C5_0 C -0.9113955097 -0.0881498307 -0.4511527508 C3 -0.1201610000 2 H4_0 H -0.9348200511 -0.0318078093 -0.2468355379 H 0.1201610000 0 H6_0 H -0.9007018295 -0.1566489565 -0.6338200792 H 0.1201610000 0 H5_0 H -0.9086678115 -0.0506119857 -0.5346346768 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1274 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_2/n' _symmetry_Int_Tables_number 86 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -y+1/2,x+1/2,z+1/2 4 y+1/2,-x+1/2,z+1/2 5 -x+1/2,-y+1/2,-z+1/2 6 x+1/2,y+1/2,-z+1/2 7 y,-x,-z 8 -y,x,-z _cell_length_a 17.1523427051 _cell_length_b 17.1523427051 _cell_length_c 8.2992198893 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8752188786 -0.6197532932 0.7227288884 S2 -0.0456008000 3 C8_0 C -0.8410468931 -0.6910901321 0.5937152125 C3 0.4517458000 2 C11_0 C -0.9717560685 -0.6499345360 0.7034806904 C3 0.0995224000 2 N0_0 N -0.7654851843 -0.7044952379 0.5484325710 N -0.5066723000 2 C9_0 C -0.9035462756 -0.7366970249 0.5380775352 C3 -0.4854364000 2 C1_0 C -1.0345097514 -0.6096943545 0.7958371631 C4 -0.1639421000 3 C10_0 C -0.9771457565 -0.7123005618 0.6013082948 C3 -0.1193350000 2 C2_0 C -0.6961222153 -0.6715971016 0.5946783904 C3 0.4659746000 2 H0_0 H -0.7562944334 -0.7489790225 0.4654973480 H 0.3325750000 0 C0_0 C -0.8915931240 -0.8020164242 0.4382148948 C2 0.5043514000 1 H1_0 H -1.0455762212 -0.5503850326 0.7509751500 H 0.0677642000 0 H2_0 H -1.0200243211 -0.6057166982 0.9245853639 H 0.0677642000 0 H3_0 H -1.0891948811 -0.6420887598 0.7825772083 H 0.0677642000 0 H8_0 H -1.0319020886 -0.7419090367 0.5754898950 H 0.1201610000 0 C3_0 C -0.6239930479 -0.7025107011 0.5344287692 C3 -0.3694294000 2 C7_0 C -0.6906923629 -0.6076411071 0.7011651807 C3 -0.1393062000 2 N2_0 N -0.8794995283 -0.8566492152 0.3570550847 N -0.4826460000 1 N1_0 N -0.6206415507 -0.7675881624 0.4263405869 N 0.6580224000 2 C4_0 C -0.5522931565 -0.6702623312 0.5814394084 C3 -0.0094750000 2 C6_0 C -0.6191864567 -0.5763740880 0.7446189925 C3 -0.1201610000 2 H7_0 H -0.7433533001 -0.5807996244 0.7483051259 H 0.1201610000 0 O0_0 O -0.6836873712 -0.7974536515 0.3749618986 O1 -0.3770620000 2 O1_0 O -0.5561046354 -0.7938035421 0.3841256089 O1 -0.3770620000 2 C5_0 C -0.5491723106 -0.6074647597 0.6853560177 C3 -0.1201610000 2 H4_0 H -0.4995107551 -0.6964065160 0.5334845863 H 0.1201610000 0 H6_0 H -0.6181197426 -0.5264707919 0.8257424104 H 0.1201610000 0 H5_0 H -0.4928372274 -0.5841581712 0.7218338051 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1275 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.8035151485 _cell_length_b 8.1132309451 _cell_length_c 14.0226341184 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.6804610136 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1240690584 0.4017350501 0.6142699359 S2 -0.0456008000 3 C8_0 C -0.1425192212 0.6062000894 0.6225411396 C3 0.4517458000 2 C11_0 C -0.0500889009 0.4487644562 0.6125235728 C3 0.0995224000 2 N0_0 N -0.1981699284 0.6674537660 0.6242358284 N -0.5066723000 2 C9_0 C -0.0915636144 0.7073527324 0.6264550311 C3 -0.4854364000 2 C1_0 C -0.0067176567 0.3167793652 0.6046998551 C4 -0.1639421000 3 C10_0 C -0.0399006687 0.6151952519 0.6198869194 C3 -0.1193350000 2 C2_0 C -0.2517359816 0.5908801075 0.6243267123 C3 0.4659746000 2 H0_0 H -0.2019133224 0.7945256259 0.6275964868 H 0.3325750000 0 C0_0 C -0.0914104132 0.8796846967 0.6385488096 C2 0.5043514000 1 H1_0 H -0.0303856144 0.2354280574 0.5382092681 H 0.0677642000 0 H2_0 H 0.0101965910 0.2373459070 0.6735729045 H 0.0677642000 0 H3_0 H 0.0345353671 0.3742665087 0.5961303508 H 0.0677642000 0 H8_0 H 0.0037485480 0.6718205092 0.6217111299 H 0.1201610000 0 C3_0 C -0.3023302632 0.6864450910 0.6335093625 C3 -0.3694294000 2 C7_0 C -0.2605401011 0.4181412783 0.6171397310 C3 -0.1393062000 2 N2_0 N -0.0911943561 1.0225959357 0.6506759186 N -0.4826460000 1 N1_0 N -0.3022080108 0.8630595559 0.6342892983 N 0.6580224000 2 C4_0 C -0.3553291177 0.6091456319 0.6417893848 C3 -0.0094750000 2 C6_0 C -0.3137900649 0.3446874453 0.6231624485 C3 -0.1201610000 2 H7_0 H -0.2248461042 0.3388257679 0.6074122294 H 0.1201610000 0 O0_0 O -0.2560561644 0.9401886724 0.6258473293 O1 -0.3770620000 2 O1_0 O -0.3477059028 0.9386554947 0.6425588008 O1 -0.3770620000 2 C5_0 C -0.3612483192 0.4399636967 0.6370911372 C3 -0.1201610000 2 H4_0 H -0.3908862367 0.6870000306 0.6528496614 H 0.1201610000 0 H6_0 H -0.3178646484 0.2108205190 0.6186600841 H 0.1201610000 0 H5_0 H -0.4021439368 0.3817236867 0.6450606352 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1276 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1105053365 _cell_length_b 14.8644710499 _cell_length_c 9.8856681724 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.3101049568 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0263804611 0.6553452697 0.7206728322 S2 -0.0456008000 3 C8_0 C 0.0848352063 0.5655792042 0.6497314530 C3 0.4517458000 2 C11_0 C -0.1239494332 0.5894172268 0.8492023646 C3 0.0995224000 2 N0_0 N 0.1981458960 0.5659492793 0.5389840119 N -0.5066723000 2 C9_0 C 0.0430748327 0.4864624085 0.7221739300 C3 -0.4854364000 2 C1_0 C -0.2405334714 0.6288509118 0.9574861952 C4 -0.1639421000 3 C10_0 C -0.0750276022 0.5015679743 0.8348593799 C3 -0.1193350000 2 C2_0 C 0.2684442308 0.6334472213 0.4598829764 C3 0.4659746000 2 H0_0 H 0.2473144860 0.5039363399 0.5084369402 H 0.3325750000 0 C0_0 C 0.1102665848 0.4021849078 0.6837077216 C2 0.5043514000 1 H1_0 H -0.3414298724 0.6659216430 0.9152045055 H 0.0677642000 0 H2_0 H -0.1783122121 0.6768922709 1.0208763760 H 0.0677642000 0 H3_0 H -0.2936786844 0.5744109602 1.0221090118 H 0.0677642000 0 H8_0 H -0.1205148057 0.4485241124 0.9039360091 H 0.1201610000 0 C3_0 C 0.3854734212 0.6119702455 0.3475050743 C3 -0.3694294000 2 C7_0 C 0.2326407308 0.7255396458 0.4822746431 C3 -0.1393062000 2 N2_0 N 0.1654620782 0.3324008264 0.6483909064 N -0.4826460000 1 N1_0 N 0.4388024739 0.5217608086 0.3168485694 N 0.6580224000 2 C4_0 C 0.4561805920 0.6802093680 0.2631046210 C3 -0.0094750000 2 C6_0 C 0.3063697519 0.7914839022 0.3991300784 C3 -0.1201610000 2 H7_0 H 0.1468231541 0.7451408038 0.5673816849 H 0.1201610000 0 O0_0 O 0.3845121322 0.4576364167 0.3929670570 O1 -0.3770620000 2 O1_0 O 0.5383427209 0.5071786156 0.2162366114 O1 -0.3770620000 2 C5_0 C 0.4177369013 0.7694799445 0.2875567708 C3 -0.1201610000 2 H4_0 H 0.5437360806 0.6604368866 0.1794579819 H 0.1201610000 0 H6_0 H 0.2782682324 0.8620792163 0.4203082055 H 0.1201610000 0 H5_0 H 0.4741030660 0.8221689768 0.2225821918 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1277 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9996233432 _cell_length_b 14.4404788043 _cell_length_c 20.3773036498 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.5864350381 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9340829218 0.0575387705 -0.0829146094 S2 -0.0456008000 3 C8_0 C -1.1019688676 0.1657197002 -0.0643876882 C3 0.4517458000 2 C11_0 C -0.8805864447 0.0787072058 -0.1671402095 C3 0.0995224000 2 N0_0 N -1.2246796940 0.1841819798 0.0004895533 N -0.5066723000 2 C9_0 C -1.1099657032 0.2175919119 -0.1220457169 C3 -0.4854364000 2 C1_0 C -0.7479287317 0.0052413334 -0.2145618037 C4 -0.1639421000 3 C10_0 C -0.9799317668 0.1671573850 -0.1798800367 C3 -0.1193350000 2 C2_0 C -1.1740426413 0.2604740318 0.0381139141 C3 0.4659746000 2 H0_0 H -1.3597567591 0.1335359193 0.0275096929 H 0.3325750000 0 C0_0 C -1.2546511460 0.3065930917 -0.1243838813 C2 0.5043514000 1 H1_0 H -0.4930530034 -0.0166293063 -0.2063583657 H 0.0677642000 0 H2_0 H -0.7404397285 0.0308889984 -0.2653206420 H 0.0677642000 0 H3_0 H -0.9072971809 -0.0570586707 -0.2102737540 H 0.0677642000 0 H8_0 H -0.9639395921 0.1967726021 -0.2292052274 H 0.1201610000 0 C3_0 C -1.3251859893 0.2667553222 0.1051181789 C3 -0.3694294000 2 C7_0 C -0.9689367708 0.3351911496 0.0136528669 C3 -0.1393062000 2 N2_0 N -1.3790175268 0.3798156653 -0.1261232747 N -0.4826460000 1 N1_0 N -1.5353626797 0.1953921375 0.1358785114 N 0.6580224000 2 C4_0 C -1.2773838889 0.3457303532 0.1434561064 C3 -0.0094750000 2 C6_0 C -0.9243249612 0.4117087802 0.0524855412 C3 -0.1201610000 2 H7_0 H -0.8411876813 0.3318640649 -0.0362836321 H 0.1201610000 0 O0_0 O -1.5876608737 0.1225159064 0.1034971718 O1 -0.3770620000 2 O1_0 O -1.6667265428 0.2052977166 0.1938577343 O1 -0.3770620000 2 C5_0 C -1.0823559503 0.4184959885 0.1175312543 C3 -0.1201610000 2 H4_0 H -1.4000050955 0.3469811986 0.1937951729 H 0.1201610000 0 H6_0 H -0.7606362203 0.4676376104 0.0325298244 H 0.1201610000 0 H5_0 H -1.0501580908 0.4806195413 0.1463365005 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1278 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1127005158 _cell_length_b 21.7972938953 _cell_length_c 7.7445422983 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.4729472459 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7268428504 0.9465720450 -0.8833039260 S2 -0.0456008000 3 C8_0 C -0.5155910839 0.9188648728 -0.8529698217 C3 0.4517458000 2 C11_0 C -0.6316172643 1.0167295810 -0.7748952739 C3 0.0995224000 2 N0_0 N -0.4837832964 0.8630143193 -0.9129922789 N -0.5066723000 2 C9_0 C -0.3747465806 0.9631329384 -0.7586238014 C3 -0.4854364000 2 C1_0 C -0.7569920029 1.0645276350 -0.7621909728 C4 -0.1639421000 3 C10_0 C -0.4435389011 1.0183663737 -0.7159195082 C3 -0.1193350000 2 C2_0 C -0.5864763545 0.8098364867 -0.9651343466 C3 0.4659746000 2 H0_0 H -0.3518673278 0.8560495975 -0.8996968682 H 0.3325750000 0 C0_0 C -0.1867239974 0.9522747617 -0.7115560750 C2 0.5043514000 1 H1_0 H -0.6742612171 1.1014449180 -0.6627083031 H 0.0677642000 0 H2_0 H -0.8491240119 1.0453621834 -0.7081120469 H 0.0677642000 0 H3_0 H -0.8466928252 1.0852643507 -0.9067777558 H 0.0677642000 0 H8_0 H -0.3529013723 1.0571113927 -0.6409942627 H 0.1201610000 0 C3_0 C -0.5044060608 0.7539817398 -0.9868112304 C3 -0.3694294000 2 C7_0 C -0.7715477791 0.8057026061 -0.9936288794 C3 -0.1393062000 2 N2_0 N -0.0316381295 0.9419107216 -0.6748002629 N -0.4826460000 1 N1_0 N -0.3232123613 0.7518889343 -0.9757230838 N 0.6580224000 2 C4_0 C -0.6018625889 0.6980779453 -1.0224830302 C3 -0.0094750000 2 C6_0 C -0.8647231066 0.7501534498 -1.0287788435 C3 -0.1201610000 2 H7_0 H -0.8429257692 0.8466047819 -0.9833248655 H 0.1201610000 0 O0_0 O -0.2599236393 0.7018134028 -0.9964513561 O1 -0.3770620000 2 O1_0 O -0.2304747485 0.8012066360 -0.9477740487 O1 -0.3770620000 2 C5_0 C -0.7793813225 0.6954377382 -1.0408161945 C3 -0.1201610000 2 H4_0 H -0.5335715564 0.6572881487 -1.0388139204 H 0.1201610000 0 H6_0 H -1.0049732304 0.7491643349 -1.0433430931 H 0.1201610000 0 H5_0 H -0.8543197738 0.6519499931 -1.0704486080 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1279 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 16.9308201398 _cell_length_b 18.1927581276 _cell_length_c 3.8795689974 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5722041321 0.5888195540 0.8242984249 S2 -0.0456008000 3 C8_0 C 0.6507671436 0.6448316082 0.7153844733 C3 0.4517458000 2 C11_0 C 0.5027142077 0.6493284305 0.6539612685 C3 0.0995224000 2 N0_0 N 0.7290946782 0.6347546508 0.7906352429 N -0.5066723000 2 C9_0 C 0.6228328486 0.7077960968 0.5451569608 C3 -0.4854364000 2 C1_0 C 0.4166549572 0.6326641831 0.6767622720 C4 -0.1639421000 3 C10_0 C 0.5388716718 0.7096092751 0.5149281325 C3 -0.1193350000 2 C2_0 C 0.7688247491 0.5788024795 0.9500422892 C3 0.4659746000 2 H0_0 H 0.7666985469 0.6782474788 0.7344135401 H 0.3325750000 0 C0_0 C 0.6749397808 0.7613893501 0.4143031772 C2 0.5043514000 1 H1_0 H 0.3830612240 0.6757433467 0.5445405099 H 0.0677642000 0 H2_0 H 0.3958946568 0.6316213996 0.9450773919 H 0.0677642000 0 H3_0 H 0.4019120964 0.5792742864 0.5598260701 H 0.0677642000 0 H8_0 H 0.5070111569 0.7540793683 0.3893129012 H 0.1201610000 0 C3_0 C 0.8512847051 0.5862031932 1.0266518824 C3 -0.3694294000 2 C7_0 C 0.7328283869 0.5116928584 1.0447368381 C3 -0.1393062000 2 N2_0 N 0.7206806695 0.8034957458 0.3029997734 N -0.4826460000 1 N1_0 N 0.8965556001 0.6496133491 0.9318602620 N 0.6580224000 2 C4_0 C 0.8925221523 0.5294036361 1.1937571872 C3 -0.0094750000 2 C6_0 C 0.7749403340 0.4560037320 1.2037956088 C3 -0.1201610000 2 H7_0 H 0.6709663119 0.5025614339 0.9834717793 H 0.1201610000 0 O0_0 O 0.9680699488 0.6523751503 1.0064204402 O1 -0.3770620000 2 O1_0 O 0.8631357371 0.7014550299 0.7685109560 O1 -0.3770620000 2 C5_0 C 0.8554460801 0.4645549009 1.2817301017 C3 -0.1201610000 2 H4_0 H 0.9546061369 0.5391512512 1.2478161469 H 0.1201610000 0 H6_0 H 0.7457251607 0.4044796195 1.2678052250 H 0.1201610000 0 H5_0 H 0.8877969825 0.4205831359 1.4092962400 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1280 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.6066514364 _cell_length_b 19.6718805698 _cell_length_c 9.0650697359 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.2173559697 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1142892983 0.2870127424 0.4602644779 S2 -0.0456008000 3 C8_0 C 0.1412991174 0.3053700171 0.2950209152 C3 0.4517458000 2 C11_0 C 0.1118750160 0.3724755240 0.5086294771 C3 0.0995224000 2 N0_0 N 0.1455455505 0.2606915723 0.1819692058 N -0.5066723000 2 C9_0 C 0.1504368273 0.3759039414 0.2822400152 C3 -0.4854364000 2 C1_0 C 0.0916682805 0.3926340021 0.6512171759 C4 -0.1639421000 3 C10_0 C 0.1327071506 0.4131213025 0.4035592099 C3 -0.1193350000 2 C2_0 C 0.1353913690 0.1915203134 0.1696847946 C3 0.4659746000 2 H0_0 H 0.1486687478 0.2814201357 0.0789536301 H 0.3325750000 0 C0_0 C 0.1698698418 0.4059440627 0.1567085411 C2 0.5043514000 1 H1_0 H 0.1553274292 0.3827877097 0.7647327789 H 0.0677642000 0 H2_0 H 0.0275463916 0.3651588844 0.6560939129 H 0.0677642000 0 H3_0 H 0.0753151160 0.4472329250 0.6449193311 H 0.0677642000 0 H8_0 H 0.1372587538 0.4683037826 0.4138248652 H 0.1201610000 0 C3_0 C 0.1232877106 0.1576110154 0.0228787585 C3 -0.3694294000 2 C7_0 C 0.1367191804 0.1500896671 0.2977652888 C3 -0.1393062000 2 N2_0 N 0.1851318554 0.4304093703 0.0507501263 N -0.4826460000 1 N1_0 N 0.1220201233 0.1931864971 -0.1161597373 N 0.6580224000 2 C4_0 C 0.1118708949 0.0867311325 0.0092397982 C3 -0.0094750000 2 C6_0 C 0.1273445773 0.0802620560 0.2823077104 C3 -0.1201610000 2 H7_0 H 0.1489748375 0.1727740719 0.4134176993 H 0.1201610000 0 O0_0 O 0.1359095422 0.2570406220 -0.1082757826 O1 -0.3770620000 2 O1_0 O 0.1077825040 0.1611525179 -0.2419007801 O1 -0.3770620000 2 C5_0 C 0.1140248405 0.0477489406 0.1373389302 C3 -0.1201610000 2 H4_0 H 0.1028863452 0.0642717820 -0.1051080905 H 0.1201610000 0 H6_0 H 0.1318907372 0.0505083218 0.3862780500 H 0.1201610000 0 H5_0 H 0.1068552347 -0.0073674111 0.1268476989 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1281 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.7006612167 _cell_length_b 8.3055525821 _cell_length_c 9.3369359282 _cell_angle_alpha 76.5145789128 _cell_angle_beta 84.7280116234 _cell_angle_gamma 68.5253023508 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0850374468 0.2091206357 0.7124500748 S2 -0.0456008000 3 C8_0 C 0.1582052184 0.3765196695 0.6302108774 C3 0.4517458000 2 C11_0 C -0.0341642283 0.3271075550 0.8400339172 C3 0.0995224000 2 N0_0 N 0.2647113003 0.3786298993 0.5131014729 N -0.5066723000 2 C9_0 C 0.0911450348 0.5191646265 0.7013250120 C3 -0.4854364000 2 C1_0 C -0.1346288499 0.2485227940 0.9530093389 C4 -0.1639421000 3 C10_0 C -0.0181456247 0.4888446482 0.8193726077 C3 -0.1193350000 2 C2_0 C 0.3262586126 0.2685982435 0.4163543473 C3 0.4659746000 2 H0_0 H 0.3015520774 0.4875765728 0.4835716140 H 0.3325750000 0 C0_0 C 0.1287465470 0.6746961210 0.6571573999 C2 0.5043514000 1 H1_0 H -0.2051532027 0.1887408266 0.9042749999 H 0.0677642000 0 H2_0 H -0.2226417746 0.3515573573 1.0053545053 H 0.0677642000 0 H3_0 H -0.0573943834 0.1452052070 1.0408536339 H 0.0677642000 0 H8_0 H -0.0840359031 0.5860589353 0.8850117384 H 0.1201610000 0 C3_0 C 0.4250352898 0.3134959615 0.2926186205 C3 -0.3694294000 2 C7_0 C 0.2954837006 0.1102361436 0.4301354698 C3 -0.1393062000 2 N2_0 N 0.1629627898 0.8021165939 0.6187197653 N -0.4826460000 1 N1_0 N 0.4621683225 0.4726254588 0.2633087316 N 0.6580224000 2 C4_0 C 0.4869758909 0.2031245069 0.1911990594 C3 -0.0094750000 2 C6_0 C 0.3579531833 0.0033020111 0.3292901323 C3 -0.1201610000 2 H7_0 H 0.2227975717 0.0664322643 0.5213022256 H 0.1201610000 0 O0_0 O 0.4079675448 0.5778418768 0.3509080731 O1 -0.3770620000 2 O1_0 O 0.5456975067 0.5067812812 0.1528461868 O1 -0.3770620000 2 C5_0 C 0.4546865822 0.0486489101 0.2088669224 C3 -0.1201610000 2 H4_0 H 0.5590515338 0.2449356593 0.0986490696 H 0.1201610000 0 H6_0 H 0.3329754869 -0.1191220594 0.3459253084 H 0.1201610000 0 H5_0 H 0.5052293763 -0.0383437950 0.1316490128 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1282 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 16.7019166247 _cell_length_b 7.4168171104 _cell_length_c 19.0546813612 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9297986291 0.8114848745 0.0373365443 S2 -0.0456008000 3 C8_0 C -0.8279932635 0.8287416297 0.0520393079 C3 0.4517458000 2 C11_0 C -0.9171409043 0.7249041294 -0.0465965217 C3 0.0995224000 2 N0_0 N -0.7908784642 0.8968105113 0.1106689732 N -0.5066723000 2 C9_0 C -0.7857697557 0.7664883091 -0.0069567699 C3 -0.4854364000 2 C1_0 C -0.9869733439 0.6725953786 -0.0905768212 C4 -0.1639421000 3 C10_0 C -0.8375980170 0.7090550771 -0.0621444219 C3 -0.1193350000 2 C2_0 C -0.8204891180 0.9727768780 0.1709207578 C3 0.4659746000 2 H0_0 H -0.7287437661 0.9004140391 0.1102407295 H 0.3325750000 0 C0_0 C -0.7017043219 0.7626725455 -0.0127230602 C2 0.5043514000 1 H1_0 H -1.0080068712 0.5359672620 -0.0778402726 H 0.0677642000 0 H2_0 H -0.9697734092 0.6747411396 -0.1460729443 H 0.0677642000 0 H3_0 H -1.0380479057 0.7629408087 -0.0830625046 H 0.0677642000 0 H8_0 H -0.8162736698 0.6540445513 -0.1116018320 H 0.1201610000 0 C3_0 C -0.7668153700 1.0417807296 0.2232849049 C3 -0.3694294000 2 C7_0 C -0.9032078316 0.9876874166 0.1856343054 C3 -0.1393062000 2 N2_0 N -0.6320729833 0.7572273587 -0.0199871475 N -0.4826460000 1 N1_0 N -0.6814107449 1.0353202952 0.2160535548 N 0.6580224000 2 C4_0 C -0.7965590041 1.1215977289 0.2849543516 C3 -0.0094750000 2 C6_0 C -0.9311993012 1.0692745935 0.2461504366 C3 -0.1201610000 2 H7_0 H -0.9467027646 0.9345242532 0.1486490004 H 0.1201610000 0 O0_0 O -0.6510521027 0.9672336037 0.1610591546 O1 -0.3770620000 2 O1_0 O -0.6384200120 1.0973616910 0.2637407526 O1 -0.3770620000 2 C5_0 C -0.8778466736 1.1377453371 0.2965426011 C3 -0.1201610000 2 H4_0 H -0.7529455047 1.1694165374 0.3229500647 H 0.1201610000 0 H6_0 H -0.9957656867 1.0783777699 0.2543170074 H 0.1201610000 0 H5_0 H -0.8995531234 1.2000229081 0.3446927497 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1283 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 9.5415425282 _cell_length_b 10.5037555734 _cell_length_c 13.0424815321 _cell_angle_alpha 104.5473431576 _cell_angle_beta 86.6480032545 _cell_angle_gamma 74.6055200460 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8018410108 0.1972736073 0.1516120248 S2 -0.0456008000 3 C8_0 C 0.7803643887 0.1823085365 0.2802646711 C3 0.4517458000 2 C11_0 C 0.6431402414 0.3346355523 0.1754013677 C3 0.0995224000 2 N0_0 N 0.8633668693 0.0815116322 0.3192057864 N -0.5066723000 2 C9_0 C 0.6549538073 0.2839839616 0.3397358550 C3 -0.4854364000 2 C1_0 C 0.5963757672 0.4006538068 0.0894099901 C4 -0.1639421000 3 C10_0 C 0.5781547720 0.3687008623 0.2786285949 C3 -0.1193350000 2 C2_0 C 0.9966782110 -0.0140141293 0.2791536513 C3 0.4659746000 2 H0_0 H 0.8199401370 0.0701129980 0.3897385687 H 0.3325750000 0 C0_0 C 0.6111367425 0.3009170560 0.4484580698 C2 0.5043514000 1 H1_0 H 0.6867705366 0.4233988200 0.0483397469 H 0.0677642000 0 H2_0 H 0.5086378541 0.4965815202 0.1245831368 H 0.0677642000 0 H3_0 H 0.5504910742 0.3357465385 0.0287386082 H 0.0677642000 0 H8_0 H 0.4808432006 0.4550419268 0.3125934624 H 0.1201610000 0 C3_0 C 1.0535093681 -0.1217700681 0.3281393518 C3 -0.3694294000 2 C7_0 C 1.0855317039 -0.0109821025 0.1899983249 C3 -0.1393062000 2 N2_0 N 0.5736632202 0.3163946844 0.5390956942 N -0.4826460000 1 N1_0 N 0.9765894824 -0.1353631031 0.4205727485 N 0.6580224000 2 C4_0 C 1.1912354707 -0.2184190170 0.2884729546 C3 -0.0094750000 2 C6_0 C 1.2199179942 -0.1082782684 0.1514392860 C3 -0.1201610000 2 H7_0 H 1.0531668310 0.0724511922 0.1529765625 H 0.1201610000 0 O0_0 O 0.8567219655 -0.0445383736 0.4644215659 O1 -0.3770620000 2 O1_0 O 1.0280588786 -0.2343838414 0.4568336418 O1 -0.3770620000 2 C5_0 C 1.2738824279 -0.2130545207 0.2001600302 C3 -0.1201610000 2 H4_0 H 1.2309469991 -0.2951346273 0.3307045774 H 0.1201610000 0 H6_0 H 1.2851661551 -0.0991916033 0.0837610369 H 0.1201610000 0 H5_0 H 1.3809644812 -0.2875372859 0.1703535981 H 0.1201610000 0 H8_1 H 0.4602654987 0.0972326849 0.1430125966 H 0.1201610000 0 C10_1 C 0.5118013152 0.0248572006 0.1860549134 C3 -0.1193350000 2 C9_1 C 0.6358380837 -0.0919210441 0.1403849933 C3 -0.4854364000 2 C11_1 C 0.4621278995 0.0359827092 0.2892974933 C3 0.0995224000 2 C0_1 C 0.7107040833 -0.1250638132 0.0366048890 C2 0.5043514000 1 C8_1 C 0.6807649052 -0.1705805374 0.2115817949 C3 0.4517458000 2 S0_1 S 0.5675001554 -0.0982886024 0.3324425172 S2 -0.0456008000 3 C1_1 C 0.3344816966 0.1415606434 0.3610374172 C4 -0.1639421000 3 N2_1 N 0.7743757615 -0.1534039398 -0.0494316489 N -0.4826460000 1 N0_1 N 0.8041940531 -0.2807753400 0.1870352435 N -0.5066723000 2 H1_1 H 0.3676912481 0.1999164129 0.4330978470 H 0.0677642000 0 H2_1 H 0.2817977374 0.2137242335 0.3172924486 H 0.0677642000 0 H3_1 H 0.2528815750 0.0963433023 0.3881801014 H 0.0677642000 0 C2_1 C 0.8610991466 -0.3752472653 0.2408752537 C3 0.4659746000 2 H0_1 H 0.8746122805 -0.2943736057 0.1188773356 H 0.3325750000 0 C3_1 C 1.0072333518 -0.4656637130 0.2068454433 C3 -0.3694294000 2 C7_1 C 0.7820087337 -0.3883376325 0.3306039119 C3 -0.1393062000 2 N1_1 N 1.0998009665 -0.4612309212 0.1176955042 N 0.6580224000 2 C4_1 C 1.0674506300 -0.5621347579 0.2617610815 C3 -0.0094750000 2 C6_1 C 0.8444911676 -0.4829162176 0.3843201982 C3 -0.1201610000 2 H7_1 H 0.6681704632 -0.3269752518 0.3566476085 H 0.1201610000 0 O0_1 O 1.2299150786 -0.5334086680 0.0981836465 O1 -0.3770620000 2 O1_1 O 1.0478645592 -0.3824815934 0.0609120915 O1 -0.3770620000 2 C5_1 C 0.9877619620 -0.5709294100 0.3503828349 C3 -0.1201610000 2 H4_1 H 1.1773505701 -0.6301453334 0.2304103571 H 0.1201610000 0 H6_1 H 0.7796986280 -0.4899190244 0.4532579148 H 0.1201610000 0 H5_1 H 1.0338186915 -0.6460774106 0.3928428376 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1284 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.2161676478 _cell_length_b 8.1370993112 _cell_length_c 22.1615119959 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8658532317 0.8317911817 0.6611321956 S2 -0.0456008000 3 C8_0 C -0.8754947181 0.6274455737 0.6407780252 C3 0.4517458000 2 C11_0 C -0.8676320566 0.7869160402 0.7379245283 C3 0.0995224000 2 N0_0 N -0.8745129207 0.5637640102 0.5835137759 N -0.5066723000 2 C9_0 C -0.8819891503 0.5280505420 0.6924844638 C3 -0.4854364000 2 C1_0 C -0.8632214007 0.9191584570 0.7844019274 C4 -0.1639421000 3 C10_0 C -0.8765083647 0.6213149725 0.7469266552 C3 -0.1193350000 2 C2_0 C -0.8761714221 0.6368538495 0.5279074638 C3 0.4659746000 2 H0_0 H -0.8730445848 0.4366717754 0.5798019739 H 0.3325750000 0 C0_0 C -0.8950916249 0.3563941195 0.6897038245 C2 0.5043514000 1 H1_0 H -0.9325911600 0.9938147717 0.7846622288 H 0.0677642000 0 H2_0 H -0.8000541189 1.0040595586 0.7763258391 H 0.0677642000 0 H3_0 H -0.8542394150 0.8628796917 0.8290790384 H 0.0677642000 0 H8_0 H -0.8821436899 0.5666687026 0.7915326627 H 0.1201610000 0 C3_0 C -0.8745765832 0.5375814266 0.4743632573 C3 -0.3694294000 2 C7_0 C -0.8814394530 0.8088918782 0.5193607068 C3 -0.1393062000 2 N2_0 N -0.9074357291 0.2140902051 0.6864390988 N -0.4826460000 1 N1_0 N -0.8741353615 0.3616172583 0.4758258079 N 0.6580224000 2 C4_0 C -0.8757673129 0.6107489247 0.4169015615 C3 -0.0094750000 2 C6_0 C -0.8834463810 0.8780106531 0.4623219205 C3 -0.1201610000 2 H7_0 H -0.8854679770 0.8906852379 0.5580703013 H 0.1201610000 0 O0_0 O -0.8708353399 0.2876398581 0.5261371528 O1 -0.3770620000 2 O1_0 O -0.8779293678 0.2836740209 0.4273051934 O1 -0.3770620000 2 C5_0 C -0.8798097582 0.7789605689 0.4104167874 C3 -0.1201610000 2 H4_0 H -0.8739339090 0.5290626938 0.3781817393 H 0.1201610000 0 H6_0 H -0.8877811948 1.0113374268 0.4581654867 H 0.1201610000 0 H5_0 H -0.8820167798 0.8335599083 0.3656752049 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1285 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0397576095 _cell_length_b 8.2227996354 _cell_length_c 20.2158863001 _cell_angle_alpha 86.1395724649 _cell_angle_beta 88.3468143478 _cell_angle_gamma 65.5512919198 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0646069930 0.7976384240 0.5650149290 S2 -0.0456008000 3 C8_0 C 0.2731122251 0.7953225803 0.5402620967 C3 0.4517458000 2 C11_0 C 0.0627515299 0.9006281153 0.6377790702 C3 0.0995224000 2 N0_0 N 0.3707304819 0.7255249556 0.4845130994 N -0.5066723000 2 C9_0 C 0.3364549500 0.8753945846 0.5868452721 C3 -0.4854364000 2 C1_0 C -0.0881141314 0.9383833843 0.6871284809 C4 -0.1639421000 3 C10_0 C 0.2151118699 0.9340592772 0.6415961712 C3 -0.1193350000 2 C2_0 C 0.3302759806 0.6590448740 0.4301858004 C3 0.4659746000 2 H0_0 H 0.4965340229 0.7318549345 0.4793968847 H 0.3325750000 0 C0_0 C 0.5041756112 0.8905646039 0.5807891272 C2 0.5043514000 1 H1_0 H -0.0907580885 0.8141604116 0.7099661032 H 0.0677642000 0 H2_0 H -0.2224738240 1.0159486834 0.6644091412 H 0.0677642000 0 H3_0 H -0.0682369782 1.0137042164 0.7266557969 H 0.0677642000 0 H8_0 H 0.2427390143 0.9982270578 0.6825576826 H 0.1201610000 0 C3_0 C 0.4560381445 0.6106296965 0.3754114361 C3 -0.3694294000 2 C7_0 C 0.1669256643 0.6359882494 0.4234498660 C3 -0.1393062000 2 N2_0 N 0.6448911123 0.9012027300 0.5761965641 N -0.4826460000 1 N1_0 N 0.6214649841 0.6365831453 0.3736289040 N 0.6580224000 2 C4_0 C 0.4205073807 0.5359803956 0.3198303269 C3 -0.0094750000 2 C6_0 C 0.1329953167 0.5654239543 0.3677884431 C3 -0.1201610000 2 H7_0 H 0.0640184458 0.6742568808 0.4623424801 H 0.1201610000 0 O0_0 O 0.6767422452 0.6768756261 0.4256096592 O1 -0.3770620000 2 O1_0 O 0.7092458606 0.6187940176 0.3203865645 O1 -0.3770620000 2 C5_0 C 0.2609593131 0.5124589113 0.3158936087 C3 -0.1201610000 2 H4_0 H 0.5236937029 0.4933890167 0.2810801080 H 0.1201610000 0 H6_0 H 0.0041982704 0.5519973121 0.3648097233 H 0.1201610000 0 H5_0 H 0.2361011988 0.4519720159 0.2730784214 H 0.1201610000 0 H2_1 H 0.0832622418 0.5554009406 0.7843151731 H 0.0677642000 0 C1_1 C 0.0453102806 0.5389347165 0.8360856910 C4 -0.1639421000 3 C11_1 C 0.1111469159 0.3447032966 0.8560615480 C3 0.0995224000 2 H1_1 H -0.1039815982 0.6074928298 0.8413640906 H 0.0677642000 0 H3_1 H 0.1066640100 0.6051766171 0.8664638273 H 0.0677642000 0 S0_1 S 0.1416158310 0.2713595012 0.9393458272 S2 -0.0456008000 3 C10_1 C 0.1552494684 0.2037163496 0.8167001072 C3 -0.1193350000 2 C8_1 C 0.2117293590 0.0499415347 0.9221501686 C3 0.4517458000 2 C9_1 C 0.2141185118 0.0347139332 0.8533143788 C3 -0.4854364000 2 H8_1 H 0.1511921830 0.2197910348 0.7628268156 H 0.1201610000 0 N0_1 N 0.2558301109 -0.0940801206 0.9670625640 N -0.5066723000 2 C0_1 C 0.2833460811 -0.1323215642 0.8248392300 C2 0.5043514000 1 C2_1 C 0.2927022193 -0.1134204558 1.0335605850 C3 0.4659746000 2 H0_1 H 0.2670965872 -0.2135734630 0.9493252659 H 0.3325750000 0 N2_1 N 0.3460530663 -0.2722482184 0.8018295578 N -0.4826460000 1 C3_1 C 0.3230453863 -0.2789534981 1.0703141921 C3 -0.3694294000 2 C7_1 C 0.3056230074 0.0230987369 1.0691033773 C3 -0.1393062000 2 N1_1 N 0.3124602087 -0.4278399859 1.0404542777 N 0.6580224000 2 C4_1 C 0.3678636134 -0.3034072929 1.1379911801 C3 -0.0094750000 2 C6_1 C 0.3488967065 -0.0038408661 1.1359265822 C3 -0.1201610000 2 H7_1 H 0.2885454680 0.1500560929 1.0437687632 H 0.1201610000 0 O0_1 O 0.2874127651 -0.4184705859 0.9782827603 O1 -0.3770620000 2 O1_1 O 0.3278740435 -0.5640126611 1.0756306427 O1 -0.3770620000 2 C5_1 C 0.3813804069 -0.1676429339 1.1709267443 C3 -0.1201610000 2 H4_1 H 0.3962978008 -0.4336802177 1.1627740314 H 0.1201610000 0 H6_1 H 0.3610671630 0.1042089648 1.1609035308 H 0.1201610000 0 H5_1 H 0.4205329768 -0.1895646650 1.2229647454 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1286 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.3489451216 _cell_length_b 7.0584691281 _cell_length_c 16.5871863459 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.0250965954 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1323356637 0.3786554007 0.3026003332 S2 -0.0456008000 3 C8_0 C -0.1789537482 0.4185941106 0.3718748952 C3 0.4517458000 2 C11_0 C -0.0610792691 0.3573990720 0.3820351598 C3 0.0995224000 2 N0_0 N -0.2448584816 0.4398534378 0.3537415174 N -0.5066723000 2 C9_0 C -0.1394703919 0.4204251512 0.4540019308 C3 -0.4854364000 2 C1_0 C 0.0020580772 0.3182734483 0.3623299545 C4 -0.1639421000 3 C10_0 C -0.0730633239 0.3815024363 0.4584459778 C3 -0.1193350000 2 C2_0 C -0.2921114550 0.4231787963 0.2802944516 C3 0.4659746000 2 H0_0 H -0.2647220202 0.4550423154 0.4040769249 H 0.3325750000 0 C0_0 C -0.1639245824 0.4605565715 0.5231860414 C2 0.5043514000 1 H1_0 H 0.0193974733 0.4408722966 0.3331502917 H 0.0677642000 0 H2_0 H -0.0011031126 0.1962808183 0.3203555213 H 0.0677642000 0 H3_0 H 0.0390943376 0.2846778147 0.4199753336 H 0.0677642000 0 H8_0 H -0.0361202715 0.3690725019 0.5171970041 H 0.1201610000 0 C3_0 C -0.3587931284 0.4033606908 0.2811981222 C3 -0.3694294000 2 C7_0 C -0.2786076717 0.4234480956 0.2014191343 C3 -0.1393062000 2 N2_0 N -0.1846902962 0.4980657945 0.5800302327 N -0.4826460000 1 N1_0 N -0.3792892922 0.4084562873 0.3568843123 N 0.6580224000 2 C4_0 C -0.4074397587 0.3789505348 0.2065711083 C3 -0.0094750000 2 C6_0 C -0.3275034996 0.4047463466 0.1283881450 C3 -0.1201610000 2 H7_0 H -0.2295296702 0.4456287935 0.1956884301 H 0.1201610000 0 O0_0 O -0.3397651537 0.4631106024 0.4236062799 O1 -0.3770620000 2 O1_0 O -0.4359132756 0.3609329593 0.3556883153 O1 -0.3770620000 2 C5_0 C -0.3923900739 0.3811466625 0.1304231344 C3 -0.1201610000 2 H4_0 H -0.4572075142 0.3618365636 0.2102821699 H 0.1201610000 0 H6_0 H -0.3148601413 0.4118528429 0.0688983025 H 0.1201610000 0 H5_0 H -0.4307115201 0.3677921671 0.0728271523 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1287 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.6391099817 _cell_length_b 12.3936621693 _cell_length_c 14.3899295203 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.1726703726 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4265916368 0.1369497692 0.3789372190 S2 -0.0456008000 3 C8_0 C -0.3411313803 0.0832749957 0.4577108905 C3 0.4517458000 2 C11_0 C -0.3940660280 0.2691421364 0.4064311072 C3 0.0995224000 2 N0_0 N -0.3209787899 -0.0233569064 0.4740658515 N -0.5066723000 2 C9_0 C -0.2894495017 0.1668057933 0.5037577248 C3 -0.4854364000 2 C1_0 C -0.4482435086 0.3622063494 0.3632496949 C4 -0.1639421000 3 C10_0 C -0.3199270178 0.2714493380 0.4731214055 C3 -0.1193350000 2 C2_0 C -0.3676000786 -0.1163322775 0.4461556708 C3 0.4659746000 2 H0_0 H -0.2590971995 -0.0405447860 0.5156701642 H 0.3325750000 0 C0_0 C -0.2181394751 0.1490028699 0.5753013494 C2 0.5043514000 1 H1_0 H -0.4062910544 0.4012296245 0.3088064707 H 0.0677642000 0 H2_0 H -0.4616519299 0.4229625464 0.4167373099 H 0.0677642000 0 H3_0 H -0.5196761262 0.3379198524 0.3328052646 H 0.0677642000 0 H8_0 H -0.2909335195 0.3460223137 0.5030633390 H 0.1201610000 0 C3_0 C -0.3257592842 -0.2192074373 0.4708337920 C3 -0.3694294000 2 C7_0 C -0.4574342955 -0.1174365470 0.3938804288 C3 -0.1393062000 2 N2_0 N -0.1592273203 0.1362508171 0.6357957535 N -0.4826460000 1 N1_0 N -0.2340977259 -0.2298689634 0.5223471294 N 0.6580224000 2 C4_0 C -0.3738258097 -0.3157171603 0.4455982475 C3 -0.0094750000 2 C6_0 C -0.5030394935 -0.2137072387 0.3695633394 C3 -0.1201610000 2 H7_0 H -0.4934226616 -0.0420482057 0.3740969554 H 0.1201610000 0 O0_0 O -0.1908938068 -0.1453471811 0.5529937998 O1 -0.3770620000 2 O1_0 O -0.1982770310 -0.3209151868 0.5363519218 O1 -0.3770620000 2 C5_0 C -0.4620075116 -0.3136858212 0.3953246923 C3 -0.1201610000 2 H4_0 H -0.3402893731 -0.3911394366 0.4688040117 H 0.1201610000 0 H6_0 H -0.5731866384 -0.2109482950 0.3307970395 H 0.1201610000 0 H5_0 H -0.5003944326 -0.3882537410 0.3775064923 H 0.1201610000 0 O1_1 O -0.6680623030 0.2177624691 0.2978692545 O1 -0.3770620000 2 N1_1 N -0.7080964576 0.1319482342 0.2669598376 N 0.6580224000 2 O0_1 O -0.6679593511 0.0424761276 0.2789346926 O1 -0.3770620000 2 C3_1 C -0.8013771675 0.1386783023 0.2176156778 C3 -0.3694294000 2 C2_1 C -0.8513901226 0.2392743178 0.2011320851 C3 0.4659746000 2 C4_1 C -0.8431944714 0.0409465232 0.1863156226 C3 -0.0094750000 2 N0_1 N -0.8093360685 0.3348590975 0.2295536649 N -0.5066723000 2 C7_1 C -0.9446418508 0.2342260696 0.1554297131 C3 -0.1393062000 2 C5_1 C -0.9333922238 0.0395591424 0.1393261433 C3 -0.1201610000 2 H4_1 H -0.8029885643 -0.0329537946 0.2020166330 H 0.1201610000 0 C8_1 C -0.8367175771 0.4400013736 0.2139067080 C3 0.4517458000 2 H0_1 H -0.7447357807 0.3219367676 0.2680382837 H 0.3325750000 0 C6_1 C -0.9842058976 0.1370145523 0.1251669327 C3 -0.1201610000 2 H7_1 H -0.9890349021 0.3067789106 0.1469658240 H 0.1201610000 0 H5_1 H -0.9658603331 -0.0362469377 0.1154503245 H 0.1201610000 0 S0_1 S -0.9241118454 0.4865912328 0.1332896556 S2 -0.0456008000 3 C9_1 C -0.7898939878 0.5277208864 0.2585664525 C3 -0.4854364000 2 H6_1 H -1.0570006063 0.1368408255 0.0911476987 H 0.1201610000 0 C11_1 C -0.8981578539 0.6211267235 0.1579058858 C3 0.0995224000 2 C0_1 C -0.7153525098 0.5164454679 0.3282173983 C2 0.5043514000 1 C10_1 C -0.8256377664 0.6296925008 0.2256383594 C3 -0.1193350000 2 C1_1 C -0.9535456462 0.7093806903 0.1090720446 C4 -0.1639421000 3 N2_1 N -0.6534720122 0.5091919985 0.3866488849 N -0.4826460000 1 H8_1 H -0.7994410982 0.7066859928 0.2530906990 H 0.1201610000 0 H1_1 H -1.0332760496 0.7009372658 0.1143758440 H 0.0677642000 0 H2_1 H -0.9387937665 0.7117309369 0.0345122656 H 0.0677642000 0 H3_1 H -0.9308361499 0.7866660293 0.1401365037 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1288 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.1842349974 _cell_length_b 8.3318761576 _cell_length_c 28.5829840941 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.6623682700 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2041184469 0.0842344982 0.8963283344 S2 -0.0456008000 3 C8_0 C -0.1195974988 -0.0916462789 0.9116291118 C3 0.4517458000 2 C11_0 C -0.3452591713 -0.0165633259 0.8710280858 C3 0.0995224000 2 N0_0 N 0.0052046148 -0.1071445416 0.9356775754 N -0.5066723000 2 C9_0 C -0.1991994507 -0.2246016084 0.8966909939 C3 -0.4854364000 2 C1_0 C -0.4657674594 0.0753998169 0.8513045909 C4 -0.1639421000 3 C10_0 C -0.3267008339 -0.1791799374 0.8735600865 C3 -0.1193350000 2 C2_0 C 0.0975061321 0.0040385213 0.9535433098 C3 0.4659746000 2 H0_0 H 0.0382226583 -0.2230019682 0.9437318110 H 0.3325750000 0 C0_0 C -0.1562646914 -0.3836373292 0.9058170432 C2 0.5043514000 1 H1_0 H -0.5175519147 0.1255247387 0.8794436815 H 0.0677642000 0 H2_0 H -0.5348594438 -0.0041243136 0.8296687696 H 0.0677642000 0 H3_0 H -0.4424641134 0.1760590891 0.8289932464 H 0.0677642000 0 H8_0 H -0.4013018364 -0.2654350667 0.8590000023 H 0.1201610000 0 C3_0 C 0.2230748683 -0.0476109497 0.9777165218 C3 -0.3694294000 2 C7_0 C 0.0762735369 0.1712311972 0.9494890953 C3 -0.1393062000 2 N2_0 N -0.1175915279 -0.5143850768 0.9140310919 N -0.4826460000 1 N1_0 N 0.2574135474 -0.2138145189 0.9847914535 N 0.6580224000 2 C4_0 C 0.3192400026 0.0651608255 0.9959365297 C3 -0.0094750000 2 C6_0 C 0.1718226749 0.2800179150 0.9680584794 C3 -0.1201610000 2 H7_0 H -0.0159823216 0.2198561449 0.9315197661 H 0.1201610000 0 O0_0 O 0.1715583800 -0.3199439513 0.9714521676 O1 -0.3770620000 2 O1_0 O 0.3709331376 -0.2506938076 1.0036788574 O1 -0.3770620000 2 C5_0 C 0.2947838666 0.2276725265 0.9912437032 C3 -0.1201610000 2 H4_0 H 0.4117726064 0.0200162121 1.0145915474 H 0.1201610000 0 H6_0 H 0.1505956730 0.4079098187 0.9646808796 H 0.1201610000 0 H5_0 H 0.3697409637 0.3139656037 1.0056185040 H 0.1201610000 0 H6_1 H -0.1536181937 0.1551070337 0.7856253820 H 0.1201610000 0 C6_1 C -0.1738753463 0.2834391564 0.7832480935 C3 -0.1201610000 2 C5_1 C -0.3019564472 0.3380488380 0.7661095503 C3 -0.1201610000 2 C7_1 C -0.0724568648 0.3903925047 0.7972964636 C3 -0.1393062000 2 C4_1 C -0.3256228785 0.5010372618 0.7626496511 C3 -0.0094750000 2 H5_1 H -0.3817084899 0.2536721341 0.7550778215 H 0.1201610000 0 C2_1 C -0.0926037555 0.5578088343 0.7940706452 C3 0.4659746000 2 H7_1 H 0.0240361618 0.3409426323 0.8106901082 H 0.1201610000 0 C3_1 C -0.2228777966 0.6118790993 0.7752334019 C3 -0.3694294000 2 H4_1 H -0.4234886335 0.5472663379 0.7497156421 H 0.1201610000 0 N0_1 N 0.0047091525 0.6671553204 0.8086546682 N -0.5066723000 2 N1_1 N -0.2552166475 0.7780714561 0.7677962881 N 0.6580224000 2 C8_1 C 0.1279616706 0.6509469551 0.8339413601 C3 0.4517458000 2 H0_1 H -0.0279475842 0.7833908742 0.8010687484 H 0.3325750000 0 O0_1 O -0.1645347833 0.8824792400 0.7765601587 O1 -0.3770620000 2 O1_1 O -0.3711623586 0.8179420176 0.7526524086 O1 -0.3770620000 2 S0_1 S 0.2101008721 0.4751654575 0.8511747938 S2 -0.0456008000 3 C9_1 C 0.2055851155 0.7839006606 0.8505367125 C3 -0.4854364000 2 C11_1 C 0.3458308814 0.5757892247 0.8808780879 C3 0.0995224000 2 C0_1 C 0.1633368021 0.9428411937 0.8409357013 C2 0.5043514000 1 C10_1 C 0.3282266158 0.7383781875 0.8774294044 C3 -0.1193350000 2 C1_1 C 0.4609805985 0.4842080647 0.9053877782 C4 -0.1639421000 3 N2_1 N 0.1254741628 1.0735975908 0.8321064668 N -0.4826460000 1 H8_1 H 0.3995872689 0.8245471759 0.8942824791 H 0.1201610000 0 H1_1 H 0.5251155464 0.4374541390 0.8804074853 H 0.0677642000 0 H2_1 H 0.5213230300 0.5625377357 0.9305156334 H 0.0677642000 0 H3_1 H 0.4298591001 0.3817301714 0.9254036788 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1289 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.5115153906 _cell_length_b 4.2424160439 _cell_length_c 18.2234308044 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6331310529 0.0824037521 0.2932313368 S2 -0.0456008000 3 C8_0 C -0.5342798873 -0.0587460690 0.3212667516 C3 0.4517458000 2 C11_0 C -0.5902032471 0.2678237749 0.2166161423 C3 0.0995224000 2 N0_0 N -0.5173762793 -0.2450151087 0.3811921856 N -0.5066723000 2 C9_0 C -0.4695955800 0.0421558988 0.2726412398 C3 -0.4854364000 2 C1_0 C -0.6488746474 0.4323911595 0.1643436248 C4 -0.1639421000 3 C10_0 C -0.5027159130 0.2267105479 0.2135070139 C3 -0.1193350000 2 C2_0 C -0.5699653507 -0.3691442357 0.4341376655 C3 0.4659746000 2 H0_0 H -0.4540853778 -0.3185477668 0.3881338294 H 0.3325750000 0 C0_0 C -0.3822977596 -0.0408140993 0.2813078382 C2 0.5043514000 1 H1_0 H -0.6739822216 0.2678457514 0.1227906803 H 0.0677642000 0 H2_0 H -0.6143405442 0.6206622449 0.1352833159 H 0.0677642000 0 H3_0 H -0.7037464640 0.5371807629 0.1934248611 H 0.0677642000 0 H8_0 H -0.4622164514 0.3254023870 0.1704627316 H 0.1201610000 0 C3_0 C -0.5348509152 -0.5738304888 0.4893306012 C3 -0.3694294000 2 C7_0 C -0.6594693079 -0.3084968847 0.4379755347 C3 -0.1393062000 2 N2_0 N -0.3101344481 -0.1154714219 0.2889116673 N -0.4826460000 1 N1_0 N -0.4473882361 -0.6828295442 0.4876171724 N 0.6580224000 2 C4_0 C -0.5869411309 -0.6889645056 0.5465808276 C3 -0.0094750000 2 C6_0 C -0.7098180666 -0.4280886827 0.4940442529 C3 -0.1201610000 2 H7_0 H -0.6908309884 -0.1666028808 0.3961251812 H 0.1201610000 0 O0_0 O -0.3952231037 -0.5679123607 0.4413183794 O1 -0.3770620000 2 O1_0 O -0.4244446875 -0.8935754334 0.5314961183 O1 -0.3770620000 2 C5_0 C -0.6734515424 -0.6139811934 0.5499464721 C3 -0.1201610000 2 H4_0 H -0.5568239814 -0.8424789466 0.5869752368 H 0.1201610000 0 H6_0 H -0.7787444204 -0.3781627049 0.4940283310 H 0.1201610000 0 H5_0 H -0.7132497264 -0.7051067020 0.5943592228 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1290 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.0026848811 _cell_length_b 7.3980963081 _cell_length_c 17.7061097029 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.9712504797 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3124178780 0.5453084735 -0.4785987574 S2 -0.0456008000 3 C8_0 C -0.3911908726 0.6107348300 -0.5316063685 C3 0.4517458000 2 C11_0 C -0.3422393175 0.6448230971 -0.3965980256 C3 0.0995224000 2 N0_0 N -0.4094544605 0.5663676929 -0.6054798576 N -0.5066723000 2 C9_0 C -0.4391432203 0.7056448936 -0.4859455490 C3 -0.4854364000 2 C1_0 C -0.2959436540 0.6354410896 -0.3243653377 C4 -0.1639421000 3 C10_0 C -0.4101827986 0.7242803724 -0.4098081454 C3 -0.1193350000 2 C2_0 C -0.3667228928 0.5054080777 -0.6621060242 C3 0.4659746000 2 H0_0 H -0.4645750279 0.5823420535 -0.6242712356 H 0.3325750000 0 C0_0 C -0.5098454095 0.7687968949 -0.5115576932 C2 0.5043514000 1 H1_0 H -0.2425420157 0.7063840857 -0.3276629449 H 0.0677642000 0 H2_0 H -0.2844982149 0.4948230754 -0.3073489893 H 0.0677642000 0 H3_0 H -0.3264530831 0.6987722925 -0.2793460191 H 0.0677642000 0 H8_0 H -0.4398257563 0.7963809685 -0.3672565819 H 0.1201610000 0 C3_0 C -0.4005259870 0.4573234042 -0.7345107293 C3 -0.3694294000 2 C7_0 C -0.2885707052 0.4884467517 -0.6534124540 C3 -0.1393062000 2 N2_0 N -0.5695786051 0.8176877754 -0.5313840035 N -0.4826460000 1 N1_0 N -0.4789464607 0.4756213962 -0.7520543642 N 0.6580224000 2 C4_0 C -0.3575097561 0.3909638247 -0.7924916635 C3 -0.0094750000 2 C6_0 C -0.2468303206 0.4257669731 -0.7114125898 C3 -0.1201610000 2 H7_0 H -0.2597915585 0.5268784197 -0.6004161177 H 0.1201610000 0 O0_0 O -0.5206266107 0.5345044413 -0.7020060431 O1 -0.3770620000 2 O1_0 O -0.5046103785 0.4344305221 -0.8164811512 O1 -0.3770620000 2 C5_0 C -0.2812388961 0.3746263384 -0.7812401186 C3 -0.1201610000 2 H4_0 H -0.3858533348 0.3553319437 -0.8462843606 H 0.1201610000 0 H6_0 H -0.1866365964 0.4166097355 -0.7018873420 H 0.1201610000 0 H5_0 H -0.2478810042 0.3251781793 -0.8264840926 H 0.1201610000 0 H4_1 H -0.1601818806 0.4650969652 -0.4299318873 H 0.1201610000 0 C4_1 C -0.1081037140 0.4134425345 -0.4045768174 C3 -0.0094750000 2 C3_1 C -0.0581092580 0.3344702348 -0.4533247356 C3 -0.3694294000 2 C5_1 C -0.0909501248 0.4251238979 -0.3278734823 C3 -0.1201610000 2 N1_1 N -0.0807272301 0.3309187368 -0.5323088916 N 0.6580224000 2 C2_1 C 0.0121174858 0.2645446598 -0.4243487284 C3 0.4659746000 2 C6_1 C -0.0220595808 0.3593830338 -0.2986860339 C3 -0.1201610000 2 H5_1 H -0.1299987351 0.4869350721 -0.2906790051 H 0.1201610000 0 O0_1 O -0.0393676596 0.2545810380 -0.5786694650 O1 -0.3770620000 2 O1_1 O -0.1404902026 0.4036270999 -0.5540140109 O1 -0.3770620000 2 N0_1 N 0.0600271670 0.1884156684 -0.4728281704 N -0.5066723000 2 C7_1 C 0.0280712620 0.2820738488 -0.3457192188 C3 -0.1393062000 2 H6_1 H -0.0065654017 0.3695249302 -0.2384978276 H 0.1201610000 0 C8_1 C 0.1309403892 0.1228769790 -0.4623629524 C3 0.4517458000 2 H0_1 H 0.0373669113 0.1899231325 -0.5280368281 H 0.3325750000 0 H7_1 H 0.0811087552 0.2360131850 -0.3206669470 H 0.1201610000 0 S0_1 S 0.1822406087 0.0953475113 -0.3780923584 S2 -0.0456008000 3 C9_1 C 0.1726403380 0.0642507064 -0.5227295587 C3 -0.4854364000 2 C11_1 C 0.2591742061 0.0110846649 -0.4222221080 C3 0.0995224000 2 C0_1 C 0.1442004770 0.0752245964 -0.5982553772 C2 0.5043514000 1 C10_1 C 0.2451031815 0.0008673726 -0.4987452496 C3 -0.1193350000 2 C1_1 C 0.3294093250 -0.0285759329 -0.3771760376 C4 -0.1639421000 3 N2_1 N 0.1190917464 0.0887390562 -0.6604312132 N -0.4826460000 1 H8_1 H 0.2864570632 -0.0460802393 -0.5369457830 H 0.1201610000 0 H1_1 H 0.3686309152 -0.0950211483 -0.4135045708 H 0.0677642000 0 H2_1 H 0.3563918311 0.0950287853 -0.3550862167 H 0.0677642000 0 H3_1 H 0.3205550833 -0.1161537479 -0.3284596461 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1291 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3567946908 _cell_length_b 11.3735461303 _cell_length_c 13.3522337443 _cell_angle_alpha 80.5654407643 _cell_angle_beta 85.5904257346 _cell_angle_gamma 77.9242381515 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7468782835 0.6359434583 0.5894909212 S2 -0.0456008000 3 C8_0 C 0.5909360257 0.5560017320 0.6112411659 C3 0.4517458000 2 C11_0 C 0.6125926633 0.7754000715 0.5712903233 C3 0.0995224000 2 N0_0 N 0.6049323234 0.4326324850 0.6322876567 N -0.5066723000 2 C9_0 C 0.4381707957 0.6367236995 0.6035014843 C3 -0.4854364000 2 C1_0 C 0.6797423338 0.8889036731 0.5470319898 C4 -0.1639421000 3 C10_0 C 0.4529463485 0.7609700883 0.5815571624 C3 -0.1193350000 2 C2_0 C 0.7373148879 0.3389427610 0.6463495312 C3 0.4659746000 2 H0_0 H 0.4965147684 0.4003030531 0.6403741467 H 0.3325750000 0 C0_0 C 0.2904868300 0.5936681127 0.6138681933 C2 0.5043514000 1 H1_0 H 0.8119016639 0.8711197186 0.5583760174 H 0.0677642000 0 H2_0 H 0.6186947420 0.9557233005 0.5959129854 H 0.0677642000 0 H3_0 H 0.6606012125 0.9305257800 0.4673727058 H 0.0677642000 0 H8_0 H 0.3471528863 0.8355527053 0.5760131115 H 0.1201610000 0 C3_0 C 0.7127340969 0.2159008288 0.6711309424 C3 -0.3694294000 2 C7_0 C 0.9010597694 0.3557001713 0.6378557816 C3 -0.1393062000 2 N2_0 N 0.1723187365 0.5521634082 0.6211559670 N -0.4826460000 1 N1_0 N 0.5540973600 0.1865769016 0.6834335175 N 0.6580224000 2 C4_0 C 0.8477406205 0.1180458617 0.6840680460 C3 -0.0094750000 2 C6_0 C 1.0313709587 0.2580319418 0.6512772578 C3 -0.1201610000 2 H7_0 H 0.9287339497 0.4463151259 0.6200201159 H 0.1201610000 0 O0_0 O 0.5397384863 0.0783111648 0.7112960715 O1 -0.3770620000 2 O1_0 O 0.4283715459 0.2702051693 0.6647767526 O1 -0.3770620000 2 C5_0 C 1.0057810328 0.1379421008 0.6739855327 C3 -0.1201610000 2 H4_0 H 0.8239784332 0.0264556140 0.7018062294 H 0.1201610000 0 H6_0 H 1.1555245753 0.2751879653 0.6449133315 H 0.1201610000 0 H5_0 H 1.1082997660 0.0608774860 0.6847245413 H 0.1201610000 0 C9_1 C 0.8727910106 0.7229139192 0.8185619513 C3 -0.4854364000 2 C0_1 C 1.0043015155 0.7763102831 0.7745828506 C2 0.5043514000 1 C8_1 C 0.8821324877 0.5983935486 0.8536328741 C3 0.4517458000 2 C10_1 C 0.7099623516 0.7924999856 0.8253424716 C3 -0.1193350000 2 N2_1 N 1.1070846728 0.8260768040 0.7350122755 N -0.4826460000 1 S0_1 S 0.6883925678 0.5715068938 0.8905944607 S2 -0.0456008000 3 N0_1 N 1.0257825725 0.5135391749 0.8583938831 N -0.5066723000 2 C11_1 C 0.5962965263 0.7241451598 0.8628690361 C3 0.0995224000 2 H8_1 H 0.6781689328 0.8903423758 0.8011648986 H 0.1201610000 0 C2_1 C 1.0568014646 0.3891485431 0.8810974006 C3 0.4659746000 2 H0_1 H 1.1330169128 0.5454937196 0.8392606179 H 0.3325750000 0 C1_1 C 0.4167783410 0.7653212479 0.8804036144 C4 -0.1639421000 3 C3_1 C 1.2223830985 0.3209776072 0.8837690697 C3 -0.3694294000 2 C7_1 C 0.9313297868 0.3209315337 0.9020117229 C3 -0.1393062000 2 H1_1 H 0.3813040816 0.8616870952 0.8480903871 H 0.0677642000 0 H2_1 H 0.3466138591 0.7146399632 0.8434105661 H 0.0677642000 0 H3_1 H 0.3819805529 0.7540162661 0.9620116486 H 0.0677642000 0 N1_1 N 1.3619401405 0.3775649794 0.8653192644 N 0.6580224000 2 C4_1 C 1.2551752692 0.1931991257 0.9051559276 C3 -0.0094750000 2 C6_1 C 0.9668141551 0.1953333495 0.9230399259 C3 -0.1201610000 2 H7_1 H 0.8034266372 0.3663958653 0.8978844785 H 0.1201610000 0 O0_1 O 1.3402428306 0.4921643309 0.8419698089 O1 -0.3770620000 2 O1_1 O 1.5026745717 0.3134819773 0.8731837908 O1 -0.3770620000 2 C5_1 C 1.1293283409 0.1300507197 0.9248095179 C3 -0.1201610000 2 H4_1 H 1.3826992590 0.1464704943 0.9043927275 H 0.1201610000 0 H6_1 H 0.8653302467 0.1472496248 0.9358192855 H 0.1201610000 0 H5_1 H 1.1560217043 0.0310447826 0.9390407626 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1292 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.4566922005 _cell_length_b 8.7716357499 _cell_length_c 23.1286843184 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.7254779648 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1864452069 0.5742004349 0.0472739010 S2 -0.0456008000 3 C8_0 C -0.1730725222 0.3854917322 0.0647786722 C3 0.4517458000 2 C11_0 C -0.2505437622 0.6259295998 0.1274608840 C3 0.0995224000 2 N0_0 N -0.1333837345 0.2671780392 0.0222000340 N -0.5066723000 2 C9_0 C -0.2148963799 0.3662294280 0.1312464663 C3 -0.4854364000 2 C1_0 C -0.2882286488 0.7852776925 0.1465826892 C4 -0.1639421000 3 C10_0 C -0.2587218164 0.5037042475 0.1658871046 C3 -0.1193350000 2 C2_0 C -0.0824576269 0.2630331853 -0.0431810490 C3 0.4659746000 2 H0_0 H -0.1417396124 0.1586287090 0.0413810482 H 0.3325750000 0 C0_0 C -0.2158604350 0.2268189534 0.1616004883 C2 0.5043514000 1 H1_0 H -0.3486647722 0.8200366038 0.1288066939 H 0.0677642000 0 H2_0 H -0.2202954898 0.8672411519 0.1282857746 H 0.0677642000 0 H3_0 H -0.3264767277 0.7936096627 0.1989228945 H 0.0677642000 0 H8_0 H -0.2922367919 0.5117821077 0.2177674477 H 0.1201610000 0 C3_0 C -0.0521189545 0.1195878322 -0.0761669274 C3 -0.3694294000 2 C7_0 C -0.0559919773 0.3957366444 -0.0815650661 C3 -0.1393062000 2 N2_0 N -0.2188341588 0.1133011763 0.1889945349 N -0.4826460000 1 N1_0 N -0.0729356179 -0.0239393279 -0.0435409625 N 0.6580224000 2 C4_0 C 0.0018802258 0.1139992207 -0.1432508911 C3 -0.0094750000 2 C6_0 C -0.0022781638 0.3872502354 -0.1475342974 C3 -0.1201610000 2 H7_0 H -0.0749446689 0.5076778976 -0.0593076595 H 0.1201610000 0 O0_0 O -0.1211680430 -0.0259400495 0.0172396821 O1 -0.3770620000 2 O1_0 O -0.0441741376 -0.1443376556 -0.0748974531 O1 -0.3770620000 2 C5_0 C 0.0272444526 0.2462322454 -0.1790310948 C3 -0.1201610000 2 H4_0 H 0.0245345660 0.0024565969 -0.1654951233 H 0.1201610000 0 H6_0 H 0.0184736534 0.4926754774 -0.1751575605 H 0.1201610000 0 H5_0 H 0.0711507525 0.2414732301 -0.2308532369 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1293 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.1456477204 _cell_length_b 8.3342530969 _cell_length_c 28.5568910657 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.5503402604 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2071857380 0.2522521077 0.9019993018 S2 -0.0456008000 3 C8_0 C -0.1260731070 0.0744746112 0.9156652732 C3 0.4517458000 2 C11_0 C -0.3436462553 0.1547783251 0.8745129747 C3 0.0995224000 2 N0_0 N -0.0038811797 0.0541569189 0.9388768060 N -0.5066723000 2 C9_0 C -0.2038992002 -0.0566102156 0.8992605929 C3 -0.4854364000 2 C1_0 C -0.4598013744 0.2482939701 0.8541218370 C4 -0.1639421000 3 C10_0 C -0.3267655368 -0.0081160349 0.8757921177 C3 -0.1193350000 2 C2_0 C 0.0924400261 0.1598104574 0.9548189493 C3 0.4659746000 2 H0_0 H 0.0272985280 -0.0635306226 0.9445378953 H 0.3325750000 0 C0_0 C -0.1608016478 -0.2162341721 0.9061024663 C2 0.5043514000 1 H1_0 H -0.5223729652 0.2900727287 0.8814729306 H 0.0677642000 0 H2_0 H -0.5206013509 0.1723561369 0.8296255698 H 0.0677642000 0 H3_0 H -0.4301627697 0.3542878101 0.8346632069 H 0.0677642000 0 H8_0 H -0.3988663749 -0.0921372543 0.8597624511 H 0.1201610000 0 C3_0 C 0.2178746933 0.0999655659 0.9743200409 C3 -0.3694294000 2 C7_0 C 0.0768600997 0.3280974492 0.9526575904 C3 -0.1393062000 2 N2_0 N -0.1207690358 -0.3468679317 0.9126015592 N -0.4826460000 1 N1_0 N 0.2455025438 -0.0678980436 0.9797413330 N 0.6580224000 2 C4_0 C 0.3207410475 0.2058843546 0.9892463605 C3 -0.0094750000 2 C6_0 C 0.1782545766 0.4301547866 0.9684212872 C3 -0.1201610000 2 H7_0 H -0.0155651513 0.3816833686 0.9384143261 H 0.1201610000 0 O0_0 O 0.1549075039 -0.1689234839 0.9682867099 O1 -0.3770620000 2 O1_0 O 0.3571210977 -0.1126231292 0.9957633481 O1 -0.3770620000 2 C5_0 C 0.3013593256 0.3696653737 0.9865627712 C3 -0.1201610000 2 H4_0 H 0.4144360217 0.1540163578 1.0028907496 H 0.1201610000 0 H6_0 H 0.1617593069 0.5593386993 0.9666675378 H 0.1201610000 0 H5_0 H 0.3799309459 0.4517044798 0.9992074348 H 0.1201610000 0 H6_1 H -0.1635907102 0.3314259799 0.7866256577 H 0.1201610000 0 C6_1 C -0.1821314078 0.4599786477 0.7837646450 C3 -0.1201610000 2 C5_1 C -0.3073235708 0.5160340643 0.7663138327 C3 -0.1201610000 2 C7_1 C -0.0813206806 0.5656099175 0.7973981805 C3 -0.1393062000 2 C4_1 C -0.3289741332 0.6792146033 0.7625020073 C3 -0.0094750000 2 H5_1 H -0.3864270330 0.4326527026 0.7553874468 H 0.1201610000 0 C2_1 C -0.0992062447 0.7332141077 0.7936132788 C3 0.4659746000 2 H7_1 H 0.0127204545 0.5151099388 0.8111297348 H 0.1201610000 0 C3_1 C -0.2268177830 0.7887905503 0.7750438389 C3 -0.3694294000 2 H4_1 H -0.4246451929 0.7265546903 0.7493630693 H 0.1201610000 0 N0_1 N -0.0024063120 0.8416798257 0.8075131161 N -0.5066723000 2 N1_1 N -0.2570316885 0.9552534372 0.7681013158 N 0.6580224000 2 C8_1 C 0.1188641609 0.8247653407 0.8316003768 C3 0.4517458000 2 H0_1 H -0.0334312575 0.9581525359 0.7999848455 H 0.3325750000 0 O0_1 O -0.1664389847 1.0586734506 0.7765445520 O1 -0.3770620000 2 O1_1 O -0.3712686291 0.9966169893 0.7537896716 O1 -0.3770620000 2 S0_1 S 0.2002849230 0.6487070448 0.8471661139 S2 -0.0456008000 3 C9_1 C 0.1953439247 0.9573802127 0.8476301926 C3 -0.4854364000 2 C11_1 C 0.3345301824 0.7488011768 0.8751529371 C3 0.0995224000 2 C0_1 C 0.1528963707 1.1164758708 0.8393553765 C2 0.5043514000 1 C10_1 C 0.3170595720 0.9114215869 0.8725079677 C3 -0.1193350000 2 C1_1 C 0.4486641483 0.6569196095 0.8978339009 C4 -0.1639421000 3 N2_1 N 0.1146529250 1.2472871911 0.8317275314 N -0.4826460000 1 H8_1 H 0.3874680816 0.9971353342 0.8886922359 H 0.1201610000 0 H1_1 H 0.5137532059 0.6110083022 0.8718159416 H 0.0677642000 0 H2_1 H 0.5075024133 0.7350214755 0.9222901979 H 0.0677642000 0 H3_1 H 0.4158853277 0.5537535652 0.9178517591 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1294 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.5442202006 _cell_length_b 8.8341471594 _cell_length_c 41.7293290392 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.6805432292 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7284578186 0.1165580537 -0.5376705038 S2 -0.0456008000 3 C8_0 C -0.6162512216 0.2158813662 -0.5258906563 C3 0.4517458000 2 C11_0 C -0.7570082624 0.2006074735 -0.5763200575 C3 0.0995224000 2 N0_0 N -0.5459033394 0.2018798768 -0.4969353997 N -0.5066723000 2 C9_0 C -0.6034964487 0.3138221504 -0.5511491954 C3 -0.4854364000 2 C1_0 C -0.8503164614 0.1591597421 -0.6010043640 C4 -0.1639421000 3 C10_0 C -0.6841237221 0.3029120919 -0.5795211049 C3 -0.1193350000 2 C2_0 C -0.5448395221 0.1184517502 -0.4692387237 C3 0.4659746000 2 H0_0 H -0.4803362772 0.2651853526 -0.4946730260 H 0.3325750000 0 C0_0 C -0.5180183912 0.4068899726 -0.5489597888 C2 0.5043514000 1 H1_0 H -0.8489842214 0.2156990716 -0.6243210588 H 0.0677642000 0 H2_0 H -0.9192318801 0.1936384767 -0.5931211920 H 0.0677642000 0 H3_0 H -0.8556006588 0.0363733532 -0.6052040033 H 0.0677642000 0 H8_0 H -0.6869930013 0.3690966828 -0.6016741224 H 0.1201610000 0 C3_0 C -0.4606045220 0.1296151322 -0.4415800708 C3 -0.3694294000 2 C7_0 C -0.6238086940 0.0192515937 -0.4658385665 C3 -0.1393062000 2 N2_0 N -0.4464601336 0.4835748930 -0.5472197833 N -0.4826460000 1 N1_0 N -0.3764160743 0.2280061425 -0.4412204386 N 0.6580224000 2 C4_0 C -0.4571199285 0.0426709988 -0.4131339077 C3 -0.0094750000 2 C6_0 C -0.6193986713 -0.0644885365 -0.4375061955 C3 -0.1201610000 2 H7_0 H -0.6904734316 0.0070290732 -0.4856199463 H 0.1201610000 0 O0_0 O -0.3124847387 0.2467041048 -0.4149118210 O1 -0.3770620000 2 O1_0 O -0.3676053964 0.2935804863 -0.4674217056 O1 -0.3770620000 2 C5_0 C -0.5354234704 -0.0540397659 -0.4110032587 C3 -0.1201610000 2 H4_0 H -0.3906078609 0.0511172590 -0.3931710108 H 0.1201610000 0 H6_0 H -0.6825966860 -0.1386715807 -0.4361084097 H 0.1201610000 0 H5_0 H -0.5304717401 -0.1222894114 -0.3889795593 H 0.1201610000 0 H5_1 H -0.8363684472 -0.2449024621 -0.6341734118 H 0.1201610000 0 C5_1 C -0.8446288256 -0.2386837714 -0.6606806276 C3 -0.1201610000 2 C4_1 C -0.8538751170 -0.3690821460 -0.6792845189 C3 -0.0094750000 2 C6_1 C -0.8417198172 -0.0984048700 -0.6762809924 C3 -0.1201610000 2 C3_1 C -0.8613881322 -0.3626228976 -0.7134304191 C3 -0.3694294000 2 H4_1 H -0.8543357856 -0.4802769531 -0.6681509522 H 0.1201610000 0 C7_1 C -0.8487976338 -0.0890607697 -0.7098046829 C3 -0.1393062000 2 H6_1 H -0.8308663558 0.0053594968 -0.6619138002 H 0.1201610000 0 N1_1 N -0.8692985488 -0.5048787249 -0.7304198993 N 0.6580224000 2 C2_1 C -0.8596886943 -0.2197036911 -0.7297848054 C3 0.4659746000 2 H7_1 H -0.8425504016 0.0216675667 -0.7205714880 H 0.1201610000 0 O0_1 O -0.8729104913 -0.6249430259 -0.7149953179 O1 -0.3770620000 2 O1_1 O -0.8721319293 -0.5059202066 -0.7610444052 O1 -0.3770620000 2 N0_1 N -0.8678870245 -0.2135023947 -0.7630692569 N -0.5066723000 2 C8_1 C -0.8805993740 -0.0938277509 -0.7846296731 C3 0.4517458000 2 H0_1 H -0.8690084320 -0.3210183108 -0.7730463178 H 0.3325750000 0 S0_1 S -0.9050223181 0.0928991748 -0.7764843306 S2 -0.0456008000 3 C9_1 C -0.8820772238 -0.1112603180 -0.8181515580 C3 -0.4854364000 2 C11_1 C -0.9199507107 0.1466505932 -0.8173678621 C3 0.0995224000 2 C0_1 C -0.8614595663 -0.2493543489 -0.8321247880 C2 0.5043514000 1 C10_1 C -0.9055985841 0.0258856357 -0.8363418041 C3 -0.1193350000 2 C1_1 C -0.9424319691 0.3065598229 -0.8275984471 C4 -0.1639421000 3 N2_1 N -0.8433420053 -0.3631829382 -0.8440446286 N -0.4826460000 1 H8_1 H -0.9104842884 0.0343844358 -0.8626723180 H 0.1201610000 0 H1_1 H -0.8764262271 0.3802676840 -0.8196167707 H 0.0677642000 0 H2_1 H -1.0039924953 0.3530114786 -0.8173157633 H 0.0677642000 0 H3_1 H -0.9643024484 0.3123255017 -0.8544666057 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1295 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3538515079 _cell_length_b 10.9352055849 _cell_length_c 13.7496874509 _cell_angle_alpha 76.0902016685 _cell_angle_beta 91.3323475236 _cell_angle_gamma 103.3167506281 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2032659468 0.9989179914 0.1373673759 S2 -0.0456008000 3 C8_0 C 0.3366828772 1.1054346359 0.0441074901 C3 0.4517458000 2 C11_0 C 0.1362637709 0.8909235532 0.0631374834 C3 0.0995224000 2 N0_0 N 0.4489832972 1.2139371959 0.0582849432 N -0.5066723000 2 C9_0 C 0.3272677074 1.0578109842 -0.0418643624 C3 -0.4854364000 2 C1_0 C 0.0129642505 0.7668120164 0.1016394799 C4 -0.1639421000 3 C10_0 C 0.2123261857 0.9357724229 -0.0300021946 C3 -0.1193350000 2 C2_0 C 0.4175765082 1.3106351392 0.0970506307 C3 0.4659746000 2 H0_0 H 0.5712943861 1.2269947524 0.0392248875 H 0.3325750000 0 C0_0 C 0.4199420694 1.1224086773 -0.1316737526 C2 0.5043514000 1 H1_0 H 0.0559865854 0.7063431690 0.1680891398 H 0.0677642000 0 H2_0 H -0.0076515951 0.7113836318 0.0441023870 H 0.0677642000 0 H3_0 H -0.1053545580 0.7822310216 0.1230123063 H 0.0677642000 0 H8_0 H 0.1850604461 0.8853078940 -0.0897341014 H 0.1201610000 0 C3_0 C 0.5479143927 1.4090208466 0.1195049263 C3 -0.3694294000 2 C7_0 C 0.2550373407 1.3199053040 0.1139034130 C3 -0.1393062000 2 N2_0 N 0.4945783295 1.1730097893 -0.2073406133 N -0.4826460000 1 N1_0 N 0.7176794529 1.4065270820 0.1105389763 N 0.6580224000 2 C4_0 C 0.5136623992 1.5130693172 0.1520893430 C3 -0.0094750000 2 C6_0 C 0.2236015881 1.4233713888 0.1452414886 C3 -0.1201610000 2 H7_0 H 0.1528210345 1.2450643032 0.0998302150 H 0.1201610000 0 O0_0 O 0.7559820888 1.3268621626 0.0673943878 O1 -0.3770620000 2 O1_0 O 0.8242249131 1.4825267511 0.1460074333 O1 -0.3770620000 2 C5_0 C 0.3534835771 1.5219187398 0.1636053610 C3 -0.1201610000 2 H4_0 H 0.6171464927 1.5864228845 0.1668230032 H 0.1201610000 0 H6_0 H 0.0960610573 1.4289867387 0.1533090239 H 0.1201610000 0 H5_0 H 0.3301471798 1.6050065368 0.1864969529 H 0.1201610000 0 H8_1 H 0.4659349169 0.9912449362 0.3443131059 H 0.1201610000 0 C10_1 C 0.5019289742 1.0845532088 0.3635704037 C3 -0.1193350000 2 C9_1 C 0.6653282451 1.1639518659 0.3467672464 C3 -0.4854364000 2 C11_1 C 0.3968385452 1.1382677159 0.4056074933 C3 0.0995224000 2 C0_1 C 0.7957221285 1.1305020057 0.3039902027 C2 0.5043514000 1 C8_1 C 0.6831268074 1.2793326568 0.3780988687 C3 0.4517458000 2 S0_1 S 0.4975781901 1.2871920358 0.4260462242 S2 -0.0456008000 3 C1_1 C 0.2182273140 1.0852281282 0.4327593658 C4 -0.1639421000 3 N2_1 N 0.9043471301 1.1021740407 0.2688868277 N -0.4826460000 1 N0_1 N 0.8316264993 1.3662448126 0.3765745315 N -0.5066723000 2 H1_1 H 0.1404684679 1.1216482772 0.3721809070 H 0.0677642000 0 H2_1 H 0.1901344468 0.9792076458 0.4468681149 H 0.0677642000 0 H3_1 H 0.1828952636 1.1101213521 0.5006536842 H 0.0677642000 0 C2_1 C 0.8688079223 1.4961512209 0.3725207214 C3 0.4659746000 2 H0_1 H 0.9373641649 1.3327395022 0.3740841694 H 0.3325750000 0 C3_1 C 1.0368192782 1.5645418484 0.3755252124 C3 -0.3694294000 2 C7_1 C 0.7479837243 1.5693974637 0.3648194307 C3 -0.1393062000 2 N1_1 N 1.1713237509 1.5009947002 0.3866521661 N 0.6580224000 2 C4_1 C 1.0778983066 1.6988722447 0.3678671949 C3 -0.0094750000 2 C6_1 C 0.7908742084 1.7013017232 0.3570852990 C3 -0.1201610000 2 H7_1 H 0.6184675915 1.5224074526 0.3630201189 H 0.1201610000 0 O0_1 O 1.1433386863 1.3827179002 0.3843171281 O1 -0.3770620000 2 O1_1 O 1.3121009192 1.5629549988 0.3988794522 O1 -0.3770620000 2 C5_1 C 0.9565252263 1.7676913321 0.3576097285 C3 -0.1201610000 2 H4_1 H 1.2079372598 1.7455240255 0.3680964167 H 0.1201610000 0 H6_1 H 0.6931647329 1.7538592645 0.3480347859 H 0.1201610000 0 H5_1 H 0.9881330973 1.8723303724 0.3481456534 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1296 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3100902159 _cell_length_b 19.4462960176 _cell_length_c 7.4173981651 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.0373890037 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5234907561 0.8407647418 -0.0255866160 S2 -0.0456008000 3 C8_0 C -0.3360809666 0.8147459156 0.0414120802 C3 0.4517458000 2 C11_0 C -0.5860920905 0.7574426685 -0.0676466456 C3 0.0995224000 2 N0_0 N -0.2137894990 0.8575321374 0.0918583373 N -0.5066723000 2 C9_0 C -0.3228099570 0.7430647336 0.0282585524 C3 -0.4854364000 2 C1_0 C -0.7532251331 0.7438803069 -0.1246238840 C4 -0.1639421000 3 C10_0 C -0.4660235622 0.7114998401 -0.0337520495 C3 -0.1193350000 2 C2_0 C -0.2201195325 0.9214258635 0.1696708399 C3 0.4659746000 2 H0_0 H -0.0965807972 0.8404928919 0.0729342314 H 0.3325750000 0 C0_0 C -0.1856823298 0.7062422992 0.0791258095 C2 0.5043514000 1 H1_0 H -0.8029607286 0.7868400364 -0.2006208351 H 0.0677642000 0 H2_0 H -0.8356197977 0.7350508293 -0.0079092515 H 0.0677642000 0 H3_0 H -0.7555181745 0.6978357062 -0.2098846177 H 0.0677642000 0 H8_0 H -0.4783687198 0.6561843749 -0.0502888331 H 0.1201610000 0 C3_0 C -0.0750756998 0.9580636875 0.2074092731 C3 -0.3694294000 2 C7_0 C -0.3668161850 0.9542367675 0.2199181002 C3 -0.1393062000 2 N2_0 N -0.0721025806 0.6755235589 0.1226798076 N -0.4826460000 1 N1_0 N 0.0822743195 0.9305899690 0.1665340955 N 0.6580224000 2 C4_0 C -0.0810964479 1.0234341571 0.2882069331 C3 -0.0094750000 2 C6_0 C -0.3696348553 1.0182545976 0.3014399422 C3 -0.1201610000 2 H7_0 H -0.4811131307 0.9291687443 0.1955172749 H 0.1201610000 0 O0_0 O 0.0942266736 0.8710933961 0.0972317493 O1 -0.3770620000 2 O1_0 O 0.2038477148 0.9652136612 0.1994523109 O1 -0.3770620000 2 C5_0 C -0.2266933346 1.0536968332 0.3356141538 C3 -0.1201610000 2 H4_0 H 0.0315386310 1.0498143341 0.3118599022 H 0.1201610000 0 H6_0 H -0.4863291384 1.0408453768 0.3380747027 H 0.1201610000 0 H5_0 H -0.2280892194 1.1043649505 0.3979346447 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1297 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.9163120931 _cell_length_b 3.8843891580 _cell_length_c 14.9784166561 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.6361309626 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1583612182 -0.0599370496 -0.1478186650 S2 -0.0456008000 3 C8_0 C -0.1482781135 0.0658722067 -0.0453932268 C3 0.4517458000 2 C11_0 C -0.1979521051 0.0847737640 -0.1190620718 C3 0.0995224000 2 N0_0 N -0.1192282965 0.0225127521 -0.0160629099 N -0.5066723000 2 C9_0 C -0.1749010436 0.2222502265 0.0085273141 C3 -0.4854364000 2 C1_0 C -0.2214644937 0.0419019094 -0.1829826335 C4 -0.1639421000 3 C10_0 C -0.2028000516 0.2304930322 -0.0347801800 C3 -0.1193350000 2 C2_0 C -0.0905270051 -0.1192387794 -0.0562366466 C3 0.4659746000 2 H0_0 H -0.1178482576 0.1073453301 0.0489233386 H 0.3325750000 0 C0_0 C -0.1734893456 0.3575486285 0.0949236744 C2 0.5043514000 1 H1_0 H -0.2126596136 0.1669602153 -0.2481366213 H 0.0677642000 0 H2_0 H -0.2447727530 0.1567266031 -0.1537624184 H 0.0677642000 0 H3_0 H -0.2254761744 -0.2309189175 -0.1968997429 H 0.0677642000 0 H8_0 H -0.2254550450 0.3488862171 -0.0041277582 H 0.1201610000 0 C3_0 C -0.0639179336 -0.1402226133 -0.0070847401 C3 -0.3694294000 2 C7_0 C -0.0852218532 -0.2497526064 -0.1454740730 C3 -0.1393062000 2 N2_0 N -0.1718807359 0.4722171740 0.1664387523 N -0.4826460000 1 N1_0 N -0.0655609471 -0.0146885989 0.0836432467 N 0.6580224000 2 C4_0 C -0.0342390747 -0.2824484349 -0.0473787280 C3 -0.0094750000 2 C6_0 C -0.0558875001 -0.3937867582 -0.1832293053 C3 -0.1201610000 2 H7_0 H -0.1041143171 -0.2348321212 -0.1871883158 H 0.1201610000 0 O0_0 O -0.0909338156 0.1375146239 0.1217331636 O1 -0.3770620000 2 O1_0 O -0.0418610928 -0.0549143350 0.1233151400 O1 -0.3770620000 2 C5_0 C -0.0300230251 -0.4107237182 -0.1343974466 C3 -0.1201610000 2 H4_0 H -0.0147390645 -0.2836103649 -0.0077154480 H 0.1201610000 0 H6_0 H -0.0531241065 -0.4911669694 -0.2522416362 H 0.1201610000 0 H5_0 H -0.0068842056 -0.5220170756 -0.1639535120 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1298 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.7787346643 _cell_length_b 16.1177649947 _cell_length_c 8.9375721104 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.4735546357 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8245697408 0.9063718164 0.0011302173 S2 -0.0456008000 3 C8_0 C -0.6406110149 0.8659037483 -0.0052278732 C3 0.4517458000 2 C11_0 C -0.9199072002 0.8360618085 0.1421119443 C3 0.0995224000 2 N0_0 N -0.4975120859 0.8926219605 -0.0908741635 N -0.5066723000 2 C9_0 C -0.6552948342 0.7981094676 0.0963498704 C3 -0.4854364000 2 C1_0 C -1.0929051334 0.8422399844 0.2095126020 C4 -0.1639421000 3 C10_0 C -0.8142661763 0.7823408688 0.1789006124 C3 -0.1193350000 2 C2_0 C -0.4527789976 0.9539693179 -0.1982956524 C3 0.4659746000 2 H0_0 H -0.4001097393 0.8592812373 -0.0782270367 H 0.3325750000 0 C0_0 C -0.5217894979 0.7537215751 0.1115510164 C2 0.5043514000 1 H1_0 H -1.1326042607 0.7892938891 0.2865614878 H 0.0677642000 0 H2_0 H -1.1587767104 0.8418036773 0.1200152065 H 0.0677642000 0 H3_0 H -1.1221868343 0.8996649546 0.2775442519 H 0.0677642000 0 H8_0 H -0.8488735831 0.7328461890 0.2635500529 H 0.1201610000 0 C3_0 C -0.2891573695 0.9648086056 -0.2736460963 C3 -0.3694294000 2 C7_0 C -0.5598632623 1.0090179385 -0.2408950308 C3 -0.1393062000 2 N2_0 N -0.4064392206 0.7187409695 0.1177951818 N -0.4826460000 1 N1_0 N -0.1673188405 0.9146178075 -0.2389217885 N 0.6580224000 2 C4_0 C -0.2405507759 1.0271028369 -0.3852067210 C3 -0.0094750000 2 C6_0 C -0.5090812163 1.0703121904 -0.3506378738 C3 -0.1201610000 2 H7_0 H -0.6851038769 1.0032288428 -0.1874967104 H 0.1201610000 0 O0_0 O -0.2034761400 0.8590384578 -0.1356850013 O1 -0.3770620000 2 O1_0 O -0.0273803859 0.9272867493 -0.3083504675 O1 -0.3770620000 2 C5_0 C -0.3488025000 1.0795539186 -0.4239961488 C3 -0.1201610000 2 H4_0 H -0.1158912122 1.0333719384 -0.4399593813 H 0.1201610000 0 H6_0 H -0.5949325988 1.1114156258 -0.3815380875 H 0.1201610000 0 H5_0 H -0.3088399137 1.1275634971 -0.5104387250 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1299 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.9050731580 _cell_length_b 8.0900412818 _cell_length_c 13.9321252356 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.4673453120 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0585719562 0.2311511518 -0.6123756729 S2 -0.0456008000 3 C8_0 C 0.0825911849 0.4347502329 -0.6277505835 C3 0.4517458000 2 C11_0 C -0.0155855411 0.2793374079 -0.6116595720 C3 0.0995224000 2 N0_0 N 0.1387706761 0.4953684309 -0.6289173035 N -0.5066723000 2 C9_0 C 0.0345161235 0.5363334036 -0.6348655651 C3 -0.4854364000 2 C1_0 C -0.0630591968 0.1474657976 -0.5994916032 C4 -0.1639421000 3 C10_0 C -0.0209291853 0.4456177167 -0.6241488855 C3 -0.1193350000 2 C2_0 C 0.1917824092 0.4176918061 -0.6286261665 C3 0.4659746000 2 H0_0 H 0.1432830792 0.6227423023 -0.6277919982 H 0.3325750000 0 C0_0 C 0.0416530975 0.7079431223 -0.6517864857 C2 0.5043514000 1 H1_0 H -0.0716916192 0.0769354693 -0.5283816383 H 0.0677642000 0 H2_0 H -0.0484726416 0.0590048238 -0.6634907017 H 0.0677642000 0 H3_0 H -0.1070346211 0.2053191054 -0.5962429738 H 0.0677642000 0 H8_0 H -0.0632027383 0.5030726790 -0.6271549369 H 0.1201610000 0 C3_0 C 0.2444063241 0.5128373403 -0.6269289882 C3 -0.3694294000 2 C7_0 C 0.1986476094 0.2439762889 -0.6308176668 C3 -0.1393062000 2 N2_0 N 0.0490669705 0.8500570035 -0.6677101231 N -0.4826460000 1 N1_0 N 0.2434686957 0.6897153078 -0.6206917643 N 0.6580224000 2 C4_0 C 0.3001071526 0.4347261270 -0.6314929695 C3 -0.0094750000 2 C6_0 C 0.2534783534 0.1695000248 -0.6327419053 C3 -0.1201610000 2 H7_0 H 0.1606806232 0.1647095959 -0.6323688222 H 0.1201610000 0 O0_0 O 0.1946212527 0.7672973797 -0.6165231015 O1 -0.3770620000 2 O1_0 O 0.2908683280 0.7650035617 -0.6196935999 O1 -0.3770620000 2 C5_0 C 0.3049625393 0.2647768729 -0.6343637776 C3 -0.1201610000 2 H4_0 H 0.3389654773 0.5124423835 -0.6326653253 H 0.1201610000 0 H6_0 H 0.2561248200 0.0349769901 -0.6332605477 H 0.1201610000 0 H5_0 H 0.3484029689 0.2060970061 -0.6377396946 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1300 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 21.4089409008 _cell_length_b 46.6645494079 _cell_length_c 4.6765057001 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3585053214 0.4415064067 -0.6388655592 S2 -0.0456008000 3 C8_0 C -0.4159896567 0.4348271308 -0.3892683388 C3 0.4517458000 2 C11_0 C -0.3688861965 0.4784197052 -0.6186588278 C3 0.0995224000 2 N0_0 N -0.4351986321 0.4088183821 -0.2878143829 N -0.5066723000 2 C9_0 C -0.4419961171 0.4607323065 -0.2925180163 C3 -0.4854364000 2 C1_0 C -0.3299772432 0.4982096075 -0.7954597622 C4 -0.1639421000 3 C10_0 C -0.4149143000 0.4851839153 -0.4272925774 C3 -0.1193350000 2 C2_0 C -0.4211479095 0.3812573195 -0.3626965081 C3 0.4659746000 2 H0_0 H -0.4683200937 0.4091970211 -0.1251340612 H 0.3325750000 0 C0_0 C -0.4899208625 0.4612139418 -0.0857452022 C2 0.5043514000 1 H1_0 H -0.3534755316 0.5190823712 -0.8081945846 H 0.0677642000 0 H2_0 H -0.3241456336 0.4901824946 -1.0147863084 H 0.0677642000 0 H3_0 H -0.2831128201 0.5013689242 -0.7034990699 H 0.0677642000 0 H8_0 H -0.4300119114 0.5070209342 -0.3859021307 H 0.1201610000 0 C3_0 C -0.4521203500 0.3579579633 -0.2205468145 C3 -0.3694294000 2 C7_0 C -0.3776500139 0.3739650500 -0.5780932780 C3 -0.1393062000 2 N2_0 N -0.5297842552 0.4605078253 0.0860026478 N -0.4826460000 1 N1_0 N -0.4968595541 0.3622535257 0.0028940853 N 0.6580224000 2 C4_0 C -0.4392555804 0.3294029581 -0.2964468500 C3 -0.0094750000 2 C6_0 C -0.3654324721 0.3456895920 -0.6476716412 C3 -0.1201610000 2 H7_0 H -0.3530421352 0.3906373429 -0.6957080930 H 0.1201610000 0 O0_0 O -0.5090521976 0.3875642317 0.0864905639 O1 -0.3770620000 2 O1_0 O -0.5234793387 0.3411741152 0.1125672162 O1 -0.3770620000 2 C5_0 C -0.3963552028 0.3231451602 -0.5073886955 C3 -0.1201610000 2 H4_0 H -0.4641304091 0.3126916646 -0.1812730172 H 0.1201610000 0 H6_0 H -0.3314209669 0.3411992063 -0.8153210019 H 0.1201610000 0 H5_0 H -0.3861758105 0.3009957462 -0.5629815506 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1301 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5228673011 _cell_length_b 11.1773516961 _cell_length_c 14.1388419071 _cell_angle_alpha 110.3408814034 _cell_angle_beta 91.4239099883 _cell_angle_gamma 106.2905723532 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6842818586 0.3412401422 0.9098084083 S2 -0.0456008000 3 C8_0 C 0.4750623387 0.3013992143 0.8738286807 C3 0.4517458000 2 C11_0 C 0.7269888653 0.5000971950 0.9045825843 C3 0.0995224000 2 N0_0 N 0.3541664444 0.1882075988 0.8701253624 N -0.5066723000 2 C9_0 C 0.4412993235 0.4091479126 0.8575903205 C3 -0.4854364000 2 C1_0 C 0.8986397717 0.5933673136 0.9299758052 C4 -0.1639421000 3 C10_0 C 0.5858763194 0.5205937134 0.8750527066 C3 -0.1193350000 2 C2_0 C 0.3637405440 0.0674451247 0.8695388834 C3 0.4659746000 2 H0_0 H 0.2340888783 0.1917307860 0.8704833631 H 0.3325750000 0 C0_0 C 0.2800627460 0.4084460528 0.8330927579 C2 0.5043514000 1 H1_0 H 0.9492269378 0.6184314086 1.0092101000 H 0.0677642000 0 H2_0 H 0.8973125488 0.6870096556 0.9215304798 H 0.0677642000 0 H3_0 H 0.9813493761 0.5497623342 0.8801478697 H 0.0677642000 0 H8_0 H 0.5843787110 0.6128397114 0.8657261340 H 0.1201610000 0 C3_0 C 0.2205854319 -0.0312852773 0.8775956975 C3 -0.3694294000 2 C7_0 C 0.5114568394 0.0331291267 0.8596741754 C3 -0.1393062000 2 N2_0 N 0.1443966057 0.4064715945 0.8144430294 N -0.4826460000 1 N1_0 N 0.0604946806 -0.0127940346 0.8823594821 N 0.6580224000 2 C4_0 C 0.2317375513 -0.1536531030 0.8791764196 C3 -0.0094750000 2 C6_0 C 0.5195362131 -0.0882118536 0.8610103166 C3 -0.1201610000 2 H7_0 H 0.6203101762 0.1004212165 0.8460668586 H 0.1201610000 0 O0_0 O 0.0437768434 0.0957742992 0.8815609665 O1 -0.3770620000 2 O1_0 O -0.0599272334 -0.1045273578 0.8863087968 O1 -0.3770620000 2 C5_0 C 0.3793148078 -0.1822375939 0.8720223451 C3 -0.1201610000 2 H4_0 H 0.1204101701 -0.2249801573 0.8857378374 H 0.1201610000 0 H6_0 H 0.6371194947 -0.1090822484 0.8530403137 H 0.1201610000 0 H5_0 H 0.3841897712 -0.2779094706 0.8733659529 H 0.1201610000 0 N2_1 N 0.7402708569 0.0976684749 0.6877539103 N -0.4826460000 1 C0_1 C 0.8643306989 0.0766964111 0.6660960766 C2 0.5043514000 1 C9_1 C 1.0110467025 0.0487565627 0.6374891134 C3 -0.4854364000 2 C8_1 C 1.0355760989 -0.0749779479 0.6231789897 C3 0.4517458000 2 C10_1 C 1.1476355013 0.1398364100 0.6168433357 C3 -0.1193350000 2 S0_1 S 1.2279827034 -0.0736752030 0.5864042764 S2 -0.0456008000 3 N0_1 N 0.9157890522 -0.1813561196 0.6308497760 N -0.5066723000 2 C11_1 C 1.2749583121 0.0892133382 0.5885040947 C3 0.0995224000 2 H8_1 H 1.1509277905 0.2405406368 0.6241128649 H 0.1201610000 0 C2_1 C 0.9210862727 -0.3020571338 0.6325345195 C3 0.4659746000 2 H0_1 H 0.7980071441 -0.1729086686 0.6362804370 H 0.3325750000 0 C1_1 C 1.4350675455 0.1556408033 0.5613744612 C4 -0.1639421000 3 C3_1 C 0.7726750524 -0.4011390164 0.6341962463 C3 -0.3694294000 2 C7_1 C 1.0691566935 -0.3352327908 0.6341437512 C3 -0.1393062000 2 H1_1 H 1.5407097662 0.1605741116 0.6104808985 H 0.0677642000 0 H2_1 H 1.4386129139 0.2575712746 0.5692008246 H 0.0677642000 0 H3_1 H 1.4483034615 0.1025398690 0.4818506176 H 0.0677642000 0 N1_1 N 0.6130768873 -0.3820684625 0.6314117080 N 0.6580224000 2 C4_1 C 0.7781028653 -0.5234170592 0.6389643137 C3 -0.0094750000 2 C6_1 C 1.0714203448 -0.4566258059 0.6383946449 C3 -0.1201610000 2 H7_1 H 1.1858062288 -0.2630362404 0.6350585175 H 0.1201610000 0 O0_1 O 0.4880658509 -0.4754780617 0.6272252306 O1 -0.3770620000 2 O1_1 O 0.6018349282 -0.2706069997 0.6334580286 O1 -0.3770620000 2 C5_1 C 0.9252062573 -0.5519338808 0.6410510652 C3 -0.1201610000 2 H4_1 H 0.6630698271 -0.5938175199 0.6422335989 H 0.1201610000 0 H6_1 H 1.1898706052 -0.4756199039 0.6412257252 H 0.1201610000 0 H5_1 H 0.9271741254 -0.6456291154 0.6475291150 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1302 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.5844418611 _cell_length_b 11.6977030984 _cell_length_c 15.1349775153 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.9299197160 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0508683178 0.9850530034 0.6570869673 S2 -0.0456008000 3 C8_0 C 0.1504317606 0.9592745398 0.7738093983 C3 0.4517458000 2 C11_0 C 0.0592269567 1.1320378279 0.6735509649 C3 0.0995224000 2 N0_0 N 0.1883996534 0.8546244004 0.8142340019 N -0.5066723000 2 C9_0 C 0.1893672612 1.0631666773 0.8239899712 C3 -0.4854364000 2 C1_0 C -0.0133865144 1.2062499629 0.5908661145 C4 -0.1639421000 3 C10_0 C 0.1364307371 1.1601977053 0.7657471474 C3 -0.1193350000 2 C2_0 C 0.1565979732 0.7456099933 0.7812502416 C3 0.4659746000 2 H0_0 H 0.2511316860 0.8540103108 0.8842091969 H 0.3325750000 0 C0_0 C 0.2721708302 1.0680433292 0.9207560718 C2 0.5043514000 1 H1_0 H -0.0313542739 1.2822610261 0.6210469941 H 0.0677642000 0 H2_0 H -0.0822883872 1.1604365787 0.5441174736 H 0.0677642000 0 H3_0 H 0.0147879222 1.2358496106 0.5407571001 H 0.0677642000 0 H8_0 H 0.1554070608 1.2474551901 0.7932893144 H 0.1201610000 0 C3_0 C 0.2107622582 0.6495563764 0.8415013374 C3 -0.3694294000 2 C7_0 C 0.0712629583 0.7205872163 0.6893994737 C3 -0.1393062000 2 N2_0 N 0.3418503078 1.0691227927 1.0007491280 N -0.4826460000 1 N1_0 N 0.2975524960 0.6618231318 0.9368070251 N 0.6580224000 2 C4_0 C 0.1801876014 0.5370227709 0.8086461707 C3 -0.0094750000 2 C6_0 C 0.0426795766 0.6091912968 0.6582755582 C3 -0.1201610000 2 H7_0 H 0.0248270030 0.7890555425 0.6416844271 H 0.1201610000 0 O0_0 O 0.3309182210 0.7613388139 0.9696538532 O1 -0.3770620000 2 O1_0 O 0.3397178751 0.5751444642 0.9867704308 O1 -0.3770620000 2 C5_0 C 0.0973516453 0.5163951329 0.7175603154 C3 -0.1201610000 2 H4_0 H 0.2237065178 0.4680647998 0.8581941681 H 0.1201610000 0 H6_0 H -0.0241395666 0.5936753346 0.5874193155 H 0.1201610000 0 H5_0 H 0.0737532156 0.4293861568 0.6919762081 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1303 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 5.4522591818 _cell_length_b 15.5859942852 _cell_length_c 28.7144310027 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3594636277 0.1840355124 0.4115018621 S2 -0.0456008000 3 C8_0 C 0.3362648684 0.2938682250 0.4042083083 C3 0.4517458000 2 C11_0 C 0.1029174530 0.1797190596 0.4474806237 C3 0.0995224000 2 N0_0 N 0.4862118055 0.3455764242 0.3781079202 N -0.5066723000 2 C9_0 C 0.1357350299 0.3256956138 0.4296113681 C3 -0.4854364000 2 C1_0 C 0.0132881002 0.0966310948 0.4666248221 C4 -0.1639421000 3 C10_0 C 0.0057324197 0.2598193897 0.4538145026 C3 -0.1193350000 2 C2_0 C 0.6776002242 0.3274525899 0.3487911127 C3 0.4659746000 2 H0_0 H 0.4474870749 0.4107355747 0.3782076022 H 0.3325750000 0 C0_0 C 0.0674718274 0.4127600230 0.4298979361 C2 0.5043514000 1 H1_0 H -0.0495058322 0.0535235388 0.4388084309 H 0.0677642000 0 H2_0 H -0.1432193648 0.1089096775 0.4896392981 H 0.0677642000 0 H3_0 H 0.1564550156 0.0630002276 0.4863865230 H 0.0677642000 0 H8_0 H -0.1555668716 0.2719633868 0.4751496576 H 0.1201610000 0 C3_0 C 0.8066866383 0.3958226294 0.3259200950 C3 -0.3694294000 2 C7_0 C 0.7608762299 0.2431530584 0.3398527769 C3 -0.1393062000 2 N2_0 N 0.0102960779 0.4852438220 0.4297941594 N -0.4826460000 1 N1_0 N 0.7336434236 0.4842624016 0.3295243402 N 0.6580224000 2 C4_0 C 1.0149479379 0.3788090591 0.2985888160 C3 -0.0094750000 2 C6_0 C 0.9647314187 0.2276856583 0.3124128595 C3 -0.1201610000 2 H7_0 H 0.6653889338 0.1881410710 0.3543805860 H 0.1201610000 0 O0_0 O 0.8558997760 0.5402380503 0.3091323879 O1 -0.3770620000 2 O1_0 O 0.5442491308 0.5033411234 0.3529932592 O1 -0.3770620000 2 C5_0 C 1.0957751992 0.2956317355 0.2920531574 C3 -0.1201610000 2 H4_0 H 1.1092168693 0.4333339048 0.2830850028 H 0.1201610000 0 H6_0 H 1.0211772600 0.1613691093 0.3069247840 H 0.1201610000 0 H5_0 H 1.2581036192 0.2831129432 0.2711071541 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1304 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.0626181850 _cell_length_b 8.3621364695 _cell_length_c 13.5375837237 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.3485724195 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4136603714 0.7912939414 -0.3422090105 S2 -0.0456008000 3 C8_0 C 0.4545281063 0.6200591551 -0.3522735186 C3 0.4517458000 2 C11_0 C 0.3450626763 0.6876972528 -0.2927982660 C3 0.0995224000 2 N0_0 N 0.5161450875 0.6084513667 -0.3888906814 N -0.5066723000 2 C9_0 C 0.4155231926 0.4862913044 -0.3191449999 C3 -0.4854364000 2 C1_0 C 0.2878927503 0.7746696553 -0.2685693594 C4 -0.1639421000 3 C10_0 C 0.3534471454 0.5275878596 -0.2847906722 C3 -0.1193350000 2 C2_0 C 0.5603090455 0.7230079696 -0.4136862913 C3 0.4659746000 2 H0_0 H 0.5341610849 0.4942415568 -0.3983479195 H 0.3325750000 0 C0_0 C 0.4369670275 0.3290596910 -0.3244907843 C2 0.5043514000 1 H1_0 H 0.2490169102 0.6911476059 -0.2331174033 H 0.0677642000 0 H2_0 H 0.2919143256 0.8255133447 -0.3469095690 H 0.0677642000 0 H3_0 H 0.2772348411 0.8725439531 -0.2072383818 H 0.0677642000 0 H8_0 H 0.3166933600 0.4398519844 -0.2554657949 H 0.1201610000 0 C3_0 C 0.6229811855 0.6770895368 -0.4546807800 C3 -0.3694294000 2 C7_0 C 0.5473842441 0.8883339936 -0.3999476825 C3 -0.1393062000 2 N2_0 N 0.4561239914 0.1990618356 -0.3328074398 N -0.4826460000 1 N1_0 N 0.6427027705 0.5136059391 -0.4703947876 N 0.6580224000 2 C4_0 C 0.6683241193 0.7936089139 -0.4792903564 C3 -0.0094750000 2 C6_0 C 0.5926161928 1.0004953808 -0.4227954014 C3 -0.1201610000 2 H7_0 H 0.5009414980 0.9326145939 -0.3681036655 H 0.1201610000 0 O0_0 O 0.6983727623 0.4820970991 -0.5122985849 O1 -0.3770620000 2 O1_0 O 0.6028699853 0.4035205029 -0.4409882798 O1 -0.3770620000 2 C5_0 C 0.6538184640 0.9541864957 -0.4629716232 C3 -0.1201610000 2 H4_0 H 0.7149168793 0.7517103739 -0.5104565512 H 0.1201610000 0 H6_0 H 0.5798494758 1.1261663809 -0.4079075878 H 0.1201610000 0 H5_0 H 0.6891969422 1.0425647796 -0.4792421552 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1305 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3369598897 _cell_length_b 8.3290249083 _cell_length_c 9.7320494696 _cell_angle_alpha 92.8964949620 _cell_angle_beta 94.3513044446 _cell_angle_gamma 115.5973329072 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0579062207 0.7176115515 0.7840570443 S2 -0.0456008000 3 C8_0 C 0.1333293880 0.9299353701 0.8658983730 C3 0.4517458000 2 C11_0 C -0.0568410727 0.7621028449 0.6457851380 C3 0.0995224000 2 N0_0 N 0.2396334611 0.9979121933 0.9887533070 N -0.5066723000 2 C9_0 C 0.0700374326 1.0317104742 0.7871736248 C3 -0.4854364000 2 C1_0 C -0.1572539456 0.6207861659 0.5300184231 C4 -0.1639421000 3 C10_0 C -0.0384408449 0.9335572711 0.6631546887 C3 -0.1193350000 2 C2_0 C 0.3140102844 0.9245076078 1.0816977216 C3 0.4659746000 2 H0_0 H 0.2736868306 1.1303615396 1.0210782971 H 0.3325750000 0 C0_0 C 0.1130701082 1.2112974823 0.8288739450 C2 0.5043514000 1 H1_0 H -0.2263063298 0.4880719909 0.5669806744 H 0.0677642000 0 H2_0 H -0.0691014783 0.6114929713 0.4544863859 H 0.0677642000 0 H3_0 H -0.2595926176 0.6499746997 0.4745841006 H 0.0677642000 0 H8_0 H -0.1015515247 0.9894079219 0.5903470928 H 0.1201610000 0 C3_0 C 0.4133616000 1.0271183043 1.2083374242 C3 -0.3694294000 2 C7_0 C 0.2987084626 0.7493120937 1.0602995524 C3 -0.1393062000 2 N2_0 N 0.1509796773 1.3604310471 0.8662074430 N -0.4826460000 1 N1_0 N 0.4382533616 1.2064832155 1.2439733526 N 0.6580224000 2 C4_0 C 0.4902670074 0.9539788923 1.3053269573 C3 -0.0094750000 2 C6_0 C 0.3769165685 0.6804951836 1.1565703683 C3 -0.1201610000 2 H7_0 H 0.2257686937 0.6633443834 0.9669066370 H 0.1201610000 0 O0_0 O 0.3847749961 1.2839626333 1.1556204496 O1 -0.3770620000 2 O1_0 O 0.5102166003 1.2816946839 1.3611441105 O1 -0.3770620000 2 C5_0 C 0.4727295191 0.7821596989 1.2805492946 C3 -0.1201610000 2 H4_0 H 0.5658456424 1.0386017386 1.3985818885 H 0.1201610000 0 H6_0 H 0.3643212682 0.5457361813 1.1349533123 H 0.1201610000 0 H5_0 H 0.5333069816 0.7266841043 1.3558543094 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1306 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1235636378 _cell_length_b 15.3656263607 _cell_length_c 10.0400766512 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.5582917065 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4286187847 0.8051285694 0.4027641413 S2 -0.0456008000 3 C8_0 C -0.5496347739 0.8939936736 0.3804981841 C3 0.4517458000 2 C11_0 C -0.3131725203 0.8049419857 0.2315167719 C3 0.0995224000 2 N0_0 N -0.6740863195 0.9345187076 0.4784542756 N -0.5066723000 2 C9_0 C -0.5004582439 0.9219689851 0.2430627900 C3 -0.4854364000 2 C1_0 C -0.1747516115 0.7399535085 0.1838132003 C4 -0.1639421000 3 C10_0 C -0.3668089406 0.8705754998 0.1602988412 C3 -0.1193350000 2 C2_0 C -0.7489056468 0.9146466865 0.6128352824 C3 0.4659746000 2 H0_0 H -0.7277791053 0.9899450776 0.4479636728 H 0.3325750000 0 C0_0 C -0.5739105551 0.9947052919 0.1947799162 C2 0.5043514000 1 H1_0 H -0.1427283641 0.7349262353 0.0713467655 H 0.0677642000 0 H2_0 H -0.2124036132 0.6749561451 0.2258018965 H 0.0677642000 0 H3_0 H -0.0593828466 0.7589511600 0.2153774934 H 0.0677642000 0 H8_0 H -0.3155202573 0.8830266194 0.0510184294 H 0.1201610000 0 C3_0 C -0.8775950486 0.9705413633 0.6934363877 C3 -0.3694294000 2 C7_0 C -0.7065542705 0.8399958321 0.6795956155 C3 -0.1393062000 2 N2_0 N -0.6342330429 1.0561428847 0.1566652909 N -0.4826460000 1 N1_0 N -0.9360283433 1.0475910402 0.6388578245 N 0.6580224000 2 C4_0 C -0.9532368908 0.9518033751 0.8319746698 C3 -0.0094750000 2 C6_0 C -0.7831700835 0.8228085083 0.8162742490 C3 -0.1201610000 2 H7_0 H -0.6123162608 0.7942650283 0.6235633687 H 0.1201610000 0 O0_0 O -0.8736116033 1.0673297180 0.5137295948 O1 -0.3770620000 2 O1_0 O -1.0470787892 1.0938161690 0.7144310392 O1 -0.3770620000 2 C5_0 C -0.9059329990 0.8791667521 0.8944774523 C3 -0.1201610000 2 H4_0 H -1.0516710061 0.9957579974 0.8869699412 H 0.1201610000 0 H6_0 H -0.7472646858 0.7640155820 0.8626646821 H 0.1201610000 0 H5_0 H -0.9639608902 0.8655768495 1.0023943543 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1307 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.2353456339 _cell_length_b 8.1910650555 _cell_length_c 10.3081853962 _cell_angle_alpha 97.6637370156 _cell_angle_beta 84.4662646014 _cell_angle_gamma 87.8338896874 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8462984688 0.7990387425 0.8523235545 S2 -0.0456008000 3 C8_0 C 0.8208711309 0.6038585803 0.8951351440 C3 0.4517458000 2 C11_0 C 0.9672531685 0.7238019039 0.7006923936 C3 0.0995224000 2 N0_0 N 0.7325343895 0.5620569125 1.0089688894 N -0.5066723000 2 C9_0 C 0.9068745250 0.4844532186 0.7947580699 C3 -0.4854364000 2 C1_0 C 1.0299663414 0.8375620735 0.6057927217 C4 -0.1639421000 3 C10_0 C 0.9890315456 0.5553858481 0.6852754366 C3 -0.1193350000 2 C2_0 C 0.6474689610 0.6550186015 1.1205568474 C3 0.4659746000 2 H0_0 H 0.7315062211 0.4370972550 1.0171433532 H 0.3325750000 0 C0_0 C 0.9115248307 0.3147068731 0.8049898608 C2 0.5043514000 1 H1_0 H 0.9110508217 0.8998420664 0.5704223027 H 0.0677642000 0 H2_0 H 1.1131860481 0.7670065365 0.5206385856 H 0.0677642000 0 H3_0 H 1.1141382639 0.9343380383 0.6505770893 H 0.0677642000 0 H8_0 H 1.0638601724 0.4824618872 0.5989143748 H 0.1201610000 0 C3_0 C 0.5804889658 0.5759595340 1.2309126416 C3 -0.3694294000 2 C7_0 C 0.6240643061 0.8288596828 1.1355286340 C3 -0.1393062000 2 N2_0 N 0.9149929581 0.1742525545 0.8163066481 N -0.4826460000 1 N1_0 N 0.5922715918 0.4003721695 1.2288868716 N 0.6580224000 2 C4_0 C 0.4992690586 0.6693857295 1.3482550666 C3 -0.0094750000 2 C6_0 C 0.5422551543 0.9184376096 1.2514395727 C3 -0.1201610000 2 H7_0 H 0.6716379578 0.8956266142 1.0552981898 H 0.1201610000 0 O0_0 O 0.6544440497 0.3083217115 1.1238204591 O1 -0.3770620000 2 O1_0 O 0.5400719772 0.3406684331 1.3307569470 O1 -0.3770620000 2 C5_0 C 0.4796997874 0.8389268322 1.3588939004 C3 -0.1201610000 2 H4_0 H 0.4522130549 0.6043731895 1.4296043933 H 0.1201610000 0 H6_0 H 0.5279360512 1.0524254195 1.2584539141 H 0.1201610000 0 H5_0 H 0.4135996276 0.9093350032 1.4495308095 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1308 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 40.3120033842 _cell_length_b 13.2742097944 _cell_length_c 8.9680300141 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5295425499 0.1197717897 -0.4534074642 S2 -0.0456008000 3 C8_0 C -0.5374369707 0.1566643704 -0.6349994445 C3 0.4517458000 2 C11_0 C -0.5705142817 0.1388798262 -0.3985423691 C3 0.0995224000 2 N0_0 N -0.5162172226 0.1525804057 -0.7544769176 N -0.5066723000 2 C9_0 C -0.5707720360 0.1855042597 -0.6496922996 C3 -0.4854364000 2 C1_0 C -0.5811142378 0.1192497958 -0.2419421715 C4 -0.1639421000 3 C10_0 C -0.5892091004 0.1733971113 -0.5150405564 C3 -0.1193350000 2 C2_0 C -0.4834406634 0.1262914362 -0.7648056215 C3 0.4659746000 2 H0_0 H -0.5265852113 0.1630479388 -0.8589804485 H 0.3325750000 0 C0_0 C -0.5839707409 0.2221249684 -0.7843246457 C2 0.5043514000 1 H1_0 H -0.5689876079 0.0518973990 -0.1966449445 H 0.0677642000 0 H2_0 H -0.6081145245 0.1085064290 -0.2386911764 H 0.0677642000 0 H3_0 H -0.5749524224 0.1821052956 -0.1672044178 H 0.0677642000 0 H8_0 H -0.6156195231 0.1892973252 -0.5068587216 H 0.1201610000 0 C3_0 C -0.4686556501 0.1057849921 -0.9073110579 C3 -0.3694294000 2 C7_0 C -0.4626379024 0.1174696349 -0.6388894968 C3 -0.1393062000 2 N2_0 N -0.5944096004 0.2539170189 -0.8968082969 N -0.4826460000 1 N1_0 N -0.4864011481 0.1153164193 -1.0452179798 N 0.6580224000 2 C4_0 C -0.4353874114 0.0748051532 -0.9175827211 C3 -0.0094750000 2 C6_0 C -0.4299367829 0.0870392118 -0.6520380628 C3 -0.1201610000 2 H7_0 H -0.4720829765 0.1375735665 -0.5292733008 H 0.1201610000 0 O0_0 O -0.4727338262 0.0906747769 -1.1643107314 O1 -0.3770620000 2 O1_0 O -0.5158440619 0.1494678938 -1.0431441041 O1 -0.3770620000 2 C5_0 C -0.4160848025 0.0639868928 -0.7915990685 C3 -0.1201610000 2 H4_0 H -0.4255053693 0.0605334224 -1.0283110586 H 0.1201610000 0 H6_0 H -0.4146973817 0.0828917570 -0.5520369420 H 0.1201610000 0 H5_0 H -0.3904148861 0.0389729060 -0.7987507981 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1309 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2112551505 _cell_length_b 11.6052400771 _cell_length_c 13.9991310336 _cell_angle_alpha 74.0899482373 _cell_angle_beta 96.0712532450 _cell_angle_gamma 73.0719906862 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5118550018 -0.0203417943 0.8415169957 S2 -0.0456008000 3 C8_0 C 0.3057139668 0.0042105690 0.8678841383 C3 0.4517458000 2 C11_0 C 0.5296645967 -0.1686545678 0.8295930598 C3 0.0995224000 2 N0_0 N 0.1993218587 0.1105996291 0.8823519312 N -0.5066723000 2 C9_0 C 0.2546210985 -0.1014294017 0.8685207253 C3 -0.4854364000 2 C1_0 C 0.6871519860 -0.2440504355 0.8019451827 C4 -0.1639421000 3 C10_0 C 0.3837057180 -0.1982245053 0.8468458976 C3 -0.1193350000 2 C2_0 C 0.2251321401 0.2196484243 0.8890430097 C3 0.4659746000 2 H0_0 H 0.0714651093 0.1157672054 0.8831939249 H 0.3325750000 0 C0_0 C 0.0907992308 -0.1070982476 0.8853108567 C2 0.5043514000 1 H1_0 H 0.8069966230 -0.2474468230 0.8473811997 H 0.0677642000 0 H2_0 H 0.6880476293 -0.2014869266 0.7214884529 H 0.0677642000 0 H3_0 H 0.6865460842 -0.3413769241 0.8134237028 H 0.0677642000 0 H8_0 H 0.3675790514 -0.2870853425 0.8441895985 H 0.1201610000 0 C3_0 C 0.0831642675 0.3220514105 0.8959245969 C3 -0.3694294000 2 C7_0 C 0.3882998830 0.2376960091 0.8912528867 C3 -0.1393062000 2 N2_0 N -0.0474007667 -0.1093616488 0.8975372904 N -0.4826460000 1 N1_0 N -0.0915059541 0.3198797886 0.8896085176 N 0.6580224000 2 C4_0 C 0.1099996436 0.4314602662 0.9088818405 C3 -0.0094750000 2 C6_0 C 0.4113929321 0.3470211362 0.9028994502 C3 -0.1201610000 2 H7_0 H 0.5009158339 0.1635476505 0.8864326107 H 0.1201610000 0 O0_0 O -0.1266379801 0.2276403988 0.8719289781 O1 -0.3770620000 2 O1_0 O -0.2063498366 0.4098105361 0.9013916335 O1 -0.3770620000 2 C5_0 C 0.2723037945 0.4442255955 0.9132544558 C3 -0.1201610000 2 H4_0 H -0.0017626762 0.5058027788 0.9142217705 H 0.1201610000 0 H6_0 H 0.5400570206 0.3562191876 0.9043783602 H 0.1201610000 0 H5_0 H 0.2909589593 0.5289024780 0.9247524277 H 0.1201610000 0 H2_1 H 0.8309338189 0.0871837893 0.7080008757 H 0.0677642000 0 C1_1 C 0.8696456413 0.0804195587 0.6364837364 C4 -0.1639421000 3 C11_1 C 1.0134135815 0.1318912920 0.6159468414 C3 0.0995224000 2 H1_1 H 0.7538994452 0.1315591281 0.5754372001 H 0.0677642000 0 H3_1 H 0.9102475921 -0.0200058124 0.6407842286 H 0.0677642000 0 S0_1 S 1.0086648308 0.2723608271 0.6390210878 S2 -0.0456008000 3 C10_1 C 1.1541809153 0.0876987517 0.5753901057 C3 -0.1193350000 2 C8_1 C 1.1980862644 0.2720717719 0.5964413764 C3 0.4517458000 2 C9_1 C 1.2589195422 0.1677946372 0.5617687277 C3 -0.4854364000 2 H8_1 H 1.1854305715 0.0008795495 0.5551288177 H 0.1201610000 0 N0_1 N 1.2848494645 0.3563683949 0.5983662186 N -0.5066723000 2 C0_1 C 1.3990649134 0.1535504571 0.5112382142 C2 0.5043514000 1 C2_1 C 1.2397556449 0.4669181914 0.6220661406 C3 0.4659746000 2 H0_1 H 1.4105694936 0.3320199506 0.5858661211 H 0.3325750000 0 N2_1 N 1.5112423787 0.1473913290 0.4655929959 N -0.4826460000 1 C3_1 C 1.3656255617 0.5277590618 0.6355511877 C3 -0.3694294000 2 C7_1 C 1.0703144023 0.5269611362 0.6338777470 C3 -0.1393062000 2 N1_1 N 1.5435205396 0.4754230727 0.6282366153 N 0.6580224000 2 C4_1 C 1.3193271325 0.6430290648 0.6569148067 C3 -0.0094750000 2 C6_1 C 1.0281871633 0.6396121532 0.6563704249 C3 -0.1201610000 2 H7_1 H 0.9677971560 0.4872237373 0.6227749632 H 0.1201610000 0 O0_1 O 1.5881020826 0.3780734838 0.5993216075 O1 -0.3770620000 2 O1_1 O 1.6505431312 0.5260982515 0.6498904498 O1 -0.3770620000 2 C5_1 C 1.1520148318 0.6991106532 0.6674393227 C3 -0.1201610000 2 H4_1 H 1.4179855656 0.6875070162 0.6626304735 H 0.1201610000 0 H6_1 H 0.8953028890 0.6822390840 0.6639719310 H 0.1201610000 0 H5_1 H 1.1174611816 0.7887552910 0.6836223747 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1310 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.6462157018 _cell_length_b 3.9627390922 _cell_length_c 17.5344816985 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.9849362642 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3915286378 0.5725764738 -0.8667980104 S2 -0.0456008000 3 C8_0 C -0.3985147164 0.5149790467 -0.7737040972 C3 0.4517458000 2 C11_0 C -0.4357611586 0.3874893013 -0.9133143289 C3 0.0995224000 2 N0_0 N -0.3740332812 0.6049547706 -0.7023096686 N -0.5066723000 2 C9_0 C -0.4338641510 0.3481180241 -0.7795494143 C3 -0.4854364000 2 C1_0 C -0.4479940741 0.3539129219 -1.0007194802 C4 -0.1639421000 3 C10_0 C -0.4547341503 0.2813143686 -0.8591067293 C3 -0.1193350000 2 C2_0 C -0.3394920521 0.7739881244 -0.6833401154 C3 0.4659746000 2 H0_0 H -0.3824100585 0.5349530181 -0.6521567210 H 0.3325750000 0 C0_0 C -0.4458020086 0.2379715839 -0.7131879416 C2 0.5043514000 1 H1_0 H -0.4283011636 0.1915276718 -1.0231972773 H 0.0677642000 0 H2_0 H -0.4490050413 0.5966008006 -1.0313905233 H 0.0677642000 0 H3_0 H -0.4770686367 0.2413984969 -1.0184328593 H 0.0677642000 0 H8_0 H -0.4830006935 0.1584720901 -0.8741572194 H 0.1201610000 0 C3_0 C -0.3189722305 0.8271710489 -0.6022542990 C3 -0.3694294000 2 C7_0 C -0.3220240396 0.9068340778 -0.7408331417 C3 -0.1393062000 2 N2_0 N -0.4547291840 0.1346384339 -0.6578460894 N -0.4826460000 1 N1_0 N -0.3332359008 0.7117273936 -0.5372880066 N 0.6580224000 2 C4_0 C -0.2828344475 0.9915186396 -0.5826716818 C3 -0.0094750000 2 C6_0 C -0.2866896074 1.0721546383 -0.7198980917 C3 -0.1201610000 2 H7_0 H -0.3367051974 0.8840031477 -0.8031811097 H 0.1201610000 0 O0_0 O -0.3143330822 0.7743847258 -0.4683458354 O1 -0.3770620000 2 O1_0 O -0.3647061186 0.5457535632 -0.5516741821 O1 -0.3770620000 2 C5_0 C -0.2662750155 1.1121278086 -0.6403413008 C3 -0.1201610000 2 H4_0 H -0.2684247308 1.0174758486 -0.5202735043 H 0.1201610000 0 H6_0 H -0.2748386679 1.1726038205 -0.7666781038 H 0.1201610000 0 H5_0 H -0.2380868991 1.2366779751 -0.6238714073 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1311 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.7598250486 _cell_length_b 8.4846427217 _cell_length_c 15.1274641863 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.3562402357 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7493424001 0.1025245974 0.4655898499 S2 -0.0456008000 3 C8_0 C -0.7523031078 -0.0884459648 0.5046523025 C3 0.4517458000 2 C11_0 C -0.6063295349 0.1546419152 0.5523747999 C3 0.0995224000 2 N0_0 N -0.8391177759 -0.2077867744 0.4641151472 N -0.5066723000 2 C9_0 C -0.6459648134 -0.1084704161 0.5839810231 C3 -0.4854364000 2 C1_0 C -0.5500235476 0.3184322017 0.5591574932 C4 -0.1639421000 3 C10_0 C -0.5637003687 0.0304770494 0.6095943684 C3 -0.1193350000 2 C2_0 C -0.9604642516 -0.2061686008 0.3970104217 C3 0.4659746000 2 H0_0 H -0.8126991903 -0.3214681583 0.4867252637 H 0.3325750000 0 C0_0 C -0.6259013514 -0.2478640145 0.6356474822 C2 0.5043514000 1 H1_0 H -0.5379930247 0.3631295415 0.4932331891 H 0.0677642000 0 H2_0 H -0.4464712873 0.3206806836 0.6068340438 H 0.0677642000 0 H3_0 H -0.6187587419 0.4005792594 0.5848200068 H 0.0677642000 0 H8_0 H -0.4795207248 0.0385648528 0.6707539808 H 0.1201610000 0 C3_0 C -1.0288821685 -0.3512581443 0.3633350314 C3 -0.3694294000 2 C7_0 C -1.0257572441 -0.0653487582 0.3587219818 C3 -0.1393062000 2 N2_0 N -0.6079140932 -0.3620935853 0.6804307794 N -0.4826460000 1 N1_0 N -0.9742033435 -0.5029889742 0.3957646280 N 0.6580224000 2 C4_0 C -1.1556743183 -0.3506938172 0.2964935460 C3 -0.0094750000 2 C6_0 C -1.1498576955 -0.0679973222 0.2923064752 C3 -0.1201610000 2 H7_0 H -0.9809139174 0.0485532190 0.3827169263 H 0.1201610000 0 O0_0 O -1.0380126274 -0.6244450299 0.3638108865 O1 -0.3770620000 2 O1_0 O -0.8603943122 -0.5103604456 0.4568204352 O1 -0.3770620000 2 C5_0 C -1.2162943938 -0.2106728613 0.2607807950 C3 -0.1201610000 2 H4_0 H -1.2048061971 -0.4637921519 0.2753003317 H 0.1201610000 0 H6_0 H -1.1966220012 0.0439283495 0.2654455704 H 0.1201610000 0 H5_0 H -1.3154163909 -0.2108510050 0.2099104255 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1312 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.7653652212 _cell_length_b 8.1621312239 _cell_length_c 17.1860760758 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.7483698101 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9417025817 0.0645122190 0.3435829520 S2 -0.0456008000 3 C8_0 C -0.8997318882 -0.1384626746 0.3203472217 C3 0.4517458000 2 C11_0 C -1.1041787668 0.0155877344 0.4154798792 C3 0.0995224000 2 N0_0 N -0.7781621630 -0.1981455778 0.2652718721 N -0.5066723000 2 C9_0 C -1.0084971548 -0.2406908580 0.3681378079 C3 -0.4854364000 2 C1_0 C -1.1992169736 0.1458138177 0.4628457916 C4 -0.1639421000 3 C10_0 C -1.1241548687 -0.1503849716 0.4211442782 C3 -0.1193350000 2 C2_0 C -0.6638985714 -0.1220823381 0.2118354216 C3 0.4659746000 2 H0_0 H -0.7671566767 -0.3245832317 0.2613086592 H 0.3325750000 0 C0_0 C -0.9988186377 -0.4128381162 0.3660195656 C2 0.5043514000 1 H1_0 H -1.2244039658 0.2473778244 0.4255246563 H 0.0677642000 0 H2_0 H -1.1373257982 0.1985023539 0.5068087196 H 0.0677642000 0 H3_0 H -1.3086090771 0.0929624487 0.4948832712 H 0.0677642000 0 H8_0 H -1.2193736016 -0.2082433393 0.4618495891 H 0.1201610000 0 C3_0 C -0.5446091873 -0.2176580759 0.1630558378 C3 -0.3694294000 2 C7_0 C -0.6554453999 0.0496352545 0.2005001452 C3 -0.1393062000 2 N2_0 N -0.9882724597 -0.5559611694 0.3649219474 N -0.4826460000 1 N1_0 N -0.5448518903 -0.3931499300 0.1633730271 N 0.6580224000 2 C4_0 C -0.4221187740 -0.1414090641 0.1105564678 C3 -0.0094750000 2 C6_0 C -0.5364476461 0.1218204750 0.1466273087 C3 -0.1201610000 2 H7_0 H -0.7443342898 0.1286237106 0.2341899568 H 0.1201610000 0 O0_0 O -0.4390318387 -0.4685676680 0.1181379479 O1 -0.3770620000 2 O1_0 O -0.6528498873 -0.4695429692 0.2087942090 O1 -0.3770620000 2 C5_0 C -0.4172003109 0.0265575260 0.1018422306 C3 -0.1201610000 2 H4_0 H -0.3316077061 -0.2198313952 0.0779314209 H 0.1201610000 0 H6_0 H -0.5350667639 0.2548365759 0.1404022761 H 0.1201610000 0 H5_0 H -0.3216298004 0.0839301775 0.0609960511 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1313 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2616171181 _cell_length_b 11.5170975284 _cell_length_c 14.1565906011 _cell_angle_alpha 71.8160506041 _cell_angle_beta 95.3162688542 _cell_angle_gamma 72.3637104546 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5124647790 -0.0164488479 0.8394899605 S2 -0.0456008000 3 C8_0 C 0.3083480007 0.0037256508 0.8672125900 C3 0.4517458000 2 C11_0 C 0.5346133952 -0.1648465479 0.8252271505 C3 0.0995224000 2 N0_0 N 0.1995480846 0.1086973617 0.8834021635 N -0.5066723000 2 C9_0 C 0.2613854232 -0.1035078773 0.8665123290 C3 -0.4854364000 2 C1_0 C 0.6919538470 -0.2365883193 0.7953820761 C4 -0.1639421000 3 C10_0 C 0.3918240055 -0.1979657259 0.8429499401 C3 -0.1193350000 2 C2_0 C 0.2205790521 0.2193106541 0.8901858382 C3 0.4659746000 2 H0_0 H 0.0724917054 0.1129393395 0.8835729077 H 0.3325750000 0 C0_0 C 0.0990931724 -0.1115207195 0.8828980465 C2 0.5043514000 1 H1_0 H 0.8115725545 -0.2433508360 0.8411833931 H 0.0677642000 0 H2_0 H 0.6905965943 -0.1864007924 0.7150123925 H 0.0677642000 0 H3_0 H 0.6934079461 -0.3352240133 0.8047380871 H 0.0677642000 0 H8_0 H 0.3790048108 -0.2877352331 0.8392359678 H 0.1201610000 0 C3_0 C 0.0755974452 0.3218170144 0.8960921264 C3 -0.3694294000 2 C7_0 C 0.3817020674 0.2386262941 0.8936115921 C3 -0.1393062000 2 N2_0 N -0.0382650968 -0.1148321734 0.8946220747 N -0.4826460000 1 N1_0 N -0.0973698112 0.3187339244 0.8884235608 N 0.6580224000 2 C4_0 C 0.0978674966 0.4321712813 0.9096239185 C3 -0.0094750000 2 C6_0 C 0.4002601484 0.3490054876 0.9057797396 C3 -0.1201610000 2 H7_0 H 0.4962769941 0.1643686132 0.8894456000 H 0.1201610000 0 O0_0 O -0.1276754121 0.2247342834 0.8719916622 O1 -0.3770620000 2 O1_0 O -0.2154555511 0.4094341586 0.8980293455 O1 -0.3770620000 2 C5_0 C 0.2582986377 0.4460214379 0.9153954202 C3 -0.1201610000 2 H4_0 H -0.0159637562 0.5065247708 0.9142524499 H 0.1201610000 0 H6_0 H 0.5275967745 0.3590353926 0.9081414589 H 0.1201610000 0 H5_0 H 0.2731686903 0.5314176173 0.9273804187 H 0.1201610000 0 C8_1 C 0.2022657797 0.2747010288 0.5969077890 C3 0.4517458000 2 S0_1 S 0.0121615590 0.2757551275 0.6381958786 S2 -0.0456008000 3 N0_1 N 0.2899094845 0.3578643524 0.5998865500 N -0.5066723000 2 C9_1 C 0.2627532709 0.1705810621 0.5625753695 C3 -0.4854364000 2 C11_1 C 0.0158105580 0.1359259146 0.6145518886 C3 0.0995224000 2 C2_1 C 0.2453284278 0.4683864775 0.6235945959 C3 0.4659746000 2 H0_1 H 0.4156249084 0.3322278641 0.5880208104 H 0.3325750000 0 C0_1 C 0.4044676203 0.1547848470 0.5139325953 C2 0.5043514000 1 C10_1 C 0.1567867366 0.0913637971 0.5748860077 C3 -0.1193350000 2 C1_1 C -0.1288798303 0.0855199859 0.6334416084 C4 -0.1639421000 3 C3_1 C 0.3713040771 0.5274237998 0.6375930638 C3 -0.3694294000 2 C7_1 C 0.0761415528 0.5302932911 0.6349515296 C3 -0.1393062000 2 N2_1 N 0.5182544151 0.1459761374 0.4699243702 N -0.4826460000 1 H8_1 H 0.1874492886 0.0048357013 0.5543475752 H 0.1201610000 0 H1_1 H -0.2426342685 0.1403739977 0.5706759786 H 0.0677642000 0 H2_1 H -0.1706662923 0.0912931415 0.7037222243 H 0.0677642000 0 H3_1 H -0.0878117818 -0.0169480288 0.6394589386 H 0.0677642000 0 N1_1 N 0.5483028283 0.4739805315 0.6297644097 N 0.6580224000 2 C4_1 C 0.3256580209 0.6422557420 0.6598702345 C3 -0.0094750000 2 C6_1 C 0.0346167993 0.6426013232 0.6579700626 C3 -0.1201610000 2 H7_1 H -0.0264901997 0.4922640992 0.6231655700 H 0.1201610000 0 O0_1 O 0.5927823760 0.3766855897 0.6012304243 O1 -0.3770620000 2 O1_1 O 0.6547633794 0.5237400425 0.6504691629 O1 -0.3770620000 2 C5_1 C 0.1588337986 0.6999847029 0.6701798463 C3 -0.1201610000 2 H4_1 H 0.4245614437 0.6852688118 0.6662594912 H 0.1201610000 0 H6_1 H -0.0980444914 0.6867777584 0.6651693391 H 0.1201610000 0 H5_1 H 0.1248478199 0.7893234692 0.6870366610 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1314 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.9158749773 _cell_length_b 10.9190430163 _cell_length_c 13.7584222765 _cell_angle_alpha 104.0112052699 _cell_angle_beta 82.2484822479 _cell_angle_gamma 71.3021584891 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1114938166 0.6391459356 0.0856738684 S2 -0.0456008000 3 C8_0 C 0.2708454702 0.6900200523 0.1111309836 C3 0.4517458000 2 C11_0 C 0.0024860603 0.7919724532 0.0669513089 C3 0.0995224000 2 N0_0 N 0.4137196711 0.6152797207 0.1298615797 N -0.5066723000 2 C9_0 C 0.2365183253 0.8235092572 0.1077907297 C3 -0.4854364000 2 C1_0 C -0.1547241709 0.8113745427 0.0352816250 C4 -0.1639421000 3 C10_0 C 0.0837603803 0.8793314346 0.0829171958 C3 -0.1193350000 2 C2_0 C 0.4711873336 0.4871988008 0.1386338268 C3 0.4659746000 2 H0_0 H 0.4994624300 0.6604313475 0.1371402913 H 0.3325750000 0 C0_0 C 0.3459200282 0.8911440490 0.1237334490 C2 0.5043514000 1 H1_0 H -0.2462383673 0.8018750424 0.0917699253 H 0.0677642000 0 H2_0 H -0.1372972724 0.7364904000 -0.0391008364 H 0.0677642000 0 H3_0 H -0.2041593094 0.9125685257 0.0260134836 H 0.0677642000 0 H8_0 H 0.0366646452 0.9823729170 0.0787199454 H 0.1201610000 0 C3_0 C 0.6269936489 0.4366905544 0.1626342834 C3 -0.3694294000 2 C7_0 C 0.3845265370 0.3986054634 0.1250425496 C3 -0.1393062000 2 N2_0 N 0.4386627381 0.9456849217 0.1364700180 N -0.4826460000 1 N1_0 N 0.7297388383 0.5144216930 0.1752367844 N 0.6580224000 2 C4_0 C 0.6875669731 0.3059331770 0.1729799494 C3 -0.0094750000 2 C6_0 C 0.4479275493 0.2691401532 0.1334537840 C3 -0.1201610000 2 H7_0 H 0.2663276088 0.4314980338 0.1063151634 H 0.1201610000 0 O0_0 O 0.8553398210 0.4717958896 0.2067443979 O1 -0.3770620000 2 O1_0 O 0.6923062863 0.6244340655 0.1523627680 O1 -0.3770620000 2 C5_0 C 0.5996769215 0.2219664529 0.1579512202 C3 -0.1201610000 2 H4_0 H 0.8063379158 0.2721276311 0.1911897582 H 0.1201610000 0 H6_0 H 0.3799687803 0.2019845412 0.1202127725 H 0.1201610000 0 H5_0 H 0.6473497097 0.1198195979 0.1641782300 H 0.1201610000 0 H5_1 H -0.0199023221 0.8094731437 0.3388517495 H 0.1201610000 0 C5_1 C -0.1456267450 0.8757308064 0.3496118687 C3 -0.1201610000 2 C4_1 C -0.2690448227 0.8253050818 0.3536192789 C3 -0.0094750000 2 C6_1 C -0.1831043492 1.0132131800 0.3566121578 C3 -0.1201610000 2 C3_1 C -0.4308744172 0.9099849650 0.3638973463 C3 -0.3694294000 2 H4_1 H -0.2449068497 0.7191002505 0.3467384976 H 0.1201610000 0 C7_1 C -0.3414768240 1.0983245108 0.3676560066 C3 -0.1393062000 2 H6_1 H -0.0860077017 1.0531498883 0.3502876796 H 0.1201610000 0 N1_1 N -0.5501862643 0.8481200361 0.3644873090 N 0.6580224000 2 C2_1 C -0.4709069928 1.0502490785 0.3706342587 C3 0.4659746000 2 H7_1 H -0.3665917182 1.2034140263 0.3700612407 H 0.1201610000 0 O0_1 O -0.6956539236 0.9161297599 0.3653691087 O1 -0.3770620000 2 O1_1 O -0.5085575916 0.7271482161 0.3638633143 O1 -0.3770620000 2 N0_1 N -0.6277275673 1.1309463136 0.3769721034 N -0.5066723000 2 C8_1 C -0.6949458723 1.2664995529 0.3863546543 C3 0.4517458000 2 H0_1 H -0.7011240579 1.0743582695 0.3661821475 H 0.3325750000 0 S0_1 S -0.6394723970 1.3942068086 0.4540573632 S2 -0.0456008000 3 C9_1 C -0.8318607795 1.3229219873 0.3495002529 C3 -0.4854364000 2 C11_1 C -0.7953823814 1.5213138949 0.4322017931 C3 0.0995224000 2 C0_1 C -0.9048595436 1.2427719854 0.2920972490 C2 0.5043514000 1 C10_1 C -0.8870326242 1.4673972311 0.3759804754 C3 -0.1193350000 2 C1_1 C -0.8156784185 1.6660223923 0.4754549496 C4 -0.1639421000 3 N2_1 N -0.9658082552 1.1754061772 0.2454008388 N -0.4826460000 1 H8_1 H -0.9915719350 1.5272047418 0.3530509751 H 0.1201610000 0 H1_1 H -0.9327568319 1.7320274394 0.4678341832 H 0.0677642000 0 H2_1 H -0.8156279262 1.6912863006 0.5577328279 H 0.0677642000 0 H3_1 H -0.7186367432 1.6908069864 0.4358484666 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1315 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.1813490869 _cell_length_b 8.1544442742 _cell_length_c 7.6082544409 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.1844902757 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1799113587 0.7485245919 0.2617535895 S2 -0.0456008000 3 C8_0 C -0.2036430153 0.9526337108 0.2781575776 C3 0.4517458000 2 C11_0 C -0.1005363855 0.7944199498 0.1557789258 C3 0.0995224000 2 N0_0 N -0.2623966250 1.0156381545 0.3590778663 N -0.5066723000 2 C9_0 C -0.1518677098 1.0524459409 0.1991111672 C3 -0.4854364000 2 C1_0 C -0.0502857552 0.6622898328 0.1038158348 C4 -0.1639421000 3 C10_0 C -0.0939589695 0.9599100468 0.1310991938 C3 -0.1193350000 2 C2_0 C -0.3177722009 0.9431258244 0.4464511488 C3 0.4659746000 2 H0_0 H -0.2656684707 1.1424554265 0.3664404624 H 0.3325750000 0 C0_0 C -0.1563051717 1.2245830287 0.1937429752 C2 0.5043514000 1 H1_0 H -0.0708665236 0.5825241503 0.0013579021 H 0.0677642000 0 H2_0 H -0.0383749008 0.5826141414 0.2152678182 H 0.0677642000 0 H3_0 H -0.0012854081 0.7169686366 0.0535342891 H 0.0677642000 0 H8_0 H -0.0489990463 1.0170449455 0.0657571550 H 0.1201610000 0 C3_0 C -0.3701720181 1.0428920738 0.5329184911 C3 -0.3694294000 2 C7_0 C -0.3273302440 0.7714224320 0.4562544214 C3 -0.1393062000 2 N2_0 N -0.1603020832 1.3679604797 0.1908627645 N -0.4826460000 1 N1_0 N -0.3660641820 1.2181654666 0.5395301817 N 0.6580224000 2 C4_0 C -0.4288834269 0.9704377330 0.6165166296 C3 -0.0094750000 2 C6_0 C -0.3856574879 0.7029503959 0.5392038182 C3 -0.1201610000 2 H7_0 H -0.2893581905 0.6893679264 0.3938766125 H 0.1201610000 0 O0_0 O -0.3164901603 1.2917415747 0.4582770371 O1 -0.3770620000 2 O1_0 O -0.4115233333 1.2966153471 0.6258132337 O1 -0.3770620000 2 C5_0 C -0.4373874957 0.8025447619 0.6183641047 C3 -0.1201610000 2 H4_0 H -0.4674124198 1.0507273627 0.6789096112 H 0.1201610000 0 H6_0 H -0.3907945672 0.5698263371 0.5425494825 H 0.1201610000 0 H5_0 H -0.4836390810 0.7498680605 0.6825671279 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1316 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.4554713030 _cell_length_b 7.4072614454 _cell_length_c 21.1054847983 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6997234803 0.4822217728 0.6086846108 S2 -0.0456008000 3 C8_0 C -0.5933318615 0.4156641832 0.6003769100 C3 0.4517458000 2 C11_0 C -0.6844400426 0.5550974954 0.6861715080 C3 0.0995224000 2 N0_0 N -0.5555618000 0.3414274955 0.5477597487 N -0.5066723000 2 C9_0 C -0.5472764135 0.4524691081 0.6563853153 C3 -0.4854364000 2 C1_0 C -0.7597943084 0.6145431943 0.7249996678 C4 -0.1639421000 3 C10_0 C -0.6000164017 0.5332457579 0.7042368275 C3 -0.1193350000 2 C2_0 C -0.5902369344 0.2765618523 0.4924196557 C3 0.4659746000 2 H0_0 H -0.4893206085 0.3193225584 0.5494756418 H 0.3325750000 0 C0_0 C -0.4596849495 0.4052477291 0.6640336776 C2 0.5043514000 1 H1_0 H -0.8048236778 0.6994095274 0.6980788325 H 0.0677642000 0 H2_0 H -0.7365985301 0.6913520184 0.7660663798 H 0.0677642000 0 H3_0 H -0.7969917538 0.4986029776 0.7428877613 H 0.0677642000 0 H8_0 H -0.5759543430 0.5718671769 0.7507284017 H 0.1201610000 0 C3_0 C -0.5355023801 0.1910552411 0.4463646472 C3 -0.3694294000 2 C7_0 C -0.6793005370 0.2862260154 0.4777705336 C3 -0.1393062000 2 N2_0 N -0.3872984602 0.3609092304 0.6697639800 N -0.4826460000 1 N1_0 N -0.4442137683 0.1674079399 0.4554418827 N 0.6580224000 2 C4_0 C -0.5701272565 0.1211017333 0.3898148465 C3 -0.0094750000 2 C6_0 C -0.7119331182 0.2161944755 0.4219322753 C3 -0.1201610000 2 H7_0 H -0.7246950671 0.3477376967 0.5106541900 H 0.1201610000 0 O0_0 O -0.4015942919 0.0829403510 0.4151005462 O1 -0.3770620000 2 O1_0 O -0.4084409094 0.2324621697 0.5045963278 O1 -0.3770620000 2 C5_0 C -0.6574911881 0.1331007951 0.3773631146 C3 -0.1201610000 2 H4_0 H -0.5253672180 0.0573863952 0.3569517344 H 0.1201610000 0 H6_0 H -0.7810964541 0.2255058935 0.4127068676 H 0.1201610000 0 H5_0 H -0.6842496983 0.0777514300 0.3338314840 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1317 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5295678523 _cell_length_b 14.6294375860 _cell_length_c 9.8487339348 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.1942884253 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9829334370 0.1698731948 0.4750071362 S2 -0.0456008000 3 C8_0 C -0.9242447832 0.0912149458 0.5980985310 C3 0.4517458000 2 C11_0 C -0.8038734664 0.1656555458 0.3963121667 C3 0.0995224000 2 N0_0 N -1.0120282007 0.0589468107 0.7013843749 N -0.5066723000 2 C9_0 C -0.7712045828 0.0613815576 0.5751409164 C3 -0.4854364000 2 C1_0 C -0.7739525114 0.2263106844 0.2786958601 C4 -0.1639421000 3 C10_0 C -0.7050836404 0.1044136770 0.4601229050 C3 -0.1193350000 2 C2_0 C -1.1418797253 0.0942914937 0.7608067610 C3 0.4659746000 2 H0_0 H -0.9716717009 0.0009633638 0.7519818957 H 0.3325750000 0 C0_0 C -0.6903389124 -0.0023151393 0.6590001879 C2 0.5043514000 1 H1_0 H -0.7675363651 0.2982939643 0.3103032969 H 0.0677642000 0 H2_0 H -0.8658992050 0.2197329704 0.1982399222 H 0.0677642000 0 H3_0 H -0.6622388681 0.2074191679 0.2348154564 H 0.0677642000 0 H8_0 H -0.5874255968 0.0904115941 0.4265136845 H 0.1201610000 0 C3_0 C -1.2134308630 0.0461076039 0.8691009379 C3 -0.3694294000 2 C7_0 C -1.2100889750 0.1787980599 0.7222497092 C3 -0.1393062000 2 N2_0 N -0.6209320869 -0.0552212081 0.7274647781 N -0.4826460000 1 N1_0 N -1.1558009736 -0.0401450444 0.9192825952 N 0.6580224000 2 C4_0 C -1.3424940358 0.0829959592 0.9343875450 C3 -0.0094750000 2 C6_0 C -1.3372557878 0.2142182499 0.7881460354 C3 -0.1201610000 2 H7_0 H -1.1595076071 0.2191872764 0.6421790940 H 0.1201610000 0 O0_0 O -1.0263188204 -0.0705189129 0.8780145866 O1 -0.3770620000 2 O1_0 O -1.2325929669 -0.0834816918 1.0028153599 O1 -0.3770620000 2 C5_0 C -1.4043936732 0.1666324580 0.8952002429 C3 -0.1201610000 2 H4_0 H -1.3891180141 0.0452093560 1.0188726647 H 0.1201610000 0 H6_0 H -1.3813052143 0.2814418286 0.7576367113 H 0.1201610000 0 H5_0 H -1.5035622247 0.1947327039 0.9477257337 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1318 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.0926801310 _cell_length_b 7.4104220200 _cell_length_c 23.9207214210 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.5350587645 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3683834027 -0.4737192899 0.1738725148 S2 -0.0456008000 3 C8_0 C -0.2650240788 -0.4803033073 0.1436121038 C3 0.4517458000 2 C11_0 C -0.3053467834 -0.4222628149 0.2406210489 C3 0.0995224000 2 N0_0 N -0.2624326723 -0.5074387300 0.0870628575 N -0.5066723000 2 C9_0 C -0.1847930465 -0.4391305246 0.1844856027 C3 -0.4854364000 2 C1_0 C -0.3576192296 -0.4085269291 0.2897995525 C4 -0.1639421000 3 C10_0 C -0.2089491946 -0.4075050417 0.2395082747 C3 -0.1193350000 2 C2_0 C -0.3300971211 -0.5886816863 0.0470369070 C3 0.4659746000 2 H0_0 H -0.2083720830 -0.4465952661 0.0696539644 H 0.3325750000 0 C0_0 C -0.0904976214 -0.4312854305 0.1719841062 C2 0.5043514000 1 H1_0 H -0.4104743760 -0.2980291221 0.2844943979 H 0.0677642000 0 H2_0 H -0.3058925666 -0.3839013052 0.3285821174 H 0.0677642000 0 H3_0 H -0.3960502971 -0.5342157332 0.2961479559 H 0.0677642000 0 H8_0 H -0.1551302224 -0.3809257822 0.2768203847 H 0.1201610000 0 C3_0 C -0.3306143150 -0.5636776176 -0.0123500051 C3 -0.3694294000 2 C7_0 C -0.4022548440 -0.7012271386 0.0624034358 C3 -0.1393062000 2 N2_0 N -0.0122212628 -0.4250354548 0.1614645985 N -0.4826460000 1 N1_0 N -0.2586560903 -0.4594609554 -0.0334696750 N 0.6580224000 2 C4_0 C -0.4035796392 -0.6396841646 -0.0527439057 C3 -0.0094750000 2 C6_0 C -0.4728704047 -0.7755581665 0.0220513962 C3 -0.1201610000 2 H7_0 H -0.4021554277 -0.7342588123 0.1067336007 H 0.1201610000 0 O0_0 O -0.1861452665 -0.4059207231 0.0009481138 O1 -0.3770620000 2 O1_0 O -0.2683229110 -0.4235119814 -0.0849796536 O1 -0.3770620000 2 C5_0 C -0.4752755466 -0.7433998165 -0.0360661544 C3 -0.1201610000 2 H4_0 H -0.4013083118 -0.6135514590 -0.0972135083 H 0.1201610000 0 H6_0 H -0.5267993383 -0.8619077033 0.0359403215 H 0.1201610000 0 H5_0 H -0.5317882646 -0.8020642234 -0.0673897582 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1319 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 7.3410402233 _cell_length_b 20.9386398513 _cell_length_c 15.6377856195 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4997406102 0.2847287738 0.9162675040 S2 -0.0456008000 3 C8_0 C -0.5087268084 0.2648177897 0.8089659698 C3 0.4517458000 2 C11_0 C -0.5652540766 0.3632378571 0.8972517793 C3 0.0995224000 2 N0_0 N -0.4613122286 0.2073314381 0.7730912883 N -0.5066723000 2 C9_0 C -0.5616152839 0.3180403944 0.7602469846 C3 -0.4854364000 2 C1_0 C -0.5875801996 0.4094446679 0.9688716215 C4 -0.1639421000 3 C10_0 C -0.5924577199 0.3732484503 0.8118231238 C3 -0.1193350000 2 C2_0 C -0.4263493379 0.1490845347 0.8092488752 C3 0.4659746000 2 H0_0 H -0.4416719161 0.2062588306 0.7074082538 H 0.3325750000 0 C0_0 C -0.5829438575 0.3178749970 0.6706336021 C2 0.5043514000 1 H1_0 H -0.4572862984 0.4190874895 1.0009536624 H 0.0677642000 0 H2_0 H -0.6821026659 0.3905695331 1.0172393356 H 0.0677642000 0 H3_0 H -0.6413083374 0.4545660571 0.9436018437 H 0.0677642000 0 H8_0 H -0.6333996939 0.4190577863 0.7855842452 H 0.1201610000 0 C3_0 C -0.3573790624 0.0977790105 0.7579607521 C3 -0.3694294000 2 C7_0 C -0.4543744569 0.1359971893 0.8969704287 C3 -0.1393062000 2 N2_0 N -0.6016981910 0.3197765375 0.5962872540 N -0.4826460000 1 N1_0 N -0.3237337869 0.1040371246 0.6679899287 N 0.6580224000 2 C4_0 C -0.3151558829 0.0383393690 0.7949531015 C3 -0.0094750000 2 C6_0 C -0.4149802146 0.0767491053 0.9315485105 C3 -0.1201610000 2 H7_0 H -0.5110598695 0.1721353751 0.9392854926 H 0.1201610000 0 O0_0 O -0.2573388184 0.0578620321 0.6280223061 O1 -0.3770620000 2 O1_0 O -0.3624622522 0.1559582104 0.6306266188 O1 -0.3770620000 2 C5_0 C -0.3440767515 0.0272974063 0.8807765960 C3 -0.1201610000 2 H4_0 H -0.2559429508 0.0024191820 0.7532340586 H 0.1201610000 0 H6_0 H -0.4362595725 0.0696315634 0.9998036716 H 0.1201610000 0 H5_0 H -0.3111944197 -0.0189248611 0.9086127513 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1320 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3514186345 _cell_length_b 11.5660326297 _cell_length_c 16.7094894009 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.1979260534 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1527091060 0.8119159461 -0.1595154619 S2 -0.0456008000 3 C8_0 C -0.0490046986 0.9039022819 -0.0855043821 C3 0.4517458000 2 C11_0 C 0.0317978014 0.6918899066 -0.0899099544 C3 0.0995224000 2 N0_0 N -0.0621682218 1.0204618079 -0.0954888477 N -0.5066723000 2 C9_0 C -0.2031678319 0.8422756672 -0.0075346105 C3 -0.4854364000 2 C1_0 C 0.1334335066 0.5758618902 -0.1182700314 C4 -0.1639421000 3 C10_0 C -0.1551885717 0.7220984132 -0.0118599732 C3 -0.1193350000 2 C2_0 C 0.0512732872 1.0941285035 -0.1686649724 C3 0.4659746000 2 H0_0 H -0.1842817382 1.0640546233 -0.0393297886 H 0.3325750000 0 C0_0 C -0.3829736212 0.8957534593 0.0666615170 C2 0.5043514000 1 H1_0 H 0.0107441528 0.5092975549 -0.0983218375 H 0.0677642000 0 H2_0 H 0.2212609665 0.5558753880 -0.0829193758 H 0.0677642000 0 H3_0 H 0.2445625014 0.5701405363 -0.1937168636 H 0.0677642000 0 H8_0 H -0.2591360711 0.6605425855 0.0412559471 H 0.1201610000 0 C3_0 C 0.0030223675 1.2155386499 -0.1578197985 C3 -0.3694294000 2 C7_0 C 0.2162780724 1.0575426313 -0.2570302429 C3 -0.1393062000 2 N2_0 N -0.5297518211 0.9417997910 0.1285245795 N -0.4826460000 1 N1_0 N -0.1756840099 1.2622350495 -0.0766570337 N 0.6580224000 2 C4_0 C 0.1307619905 1.2940383488 -0.2290348834 C3 -0.0094750000 2 C6_0 C 0.3348597059 1.1362383600 -0.3271767503 C3 -0.1201610000 2 H7_0 H 0.2490826911 0.9657729840 -0.2712556387 H 0.1201610000 0 O0_0 O -0.2846984559 1.1974683894 -0.0068880499 O1 -0.3770620000 2 O1_0 O -0.2231096387 1.3665402445 -0.0752459705 O1 -0.3770620000 2 C5_0 C 0.2988402387 1.2557142067 -0.3123288478 C3 -0.1201610000 2 H4_0 H 0.0925266238 1.3854928117 -0.2168947940 H 0.1201610000 0 H6_0 H 0.4581846557 1.1053373863 -0.3953207392 H 0.1201610000 0 H5_0 H 0.3983346581 1.3168578160 -0.3666410268 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1321 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_2/n' _symmetry_Int_Tables_number 86 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -y+1/2,x+1/2,z+1/2 4 y+1/2,-x+1/2,z+1/2 5 -x+1/2,-y+1/2,-z+1/2 6 x+1/2,y+1/2,-z+1/2 7 y,-x,-z 8 -y,x,-z _cell_length_a 17.3805879425 _cell_length_b 17.3805879425 _cell_length_c 7.9966458629 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1158255411 -0.8689969090 0.2024256243 S2 -0.0456008000 3 C8_0 C -0.1900259626 -0.8324674769 0.0823628847 C3 0.4517458000 2 C11_0 C -0.1487271297 -0.9632610048 0.1842588214 C3 0.0995224000 2 N0_0 N -0.2035708281 -0.7571348694 0.0418687444 N -0.5066723000 2 C9_0 C -0.2384819980 -0.8924898823 0.0299815359 C3 -0.4854364000 2 C1_0 C -0.1066678616 -1.0277716747 0.2663068097 C4 -0.1639421000 3 C10_0 C -0.2142761985 -0.9659326323 0.0898960459 C3 -0.1193350000 2 C2_0 C -0.1688825320 -0.6898390165 0.0892567085 C3 0.4659746000 2 H0_0 H -0.2504986564 -0.7463306890 -0.0352282389 H 0.3325750000 0 C0_0 C -0.3045003502 -0.8789080020 -0.0677386994 C2 0.5043514000 1 H1_0 H -0.0542970428 -1.0438798530 0.1972681544 H 0.0677642000 0 H2_0 H -0.1433634381 -1.0789791613 0.2721665009 H 0.0677642000 0 H3_0 H -0.0898236515 -1.0133894539 0.3950634906 H 0.0677642000 0 H8_0 H -0.2460884493 -1.0186388989 0.0659658290 H 0.1201610000 0 C3_0 C -0.2009960303 -0.6174404546 0.0380616072 C3 -0.3694294000 2 C7_0 C -0.1016046299 -0.6869082331 0.1882839655 C3 -0.1393062000 2 N2_0 N -0.3585834635 -0.8654178997 -0.1501822088 N -0.4826460000 1 N1_0 N -0.2675433567 -0.6118768294 -0.0669541959 N 0.6580224000 2 C4_0 C -0.1678901689 -0.5477798322 0.0901413809 C3 -0.0094750000 2 C6_0 C -0.0686567724 -0.6173870477 0.2334842965 C3 -0.1201610000 2 H7_0 H -0.0741296954 -0.7396461223 0.2306595378 H 0.1201610000 0 O0_0 O -0.2995116396 -0.6730856760 -0.1187295412 O1 -0.3770620000 2 O1_0 O -0.2925516368 -0.5473174969 -0.1074957440 O1 -0.3770620000 2 C5_0 C -0.1019823984 -0.5471517384 0.1865094930 C3 -0.1201610000 2 H4_0 H -0.1955451287 -0.4942064508 0.0540168143 H 0.1201610000 0 H6_0 H -0.0162277173 -0.6181164707 0.3080600486 H 0.1201610000 0 H5_0 H -0.0777930848 -0.4922522864 0.2253501254 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1322 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.9127502636 _cell_length_b 3.9857502854 _cell_length_c 25.5543090318 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.1440657468 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4235113911 1.0959810023 -0.4973777835 S2 -0.0456008000 3 C8_0 C 0.3830975093 0.9098532998 -0.5570591146 C3 0.4517458000 2 C11_0 C 0.3645347170 1.1237363069 -0.4705457036 C3 0.0995224000 2 N0_0 N 0.4121854491 0.7990237525 -0.5933223738 N -0.5066723000 2 C9_0 C 0.3250986139 0.8761438637 -0.5565302103 C3 -0.4854364000 2 C1_0 C 0.3711208843 1.2546657136 -0.4145192729 C4 -0.1639421000 3 C10_0 C 0.3155092702 1.0026821419 -0.5072238085 C3 -0.1193350000 2 C2_0 C 0.3948615973 0.7927236114 -0.6492348189 C3 0.4659746000 2 H0_0 H 0.4530069257 0.6947512769 -0.5780222163 H 0.3325750000 0 C0_0 C 0.2819990700 0.7041516152 -0.5963918819 C2 0.5043514000 1 H1_0 H 0.3880260126 1.5120002174 -0.4095616288 H 0.0677642000 0 H2_0 H 0.4016558317 1.0994620227 -0.3838240606 H 0.0677642000 0 H3_0 H 0.3287384603 1.2493685003 -0.4057877124 H 0.0677642000 0 H8_0 H 0.2732334649 0.9956460369 -0.4991245335 H 0.1201610000 0 C3_0 C 0.4299976994 0.6283895280 -0.6787986355 C3 -0.3694294000 2 C7_0 C 0.3434732776 0.9518604087 -0.6800170882 C3 -0.1393062000 2 N2_0 N 0.2462081958 0.5552573745 -0.6286177196 N -0.4826460000 1 N1_0 N 0.4827127296 0.4549679414 -0.6520137932 N 0.6580224000 2 C4_0 C 0.4130972952 0.6244637207 -0.7361092802 C3 -0.0094750000 2 C6_0 C 0.3273047462 0.9408699975 -0.7363589719 C3 -0.1201610000 2 H7_0 H 0.3169190646 1.0901889983 -0.6590288541 H 0.1201610000 0 O0_0 O 0.5002840140 0.4539761368 -0.6001811590 O1 -0.3770620000 2 O1_0 O 0.5102724167 0.3023697908 -0.6794797608 O1 -0.3770620000 2 C5_0 C 0.3618090772 0.7755747617 -0.7648079337 C3 -0.1201610000 2 H4_0 H 0.4410911910 0.4964682436 -0.7567810930 H 0.1201610000 0 H6_0 H 0.2876212945 1.0672745442 -0.7593069489 H 0.1201610000 0 H5_0 H 0.3478484739 0.7703728564 -0.8090674111 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1323 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 13.1803543707 _cell_length_b 22.2340038670 _cell_length_c 8.3292747681 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6101480734 0.9153132282 0.2911645744 S2 -0.0456008000 3 C8_0 C 0.6209229520 0.9577470412 0.1185226678 C3 0.4517458000 2 C11_0 C 0.6147741473 0.8477185240 0.1866845944 C3 0.0995224000 2 N0_0 N 0.6231457414 1.0190466371 0.1063709752 N -0.5066723000 2 C9_0 C 0.6262783158 0.9199014293 -0.0162921106 C3 -0.4854364000 2 C1_0 C 0.6068559552 0.7894525772 0.2748081019 C4 -0.1639421000 3 C10_0 C 0.6233526218 0.8576088171 0.0252076043 C3 -0.1193350000 2 C2_0 C 0.6261361323 1.0635405814 0.2204189229 C3 0.4659746000 2 H0_0 H 0.6255675983 1.0369509074 -0.0085366365 H 0.3325750000 0 C0_0 C 0.6312544150 0.9426996665 -0.1736497952 C2 0.5043514000 1 H1_0 H 0.6675005513 0.7846379624 0.3648697647 H 0.0677642000 0 H2_0 H 0.6126686771 0.7519087172 0.1896361914 H 0.0677642000 0 H3_0 H 0.5338336533 0.7851853189 0.3377582549 H 0.0677642000 0 H8_0 H 0.6253794252 0.8217881241 -0.0636468373 H 0.1201610000 0 C3_0 C 0.6256948083 1.1256572915 0.1731418798 C3 -0.3694294000 2 C7_0 C 0.6288612013 1.0515247564 0.3865221731 C3 -0.1393062000 2 N2_0 N 0.6336335408 0.9633608429 -0.3029824431 N -0.4826460000 1 N1_0 N 0.6212201723 1.1441844977 0.0082713364 N 0.6580224000 2 C4_0 C 0.6290333717 1.1716336137 0.2891101036 C3 -0.0094750000 2 C6_0 C 0.6313712244 1.0974081081 0.4985012438 C3 -0.1201610000 2 H7_0 H 0.6291751483 1.0056978512 0.4318582762 H 0.1201610000 0 O0_0 O 0.6233139021 1.1045803876 -0.1013440347 O1 -0.3770620000 2 O1_0 O 0.6148322109 1.1986435580 -0.0247992163 O1 -0.3770620000 2 C5_0 C 0.6317553885 1.1579380328 0.4508241469 C3 -0.1201610000 2 H4_0 H 0.6301547675 1.2180880980 0.2485262033 H 0.1201610000 0 H6_0 H 0.6335277018 1.0859126136 0.6254988740 H 0.1201610000 0 H5_0 H 0.6357425223 1.1939419474 0.5391026157 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1324 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9458577355 _cell_length_b 22.0771442088 _cell_length_c 7.8367703297 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.8765788412 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6626930528 0.4683701375 0.3925243732 S2 -0.0456008000 3 C8_0 C -0.8558494902 0.4882220295 0.6049873970 C3 0.4517458000 2 C11_0 C -0.7156110708 0.3915171838 0.4281549850 C3 0.0995224000 2 N0_0 N -0.9112905175 0.5453919367 0.6765166389 N -0.5066723000 2 C9_0 C -0.9570427129 0.4362519604 0.7000119142 C3 -0.4854364000 2 C1_0 C -0.5955587589 0.3455787194 0.2853341773 C4 -0.1639421000 3 C10_0 C -0.8742346158 0.3819194321 0.5973661617 C3 -0.1193350000 2 C2_0 C -0.8349862837 0.6012313882 0.6113223140 C3 0.4659746000 2 H0_0 H -1.0323306889 0.5486368142 0.8066855889 H 0.3325750000 0 C0_0 C -1.1231225534 0.4384017474 0.8756459327 C2 0.5043514000 1 H1_0 H -0.5784600469 0.3558642891 0.1411109580 H 0.0677642000 0 H2_0 H -0.6616640926 0.3008589392 0.3297041448 H 0.0677642000 0 H3_0 H -0.4530742056 0.3439985815 0.2749928387 H 0.0677642000 0 H8_0 H -0.9313074697 0.3370366913 0.6483524566 H 0.1201610000 0 C3_0 C -0.9224604244 0.6543453358 0.7226972908 C3 -0.3694294000 2 C7_0 C -0.6703541239 0.6105715925 0.4359325544 C3 -0.1393062000 2 N2_0 N -1.2612664978 0.4404720293 1.0218697659 N -0.4826460000 1 N1_0 N -1.0882982252 0.6520415629 0.9041272414 N 0.6580224000 2 C4_0 C -0.8475485150 0.7122058625 0.6561981097 C3 -0.0094750000 2 C6_0 C -0.5987597104 0.6679763021 0.3736035706 C3 -0.1201610000 2 H7_0 H -0.5962725954 0.5721980316 0.3461799652 H 0.1201610000 0 O0_0 O -1.1506993801 0.6998596469 0.9978241085 O1 -0.3770620000 2 O1_0 O -1.1704478444 0.6017359802 0.9665194967 O1 -0.3770620000 2 C5_0 C -0.6880056584 0.7194235799 0.4833857256 C3 -0.1201610000 2 H4_0 H -0.9196241466 0.7506896746 0.7462379670 H 0.1201610000 0 H6_0 H -0.4696469335 0.6726781067 0.2389046222 H 0.1201610000 0 H5_0 H -0.6319802369 0.7644902545 0.4340843990 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1325 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2557648022 _cell_length_b 8.9134096558 _cell_length_c 19.8910562860 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.2987046431 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6825514625 0.8069934952 -0.4778368980 S2 -0.0456008000 3 C8_0 C -0.7168229584 0.6217456491 -0.4594832828 C3 0.4517458000 2 C11_0 C -0.6224007133 0.8624266733 -0.3881943981 C3 0.0995224000 2 N0_0 N -0.7656317498 0.5036134681 -0.5073149169 N -0.5066723000 2 C9_0 C -0.6880324994 0.6059207979 -0.3859150746 C3 -0.4854364000 2 C1_0 C -0.5620180241 1.0199839536 -0.3655729522 C4 -0.1639421000 3 C10_0 C -0.6329046528 0.7434766638 -0.3464578203 C3 -0.1193350000 2 C2_0 C -0.7852329483 0.4926073479 -0.5785405938 C3 0.4659746000 2 H0_0 H -0.7820430149 0.3994446669 -0.4869555224 H 0.3325750000 0 C0_0 C -0.7058854572 0.4681980393 -0.3542003764 C2 0.5043514000 1 H1_0 H -0.4299903781 1.0513471311 -0.3768808816 H 0.0677642000 0 H2_0 H -0.5240728465 1.0301904288 -0.3069163637 H 0.0677642000 0 H3_0 H -0.6810423198 1.1003067210 -0.3934588700 H 0.0677642000 0 H8_0 H -0.5932503759 0.7518475508 -0.2880835322 H 0.1201610000 0 C3_0 C -0.8213550111 0.3495660049 -0.6144143559 C3 -0.3694294000 2 C7_0 C -0.7717884852 0.6172706252 -0.6201914570 C3 -0.1393062000 2 N2_0 N -0.7208960918 0.3542876309 -0.3272656023 N -0.4826460000 1 N1_0 N -0.8390305189 0.2131682849 -0.5787973471 N 0.6580224000 2 C4_0 C -0.8396586964 0.3365285174 -0.6870427067 C3 -0.0094750000 2 C6_0 C -0.7927503143 0.6017712756 -0.6919304205 C3 -0.1201610000 2 H7_0 H -0.7489088828 0.7289190036 -0.5965443176 H 0.1201610000 0 O0_0 O -0.8637995355 0.0920685772 -0.6121506101 O1 -0.3770620000 2 O1_0 O -0.8287183383 0.2189968807 -0.5137181520 O1 -0.3770620000 2 C5_0 C -0.8274202859 0.4612879364 -0.7263350075 C3 -0.1201610000 2 H4_0 H -0.8609913400 0.2252922697 -0.7111683535 H 0.1201610000 0 H6_0 H -0.7822556725 0.7018324506 -0.7217141059 H 0.1201610000 0 H5_0 H -0.8437459393 0.4493929576 -0.7827537136 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1326 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 26.2672128762 _cell_length_b 8.4431098906 _cell_length_c 28.0574733661 _cell_angle_alpha 90.0000000000 _cell_angle_beta 50.4521816014 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6077868897 0.8022996006 -0.5246249577 S2 -0.0456008000 3 C8_0 C 0.5608634147 0.6343568338 -0.4873276630 C3 0.4517458000 2 C11_0 C 0.6740104513 0.6948777080 -0.5867499843 C3 0.0995224000 2 N0_0 N 0.4983890221 0.6251385700 -0.4317884149 N -0.5066723000 2 C9_0 C 0.5965741832 0.4990195871 -0.5222079796 C3 -0.4854364000 2 C1_0 C 0.7358039805 0.7746730676 -0.6396734044 C4 -0.1639421000 3 C10_0 C 0.6602859732 0.5363597570 -0.5786270694 C3 -0.1193350000 2 C2_0 C 0.4515338922 0.7376946310 -0.3946326854 C3 0.4659746000 2 H0_0 H 0.4797587376 0.5121933348 -0.4149721052 H 0.3325750000 0 C0_0 C 0.5719939282 0.3443765672 -0.5016892294 C2 0.5043514000 1 H1_0 H 0.7652421972 0.8188636225 -0.6270493689 H 0.0677642000 0 H2_0 H 0.7260861008 0.8753705618 -0.6576367292 H 0.0677642000 0 H3_0 H 0.7663016734 0.6894994684 -0.6774506187 H 0.0677642000 0 H8_0 H 0.6942445836 0.4478375852 -0.6126254081 H 0.1201610000 0 C3_0 C 0.3855909345 0.6903648413 -0.3430591537 C3 -0.3694294000 2 C7_0 C 0.4640739999 0.9017396341 -0.4051214231 C3 -0.1393062000 2 N2_0 N 0.5513897024 0.2161589317 -0.4835910319 N -0.4826460000 1 N1_0 N 0.3666438302 0.5278335155 -0.3266456934 N 0.6580224000 2 C4_0 C 0.3360435226 0.8045819852 -0.3061773881 C3 -0.0094750000 2 C6_0 C 0.4150430807 1.0119639691 -0.3673596389 C3 -0.1201610000 2 H7_0 H 0.5127562640 0.9459542747 -0.4434826437 H 0.1201610000 0 O0_0 O 0.4100847798 0.4202487210 -0.3564693452 O1 -0.3770620000 2 O1_0 O 0.3078412147 0.4938881678 -0.2831183815 O1 -0.3770620000 2 C5_0 C 0.3504024450 0.9642027520 -0.3174875157 C3 -0.1201610000 2 H4_0 H 0.2863811002 0.7639433936 -0.2685399496 H 0.1201610000 0 H6_0 H 0.4270962282 1.1374569908 -0.3769755737 H 0.1201610000 0 H5_0 H 0.3119507938 1.0512295806 -0.2876274512 H 0.1201610000 0 O0_1 O 0.5814009029 0.9745522195 -0.3881061839 O1 -0.3770620000 2 N1_1 N 0.6235367885 1.0840853110 -0.4187517299 N 0.6580224000 2 O1_1 O 0.6819735838 1.0534267869 -0.4640827948 O1 -0.3770620000 2 C3_1 C 0.6035918538 1.2456926896 -0.4004431854 C3 -0.3694294000 2 C2_1 C 0.5382184858 1.2894712273 -0.3466535231 C3 0.4659746000 2 C4_1 C 0.6520233907 1.3620863422 -0.4372475835 C3 -0.0094750000 2 N0_1 N 0.4913545127 1.1751296979 -0.3109290008 N -0.5066723000 2 C7_1 C 0.5261130475 1.4525541837 -0.3326983973 C3 -0.1393062000 2 C5_1 C 0.6380640396 1.5207818427 -0.4224882972 C3 -0.1201610000 2 H4_1 H 0.7009716336 1.3237284656 -0.4773197844 H 0.1201610000 0 C8_1 C 0.4281590657 1.1829625564 -0.2558809291 C3 0.4517458000 2 H0_1 H 0.5103258463 1.0629765313 -0.3285842245 H 0.3325750000 0 C6_1 C 0.5745714875 1.5650236266 -0.3694481218 C3 -0.1201610000 2 H7_1 H 0.4783135412 1.4947281991 -0.2919802886 H 0.1201610000 0 H5_1 H 0.6758740578 1.6099210683 -0.4516720535 H 0.1201610000 0 S0_1 S 0.3793258111 1.3499207749 -0.2211438082 S2 -0.0456008000 3 C9_1 C 0.3928131258 1.0486280679 -0.2199697840 C3 -0.4854364000 2 H6_1 H 0.5626071655 1.6892594233 -0.3564290019 H 0.1201610000 0 C11_1 C 0.3130574664 1.2437974669 -0.1587578264 C3 0.0995224000 2 C0_1 C 0.4172705350 0.8928463854 -0.2380145288 C2 0.5043514000 1 C10_1 C 0.3280929370 1.0861739178 -0.1647258730 C3 -0.1193350000 2 C1_1 C 0.2504672926 1.3250057935 -0.1076994536 C4 -0.1639421000 3 N2_1 N 0.4361047159 0.7624655896 -0.2534193385 N -0.4826460000 1 H8_1 H 0.2947113206 0.9982486075 -0.1299859915 H 0.1201610000 0 H1_1 H 0.2217602144 1.3621752033 -0.1219709133 H 0.0677642000 0 H2_1 H 0.2592896728 1.4300769476 -0.0908465273 H 0.0677642000 0 H3_1 H 0.2196900808 1.2441206980 -0.0683798236 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1327 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 6.1100917663 _cell_length_b 36.3176193888 _cell_length_c 5.3797065303 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5967589257 0.5896027653 0.1738666464 S2 -0.0456008000 3 C8_0 C -0.3712521084 0.6008109382 0.3523012829 C3 0.4517458000 2 C11_0 C -0.6531312655 0.5504159041 0.3487721991 C3 0.0995224000 2 N0_0 N -0.2317818987 0.6298485338 0.3187550593 N -0.5066723000 2 C9_0 C -0.3433380207 0.5748733565 0.5435372105 C3 -0.4854364000 2 C1_0 C -0.8410681110 0.5259719259 0.2864858064 C4 -0.1639421000 3 C10_0 C -0.5055201040 0.5465428702 0.5379946550 C3 -0.1193350000 2 C2_0 C -0.2263688846 0.6575249016 0.1460112337 C3 0.4659746000 2 H0_0 H -0.0989058509 0.6314930733 0.4383606935 H 0.3325750000 0 C0_0 C -0.1708051994 0.5770146714 0.7161287678 C2 0.5043514000 1 H1_0 H -0.8299432887 0.5154798363 0.0954653175 H 0.0677642000 0 H2_0 H -0.9985645645 0.5403769859 0.3013919652 H 0.0677642000 0 H3_0 H -0.8423459501 0.5024122925 0.4140240353 H 0.0677642000 0 H8_0 H -0.5127339665 0.5242167322 0.6726412716 H 0.1201610000 0 C3_0 C -0.0533069039 0.6842377320 0.1513639142 C3 -0.3694294000 2 C7_0 C -0.3855847207 0.6618576243 -0.0423497046 C3 -0.1393062000 2 N2_0 N -0.0245136833 0.5791230799 0.8563012631 N -0.4826460000 1 N1_0 N 0.1182882143 0.6837321711 0.3335650782 N 0.6580224000 2 C4_0 C -0.0438439908 0.7126524588 -0.0252676395 C3 -0.0094750000 2 C6_0 C -0.3724061474 0.6899220546 -0.2159193971 C3 -0.1201610000 2 H7_0 H -0.5228168127 0.6428926563 -0.0549078253 H 0.1201610000 0 O0_0 O 0.1271749003 0.6576408322 0.4898135962 O1 -0.3770620000 2 O1_0 O 0.2570162411 0.7089931183 0.3343576100 O1 -0.3770620000 2 C5_0 C -0.2001001556 0.7155189172 -0.2097211721 C3 -0.1201610000 2 H4_0 H 0.0906292317 0.7321183053 -0.0113658624 H 0.1201610000 0 H6_0 H -0.4991445386 0.6919547127 -0.3580344632 H 0.1201610000 0 H5_0 H -0.1900745550 0.7374093990 -0.3480213147 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1328 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4741343379 _cell_length_b 8.1358590745 _cell_length_c 11.1923260772 _cell_angle_alpha 81.1657634304 _cell_angle_beta 101.5008126631 _cell_angle_gamma 68.5741775761 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5214742689 0.7875130544 0.2325302221 S2 -0.0456008000 3 C8_0 C 0.4591034848 0.6118986855 0.1989994815 C3 0.4517458000 2 C11_0 C 0.6658512205 0.6626685593 0.3845359741 C3 0.0995224000 2 N0_0 N 0.3424662591 0.6109185555 0.0880895040 N -0.5066723000 2 C9_0 C 0.5467241956 0.4614901911 0.3041630968 C3 -0.4854364000 2 C1_0 C 0.7716752218 0.7421089654 0.4699762009 C4 -0.1639421000 3 C10_0 C 0.6638620175 0.4933309045 0.4080301478 C3 -0.1193350000 2 C2_0 C 0.2325513064 0.7437111134 -0.0209426602 C3 0.4659746000 2 H0_0 H 0.3233195424 0.4915553867 0.0842687952 H 0.3325750000 0 C0_0 C 0.5208262836 0.2985026631 0.3042302768 C2 0.5043514000 1 H1_0 H 0.8625666395 0.7975510012 0.4251276181 H 0.0677642000 0 H2_0 H 0.8695308826 0.6362540741 0.5557160981 H 0.0677642000 0 H3_0 H 0.6658121684 0.8546166336 0.4970447481 H 0.0677642000 0 H8_0 H 0.7433052081 0.3928780022 0.4976118965 H 0.1201610000 0 C3_0 C 0.1115584543 0.7064486988 -0.1210098720 C3 -0.3694294000 2 C7_0 C 0.2271674663 0.9214725822 -0.0412469573 C3 -0.1393062000 2 N2_0 N 0.4978264467 0.1638724815 0.3025392175 N -0.4826460000 1 N1_0 N 0.1071896678 0.5307992469 -0.1155668839 N 0.6580224000 2 C4_0 C -0.0113621057 0.8437470373 -0.2304544288 C3 -0.0094750000 2 C6_0 C 0.1064056298 1.0544003342 -0.1501903091 C3 -0.1201610000 2 H7_0 H 0.3162295395 0.9580990920 0.0304699983 H 0.1201610000 0 O0_0 O 0.2122837647 0.4013977146 -0.0182866165 O1 -0.3770620000 2 O1_0 O 0.0008075723 0.5070418475 -0.2065467328 O1 -0.3770620000 2 C5_0 C -0.0149871778 1.0164806774 -0.2453899807 C3 -0.1201610000 2 H4_0 H -0.1053630064 0.8097587142 -0.3008221117 H 0.1201610000 0 H6_0 H 0.1037470389 1.1907392589 -0.1600105503 H 0.1201610000 0 H5_0 H -0.1134281833 1.1224576023 -0.3297755445 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1329 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9035272683 _cell_length_b 23.0494153081 _cell_length_c 13.2957890774 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.4512505638 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1647911176 -0.2484839913 0.2506428867 S2 -0.0456008000 3 C8_0 C -0.1856360318 -0.3035907220 0.3381632691 C3 0.4517458000 2 C11_0 C -0.2889713067 -0.1957755522 0.3315246752 C3 0.0995224000 2 N0_0 N -0.0838103359 -0.3601063080 0.3269046419 N -0.5066723000 2 C9_0 C -0.2863210825 -0.2812427250 0.4271995063 C3 -0.4854364000 2 C1_0 C -0.3382300305 -0.1344547327 0.2968779413 C4 -0.1639421000 3 C10_0 C -0.3407981813 -0.2198505555 0.4222048284 C3 -0.1193350000 2 C2_0 C -0.0714157540 -0.3912847584 0.2393870207 C3 0.4659746000 2 H0_0 H 0.0197530079 -0.3827713316 0.3913604648 H 0.3325750000 0 C0_0 C -0.3433531280 -0.3160234999 0.5104715540 C2 0.5043514000 1 H1_0 H -0.4238727927 -0.1081293523 0.3572739260 H 0.0677642000 0 H2_0 H -0.5332978030 -0.1312009470 0.2284349910 H 0.0677642000 0 H3_0 H -0.0985830553 -0.1154065044 0.2776199210 H 0.0677642000 0 H8_0 H -0.4272362618 -0.1950616564 0.4834562535 H 0.1201610000 0 C3_0 C 0.1087633028 -0.4455027221 0.2418867972 C3 -0.3694294000 2 C7_0 C -0.2402515233 -0.3725816124 0.1435826106 C3 -0.1393062000 2 N2_0 N -0.4024047706 -0.3443514774 0.5790056007 N -0.4826460000 1 N1_0 N 0.3037164367 -0.4677263016 0.3337875193 N 0.6580224000 2 C4_0 C 0.1063855928 -0.4789278799 0.1534962597 C3 -0.0094750000 2 C6_0 C -0.2412879767 -0.4064140660 0.0574262792 C3 -0.1201610000 2 H7_0 H -0.3871337606 -0.3322840597 0.1386382854 H 0.1201610000 0 O0_0 O 0.5050673392 -0.5091981526 0.3285920740 O1 -0.3770620000 2 O1_0 O 0.2706091968 -0.4442586079 0.4179014996 O1 -0.3770620000 2 C5_0 C -0.0696817656 -0.4600180052 0.0616357465 C3 -0.1201610000 2 H4_0 H 0.2459915434 -0.5199163343 0.1592941976 H 0.1201610000 0 H6_0 H -0.3853986647 -0.3915360747 -0.0144055164 H 0.1201610000 0 H5_0 H -0.0791797497 -0.4867763069 -0.0059751956 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1330 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_1 2_1 2' _symmetry_Int_Tables_number 92 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -y+1/2,x+1/2,z+1/4 4 y+1/2,-x+1/2,z+3/4 5 -x+1/2,y+1/2,-z+1/4 6 x+1/2,-y+1/2,-z+3/4 7 y,x,-z 8 -y,-x,-z+1/2 _cell_length_a 5.7844802390 _cell_length_b 5.7844802390 _cell_length_c 71.1955350601 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6187692277 0.8332372287 -0.4547931673 S2 -0.0456008000 3 C8_0 C -0.3925889059 0.6531785020 -0.4486279717 C3 0.4517458000 2 C11_0 C -0.7044572751 0.6552619078 -0.4732842551 C3 0.0995224000 2 N0_0 N -0.2350924185 0.6839146395 -0.4345123035 N -0.5066723000 2 C9_0 C -0.3849914651 0.4615162079 -0.4607153728 C3 -0.4854364000 2 C1_0 C -0.9020373993 0.7185338989 -0.4857628275 C4 -0.1639421000 3 C10_0 C -0.5648314637 0.4651800505 -0.4744018307 C3 -0.1193350000 2 C2_0 C -0.2140957592 0.8461746322 -0.4206521357 C3 0.4659746000 2 H0_0 H -0.1028525907 0.5628359068 -0.4336734464 H 0.3325750000 0 C0_0 C -0.2098972913 0.2930484645 -0.4598947439 C2 0.5043514000 1 H1_0 H -1.0470181183 0.7923970799 -0.4778789512 H 0.0677642000 0 H2_0 H -0.9635736792 0.5641915490 -0.4932229775 H 0.0677642000 0 H3_0 H -0.8510286232 0.8470942148 -0.4963915940 H 0.0677642000 0 H8_0 H -0.5888543162 0.3276256135 -0.4846012696 H 0.1201610000 0 C3_0 C -0.0239707303 0.8333087740 -0.4077192252 C3 -0.3694294000 2 C7_0 C -0.3721623060 1.0296072292 -0.4180087860 C3 -0.1393062000 2 N2_0 N -0.0597233401 0.1572255433 -0.4594259399 N -0.4826460000 1 N1_0 N 0.1465775785 0.6539521700 -0.4084665242 N 0.6580224000 2 C4_0 C 0.0027780031 0.9988932437 -0.3934318070 C3 -0.0094750000 2 C6_0 C -0.3439994973 1.1896270397 -0.4037404869 C3 -0.1201610000 2 H7_0 H -0.5209817327 1.0474012474 -0.4272375624 H 0.1201610000 0 O0_0 O 0.3055395527 0.6521219284 -0.3965912507 O1 -0.3770620000 2 O1_0 O 0.1354704286 0.5005091230 -0.4211550539 O1 -0.3770620000 2 C5_0 C -0.1551672966 1.1758312645 -0.3913477752 C3 -0.1201610000 2 H4_0 H 0.1498536471 0.9828608525 -0.3840265832 H 0.1201610000 0 H6_0 H -0.4708808428 1.3280095619 -0.4022811589 H 0.1201610000 0 H5_0 H -0.1327467954 1.3022967621 -0.3801639467 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1331 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.5215378519 _cell_length_b 17.2198395611 _cell_length_c 7.5422663193 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.4394855432 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2786893034 0.4282568688 -0.9649987602 S2 -0.0456008000 3 C8_0 C -0.1965561699 0.3440728691 -0.8703521095 C3 0.4517458000 2 C11_0 C -0.1467369457 0.4877426395 -0.8390126009 C3 0.0995224000 2 N0_0 N -0.2419545981 0.2691319004 -0.9072965698 N -0.5066723000 2 C9_0 C -0.0699020943 0.3627353162 -0.7435727013 C3 -0.4854364000 2 C1_0 C -0.1580839374 0.5736368902 -0.8626392479 C4 -0.1639421000 3 C10_0 C -0.0428696069 0.4443724893 -0.7286158575 C3 -0.1193350000 2 C2_0 C -0.3657915198 0.2383165921 -1.0095132224 C3 0.4659746000 2 H0_0 H -0.1726065618 0.2256052270 -0.8462711507 H 0.3325750000 0 C0_0 C 0.0150074501 0.3061584074 -0.6348917448 C2 0.5043514000 1 H1_0 H -0.2704844875 0.5927150775 -0.9022980979 H 0.0677642000 0 H2_0 H -0.1022668834 0.5941492735 -0.9671219852 H 0.0677642000 0 H3_0 H -0.1077344335 0.6030775368 -0.7361618865 H 0.0677642000 0 H8_0 H 0.0511317134 0.4696487782 -0.6391044905 H 0.1201610000 0 C3_0 C -0.3852554089 0.1556082470 -1.0211433607 C3 -0.3694294000 2 C7_0 C -0.4799202922 0.2841307965 -1.1069109323 C3 -0.1393062000 2 N2_0 N 0.0827730880 0.2591950503 -0.5412929334 N -0.4826460000 1 N1_0 N -0.2772687752 0.1021583049 -0.9328562966 N 0.6580224000 2 C4_0 C -0.5137739882 0.1230765495 -1.1207258738 C3 -0.0094750000 2 C6_0 C -0.6049412338 0.2509348321 -1.2051697499 C3 -0.1201610000 2 H7_0 H -0.4707045233 0.3470511509 -1.1029814760 H 0.1201610000 0 O0_0 O -0.1627653726 0.1281726906 -0.8320108283 O1 -0.3770620000 2 O1_0 O -0.2973864662 0.0309232453 -0.9549646277 O1 -0.3770620000 2 C5_0 C -0.6233364348 0.1699882729 -1.2114034246 C3 -0.1201610000 2 H4_0 H -0.5242577319 0.0601969733 -1.1219964997 H 0.1201610000 0 H6_0 H -0.6910489810 0.2877362730 -1.2787503793 H 0.1201610000 0 H5_0 H -0.7232384283 0.1450489462 -1.2871902477 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1332 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 7.8314294497 _cell_length_b 3.9621610062 _cell_length_c 19.3606848252 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0593723229 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7312375582 0.7020551888 0.8153235376 S2 -0.0456008000 3 C8_0 C -0.5215889511 0.5584301867 0.8296045319 C3 0.4517458000 2 C11_0 C -0.7583040292 0.5600085078 0.7296703283 C3 0.0995224000 2 N0_0 N -0.4049295424 0.6038904828 0.8876788404 N -0.5066723000 2 C9_0 C -0.4774823345 0.3933602282 0.7700996437 C3 -0.4854364000 2 C1_0 C -0.9215201985 0.6253341291 0.6836779773 C4 -0.1639421000 3 C10_0 C -0.6134830168 0.3993605556 0.7138204416 C3 -0.1193350000 2 C2_0 C -0.4162689653 0.7642269887 0.9495355881 C3 0.4659746000 2 H0_0 H -0.2794987328 0.5280550955 0.8838389717 H 0.3325750000 0 C0_0 C -0.3159996637 0.2392642214 0.7685746260 C2 0.5043514000 1 H1_0 H -0.9469535450 0.8974196810 0.6789218729 H 0.0677642000 0 H2_0 H -1.0322701732 0.5106700297 0.7044886604 H 0.0677642000 0 H3_0 H -0.9120453886 0.5212453240 0.6317437702 H 0.0677642000 0 H8_0 H -0.6032902069 0.2863551850 0.6632998045 H 0.1201610000 0 C3_0 C -0.2638690842 0.8201152068 0.9973912728 C3 -0.3694294000 2 C7_0 C -0.5731795989 0.8814333986 0.9698878358 C3 -0.1393062000 2 N2_0 N -0.1813622158 0.1087687195 0.7696435257 N -0.4826460000 1 N1_0 N -0.0963244969 0.7100215554 0.9839209834 N 0.6580224000 2 C4_0 C -0.2728886460 0.9855575276 1.0609638968 C3 -0.0094750000 2 C6_0 C -0.5785785226 1.0473712548 1.0325055315 C3 -0.1201610000 2 H7_0 H -0.6938697044 0.8343655569 0.9371395561 H 0.1201610000 0 O0_0 O -0.0815741530 0.5358811818 0.9301722592 O1 -0.3770620000 2 O1_0 O 0.0317286047 0.7862709477 1.0258651058 O1 -0.3770620000 2 C5_0 C -0.4280966370 1.1006641375 1.0787100376 C3 -0.1201610000 2 H4_0 H -0.1540313108 1.0191348303 1.0955504154 H 0.1201610000 0 H6_0 H -0.7030066251 1.1327407087 1.0455240627 H 0.1201610000 0 H5_0 H -0.4328504583 1.2296229169 1.1280841961 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1333 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 25.7867818272 _cell_length_b 45.8325103972 _cell_length_c 3.9883316251 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0724148380 0.5226744042 -1.4685930152 S2 -0.0456008000 3 C8_0 C -0.1297455483 0.5421819312 -1.4881430709 C3 0.4517458000 2 C11_0 C -0.0995760798 0.4919988290 -1.6575088485 C3 0.0995224000 2 N0_0 N -0.1364503980 0.5710646566 -1.4106544532 N -0.5066723000 2 C9_0 C -0.1687140625 0.5248750672 -1.6321586316 C3 -0.4854364000 2 C1_0 C -0.0666666438 0.4660059168 -1.7290184189 C4 -0.1639421000 3 C10_0 C -0.1508119076 0.4965220743 -1.7276301948 C3 -0.1193350000 2 C2_0 C -0.1035988400 0.5910016910 -1.2665271414 C3 0.4659746000 2 H0_0 H -0.1681418190 0.5813571223 -1.5189613058 H 0.3325750000 0 C0_0 C -0.2193480297 0.5355748647 -1.6859533593 C2 0.5043514000 1 H1_0 H -0.0895262930 0.4495019179 -1.8620202822 H 0.0677642000 0 H2_0 H -0.0514824370 0.4557672163 -1.5003193870 H 0.0677642000 0 H3_0 H -0.0333074819 0.4717354775 -1.8884157367 H 0.0677642000 0 H8_0 H -0.1755543976 0.4803547594 -1.8478527745 H 0.1201610000 0 C3_0 C -0.1137960965 0.6216315908 -1.2965121569 C3 -0.3694294000 2 C7_0 C -0.0591006377 0.5828855992 -1.0831722971 C3 -0.1393062000 2 N2_0 N -0.2609492083 0.5451853113 -1.7287461390 N -0.4826460000 1 N1_0 N -0.1559491686 0.6327245633 -1.4918257599 N 0.6580224000 2 C4_0 C -0.0806757437 0.6422853003 -1.1478269460 C3 -0.0094750000 2 C6_0 C -0.0273560780 0.6035446892 -0.9342091570 C3 -0.1201610000 2 H7_0 H -0.0506921513 0.5598575354 -1.0459330767 H 0.1201610000 0 O0_0 O -0.1608948519 0.6595645184 -1.5292585461 O1 -0.3770620000 2 O1_0 O -0.1873892448 0.6150703751 -1.6291715187 O1 -0.3770620000 2 C5_0 C -0.0379590666 0.6334826116 -0.9653965000 C3 -0.1201610000 2 H4_0 H -0.0891617035 0.6652889424 -1.1839314728 H 0.1201610000 0 H6_0 H 0.0058836945 0.5964323936 -0.7863751741 H 0.1201610000 0 H5_0 H -0.0131589302 0.6496280936 -0.8460201612 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1334 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5656715450 _cell_length_b 8.2378155148 _cell_length_c 10.0995126702 _cell_angle_alpha 94.4967511509 _cell_angle_beta 103.5285294323 _cell_angle_gamma 61.0817730655 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7628930332 0.8594216010 0.9653247553 S2 -0.0456008000 3 C8_0 C 0.7003612161 1.0903844764 0.9418528280 C3 0.4517458000 2 C11_0 C 0.9052737084 0.8394212465 1.1245816210 C3 0.0995224000 2 N0_0 N 0.5945562913 1.2025872755 0.8275854363 N -0.5066723000 2 C9_0 C 0.7856524839 1.1497073043 1.0562230044 C3 -0.4854364000 2 C1_0 C 1.0113861438 0.6602938897 1.2054614865 C4 -0.1639421000 3 C10_0 C 0.9014996388 1.0051145821 1.1581977049 C3 -0.1193350000 2 C2_0 C 0.4734755098 1.1892633054 0.7178759602 C3 0.4659746000 2 H0_0 H 0.5916001279 1.3296813832 0.8256081310 H 0.3325750000 0 C0_0 C 0.7618908309 1.3313197498 1.0637554823 C2 0.5043514000 1 H1_0 H 1.0927860369 0.6786375882 1.3009520880 H 0.0677642000 0 H2_0 H 1.1054887718 0.5500812347 1.1502247116 H 0.0677642000 0 H3_0 H 0.9206725830 0.6127196994 1.2287006384 H 0.0677642000 0 H8_0 H 0.9794191534 1.0242791232 1.2540449004 H 0.1201610000 0 C3_0 C 0.3678584179 1.3386552858 0.6167797070 C3 -0.3694294000 2 C7_0 C 0.4426340116 1.0344212711 0.6980093871 C3 -0.1393062000 2 N2_0 N 0.7411607813 1.4828407895 1.0661286580 N -0.4826460000 1 N1_0 N 0.3837077940 1.5048523617 0.6243178219 N 0.6580224000 2 C4_0 C 0.2397006592 1.3288949984 0.5051268580 C3 -0.0094750000 2 C6_0 C 0.3163881220 1.0272218656 0.5869848063 C3 -0.1201610000 2 H7_0 H 0.5171366052 0.9179101245 0.7719492441 H 0.1201610000 0 O0_0 O 0.5022187260 1.5193650518 0.7188319364 O1 -0.3770620000 2 O1_0 O 0.2792667239 1.6336079124 0.5368332245 O1 -0.3770620000 2 C5_0 C 0.2133648349 1.1752747618 0.4896819575 C3 -0.1201610000 2 H4_0 H 0.1628419546 1.4458512371 0.4319759806 H 0.1201610000 0 H6_0 H 0.2986730643 0.9039413596 0.5764774173 H 0.1201610000 0 H5_0 H 0.1128565769 1.1705035684 0.4028654299 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1335 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 37.7323799191 _cell_length_b 3.9688768368 _cell_length_c 16.3180267927 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.5804929887 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3880671936 0.2433242244 -0.6612318497 S2 -0.0456008000 3 C8_0 C -0.3986761340 0.3969075280 -0.7504200228 C3 0.4517458000 2 C11_0 C -0.4323739236 0.0848845311 -0.6171283545 C3 0.0995224000 2 N0_0 N -0.3753782961 0.5573452676 -0.8197124368 N -0.5066723000 2 C9_0 C -0.4357000665 0.3272005100 -0.7451579486 C3 -0.4854364000 2 C1_0 C -0.4425395734 -0.0825119534 -0.5319621157 C4 -0.1639421000 3 C10_0 C -0.4542643379 0.1475390196 -0.6695263228 C3 -0.1193350000 2 C2_0 C -0.3404330998 0.6818529090 -0.8341713494 C3 0.4659746000 2 H0_0 H -0.3855679796 0.6001327690 -0.8715244661 H 0.3325750000 0 C0_0 C -0.4524238948 0.4467057170 -0.8065559138 C2 0.5043514000 1 H1_0 H -0.4672273096 -0.2381373653 -0.5252084962 H 0.0677642000 0 H2_0 H -0.4487623537 0.1029442140 -0.4797449671 H 0.0677642000 0 H3_0 H -0.4203953699 -0.2450865810 -0.5231972003 H 0.0677642000 0 H8_0 H -0.4829849607 0.0687008481 -0.6546915767 H 0.1201610000 0 C3_0 C -0.3216880691 0.8308175898 -0.9151394978 C3 -0.3694294000 2 C7_0 C -0.3209117125 0.6781861578 -0.7716513247 C3 -0.1393062000 2 N2_0 N -0.4658355855 0.5576308540 -0.8572664455 N -0.4826460000 1 N1_0 N -0.3385354751 0.8691606533 -0.9831854511 N 0.6580224000 2 C4_0 C -0.2853635886 0.9518688355 -0.9310117515 C3 -0.0094750000 2 C6_0 C -0.2854142944 0.8035265645 -0.7886388569 C3 -0.1201610000 2 H7_0 H -0.3342586652 0.5818109238 -0.7080463725 H 0.1201610000 0 O0_0 O -0.3207596352 1.0037916855 -1.0517139192 O1 -0.3770620000 2 O1_0 O -0.3713803855 0.7666759762 -0.9720200718 O1 -0.3770620000 2 C5_0 C -0.2669110990 0.9368140489 -0.8692015019 C3 -0.1201610000 2 H4_0 H -0.2725433566 1.0554200189 -0.9940388673 H 0.1201610000 0 H6_0 H -0.2719687103 0.8014242741 -0.7376719332 H 0.1201610000 0 H5_0 H -0.2386254866 1.0288070982 -0.8828902705 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1336 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2530302641 _cell_length_b 14.2786583622 _cell_length_c 11.2982976664 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.0036539206 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4570237286 0.3430020254 0.4779660318 S2 -0.0456008000 3 C8_0 C -1.2405857129 0.3756767210 0.4445912496 C3 0.4517458000 2 C11_0 C -1.4787355206 0.2756118586 0.6120120730 C3 0.0995224000 2 N0_0 N -1.1302509997 0.4318264444 0.3446539878 N -0.5066723000 2 C9_0 C -1.1890483385 0.3360195078 0.5371938658 C3 -0.4854364000 2 C1_0 C -1.6436728720 0.2195380463 0.6844149811 C4 -0.1639421000 3 C10_0 C -1.3265575772 0.2801850717 0.6317607793 C3 -0.1193350000 2 C2_0 C -1.1606515414 0.4866736551 0.2564527545 C3 0.4659746000 2 H0_0 H -1.0013874646 0.4414571936 0.3365642764 H 0.3325750000 0 C0_0 C -1.0182686937 0.3481965333 0.5342257382 C2 0.5043514000 1 H1_0 H -1.6614046328 0.2071237975 0.7849961674 H 0.0677642000 0 H2_0 H -1.6346249626 0.1505726272 0.6385383725 H 0.0677642000 0 H3_0 H -1.7637538713 0.2550818825 0.6882143493 H 0.0677642000 0 H8_0 H -1.3115765148 0.2453701848 0.7122161858 H 0.1201610000 0 C3_0 C -1.0228958796 0.5483216834 0.1718758289 C3 -0.3694294000 2 C7_0 C -1.3239440682 0.4875765201 0.2439837844 C3 -0.1393062000 2 N2_0 N -0.8750306095 0.3564721318 0.5308063957 N -0.4826460000 1 N1_0 N -0.8496966238 0.5538923324 0.1721655950 N 0.6580224000 2 C4_0 C -1.0527568976 0.6071556920 0.0835427931 C3 -0.0094750000 2 C6_0 C -1.3505811505 0.5457612919 0.1556949333 C3 -0.1201610000 2 H7_0 H -1.4337307399 0.4428776952 0.3058740022 H 0.1201610000 0 O0_0 O -0.7403989398 0.6133904401 0.1028338619 O1 -0.3770620000 2 O1_0 O -0.8094530444 0.4972394092 0.2424838406 O1 -0.3770620000 2 C5_0 C -1.2147242532 0.6063847354 0.0748933177 C3 -0.1201610000 2 H4_0 H -0.9433971329 0.6524230341 0.0224466001 H 0.1201610000 0 H6_0 H -1.4797664117 0.5446300702 0.1508772902 H 0.1201610000 0 H5_0 H -1.2363551174 0.6528959476 0.0066430436 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1337 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.8305963300 _cell_length_b 6.7199837812 _cell_length_c 36.3449576756 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.2967826653 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5653907081 0.0529080189 -0.8395572092 S2 -0.0456008000 3 C8_0 C -0.3371384794 -0.1355560265 -0.8516903285 C3 0.4517458000 2 C11_0 C -0.6821082448 -0.0703909832 -0.7999545087 C3 0.0995224000 2 N0_0 N -0.1576163458 -0.1404296754 -0.8815407900 N -0.5066723000 2 C9_0 C -0.3542996715 -0.2901183896 -0.8256992776 C3 -0.4854364000 2 C1_0 C -0.8917858204 0.0241344410 -0.7745937093 C4 -0.1639421000 3 C10_0 C -0.5512736050 -0.2497892517 -0.7965546105 C3 -0.1193350000 2 C2_0 C -0.1004077793 -0.0057094317 -0.9090770214 C3 0.4659746000 2 H0_0 H -0.0289035949 -0.2637240405 -0.8838732517 H 0.3325750000 0 C0_0 C -0.1828050930 -0.4593835053 -0.8278331059 C2 0.5043514000 1 H1_0 H -1.0920987450 0.0443279363 -0.7876518000 H 0.0677642000 0 H2_0 H -0.8236583397 0.1721108248 -0.7657580139 H 0.0677642000 0 H3_0 H -0.9223890740 -0.0683412587 -0.7499517948 H 0.0677642000 0 H8_0 H -0.5934834880 -0.3522820082 -0.7739096496 H 0.1201610000 0 C3_0 C 0.1143174018 -0.0469238081 -0.9361915799 C3 -0.3694294000 2 C7_0 C -0.2443130350 0.1758814120 -0.9127446451 C3 -0.1393062000 2 N2_0 N -0.0346543847 -0.5973503372 -0.8297139917 N -0.4826460000 1 N1_0 N 0.2784481182 -0.2245664499 -0.9358429107 N 0.6580224000 2 C4_0 C 0.1766338482 0.0903821221 -0.9643859504 C3 -0.0094750000 2 C6_0 C -0.1802007452 0.3085702534 -0.9408313160 C3 -0.1201610000 2 H7_0 H -0.4106109365 0.2148696972 -0.8932879016 H 0.1201610000 0 O0_0 O 0.2390177811 -0.3513434747 -0.9102969000 O1 -0.3770620000 2 O1_0 O 0.4597656840 -0.2515793770 -0.9605195045 O1 -0.3770620000 2 C5_0 C 0.0328958488 0.2670290845 -0.9667901243 C3 -0.1201610000 2 H4_0 H 0.3418272045 0.0550679652 -0.9841700752 H 0.1201610000 0 H6_0 H -0.2997237216 0.4458175573 -0.9425729012 H 0.1201610000 0 H5_0 H 0.0885099874 0.3717018467 -0.9886022011 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1338 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1887558321 _cell_length_b 21.9966652894 _cell_length_c 6.7353840142 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.7688113329 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6742665211 0.0378939840 -0.7369183865 S2 -0.0456008000 3 C8_0 C -0.8766931909 0.0173151278 -0.7453681688 C3 0.4517458000 2 C11_0 C -0.7234143571 0.1143387550 -0.7006470069 C3 0.0995224000 2 N0_0 N -0.9381994506 -0.0398039165 -0.7718302522 N -0.5066723000 2 C9_0 C -0.9789359475 0.0687025002 -0.7214602373 C3 -0.4854364000 2 C1_0 C -0.5947165728 0.1605903678 -0.6736926183 C4 -0.1639421000 3 C10_0 C -0.8891491846 0.1232389776 -0.6965948285 C3 -0.1193350000 2 C2_0 C -0.8653031939 -0.0956978581 -0.7933926364 C3 0.4659746000 2 H0_0 H -1.0645408925 -0.0431714001 -0.7737310377 H 0.3325750000 0 C0_0 C -1.1506309485 0.0652473356 -0.7203271887 C2 0.5043514000 1 H1_0 H -0.4962969978 0.1600062003 -0.7979919628 H 0.0677642000 0 H2_0 H -0.5372860898 0.1520177032 -0.5362400618 H 0.0677642000 0 H3_0 H -0.6512365934 0.2058416133 -0.6639648034 H 0.0677642000 0 H8_0 H -0.9466999899 0.1676730072 -0.6773392333 H 0.1201610000 0 C3_0 C -0.9635044142 -0.1485362825 -0.8203885699 C3 -0.3694294000 2 C7_0 C -0.6945082578 -0.1051799974 -0.7922913861 C3 -0.1393062000 2 N2_0 N -1.2933555788 0.0611694539 -0.7195795146 N -0.4826460000 1 N1_0 N -1.1387948279 -0.1464081379 -0.8168386682 N 0.6580224000 2 C4_0 C -0.8899713018 -0.2059953300 -0.8514176670 C3 -0.0094750000 2 C6_0 C -0.6252433022 -0.1623208457 -0.8202851434 C3 -0.1201610000 2 H7_0 H -0.6139178296 -0.0670783392 -0.7700551003 H 0.1201610000 0 O0_0 O -1.2127146273 -0.0959352696 -0.7937275547 O1 -0.3770620000 2 O1_0 O -1.2160921329 -0.1946972967 -0.8352825012 O1 -0.3770620000 2 C5_0 C -0.7227303520 -0.2133265170 -0.8520416721 C3 -0.1201610000 2 H4_0 H -0.9703167046 -0.2439335489 -0.8756572266 H 0.1201610000 0 H6_0 H -0.4926785994 -0.1672254462 -0.8199115427 H 0.1201610000 0 H5_0 H -0.6673999340 -0.2580337535 -0.8771128255 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1339 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1584680875 _cell_length_b 8.5241032390 _cell_length_c 18.0626056870 _cell_angle_alpha 88.1475524114 _cell_angle_beta 79.9902293155 _cell_angle_gamma 72.2228437530 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2094260194 0.8657297538 0.3350241696 S2 -0.0456008000 3 C8_0 C 0.1630904350 0.8324437197 0.4300306436 C3 0.4517458000 2 C11_0 C 0.3726333119 0.9513619512 0.3452841312 C3 0.0995224000 2 N0_0 N 0.0367091293 0.7693410137 0.4669530367 N -0.5066723000 2 C9_0 C 0.2748617375 0.8837604278 0.4679864573 C3 -0.4854364000 2 C1_0 C 0.4699606415 1.0140710726 0.2793872413 C4 -0.1639421000 3 C10_0 C 0.3921590221 0.9507015763 0.4189057708 C3 -0.1193350000 2 C2_0 C -0.0822433300 0.7091064833 0.4422922003 C3 0.4659746000 2 H0_0 H 0.0263281871 0.7616010272 0.5250549870 H 0.3325750000 0 C0_0 C 0.2670283932 0.8707882207 0.5463486251 C2 0.5043514000 1 H1_0 H 0.5401240650 1.0907249761 0.2995699991 H 0.0677642000 0 H2_0 H 0.3822251629 1.0881982876 0.2429876623 H 0.0677642000 0 H3_0 H 0.5680238873 0.9133123669 0.2447114162 H 0.0677642000 0 H8_0 H 0.4886351246 0.9973329622 0.4373256505 H 0.1201610000 0 C3_0 C -0.1961162922 0.6439253692 0.4952327899 C3 -0.3694294000 2 C7_0 C -0.0989572872 0.7044212298 0.3659171857 C3 -0.1393062000 2 N2_0 N 0.2585436240 0.8604104188 0.6116906368 N -0.4826460000 1 N1_0 N -0.1965264457 0.6433960337 0.5748610236 N 0.6580224000 2 C4_0 C -0.3115934444 0.5723980258 0.4705649491 C3 -0.0094750000 2 C6_0 C -0.2152575946 0.6348626144 0.3432896574 C3 -0.1201610000 2 H7_0 H -0.0200475469 0.7560346147 0.3232798074 H 0.1201610000 0 O0_0 O -0.0912086529 0.7013160793 0.6003176244 O1 -0.3770620000 2 O1_0 O -0.3002023461 0.5857497707 0.6174801593 O1 -0.3770620000 2 C5_0 C -0.3213873280 0.5657805326 0.3953183481 C3 -0.1201610000 2 H4_0 H -0.3908616202 0.5218920781 0.5134747529 H 0.1201610000 0 H6_0 H -0.2224284935 0.6344861870 0.2836316035 H 0.1201610000 0 H5_0 H -0.4096899172 0.5078438184 0.3767995196 H 0.1201610000 0 H4_1 H -0.0382287627 1.0428174677 0.2468236734 H 0.1201610000 0 C4_1 C -0.0618418106 1.1310375869 0.2022126078 C3 -0.0094750000 2 C3_1 C -0.1150869487 1.0842999196 0.1386104145 C3 -0.3694294000 2 C5_1 C -0.0434699508 1.2854738497 0.2084950445 C3 -0.1201610000 2 N1_1 N -0.1282313722 0.9203133835 0.1374634166 N 0.6580224000 2 C2_1 C -0.1560592529 1.1981164662 0.0790838690 C3 0.4659746000 2 C6_1 C -0.0783357445 1.3966699012 0.1498127056 C3 -0.1201610000 2 H5_1 H -0.0029437483 1.3191254967 0.2585544714 H 0.1201610000 0 O0_1 O -0.0879110870 0.8267095935 0.1905326775 O1 -0.3770620000 2 O1_1 O -0.1804151408 0.8722871748 0.0827035006 O1 -0.3770620000 2 N0_1 N -0.2173335602 1.1544361283 0.0194902217 N -0.5066723000 2 C7_1 C -0.1328358434 1.3541319814 0.0869900447 C3 -0.1393062000 2 H6_1 H -0.0642058937 1.5194311422 0.1531068762 H 0.1201610000 0 C8_1 C -0.2814432535 1.2419933980 -0.0397814387 C3 0.4517458000 2 H0_1 H -0.2291447909 1.0367308591 0.0254709230 H 0.3325750000 0 H7_1 H -0.1597293343 1.4448274918 0.0434546868 H 0.1201610000 0 S0_1 S -0.2822252453 1.4396727920 -0.0646690535 S2 -0.0456008000 3 C9_1 C -0.3600631916 1.1778174704 -0.0897642781 C3 -0.4854364000 2 C11_1 C -0.3864445668 1.4386188830 -0.1407484681 C3 0.0995224000 2 C0_1 C -0.3734134984 1.0167447903 -0.0850409266 C2 0.5043514000 1 C10_1 C -0.4209654624 1.2924020673 -0.1456774599 C3 -0.1193350000 2 C1_1 C -0.4225653152 1.5824229105 -0.1912755272 C4 -0.1639421000 3 N2_1 N -0.3807928698 0.8815278517 -0.0816827340 N -0.4826460000 1 H8_1 H -0.4898782826 1.2665994139 -0.1878731414 H 0.1201610000 0 H1_1 H -0.5303747677 1.5828061301 -0.2202358567 H 0.0677642000 0 H2_1 H -0.4570387611 1.6991565826 -0.1597987145 H 0.0677642000 0 H3_1 H -0.3084741011 1.5769837702 -0.2349261362 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1340 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1946722430 _cell_length_b 19.7316714033 _cell_length_c 8.3134831042 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.2761209548 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7719277650 0.9631470971 0.4037533530 S2 -0.0456008000 3 C8_0 C -0.8144684238 0.9471088717 0.2196534518 C3 0.4517458000 2 C11_0 C -0.6894873716 1.0436341457 0.3313496817 C3 0.0995224000 2 N0_0 N -0.9048801385 0.8908127018 0.1983039317 N -0.5066723000 2 C9_0 C -0.7661934357 1.0029192614 0.1071452069 C3 -0.4854364000 2 C1_0 C -0.6158904946 1.0864661254 0.4341461984 C4 -0.1639421000 3 C10_0 C -0.6969433425 1.0577884418 0.1728418151 C3 -0.1193350000 2 C2_0 C -0.8720732528 0.8243028042 0.2223018375 C3 0.4659746000 2 H0_0 H -1.0119134350 0.8982294405 0.1653925960 H 0.3325750000 0 C0_0 C -0.7814947524 1.0017969476 -0.0557013663 C2 0.5043514000 1 H1_0 H -0.4776542550 1.0718850375 0.4068867523 H 0.0677642000 0 H2_0 H -0.6923309570 1.0811433655 0.5758992662 H 0.0677642000 0 H3_0 H -0.6175440021 1.1398274794 0.3981292155 H 0.0677642000 0 H8_0 H -0.6525757751 1.1054993776 0.1031084137 H 0.1201610000 0 C3_0 C -0.9894603666 0.7709021282 0.2203349827 C3 -0.3694294000 2 C7_0 C -0.7171827267 0.8051391681 0.2465086509 C3 -0.1393062000 2 N2_0 N -0.7942296087 0.9987395699 -0.1908190249 N -0.4826460000 1 N1_0 N -1.1492671300 0.7831307459 0.1935571673 N 0.6580224000 2 C4_0 C -0.9510692317 0.7029629878 0.2429374819 C3 -0.0094750000 2 C6_0 C -0.6819353759 0.7380605072 0.2686754539 C3 -0.1201610000 2 H7_0 H -0.6222306346 0.8440839794 0.2445532696 H 0.1201610000 0 O0_0 O -1.1815913652 0.8421592893 0.1558062818 O1 -0.3770620000 2 O1_0 O -1.2525488997 0.7349586974 0.2074897336 O1 -0.3770620000 2 C5_0 C -0.7991981518 0.6862638000 0.2675111351 C3 -0.1201610000 2 H4_0 H -1.0443153321 0.6642813057 0.2399203282 H 0.1201610000 0 H6_0 H -0.5593764928 0.7263396717 0.2846332282 H 0.1201610000 0 H5_0 H -0.7713756164 0.6334268379 0.2842526047 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1341 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.8859181761 _cell_length_b 14.6337356295 _cell_length_c 10.7406862562 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.5946296502 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2856995538 0.5404012964 0.7907093116 S2 -0.0456008000 3 C8_0 C -0.4375955310 0.4296824744 0.8065291788 C3 0.4517458000 2 C11_0 C -0.1049018584 0.5238418705 0.6358142784 C3 0.0995224000 2 N0_0 N -0.6154780272 0.3903236581 0.9117580877 N -0.5066723000 2 C9_0 C -0.3442640643 0.3810998505 0.6944869580 C3 -0.4854364000 2 C1_0 C 0.0630729581 0.6016254148 0.5614678190 C4 -0.1639421000 3 C10_0 C -0.1549968983 0.4357853041 0.5989685231 C3 -0.1193350000 2 C2_0 C -0.7745314256 0.4270427321 1.0218900969 C3 0.4659746000 2 H0_0 H -0.6555711530 0.3202863535 0.9088805475 H 0.3325750000 0 C0_0 C -0.4478554740 0.2899770961 0.6789455092 C2 0.5043514000 1 H1_0 H 0.2133659619 0.6449300886 0.6180478404 H 0.0677642000 0 H2_0 H -0.1293437052 0.6455136218 0.5238279609 H 0.0677642000 0 H3_0 H 0.2382250607 0.5760381346 0.4808525302 H 0.0677642000 0 H8_0 H -0.0603486886 0.4098571535 0.5058865783 H 0.1201610000 0 C3_0 C -0.9596509725 0.3688554148 1.1152996492 C3 -0.3694294000 2 C7_0 C -0.7725332853 0.5214751939 1.0493860581 C3 -0.1393062000 2 N2_0 N -0.5439229215 0.2148500449 0.6679482159 N -0.4826460000 1 N1_0 N -0.9987703766 0.2725770461 1.0971697713 N 0.6580224000 2 C4_0 C -1.1243033075 0.4052596506 1.2289499872 C3 -0.0094750000 2 C6_0 C -0.9365809502 0.5556845314 1.1615869098 C3 -0.1201610000 2 H7_0 H -0.6446591750 0.5694447669 0.9812330612 H 0.1201610000 0 O0_0 O -0.8475082498 0.2351878836 0.9983189427 O1 -0.3770620000 2 O1_0 O -1.1832061563 0.2270677093 1.1783880559 O1 -0.3770620000 2 C5_0 C -1.1126427831 0.4977346104 1.2527285008 C3 -0.1201610000 2 H4_0 H -1.2640538131 0.3579034594 1.2953239866 H 0.1201610000 0 H6_0 H -0.9319649826 0.6288925878 1.1788444230 H 0.1201610000 0 H5_0 H -1.2446098872 0.5265342039 1.3393491488 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1342 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.2031347032 _cell_length_b 3.9592980577 _cell_length_c 21.5700803292 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0702034390 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4911901828 0.7155557088 0.3070363631 S2 -0.0456008000 3 C8_0 C -0.7084866632 0.5631949187 0.2878446153 C3 0.4517458000 2 C11_0 C -0.5130981049 0.5921512499 0.3840790470 C3 0.0995224000 2 N0_0 N -0.7957063601 0.5811003803 0.2314680637 N -0.5066723000 2 C9_0 C -0.7928972986 0.4141174717 0.3397327950 C3 -0.4854364000 2 C1_0 C -0.3623020714 0.6574700767 0.4300109455 C4 -0.1639421000 3 C10_0 C -0.6800866944 0.4363699710 0.3939658673 C3 -0.1193350000 2 C2_0 C -0.7433511333 0.7158483433 0.1756091983 C3 0.4659746000 2 H0_0 H -0.9289486582 0.4813247071 0.2290543670 H 0.3325750000 0 C0_0 C -0.9666370403 0.2525933949 0.3368337388 C2 0.5043514000 1 H1_0 H -0.3372291606 0.9291124585 0.4361943103 H 0.0677642000 0 H2_0 H -0.2304013938 0.5446387822 0.4152088332 H 0.0677642000 0 H3_0 H -0.4018916971 0.5476215263 0.4748420349 H 0.0677642000 0 H8_0 H -0.7226225833 0.3358240015 0.4386705859 H 0.1201610000 0 C3_0 C -0.8683882386 0.7022007531 0.1237621152 C3 -0.3694294000 2 C7_0 C -0.5694611337 0.8716161916 0.1654196481 C3 -0.1393062000 2 N2_0 N -1.1098095858 0.1131434979 0.3334715824 N -0.4826460000 1 N1_0 N -1.0463204745 0.5414839531 0.1268219915 N 0.6580224000 2 C4_0 C -0.8181797919 0.8413179591 0.0662250582 C3 -0.0094750000 2 C6_0 C -0.5229695832 1.0082324916 0.1083929240 C3 -0.1201610000 2 H7_0 H -0.4680643636 0.8862675996 0.2027135373 H 0.1201610000 0 O0_0 O -1.1447042762 0.5273188206 0.0792896586 O1 -0.3770620000 2 O1_0 O -1.1007911610 0.4122675682 0.1774586256 O1 -0.3770620000 2 C5_0 C -0.6476915194 0.9945670440 0.0583037759 C3 -0.1201610000 2 H4_0 H -0.9168866309 0.8254757177 0.0282077804 H 0.1201610000 0 H6_0 H -0.3883046013 1.1303631532 0.1029921957 H 0.1201610000 0 H5_0 H -0.6119205961 1.1040112038 0.0135925310 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1343 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5369674533 _cell_length_b 8.0876821620 _cell_length_c 11.5009130870 _cell_angle_alpha 109.8545678471 _cell_angle_beta 77.0304946164 _cell_angle_gamma 110.2908341253 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5666172974 0.8528223397 0.1273517984 S2 -0.0456008000 3 C8_0 C 0.5668478119 0.6794422298 0.1828715223 C3 0.4517458000 2 C11_0 C 0.7292044346 0.7981362122 -0.0020154396 C3 0.0995224000 2 N0_0 N 0.4605213056 0.6337205022 0.2870427796 N -0.5066723000 2 C9_0 C 0.6918337505 0.5833407727 0.1026054960 C3 -0.4854364000 2 C1_0 C 0.7917427361 0.9033590181 -0.0957492763 C4 -0.1639421000 3 C10_0 C 0.7818650941 0.6526045174 -0.0017446843 C3 -0.1193350000 2 C2_0 C 0.3535982832 0.7226239967 0.3850905121 C3 0.4659746000 2 H0_0 H 0.4656622654 0.5150997075 0.3004753665 H 0.3325750000 0 C0_0 C 0.7225267791 0.4333562875 0.1223577662 C2 0.5043514000 1 H1_0 H 0.8262279648 1.0523651385 -0.0510978508 H 0.0677642000 0 H2_0 H 0.6811423008 0.8648064405 -0.1563495953 H 0.0677642000 0 H3_0 H 0.9194078924 0.8726911798 -0.1544358422 H 0.0677642000 0 H8_0 H 0.8847974233 0.5970601175 -0.0732352537 H 0.1201610000 0 C3_0 C 0.2654335460 0.6476552711 0.4879280288 C3 -0.3694294000 2 C7_0 C 0.3278445048 0.8913250718 0.3932705031 C3 -0.1393062000 2 N2_0 N 0.7484167467 0.3075801161 0.1373410133 N -0.4826460000 1 N1_0 N 0.2734588833 0.4745459457 0.4904551186 N 0.6580224000 2 C4_0 C 0.1663990272 0.7433170065 0.5930365892 C3 -0.0094750000 2 C6_0 C 0.2274823327 0.9819900644 0.4966373019 C3 -0.1201610000 2 H7_0 H 0.3927979359 0.9562477063 0.3191190568 H 0.1201610000 0 O0_0 O 0.3625099953 0.3820566068 0.3984881704 O1 -0.3770620000 2 O1_0 O 0.1918058584 0.4161021444 0.5816953475 O1 -0.3770620000 2 C5_0 C 0.1469196066 0.9091323617 0.5978792561 C3 -0.1201610000 2 H4_0 H 0.1090943423 0.6828819294 0.6699667083 H 0.1201610000 0 H6_0 H 0.2147807719 1.1137327601 0.4999515267 H 0.1201610000 0 H5_0 H 0.0702771533 0.9832427786 0.6792565726 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1344 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.2175437390 _cell_length_b 7.5795045940 _cell_length_c 45.1425768754 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.2778785153 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1693695772 0.2804463826 -0.5702553760 S2 -0.0456008000 3 C8_0 C 0.2419320953 0.0977266507 -0.5690065503 C3 0.4517458000 2 C11_0 C 0.1393017223 0.2420393351 -0.5347056608 C3 0.0995224000 2 N0_0 N 0.2955115887 0.0451467713 -0.5906097651 N -0.5066723000 2 C9_0 C 0.2419778168 0.0097406665 -0.5416070795 C3 -0.4854364000 2 C1_0 C 0.0730689453 0.3639968369 -0.5217506441 C4 -0.1639421000 3 C10_0 C 0.1834955208 0.0944340554 -0.5223387543 C3 -0.1193350000 2 C2_0 C 0.2924656214 0.0923221184 -0.6199918958 C3 0.4659746000 2 H0_0 H 0.3506755804 -0.0416837696 -0.5843292453 H 0.3325750000 0 C0_0 C 0.2914943163 -0.1492028114 -0.5350225080 C2 0.5043514000 1 H1_0 H 0.0025956332 0.3648227327 -0.5349122892 H 0.0677642000 0 H2_0 H 0.0999389718 0.5002421290 -0.5203023363 H 0.0677642000 0 H3_0 H 0.0647490589 0.3206317982 -0.4990453462 H 0.0677642000 0 H8_0 H 0.1741150482 0.0428827944 -0.5003987633 H 0.1201610000 0 C3_0 C 0.3653759468 0.0349847849 -0.6370669733 C3 -0.3694294000 2 C7_0 C 0.2190920265 0.1966970016 -0.6350201381 C3 -0.1393062000 2 N2_0 N 0.3325243843 -0.2822622197 -0.5300455629 N -0.4826460000 1 N1_0 N 0.4460284103 -0.0640134718 -0.6241461906 N 0.6580224000 2 C4_0 C 0.3612005954 0.0760310271 -0.6675717152 C3 -0.0094750000 2 C6_0 C 0.2174924713 0.2390776501 -0.6648871849 C3 -0.1201610000 2 H7_0 H 0.1609488873 0.2423753741 -0.6234892469 H 0.1201610000 0 O0_0 O 0.4496469149 -0.1172753411 -0.5973003577 O1 -0.3770620000 2 O1_0 O 0.5115011814 -0.0958936981 -0.6392648952 O1 -0.3770620000 2 C5_0 C 0.2881126118 0.1779456118 -0.6814942877 C3 -0.1201610000 2 H4_0 H 0.4161445652 0.0235063420 -0.6798275700 H 0.1201610000 0 H6_0 H 0.1588866137 0.3190584739 -0.6754499645 H 0.1201610000 0 H5_0 H 0.2850644440 0.2081441163 -0.7051745175 H 0.1201610000 0 H6_1 H 0.1326214324 0.6887921335 -0.5709335493 H 0.1201610000 0 C6_1 C 0.0738640017 0.7689710682 -0.5813353249 C3 -0.1201610000 2 C5_1 C 0.0041884360 0.8312848756 -0.5644552568 C3 -0.1201610000 2 C7_1 C 0.0713125739 0.8107037273 -0.6112626193 C3 -0.1393062000 2 C4_1 C -0.0693682285 0.9325851876 -0.5782570387 C3 -0.0094750000 2 H5_1 H 0.0088480061 0.8028326537 -0.5406655412 H 0.1201610000 0 C2_1 C -0.0021843330 0.9155685059 -0.6260952809 C3 0.4659746000 2 H7_1 H 0.1289714818 0.7645251614 -0.6229671614 H 0.1201610000 0 C3_1 C -0.0745816690 0.9728443294 -0.6088246262 C3 -0.3694294000 2 H4_1 H -0.1240163274 0.9855205474 -0.5659197097 H 0.1201610000 0 N0_1 N -0.0056928602 0.9633719451 -0.6554532798 N -0.5066723000 2 N1_1 N -0.1556440178 1.0713305774 -0.6215862619 N 0.6580224000 2 C8_1 C 0.0471380087 0.9104608943 -0.6772333158 C3 0.4517458000 2 H0_1 H -0.0605924119 1.0509727292 -0.6615993199 H 0.3325750000 0 O0_1 O -0.1597745576 1.1252723770 -0.6484003560 O1 -0.3770620000 2 O1_1 O -0.2209374430 1.1021662413 -0.6063412778 O1 -0.3770620000 2 S0_1 S 0.1184879901 0.7262036287 -0.6764188594 S2 -0.0456008000 3 C9_1 C 0.0467331374 0.9995599669 -0.7045438527 C3 -0.4854364000 2 C11_1 C 0.1475272610 0.7644774453 -0.7120565990 C3 0.0995224000 2 C0_1 C -0.0044669070 1.1573124196 -0.7109388192 C2 0.5043514000 1 C10_1 C 0.1043299260 0.9141559872 -0.7240206019 C3 -0.1193350000 2 C1_1 C 0.2102186011 0.6375603744 -0.7256186877 C4 -0.1639421000 3 N2_1 N -0.0481992043 1.2874509360 -0.7159340198 N -0.4826460000 1 H8_1 H 0.1132657964 0.9645227839 -0.7460415390 H 0.1201610000 0 H1_1 H 0.1686653112 0.5305441636 -0.7375139385 H 0.0677642000 0 H2_1 H 0.2494550086 0.7065702502 -0.7415701097 H 0.0677642000 0 H3_1 H 0.2628563458 0.5786570678 -0.7085709151 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1345 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n n 2' _symmetry_Int_Tables_number 34 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z+1/2 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 20.1074694899 _cell_length_b 15.1715905315 _cell_length_c 3.9200729740 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2895309225 0.6043187737 0.5755429886 S2 -0.0456008000 3 C8_0 C -0.2726992434 0.7111454317 0.7025566936 C3 0.4517458000 2 C11_0 C -0.3695141077 0.6307504221 0.4412897338 C3 0.0995224000 2 N0_0 N -0.2156474918 0.7418866883 0.8538325058 N -0.5066723000 2 C9_0 C -0.3279857995 0.7653494849 0.6414227739 C3 -0.4854364000 2 C1_0 C -0.4145382508 0.5610632790 0.3059523250 C4 -0.1639421000 3 C10_0 C -0.3819941113 0.7184971097 0.4895817432 C3 -0.1193350000 2 C2_0 C -0.1566196315 0.7013982424 0.9299345268 C3 0.4659746000 2 H0_0 H -0.2161231631 0.8068138600 0.9368821761 H 0.3325750000 0 C0_0 C -0.3310760295 0.8537534640 0.7509429915 C2 0.5043514000 1 H1_0 H -0.3894987060 0.5172947084 0.1240037636 H 0.0677642000 0 H2_0 H -0.4572447219 0.5915083250 0.1776230902 H 0.0677642000 0 H3_0 H -0.4335745241 0.5190382862 0.5130031342 H 0.0677642000 0 H8_0 H -0.4286949856 0.7496427193 0.4190065109 H 0.1201610000 0 C3_0 C -0.1058022244 0.7484179720 1.1120269633 C3 -0.3694294000 2 C7_0 C -0.1417600907 0.6138130818 0.8343728416 C3 -0.1393062000 2 N2_0 N -0.3340749551 0.9259011164 0.8566567744 N -0.4826460000 1 N1_0 N -0.1138296770 0.8376276293 1.2252645382 N 0.6580224000 2 C4_0 C -0.0451628180 0.7076287140 1.1935401784 C3 -0.0094750000 2 C6_0 C -0.0813079331 0.5756223891 0.9128939096 C3 -0.1201610000 2 H7_0 H -0.1769605924 0.5744271146 0.6893141727 H 0.1201610000 0 O0_0 O -0.0682461265 0.8732621373 1.3914930497 O1 -0.3770620000 2 O1_0 O -0.1671382444 0.8785971186 1.1561620157 O1 -0.3770620000 2 C5_0 C -0.0323820091 0.6218856720 1.0956880559 C3 -0.1201610000 2 H4_0 H -0.0092967827 0.7460354827 1.3383436994 H 0.1201610000 0 H6_0 H -0.0729331792 0.5081813334 0.8277299982 H 0.1201610000 0 H5_0 H 0.0148122741 0.5911538000 1.1628874120 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1346 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 28.9412565975 _cell_length_b 8.2474895284 _cell_length_c 10.2633074575 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.1908327041 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0985249322 0.3434483397 0.3596552508 S2 -0.0456008000 3 C8_0 C 0.1059426938 0.1443972822 0.3096739513 C3 0.4517458000 2 C11_0 C 0.0605347609 0.2935092214 0.4997503004 C3 0.0995224000 2 N0_0 N 0.1340145950 0.0874857632 0.2009711950 N -0.5066723000 2 C9_0 C 0.0789779560 0.0423728013 0.4001105934 C3 -0.4854364000 2 C1_0 C 0.0418806905 0.4222656103 0.5945117802 C4 -0.1639421000 3 C10_0 C 0.0535337961 0.1293701487 0.5070912861 C3 -0.1193350000 2 C2_0 C 0.1603022987 0.1662200457 0.0987756915 C3 0.4659746000 2 H0_0 H 0.1367052674 -0.0373980552 0.1897680896 H 0.3325750000 0 C0_0 C 0.0776540857 -0.1271000756 0.3857195865 C2 0.5043514000 1 H1_0 H 0.0472256186 0.5435547721 0.5515343677 H 0.0677642000 0 H2_0 H 0.0593094820 0.4166779440 0.6832247889 H 0.0677642000 0 H3_0 H 0.0044099060 0.4038315499 0.6250806214 H 0.0677642000 0 H8_0 H 0.0311489862 0.0701324749 0.5868312720 H 0.1201610000 0 C3_0 C 0.1856548740 0.0745526668 -0.0066107525 C3 -0.3694294000 2 C7_0 C 0.1636223402 0.3367520551 0.0889409742 C3 -0.1393062000 2 N2_0 N 0.0767926852 -0.2683414850 0.3739655556 N -0.4826460000 1 N1_0 N 0.1880668912 -0.0991906436 -0.0057580990 N 0.6580224000 2 C4_0 C 0.2097201545 0.1535016981 -0.1168830676 C3 -0.0094750000 2 C6_0 C 0.1883007279 0.4120192410 -0.0194965818 C3 -0.1201610000 2 H7_0 H 0.1463990662 0.4129505606 0.1672761239 H 0.1201610000 0 O0_0 O 0.2119300890 -0.1712167918 -0.0986844033 O1 -0.3770620000 2 O1_0 O 0.1661180442 -0.1772042065 0.0897502184 O1 -0.3770620000 2 C5_0 C 0.2107351541 0.3204886100 -0.1248872170 C3 -0.1201610000 2 H4_0 H 0.2276523213 0.0792595648 -0.1953492034 H 0.1201610000 0 H6_0 H 0.1899168305 0.5441121296 -0.0218639114 H 0.1201610000 0 H5_0 H 0.2292057714 0.3781659751 -0.2121133913 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1347 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.6213057855 _cell_length_b 16.3775799528 _cell_length_c 22.1895977287 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2508245414 0.1663461736 0.5400988671 S2 -0.0456008000 3 C8_0 C 0.2496105717 0.0647516352 0.5195478025 C3 0.4517458000 2 C11_0 C 0.2485712999 0.1432702401 0.6166647614 C3 0.0995224000 2 N0_0 N 0.2506421429 0.0327725604 0.4624148860 N -0.5066723000 2 C9_0 C 0.2476052924 0.0145801166 0.5709057190 C3 -0.4854364000 2 C1_0 C 0.2499143603 0.2086290993 0.6633415479 C4 -0.1639421000 3 C10_0 C 0.2468799346 0.0606096257 0.6254934755 C3 -0.1193350000 2 C2_0 C 0.2525597884 0.0681360158 0.4065640466 C3 0.4659746000 2 H0_0 H 0.2505653904 -0.0305472813 0.4590510311 H 0.3325750000 0 C0_0 C 0.2467745047 -0.0711702412 0.5671887957 C2 0.5043514000 1 H1_0 H 0.2378952223 0.1804472506 0.7080409796 H 0.0677642000 0 H2_0 H 0.1240184136 0.2514138564 0.6571503468 H 0.0677642000 0 H3_0 H 0.3898427025 0.2445975026 0.6614166909 H 0.0677642000 0 H8_0 H 0.2454314434 0.0328372084 0.6699814259 H 0.1201610000 0 C3_0 C 0.2551249649 0.0175699691 0.3537505862 C3 -0.3694294000 2 C7_0 C 0.2519823199 0.1535523653 0.3972267137 C3 -0.1393062000 2 N2_0 N 0.2461775703 -0.1424589124 0.5627547059 N -0.4826460000 1 N1_0 N 0.2548957364 -0.0699883401 0.3562660536 N 0.6580224000 2 C4_0 C 0.2583436708 0.0527291649 0.2959350533 C3 -0.0094750000 2 C6_0 C 0.2548039505 0.1866881058 0.3399129394 C3 -0.1201610000 2 H7_0 H 0.2490051684 0.1948740118 0.4355500341 H 0.1201610000 0 O0_0 O 0.2525808306 -0.1056479062 0.4069837586 O1 -0.3770620000 2 O1_0 O 0.2568190164 -0.1096707870 0.3081241689 O1 -0.3770620000 2 C5_0 C 0.2584303045 0.1363283147 0.2885866468 C3 -0.1201610000 2 H4_0 H 0.2608998397 0.0113283397 0.2577017461 H 0.1201610000 0 H6_0 H 0.2541446865 0.2529752304 0.3349708666 H 0.1201610000 0 H5_0 H 0.2612872742 0.1626444000 0.2435731333 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1348 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.9347397536 _cell_length_b 3.8478278959 _cell_length_c 14.8475178156 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.7671561633 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3384263778 0.5135329736 -0.2012776023 S2 -0.0456008000 3 C8_0 C -0.3479848316 0.3614783838 -0.3139429635 C3 0.4517458000 2 C11_0 C -0.2975664467 0.4523758755 -0.1898028349 C3 0.0995224000 2 N0_0 N -0.3779663766 0.3210880566 -0.3709748980 N -0.5066723000 2 C9_0 C -0.3200370711 0.2657173535 -0.3412701204 C3 -0.4854364000 2 C1_0 C -0.2741282330 0.5378877176 -0.1012493860 C4 -0.1639421000 3 C10_0 C -0.2917254973 0.3194967859 -0.2696611509 C3 -0.1193350000 2 C2_0 C -0.4080435458 0.3793115204 -0.3575775049 C3 0.4659746000 2 H0_0 H -0.3791718258 0.2138800548 -0.4359707760 H 0.3325750000 0 C0_0 C -0.3206013204 0.1192598170 -0.4284619064 C2 0.5043514000 1 H1_0 H -0.2812206829 0.4181903863 -0.0420152694 H 0.0677642000 0 H2_0 H -0.2725975781 0.8191642311 -0.0885890878 H 0.0677642000 0 H3_0 H -0.2502428656 0.4415963278 -0.1033484511 H 0.0677642000 0 H8_0 H -0.2678000848 0.2577783647 -0.2775583108 H 0.1201610000 0 C3_0 C -0.4357868582 0.2758813865 -0.4273027213 C3 -0.3694294000 2 C7_0 C -0.4136799938 0.5380271367 -0.2770349630 C3 -0.1393062000 2 N2_0 N -0.3213160808 -0.0067274080 -0.5007824603 N -0.4826460000 1 N1_0 N -0.4336995371 0.1103099070 -0.5121665957 N 0.6580224000 2 C4_0 C -0.4667482258 0.3280803776 -0.4139475230 C3 -0.0094750000 2 C6_0 C -0.4444518157 0.5896860464 -0.2658421760 C3 -0.1201610000 2 H7_0 H -0.3936648398 0.6262744430 -0.2222918660 H 0.1201610000 0 O0_0 O -0.4587667423 0.0141665429 -0.5679822553 O1 -0.3770620000 2 O1_0 O -0.4064244475 0.0634214252 -0.5293035432 O1 -0.3770620000 2 C5_0 C -0.4713026352 0.4841414430 -0.3343778760 C3 -0.1201610000 2 H4_0 H -0.4870030696 0.2414712735 -0.4679526859 H 0.1201610000 0 H6_0 H -0.4475134571 0.7186548075 -0.2031159623 H 0.1201610000 0 H5_0 H -0.4955595792 0.5256093883 -0.3263447009 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1349 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.6508347234 _cell_length_b 8.3264892512 _cell_length_c 14.9876423483 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0197843057 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4256888107 0.2957717778 0.4956802333 S2 -0.0456008000 3 C8_0 C -0.3921846316 0.2186329098 0.6029644654 C3 0.4517458000 2 C11_0 C -0.5940497821 0.2173557121 0.4809303198 C3 0.0995224000 2 N0_0 N -0.2774957056 0.2507214254 0.6640638903 N -0.5066723000 2 C9_0 C -0.5081267857 0.1341194966 0.6257549883 C3 -0.4854364000 2 C1_0 C -0.6869757556 0.2434187469 0.3951795413 C4 -0.1639421000 3 C10_0 C -0.6222946914 0.1345971371 0.5556081770 C3 -0.1193350000 2 C2_0 C -0.1465063857 0.2999846058 0.6505269531 C3 0.4659746000 2 H0_0 H -0.2932662237 0.2573965693 0.7310207864 H 0.3325750000 0 C0_0 C -0.5052574918 0.0622508340 0.7110170952 C2 0.5043514000 1 H1_0 H -0.7142024340 0.3709836068 0.3849036767 H 0.0677642000 0 H2_0 H -0.7835397539 0.1744674211 0.3967146481 H 0.0677642000 0 H3_0 H -0.6377453749 0.2056449903 0.3363111912 H 0.0677642000 0 H8_0 H -0.7207481747 0.0735950315 0.5607739576 H 0.1201610000 0 C3_0 C -0.0525143191 0.3643301705 0.7232354097 C3 -0.3694294000 2 C7_0 C -0.0964872586 0.2869835214 0.5660575718 C3 -0.1393062000 2 N2_0 N -0.4946531895 0.0052436863 0.7830419143 N -0.4826460000 1 N1_0 N -0.0887862974 0.3775679512 0.8128248429 N 0.6580224000 2 C4_0 C 0.0814991329 0.4173588156 0.7087933366 C3 -0.0094750000 2 C6_0 C 0.0368122853 0.3361699636 0.5543197957 C3 -0.1201610000 2 H7_0 H -0.1615887054 0.2311436367 0.5100667546 H 0.1201610000 0 O0_0 O -0.2045003303 0.3213163688 0.8307617925 O1 -0.3770620000 2 O1_0 O -0.0059075733 0.4431402053 0.8722302648 O1 -0.3770620000 2 C5_0 C 0.1267823533 0.4040795333 0.6252948665 C3 -0.1201610000 2 H4_0 H 0.1482744220 0.4676919039 0.7655377776 H 0.1201610000 0 H6_0 H 0.0719686866 0.3198794625 0.4886059366 H 0.1201610000 0 H5_0 H 0.2314878679 0.4435273235 0.6156065943 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1350 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 36.4743666959 _cell_length_b 5.3956835066 _cell_length_c 6.0877448629 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5893635221 -0.0055887705 0.8726185657 S2 -0.0456008000 3 C8_0 C -0.6005110317 0.1733830690 1.0984319207 C3 0.4517458000 2 C11_0 C -0.5497041134 0.1632907236 0.8195314191 C3 0.0995224000 2 N0_0 N -0.6297344754 0.1429039861 1.2367447236 N -0.5066723000 2 C9_0 C -0.5742876413 0.3612192867 1.1280486045 C3 -0.4854364000 2 C1_0 C -0.5245731403 0.0944586457 0.6365374069 C4 -0.1639421000 3 C10_0 C -0.5457265535 0.3515692653 0.9677919638 C3 -0.1193350000 2 C2_0 C -0.6574223788 -0.0284264957 1.2421636371 C3 0.4659746000 2 H0_0 H -0.6313848241 0.2629319143 1.3695201550 H 0.3325750000 0 C0_0 C -0.5760709545 0.5336986378 1.3010816295 C2 0.5043514000 1 H1_0 H -0.5363910994 0.1361843400 0.4746638976 H 0.0677642000 0 H2_0 H -0.5181598253 -0.1040971356 0.6369743542 H 0.0677642000 0 H3_0 H -0.4987303454 0.1965203680 0.6547297045 H 0.0677642000 0 H8_0 H -0.5227863698 0.4803542855 0.9645500399 H 0.1201610000 0 C3_0 C -0.6841803077 -0.0211344351 1.4150232530 C3 -0.3694294000 2 C7_0 C -0.6617392489 -0.2171128521 1.0831432340 C3 -0.1393062000 2 N2_0 N -0.5777511440 0.6743409175 1.4474537982 N -0.4826460000 1 N1_0 N -0.6836492292 0.1613744200 1.5867265346 N 0.6580224000 2 C4_0 C -0.7126009352 -0.1963735898 1.4245566390 C3 -0.0094750000 2 C6_0 C -0.6898211966 -0.3891877151 1.0963513274 C3 -0.1201610000 2 H7_0 H -0.6427518606 -0.2310587154 0.9460279153 H 0.1201610000 0 O0_0 O -0.6575634149 0.3164172104 1.5956653385 O1 -0.3770620000 2 O1_0 O -0.7088690936 0.1634537279 1.7255220709 O1 -0.3770620000 2 C5_0 C -0.7154461970 -0.3811319955 1.2685078212 C3 -0.1201610000 2 H4_0 H -0.7320915629 -0.1810897510 1.5588655182 H 0.1201610000 0 H6_0 H -0.6918484269 -0.5316238203 0.9698068238 H 0.1201610000 0 H5_0 H -0.7373427796 -0.5183026365 1.2785796750 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1351 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 23.1566504577 _cell_length_b 43.1764908006 _cell_length_c 4.6910799238 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7020844726 0.6460268226 -2.0360960387 S2 -0.0456008000 3 C8_0 C -0.6507913818 0.6326410989 -1.8000524585 C3 0.4517458000 2 C11_0 C -0.6860167915 0.6845716117 -1.9699308964 C3 0.0995224000 2 N0_0 N -0.6379249180 0.6024026580 -1.7359160351 N -0.5066723000 2 C9_0 C -0.6223150245 0.6577952520 -1.6720333040 C3 -0.4854364000 2 C1_0 C -0.7188817284 0.7093499839 -2.1219875965 C4 -0.1639421000 3 C10_0 C -0.6430082191 0.6870326946 -1.7704502404 C3 -0.1193350000 2 C2_0 C -0.6589356053 0.5750797601 -1.8399916445 C3 0.4659746000 2 H0_0 H -0.6060626336 0.5986373769 -1.5843576134 H 0.3325750000 0 C0_0 C -0.5787766607 0.6537856879 -1.4656094903 C2 0.5043514000 1 H1_0 H -0.7545348347 0.6999425330 -2.2494260423 H 0.0677642000 0 H2_0 H -0.6912575615 0.7224561052 -2.2695685803 H 0.0677642000 0 H3_0 H -0.7365049416 0.7258627889 -1.9669835768 H 0.0677642000 0 H8_0 H -0.6269855214 0.7090504322 -1.6899155897 H 0.1201610000 0 C3_0 C -0.6376623645 0.5460451789 -1.7333996647 C3 -0.3694294000 2 C7_0 C -0.7019422410 0.5735631181 -2.0535995310 C3 -0.1393062000 2 N2_0 N -0.5427994161 0.6498098425 -1.2937819742 N -0.4826460000 1 N1_0 N -0.5948829940 0.5439614893 -1.5138846902 N 0.6580224000 2 C4_0 C -0.6585728959 0.5178587304 -1.8424598444 C3 -0.0094750000 2 C6_0 C -0.7220759443 0.5455625594 -2.1557051305 C3 -0.1201610000 2 H7_0 H -0.7203900643 0.5944618699 -2.1449676059 H 0.1201610000 0 O0_0 O -0.5730170471 0.5686275966 -1.4140961941 O1 -0.3770620000 2 O1_0 O -0.5797415461 0.5180194990 -1.4240380193 O1 -0.3770620000 2 C5_0 C -0.7003586054 0.5173264862 -2.0518253628 C3 -0.1201610000 2 H4_0 H -0.6404273133 0.4966199212 -1.7567807280 H 0.1201610000 0 H6_0 H -0.7552292188 0.5460532961 -2.3205328259 H 0.1201610000 0 H5_0 H -0.7159207587 0.4954257681 -2.1374955126 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1352 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.6358371483 _cell_length_b 20.1871440892 _cell_length_c 7.3396638461 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.8852696132 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3966361026 0.7037531681 -0.4532707042 S2 -0.0456008000 3 C8_0 C -0.1891579443 0.6961361737 -0.3100539317 C3 0.4517458000 2 C11_0 C -0.3905035973 0.7896081354 -0.4424813801 C3 0.0995224000 2 N0_0 N -0.1017519085 0.6375020085 -0.2702255085 N -0.5066723000 2 C9_0 C -0.1187372745 0.7589202012 -0.2564213923 C3 -0.4854364000 2 C1_0 C -0.5434396163 0.8296587257 -0.5330197587 C4 -0.1639421000 3 C10_0 C -0.2346677574 0.8113698428 -0.3343769754 C3 -0.1193350000 2 C2_0 C -0.1588641967 0.5743554682 -0.2640045811 C3 0.4659746000 2 H0_0 H 0.0213270182 0.6382595132 -0.2571307594 H 0.3325750000 0 C0_0 C 0.0462475246 0.7701196032 -0.1318699714 C2 0.5043514000 1 H1_0 H -0.6016668553 0.8212476666 -0.6908542678 H 0.0677642000 0 H2_0 H -0.5133735568 0.8824234656 -0.5080652694 H 0.0677642000 0 H3_0 H -0.6375132334 0.8172226422 -0.4698647891 H 0.0677642000 0 H8_0 H -0.2046814776 0.8635652296 -0.3046540778 H 0.1201610000 0 C3_0 C -0.0584420057 0.5175591987 -0.2608931152 C3 -0.3694294000 2 C7_0 C -0.3183729785 0.5620004358 -0.2590604626 C3 -0.1393062000 2 N2_0 N 0.1812710107 0.7816012638 -0.0256970334 N -0.4826460000 1 N1_0 N 0.1069186039 0.5231429558 -0.2611715848 N 0.6580224000 2 C4_0 C -0.1213056980 0.4532321492 -0.2623296856 C3 -0.0094750000 2 C6_0 C -0.3771575137 0.4983360874 -0.2573243235 C3 -0.1201610000 2 H7_0 H -0.3961189591 0.6037366018 -0.2536821220 H 0.1201610000 0 O0_0 O 0.1707368124 0.5798777280 -0.2526849329 O1 -0.3770620000 2 O1_0 O 0.1850578383 0.4719239857 -0.2714012257 O1 -0.3770620000 2 C5_0 C -0.2791680610 0.4431476432 -0.2618885258 C3 -0.1201610000 2 H4_0 H -0.0425327910 0.4116620235 -0.2654312096 H 0.1201610000 0 H6_0 H -0.5013293815 0.4916880966 -0.2531448322 H 0.1201610000 0 H5_0 H -0.3259413191 0.3929507759 -0.2652190140 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1353 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.0652698140 _cell_length_b 9.6398525050 _cell_length_c 17.8136487574 _cell_angle_alpha 92.8131942903 _cell_angle_beta 83.2840247697 _cell_angle_gamma 98.2738620473 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2033361643 0.6883497465 0.0309753225 S2 -0.0456008000 3 C8_0 C 0.2261150081 0.8632144428 0.0097143466 C3 0.4517458000 2 C11_0 C 0.3073176231 0.6399527996 -0.0578354000 C3 0.0995224000 2 N0_0 N 0.1773951964 0.9728153458 0.0564564176 N -0.5066723000 2 C9_0 C 0.3123277141 0.8823396053 -0.0649376747 C3 -0.4854364000 2 C1_0 C 0.3340452353 0.4906323143 -0.0763070584 C4 -0.1639421000 3 C10_0 C 0.3572545294 0.7545656757 -0.1020130815 C3 -0.1193350000 2 C2_0 C 0.1125086489 0.9798027218 0.1321560549 C3 0.4659746000 2 H0_0 H 0.2074156871 1.0718968836 0.0341045095 H 0.3325750000 0 C0_0 C 0.3559545451 1.0155911761 -0.0968835734 C2 0.5043514000 1 H1_0 H 0.3209563161 0.4285282157 -0.0255393822 H 0.0677642000 0 H2_0 H 0.4771114334 0.4854690900 -0.1071225914 H 0.0677642000 0 H3_0 H 0.2259167444 0.4388955633 -0.1120551053 H 0.0677642000 0 H8_0 H 0.4288704856 0.7499411403 -0.1593729767 H 0.1201610000 0 C3_0 C 0.1098678353 1.1133635691 0.1714563560 C3 -0.3694294000 2 C7_0 C 0.0461059823 0.8595805041 0.1749642808 C3 -0.1393062000 2 N2_0 N 0.3919111522 1.1278342921 -0.1217891067 N -0.4826460000 1 N1_0 N 0.1661545257 1.2436730896 0.1341714231 N 0.6580224000 2 C4_0 C 0.0505462327 1.1209753623 0.2495877534 C3 -0.0094750000 2 C6_0 C -0.0172679667 0.8698990121 0.2511951370 C3 -0.1201610000 2 H7_0 H 0.0395741058 0.7563174018 0.1472588865 H 0.1201610000 0 O0_0 O 0.1799419752 1.3561371552 0.1724018644 O1 -0.3770620000 2 O1_0 O 0.2012968335 1.2425253544 0.0626993195 O1 -0.3770620000 2 C5_0 C -0.0137003163 1.0007705650 0.2894032910 C3 -0.1201610000 2 H4_0 H 0.0545553301 1.2240221827 0.2776049423 H 0.1201610000 0 H6_0 H -0.0713297494 0.7753485464 0.2824528096 H 0.1201610000 0 H5_0 H -0.0624780528 1.0084062081 0.3494691516 H 0.1201610000 0 H6_1 H 0.4556140615 0.6951565114 0.2228760545 H 0.1201610000 0 C6_1 C 0.3882530368 0.7105192819 0.2803663940 C3 -0.1201610000 2 C5_1 C 0.2801665006 0.5980953660 0.3201193443 C3 -0.1201610000 2 C7_1 C 0.4101374282 0.8447429949 0.3124548038 C3 -0.1393062000 2 C4_1 C 0.1964830682 0.6220548084 0.3928367123 C3 -0.0094750000 2 H5_1 H 0.2620300231 0.4931409653 0.2940817242 H 0.1201610000 0 C2_1 C 0.3232353873 0.8740994824 0.3857784245 C3 0.4659746000 2 H7_1 H 0.4947760757 0.9282628102 0.2792427732 H 0.1201610000 0 C3_1 C 0.2163350218 0.7576778395 0.4262375509 C3 -0.3694294000 2 H4_1 H 0.1124813077 0.5377441781 0.4256617471 H 0.1201610000 0 N0_1 N 0.3364274960 1.0055851625 0.4192240420 N -0.5066723000 2 N1_1 N 0.1251602934 0.7724559503 0.5019700419 N 0.6580224000 2 C8_1 C 0.4300834188 1.1330330389 0.3965044946 C3 0.4517458000 2 H0_1 H 0.2562337927 1.0035895521 0.4721246967 H 0.3325750000 0 O0_1 O 0.1256734314 0.8944794554 0.5327648957 O1 -0.3770620000 2 O1_1 O 0.0466621304 0.6667604117 0.5365007133 O1 -0.3770620000 2 S0_1 S 0.5618665162 1.1727696698 0.3105123436 S2 -0.0456008000 3 C9_1 C 0.4322875937 1.2542843268 0.4436740091 C3 -0.4854364000 2 C11_1 C 0.6222183750 1.3485229368 0.3368291031 C3 0.0995224000 2 C0_1 C 0.3367083974 1.2524417363 0.5176236593 C2 0.5043514000 1 C10_1 C 0.5421862052 1.3747116703 0.4087662507 C3 -0.1193350000 2 C1_1 C 0.7435416332 1.4494198405 0.2840766045 C4 -0.1639421000 3 N2_1 N 0.2565624069 1.2485339225 0.5790923721 N -0.4826460000 1 H8_1 H 0.5632527193 1.4779420695 0.4362683017 H 0.1201610000 0 H1_1 H 0.6642604561 1.4751484170 0.2381843875 H 0.0677642000 0 H2_1 H 0.8746235274 1.4095459820 0.2577773780 H 0.0677642000 0 H3_1 H 0.7860066835 1.5471760124 0.3158451127 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1354 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.9993969578 _cell_length_b 9.6789623400 _cell_length_c 18.0120910476 _cell_angle_alpha 93.3080070162 _cell_angle_beta 81.8796581358 _cell_angle_gamma 98.9285341682 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7071565963 0.1917523598 0.0317266800 S2 -0.0456008000 3 C8_0 C 0.7276272418 0.3652739024 0.0100501075 C3 0.4517458000 2 C11_0 C 0.8055015005 0.1415104671 -0.0578543389 C3 0.0995224000 2 N0_0 N 0.6807334884 0.4754481162 0.0567706749 N -0.5066723000 2 C9_0 C 0.8092709176 0.3825337659 -0.0653876690 C3 -0.4854364000 2 C1_0 C 0.8324147321 -0.0074710142 -0.0758921494 C4 -0.1639421000 3 C10_0 C 0.8519400357 0.2545932652 -0.1027199676 C3 -0.1193350000 2 C2_0 C 0.6189666465 0.4842068196 0.1323908511 C3 0.4659746000 2 H0_0 H 0.7090149347 0.5736063189 0.0338998652 H 0.3325750000 0 C0_0 C 0.8505768798 0.5147219664 -0.0978254712 C2 0.5043514000 1 H1_0 H 0.7255682951 -0.0593936669 -0.1117005218 H 0.0677642000 0 H2_0 H 0.8138711197 -0.0690690611 -0.0254634785 H 0.0677642000 0 H3_0 H 0.9792558068 -0.0126718496 -0.1059262749 H 0.0677642000 0 H8_0 H 0.9199829721 0.2489783793 -0.1607413865 H 0.1201610000 0 C3_0 C 0.6164525854 0.6184524876 0.1706949401 C3 -0.3694294000 2 C7_0 C 0.5554638228 0.3652895899 0.1761668673 C3 -0.1393062000 2 N2_0 N 0.8844006199 0.6262806898 -0.1229482391 N -0.4826460000 1 N1_0 N 0.6704907561 0.7473978534 0.1325608762 N 0.6580224000 2 C4_0 C 0.5597151923 0.6279948689 0.2487279698 C3 -0.0094750000 2 C6_0 C 0.4945830255 0.3774114516 0.2523844341 C3 -0.1201610000 2 H7_0 H 0.5493369156 0.2615016817 0.1493657419 H 0.1201610000 0 O0_0 O 0.7025437184 0.7444511092 0.0614916901 O1 -0.3770620000 2 O1_0 O 0.6855591678 0.8607690623 0.1697225254 O1 -0.3770620000 2 C5_0 C 0.4980647281 0.5091446703 0.2895524441 C3 -0.1201610000 2 H4_0 H 0.5635868237 0.7314862090 0.2759281452 H 0.1201610000 0 H6_0 H 0.4423356354 0.2837871959 0.2844660795 H 0.1201610000 0 H5_0 H 0.4512543107 0.5185460419 0.3496034970 H 0.1201610000 0 H6_1 H 0.9655619032 0.1973649225 0.2232377820 H 0.1201610000 0 C6_1 C 0.8961537168 0.2124052769 0.2806258216 C3 -0.1201610000 2 C5_1 C 0.7854781833 0.0997765602 0.3204701849 C3 -0.1201610000 2 C7_1 C 0.9175918576 0.3464885515 0.3125525308 C3 -0.1393062000 2 C4_1 C 0.6993171104 0.1233294679 0.3930251096 C3 -0.0094750000 2 H5_1 H 0.7674015220 -0.0050573912 0.2945493023 H 0.1201610000 0 C2_1 C 0.8278654835 0.3754651224 0.3857476467 C3 0.4659746000 2 H7_1 H 1.0040789172 0.4301167620 0.2793274750 H 0.1201610000 0 C3_1 C 0.7188907280 0.2587854156 0.4262831704 C3 -0.3694294000 2 H4_1 H 0.6134042043 0.0388766249 0.4257961867 H 0.1201610000 0 N0_1 N 0.8399291097 0.5068276450 0.4190240827 N -0.5066723000 2 N1_1 N 0.6253613487 0.2732681436 0.5017373286 N 0.6580224000 2 C8_1 C 0.9337012689 0.6346851903 0.3961346142 C3 0.4517458000 2 H0_1 H 0.7579835007 0.5041952317 0.4720225634 H 0.3325750000 0 O0_1 O 0.5456010402 0.1680208941 0.5363151268 O1 -0.3770620000 2 O1_1 O 0.6247730875 0.3948128640 0.5324494808 O1 -0.3770620000 2 S0_1 S 1.0669748695 0.6754802214 0.3100343446 S2 -0.0456008000 3 C9_1 C 0.9344354523 0.7556782636 0.4432167032 C3 -0.4854364000 2 C11_1 C 1.1255559911 0.8515090816 0.3360340051 C3 0.0995224000 2 C0_1 C 0.8374101832 0.7529518200 0.5172529599 C2 0.5043514000 1 C10_1 C 1.0438729486 0.8769236616 0.4080240903 C3 -0.1193350000 2 C1_1 C 1.2475132373 0.9530611980 0.2829968268 C4 -0.1639421000 3 N2_1 N 0.7557462657 0.7481035191 0.5787318670 N -0.4826460000 1 H8_1 H 1.0635978275 0.9801092516 0.4353732743 H 0.1201610000 0 H1_1 H 1.3812196432 0.9151389680 0.2556485879 H 0.0677642000 0 H2_1 H 1.2890469841 1.0511828491 0.3143399818 H 0.0677642000 0 H3_1 H 1.1668016386 0.9770716571 0.2383516401 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1355 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9103082698 _cell_length_b 42.6135925075 _cell_length_c 8.2621282172 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.2840695822 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.6380325582 0.3431900656 0.9340739615 S2 -0.0456008000 3 C8_0 C -1.2675849338 0.3530634917 0.7174920429 C3 0.4517458000 2 C11_0 C -1.4945814985 0.3040929570 0.9088531665 C3 0.0995224000 2 N0_0 N -1.1958713905 0.3818636199 0.6335699593 N -0.5066723000 2 C9_0 C -1.0356625488 0.3267320316 0.6307329446 C3 -0.4854364000 2 C1_0 C -1.7116324789 0.2804188661 1.0558874129 C4 -0.1639421000 3 C10_0 C -1.1717604771 0.2991694406 0.7416576361 C3 -0.1193350000 2 C2_0 C -1.3801486442 0.4102722754 0.6897450001 C3 0.4659746000 2 H0_0 H -0.9601226082 0.3833151966 0.5014963408 H 0.3325750000 0 C0_0 C -0.7016654291 0.3279995044 0.4561438425 C2 0.5043514000 1 H1_0 H -1.7262912556 0.2871132599 1.1874793157 H 0.0677642000 0 H2_0 H -1.5620054657 0.2576934966 1.0118149490 H 0.0677642000 0 H3_0 H -2.0130408042 0.2777049415 1.0817126957 H 0.0677642000 0 H8_0 H -1.0306608122 0.2764398458 0.6980666062 H 0.1201610000 0 C3_0 C -1.2346604354 0.4369811472 0.5697173094 C3 -0.3694294000 2 C7_0 C -1.7132248519 0.4151907723 0.8630378797 C3 -0.1393062000 2 N2_0 N -0.4199703947 0.3293056141 0.3120864304 N -0.4826460000 1 N1_0 N -0.8942828321 0.4357227528 0.3917168904 N 0.6580224000 2 C4_0 C -1.4181987950 0.4663406908 0.6250408179 C3 -0.0094750000 2 C6_0 C -1.8920258367 0.4442739970 0.9138738537 C3 -0.1201610000 2 H7_0 H -1.8364954758 0.3959270187 0.9605300287 H 0.1201610000 0 O0_0 O -0.7133121189 0.4099586242 0.3336146007 O1 -0.3770620000 2 O1_0 O -0.7785997901 0.4601438922 0.2971907511 O1 -0.3770620000 2 C5_0 C -1.7451666465 0.4701786520 0.7947428051 C3 -0.1201610000 2 H4_0 H -1.2919988706 0.4858841328 0.5301828515 H 0.1201610000 0 H6_0 H -2.1519925386 0.4467472522 1.0478969215 H 0.1201610000 0 H5_0 H -1.8860914621 0.4930304601 0.8340024770 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1356 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 29.9843084965 _cell_length_b 3.9685531702 _cell_length_c 24.9464686937 _cell_angle_alpha 90.0000000000 _cell_angle_beta 51.6163847553 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4889707271 1.4484000076 -0.4173804416 S2 -0.0456008000 3 C8_0 C 0.5481448218 1.6425266935 -0.4344154105 C3 0.4517458000 2 C11_0 C 0.4526281321 1.4457843019 -0.3298409842 C3 0.0995224000 2 N0_0 N 0.5909297197 1.7384361625 -0.5011028838 N -0.5066723000 2 C9_0 C 0.5401226834 1.6998001031 -0.3736597389 C3 -0.4854364000 2 C1_0 C 0.3932804312 1.3159506155 -0.2815055271 C4 -0.1639421000 3 C10_0 C 0.4856332371 1.5834224755 -0.3149385973 C3 -0.1193350000 2 C2_0 C 0.6489420694 1.7305239394 -0.5380788267 C3 0.4659746000 2 H0_0 H 0.5796794796 1.8343911579 -0.5297079781 H 0.3325750000 0 C0_0 C 0.5782053822 1.8768176637 -0.3686250268 C2 0.5043514000 1 H1_0 H 0.3798462388 1.3180895310 -0.2293640812 H 0.0677642000 0 H2_0 H 0.3896984054 1.0573865726 -0.2940239315 H 0.0677642000 0 H3_0 H 0.3639358427 1.4716046436 -0.2834574458 H 0.0677642000 0 H8_0 H 0.4706011528 1.6103815857 -0.2627520924 H 0.1201610000 0 C3_0 C 0.6853658208 1.8753333967 -0.6051701813 C3 -0.3694294000 2 C7_0 C 0.6754191571 1.5759486942 -0.5133663575 C3 -0.1393062000 2 N2_0 N 0.6088646940 2.0263365647 -0.3631258077 N -0.4826460000 1 N1_0 N 0.6636503725 2.0438531913 -0.6354731148 N 0.6580224000 2 C4_0 C 0.7448444268 1.8625135637 -0.6442391455 C3 -0.0094750000 2 C6_0 C 0.7340814320 1.5693112827 -0.5526264046 C3 -0.1201610000 2 H7_0 H 0.6492448244 1.4553751346 -0.4633736867 H 0.1201610000 0 O0_0 O 0.6101823028 2.0485829226 -0.6038169335 O1 -0.3770620000 2 O1_0 O 0.6970237306 2.1867433346 -0.6916243220 O1 -0.3770620000 2 C5_0 C 0.7693882400 1.7126081168 -0.6183223949 C3 -0.1201610000 2 H4_0 H 0.7701908916 1.9731343499 -0.6950442133 H 0.1201610000 0 H6_0 H 0.7534894286 1.4469638620 -0.5325566399 H 0.1201610000 0 H5_0 H 0.8154006942 1.7016475706 -0.6480335761 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1357 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.5756027827 _cell_length_b 14.8094476573 _cell_length_c 7.6172614825 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.8889867577 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3841215802 0.0277401138 0.7953425578 S2 -0.0456008000 3 C8_0 C -0.3650637506 0.1263483051 0.6802226279 C3 0.4517458000 2 C11_0 C -0.3173418004 -0.0275926461 0.6998504627 C3 0.0995224000 2 N0_0 N -0.3953766024 0.2077360862 0.7038089581 N -0.5066723000 2 C9_0 C -0.3088172147 0.1152736931 0.5689933771 C3 -0.4854364000 2 C1_0 C -0.3041449856 -0.1218237915 0.7516901933 C4 -0.1639421000 3 C10_0 C -0.2821828715 0.0277428953 0.5830284597 C3 -0.1193350000 2 C2_0 C -0.4531696365 0.2286266238 0.7893936042 C3 0.4659746000 2 H0_0 H -0.3696466264 0.2650831749 0.6663729519 H 0.3325750000 0 C0_0 C -0.2823731849 0.1849475617 0.4581179765 C2 0.5043514000 1 H1_0 H -0.2597787529 -0.1441899320 0.6795522700 H 0.0677642000 0 H2_0 H -0.3405806771 -0.1692322607 0.7219431257 H 0.0677642000 0 H3_0 H -0.3000289389 -0.1272531181 0.8936672198 H 0.0677642000 0 H8_0 H -0.2380734228 0.0069393293 0.5095087404 H 0.1201610000 0 C3_0 C -0.4708240584 0.3207395150 0.8267202289 C3 -0.3694294000 2 C7_0 C -0.4984378507 0.1619225959 0.8425262614 C3 -0.1393062000 2 N2_0 N -0.2611344786 0.2430097058 0.3650065175 N -0.4826460000 1 N1_0 N -0.4299738929 0.3949626994 0.7746296235 N 0.6580224000 2 C4_0 C -0.5295491895 0.3419675483 0.9187650042 C3 -0.0094750000 2 C6_0 C -0.5564167137 0.1845544395 0.9299674385 C3 -0.1201610000 2 H7_0 H -0.4891166717 0.0917247144 0.8063260691 H 0.1201610000 0 O0_0 O -0.4467366289 0.4735760932 0.8162642617 O1 -0.3770620000 2 O1_0 O -0.3773425567 0.3793605517 0.6864288504 O1 -0.3770620000 2 C5_0 C -0.5722407819 0.2746837061 0.9715879174 C3 -0.1201610000 2 H4_0 H -0.5400270076 0.4126152180 0.9480131894 H 0.1201610000 0 H6_0 H -0.5903175065 0.1307576421 0.9629153702 H 0.1201610000 0 H5_0 H -0.6174486556 0.2918184002 1.0439553092 H 0.1201610000 0 H5_1 H -0.2623528565 0.1113570226 1.0367885321 H 0.1201610000 0 C5_1 C -0.2304280034 0.0543567874 1.0256854338 C3 -0.1201610000 2 C4_1 C -0.2429233696 -0.0213258997 1.1296229198 C3 -0.0094750000 2 C6_1 C -0.1767400455 0.0558254833 0.9007068955 C3 -0.1201610000 2 C3_1 C -0.2017344223 -0.0953818090 1.1145063673 C3 -0.3694294000 2 H4_1 H -0.2850876121 -0.0257867503 1.2235896854 H 0.1201610000 0 C7_1 C -0.1356741689 -0.0163634919 0.8828230836 C3 -0.1393062000 2 H6_1 H -0.1685233516 0.1142562614 0.8137716794 H 0.1201610000 0 N1_1 N -0.2189162687 -0.1715524113 1.2263696805 N 0.6580224000 2 C2_1 C -0.1461652852 -0.0941315157 0.9901436044 C3 0.4659746000 2 H7_1 H -0.0960662165 -0.0153533363 0.7792981712 H 0.1201610000 0 O0_1 O -0.2675632813 -0.1683014288 1.3331230296 O1 -0.3770620000 2 O1_1 O -0.1843041958 -0.2409473054 1.2151017749 O1 -0.3770620000 2 N0_1 N -0.1067007958 -0.1668353556 0.9756564746 N -0.5066723000 2 C8_1 C -0.0501769126 -0.1795269656 0.8753322471 C3 0.4517458000 2 H0_1 H -0.1253016264 -0.2205761968 1.0516765399 H 0.3325750000 0 S0_1 S 0.0035278232 -0.0963060871 0.8055646431 S2 -0.0456008000 3 C9_1 C -0.0253407307 -0.2649526601 0.8291032339 C3 -0.4854364000 2 C11_1 C 0.0583004150 -0.1739460932 0.7109989439 C3 0.0995224000 2 C0_1 C -0.0586300107 -0.3454080917 0.8736442075 C2 0.5043514000 1 C10_1 C 0.0362586281 -0.2602677400 0.7354116206 C3 -0.1193350000 2 C1_1 C 0.1190745866 -0.1421225189 0.6167203962 C4 -0.1639421000 3 N2_1 N -0.0870662225 -0.4113493775 0.9127868478 N -0.4826460000 1 H8_1 H 0.0622960301 -0.3195027314 0.6840118416 H 0.1201610000 0 H1_1 H 0.1127771966 -0.0839052620 0.5313958093 H 0.0677642000 0 H2_1 H 0.1511370883 -0.1206657579 0.7103591948 H 0.0677642000 0 H3_1 H 0.1417092317 -0.1972314776 0.5366775338 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1358 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3311953486 _cell_length_b 4.3475364365 _cell_length_c 37.9870750183 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.7108213868 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7807386588 0.3258954865 0.1682568400 S2 -0.0456008000 3 C8_0 C -0.5838660249 0.2703119374 0.1502226216 C3 0.4517458000 2 C11_0 C -0.7000078803 0.0938207685 0.2050253863 C3 0.0995224000 2 N0_0 N -0.5487828355 0.3887468053 0.1188844941 N -0.5066723000 2 C9_0 C -0.4600323814 0.0724899608 0.1722799787 C3 -0.4854364000 2 C1_0 C -0.8202799710 0.0272234747 0.2317288900 C4 -0.1639421000 3 C10_0 C -0.5285916858 -0.0228679274 0.2034023497 C3 -0.1193350000 2 C2_0 C -0.6474867976 0.5863093888 0.0942201536 C3 0.4659746000 2 H0_0 H -0.4249418344 0.3250450748 0.1113091391 H 0.3325750000 0 C0_0 C -0.2946003888 -0.0370686360 0.1629740247 C2 0.5043514000 1 H1_0 H -0.9459348036 -0.0974494206 0.2189952942 H 0.0677642000 0 H2_0 H -0.8657830632 0.2376060569 0.2436504325 H 0.0677642000 0 H3_0 H -0.7442646971 -0.1156573303 0.2534486805 H 0.0677642000 0 H8_0 H -0.4548024917 -0.1809701780 0.2232483119 H 0.1201610000 0 C3_0 C -0.5738208374 0.6744138622 0.0632531613 C3 -0.3694294000 2 C7_0 C -0.8208666321 0.7124485056 0.0975951530 C3 -0.1393062000 2 N2_0 N -0.1595946596 -0.1358547846 0.1547871057 N -0.4826460000 1 N1_0 N -0.3997551247 0.5602887533 0.0562522183 N 0.6580224000 2 C4_0 C -0.6717003627 0.8780003068 0.0378564297 C3 -0.0094750000 2 C6_0 C -0.9145329351 0.9146283498 0.0723313420 C3 -0.1201610000 2 H7_0 H -0.8852042214 0.6553370754 0.1203406607 H 0.1201610000 0 O0_0 O -0.3082705956 0.3682795159 0.0777742679 O1 -0.3770620000 2 O1_0 O -0.3418526106 0.6499743979 0.0292925842 O1 -0.3770620000 2 C5_0 C -0.8399738501 0.9999947914 0.0423078009 C3 -0.1201610000 2 H4_0 H -0.6121967610 0.9379486315 0.0146463777 H 0.1201610000 0 H6_0 H -1.0468811214 1.0102782218 0.0761630315 H 0.1201610000 0 H5_0 H -0.9126217927 1.1622775111 0.0227802820 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1359 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 12.3968658273 _cell_length_b 10.6969414003 _cell_length_c 20.7974484606 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.7504664713 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2323511358 0.5596609699 0.3207956260 S2 -0.0456008000 3 C8_0 C -0.1410800190 0.4817232911 0.3490551232 C3 0.4517458000 2 C11_0 C -0.2682680751 0.4237566287 0.2897434717 C3 0.0995224000 2 N0_0 N -0.0755103858 0.5336215656 0.3792618579 N -0.5066723000 2 C9_0 C -0.1408775447 0.3531133563 0.3355179644 C3 -0.4854364000 2 C1_0 C -0.3507680228 0.4296073470 0.2568133804 C4 -0.1639421000 3 C10_0 C -0.2127898298 0.3226537015 0.3014200514 C3 -0.1193350000 2 C2_0 C -0.0737462254 0.6521696840 0.4034610920 C3 0.4659746000 2 H0_0 H -0.0167310210 0.4746017279 0.3871092273 H 0.3325750000 0 C0_0 C -0.0766360401 0.2648126805 0.3541864539 C2 0.5043514000 1 H1_0 H -0.3876513796 0.3361601322 0.2573365006 H 0.0677642000 0 H2_0 H -0.2992960559 0.4618747499 0.1986690970 H 0.0677642000 0 H3_0 H -0.4300210821 0.4929368096 0.2885524713 H 0.0677642000 0 H8_0 H -0.2223106804 0.2277452276 0.2862501167 H 0.1201610000 0 C3_0 C 0.0050136737 0.6813863032 0.4336471185 C3 -0.3694294000 2 C7_0 C -0.1480192624 0.7507066440 0.4014837373 C3 -0.1393062000 2 N2_0 N -0.0224385534 0.1919079611 0.3693442024 N -0.4826460000 1 N1_0 N 0.0903472266 0.5934078539 0.4352742415 N 0.6580224000 2 C4_0 C 0.0033718768 0.8009370575 0.4621982301 C3 -0.0094750000 2 C6_0 C -0.1461264021 0.8685839063 0.4282679247 C3 -0.1201610000 2 H7_0 H -0.2116707276 0.7339973908 0.3808393185 H 0.1201610000 0 O0_0 O 0.0939969738 0.4823578233 0.4119288740 O1 -0.3770620000 2 O1_0 O 0.1610640594 0.6262162367 0.4584862001 O1 -0.3770620000 2 C5_0 C -0.0708916648 0.8942648566 0.4593770751 C3 -0.1201610000 2 H4_0 H 0.0624893944 0.8157467358 0.4863055000 H 0.1201610000 0 H6_0 H -0.2059736447 0.9416133191 0.4265292837 H 0.1201610000 0 H5_0 H -0.0708708485 0.9874496407 0.4801782849 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1360 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.9825780311 _cell_length_b 8.9951325444 _cell_length_c 13.2654767933 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.9361700624 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5441964647 1.4383793655 -0.8889007342 S2 -0.0456008000 3 C8_0 C 0.5607675954 1.6235918035 -0.9208594599 C3 0.4517458000 2 C11_0 C 0.6279485305 1.3891391070 -0.9323625033 C3 0.0995224000 2 N0_0 N 0.5167030563 1.7400421843 -0.8995415228 N -0.5066723000 2 C9_0 C 0.6295058277 1.6438479928 -0.9670189115 C3 -0.4854364000 2 C1_0 C 0.6491401458 1.2325109423 -0.9252362020 C4 -0.1639421000 3 C10_0 C 0.6667748936 1.5100453295 -0.9718002106 C3 -0.1193350000 2 C2_0 C 0.4493173914 1.7473254174 -0.8531012546 C3 0.4659746000 2 H0_0 H 0.5370312619 1.8457573565 -0.9151689548 H 0.3325750000 0 C0_0 C 0.6583685080 1.7831047933 -1.0009641127 C2 0.5043514000 1 H1_0 H 0.6411963151 1.1620762482 -0.9880532313 H 0.0677642000 0 H2_0 H 0.6221661424 1.1812942785 -0.8497434724 H 0.0677642000 0 H3_0 H 0.7025940411 1.2307215336 -0.9323975184 H 0.0677642000 0 H8_0 H 0.7209527155 1.5066549255 -1.0006171525 H 0.1201610000 0 C3_0 C 0.4169444386 1.8893622237 -0.8289878761 C3 -0.3694294000 2 C7_0 C 0.4082730962 1.6200255753 -0.8265232368 C3 -0.1393062000 2 N2_0 N 0.6825107131 1.8987636670 -1.0299420250 N -0.4826460000 1 N1_0 N 0.4524413369 2.0274912601 -0.8519014544 N 0.6580224000 2 C4_0 C 0.3477503518 1.8985209542 -0.7808268304 C3 -0.0094750000 2 C6_0 C 0.3403571857 1.6320392537 -0.7788031759 C3 -0.1201610000 2 H7_0 H 0.4298398668 1.5098293003 -0.8451315430 H 0.1201610000 0 O0_0 O 0.5151591955 2.0258996041 -0.8945170893 O1 -0.3770620000 2 O1_0 O 0.4215100783 2.1471412702 -0.8298204856 O1 -0.3770620000 2 C5_0 C 0.3094054184 1.7715987803 -0.7552815564 C3 -0.1201610000 2 H4_0 H 0.3259313498 2.0087854777 -0.7653853419 H 0.1201610000 0 H6_0 H 0.3107810983 1.5307938818 -0.7590423853 H 0.1201610000 0 H5_0 H 0.2559868825 1.7791056365 -0.7168021857 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1361 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4918295653 _cell_length_b 4.2057846168 _cell_length_c 26.5449155206 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.9544313996 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2247031015 0.5538728501 0.4423910716 S2 -0.0456008000 3 C8_0 C 0.2713273617 0.3657912481 0.3946530364 C3 0.4517458000 2 C11_0 C 0.0748388299 0.5936541486 0.4006011954 C3 0.0995224000 2 N0_0 N 0.3925611185 0.2647715350 0.4071194393 N -0.5066723000 2 C9_0 C 0.1726760713 0.3362197033 0.3473111295 C3 -0.4854364000 2 C1_0 C -0.0203654974 0.7413837783 0.4202764905 C4 -0.1639421000 3 C10_0 C 0.0613032296 0.4695803373 0.3511887445 C3 -0.1193350000 2 C2_0 C 0.4731155388 0.3493207434 0.3809831531 C3 0.4659746000 2 H0_0 H 0.4322629819 0.1439955712 0.4421713615 H 0.3325750000 0 C0_0 C 0.1807040315 0.1813023153 0.3013544631 C2 0.5043514000 1 H1_0 H 0.0109964388 0.9680604450 0.4407074972 H 0.0677642000 0 H2_0 H -0.0454394205 0.5864988410 0.4485670527 H 0.0677642000 0 H3_0 H -0.1042510238 0.7860699649 0.3866468067 H 0.0677642000 0 H8_0 H -0.0251426920 0.4702801306 0.3182175322 H 0.1201610000 0 C3_0 C 0.5983852521 0.2448065104 0.3980797270 C3 -0.3694294000 2 C7_0 C 0.4362303336 0.5505961038 0.3359218854 C3 -0.1393062000 2 N2_0 N 0.1877418506 0.0515820051 0.2634302279 N -0.4826460000 1 N1_0 N 0.6492378024 0.0485091078 0.4440802415 N 0.6580224000 2 C4_0 C 0.6782705384 0.3319068332 0.3699173562 C3 -0.0094750000 2 C6_0 C 0.5164448182 0.6351226664 0.3091717287 C3 -0.1201610000 2 H7_0 H 0.3430148487 0.6441778684 0.3224289012 H 0.1201610000 0 O0_0 O 0.5800007463 -0.0444730488 0.4698065977 O1 -0.3770620000 2 O1_0 O 0.7602199349 -0.0246033075 0.4580580967 O1 -0.3770620000 2 C5_0 C 0.6385389881 0.5236336458 0.3254049399 C3 -0.1201610000 2 H4_0 H 0.7719224617 0.2419348699 0.3845583059 H 0.1201610000 0 H6_0 H 0.4834639500 0.7929174129 0.2749152746 H 0.1201610000 0 H5_0 H 0.7002746789 0.5854259700 0.3032295196 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1362 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.3741262095 _cell_length_b 8.1083467017 _cell_length_c 13.9478634251 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.2783751499 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3349418357 0.5470472918 0.5264078719 S2 -0.0456008000 3 C8_0 C -1.3782886303 0.3417828156 0.5492417504 C3 0.4517458000 2 C11_0 C -1.1804114447 0.5008348404 0.4254799875 C3 0.0995224000 2 N0_0 N -1.4937535529 0.2790126356 0.6250726906 N -0.5066723000 2 C9_0 C -1.2759852599 0.2412428313 0.4777400141 C3 -0.4854364000 2 C1_0 C -1.0845441970 0.6332890942 0.3706172981 C4 -0.1639421000 3 C10_0 C -1.1646741060 0.3342567398 0.4087048293 C3 -0.1193350000 2 C2_0 C -1.6054670463 0.3527613685 0.6985077802 C3 0.4659746000 2 H0_0 H -1.5020536050 0.1514220188 0.6293281164 H 0.3325750000 0 C0_0 C -1.2850869625 0.0684841799 0.4747227720 C2 0.5043514000 1 H1_0 H -1.0657371979 0.6958210768 0.4305508739 H 0.0677642000 0 H2_0 H -1.1154204740 0.7283383917 0.3337896460 H 0.0677642000 0 H3_0 H -0.9959719382 0.5785602110 0.3059370352 H 0.0677642000 0 H8_0 H -1.0759507048 0.2780036261 0.3478239197 H 0.1201610000 0 C3_0 C -1.7144716330 0.2530548555 0.7655746436 C3 -0.3694294000 2 C7_0 C -1.6219913185 0.5257138893 0.7116726662 C3 -0.1393062000 2 N2_0 N -1.2944845194 -0.0750545220 0.4728089908 N -0.4826460000 1 N1_0 N -1.7117853771 0.0767446107 0.7608988609 N 0.6580224000 2 C4_0 C -1.8312348680 0.3261434032 0.8395305812 C3 -0.0094750000 2 C6_0 C -1.7378339451 0.5950398336 0.7842097079 C3 -0.1201610000 2 H7_0 H -1.5431241546 0.6081301654 0.6633002797 H 0.1201610000 0 O0_0 O -1.6081792364 0.0023309641 0.7018572295 O1 -0.3770620000 2 O1_0 O -1.8120976072 -0.0014120889 0.8166543504 O1 -0.3770620000 2 C5_0 C -1.8437085764 0.4952858177 0.8488393303 C3 -0.1201610000 2 H4_0 H -1.9103425084 0.2440538170 0.8882303627 H 0.1201610000 0 H6_0 H -1.7463079541 0.7289672098 0.7903171857 H 0.1201610000 0 H5_0 H -1.9347065388 0.5509972144 0.9053849015 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1363 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8768031503 _cell_length_b 13.8818557114 _cell_length_c 8.1946922978 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.0457388047 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1990948511 0.3301234168 -0.0055056140 S2 -0.0456008000 3 C8_0 C -0.1950484106 0.4197942376 0.1402526281 C3 0.4517458000 2 C11_0 C -0.3560469789 0.3501071964 -0.0109523434 C3 0.0995224000 2 N0_0 N -0.0918961509 0.4508024882 0.1987473521 N -0.5066723000 2 C9_0 C -0.3140141606 0.4619657386 0.1854357968 C3 -0.4854364000 2 C1_0 C -0.4194916090 0.2920382632 -0.1238902187 C4 -0.1639421000 3 C10_0 C -0.4034692513 0.4217193437 0.0975345757 C3 -0.1193350000 2 C2_0 C 0.0248078369 0.4111719517 0.1888259768 C3 0.4659746000 2 H0_0 H -0.1013108368 0.5134386851 0.2686573264 H 0.3325750000 0 C0_0 C -0.3433590026 0.5355588006 0.3050205849 C2 0.5043514000 1 H1_0 H -0.3742130230 0.3021030718 -0.2545410051 H 0.0677642000 0 H2_0 H -0.5173934061 0.3148664911 -0.1106257272 H 0.0677642000 0 H3_0 H -0.4190465151 0.2145948281 -0.0957587552 H 0.0677642000 0 H8_0 H -0.5001439717 0.4458255345 0.1164134293 H 0.1201610000 0 C3_0 C 0.1179483436 0.4591948961 0.2621555071 C3 -0.3694294000 2 C7_0 C 0.0598784789 0.3222581987 0.1099304939 C3 -0.1393062000 2 N2_0 N -0.3704042292 0.5966126587 0.4041005438 N -0.4826460000 1 N1_0 N 0.0947167408 0.5484253041 0.3503786781 N 0.6580224000 2 C4_0 C 0.2369270068 0.4182951412 0.2557766861 C3 -0.0094750000 2 C6_0 C 0.1778136235 0.2834597233 0.1043823973 C3 -0.1201610000 2 H7_0 H -0.0072091077 0.2803206523 0.0568536307 H 0.1201610000 0 O0_0 O -0.0125954568 0.5871791433 0.3654351661 O1 -0.3770620000 2 O1_0 O 0.1792584126 0.5866256592 0.4111867434 O1 -0.3770620000 2 C5_0 C 0.2674664519 0.3311577349 0.1773998471 C3 -0.1201610000 2 H4_0 H 0.3018899572 0.4562434772 0.3187394873 H 0.1201610000 0 H6_0 H 0.2001858928 0.2139653770 0.0447351062 H 0.1201610000 0 H5_0 H 0.3584931480 0.2982364116 0.1757076933 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1364 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.4594894943 _cell_length_b 21.0299728393 _cell_length_c 9.0895689757 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.1034961608 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0720836352 0.1459886159 0.8491881237 S2 -0.0456008000 3 C8_0 C 0.1835133617 0.1408953882 1.0178154234 C3 0.4517458000 2 C11_0 C -0.0800134375 0.0662921161 0.7954968859 C3 0.0995224000 2 N0_0 N 0.2988276186 0.1882011099 1.1310520171 N -0.5066723000 2 C9_0 C 0.2595752848 0.0788345759 1.0296236514 C3 -0.4854364000 2 C1_0 C -0.2713507628 0.0386752826 0.6463029687 C4 -0.1639421000 3 C10_0 C 0.1067783982 0.0371168664 0.9031510662 C3 -0.1193350000 2 C2_0 C 0.2720256536 0.2528371073 1.1229463449 C3 0.4659746000 2 H0_0 H 0.4331857254 0.1749072923 1.2442256602 H 0.3325750000 0 C0_0 C 0.4690328609 0.0620748108 1.1461783432 C2 0.5043514000 1 H1_0 H -0.2977173172 0.0574614704 0.5238424649 H 0.0677642000 0 H2_0 H -0.4125065156 0.0481456004 0.6518722225 H 0.0677642000 0 H3_0 H -0.2523792523 -0.0130410641 0.6454466961 H 0.0677642000 0 H8_0 H 0.1384430713 -0.0123375974 0.8899471457 H 0.1201610000 0 C3_0 C 0.4101067476 0.2915404348 1.2681509987 C3 -0.3694294000 2 C7_0 C 0.1133948541 0.2845581840 0.9758512991 C3 -0.1393062000 2 N2_0 N 0.6451970040 0.0492132729 1.2417476539 N -0.4826460000 1 N1_0 N 0.5735954959 0.2651568717 1.4270785123 N 0.6580224000 2 C4_0 C 0.3871245111 0.3580249656 1.2607169759 C3 -0.0094750000 2 C6_0 C 0.0917992659 0.3499942916 0.9725686616 C3 -0.1201610000 2 H7_0 H 0.0063019140 0.2577981878 0.8608816574 H 0.1201610000 0 O0_0 O 0.6758767768 0.3007724519 1.5531941734 O1 -0.3770620000 2 O1_0 O 0.6107665382 0.2059913903 1.4367124271 O1 -0.3770620000 2 C5_0 C 0.2291363367 0.3874469676 1.1151951244 C3 -0.1201610000 2 H4_0 H 0.4971808057 0.3851418265 1.3736063786 H 0.1201610000 0 H6_0 H -0.0351101473 0.3723286178 0.8573486345 H 0.1201610000 0 H5_0 H 0.2113923820 0.4389222159 1.1129603758 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1365 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 44.2915197794 _cell_length_b 26.8258065348 _cell_length_c 3.9506383292 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2316691265 -0.3190696780 0.0814170407 S2 -0.0456008000 3 C8_0 C -0.2123950061 -0.3752486853 0.0958700659 C3 0.4517458000 2 C11_0 C -0.2639706294 -0.3462028144 -0.0871382988 C3 0.0995224000 2 N0_0 N -0.1840023923 -0.3822010493 0.2309459627 N -0.5066723000 2 C9_0 C -0.2310292043 -0.4135887516 -0.0210931151 C3 -0.4854364000 2 C1_0 C -0.2905507747 -0.3149032081 -0.1800645115 C4 -0.1639421000 3 C10_0 C -0.2602292601 -0.3965495738 -0.1238602962 C3 -0.1193350000 2 C2_0 C -0.1583508931 -0.3541446028 0.1880420499 C3 0.4659746000 2 H0_0 H -0.1797025976 -0.4150291078 0.3586431406 H 0.3325750000 0 C0_0 C -0.2209226552 -0.4634555880 -0.0455247250 C2 0.5043514000 1 H1_0 H -0.3023560828 -0.3000961152 0.0432639724 H 0.0677642000 0 H2_0 H -0.3068648346 -0.3372754135 -0.3227060890 H 0.0677642000 0 H3_0 H -0.2839847063 -0.2830182997 -0.3390095877 H 0.0677642000 0 H8_0 H -0.2770962938 -0.4213719941 -0.2323700524 H 0.1201610000 0 C3_0 C -0.1300795248 -0.3702619715 0.3258015174 C3 -0.3694294000 2 C7_0 C -0.1581291026 -0.3093008316 0.0009966434 C3 -0.1393062000 2 N2_0 N -0.2119662384 -0.5043656533 -0.0680971995 N -0.4826460000 1 N1_0 N -0.1273839285 -0.4144834120 0.5266078421 N 0.6580224000 2 C4_0 C -0.1035923485 -0.3423966015 0.2724326192 C3 -0.0094750000 2 C6_0 C -0.1318056122 -0.2824592936 -0.0491633735 C3 -0.1201610000 2 H7_0 H -0.1789966361 -0.2963740754 -0.1147288191 H 0.1201610000 0 O0_0 O -0.1508023386 -0.4394431160 0.5985167028 O1 -0.3770620000 2 O1_0 O -0.1020611779 -0.4275542472 0.6324791540 O1 -0.3770620000 2 C5_0 C -0.1042215864 -0.2989013725 0.0862933056 C3 -0.1201610000 2 H4_0 H -0.0827810201 -0.3558769475 0.3857091671 H 0.1201610000 0 H6_0 H -0.1325768274 -0.2487620505 -0.2034151374 H 0.1201610000 0 H5_0 H -0.0836036138 -0.2777790516 0.0445582926 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1366 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.2059575746 _cell_length_b 7.0377070865 _cell_length_c 15.0322078442 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.1031849464 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6197703567 1.1010628848 -0.5605279111 S2 -0.0456008000 3 C8_0 C 0.6268563929 1.1029415806 -0.4474982299 C3 0.4517458000 2 C11_0 C 0.5515285734 1.2053992209 -0.5461239473 C3 0.0995224000 2 N0_0 N 0.6720881922 1.0309682757 -0.4060388508 N -0.5066723000 2 C9_0 C 0.5770907037 1.1812937199 -0.4001298496 C3 -0.4854364000 2 C1_0 C 0.5206091055 1.2489274290 -0.6261219380 C4 -0.1639421000 3 C10_0 C 0.5345687625 1.2375664925 -0.4574564660 C3 -0.1193350000 2 C2_0 C 0.7283456902 0.9910797714 -0.4364429876 C3 0.4659746000 2 H0_0 H 0.6643626728 1.0060721570 -0.3379093880 H 0.3325750000 0 C0_0 C 0.5724611507 1.2055865049 -0.3065855872 C2 0.5043514000 1 H1_0 H 0.5196612487 1.1248647948 -0.6703704543 H 0.0677642000 0 H2_0 H 0.5412714781 1.3668771453 -0.6656571640 H 0.0677642000 0 H3_0 H 0.4757241005 1.2902139945 -0.6046222686 H 0.0677642000 0 H8_0 H 0.4929129705 1.2976209539 -0.4319190770 H 0.1201610000 0 C3_0 C 0.7670031906 0.9196397013 -0.3757275843 C3 -0.3694294000 2 C7_0 C 0.7518105878 1.0187619605 -0.5259890457 C3 -0.1393062000 2 N2_0 N 0.5702311122 1.2254464111 -0.2288907575 N -0.4826460000 1 N1_0 N 0.7482333999 0.8769827029 -0.2841287995 N 0.6580224000 2 C4_0 C 0.8254865361 0.8825321867 -0.4042588394 C3 -0.0094750000 2 C6_0 C 0.8092958278 0.9782228168 -0.5531873535 C3 -0.1201610000 2 H7_0 H 0.7250208290 1.0753088233 -0.5750760592 H 0.1201610000 0 O0_0 O 0.6952067917 0.8950379821 -0.2553463951 O1 -0.3770620000 2 O1_0 O 0.7842822855 0.8195510039 -0.2342225195 O1 -0.3770620000 2 C5_0 C 0.8466151532 0.9102591342 -0.4925375188 C3 -0.1201610000 2 H4_0 H 0.8531014523 0.8294564399 -0.3554195225 H 0.1201610000 0 H6_0 H 0.8251275134 1.0019071932 -0.6230909568 H 0.1201610000 0 H5_0 H 0.8918726512 0.8802157104 -0.5144434234 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1367 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2209589177 _cell_length_b 13.1438058928 _cell_length_c 11.8107717430 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.9855241466 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0472808787 0.6386117820 0.6773337561 S2 -0.0456008000 3 C8_0 C -0.2638746314 0.6204601911 0.7181689748 C3 0.4517458000 2 C11_0 C -0.0330994808 0.6316422697 0.5278140860 C3 0.0995224000 2 N0_0 N -0.3710310952 0.6213549934 0.8300914207 N -0.5066723000 2 C9_0 C -0.3220230268 0.6088157429 0.6177537917 C3 -0.4854364000 2 C1_0 C 0.1317276441 0.6459428706 0.4371742653 C4 -0.1639421000 3 C10_0 C -0.1889217875 0.6149148605 0.5109189406 C3 -0.1193350000 2 C2_0 C -0.3418567910 0.6207697354 0.9386654378 C3 0.4659746000 2 H0_0 H -0.4997979895 0.6214345484 0.8375112227 H 0.3325750000 0 C0_0 C -0.4936406977 0.5937721080 0.6233173727 C2 0.5043514000 1 H1_0 H 0.2349096850 0.6072884607 0.4622519436 H 0.0677642000 0 H2_0 H 0.1650692242 0.7270882036 0.4250711528 H 0.0677642000 0 H3_0 H 0.1230998474 0.6158529584 0.3524001500 H 0.0677642000 0 H8_0 H -0.2093354395 0.6046382561 0.4245989564 H 0.1201610000 0 C3_0 C -0.4815049715 0.6261105239 1.0433009615 C3 -0.3694294000 2 C7_0 C -0.1783396548 0.6132590915 0.9551200726 C3 -0.1393062000 2 N2_0 N -0.6368456914 0.5815245790 0.6289057445 N -0.4826460000 1 N1_0 N -0.6541480807 0.6296878142 1.0398887750 N 0.6580224000 2 C4_0 C -0.4537374296 0.6259187363 1.1556221981 C3 -0.0094750000 2 C6_0 C -0.1539943201 0.6124300335 1.0663989435 C3 -0.1201610000 2 H7_0 H -0.0683419568 0.6060523870 0.8792762295 H 0.1201610000 0 O0_0 O -0.6872511724 0.6271004028 0.9410270156 O1 -0.3770620000 2 O1_0 O -0.7698959328 0.6341921934 1.1337327045 O1 -0.3770620000 2 C5_0 C -0.2919789794 0.6193861471 1.1676033309 C3 -0.1201610000 2 H4_0 H -0.5639947890 0.6302933604 1.2316717884 H 0.1201610000 0 H6_0 H -0.0255094502 0.6065660776 1.0747853365 H 0.1201610000 0 H5_0 H -0.2720521559 0.6177127089 1.2548191378 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1368 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.1280349238 _cell_length_b 7.6126106121 _cell_length_c 21.8121972734 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.1353222968 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4832922110 0.3825362305 0.8316247706 S2 -0.0456008000 3 C8_0 C -1.4436833842 0.3650940255 0.8894772009 C3 0.4517458000 2 C11_0 C -1.3859965045 0.4926847846 0.7660053392 C3 0.0995224000 2 N0_0 N -1.4875913508 0.2915297538 0.9569526041 N -0.5066723000 2 C9_0 C -1.3563665049 0.4433322439 0.8575864059 C3 -0.4854364000 2 C1_0 C -1.3789049208 0.5497665776 0.6977406879 C4 -0.1639421000 3 C10_0 C -1.3252288371 0.5159820159 0.7879998179 C3 -0.1193350000 2 C2_0 C -1.5695993544 0.2040860534 0.9961584261 C3 0.4659746000 2 H0_0 H -1.4537253929 0.2966224951 0.9847814206 H 0.3325750000 0 C0_0 C -1.3051793244 0.4424976539 0.8911207771 C2 0.5043514000 1 H1_0 H -1.3098775981 0.5214917621 0.6511722223 H 0.0677642000 0 H2_0 H -1.3905469725 0.6921497558 0.6988124573 H 0.0677642000 0 H3_0 H -1.4292461943 0.4834142530 0.6890596752 H 0.0677642000 0 H8_0 H -1.2605892604 0.5869139679 0.7569427856 H 0.1201610000 0 C3_0 C -1.5973369658 0.1322039019 1.0656631134 C3 -0.3694294000 2 C7_0 C -1.6297981261 0.1778065383 0.9712142976 C3 -0.1393062000 2 N2_0 N -1.2632401705 0.4367012876 0.9195095286 N -0.4826460000 1 N1_0 N -1.5414861428 0.1446102151 1.0966259863 N 0.6580224000 2 C4_0 C -1.6815322735 0.0429194549 1.1062706498 C3 -0.0094750000 2 C6_0 C -1.7118731457 0.0879418703 1.0116796670 C3 -0.1201610000 2 H7_0 H -1.6119501631 0.2293112079 0.9189526481 H 0.1201610000 0 O0_0 O -1.5661620280 0.0680470356 1.1547469273 O1 -0.3770620000 2 O1_0 O -1.4673590360 0.2319639676 1.0639819817 O1 -0.3770620000 2 C5_0 C -1.7385250286 0.0206844112 1.0799606460 C3 -0.1201610000 2 H4_0 H -1.7001194240 -0.0083741976 1.1587562395 H 0.1201610000 0 H6_0 H -1.7559445630 0.0686008391 0.9900241208 H 0.1201610000 0 H5_0 H -1.8030416111 -0.0498860291 1.1115313911 H 0.1201610000 0 H5_1 H -1.3734779980 0.1230158626 0.6995087350 H 0.1201610000 0 C5_1 C -1.3093681550 0.0621607917 0.6583449508 C3 -0.1201610000 2 C4_1 C -1.2550698871 -0.0235488484 0.6781690375 C3 -0.0094750000 2 C6_1 C -1.2804627383 0.0700189440 0.5849030612 C3 -0.1201610000 2 C3_1 C -1.1717122709 -0.1023312640 0.6260171165 C3 -0.3694294000 2 H4_1 H -1.2757370502 -0.0330144621 0.7344411436 H 0.1201610000 0 C7_1 C -1.1991564019 -0.0081567274 0.5327931196 C3 -0.1393062000 2 H6_1 H -1.3218836205 0.1382367350 0.5678551766 H 0.1201610000 0 N1_1 N -1.1197376411 -0.1859460782 0.6518857926 N 0.6580224000 2 C2_1 C -1.1416385791 -0.0973087271 0.5508459159 C3 0.4659746000 2 H7_1 H -1.1809309345 0.0024655244 0.4770829712 H 0.1201610000 0 O0_1 O -1.1530209753 -0.1965910847 0.7185562358 O1 -0.3770620000 2 O1_1 O -1.0409212394 -0.2476113793 0.6072507872 O1 -0.3770620000 2 N0_1 N -1.0610981496 -0.1768929417 0.5008225622 N -0.5066723000 2 C8_1 C -1.0212289552 -0.2053138087 0.4282771884 C3 0.4517458000 2 H0_1 H -1.0286329813 -0.2321433209 0.5250371424 H 0.3325750000 0 S0_1 S -1.0609480130 -0.1338906701 0.3744280270 S2 -0.0456008000 3 C9_1 C -0.9389383022 -0.2996417147 0.3866019157 C3 -0.4854364000 2 C11_1 C -0.9684114481 -0.2242028965 0.2966951461 C3 0.0995224000 2 C0_1 C -0.8913842779 -0.3786717092 0.4159277418 C2 0.5043514000 1 C10_1 C -0.9102449687 -0.3083592336 0.3121278417 C3 -0.1193350000 2 C1_1 C -0.9613990033 -0.2019900578 0.2260545961 C4 -0.1639421000 3 N2_1 N -0.8520726843 -0.4454579634 0.4403335613 N -0.4826460000 1 H8_1 H -0.8480852660 -0.3754839132 0.2717377989 H 0.1201610000 0 H1_1 H -0.9028663906 -0.2779680099 0.1843231696 H 0.0677642000 0 H2_1 H -0.9513501474 -0.0633872136 0.2091829827 H 0.0677642000 0 H3_1 H -1.0235447311 -0.2459900804 0.2276475417 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1369 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.5079968154 _cell_length_b 3.8149946835 _cell_length_c 15.3703116525 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.9921250773 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0881694370 -0.0034504603 0.8652382013 S2 -0.0456008000 3 C8_0 C 0.0976007156 0.1190184913 0.9667398847 C3 0.4517458000 2 C11_0 C 0.0470473917 0.0897737127 0.8964647787 C3 0.0995224000 2 N0_0 N 0.1277183045 0.0857181072 0.9928628106 N -0.5066723000 2 C9_0 C 0.0695180669 0.2267940556 1.0226987718 C3 -0.4854364000 2 C1_0 C 0.0235820139 0.0467221878 0.8331031795 C4 -0.1639421000 3 C10_0 C 0.0409948918 0.2076304525 0.9816080595 C3 -0.1193350000 2 C2_0 C 0.1581462976 0.1286021668 0.9444593202 C3 0.4659746000 2 H0_0 H 0.1286743166 0.0171373018 1.0574710839 H 0.3325750000 0 C0_0 C 0.0700481386 0.3501361961 1.1089319441 C2 0.5043514000 1 H1_0 H 0.0203605797 -0.2298096183 0.8165566488 H 0.0677642000 0 H2_0 H 0.0323399995 0.1837353004 0.7710600037 H 0.0677642000 0 H3_0 H -0.0002769106 0.1538508249 0.8617066823 H 0.0677642000 0 H8_0 H 0.0168897283 0.2838745824 1.0144064022 H 0.1201610000 0 C3_0 C 0.1868027774 0.0393221523 0.9808114432 C3 -0.3694294000 2 C7_0 C 0.1628764183 0.2644786114 0.8579268033 C3 -0.1393062000 2 N2_0 N 0.0706321494 0.4568334077 1.1801133243 N -0.4826460000 1 N1_0 N 0.1852335176 -0.1100251333 1.0671846413 N 0.6580224000 2 C4_0 C 0.2180251671 0.0879318642 0.9318721434 C3 -0.0094750000 2 C6_0 C 0.1938272600 0.3117405981 0.8108938100 C3 -0.1201610000 2 H7_0 H 0.1418056893 0.3385167695 0.8278659314 H 0.1201610000 0 O0_0 O 0.1579732678 -0.1330177540 1.1168831259 O1 -0.3770620000 2 O1_0 O 0.2108376993 -0.2179399185 1.0913137571 O1 -0.3770620000 2 C5_0 C 0.2217108539 0.2245739906 0.8477725275 C3 -0.1201610000 2 H4_0 H 0.2390685071 0.0128286441 0.9616767482 H 0.1201610000 0 H6_0 H 0.1962585587 0.4159804592 0.7441919871 H 0.1201610000 0 H5_0 H 0.2460735650 0.2659351420 0.8111938740 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1370 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.0374605534 _cell_length_b 8.4483788506 _cell_length_c 22.4807798712 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6145913455 0.0644831102 0.6831777092 S2 -0.0456008000 3 C8_0 C -0.6223286631 -0.1033456897 0.7267209609 C3 0.4517458000 2 C11_0 C -0.6228536874 -0.0416394086 0.6172482360 C3 0.0995224000 2 N0_0 N -0.6216155719 -0.1104575300 0.7876049931 N -0.5066723000 2 C9_0 C -0.6280323435 -0.2381111145 0.6902877624 C3 -0.4854364000 2 C1_0 C -0.6209640388 0.0425897317 0.5589998954 C4 -0.1639421000 3 C10_0 C -0.6292196136 -0.2004912005 0.6283351749 C3 -0.1193350000 2 C2_0 C -0.6253303026 0.0060005197 0.8299335958 C3 0.4659746000 2 H0_0 H -0.6177595009 -0.2218471574 0.8066827861 H 0.3325750000 0 C0_0 C -0.6294077251 -0.3932995329 0.7129334272 C2 0.5043514000 1 H1_0 H -0.5470638308 0.1024737218 0.5515744808 H 0.0677642000 0 H2_0 H -0.6817709470 0.1327170453 0.5562087910 H 0.0677642000 0 H3_0 H -0.6321524920 -0.0433633323 0.5229605542 H 0.0677642000 0 H8_0 H -0.6327783386 -0.2893476400 0.5933523165 H 0.1201610000 0 C3_0 C -0.6201822970 -0.0326143125 0.8921644964 C3 -0.3694294000 2 C7_0 C -0.6338744871 0.1683485880 0.8156474424 C3 -0.1393062000 2 N2_0 N -0.6290784809 -0.5223843738 0.7319696991 N -0.4826460000 1 N1_0 N -0.6118717920 -0.1916382601 0.9133777604 N 0.6580224000 2 C4_0 C -0.6223416311 0.0872988336 0.9357223085 C3 -0.0094750000 2 C6_0 C -0.6353837226 0.2839278337 0.8591078249 C3 -0.1201610000 2 H7_0 H -0.6389348627 0.2076660975 0.7697381024 H 0.1201610000 0 O0_0 O -0.6102218256 -0.3050135562 0.8763494931 O1 -0.3770620000 2 O1_0 O -0.6056306713 -0.2168224013 0.9680775413 O1 -0.3770620000 2 C5_0 C -0.6294207287 0.2444634175 0.9196478798 C3 -0.1201610000 2 H4_0 H -0.6173542183 0.0512198932 0.9820613803 H 0.1201610000 0 H6_0 H -0.6403500158 0.4073666580 0.8454402156 H 0.1201610000 0 H5_0 H -0.6298376064 0.3369501226 0.9532327930 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1371 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.5670328263 _cell_length_b 7.2356087032 _cell_length_c 21.4028174755 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.9016437501 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4701806776 0.6545701100 0.6322556058 S2 -0.0456008000 3 C8_0 C -0.4247847075 0.6642996287 0.5625216143 C3 0.4517458000 2 C11_0 C -0.3755590138 0.5734294972 0.6750382222 C3 0.0995224000 2 N0_0 N -0.4640683718 0.7210652496 0.5049347070 N -0.5066723000 2 C9_0 C -0.3381387523 0.6061032369 0.5728671351 C3 -0.4854364000 2 C1_0 C -0.3749914982 0.5259033104 0.7427624451 C4 -0.1639421000 3 C10_0 C -0.3113644012 0.5573786522 0.6369732406 C3 -0.1193350000 2 C2_0 C -0.5449587725 0.7903545761 0.4863959182 C3 0.4659746000 2 H0_0 H -0.4267265314 0.7205307596 0.4679150871 H 0.3325750000 0 C0_0 C -0.2850394574 0.5960025528 0.5241784147 C2 0.5043514000 1 H1_0 H -0.4189058923 0.4096710958 0.7486082005 H 0.0677642000 0 H2_0 H -0.3964292778 0.6409193997 0.7705138132 H 0.0677642000 0 H3_0 H -0.3093385590 0.4874447633 0.7625920522 H 0.0677642000 0 H8_0 H -0.2461360151 0.5121047785 0.6539242872 H 0.1201610000 0 C3_0 C -0.5695275970 0.8433375412 0.4221182177 C3 -0.3694294000 2 C7_0 C -0.6079540006 0.8161497387 0.5279261998 C3 -0.1393062000 2 N2_0 N -0.2421720376 0.5849999402 0.4829190993 N -0.4826460000 1 N1_0 N -0.5124698017 0.8270270635 0.3743866758 N 0.6580224000 2 C4_0 C -0.6520935535 0.9155999875 0.4026207665 C3 -0.0094750000 2 C6_0 C -0.6886774859 0.8899611098 0.5078495643 C3 -0.1201610000 2 H7_0 H -0.5934367444 0.7798246134 0.5772975317 H 0.1201610000 0 O0_0 O -0.5398462433 0.8674131903 0.3189649743 O1 -0.3770620000 2 O1_0 O -0.4354335318 0.7727991340 0.3896505858 O1 -0.3770620000 2 C5_0 C -0.7117714807 0.9402835307 0.4446885922 C3 -0.1201610000 2 H4_0 H -0.6664623650 0.9543393615 0.3534211175 H 0.1201610000 0 H6_0 H -0.7338849794 0.9106895400 0.5423442275 H 0.1201610000 0 H5_0 H -0.7746328997 1.0017562507 0.4291621948 H 0.1201610000 0 H1_1 H -0.6641336099 0.6285821872 0.6994656150 H 0.0677642000 0 C1_1 C -0.7108110084 0.5273513051 0.6771019560 C4 -0.1639421000 3 C11_1 C -0.8011440596 0.5728648978 0.6883676358 C3 0.0995224000 2 H2_1 H -0.7070905920 0.5253861033 0.6262816587 H 0.0677642000 0 H3_1 H -0.6907127689 0.3902083752 0.6954984964 H 0.0677642000 0 S0_1 S -0.8295822294 0.5734745830 0.7645495955 S2 -0.0456008000 3 C10_1 C -0.8705197914 0.6189980213 0.6457454880 C3 -0.1193350000 2 C8_1 C -0.9348462320 0.6392357628 0.7398124496 C3 0.4517458000 2 C9_1 C -0.9471299939 0.6586337998 0.6741587016 C3 -0.4854364000 2 H8_1 H -0.8667608705 0.6244763584 0.5953785220 H 0.1201610000 0 N0_1 N -1.0007134102 0.6519235433 0.7767613583 N -0.5066723000 2 C0_1 C -1.0278583934 0.7134182974 0.6424598938 C2 0.5043514000 1 C2_1 C -0.9980683890 0.6843380880 0.8400969573 C3 0.4659746000 2 H0_1 H -1.0631486171 0.6260582249 0.7561318742 H 0.3325750000 0 N2_1 N -1.0957104930 0.7613856677 0.6181595262 N -0.4826460000 1 C3_1 C -1.0727723936 0.6519150154 0.8715618724 C3 -0.3694294000 2 C7_1 C -0.9236484940 0.7528369602 0.8768285972 C3 -0.1393062000 2 N1_1 N -1.1524706660 0.5839432076 0.8390603713 N 0.6580224000 2 C4_1 C -1.0710009054 0.6865380023 0.9362458090 C3 -0.0094750000 2 C6_1 C -0.9232519173 0.7882543129 0.9404177018 C3 -0.1201610000 2 H7_1 H -0.8664403855 0.7837334708 0.8540842321 H 0.1201610000 0 O0_1 O -1.1607040300 0.5733308340 0.7793910569 O1 -0.3770620000 2 O1_1 O -1.2119295723 0.5367624847 0.8695677612 O1 -0.3770620000 2 C5_1 C -0.9969484859 0.7543181849 0.9706005903 C3 -0.1201610000 2 H4_1 H -1.1299024786 0.6648930950 0.9578637372 H 0.1201610000 0 H6_1 H -0.8654077891 0.8476527590 0.9666421012 H 0.1201610000 0 H5_1 H -0.9972822827 0.7835874897 1.0203873308 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1372 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5258426046 _cell_length_b 12.0333776527 _cell_length_c 12.2419751819 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.9911241309 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2545291363 0.5681933670 -0.7349206317 S2 -0.0456008000 3 C8_0 C -1.1992484359 0.4824257032 -0.6179443738 C3 0.4517458000 2 C11_0 C -1.1783852831 0.4780925594 -0.8189617508 C3 0.0995224000 2 N0_0 N -1.2246801903 0.4993389783 -0.5133501579 N -0.5066723000 2 C9_0 C -1.1210972604 0.3871160140 -0.6438809310 C3 -0.4854364000 2 C1_0 C -1.1911870283 0.5071581147 -0.9394040335 C4 -0.1639421000 3 C10_0 C -1.1112051738 0.3857069409 -0.7584350472 C3 -0.1193350000 2 C2_0 C -1.3165161456 0.5753403663 -0.4750412662 C3 0.4659746000 2 H0_0 H -1.1775412524 0.4397414645 -0.4516578036 H 0.3325750000 0 C0_0 C -1.0593830838 0.3050027633 -0.5613443755 C2 0.5043514000 1 H1_0 H -1.1247785775 0.5838510590 -0.9466800921 H 0.0677642000 0 H2_0 H -1.3185362788 0.5195207146 -0.9896497116 H 0.0677642000 0 H3_0 H -1.1399468310 0.4394123746 -0.9785815213 H 0.0677642000 0 H8_0 H -1.0571538652 0.3181802464 -0.7948725440 H 0.1201610000 0 C3_0 C -1.3400682402 0.5633650108 -0.3639343313 C3 -0.3694294000 2 C7_0 C -1.3953034544 0.6663839379 -0.5407345199 C3 -0.1393062000 2 N2_0 N -1.0069242621 0.2411983965 -0.4880438552 N -0.4826460000 1 N1_0 N -1.2769126024 0.4705194037 -0.2912565200 N 0.6580224000 2 C4_0 C -1.4352397583 0.6401511056 -0.3236314573 C3 -0.0094750000 2 C6_0 C -1.4912377403 0.7395006359 -0.5000967323 C3 -0.1201610000 2 H7_0 H -1.3806655059 0.6796213084 -0.6251699963 H 0.1201610000 0 O0_0 O -1.3201019931 0.4572483085 -0.2026971582 O1 -0.3770620000 2 O1_0 O -1.1810274174 0.4029349499 -0.3194257975 O1 -0.3770620000 2 C5_0 C -1.5110861809 0.7278447796 -0.3904191548 C3 -0.1201610000 2 H4_0 H -1.4485167655 0.6265131747 -0.2387837293 H 0.1201610000 0 H6_0 H -1.5526836220 0.8070613940 -0.5547841937 H 0.1201610000 0 H5_0 H -1.5857400391 0.7865961941 -0.3590373008 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1373 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.1283745536 _cell_length_b 3.9202166708 _cell_length_c 17.0003127940 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.0952829999 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2729409748 0.9034334821 -0.2231941550 S2 -0.0456008000 3 C8_0 C -0.2941843289 0.8113957692 -0.1228580504 C3 0.4517458000 2 C11_0 C -0.3608941884 1.0747539102 -0.2269458316 C3 0.0995224000 2 N0_0 N -0.2473063670 0.6787296952 -0.0740939071 N -0.5066723000 2 C9_0 C -0.3676701566 0.9104247599 -0.0939919518 C3 -0.4854364000 2 C1_0 C -0.3804122910 1.2104088019 -0.3029083886 C4 -0.1639421000 3 C10_0 C -0.4045044079 1.0609916949 -0.1536910343 C3 -0.1193350000 2 C2_0 C -0.1783423898 0.5327904116 -0.0899911629 C3 0.4659746000 2 H0_0 H -0.2660381180 0.6902364991 -0.0133750041 H 0.3325750000 0 C0_0 C -0.4003779813 0.8582299479 -0.0142023889 C2 0.5043514000 1 H1_0 H -0.3371178823 1.3811900317 -0.3332546446 H 0.0677642000 0 H2_0 H -0.4326487365 1.3554842404 -0.2904418390 H 0.0677642000 0 H3_0 H -0.3885597284 1.0065075387 -0.3451016691 H 0.0677642000 0 H8_0 H -0.4616624551 1.1548356926 -0.1411426373 H 0.1201610000 0 C3_0 C -0.1395569540 0.4299567139 -0.0263038141 C3 -0.3694294000 2 C7_0 C -0.1416200911 0.4690568287 -0.1683880615 C3 -0.1393062000 2 N2_0 N -0.4259030410 0.8087645152 0.0523266846 N -0.4826460000 1 N1_0 N -0.1702264745 0.4711430978 0.0562262745 N 0.6580224000 2 C4_0 C -0.0680521321 0.2833071133 -0.0426021492 C3 -0.0094750000 2 C6_0 C -0.0717972789 0.3197808098 -0.1826576338 C3 -0.1201610000 2 H7_0 H -0.1693758529 0.5311133667 -0.2188339382 H 0.1201610000 0 O0_0 O -0.2340235707 0.6087941783 0.0742524555 O1 -0.3770620000 2 O1_0 O -0.1337807201 0.3722295231 0.1084951171 O1 -0.3770620000 2 C5_0 C -0.0334980598 0.2296107158 -0.1198227008 C3 -0.1201610000 2 H4_0 H -0.0412391133 0.2171304407 0.0082535526 H 0.1201610000 0 H6_0 H -0.0468959915 0.2692272230 -0.2441273683 H 0.1201610000 0 H5_0 H 0.0222006899 0.1183385672 -0.1313551523 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1374 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 41.4617049058 _cell_length_b 29.9008729169 _cell_length_c 3.8535422213 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1005952291 -0.0549762964 0.0276254565 S2 -0.0456008000 3 C8_0 C -0.1138206668 -0.1096629661 -0.0057460882 C3 0.4517458000 2 C11_0 C -0.0624003947 -0.0682061460 -0.1264080118 C3 0.0995224000 2 N0_0 N -0.1433018644 -0.1258501965 0.1003967856 N -0.5066723000 2 C9_0 C -0.0890487241 -0.1371936418 -0.1301260593 C3 -0.4854364000 2 C1_0 C -0.0375393307 -0.0327762933 -0.1736792591 C4 -0.1639421000 3 C10_0 C -0.0600437785 -0.1129454838 -0.1979174826 C3 -0.1193350000 2 C2_0 C -0.1722868483 -0.1043606431 0.1369724836 C3 0.4659746000 2 H0_0 H -0.1446737867 -0.1591968740 0.1703717879 H 0.3325750000 0 C0_0 C -0.0927467202 -0.1836839382 -0.1776830219 C2 0.5043514000 1 H1_0 H -0.0304097292 -0.0176523930 0.0744370008 H 0.0677642000 0 H2_0 H -0.0462346501 -0.0055095756 -0.3402241337 H 0.0677642000 0 H3_0 H -0.0159994569 -0.0473127529 -0.2939052092 H 0.0677642000 0 H8_0 H -0.0383878522 -0.1283579919 -0.3030187915 H 0.1201610000 0 C3_0 C -0.1992421454 -0.1265702372 0.2937445078 C3 -0.3694294000 2 C7_0 C -0.1773345827 -0.0600881423 0.0210150328 C3 -0.1393062000 2 N2_0 N -0.0958858493 -0.2223264595 -0.2146934013 N -0.4826460000 1 N1_0 N -0.1970924760 -0.1710397667 0.4301842439 N 0.6580224000 2 C4_0 C -0.2292097924 -0.1050086234 0.3252151274 C3 -0.0094750000 2 C6_0 C -0.2069624627 -0.0395044080 0.0562685879 C3 -0.1201610000 2 H7_0 H -0.1580876622 -0.0416734357 -0.1071331605 H 0.1201610000 0 O0_0 O -0.1716791922 -0.1936371520 0.3805904950 O1 -0.3770620000 2 O1_0 O -0.2202267596 -0.1864718481 0.5991883413 O1 -0.3770620000 2 C5_0 C -0.2332939890 -0.0617857508 0.2074239617 C3 -0.1201610000 2 H4_0 H -0.2487958696 -0.1236896397 0.4441881337 H 0.1201610000 0 H6_0 H -0.2094372304 -0.0054200724 -0.0399011864 H 0.1201610000 0 H5_0 H -0.2566996740 -0.0454622123 0.2291464740 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1375 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.0545505403 _cell_length_b 25.4747225088 _cell_length_c 8.3373821445 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.1158259487 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8790873915 0.5705380665 -0.5312029276 S2 -0.0456008000 3 C8_0 C -0.7983062846 0.5562837719 -0.7362421409 C3 0.4517458000 2 C11_0 C -1.0108364856 0.5643166049 -0.5731134582 C3 0.0995224000 2 N0_0 N -0.6792455864 0.5551753632 -0.8010280404 N -0.5066723000 2 C9_0 C -0.8729709942 0.5475448843 -0.8341251616 C3 -0.4854364000 2 C1_0 C -1.1222960546 0.5720527738 -0.4344503616 C4 -0.1639421000 3 C10_0 C -0.9935097345 0.5521168360 -0.7388666188 C3 -0.1193350000 2 C2_0 C -0.5937242819 0.5608049390 -0.7253251288 C3 0.4659746000 2 H0_0 H -0.6440728731 0.5524066764 -0.9307918195 H 0.3325750000 0 C0_0 C -0.8315335612 0.5363064360 -1.0078323835 C2 0.5043514000 1 H1_0 H -1.1930941249 0.5513278262 -0.4644889553 H 0.0677642000 0 H2_0 H -1.1459700446 0.6137909084 -0.4160702282 H 0.0677642000 0 H3_0 H -1.1176800576 0.5567899911 -0.3136223006 H 0.0677642000 0 H8_0 H -1.0641382524 0.5448873025 -0.7918552901 H 0.1201610000 0 C3_0 C -0.4745303937 0.5679457420 -0.8260174136 C3 -0.3694294000 2 C7_0 C -0.6167216818 0.5603792345 -0.5488117376 C3 -0.1393062000 2 N2_0 N -0.7963335271 0.5274311736 -1.1526790268 N -0.4826460000 1 N1_0 N -0.4382892796 0.5666983570 -1.0061639123 N 0.6580224000 2 C4_0 C -0.3869642513 0.5769157839 -0.7501038353 C3 -0.0094750000 2 C6_0 C -0.5290361809 0.5687140139 -0.4767860968 C3 -0.1201610000 2 H7_0 H -0.7037632855 0.5520056587 -0.4651838182 H 0.1201610000 0 O0_0 O -0.5124344334 0.5556251568 -1.0813312172 O1 -0.3770620000 2 O1_0 O -0.3347648165 0.5763916767 -1.0871325156 O1 -0.3770620000 2 C5_0 C -0.4137131429 0.5780847685 -0.5769702728 C3 -0.1201610000 2 H4_0 H -0.2982014902 0.5819576798 -0.8323940638 H 0.1201610000 0 H6_0 H -0.5500318844 0.5669978536 -0.3401619620 H 0.1201610000 0 H5_0 H -0.3456127770 0.5850847197 -0.5190186835 H 0.1201610000 0 H6_1 H -0.9856584967 0.6778550865 -0.3469105091 H 0.1201610000 0 C6_1 C -1.0068985595 0.6789152922 -0.2101525692 C3 -0.1201610000 2 C5_1 C -1.1239660875 0.6797362924 -0.1085976830 C3 -0.1201610000 2 C7_1 C -0.9168541798 0.6801338708 -0.1399128524 C3 -0.1393062000 2 C4_1 C -1.1488225476 0.6828941960 0.0639988750 C3 -0.0094750000 2 H5_1 H -1.1940926142 0.6781592769 -0.1651374714 H 0.1201610000 0 C2_1 C -0.9385966359 0.6827903955 0.0362706906 C3 0.4659746000 2 H7_1 H -0.8284458427 0.6796748417 -0.2260764601 H 0.1201610000 0 C3_1 C -1.0586948923 0.6847194550 0.1382217204 C3 -0.3694294000 2 H4_1 H -1.2379663333 0.6841426985 0.1477498410 H 0.1201610000 0 N0_1 N -0.8517985822 0.6834972503 0.1104474767 N -0.5066723000 2 N1_1 N -1.0937262142 0.6883153435 0.3181425187 N 0.6580224000 2 C8_1 C -0.7328296360 0.6835599939 0.0440924963 C3 0.4517458000 2 H0_1 H -0.8858071647 0.6871421636 0.2402673790 H 0.3325750000 0 O0_1 O -1.0163023912 0.6912685585 0.3920268928 O1 -0.3770620000 2 O1_1 O -1.1995363676 0.6883026518 0.3998026209 O1 -0.3770620000 2 S0_1 S -0.6516664241 0.6787025675 -0.1653739047 S2 -0.0456008000 3 C9_1 C -0.6584161092 0.6892912102 0.1438384771 C3 -0.4854364000 2 C11_1 C -0.5204227192 0.6870408203 -0.1234573107 C3 0.0995224000 2 C0_1 C -0.7011550735 0.6915918826 0.3209509849 C2 0.5043514000 1 C10_1 C -0.5382520812 0.6918470264 0.0461871003 C3 -0.1193350000 2 C1_1 C -0.4091519350 0.6872777888 -0.2660345077 C4 -0.1639421000 3 N2_1 N -0.7400465576 0.6921502010 0.4681449871 N -0.4826460000 1 H8_1 H -0.4684380263 0.6971145829 0.1020616665 H 0.1201610000 0 H1_1 H -0.3483278269 0.7164038418 -0.2437873605 H 0.0677642000 0 H2_1 H -0.4233108869 0.6970046690 -0.3864405855 H 0.0677642000 0 H3_1 H -0.3659901307 0.6487624036 -0.2810746720 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1376 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3512299836 _cell_length_b 7.0099941090 _cell_length_c 21.3002689596 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.7538839454 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6030772559 0.4177531082 0.3652745122 S2 -0.0456008000 3 C8_0 C -0.7457050206 0.3955798773 0.3191649759 C3 0.4517458000 2 C11_0 C -0.7526315833 0.3969267046 0.4378149036 C3 0.0995224000 2 N0_0 N -0.7156029179 0.3994360429 0.2530610597 N -0.5066723000 2 C9_0 C -0.9052113751 0.3750968135 0.3596419689 C3 -0.4854364000 2 C1_0 C -0.7054081576 0.4049518837 0.5009283299 C4 -0.1639421000 3 C10_0 C -0.9059569387 0.3739956990 0.4267520779 C3 -0.1193350000 2 C2_0 C -0.5712119038 0.4070080761 0.2054435905 C3 0.4659746000 2 H0_0 H -0.8177644295 0.3943273666 0.2337804461 H 0.3325750000 0 C0_0 C -1.0472080600 0.3643151581 0.3353129502 C2 0.5043514000 1 H1_0 H -0.8066905051 0.3497169020 0.5396789244 H 0.0677642000 0 H2_0 H -0.6790460064 0.5519249288 0.5136895902 H 0.0677642000 0 H3_0 H -0.5952490955 0.3184393529 0.5000613330 H 0.0677642000 0 H8_0 H -1.0173928362 0.3529145909 0.4651194880 H 0.1201610000 0 C3_0 C -0.5756273684 0.4304841587 0.1390255574 C3 -0.3694294000 2 C7_0 C -0.4134202241 0.3950431749 0.2181261700 C3 -0.1393062000 2 N2_0 N -1.1637856200 0.3589561248 0.3140214001 N -0.4826460000 1 N1_0 N -0.7273954179 0.4541210335 0.1198924970 N 0.6580224000 2 C4_0 C -0.4291111941 0.4348476272 0.0895483957 C3 -0.0094750000 2 C6_0 C -0.2703590039 0.3996099223 0.1686106647 C3 -0.1201610000 2 H7_0 H -0.3995007903 0.3776542096 0.2672254147 H 0.1201610000 0 O0_0 O -0.8617323720 0.4065725975 0.1589293799 O1 -0.3770620000 2 O1_0 O -0.7243295821 0.5198907842 0.0651994423 O1 -0.3770620000 2 C5_0 C -0.2769513019 0.4172003602 0.1037263052 C3 -0.1201610000 2 H4_0 H -0.4380132098 0.4520552696 0.0398128215 H 0.1201610000 0 H6_0 H -0.1515565088 0.3880643863 0.1808266261 H 0.1201610000 0 H5_0 H -0.1640888922 0.4197184768 0.0650329550 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1377 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 6.6305190474 _cell_length_b 8.1868086499 _cell_length_c 22.1876740257 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.3780976757 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2491998715 0.1687065141 -0.0391752006 S2 -0.0456008000 3 C8_0 C -0.2496749358 0.3719831626 -0.0186900657 C3 0.4517458000 2 C11_0 C -0.2491256081 0.2146072952 -0.1157565455 C3 0.0995224000 2 N0_0 N -0.2501944631 0.4362531135 0.0384185228 N -0.5066723000 2 C9_0 C -0.2495486711 0.4721230062 -0.0701070870 C3 -0.4854364000 2 C1_0 C -0.2490482319 0.0835702044 -0.1623236871 C4 -0.1639421000 3 C10_0 C -0.2492699498 0.3799667511 -0.1246731601 C3 -0.1193350000 2 C2_0 C -0.2504059626 0.3659573966 0.0943528638 C3 0.4659746000 2 H0_0 H -0.2505710778 0.5628555453 0.0416173845 H 0.3325750000 0 C0_0 C -0.2495633877 0.6437169561 -0.0664142268 C2 0.5043514000 1 H1_0 H -0.1154773214 0.0050690268 -0.1579810087 H 0.0677642000 0 H2_0 H -0.2500196193 0.1396425928 -0.2072284071 H 0.0677642000 0 H3_0 H -0.3818419562 0.0042443864 -0.1581917269 H 0.0677642000 0 H8_0 H -0.2490711741 0.4355256040 -0.1691683852 H 0.1201610000 0 C3_0 C -0.2509526101 0.4675488051 0.1470701432 C3 -0.3694294000 2 C7_0 C -0.2502904710 0.1951913773 0.1039624585 C3 -0.1393062000 2 N2_0 N -0.2495937849 0.7863065342 -0.0619039588 N -0.4826460000 1 N1_0 N -0.2509090357 0.6427142149 0.1443526956 N 0.6580224000 2 C4_0 C -0.2515988913 0.3977995093 0.2049706623 C3 -0.0094750000 2 C6_0 C -0.2508287550 0.1294732443 0.1614051870 C3 -0.1201610000 2 H7_0 H -0.2498769479 0.1120116741 0.0657770113 H 0.1201610000 0 O0_0 O -0.2508478661 0.7136348368 0.0935982013 O1 -0.3770620000 2 O1_0 O -0.2509380412 0.7224079195 0.1923995748 O1 -0.3770620000 2 C5_0 C -0.2515582909 0.2306445977 0.2125714213 C3 -0.1201610000 2 H4_0 H -0.2521838249 0.4810625249 0.2430856806 H 0.1201610000 0 H6_0 H -0.2507057918 -0.0030935778 0.1665150696 H 0.1201610000 0 H5_0 H -0.2520875447 0.1784319770 0.2576669406 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1378 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9212799415 _cell_length_b 8.9921250490 _cell_length_c 33.5983624451 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.5766457762 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5642755567 0.8231967074 -0.3907712392 S2 -0.0456008000 3 C8_0 C -0.5968516814 0.6353724459 -0.4004071678 C3 0.4517458000 2 C11_0 C -0.6942305515 0.8742665918 -0.4356024019 C3 0.0995224000 2 N0_0 N -0.5219643833 0.5182473298 -0.3770408853 N -0.5066723000 2 C9_0 C -0.7126036132 0.6150459655 -0.4371586995 C3 -0.4854364000 2 C1_0 C -0.7318953135 1.0338584990 -0.4456439219 C4 -0.1639421000 3 C10_0 C -0.7626610496 0.7515833689 -0.4568899185 C3 -0.1193350000 2 C2_0 C -0.4075341530 0.5136121949 -0.3410154191 C3 0.4659746000 2 H0_0 H -0.5459155109 0.4124395442 -0.3884398452 H 0.3325750000 0 C0_0 C -0.7958251746 0.4750938725 -0.4516407866 C2 0.5043514000 1 H1_0 H -0.9303821788 1.0897400035 -0.4233770500 H 0.0677642000 0 H2_0 H -0.8088082928 1.0430666217 -0.4753206076 H 0.0677642000 0 H3_0 H -0.4912234089 1.0972247459 -0.4466974009 H 0.0677642000 0 H8_0 H -0.8535928662 0.7553979290 -0.4856258610 H 0.1201610000 0 C3_0 C -0.3408180314 0.3741247785 -0.3230114586 C3 -0.3694294000 2 C7_0 C -0.3476350464 0.6432546844 -0.3193061011 C3 -0.1393062000 2 N2_0 N -0.8815660339 0.3604358870 -0.4630600793 N -0.4826460000 1 N1_0 N -0.3855831175 0.2329110127 -0.3414055176 N 0.6580224000 2 C4_0 C -0.2312036648 0.3695363203 -0.2854448262 C3 -0.0094750000 2 C6_0 C -0.2398306353 0.6353300795 -0.2824402349 C3 -0.1201610000 2 H7_0 H -0.3877814568 0.7524734846 -0.3315156274 H 0.1201610000 0 O0_0 O -0.3136188483 0.1162958201 -0.3246166923 O1 -0.3770620000 2 O1_0 O -0.4990881107 0.2302752223 -0.3743756104 O1 -0.3770620000 2 C5_0 C -0.1837524850 0.4980549118 -0.2646699723 C3 -0.1201610000 2 H4_0 H -0.1891917175 0.2600771875 -0.2734936544 H 0.1201610000 0 H6_0 H -0.2012180648 0.7389202232 -0.2670544613 H 0.1201610000 0 H5_0 H -0.1037775285 0.4935473145 -0.2352768026 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1379 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.5243686172 _cell_length_b 10.8560318012 _cell_length_c 14.3911315839 _cell_angle_alpha 102.4112852590 _cell_angle_beta 104.6808898229 _cell_angle_gamma 104.8640592127 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7535261398 0.0923607407 0.9266711183 S2 -0.0456008000 3 C8_0 C 0.9230487600 0.0908810293 0.8818637529 C3 0.4517458000 2 C11_0 C 0.7008933552 -0.0756706289 0.9193012448 C3 0.0995224000 2 N0_0 N 1.0400155738 0.1999242611 0.8757842629 N -0.5066723000 2 C9_0 C 0.9370522453 -0.0373486254 0.8619824929 C3 -0.4854364000 2 C1_0 C 0.5501405803 -0.1437296162 0.9454607366 C4 -0.1639421000 3 C10_0 C 0.8101918463 -0.1301468920 0.8842196758 C3 -0.1193350000 2 C2_0 C 1.0269082602 0.3212792058 0.8691264256 C3 0.4659746000 2 H0_0 H 1.1592426166 0.1937959397 0.8761744436 H 0.3325750000 0 C0_0 C 1.0639069713 -0.0693104943 0.8247722071 C2 0.5043514000 1 H1_0 H 0.4304961516 -0.1372126755 0.8983424402 H 0.0677642000 0 H2_0 H 0.5645478646 -0.1007291725 1.0248643919 H 0.0677642000 0 H3_0 H 0.5385362384 -0.2493585715 0.9336536338 H 0.0677642000 0 H8_0 H 0.7977964842 -0.2350358530 0.8720690618 H 0.1201610000 0 C3_0 C 1.1722325634 0.4249443512 0.8709921298 C3 -0.3694294000 2 C7_0 C 0.8718549951 0.3498611671 0.8588647659 C3 -0.1393062000 2 N2_0 N 1.1692624868 -0.0963976835 0.7937518395 N -0.4826460000 1 N1_0 N 1.3367320171 0.4084297902 0.8793926069 N 0.6580224000 2 C4_0 C 1.1581994871 0.5487760464 0.8634815479 C3 -0.0094750000 2 C6_0 C 0.8615076416 0.4731314225 0.8529532635 C3 -0.1201610000 2 H7_0 H 0.7556986661 0.2721624401 0.8515230972 H 0.1201610000 0 O0_0 O 1.3558903439 0.2983411013 0.8853446375 O1 -0.3770620000 2 O1_0 O 1.4577952697 0.5028553595 0.8805079049 O1 -0.3770620000 2 C5_0 C 1.0053476487 0.5739820694 0.8553561140 C3 -0.1201610000 2 H4_0 H 1.2709641670 0.6236999845 0.8639484188 H 0.1201610000 0 H6_0 H 0.7384009702 0.4895498961 0.8455215710 H 0.1201610000 0 H5_0 H 0.9983833566 0.6706774043 0.8492407060 H 0.1201610000 0 N2_1 N 0.4863906233 0.1059812881 0.7050697854 N -0.4826460000 1 C0_1 C 0.3646329252 0.1359796423 0.6758468488 C2 0.5043514000 1 C9_1 C 0.2195560862 0.1731542036 0.6397419053 C3 -0.4854364000 2 C8_1 C 0.2312401113 0.2948328556 0.6186679420 C3 0.4517458000 2 C10_1 C 0.0466379575 0.0936035627 0.6211576916 C3 -0.1193350000 2 S0_1 S 0.0289119634 0.3082484851 0.5777609417 S2 -0.0456008000 3 N0_1 N 0.3831905369 0.3832150184 0.6233075064 N -0.5066723000 2 C11_1 C -0.0709361249 0.1532580072 0.5882785091 C3 0.0995224000 2 H8_1 H 0.0131428118 -0.0045856923 0.6322376852 H 0.1201610000 0 C2_1 C 0.4293660201 0.5169208396 0.6322337487 C3 0.4659746000 2 H0_1 H 0.4830815623 0.3466414482 0.6197223654 H 0.3325750000 0 C1_1 C -0.2608115819 0.1017611989 0.5636388669 C4 -0.1639421000 3 C3_1 C 0.5928561101 0.5855836243 0.6262416774 C3 -0.3694294000 2 C7_1 C 0.3221849711 0.5938015386 0.6481994586 C3 -0.1393062000 2 H1_1 H -0.3287849408 0.1219591441 0.4959704289 H 0.0677642000 0 H2_1 H -0.3027567683 -0.0068216083 0.5499616019 H 0.0677642000 0 H3_1 H -0.3021144836 0.1460508870 0.6254025161 H 0.0677642000 0 N1_1 N 0.7162395278 0.5205149736 0.6129254382 N 0.6580224000 2 C4_1 C 0.6404735207 0.7224924749 0.6343311497 C3 -0.0094750000 2 C6_1 C 0.3733507726 0.7289560833 0.6582867186 C3 -0.1201610000 2 H7_1 H 0.1979666705 0.5468028585 0.6547423725 H 0.1201610000 0 O0_1 O 0.8540578770 0.5853191166 0.6060225400 O1 -0.3770620000 2 O1_1 O 0.6822623800 0.3982531149 0.6087622407 O1 -0.3770620000 2 C5_1 C 0.5330645098 0.7945639645 0.6509758203 C3 -0.1201610000 2 H4_1 H 0.7659766258 0.7688583949 0.6291057458 H 0.1201610000 0 H6_1 H 0.2893403893 0.7854199169 0.6743624052 H 0.1201610000 0 H5_1 H 0.5720717829 0.9016042757 0.6612120799 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1380 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9843428154 _cell_length_b 44.8278534042 _cell_length_c 7.6142275177 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.6672930525 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6674630481 0.7270231822 -0.2786525752 S2 -0.0456008000 3 C8_0 C -0.4724329683 0.7448904958 -0.4568539437 C3 0.4517458000 2 C11_0 C -0.5738972656 0.6918436450 -0.3621260273 C3 0.0995224000 2 N0_0 N -0.4399438252 0.7750102822 -0.4800082830 N -0.5066723000 2 C9_0 C -0.3394958460 0.7238946478 -0.5795069820 C3 -0.4854364000 2 C1_0 C -0.6869566665 0.6648672724 -0.2620223381 C4 -0.1639421000 3 C10_0 C -0.3992675018 0.6938666281 -0.5223361487 C3 -0.1193350000 2 C2_0 C -0.5502148797 0.7989565651 -0.3832885888 C3 0.4659746000 2 H0_0 H -0.3068192152 0.7816496704 -0.5846616193 H 0.3325750000 0 C0_0 C -0.1730324375 0.7331972052 -0.7440942573 C2 0.5043514000 1 H1_0 H -0.7124586425 0.6631530866 -0.1076051096 H 0.0677642000 0 H2_0 H -0.6124756618 0.6447152024 -0.3406488272 H 0.0677642000 0 H3_0 H -0.8252001232 0.6651256069 -0.2608917179 H 0.0677642000 0 H8_0 H -0.3152594222 0.6745881512 -0.6003562031 H 0.1201610000 0 C3_0 C -0.4755615399 0.8287472620 -0.4287492807 C3 -0.3694294000 2 C7_0 C -0.7390743780 0.7960546380 -0.2356647845 C3 -0.1393062000 2 N2_0 N -0.0411360291 0.7428258012 -0.8807948355 N -0.4826460000 1 N1_0 N -0.2880753733 0.8349849971 -0.5782933084 N 0.6580224000 2 C4_0 C -0.5858009768 0.8534117218 -0.3249148738 C3 -0.0094750000 2 C6_0 C -0.8451833792 0.8206690958 -0.1374121395 C3 -0.1201610000 2 H7_0 H -0.8052127253 0.7742239492 -0.1954700955 H 0.1201610000 0 O0_0 O -0.2320778531 0.8614171727 -0.6139923637 O1 -0.3770620000 2 O1_0 O -0.1805098442 0.8135215847 -0.6724278210 O1 -0.3770620000 2 C5_0 C -0.7688555669 0.8496060623 -0.1801039202 C3 -0.1201610000 2 H4_0 H -0.5220289004 0.8754329300 -0.3607484306 H 0.1201610000 0 H6_0 H -0.9886471515 0.8172030537 -0.0212503646 H 0.1201610000 0 H5_0 H -0.8502761585 0.8688468111 -0.0983293953 H 0.1201610000 0 H1_1 H -0.2815732999 0.6226677567 -0.5674374761 H 0.0677642000 0 C1_1 C -0.2257533359 0.6020655193 -0.5364372122 C4 -0.1639421000 3 C11_1 C -0.0812628282 0.5890739293 -0.7262463468 C3 0.0995224000 2 H2_1 H -0.1681391736 0.6075932625 -0.4339038951 H 0.0677642000 0 H3_1 H -0.3450484638 0.5867758876 -0.4601188451 H 0.0677642000 0 S0_1 S 0.0076027533 0.5535674477 -0.7293781292 S2 -0.0456008000 3 C10_1 C -0.0039638476 0.6010430641 -0.9122575347 C3 -0.1193350000 2 C8_1 C 0.1492394588 0.5543448724 -0.9816442040 C3 0.4517458000 2 C9_1 C 0.1269557506 0.5815565630 -1.0601497415 C3 -0.4854364000 2 H8_1 H -0.0429337908 0.6226856212 -0.9468418996 H 0.1201610000 0 N0_1 N 0.2719095120 0.5326096935 -1.0944722567 N -0.5066723000 2 C0_1 C 0.2151678449 0.5871323797 -1.2650816529 C2 0.5043514000 1 C2_1 C 0.2898477396 0.5032568628 -1.0553801636 C3 0.4659746000 2 H0_1 H 0.3753510679 0.5386865578 -1.2334195304 H 0.3325750000 0 N2_1 N 0.2877795123 0.5909323062 -1.4365737176 N -0.4826460000 1 C3_1 C 0.4479828249 0.4860627869 -1.1912837830 C3 -0.3694294000 2 C7_1 C 0.1572226543 0.4884568046 -0.8840786167 C3 -0.1393062000 2 N1_1 N 0.5982558757 0.4988799694 -1.3643891909 N 0.6580224000 2 C4_1 C 0.4642971567 0.4556018834 -1.1578084454 C3 -0.0094750000 2 C6_1 C 0.1785985409 0.4586401796 -0.8515072526 C3 -0.1201610000 2 H7_1 H 0.0330129473 0.5001221729 -0.7761901554 H 0.1201610000 0 O0_1 O 0.7412024656 0.4837514337 -1.4659546319 O1 -0.3770620000 2 O1_1 O 0.5834219973 0.5256154075 -1.4106831479 O1 -0.3770620000 2 C5_1 C 0.3312192804 0.4418489281 -0.9889680760 C3 -0.1201610000 2 H4_1 H 0.5831220459 0.4433327459 -1.2695241031 H 0.1201610000 0 H6_1 H 0.0717913124 0.4482506287 -0.7172863556 H 0.1201610000 0 H5_1 H 0.3427458486 0.4181916718 -0.9637110830 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1381 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.8698312334 _cell_length_b 8.1180542222 _cell_length_c 15.8461222047 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.1207369799 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8266235414 0.2470063702 0.0219556128 S2 -0.0456008000 3 C8_0 C -0.7900389031 0.4511790848 0.0509521237 C3 0.4517458000 2 C11_0 C -0.9012985099 0.2933322385 -0.0901176891 C3 0.0995224000 2 N0_0 N -0.7325686330 0.5137659057 0.1349048887 N -0.5066723000 2 C9_0 C -0.8314827115 0.5512075015 -0.0250918692 C3 -0.4854364000 2 C1_0 C -0.9612583480 0.1616669646 -0.1568312722 C4 -0.1639421000 3 C10_0 C -0.8946005886 0.4589028527 -0.1042671084 C3 -0.1193350000 2 C2_0 C -0.6828543979 0.4393925383 0.2163231010 C3 0.4659746000 2 H0_0 H -0.7258864143 0.6409337402 0.1406213407 H 0.3325750000 0 C0_0 C -0.8136609860 0.7233914277 -0.0219457749 C2 0.5043514000 1 H1_0 H -0.8801607804 0.0693136332 -0.1573554674 H 0.0677642000 0 H2_0 H -1.0011883462 0.2185546762 -0.2228198514 H 0.0677642000 0 H3_0 H -1.0502111341 0.0967315981 -0.1435207614 H 0.0677642000 0 H8_0 H -0.9335653542 0.5149207098 -0.1697245606 H 0.1201610000 0 C3_0 C -0.6265843638 0.5372692792 0.2950032751 C3 -0.3694294000 2 C7_0 C -0.6817192082 0.2667788992 0.2286252659 C3 -0.1393062000 2 N2_0 N -0.7983166536 0.8666084769 -0.0180929625 N -0.4826460000 1 N1_0 N -0.6277297097 0.7137353217 0.2940479398 N 0.6580224000 2 C4_0 C -0.5679471146 0.4624530513 0.3784089324 C3 -0.0094750000 2 C6_0 C -0.6260395257 0.1960015832 0.3117535683 C3 -0.1201610000 2 H7_0 H -0.7228709883 0.1855029026 0.1718970748 H 0.1201610000 0 O0_0 O -0.5754562280 0.7910393219 0.3649619566 O1 -0.3770620000 2 O1_0 O -0.6825257077 0.7891194754 0.2210836265 O1 -0.3770620000 2 C5_0 C -0.5670651973 0.2934791150 0.3875639211 C3 -0.1201610000 2 H4_0 H -0.5243879711 0.5437070434 0.4346781388 H 0.1201610000 0 H6_0 H -0.6267731140 0.0622281827 0.3176010847 H 0.1201610000 0 H5_0 H -0.5217906308 0.2369734015 0.4526342288 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1382 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.9274650519 _cell_length_b 7.0710385361 _cell_length_c 21.3903967680 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8737374992 0.8388135717 0.8545082396 S2 -0.0456008000 3 C8_0 C -0.7668034851 0.8466270347 0.8415392299 C3 0.4517458000 2 C11_0 C -0.8617867793 0.8060983527 0.9345306217 C3 0.0995224000 2 N0_0 N -0.7273683902 0.8746192320 0.7852171088 N -0.5066723000 2 C9_0 C -0.7233471267 0.8234347470 0.8981210321 C3 -0.4854364000 2 C1_0 C -0.9373245660 0.7827836813 0.9748949199 C4 -0.1639421000 3 C10_0 C -0.7785150439 0.8008880945 0.9502381574 C3 -0.1193350000 2 C2_0 C -0.7585636924 0.9072419814 0.7264909574 C3 0.4659746000 2 H0_0 H -0.6622184920 0.8762230092 0.7853312946 H 0.3325750000 0 C0_0 C -0.6351989015 0.8274335598 0.9026345238 C2 0.5043514000 1 H1_0 H -0.9860907015 0.8862444171 0.9632094786 H 0.0677642000 0 H2_0 H -0.9209403229 0.8000456080 1.0243479094 H 0.0677642000 0 H3_0 H -0.9650724128 0.6413084820 0.9690153642 H 0.0677642000 0 H8_0 H -0.7561316452 0.7798191531 0.9977749978 H 0.1201610000 0 C3_0 C -0.7023661741 0.9339149009 0.6748143493 C3 -0.3694294000 2 C7_0 C -0.8454670589 0.9160191486 0.7129014650 C3 -0.1393062000 2 N2_0 N -0.5618401070 0.8320469239 0.9062879988 N -0.4826460000 1 N1_0 N -0.6125005201 0.9270108344 0.6812349027 N 0.6580224000 2 C4_0 C -0.7333690659 0.9671864613 0.6143267034 C3 -0.0094750000 2 C6_0 C -0.8747067540 0.9491166178 0.6529308422 C3 -0.1201610000 2 H7_0 H -0.8917648263 0.8969186056 0.7496936112 H 0.1201610000 0 O0_0 O -0.5805353259 0.9054537293 0.7350479711 O1 -0.3770620000 2 O1_0 O -0.5680917531 0.9421842767 0.6336870898 O1 -0.3770620000 2 C5_0 C -0.8186580268 0.9757084885 0.6030510894 C3 -0.1201610000 2 H4_0 H -0.6875494621 0.9859554119 0.5771430863 H 0.1201610000 0 H6_0 H -0.9421880009 0.9516024382 0.6444908377 H 0.1201610000 0 H5_0 H -0.8423053807 1.0026764089 0.5561167844 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1383 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.4917353641 _cell_length_b 15.2334063712 _cell_length_c 20.9433614072 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.3555815393 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7702759095 -0.4046022763 0.8494337305 S2 -0.0456008000 3 C8_0 C -0.7100248120 -0.2974418165 0.8348755360 C3 0.4517458000 2 C11_0 C -0.7105056293 -0.3954717723 0.9309958673 C3 0.0995224000 2 N0_0 N -0.7329932399 -0.2542415886 0.7772545958 N -0.5066723000 2 C9_0 C -0.6456320437 -0.2562055672 0.8918380237 C3 -0.4854364000 2 C1_0 C -0.7296029018 -0.4713338273 0.9747738045 C4 -0.1639421000 3 C10_0 C -0.6476818217 -0.3131344214 0.9459533832 C3 -0.1193350000 2 C2_0 C -0.7574154331 -0.2869530160 0.7160775122 C3 0.4659746000 2 H0_0 H -0.7397516171 -0.1865120680 0.7782215606 H 0.3325750000 0 C0_0 C -0.5822000630 -0.1691796162 0.8931408758 C2 0.5043514000 1 H1_0 H -0.6523874012 -0.5282368860 0.9600944970 H 0.0677642000 0 H2_0 H -0.8697372451 -0.4925047059 0.9745250881 H 0.0677642000 0 H3_0 H -0.6821774158 -0.4523787136 1.0236349654 H 0.0677642000 0 H8_0 H -0.6037794177 -0.2930935740 0.9944107745 H 0.1201610000 0 C3_0 C -0.8212536798 -0.2312859380 0.6642820766 C3 -0.3694294000 2 C7_0 C -0.7211637368 -0.3752509001 0.7009545651 C3 -0.1393062000 2 N2_0 N -0.5277629484 -0.0970739093 0.8924998223 N -0.4826460000 1 N1_0 N -0.8690486883 -0.1412266943 0.6738022262 N 0.6580224000 2 C4_0 C -0.8428539961 -0.2635601488 0.6013993474 C3 -0.0094750000 2 C6_0 C -0.7427267827 -0.4057553843 0.6386047717 C3 -0.1201610000 2 H7_0 H -0.6710898903 -0.4201400033 0.7386231291 H 0.1201610000 0 O0_0 O -0.8162518210 -0.1037180649 0.7256155875 O1 -0.3770620000 2 O1_0 O -0.9628852256 -0.1025339805 0.6307873753 O1 -0.3770620000 2 C5_0 C -0.8035134167 -0.3498905084 0.5881292052 C3 -0.1201610000 2 H4_0 H -0.8884910386 -0.2176810836 0.5638985452 H 0.1201610000 0 H6_0 H -0.7106628483 -0.4740714641 0.6293192527 H 0.1201610000 0 H5_0 H -0.8193758697 -0.3739916377 0.5390994230 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1384 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.4599110888 _cell_length_b 4.0709438446 _cell_length_c 18.5105746143 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.9317204060 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7775927161 0.8830234272 0.6040193249 S2 -0.0456008000 3 C8_0 C -0.8011394030 0.9302794235 0.5193399963 C3 0.4517458000 2 C11_0 C -0.8677329571 1.0942622325 0.6536419799 C3 0.0995224000 2 N0_0 N -0.7561594765 0.8173339467 0.4497619327 N -0.5066723000 2 C9_0 C -0.8758498454 1.1123377848 0.5298023670 C3 -0.4854364000 2 C1_0 C -0.8848853901 1.1470676460 0.7361354377 C4 -0.1639421000 3 C10_0 C -0.9132203238 1.2000909263 0.6063797408 C3 -0.1193350000 2 C2_0 C -0.6850190324 0.6298985825 0.4266269321 C3 0.4659746000 2 H0_0 H -0.7802718605 0.8754124226 0.4051355542 H 0.3325750000 0 C0_0 C -0.9063316460 1.2082549527 0.4689398220 C2 0.5043514000 1 H1_0 H -0.8368488056 1.3050152269 0.7495589880 H 0.0677642000 0 H2_0 H -0.8855096432 0.9167541085 0.7671224769 H 0.0677642000 0 H3_0 H -0.9464863180 1.2668346876 0.7581208400 H 0.0677642000 0 H8_0 H -0.9713903324 1.3420961414 0.6241730652 H 0.1201610000 0 C3_0 C -0.6522958137 0.5399281613 0.3489032605 C3 -0.3694294000 2 C7_0 C -0.6398840262 0.5118856576 0.4763491228 C3 -0.1393062000 2 N2_0 N -0.9280369173 1.2926326193 0.4167274252 N -0.4826460000 1 N1_0 N -0.6921310965 0.6367308349 0.2924286943 N 0.6580224000 2 C4_0 C -0.5778112844 0.3535096633 0.3244374360 C3 -0.0094750000 2 C6_0 C -0.5670155020 0.3279571628 0.4507821465 C3 -0.1201610000 2 H7_0 H -0.6629935511 0.5646966768 0.5361041245 H 0.1201610000 0 O0_0 O -0.7558241911 0.8251772218 0.3105518066 O1 -0.3770620000 2 O1_0 O -0.6633468805 0.5353253335 0.2266925164 O1 -0.3770620000 2 C5_0 C -0.5341558077 0.2505979316 0.3742035106 C3 -0.1201610000 2 H4_0 H -0.5561991624 0.2922610375 0.2649670002 H 0.1201610000 0 H6_0 H -0.5348894328 0.2424235641 0.4914473210 H 0.1201610000 0 H5_0 H -0.4758082095 0.1107362731 0.3542890936 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1385 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1382596642 _cell_length_b 37.8765450844 _cell_length_c 7.7045843402 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.6700849504 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5304924640 0.0873741192 0.2696470723 S2 -0.0456008000 3 C8_0 C -0.3195887444 0.1014499233 0.0717846886 C3 0.4517458000 2 C11_0 C -0.6673580081 0.0492462248 0.1781808129 C3 0.0995224000 2 N0_0 N -0.1328341787 0.1313317817 0.0426490853 N -0.5066723000 2 C9_0 C -0.3621711712 0.0774019077 -0.0618546485 C3 -0.4854364000 2 C1_0 C -0.8618556783 0.0226247589 0.2917402587 C4 -0.1639421000 3 C10_0 C -0.5602024519 0.0479549421 0.0017555112 C3 -0.1193350000 2 C2_0 C -0.0582661893 0.1574589509 0.1537086870 C3 0.4659746000 2 H0_0 H -0.0120053849 0.1351605476 -0.0836363881 H 0.3325750000 0 C0_0 C -0.2065861591 0.0809378084 -0.2359680323 C2 0.5043514000 1 H1_0 H -1.0547897622 0.0351701769 0.3840039099 H 0.0677642000 0 H2_0 H -0.7073561645 0.0075548859 0.3703957479 H 0.0677642000 0 H3_0 H -0.9732551580 0.0037275840 0.2101693186 H 0.0677642000 0 H8_0 H -0.6186204155 0.0265193563 -0.0823522165 H 0.1201610000 0 C3_0 C 0.1607559421 0.1853973659 0.0883318662 C3 -0.3694294000 2 C7_0 C -0.1888346047 0.1588086924 0.3332689808 C3 -0.1393062000 2 N2_0 N -0.0692455835 0.0833325427 -0.3795564118 N -0.4826460000 1 N1_0 N 0.3263326965 0.1861997790 -0.0887596507 N 0.6580224000 2 C4_0 C 0.2298109911 0.2130941173 0.1988921259 C3 -0.0094750000 2 C6_0 C -0.1186757737 0.1863669991 0.4397071719 C3 -0.1201610000 2 H7_0 H -0.3516978078 0.1381785757 0.3917475963 H 0.1201610000 0 O0_0 O 0.2677579875 0.1624197237 -0.1960129199 O1 -0.3770620000 2 O1_0 O 0.5287497291 0.2101141770 -0.1339216328 O1 -0.3770620000 2 C5_0 C 0.0885958109 0.2139553684 0.3724967366 C3 -0.1201610000 2 H4_0 H 0.4015575941 0.2334062977 0.1451487609 H 0.1201610000 0 H6_0 H -0.2290368172 0.1864762130 0.5769975259 H 0.1201610000 0 H5_0 H 0.1431375517 0.2355986374 0.4562289109 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1386 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.9982036659 _cell_length_b 8.1061312188 _cell_length_c 18.2341585193 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.1875320374 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6817933678 1.5196251800 -0.4352290487 S2 -0.0456008000 3 C8_0 C 0.6510033797 1.3183602167 -0.4377750815 C3 0.4517458000 2 C11_0 C 0.7040826428 1.4834249204 -0.3523046496 C3 0.0995224000 2 N0_0 N 0.6244651986 1.2507009886 -0.4917711328 N -0.5066723000 2 C9_0 C 0.6584032129 1.2264546739 -0.3757366077 C3 -0.4854364000 2 C1_0 C 0.7340060086 1.6189414113 -0.3161251316 C4 -0.1639421000 3 C10_0 C 0.6884849187 1.3227076705 -0.3280360155 C3 -0.1193350000 2 C2_0 C 0.6018178171 1.3202792684 -0.5481170967 C3 0.4659746000 2 H0_0 H 0.6162246946 1.1238437227 -0.4891857220 H 0.3325750000 0 C0_0 C 0.6387444201 1.0575011696 -0.3632646128 C2 0.5043514000 1 H1_0 H 0.6895890870 1.7197667008 -0.2948776174 H 0.0677642000 0 H2_0 H 0.7912137440 1.6713483235 -0.3594256962 H 0.0677642000 0 H3_0 H 0.7444970426 1.5691518626 -0.2651330788 H 0.0677642000 0 H8_0 H 0.6969918104 1.2732622650 -0.2765696893 H 0.1201610000 0 C3_0 C 0.5746482410 1.2176755438 -0.5966208646 C3 -0.3694294000 2 C7_0 C 0.6020321474 1.4921498038 -0.5610856153 C3 -0.1393062000 2 N2_0 N 0.6231493230 0.9166738201 -0.3539124846 N -0.4826460000 1 N1_0 N 0.5746717763 1.0413669938 -0.5925616656 N 0.6580224000 2 C4_0 C 0.5459719556 1.2866688347 -0.6510306287 C3 -0.0094750000 2 C6_0 C 0.5738401229 1.5579145358 -0.6151513806 C3 -0.1201610000 2 H7_0 H 0.6212654285 1.5766692371 -0.5258188099 H 0.1201610000 0 O0_0 O 0.5911911300 0.9709468297 -0.5386828448 O1 -0.3770620000 2 O1_0 O 0.5589777005 0.9593086941 -0.6423777240 O1 -0.3770620000 2 C5_0 C 0.5447219496 1.4555899539 -0.6597958043 C3 -0.1201610000 2 H4_0 H 0.5240800291 1.2030172390 -0.6845177480 H 0.1201610000 0 H6_0 H 0.5726660694 1.6916058286 -0.6213708243 H 0.1201610000 0 H5_0 H 0.5216124449 1.5091481853 -0.7011705782 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1387 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.9189097017 _cell_length_b 3.9175366346 _cell_length_c 24.8908985225 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.6435519532 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0154130178 0.4948148584 0.4295353699 S2 -0.0456008000 3 C8_0 C 0.0452536221 0.6591641767 0.3865283960 C3 0.4517458000 2 C11_0 C -0.0506479571 0.5110495324 0.3782004121 C3 0.0995224000 2 N0_0 N 0.0883750870 0.7327374925 0.4100358433 N -0.5066723000 2 C9_0 C 0.0385438372 0.7188521162 0.3333244510 C3 -0.4854364000 2 C1_0 C -0.1102803453 0.4110282419 0.3891132261 C4 -0.1639421000 3 C10_0 C -0.0161672597 0.6305365117 0.3295710789 C3 -0.1193350000 2 C2_0 C 0.1443716895 0.6727889465 0.3900900818 C3 0.4659746000 2 H0_0 H 0.0789253989 0.8350765133 0.4496791595 H 0.3325750000 0 C0_0 C 0.0783287952 0.8728524295 0.2888457170 C2 0.5043514000 1 H1_0 H -0.1371246648 0.5721306093 0.4215369772 H 0.0677642000 0 H2_0 H -0.1170779784 0.1453854791 0.4033044638 H 0.0677642000 0 H3_0 H -0.1232352730 0.4377547507 0.3504862358 H 0.0677642000 0 H8_0 H -0.0302286687 0.6653623730 0.2921859517 H 0.1201610000 0 C3_0 C 0.1822138104 0.7758454437 0.4214841289 C3 -0.3694294000 2 C7_0 C 0.1672845529 0.5035061358 0.3391382540 C3 -0.1393062000 2 N2_0 N 0.1100082387 1.0022935287 0.2510375173 N -0.4826460000 1 N1_0 N 0.1641370609 0.9508700076 0.4737461584 N 0.6580224000 2 C4_0 C 0.2396374053 0.7124932739 0.4016862593 C3 -0.0094750000 2 C6_0 C 0.2239477630 0.4455750503 0.3203389879 C3 -0.1201610000 2 H7_0 H 0.1399181936 0.4129772725 0.3146710197 H 0.1201610000 0 O0_0 O 0.1124313975 1.0095485973 0.4940954488 O1 -0.3770620000 2 O1_0 O 0.1988875499 1.0463236818 0.4982762258 O1 -0.3770620000 2 C5_0 C 0.2607970957 0.5506005953 0.3512127833 C3 -0.1201610000 2 H4_0 H 0.2661623216 0.7934122795 0.4276737844 H 0.1201610000 0 H6_0 H 0.2399786242 0.3106350681 0.2810321943 H 0.1201610000 0 H5_0 H 0.3052703816 0.5045296152 0.3352363954 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1388 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 7.7976819961 _cell_length_b 13.2517618122 _cell_length_c 23.3883998545 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0202170160 0.7878605933 0.8818080379 S2 -0.0456008000 3 C8_0 C 0.1348338912 0.8970891541 0.8933969944 C3 0.4517458000 2 C11_0 C 0.0298312374 0.7996375977 0.8080254525 C3 0.0995224000 2 N0_0 N 0.1818089865 0.9354949959 0.9454119883 N -0.5066723000 2 C9_0 C 0.1777202328 0.9420853310 0.8408267950 C3 -0.4854364000 2 C1_0 C -0.0410336177 0.7173654430 0.7713293305 C4 -0.1639421000 3 C10_0 C 0.1149548289 0.8860683094 0.7928826799 C3 -0.1193350000 2 C2_0 C 0.1507108257 0.9026660889 1.0000009198 C3 0.4659746000 2 H0_0 H 0.2573908112 0.9997952527 0.9452865994 H 0.3325750000 0 C0_0 C 0.2759309333 1.0311094645 0.8370699037 C2 0.5043514000 1 H1_0 H 0.0588425941 0.6611610611 0.7617050090 H 0.0677642000 0 H2_0 H -0.0888256568 0.7488342193 0.7309801124 H 0.0677642000 0 H3_0 H -0.1463299960 0.6768340011 0.7923744389 H 0.0677642000 0 H8_0 H 0.1331570355 0.9093964280 0.7486718227 H 0.1201610000 0 C3_0 C 0.2250650772 0.9546034370 1.0478286046 C3 -0.3694294000 2 C7_0 C 0.0463393708 0.8184250794 1.0129305603 C3 -0.1393062000 2 N2_0 N 0.3589740322 1.1047442024 0.8348640418 N -0.4826460000 1 N1_0 N 0.3337322034 1.0408286633 1.0415818229 N 0.6580224000 2 C4_0 C 0.1947767100 0.9220797882 1.1041499869 C3 -0.0094750000 2 C6_0 C 0.0165113098 0.7884245770 1.0687116253 C3 -0.1201610000 2 H7_0 H -0.0142169864 0.7749851014 0.9791017624 H 0.1201610000 0 O0_0 O 0.4031592306 1.0778587236 1.0846465964 O1 -0.3770620000 2 O1_0 O 0.3578462099 1.0782253211 0.9922677565 O1 -0.3770620000 2 C5_0 C 0.0908695264 0.8400576519 1.1148536218 C3 -0.1201610000 2 H4_0 H 0.2566586522 0.9639099167 1.1383990388 H 0.1201610000 0 H6_0 H -0.0649125611 0.7231352071 1.0766163861 H 0.1201610000 0 H5_0 H 0.0671316941 0.8149817115 1.1583858086 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1389 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.3937577826 _cell_length_b 3.9196325232 _cell_length_c 16.7389424891 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.4123690679 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3917970652 0.0539180275 -0.1779952940 S2 -0.0456008000 3 C8_0 C -0.4003306914 -0.0960933957 -0.0745575311 C3 0.4517458000 2 C11_0 C -0.4363460530 -0.0390214336 -0.1687395743 C3 0.0995224000 2 N0_0 N -0.3760585223 -0.1090213844 -0.0340797343 N -0.5066723000 2 C9_0 C -0.4367467115 -0.2182856003 -0.0351689252 C3 -0.4854364000 2 C1_0 C -0.4479649508 0.0377634142 -0.2410628268 C4 -0.1639421000 3 C10_0 C -0.4567126939 -0.1825858030 -0.0893879604 C3 -0.1193350000 2 C2_0 C -0.3401823031 -0.0028595171 -0.0602956276 C3 0.4659746000 2 H0_0 H -0.3855180854 -0.2230164061 0.0268240348 H 0.3325750000 0 C0_0 C -0.4513678623 -0.3742037581 0.0475394357 C2 0.5043514000 1 H1_0 H -0.4297138659 -0.0834139894 -0.3023759776 H 0.0677642000 0 H2_0 H -0.4480794970 0.3125468312 -0.2533848395 H 0.0677642000 0 H3_0 H -0.4760849258 -0.0592918829 -0.2241130937 H 0.0677642000 0 H8_0 H -0.4852388856 -0.2640363861 -0.0706282569 H 0.1201610000 0 C3_0 C -0.3198028096 -0.0625890680 -0.0070724712 C3 -0.3694294000 2 C7_0 C -0.3209831977 0.1685607755 -0.1403138545 C3 -0.1393062000 2 N2_0 N -0.4636403384 -0.5131306125 0.1151001450 N -0.4826460000 1 N1_0 N -0.3352986600 -0.2368201462 0.0751671466 N 0.6580224000 2 C4_0 C -0.2826891002 0.0408725854 -0.0350791203 C3 -0.0094750000 2 C6_0 C -0.2845523054 0.2700646118 -0.1658758981 C3 -0.1201610000 2 H7_0 H -0.3349152209 0.2261976377 -0.1831626102 H 0.1201610000 0 O0_0 O -0.3157595242 -0.2868911218 0.1170632051 O1 -0.3770620000 2 O1_0 O -0.3685537200 -0.3392978263 0.1031109049 O1 -0.3770620000 2 C5_0 C -0.2647926434 0.2059479919 -0.1137244788 C3 -0.1201610000 2 H4_0 H -0.2686270941 -0.0151181281 0.0075118489 H 0.1201610000 0 H6_0 H -0.2712735040 0.4021479332 -0.2279531019 H 0.1201610000 0 H5_0 H -0.2359606758 0.2838144965 -0.1345595589 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1390 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 17.3394022151 _cell_length_b 6.9733814662 _cell_length_c 19.9433012787 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9229223087 0.2082814659 0.8498977711 S2 -0.0456008000 3 C8_0 C -0.8437706961 0.2770326662 0.8968017466 C3 0.4517458000 2 C11_0 C -0.9855864105 0.2297403854 0.9176336894 C3 0.0995224000 2 N0_0 N -0.7678869761 0.2798777959 0.8771371881 N -0.5066723000 2 C9_0 C -0.8665575897 0.3188840379 0.9626275118 C3 -0.4854364000 2 C1_0 C -1.0695803542 0.1929611959 0.9082072106 C4 -0.1639421000 3 C10_0 C -0.9470001204 0.2887951604 0.9738590865 C3 -0.1193350000 2 C2_0 C -0.7343307825 0.2650504660 0.8153084577 C3 0.4659746000 2 H0_0 H -0.7268373224 0.2886000723 0.9148475496 H 0.3325750000 0 C0_0 C -0.8131771073 0.3927647269 1.0093218043 C2 0.5043514000 1 H1_0 H -1.0805201784 0.0582186143 0.8812800318 H 0.0677642000 0 H2_0 H -1.0969072665 0.3098570678 0.8796640167 H 0.0677642000 0 H3_0 H -1.0980918462 0.1845885576 0.9571496277 H 0.0677642000 0 H8_0 H -0.9752667144 0.3113376355 1.0219892721 H 0.1201610000 0 C3_0 C -0.6521961968 0.2449129064 0.8093676701 C3 -0.3694294000 2 C7_0 C -0.7771165657 0.2694451223 0.7549932276 C3 -0.1393062000 2 N2_0 N -0.7667705628 0.4590513586 1.0451659103 N -0.4826460000 1 N1_0 N -0.6019325353 0.2414941759 0.8663943009 N 0.6580224000 2 C4_0 C -0.6174826154 0.2293515492 0.7458983103 C3 -0.0094750000 2 C6_0 C -0.7415325349 0.2567297184 0.6931386031 C3 -0.1201610000 2 H7_0 H -0.8392328578 0.2902990891 0.7571230530 H 0.1201610000 0 O0_0 O -0.6296406456 0.2746371273 0.9240157826 O1 -0.3770620000 2 O1_0 O -0.5316778853 0.2086042274 0.8584656745 O1 -0.3770620000 2 C5_0 C -0.6611337251 0.2357064357 0.6882133779 C3 -0.1201610000 2 H4_0 H -0.5553366183 0.2135662241 0.7431836110 H 0.1201610000 0 H6_0 H -0.7756010442 0.2643333654 0.6473927218 H 0.1201610000 0 H5_0 H -0.6335312213 0.2247419784 0.6394137219 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1391 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 7.2107022541 _cell_length_b 3.9316468732 _cell_length_c 43.0718305683 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.8857388832 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5976440253 0.7145787044 0.6576110587 S2 -0.0456008000 3 C8_0 C 0.3717079542 0.5567111272 0.6476593464 C3 0.4517458000 2 C11_0 C 0.6142131959 0.5955474428 0.6968886059 C3 0.0995224000 2 N0_0 N 0.2574088193 0.5683286724 0.6187729000 N -0.5066723000 2 C9_0 C 0.3134540116 0.4088604798 0.6740576303 C3 -0.4854364000 2 C1_0 C 0.7867580326 0.6704396740 0.7203505386 C4 -0.1639421000 3 C10_0 C 0.4533046746 0.4346225957 0.7017196336 C3 -0.1193350000 2 C2_0 C 0.2836113291 0.6954158900 0.5902269894 C3 0.4659746000 2 H0_0 H 0.1240083927 0.4635174990 0.6173151535 H 0.3325750000 0 C0_0 C 0.1380237125 0.2478539908 0.6727047693 C2 0.5043514000 1 H1_0 H 0.9107975705 0.5421597345 0.7141926148 H 0.0677642000 0 H2_0 H 0.7664594509 0.5841633411 0.7437745714 H 0.0677642000 0 H3_0 H 0.8184859267 0.9436829828 0.7216331702 H 0.0677642000 0 H8_0 H 0.4336437009 0.3311708945 0.7243402776 H 0.1201610000 0 C3_0 C 0.1358702072 0.6673128376 0.5633835339 C3 -0.3694294000 2 C7_0 C 0.4513882612 0.8563738502 0.5852656682 C3 -0.1393062000 2 N2_0 N -0.0074196820 0.1102561825 0.6711714813 N -0.4826460000 1 N1_0 N -0.0402782538 0.5028092461 0.5646457866 N 0.6580224000 2 C4_0 C 0.1602531156 0.7946118033 0.5338725477 C3 -0.0094750000 2 C6_0 C 0.4715094272 0.9834529143 0.5560267185 C3 -0.1201610000 2 H7_0 H 0.5689392158 0.8840023397 0.6046145229 H 0.1201610000 0 O0_0 O -0.0711744620 0.3802880999 0.5905268113 O1 -0.3770620000 2 O1_0 O -0.1600866274 0.4794557603 0.5401144436 O1 -0.3770620000 2 C5_0 C 0.3254079630 0.9534632715 0.5300085013 C3 -0.1201610000 2 H4_0 H 0.0452645561 0.7613526159 0.5142424201 H 0.1201610000 0 H6_0 H 0.6025152208 1.1107079258 0.5535422836 H 0.1201610000 0 H5_0 H 0.3404914282 1.0547685546 0.5070513330 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1392 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 14.9475779496 _cell_length_b 8.2406834269 _cell_length_c 10.0350022069 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.9876978628 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3035946103 0.6657042053 -0.1314871213 S2 -0.0456008000 3 C8_0 C -0.2855841445 0.8644280641 -0.0792407408 C3 0.4517458000 2 C11_0 C -0.3797659325 0.7194333011 -0.2757946765 C3 0.0995224000 2 N0_0 N -0.2285700333 0.9176189027 0.0340600497 N -0.5066723000 2 C9_0 C -0.3381072965 0.9692024389 -0.1723192237 C3 -0.4854364000 2 C1_0 C -0.4228141280 0.5931398528 -0.3721835031 C4 -0.1639421000 3 C10_0 C -0.3907449235 0.8841335051 -0.2830386677 C3 -0.1193350000 2 C2_0 C -0.1770182008 0.8355102737 0.1392326656 C3 0.4659746000 2 H0_0 H -0.2223324624 1.0422408741 0.0480019825 H 0.3325750000 0 C0_0 C -0.3398001700 1.1390856762 -0.1579061646 C2 0.5043514000 1 H1_0 H -0.3805485166 0.5662129167 -0.4489494481 H 0.0677642000 0 H2_0 H -0.4884772287 0.6377870844 -0.4256493393 H 0.0677642000 0 H3_0 H -0.4338480336 0.4796082227 -0.3203288494 H 0.0677642000 0 H8_0 H -0.4360808407 0.9449989245 -0.3643107269 H 0.1201610000 0 C3_0 C -0.1264285355 0.9242082267 0.2505808452 C3 -0.3694294000 2 C7_0 C -0.1713801670 0.6645463907 0.1469913611 C3 -0.1393062000 2 N2_0 N -0.3420420571 1.2806887578 -0.1485796435 N -0.4826460000 1 N1_0 N -0.1211425419 1.0980239747 0.2528675971 N 0.6580224000 2 C4_0 C -0.0793320550 0.8422904191 0.3643655013 C3 -0.0094750000 2 C6_0 C -0.1231147370 0.5862718611 0.2589825757 C3 -0.1201610000 2 H7_0 H -0.2056611677 0.5903943425 0.0640518501 H 0.1201610000 0 O0_0 O -0.0736141559 1.1672658075 0.3510234039 O1 -0.3770620000 2 O1_0 O -0.1646117465 1.1789541454 0.1549924441 O1 -0.3770620000 2 C5_0 C -0.0782223157 0.6750695366 0.3700668600 C3 -0.1201610000 2 H4_0 H -0.0436286991 0.9134935662 0.4479344542 H 0.1201610000 0 H6_0 H -0.1208138923 0.4540233412 0.2596680608 H 0.1201610000 0 H5_0 H -0.0420026347 0.6145146779 0.4598215548 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1393 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9323156991 _cell_length_b 34.6844149228 _cell_length_c 9.5719653218 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.4831229924 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1940750317 0.3963985434 0.1727611602 S2 -0.0456008000 3 C8_0 C -0.5008198763 0.4011593903 -0.0178109096 C3 0.4517458000 2 C11_0 C -0.3098719325 0.4411499530 0.2218303932 C3 0.0995224000 2 N0_0 N -0.5478290246 0.3761864064 -0.1361360529 N -0.5066723000 2 C9_0 C -0.6943010163 0.4362194753 -0.0403151617 C3 -0.4854364000 2 C1_0 C -0.1310131403 0.4555330736 0.3822660272 C4 -0.1639421000 3 C10_0 C -0.5784752957 0.4586434752 0.0966309165 C3 -0.1193350000 2 C2_0 C -0.3911517270 0.3411114249 -0.1377674515 C3 0.4659746000 2 H0_0 H -0.7110746198 0.3857770037 -0.2463028494 H 0.3325750000 0 C0_0 C -0.9857307238 0.4470600448 -0.1806598876 C2 0.5043514000 1 H1_0 H -0.1853636642 0.4364169358 0.4620162727 H 0.0677642000 0 H2_0 H -0.2444811477 0.4840798792 0.3877216717 H 0.0677642000 0 H3_0 H 0.1736352935 0.4580353998 0.4243058163 H 0.0677642000 0 H8_0 H -0.6951975115 0.4866684872 0.1027751075 H 0.1201610000 0 C3_0 C -0.4499418633 0.3226891185 -0.2803684034 C3 -0.3694294000 2 C7_0 C -0.1642836948 0.3210619669 -0.0019381956 C3 -0.1393062000 2 N2_0 N -1.2399313491 0.4557588571 -0.2943128893 N -0.4826460000 1 N1_0 N -0.6771999181 0.3393322695 -0.4275954630 N 0.6580224000 2 C4_0 C -0.2873960976 0.2867050628 -0.2821175414 C3 -0.0094750000 2 C6_0 C -0.0097176207 0.2855820571 -0.0070697845 C3 -0.1201610000 2 H7_0 H -0.1135935515 0.3332055872 0.1096986550 H 0.1201610000 0 O0_0 O -0.8509433934 0.3703849020 -0.4323833630 O1 -0.3770620000 2 O1_0 O -0.6997983679 0.3227697726 -0.5467814785 O1 -0.3770620000 2 C5_0 C -0.0708594732 0.2677967169 -0.1474139548 C3 -0.1201610000 2 H4_0 H -0.3391606014 0.2744401082 -0.3937157094 H 0.1201610000 0 H6_0 H 0.1633889020 0.2714173237 0.1008577740 H 0.1201610000 0 H5_0 H 0.0506020242 0.2396811569 -0.1493701482 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1394 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0626236697 _cell_length_b 17.2220339768 _cell_length_c 8.0608272527 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.1349348657 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6622632114 0.4101022812 -0.4952069425 S2 -0.0456008000 3 C8_0 C -0.8370464809 0.3674129541 -0.5045037986 C3 0.4517458000 2 C11_0 C -0.5587923434 0.3400519261 -0.3528677764 C3 0.0995224000 2 N0_0 N -0.9808516863 0.3911523081 -0.5936944989 N -0.5066723000 2 C9_0 C -0.8136378505 0.2999390818 -0.4023925455 C3 -0.4854364000 2 C1_0 C -0.3885002655 0.3456532315 -0.2852145231 C4 -0.1639421000 3 C10_0 C -0.6555219165 0.2855020636 -0.3175961036 C3 -0.1193350000 2 C2_0 C -1.0351955155 0.4518898589 -0.7024263481 C3 0.4659746000 2 H0_0 H -1.0702380369 0.3548945856 -0.5855626373 H 0.3325750000 0 C0_0 C -0.9398407933 0.2547129122 -0.3908356798 C2 0.5043514000 1 H1_0 H -0.3327471493 0.3482975976 -0.3900840746 H 0.0677642000 0 H2_0 H -0.3445974212 0.2942028547 -0.2067159236 H 0.0677642000 0 H3_0 H -0.3546005092 0.3973006447 -0.2029259824 H 0.0677642000 0 H8_0 H -0.6147233290 0.2361133215 -0.2330121697 H 0.1201610000 0 C3_0 C -1.1958151561 0.4559973675 -0.7918448127 C3 -0.3694294000 2 C7_0 C -0.9412077959 0.5126070672 -0.7329403553 C3 -0.1393062000 2 N2_0 N -1.0509002985 0.2200773536 -0.3895806799 N -0.4826460000 1 N1_0 N -1.3048333900 0.3992391515 -0.7694884329 N 0.6580224000 2 C4_0 C -1.2543622717 0.5177780839 -0.9044906782 C3 -0.0094750000 2 C6_0 C -1.0016065175 0.5733975216 -0.8430799872 C3 -0.1201610000 2 H7_0 H -0.8189529213 0.5122564410 -0.6669923866 H 0.1201610000 0 O0_0 O -1.4396461548 0.4015999622 -0.8633841417 O1 -0.3770620000 2 O1_0 O -1.2627235125 0.3483914315 -0.6522161352 O1 -0.3770620000 2 C5_0 C -1.1589801256 0.5762789541 -0.9301009783 C3 -0.1201610000 2 H4_0 H -1.3766843618 0.5194413525 -0.9687899177 H 0.1201610000 0 H6_0 H -0.9262043977 0.6195660983 -0.8631530406 H 0.1201610000 0 H5_0 H -1.2067055401 0.6242815034 -1.0160069951 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1395 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.6962472925 _cell_length_b 3.9381023800 _cell_length_c 34.9692526462 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.6777140589 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1307480115 0.3690941439 0.1033913533 S2 -0.0456008000 3 C8_0 C 0.0579189743 0.4868651608 0.0987731622 C3 0.4517458000 2 C11_0 C -0.1977514100 0.5319607381 0.0586848521 C3 0.0995224000 2 N0_0 N 0.1862881356 0.4186794513 0.1238381259 N -0.5066723000 2 C9_0 C 0.0663486884 0.6569665566 0.0637806375 C3 -0.4854364000 2 C1_0 C -0.3639144952 0.5101405788 0.0442070359 C4 -0.1639421000 3 C10_0 C -0.0795638561 0.6762450387 0.0413180877 C3 -0.1193350000 2 C2_0 C 0.2022533070 0.2599931646 0.1587507685 C3 0.4659746000 2 H0_0 H 0.2927885619 0.4762986821 0.1145509994 H 0.3325750000 0 C0_0 C 0.2023351529 0.8083230669 0.0530274666 C2 0.5043514000 1 H1_0 H -0.3809808578 0.6288378427 0.0157546370 H 0.0677642000 0 H2_0 H -0.4374454818 0.6419573122 0.0631884594 H 0.0677642000 0 H3_0 H -0.4052654946 0.2469763199 0.0416465902 H 0.0677642000 0 H8_0 H -0.0969118084 0.7979999899 0.0133346846 H 0.1201610000 0 C3_0 C 0.3527857668 0.1824894787 0.1774275685 C3 -0.3694294000 2 C7_0 C 0.0743003612 0.1620626297 0.1783652550 C3 -0.1393062000 2 N2_0 N 0.3125744309 0.9483588168 0.0443594331 N -0.4826460000 1 N1_0 N 0.4933017783 0.2676513084 0.1611106370 N 0.6580224000 2 C4_0 C 0.3692595062 0.0192669974 0.2133362555 C3 -0.0094750000 2 C6_0 C 0.0939270771 0.0018545482 0.2136926838 C3 -0.1201610000 2 H7_0 H -0.0426909732 0.2171962327 0.1659849500 H 0.1201610000 0 O0_0 O 0.4851424679 0.4368795440 0.1302029387 O1 -0.3770620000 2 O1_0 O 0.6197967665 0.1751245533 0.1777671140 O1 -0.3770620000 2 C5_0 C 0.2418905113 -0.0694699228 0.2318248547 C3 -0.1201610000 2 H4_0 H 0.4861090183 -0.0349581564 0.2259183411 H 0.1201610000 0 H6_0 H -0.0085833347 -0.0691455652 0.2274483372 H 0.1201610000 0 H5_0 H 0.2571992622 -0.1920521244 0.2598718870 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1396 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8610660753 _cell_length_b 7.3033703815 _cell_length_c 42.2493630644 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4186617514 0.6474186529 0.3402595089 S2 -0.0456008000 3 C8_0 C 0.2621317624 0.4324013595 0.3498850236 C3 0.4517458000 2 C11_0 C 0.3255224272 0.6176655176 0.3003705334 C3 0.0995224000 2 N0_0 N 0.2909755855 0.3509032136 0.3791470003 N -0.5066723000 2 C9_0 C 0.1385177677 0.3426842400 0.3229648672 C3 -0.4854364000 2 C1_0 C 0.4033835695 0.7626990317 0.2765944955 C4 -0.1639421000 3 C10_0 C 0.1783365939 0.4500839601 0.2949661049 C3 -0.1193350000 2 C2_0 C 0.2737629640 0.4306233668 0.4085343867 C3 0.4659746000 2 H0_0 H 0.3551512889 0.2137739161 0.3801420201 H 0.3325750000 0 C0_0 C -0.0180476972 0.1685386129 0.3240868336 C2 0.5043514000 1 H1_0 H 0.2556784800 0.8885642501 0.2812144284 H 0.0677642000 0 H2_0 H 0.3405248307 0.7117247430 0.2528253447 H 0.0677642000 0 H3_0 H 0.6779409915 0.8009424678 0.2771635020 H 0.0677642000 0 H8_0 H 0.0949503386 0.4046235419 0.2716900642 H 0.1201610000 0 C3_0 C 0.3856465264 0.3336742935 0.4361437722 C3 -0.3694294000 2 C7_0 C 0.1411029222 0.6089622631 0.4130135022 C3 -0.1393062000 2 N2_0 N -0.1548804460 0.0255220297 0.3250650092 N -0.4826460000 1 N1_0 N 0.5344872848 0.1539741851 0.4344111708 N 0.6580224000 2 C4_0 C 0.3592726516 0.4137351956 0.4662943329 C3 -0.0094750000 2 C6_0 C 0.1163307483 0.6854100858 0.4428846109 C3 -0.1201610000 2 H7_0 H 0.0483050070 0.6860416886 0.3926484623 H 0.1201610000 0 O0_0 O 0.5242921039 0.0666132251 0.4085639424 O1 -0.3770620000 2 O1_0 O 0.6749593971 0.0878454536 0.4584514397 O1 -0.3770620000 2 C5_0 C 0.2246150340 0.5876255409 0.4697981526 C3 -0.1201610000 2 H4_0 H 0.4441481657 0.3347773303 0.4866755549 H 0.1201610000 0 H6_0 H 0.0031449970 0.8214690003 0.4453243638 H 0.1201610000 0 H5_0 H 0.1981067716 0.6460028362 0.4933782808 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1397 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.4819200619 _cell_length_b 7.2394657942 _cell_length_c 24.4371634062 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.6530680657 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8766944456 1.0410323638 -0.8282442610 S2 -0.0456008000 3 C8_0 C 0.7769049422 1.0327002818 -0.8544137686 C3 0.4517458000 2 C11_0 C 0.8096531487 1.0115757593 -0.7584897174 C3 0.0995224000 2 N0_0 N 0.7762126809 1.0352163881 -0.9104150357 N -0.5066723000 2 C9_0 C 0.6943292508 1.0071018942 -0.8096383460 C3 -0.4854364000 2 C1_0 C 0.8587408358 1.0066935436 -0.7119888537 C4 -0.1639421000 3 C10_0 C 0.7142488693 0.9960168760 -0.7554013194 C3 -0.1193350000 2 C2_0 C 0.8419879039 1.1003218657 -0.9576542830 C3 0.4659746000 2 H0_0 H 0.7182243050 0.9748492640 -0.9207889780 H 0.3325750000 0 C0_0 C 0.6022200439 0.9943196796 -0.8186681165 C2 0.5043514000 1 H1_0 H 0.9052753261 1.1274351600 -0.7131329009 H 0.0677642000 0 H2_0 H 0.9036354121 0.8825071726 -0.7147933179 H 0.0677642000 0 H3_0 H 0.8053802029 1.0058412227 -0.6706999895 H 0.0677642000 0 H8_0 H 0.6582446658 0.9790391963 -0.7160090651 H 0.1201610000 0 C3_0 C 0.8288610189 1.0704261775 -1.0131897446 C3 -0.3694294000 2 C7_0 C 0.9238769762 1.2015165430 -0.9547263388 C3 -0.1393062000 2 N2_0 N 0.5263782651 0.9834164681 -0.8270864022 N -0.4826460000 1 N1_0 N 0.7484411451 0.9718964286 -1.0220541479 N 0.6580224000 2 C4_0 C 0.8953242709 1.1389463745 -1.0618262455 C3 -0.0094750000 2 C6_0 C 0.9887055976 1.2660624441 -1.0031538807 C3 -0.1201610000 2 H7_0 H 0.9355588982 1.2333994086 -0.9135447109 H 0.1201610000 0 O0_0 O 0.6842492478 0.9158338720 -0.9792308589 O1 -0.3770620000 2 O1_0 O 0.7421625003 0.9422027877 -1.0711775106 O1 -0.3770620000 2 C5_0 C 0.9748157439 1.2359353908 -1.0572081518 C3 -0.1201610000 2 H4_0 H 0.8814569011 1.1134026364 -1.1027506354 H 0.1201610000 0 H6_0 H 1.0513943664 1.3417683751 -0.9989079031 H 0.1201610000 0 H5_0 H 1.0250862560 1.2914374635 -1.0949025236 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1398 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.0461938019 _cell_length_b 12.7796622510 _cell_length_c 7.9877076026 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.3882059395 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4392796670 0.1878344872 -0.9221275687 S2 -0.0456008000 3 C8_0 C -0.3605154222 0.1209919035 -1.0696785504 C3 0.4517458000 2 C11_0 C -0.5627326326 0.1639345006 -1.0265133291 C3 0.0995224000 2 N0_0 N -0.2464584042 0.1164591659 -1.0740203657 N -0.5066723000 2 C9_0 C -0.4288957514 0.0820728918 -1.1956493588 C3 -0.4854364000 2 C1_0 C -0.6704736506 0.2028513792 -0.9569127576 C4 -0.1639421000 3 C10_0 C -0.5435288840 0.1072906806 -1.1694208835 C3 -0.1193350000 2 C2_0 C -0.1725080452 0.1166705295 -0.9445318919 C3 0.4659746000 2 H0_0 H -0.2063942052 0.1179437679 -1.1890539203 H 0.3325750000 0 C0_0 C -0.3867569258 0.0248114844 -1.3331890329 C2 0.5043514000 1 H1_0 H -0.6757284551 0.2887318149 -0.9620757598 H 0.0677642000 0 H2_0 H -0.6824453915 0.1791764177 -0.8255798801 H 0.0677642000 0 H3_0 H -0.7388424547 0.1711043232 -1.0308985081 H 0.0677642000 0 H8_0 H -0.6083620329 0.0831211648 -1.2551203332 H 0.1201610000 0 C3_0 C -0.0555903930 0.1257257291 -0.9759979101 C3 -0.3694294000 2 C7_0 C -0.2067630835 0.1044076728 -0.7762210746 C3 -0.1393062000 2 N2_0 N -0.3500727236 -0.0226094352 -1.4464714175 N -0.4826460000 1 N1_0 N -0.0100134512 0.1334599109 -1.1421990071 N 0.6580224000 2 C4_0 C 0.0200664724 0.1252765404 -0.8430598271 C3 -0.0094750000 2 C6_0 C -0.1307532340 0.1020490476 -0.6479603159 C3 -0.1201610000 2 H7_0 H -0.2942185193 0.0921450710 -0.7469475056 H 0.1201610000 0 O0_0 O -0.0750875842 0.1329292838 -1.2658403296 O1 -0.3770620000 2 O1_0 O 0.0922041937 0.1402425867 -1.1630519030 O1 -0.3770620000 2 C5_0 C -0.0164628561 0.1137480859 -0.6797303660 C3 -0.1201610000 2 H4_0 H 0.1077967312 0.1337438285 -0.8733306092 H 0.1201610000 0 H6_0 H -0.1604701897 0.0891534019 -0.5206264205 H 0.1201610000 0 H5_0 H 0.0420758078 0.1131144613 -0.5767345464 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1399 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.0372319422 _cell_length_b 7.5229294044 _cell_length_c 23.7361389075 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.5023657509 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2772045923 1.4843627548 -0.9129702558 S2 -0.0456008000 3 C8_0 C -0.3760087531 1.6144244878 -0.9519371114 C3 0.4517458000 2 C11_0 C -0.2942990605 1.4992770436 -0.8449955995 C3 0.0995224000 2 N0_0 N -0.4094543479 1.6613731383 -1.0122696468 N -0.5066723000 2 C9_0 C -0.4212184610 1.6670462600 -0.9125360100 C3 -0.4854364000 2 C1_0 C -0.2269952667 1.4020504733 -0.7903493610 C4 -0.1639421000 3 C10_0 C -0.3733915538 1.6009430590 -0.8519207456 C3 -0.1193350000 2 C2_0 C -0.3742909097 1.6293022924 -1.0567029861 C3 0.4659746000 2 H0_0 H -0.4724491653 1.7350890346 -1.0290322284 H 0.3325750000 0 C0_0 C -0.5062159701 1.7694100888 -0.9328891410 C2 0.5043514000 1 H1_0 H -0.1901974900 1.4927373132 -0.7521918474 H 0.0677642000 0 H2_0 H -0.1709465966 1.3325084444 -0.8007999629 H 0.0677642000 0 H3_0 H -0.2664677230 1.3017513573 -0.7753871719 H 0.0677642000 0 H8_0 H -0.3985351849 1.6278971374 -0.8154363773 H 0.1201610000 0 C3_0 C -0.4265643661 1.6885782366 -1.1181027848 C3 -0.3694294000 2 C7_0 C -0.2870496401 1.5381454507 -1.0455352933 C3 -0.1393062000 2 N2_0 N -0.5778066909 1.8515985665 -0.9517013824 N -0.4826460000 1 N1_0 N -0.5165525543 1.7803369549 -1.1360134631 N 0.6580224000 2 C4_0 C -0.3909773786 1.6571289172 -1.1640822642 C3 -0.0094750000 2 C6_0 C -0.2536259002 1.5076855829 -1.0914691555 C3 -0.1201610000 2 H7_0 H -0.2428801526 1.4904393609 -1.0001936976 H 0.1201610000 0 O0_0 O -0.5595576208 1.8243837823 -1.1905912467 O1 -0.3770620000 2 O1_0 O -0.5518692790 1.8136598591 -1.0966500644 O1 -0.3770620000 2 C5_0 C -0.3055915167 1.5667015533 -1.1512586937 C3 -0.1201610000 2 H4_0 H -0.4315936493 1.7084617056 -1.2095553531 H 0.1201610000 0 H6_0 H -0.1855120244 1.4381941555 -1.0805469444 H 0.1201610000 0 H5_0 H -0.2777888243 1.5447025662 -1.1867879028 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1400 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.5816618260 _cell_length_b 3.8893590235 _cell_length_c 16.2462909567 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.8233798468 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2789076105 0.8131030716 -0.5954996594 S2 -0.0456008000 3 C8_0 C -0.2974703008 1.0017840002 -0.5070289532 C3 0.4517458000 2 C11_0 C -0.3673856681 0.7630971045 -0.6451244205 C3 0.0995224000 2 N0_0 N -0.2499264759 1.0976303630 -0.4336118487 N -0.5066723000 2 C9_0 C -0.3703486286 1.0257399045 -0.5169534462 C3 -0.4854364000 2 C1_0 C -0.3888588459 0.6107343885 -0.7315357511 C4 -0.1639421000 3 C10_0 C -0.4092258133 0.8877288507 -0.5954581870 C3 -0.1193350000 2 C2_0 C -0.1796749516 1.1707777462 -0.4181292407 C3 0.4659746000 2 H0_0 H -0.2688922574 1.1257805936 -0.3797567615 H 0.3325750000 0 C0_0 C -0.4007292512 1.1835177092 -0.4561722975 C2 0.5043514000 1 H1_0 H -0.3542904683 0.3995817827 -0.7402664140 H 0.0677642000 0 H2_0 H -0.3889875341 0.8022177926 -0.7814288844 H 0.0677642000 0 H3_0 H -0.4424969999 0.5092459715 -0.7416897445 H 0.0677642000 0 H8_0 H -0.4664276462 0.8779659100 -0.6130817806 H 0.1201610000 0 C3_0 C -0.1399283701 1.2499787797 -0.3338566899 C3 -0.3694294000 2 C7_0 C -0.1425856104 1.1760460533 -0.4830478705 C3 -0.1393062000 2 N2_0 N -0.4248425428 1.3219360981 -0.4057055455 N -0.4826460000 1 N1_0 N -0.1705114100 1.2556088417 -0.2619907725 N 0.6580224000 2 C4_0 C -0.0677441914 1.3254141657 -0.3181177635 C3 -0.0094750000 2 C6_0 C -0.0715815861 1.2493892807 -0.4656971165 C3 -0.1201610000 2 H7_0 H -0.1703102628 1.1305917417 -0.5486026326 H 0.1201610000 0 O0_0 O -0.2358828418 1.1998282853 -0.2731564939 O1 -0.3770620000 2 O1_0 O -0.1322722145 1.3138085831 -0.1897725860 O1 -0.3770620000 2 C5_0 C -0.0330569076 1.3236398334 -0.3827132022 C3 -0.1201610000 2 H4_0 H -0.0405610589 1.3848122396 -0.2531696210 H 0.1201610000 0 H6_0 H -0.0458761496 1.2513353852 -0.5182579210 H 0.1201610000 0 H5_0 H 0.0230177515 1.3809009728 -0.3692407635 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1401 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.8539358974 _cell_length_b 13.5538883129 _cell_length_c 11.5268883289 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0866630601 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5416826025 0.9360057721 1.0067244159 S2 -0.0456008000 3 C8_0 C -0.4236196435 1.0258255102 1.1058334821 C3 0.4517458000 2 C11_0 C -0.4121541728 1.0070470850 0.8890522225 C3 0.0995224000 2 N0_0 N -0.4911547237 1.0227786904 1.2228784947 N -0.5066723000 2 C9_0 C -0.2853810541 1.1079359046 1.0486665270 C3 -0.4854364000 2 C1_0 C -0.4484140992 0.9678616693 0.7689115941 C4 -0.1639421000 3 C10_0 C -0.2825675674 1.0960009845 0.9253964558 C3 -0.1193350000 2 C2_0 C -0.5442929047 0.9421724357 1.2927957903 C3 0.4659746000 2 H0_0 H -0.5486264911 1.0884235338 1.2643438026 H 0.3325750000 0 C0_0 C -0.1589445308 1.1915141309 1.1082366954 C2 0.5043514000 1 H1_0 H -0.3188305680 1.0172421047 0.7074105404 H 0.0677642000 0 H2_0 H -0.7224410678 0.9619408672 0.7432946586 H 0.0677642000 0 H3_0 H -0.3338426754 0.8939110562 0.7614090620 H 0.0677642000 0 H8_0 H -0.1809528048 1.1515598597 0.8663630978 H 0.1201610000 0 C3_0 C -0.7029556796 0.9523006955 1.4044155823 C3 -0.3694294000 2 C7_0 C -0.4409571547 0.8461656006 1.2596611897 C3 -0.1393062000 2 N2_0 N -0.0496237403 1.2600180179 1.1582709922 N -0.4826460000 1 N1_0 N -0.8217148138 1.0455944706 1.4471169605 N 0.6580224000 2 C4_0 C -0.7573336172 0.8696697132 1.4757815543 C3 -0.0094750000 2 C6_0 C -0.4927377348 0.7660842314 1.3320743108 C3 -0.1201610000 2 H7_0 H -0.3058425943 0.8362868266 1.1776139521 H 0.1201610000 0 O0_0 O -0.7534182195 1.1233277041 1.3905531613 O1 -0.3770620000 2 O1_0 O -0.9935678128 1.0484106305 1.5389456859 O1 -0.3770620000 2 C5_0 C -0.6552900304 0.7769402203 1.4403989479 C3 -0.1201610000 2 H4_0 H -0.8834944564 0.8808344296 1.5590562947 H 0.1201610000 0 H6_0 H -0.3996907140 0.6935795480 1.3053970325 H 0.1201610000 0 H5_0 H -0.6995264455 0.7134956636 1.4959722550 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1402 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5651522230 _cell_length_b 21.1011707287 _cell_length_c 8.5771467607 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.1797060429 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4235477896 0.0635652896 0.2694384397 S2 -0.0456008000 3 C8_0 C -0.2702338600 0.0787574355 0.4883427520 C3 0.4517458000 2 C11_0 C -0.4630011806 0.1436020742 0.2166066650 C3 0.0995224000 2 N0_0 N -0.1659565636 0.0352919015 0.6162597196 N -0.5066723000 2 C9_0 C -0.2588877587 0.1443571547 0.5192465629 C3 -0.4854364000 2 C1_0 C -0.5876683479 0.1636234712 0.0316077226 C4 -0.1639421000 3 C10_0 C -0.3665765303 0.1802771818 0.3628097524 C3 -0.1193350000 2 C2_0 C -0.1606875703 -0.0295966522 0.6136979835 C3 0.4659746000 2 H0_0 H -0.0618645469 0.0529514015 0.7358955990 H 0.3325750000 0 C0_0 C -0.1605300310 0.1710454886 0.6877565180 C2 0.5043514000 1 H1_0 H -0.7470350996 0.1572021732 -0.0096250133 H 0.0677642000 0 H2_0 H -0.5503044199 0.1365907586 -0.0587757120 H 0.0677642000 0 H3_0 H -0.5620597821 0.2141150594 0.0182501746 H 0.0677642000 0 H8_0 H -0.3667020549 0.2318227708 0.3605888525 H 0.1201610000 0 C3_0 C -0.0181124707 -0.0639271691 0.7629100836 C3 -0.3694294000 2 C7_0 C -0.2923109832 -0.0660140075 0.4686910365 C3 -0.1393062000 2 N2_0 N -0.0846174667 0.1930834770 0.8287994217 N -0.4826460000 1 N1_0 N 0.1301090319 -0.0330555783 0.9156695946 N 0.6580224000 2 C4_0 C -0.0144556116 -0.1305126292 0.7634749096 C3 -0.0094750000 2 C6_0 C -0.2828017129 -0.1315772556 0.4712274671 C3 -0.1201610000 2 H7_0 H -0.4070984061 -0.0429595250 0.3534810184 H 0.1201610000 0 O0_0 O 0.1343063520 0.0270581527 0.9223993389 O1 -0.3770620000 2 O1_0 O 0.2543143084 -0.0654240770 1.0382363739 O1 -0.3770620000 2 C5_0 C -0.1441738440 -0.1644917473 0.6186244929 C3 -0.1201610000 2 H4_0 H 0.0930628042 -0.1542358903 0.8812023298 H 0.1201610000 0 H6_0 H -0.3878371506 -0.1575838273 0.3562126661 H 0.1201610000 0 H5_0 H -0.1353465216 -0.2159767968 0.6193936601 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1403 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9416292261 _cell_length_b 9.0571029662 _cell_length_c 17.0635442088 _cell_angle_alpha 75.3577797936 _cell_angle_beta 87.7256912927 _cell_angle_gamma 93.1135598515 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8634170865 0.2093472893 0.7191295279 S2 -0.0456008000 3 C8_0 C 0.9046161437 0.0332026057 0.6990444911 C3 0.4517458000 2 C11_0 C 1.0856225566 0.3070699561 0.6294223523 C3 0.0995224000 2 N0_0 N 0.7779883672 -0.1077466549 0.7455004975 N -0.5066723000 2 C9_0 C 1.0928583934 0.0517505796 0.6253116296 C3 -0.4854364000 2 C1_0 C 1.1481721587 0.4762652651 0.6096430264 C4 -0.1639421000 3 C10_0 C 1.1903155309 0.2077856356 0.5863201178 C3 -0.1193350000 2 C2_0 C 0.5899770491 -0.1503235723 0.8174909277 C3 0.4659746000 2 H0_0 H 0.8249661979 -0.2011551522 0.7229551034 H 0.3325750000 0 C0_0 C 1.1940154925 -0.0720029445 0.5958999887 C2 0.5043514000 1 H1_0 H 0.9125303813 0.5356389498 0.6087638602 H 0.0677642000 0 H2_0 H 1.2798037478 0.5170515926 0.5496030922 H 0.0677642000 0 H3_0 H 1.3068555651 0.5128724010 0.6537282212 H 0.0677642000 0 H8_0 H 1.3381263554 0.2417356766 0.5286368787 H 0.1201610000 0 C3_0 C 0.4874629948 -0.3082722839 0.8541071949 C3 -0.3694294000 2 C7_0 C 0.4842519901 -0.0438958528 0.8601464364 C3 -0.1393062000 2 N2_0 N 1.2908566512 -0.1745975105 0.5731041270 N -0.4826460000 1 N1_0 N 0.5681290054 -0.4294257054 0.8175005001 N 0.6580224000 2 C4_0 C 0.3044992207 -0.3522073148 0.9296242609 C3 -0.0094750000 2 C6_0 C 0.3013864647 -0.0903119044 0.9339272879 C3 -0.1201610000 2 H7_0 H 0.5457844394 0.0777297702 0.8348311657 H 0.1201610000 0 O0_0 O 0.4607060310 -0.5634429133 0.8511887922 O1 -0.3770620000 2 O1_0 O 0.7486225594 -0.3969795488 0.7514982525 O1 -0.3770620000 2 C5_0 C 0.2131672774 -0.2455862627 0.9705014166 C3 -0.1201610000 2 H4_0 H 0.2410024041 -0.4738105919 0.9545050882 H 0.1201610000 0 H6_0 H 0.2284684753 -0.0029599292 0.9638384504 H 0.1201610000 0 H5_0 H 0.0751972995 -0.2814419128 1.0295154089 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1404 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.0024199000 _cell_length_b 12.5608664052 _cell_length_c 23.3723071151 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9784289796 0.9318950187 0.4233744566 S2 -0.0456008000 3 C8_0 C 1.0677490943 1.0358654604 0.3861083967 C3 0.4517458000 2 C11_0 C 1.0154811483 0.8412948442 0.3690429640 C3 0.0995224000 2 N0_0 N 1.0870082410 1.1336401739 0.4128021359 N -0.5066723000 2 C9_0 C 1.1187976770 1.0018051121 0.3319103147 C3 -0.4854364000 2 C1_0 C 0.9758863986 0.7259532830 0.3758381511 C4 -0.1639421000 3 C10_0 C 1.0868719582 0.8909140539 0.3228712587 C3 -0.1193350000 2 C2_0 C 1.0392990933 1.2317548105 0.3927023610 C3 0.4659746000 2 H0_0 H 1.1338277046 1.1362236760 0.4537378000 H 0.3325750000 0 C0_0 C 1.2035170832 1.0667237999 0.2920721145 C2 0.5043514000 1 H1_0 H 0.8528913027 0.7132435565 0.3953368639 H 0.0677642000 0 H2_0 H 1.0686379164 0.6867116603 0.4034364857 H 0.0677642000 0 H3_0 H 0.9784173082 0.6875550417 0.3337185196 H 0.0677642000 0 H8_0 H 1.1207976227 0.8485743865 0.2839603189 H 0.1201610000 0 C3_0 C 1.0692010554 1.3269842972 0.4247834041 C3 -0.3694294000 2 C7_0 C 0.9549423249 1.2428898246 0.3400661302 C3 -0.1393062000 2 N2_0 N 1.2740743572 1.1198476058 0.2587301491 N -0.4826460000 1 N1_0 N 1.1546206051 1.3263438121 0.4786676948 N 0.6580224000 2 C4_0 C 1.0152256162 1.4264793242 0.4041748457 C3 -0.0094750000 2 C6_0 C 0.9055352387 1.3415902253 0.3202138256 C3 -0.1201610000 2 H7_0 H 0.9242513735 1.1722966563 0.3152857827 H 0.1201610000 0 O0_0 O 1.2081233084 1.2386469466 0.4986103035 O1 -0.3770620000 2 O1_0 O 1.1777824538 1.4116012028 0.5046929250 O1 -0.3770620000 2 C5_0 C 0.9352387226 1.4346201691 0.3520346229 C3 -0.1201610000 2 H4_0 H 1.0370629113 1.4958091421 0.4309768126 H 0.1201610000 0 H6_0 H 0.8404553811 1.3460364940 0.2793373783 H 0.1201610000 0 H5_0 H 0.8942241768 1.5115405642 0.3358534065 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1405 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2587912994 _cell_length_b 8.9108026099 _cell_length_c 18.3821625462 _cell_angle_alpha 77.7633736227 _cell_angle_beta 92.8775559854 _cell_angle_gamma 114.9892150319 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9488179320 0.3710522365 0.4244677380 S2 -0.0456008000 3 C8_0 C 0.7399328182 0.3483856490 0.4503234796 C3 0.4517458000 2 C11_0 C 0.9709679713 0.5302612531 0.3469880992 C3 0.0995224000 2 N0_0 N 0.6305001258 0.2354083233 0.5094352844 N -0.5066723000 2 C9_0 C 0.6909304266 0.4631373752 0.4001856647 C3 -0.4854364000 2 C1_0 C 1.1331121743 0.6087596827 0.2960497138 C4 -0.1639421000 3 C10_0 C 0.8240840624 0.5650814772 0.3421117216 C3 -0.1193350000 2 C2_0 C 0.6530572147 0.1189761198 0.5657650264 C3 0.4659746000 2 H0_0 H 0.5071624321 0.2374957686 0.5151960816 H 0.3325750000 0 C0_0 C 0.5250454970 0.4701616678 0.4060934899 C2 0.5043514000 1 H1_0 H 1.1223676464 0.7071148025 0.2515316056 H 0.0677642000 0 H2_0 H 1.1489888160 0.5155036381 0.2697523762 H 0.0677642000 0 H3_0 H 1.2557755901 0.6645780481 0.3256361654 H 0.0677642000 0 H8_0 H 0.8105891950 0.6610427794 0.2978053124 H 0.1201610000 0 C3_0 C 0.5141449397 0.0189290721 0.6227245463 C3 -0.3694294000 2 C7_0 C 0.8097181636 0.0904678152 0.5720478439 C3 -0.1393062000 2 N2_0 N 0.3852421990 0.4724590971 0.4108928834 N -0.4826460000 1 N1_0 N 0.3502085649 0.0370912052 0.6243647635 N 0.6580224000 2 C4_0 C 0.5340222267 -0.1036577987 0.6801812596 C3 -0.0094750000 2 C6_0 C 0.8261609379 -0.0310395122 0.6288232606 C3 -0.1201610000 2 H7_0 H 0.9209766768 0.1646931831 0.5316262177 H 0.1201610000 0 O0_0 O 0.3164838209 0.1329619969 0.5703876988 O1 -0.3770620000 2 O1_0 O 0.2424877841 -0.0424544209 0.6791653461 O1 -0.3770620000 2 C5_0 C 0.6873828707 -0.1302495549 0.6830916374 C3 -0.1201610000 2 H4_0 H 0.4242523495 -0.1778421132 0.7214210339 H 0.1201610000 0 H6_0 H 0.9498320696 -0.0479303426 0.6311624198 H 0.1201610000 0 H5_0 H 0.6989650657 -0.2272460532 0.7274368736 H 0.1201610000 0 H8_1 H 1.0076896519 0.2452459711 0.2152006749 H 0.1201610000 0 C10_1 C 0.9609702897 0.2266203760 0.1600410157 C3 -0.1193350000 2 C9_1 C 0.8798008540 0.3244125971 0.1146045958 C3 -0.4854364000 2 C11_1 C 0.9695028859 0.1044912061 0.1283399908 C3 0.0995224000 2 C0_1 C 0.8631201589 0.4628852345 0.1327161956 C2 0.5043514000 1 C8_1 C 0.8229698629 0.2728047882 0.0471893887 C3 0.4517458000 2 S0_1 S 0.8769764697 0.1081992463 0.0412607558 S2 -0.0456008000 3 C1_1 C 1.0490264506 -0.0168182758 0.1579306688 C4 -0.1639421000 3 N2_1 N 0.8524025671 0.5812368070 0.1460060875 N -0.4826460000 1 N0_1 N 0.7428677115 0.3509986620 -0.0047989604 N -0.5066723000 2 H1_1 H 1.0594554271 -0.0286230645 0.2184599694 H 0.0677642000 0 H2_1 H 1.1852796684 0.0305789922 0.1338639542 H 0.0677642000 0 H3_1 H 0.9697720667 -0.1431666340 0.1465069214 H 0.0677642000 0 C2_1 C 0.6546341006 0.3077498578 -0.0674185334 C3 0.4659746000 2 H0_1 H 0.7409738246 0.4612833324 0.0043339659 H 0.3325750000 0 C3_1 C 0.5887098210 0.4187268594 -0.1140837192 C3 -0.3694294000 2 C7_1 C 0.6224340363 0.1552023100 -0.0893023015 C3 -0.1393062000 2 N1_1 N 0.6089160000 0.5757961346 -0.0973850695 N 0.6580224000 2 C4_1 C 0.4972623901 0.3753979567 -0.1784279117 C3 -0.0094750000 2 C6_1 C 0.5305995806 0.1143866586 -0.1524965334 C3 -0.1201610000 2 H7_1 H 0.6663599340 0.0653285687 -0.0547915488 H 0.1201610000 0 O0_1 O 0.6761297135 0.6141871144 -0.0367218893 O1 -0.3770620000 2 O1_1 O 0.5601682672 0.6722852900 -0.1427917160 O1 -0.3770620000 2 C5_1 C 0.4672303201 0.2243940872 -0.1977200031 C3 -0.1201610000 2 H4_1 H 0.4475545165 0.4626855565 -0.2110706691 H 0.1201610000 0 H6_1 H 0.5063504659 -0.0061152408 -0.1665213827 H 0.1201610000 0 H5_1 H 0.3931051683 0.1896329521 -0.2467254892 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1406 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.9206993039 _cell_length_b 7.4712507110 _cell_length_c 22.5240893885 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.4049959555 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4160559888 0.2341492670 0.9285664219 S2 -0.0456008000 3 C8_0 C -0.3374537680 0.1039518410 0.9678279660 C3 0.4517458000 2 C11_0 C -0.3654843294 0.2036728967 0.8618278947 C3 0.0995224000 2 N0_0 N -0.3333162694 0.0675847916 1.0275178113 N -0.5066723000 2 C9_0 C -0.2734915954 0.0404641240 0.9296061987 C3 -0.4854364000 2 C1_0 C -0.4049911568 0.2906520804 0.8067424258 C4 -0.1639421000 3 C10_0 C -0.2908785860 0.0977759869 0.8694601251 C3 -0.1193350000 2 C2_0 C -0.3895014829 0.1089911260 1.0713534980 C3 0.4659746000 2 H0_0 H -0.2792096735 -0.0080398013 1.0439823138 H 0.3325750000 0 C0_0 C -0.1985979476 -0.0611857011 0.9503710260 C2 0.5043514000 1 H1_0 H -0.3688894860 0.2460508556 0.7683490311 H 0.0677642000 0 H2_0 H -0.3997749841 0.4373292423 0.8092913077 H 0.0677642000 0 H3_0 H -0.4764058822 0.2566623374 0.7989848781 H 0.0677642000 0 H8_0 H -0.2492578414 0.0604389813 0.8333357654 H 0.1201610000 0 C3_0 C -0.3677508652 0.0547953068 1.1317176764 C3 -0.3694294000 2 C7_0 C -0.4704250997 0.2050206853 1.0605178935 C3 -0.1393062000 2 N2_0 N -0.1358878758 -0.1421825646 0.9690779662 N -0.4826460000 1 N1_0 N -0.2883844515 -0.0441999907 1.1491858862 N 0.6580224000 2 C4_0 C -0.4242990400 0.0999106615 1.1772527854 C3 -0.0094750000 2 C6_0 C -0.5252484104 0.2468437636 1.1058257961 C3 -0.1201610000 2 H7_0 H -0.4926979221 0.2468153959 1.0158370846 H 0.1201610000 0 O0_0 O -0.2738813633 -0.0896056731 1.2023226160 O1 -0.3770620000 2 O1_0 O -0.2334292112 -0.0829943321 1.1103953625 O1 -0.3770620000 2 C5_0 C -0.5023425009 0.1955845776 1.1648263285 C3 -0.1201610000 2 H4_0 H -0.4036692840 0.0571233987 1.2221709466 H 0.1201610000 0 H6_0 H -0.5875993142 0.3187529765 1.0950674716 H 0.1201610000 0 H5_0 H -0.5463469686 0.2300952505 1.1999814356 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1407 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 7.4590151908 _cell_length_b 20.3835774008 _cell_length_c 15.8233625937 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5004338724 0.3417877838 0.8468133247 S2 -0.0456008000 3 C8_0 C -0.5397924984 0.3263902690 0.9525654879 C3 0.4517458000 2 C11_0 C -0.5552233266 0.4244352977 0.8568470476 C3 0.0995224000 2 N0_0 N -0.5121480183 0.2685400925 0.9949322555 N -0.5066723000 2 C9_0 C -0.5943369393 0.3839377347 0.9938594068 C3 -0.4854364000 2 C1_0 C -0.5512805019 0.4692675701 0.7825652619 C4 -0.1639421000 3 C10_0 C -0.6016182426 0.4390077079 0.9382998479 C3 -0.1193350000 2 C2_0 C -0.4820518500 0.2059800640 0.9660896720 C3 0.4659746000 2 H0_0 H -0.5071697277 0.2705736426 1.0603888359 H 0.3325750000 0 C0_0 C -0.6372461194 0.3849899578 1.0804252305 C2 0.5043514000 1 H1_0 H -0.5971621930 0.5180786812 0.8022422763 H 0.0677642000 0 H2_0 H -0.6386391432 0.4508387579 0.7319187337 H 0.0677642000 0 H3_0 H -0.4155291700 0.4741248808 0.7564078343 H 0.0677642000 0 H8_0 H -0.6406876739 0.4878377782 0.9587652562 H 0.1201610000 0 C3_0 C -0.4265455349 0.1556968205 1.0236692576 C3 -0.3694294000 2 C7_0 C -0.5045731296 0.1876053351 0.8806511576 C3 -0.1393062000 2 N2_0 N -0.6734812378 0.3839633056 1.1524896853 N -0.4826460000 1 N1_0 N -0.3968751592 0.1679404179 1.1121435781 N 0.6580224000 2 C4_0 C -0.3973967447 0.0913350680 0.9952738378 C3 -0.0094750000 2 C6_0 C -0.4755654927 0.1238500102 0.8539784218 C3 -0.1201610000 2 H7_0 H -0.5494754726 0.2236669449 0.8345649000 H 0.1201610000 0 O0_0 O -0.4441915785 0.2224355283 1.1431819579 O1 -0.3770620000 2 O1_0 O -0.3248792113 0.1245532535 1.1561265667 O1 -0.3770620000 2 C5_0 C -0.4212218433 0.0750216283 0.9113221404 C3 -0.1201610000 2 H4_0 H -0.3580213580 0.0551443538 1.0421963458 H 0.1201610000 0 H6_0 H -0.4982366096 0.1122902345 0.7875712884 H 0.1201610000 0 H5_0 H -0.3986910797 0.0248508900 0.8901551085 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1408 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9193554807 _cell_length_b 33.8187758139 _cell_length_c 9.2960333204 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.3552921364 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2915436263 0.3613850952 0.1016140738 S2 -0.0456008000 3 C8_0 C -0.0980452478 0.3505345515 -0.0826685591 C3 0.4517458000 2 C11_0 C -0.1571999411 0.3170174414 0.1640322420 C3 0.0995224000 2 N0_0 N -0.0962001252 0.3733601357 -0.2053863890 N -0.5066723000 2 C9_0 C 0.0723542312 0.3137526693 -0.0930057619 C3 -0.4854364000 2 C1_0 C -0.2543357901 0.3071596530 0.3252070421 C4 -0.1639421000 3 C10_0 C 0.0336939945 0.2950725817 0.0476995374 C3 -0.1193350000 2 C2_0 C -0.2454954974 0.4091761333 -0.2195198917 C3 0.4659746000 2 H0_0 H 0.0480394903 0.3627734217 -0.3072805220 H 0.3325750000 0 C0_0 C 0.2713641650 0.2979077548 -0.2283601499 C2 0.5043514000 1 H1_0 H -0.1412412218 0.3280851962 0.3909436123 H 0.0677642000 0 H2_0 H -0.1581981097 0.2774816151 0.3412414251 H 0.0677642000 0 H3_0 H -0.5407219286 0.3073556760 0.3723937920 H 0.0677642000 0 H8_0 H 0.1474063913 0.2663916899 0.0616313002 H 0.1201610000 0 C3_0 C -0.1836985431 0.4284780532 -0.3614754012 C3 -0.3694294000 2 C7_0 C -0.4668248768 0.4293480452 -0.0975406708 C3 -0.1393062000 2 N2_0 N 0.4430602467 0.2850758611 -0.3403987682 N -0.4826460000 1 N1_0 N 0.0323485784 0.4116395521 -0.4956154937 N 0.6580224000 2 C4_0 C -0.3262673628 0.4660424715 -0.3744292630 C3 -0.0094750000 2 C6_0 C -0.6074565390 0.4660456581 -0.1139209490 C3 -0.1201610000 2 H7_0 H -0.5339509510 0.4157071499 0.0118924834 H 0.1201610000 0 O0_0 O 0.1755770986 0.3782635956 -0.4892578921 O1 -0.3770620000 2 O1_0 O 0.0775020226 0.4301317317 -0.6151191674 O1 -0.3770620000 2 C5_0 C -0.5345044226 0.4852628910 -0.2524258992 C3 -0.1201610000 2 H4_0 H -0.2633535090 0.4793726346 -0.4843579808 H 0.1201610000 0 H6_0 H -0.7760035032 0.4800270265 -0.0158916455 H 0.1201610000 0 H5_0 H -0.6393256124 0.5145985563 -0.2640715397 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1409 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9143047829 _cell_length_b 8.1596623519 _cell_length_c 22.2267619904 _cell_angle_alpha 83.2882274722 _cell_angle_beta 75.2356206789 _cell_angle_gamma 62.3175361279 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1250380621 0.6210852009 0.3810371586 S2 -0.0456008000 3 C8_0 C -0.0695801244 0.8028118795 0.4252608125 C3 0.4517458000 2 C11_0 C 0.0168207798 0.6760982920 0.3178649207 C3 0.0995224000 2 N0_0 N -0.0885291305 0.8484256974 0.4847989079 N -0.5066723000 2 C9_0 C -0.2119776211 0.9051296668 0.3906780894 C3 -0.4854364000 2 C1_0 C 0.1178544858 0.5556414534 0.2613917653 C4 -0.1639421000 3 C10_0 C -0.1612016290 0.8295152572 0.3301545134 C3 -0.1193350000 2 C2_0 C 0.0163117532 0.7546634093 0.5288594136 C3 0.4659746000 2 H0_0 H -0.2107003886 0.9686220539 0.5028011393 H 0.3325750000 0 C0_0 C -0.3847828362 1.0649541627 0.4142057567 C2 0.5043514000 1 H1_0 H 0.2221750793 0.5965194635 0.2287066286 H 0.0677642000 0 H2_0 H 0.0099152882 0.5623539952 0.2371746495 H 0.0677642000 0 H3_0 H 0.1992674860 0.4098664565 0.2737509172 H 0.0677642000 0 H8_0 H -0.2595918706 0.8847418540 0.2985151155 H 0.1201610000 0 C3_0 C -0.0501245765 0.8248484942 0.5912168655 C3 -0.3694294000 2 C7_0 C 0.1897378988 0.5862867325 0.5165781696 C3 -0.1393062000 2 N2_0 N -0.5262287237 1.1994275790 0.4340448397 N -0.4826460000 1 N1_0 N -0.2296856225 0.9883640358 0.6111289265 N 0.6580224000 2 C4_0 C 0.0591438998 0.7330551870 0.6362896359 C3 -0.0094750000 2 C6_0 C 0.2943987915 0.4974371679 0.5617400214 C3 -0.1201610000 2 H7_0 H 0.2457712996 0.5205386694 0.4711501255 H 0.1201610000 0 O0_0 O -0.3149253051 1.0949107571 0.5706521246 O1 -0.3770620000 2 O1_0 O -0.2989475995 1.0238240669 0.6679176774 O1 -0.3770620000 2 C5_0 C 0.2315265087 0.5717238508 0.6218446212 C3 -0.1201610000 2 H4_0 H 0.0053622224 0.7928635903 0.6825799153 H 0.1201610000 0 H6_0 H 0.4273287626 0.3677827836 0.5500916461 H 0.1201610000 0 H5_0 H 0.3168105832 0.5026425651 0.6567305528 H 0.1201610000 0 H1_1 H 0.4783627279 0.1473115451 0.2180287559 H 0.0677642000 0 C1_1 C 0.6111553664 0.1624999001 0.1951098424 C4 -0.1639421000 3 C11_1 C 0.7176815015 0.0474888228 0.1374677251 C3 0.0995224000 2 H2_1 H 0.5671691947 0.3100136857 0.1852578970 H 0.0677642000 0 H3_1 H 0.7055268494 0.1199561638 0.2283330425 H 0.0677642000 0 S0_1 S 0.6416604818 0.1296524542 0.0684764799 S2 -0.0456008000 3 C10_1 C 0.8725352071 -0.1258851177 0.1293774911 C3 -0.1193350000 2 C8_1 C 0.8164348458 -0.0696222745 0.0280452132 C3 0.4517458000 2 C9_1 C 0.9309960034 -0.1953409039 0.0675463033 C3 -0.4854364000 2 H8_1 H 0.9452908887 -0.2035841864 0.1661651512 H 0.1201610000 0 N0_1 N 0.8486480061 -0.1060212450 -0.0335086716 N -0.5066723000 2 C0_1 C 1.0884382081 -0.3683718793 0.0466611270 C2 0.5043514000 1 C2_1 C 0.7585612881 -0.0046180050 -0.0796627874 C3 0.4659746000 2 H0_1 H 0.9627531315 -0.2330446153 -0.0501108658 H 0.3325750000 0 N2_1 N 1.2191726371 -0.5109727914 0.0280162038 N -0.4826460000 1 C3_1 C 0.8311290478 -0.0752510029 -0.1421735981 C3 -0.3694294000 2 C7_1 C 0.5933937386 0.1708309964 -0.0693916831 C3 -0.1393062000 2 N1_1 N 0.9991045018 -0.2498887401 -0.1593242094 N 0.6580224000 2 C4_1 C 0.7399696956 0.0274393833 -0.1901049969 C3 -0.0094750000 2 C6_1 C 0.5053714335 0.2691128872 -0.1171707494 C3 -0.1201610000 2 H7_1 H 0.5278402574 0.2326262629 -0.0232337511 H 0.1201610000 0 O0_1 O 1.0583890672 -0.3021984986 -0.2147136676 O1 -0.3770620000 2 O1_1 O 1.0866999105 -0.3486451872 -0.1179653855 O1 -0.3770620000 2 C5_1 C 0.5779957017 0.1981201135 -0.1780833767 C3 -0.1201610000 2 H4_1 H 0.7991895378 -0.0303935487 -0.2367920457 H 0.1201610000 0 H6_1 H 0.3760120689 0.4022364095 -0.1067232254 H 0.1201610000 0 H5_1 H 0.5068673627 0.2750439459 -0.2154229050 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1410 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 41.1813621931 _cell_length_b 30.2787259470 _cell_length_c 3.8750031507 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3560736512 -0.2956272223 -0.1255074536 S2 -0.0456008000 3 C8_0 C -0.3674651686 -0.3476124164 -0.2663953859 C3 0.4517458000 2 C11_0 C -0.3157941253 -0.3039564407 -0.2364178171 C3 0.0995224000 2 N0_0 N -0.3981927121 -0.3654827418 -0.2275361434 N -0.5066723000 2 C9_0 C -0.3405977418 -0.3704955460 -0.3939236778 C3 -0.4854364000 2 C1_0 C -0.2911823994 -0.2685521225 -0.1850245138 C4 -0.1639421000 3 C10_0 C -0.3113660556 -0.3452045068 -0.3745757331 C3 -0.1193350000 2 C2_0 C -0.4275481532 -0.3457574152 -0.2902196545 C3 0.4659746000 2 H0_0 H -0.4003440220 -0.3975901649 -0.1418035424 H 0.3325750000 0 C0_0 C -0.3426558342 -0.4132004968 -0.5396637350 C2 0.5043514000 1 H1_0 H -0.2880151932 -0.2602844516 0.0887073317 H 0.0677642000 0 H2_0 H -0.2979523170 -0.2380735515 -0.3210991645 H 0.0677642000 0 H3_0 H -0.2678045999 -0.2800268735 -0.2855674677 H 0.0677642000 0 H8_0 H -0.2879963014 -0.3565538733 -0.4705649073 H 0.1201610000 0 C3_0 C -0.4574757695 -0.3675840108 -0.2104294674 C3 -0.3694294000 2 C7_0 C -0.4298721631 -0.3032324262 -0.4390531412 C3 -0.1393062000 2 N2_0 N -0.3441406704 -0.4481150897 -0.6685635694 N -0.4826460000 1 N1_0 N -0.4584624759 -0.4095459156 -0.0404571234 N 0.6580224000 2 C4_0 C -0.4875078632 -0.3478781770 -0.2892342146 C3 -0.0094750000 2 C6_0 C -0.4596038995 -0.2843541353 -0.5119066084 C3 -0.1201610000 2 H7_0 H -0.4079357655 -0.2847637591 -0.4992594934 H 0.1201610000 0 O0_0 O -0.4851975697 -0.4250141873 0.0516086266 O1 -0.3770620000 2 O1_0 O -0.4321562806 -0.4298926519 0.0178398840 O1 -0.3770620000 2 C5_0 C -0.4888225751 -0.3067690935 -0.4422918124 C3 -0.1201610000 2 H4_0 H -0.5094262090 -0.3662646608 -0.2274015180 H 0.1201610000 0 H6_0 H -0.4598344486 -0.2515676489 -0.6276509830 H 0.1201610000 0 H5_0 H -0.5121596154 -0.2921765754 -0.5094989298 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1411 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3989671539 _cell_length_b 8.9071390368 _cell_length_c 9.2559695504 _cell_angle_alpha 71.6979313078 _cell_angle_beta 111.9589530951 _cell_angle_gamma 87.7786874596 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2869529233 0.4485881481 0.6606727816 S2 -0.0456008000 3 C8_0 C 0.3156713205 0.4106293145 0.8644510027 C3 0.4517458000 2 C11_0 C 0.4404594405 0.2827497436 0.7132928453 C3 0.0995224000 2 N0_0 N 0.2352073995 0.5003716133 0.9224395066 N -0.5066723000 2 C9_0 C 0.4417731523 0.2713965606 0.9698395823 C3 -0.4854364000 2 C1_0 C 0.4844831828 0.2526846888 0.5818502044 C4 -0.1639421000 3 C10_0 C 0.5099223422 0.2003530306 0.8815151881 C3 -0.1193350000 2 C2_0 C 0.1138910632 0.6393965240 0.8420641502 C3 0.4659746000 2 H0_0 H 0.2743064850 0.4636715576 1.0505341355 H 0.3325750000 0 C0_0 C 0.4996623255 0.2123687073 1.1444312692 C2 0.5043514000 1 H1_0 H 0.3855482174 0.3199186715 0.4566414205 H 0.0677642000 0 H2_0 H 0.4958322503 0.1245036688 0.5990224379 H 0.0677642000 0 H3_0 H 0.6094479960 0.2896620843 0.5872405016 H 0.0677642000 0 H8_0 H 0.6094833796 0.0925207645 0.9433649565 H 0.1201610000 0 C3_0 C 0.0613830619 0.7172267236 0.9355677473 C3 -0.3694294000 2 C7_0 C 0.0340017153 0.7129373191 0.6667868157 C3 -0.1393062000 2 N2_0 N 0.5507940623 0.1635858626 1.2899760736 N -0.4826460000 1 N1_0 N 0.1275468611 0.6534827917 1.1138759748 N 0.6580224000 2 C4_0 C -0.0602900172 0.8616911419 0.8541721125 C3 -0.0094750000 2 C6_0 C -0.0864846578 0.8541226153 0.5896885533 C3 -0.1201610000 2 H7_0 H 0.0655623653 0.6578287230 0.5892207009 H 0.1201610000 0 O0_0 O 0.2344424095 0.5212277818 1.1932189615 O1 -0.3770620000 2 O1_0 O 0.0793360526 0.7280751748 1.1881935939 O1 -0.3770620000 2 C5_0 C -0.1336107089 0.9309813597 0.6826918839 C3 -0.1201610000 2 H4_0 H -0.0946666363 0.9158346246 0.9311284472 H 0.1201610000 0 H6_0 H -0.1461666867 0.9061893183 0.4541032063 H 0.1201610000 0 H5_0 H -0.2281255095 1.0421595974 0.6193484532 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1412 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.4155014712 _cell_length_b 42.2566950393 _cell_length_c 8.1760310532 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.6043432778 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7126814851 0.0884401860 0.9981224424 S2 -0.0456008000 3 C8_0 C -0.7111778208 0.0995810804 0.7943663566 C3 0.4517458000 2 C11_0 C -0.7947769443 0.0505455850 0.9779365002 C3 0.0995224000 2 N0_0 N -0.6509704886 0.1277824112 0.7120094368 N -0.5066723000 2 C9_0 C -0.7767494891 0.0746501946 0.7155083280 C3 -0.4854364000 2 C1_0 C -0.8237683940 0.0267752752 1.1189833654 C4 -0.1639421000 3 C10_0 C -0.8231461505 0.0470615821 0.8218590904 C3 -0.1193350000 2 C2_0 C -0.5933470320 0.1554744527 0.7656483390 C3 0.4659746000 2 H0_0 H -0.6541553642 0.1297464858 0.5865812599 H 0.3325750000 0 C0_0 C -0.7907913733 0.0770831795 0.5484536831 C2 0.5043514000 1 H1_0 H -0.6941176175 0.0233111164 1.1534127392 H 0.0677642000 0 H2_0 H -0.8620306774 0.0039267281 1.0760590818 H 0.0677642000 0 H3_0 H -0.9373135247 0.0339044692 1.2383255364 H 0.0677642000 0 H8_0 H -0.8754339120 0.0253907605 0.7816502195 H 0.1201610000 0 C3_0 C -0.5485982143 0.1823353617 0.6514765350 C3 -0.3694294000 2 C7_0 C -0.5777954055 0.1597226170 0.9319848973 C3 -0.1393062000 2 N2_0 N -0.8013141963 0.0795569407 0.4091974020 N -0.4826460000 1 N1_0 N -0.5595543499 0.1815638346 0.4798599690 N 0.6580224000 2 C4_0 C -0.4928626050 0.2111892370 0.7057372601 C3 -0.0094750000 2 C6_0 C -0.5233804143 0.1883800582 0.9827865990 C3 -0.1201610000 2 H7_0 H -0.6108607566 0.1403315209 1.0246320388 H 0.1201610000 0 O0_0 O -0.5955746461 0.1556961585 0.4184624606 O1 -0.3770620000 2 O1_0 O -0.5325569939 0.2064978449 0.3925552180 O1 -0.3770620000 2 C5_0 C -0.4797569214 0.2143861948 0.8691929184 C3 -0.1201610000 2 H4_0 H -0.4610915577 0.2308269482 0.6149534655 H 0.1201610000 0 H6_0 H -0.5165846463 0.1905484126 1.1134980560 H 0.1201610000 0 H5_0 H -0.4381490598 0.2371076819 0.9081229738 H 0.1201610000 0 H6_1 H -0.3201944539 0.0571451560 1.0096042542 H 0.1201610000 0 C6_1 C -0.3121935639 0.0592156243 1.1399482780 C3 -0.1201610000 2 C5_1 C -0.3574624347 0.0332130039 1.2536937696 C3 -0.1201610000 2 C7_1 C -0.2551577853 0.0877105278 1.1901216715 C3 -0.1393062000 2 C4_1 C -0.3421490853 0.0362392144 1.4165953472 C3 -0.0094750000 2 H5_1 H -0.4034867740 0.0108437663 1.2142314701 H 0.1201610000 0 C2_1 C -0.2392506467 0.0918847853 1.3564292476 C3 0.4659746000 2 H7_1 H -0.2208867307 0.1070695884 1.0972503618 H 0.1201610000 0 C3_1 C -0.2846417753 0.0649954454 1.4703241397 C3 -0.3694294000 2 H4_1 H -0.3731602665 0.0166921052 1.5082352610 H 0.1201610000 0 N0_1 N -0.1813005033 0.1195221883 1.4102715379 N -0.5066723000 2 N1_1 N -0.2744576417 0.0656431221 1.6424072859 N 0.6580224000 2 C8_1 C -0.1208650235 0.1477831515 1.3284211288 C3 0.4517458000 2 H0_1 H -0.1769865302 0.1173944057 1.5352772097 H 0.3325750000 0 O0_1 O -0.3056193528 0.0408100334 1.7304116252 O1 -0.3770620000 2 O1_1 O -0.2354328562 0.0913650127 1.7031467024 O1 -0.3770620000 2 S0_1 S -0.1208575032 0.1592236620 1.1254581558 S2 -0.0456008000 3 C9_1 C -0.0524178325 0.1724544098 1.4067692679 C3 -0.4854364000 2 C11_1 C -0.0339172929 0.1967749454 1.1450034781 C3 0.0995224000 2 C0_1 C -0.0384678356 0.1699929629 1.5738110780 C2 0.5043514000 1 C10_1 C -0.0032330519 0.1999616273 1.3000516167 C3 -0.1193350000 2 C1_1 C -0.0032460878 0.2209356313 1.0056713985 C4 -0.1639421000 3 N2_1 N -0.0284042911 0.1677390304 1.7133233377 N -0.4826460000 1 H8_1 H 0.0549551990 0.2212751746 1.3377613018 H 0.1201610000 0 H1_1 H -0.1395022821 0.2290936645 0.9943149681 H 0.0677642000 0 H2_1 H 0.0828458725 0.2116776537 0.8782509738 H 0.0677642000 0 H3_1 H 0.0708041177 0.2413656841 1.0369598078 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1413 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.9734393155 _cell_length_b 8.1710737932 _cell_length_c 14.3275095090 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.3942357343 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8737731560 0.1966082237 0.4307049275 S2 -0.0456008000 3 C8_0 C -0.8215768217 0.1086719676 0.5475785044 C3 0.4517458000 2 C11_0 C -1.0098093222 0.2835790286 0.4468843650 C3 0.0995224000 2 N0_0 N -0.7078873236 0.0229007972 0.5911840051 N -0.5066723000 2 C9_0 C -0.9052807049 0.1508896461 0.5983783562 C3 -0.4854364000 2 C1_0 C -1.1103127075 0.3692178949 0.3630141099 C4 -0.1639421000 3 C10_0 C -1.0111600935 0.2511928170 0.5403091351 C3 -0.1193350000 2 C2_0 C -0.6413068147 -0.0803612384 0.5506657914 C3 0.4659746000 2 H0_0 H -0.6622909436 0.0355284508 0.6672943586 H 0.3325750000 0 C0_0 C -0.8863970340 0.0887085664 0.6941960003 C2 0.5043514000 1 H1_0 H -1.1602832058 0.2818364994 0.3034991407 H 0.0677642000 0 H2_0 H -1.0680369306 0.4648506422 0.3298995440 H 0.0677642000 0 H3_0 H -1.1829191626 0.4261538796 0.3893596851 H 0.0677642000 0 H8_0 H -1.0867431418 0.2956975680 0.5668718773 H 0.1201610000 0 C3_0 C -0.5197414956 -0.1506179704 0.6114990152 C3 -0.3694294000 2 C7_0 C -0.6875478319 -0.1244622847 0.4488030130 C3 -0.1393062000 2 N2_0 N -0.8688363598 0.0295222387 0.7723454348 N -0.4826460000 1 N1_0 N -0.4597743052 -0.1118031681 0.7148731127 N 0.6580224000 2 C4_0 C -0.4516506562 -0.2586521980 0.5709105161 C3 -0.0094750000 2 C6_0 C -0.6188904372 -0.2307729814 0.4104730244 C3 -0.1201610000 2 H7_0 H -0.7794622087 -0.0741007617 0.4000057180 H 0.1201610000 0 O0_0 O -0.5201968119 -0.0222859224 0.7569133049 O1 -0.3770620000 2 O1_0 O -0.3488535114 -0.1643683289 0.7620174119 O1 -0.3770620000 2 C5_0 C -0.4997507124 -0.2983617369 0.4710585774 C3 -0.1201610000 2 H4_0 H -0.3604760105 -0.3095315533 0.6205597835 H 0.1201610000 0 H6_0 H -0.6585908992 -0.2638038370 0.3319230533 H 0.1201610000 0 H5_0 H -0.4471027829 -0.3813545691 0.4392954594 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1414 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.1467295392 _cell_length_b 3.9761625070 _cell_length_c 37.5831691470 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.7490174111 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6616586423 0.1216996494 0.0908566216 S2 -0.0456008000 3 C8_0 C -0.5609850745 -0.0129353344 0.0929592377 C3 0.4517458000 2 C11_0 C -0.6550926014 -0.0294656033 0.0470689444 C3 0.0995224000 2 N0_0 N -0.5177991684 0.0458289614 0.1205088237 N -0.5066723000 2 C9_0 C -0.5245204619 -0.1754854513 0.0605518942 C3 -0.4854364000 2 C1_0 C -0.7277442861 0.0061565408 0.0283419033 C4 -0.1639421000 3 C10_0 C -0.5786950914 -0.1796137091 0.0347402040 C3 -0.1193350000 2 C2_0 C -0.5444506226 0.1842876131 0.1541692025 C3 0.4659746000 2 H0_0 H -0.4532300748 0.0068047744 0.1148449614 H 0.3325750000 0 C0_0 C -0.4444058812 -0.3283235190 0.0548019369 C2 0.5043514000 1 H1_0 H -0.7478479160 0.2687936628 0.0272467842 H 0.0677642000 0 H2_0 H -0.7833024386 -0.1343857938 0.0422779446 H 0.0677642000 0 H3_0 H -0.7091013111 -0.0866814366 0.0004483456 H 0.0677642000 0 H8_0 H -0.5620016164 -0.2949133651 0.0080980163 H 0.1201610000 0 C3_0 C -0.4851589453 0.2811429157 0.1762130883 C3 -0.3694294000 2 C7_0 C -0.6308473222 0.2393218658 0.1689530791 C3 -0.1393062000 2 N2_0 N -0.3790728795 -0.4665477466 0.0499522993 N -0.4826460000 1 N1_0 N -0.3958578194 0.2231757577 0.1655395034 N 0.6580224000 2 C4_0 C -0.5128823146 0.4365020698 0.2100702486 C3 -0.0094750000 2 C6_0 C -0.6564215349 0.3889829008 0.2024589442 C3 -0.1201610000 2 H7_0 H -0.6792209412 0.1523731658 0.1546237149 H 0.1201610000 0 O0_0 O -0.3682440408 0.0676658185 0.1362180871 O1 -0.3770620000 2 O1_0 O -0.3476141645 0.3240930799 0.1854994856 O1 -0.3770620000 2 C5_0 C -0.5977130421 0.4919042476 0.2233762644 C3 -0.1201610000 2 H4_0 H -0.4651583872 0.5109521089 0.2253326579 H 0.1201610000 0 H6_0 H -0.7237729210 0.4256537509 0.2123843960 H 0.1201610000 0 H5_0 H -0.6185667352 0.6111156731 0.2497161880 H 0.1201610000 0 N2_1 N -0.8266554899 -0.1621120132 0.1623182867 N -0.4826460000 1 C0_1 C -0.8969624983 -0.0700473090 0.1677940117 C2 0.5043514000 1 C9_1 C -0.9821216191 0.0332305142 0.1757969143 C3 -0.4854364000 2 C8_1 C -1.0410381614 -0.0442390600 0.1539775489 C3 0.4517458000 2 C10_1 C -1.0193498797 0.2090125304 0.2081812719 C3 -0.1193350000 2 S0_1 S -1.1397093504 0.1045452912 0.1741131413 S2 -0.0456008000 3 N0_1 N -1.0211958913 -0.2163719003 0.1219104159 N -0.5066723000 2 C11_1 C -1.1041076247 0.2651290593 0.2112987255 C3 0.0995224000 2 H8_1 H -0.9831683697 0.2929979936 0.2281042284 H 0.1201610000 0 C2_1 C -1.0707013460 -0.3187000734 0.0979278882 C3 0.4659746000 2 H0_1 H -0.9592521125 -0.2970385778 0.1137306299 H 0.3325750000 0 C1_1 C -1.1653427110 0.4335244733 0.2409275891 C4 -0.1639421000 3 C3_1 C -1.0346733772 -0.5137781570 0.0666107875 C3 -0.3694294000 2 C7_1 C -1.1572824049 -0.2412261388 0.1022392016 C3 -0.1393062000 2 H1_1 H -1.2269219194 0.4701363406 0.2332723235 H 0.0677642000 0 H2_1 H -1.1753245930 0.2883359354 0.2663104921 H 0.0677642000 0 H3_1 H -1.1418501208 0.6821709496 0.2469227531 H 0.0677642000 0 N1_1 N -0.9489674035 -0.6321245239 0.0601546012 N 0.6580224000 2 C4_1 C -1.0832252195 -0.6087954438 0.0410546736 C3 -0.0094750000 2 C6_1 C -1.2041627367 -0.3388824422 0.0768345133 C3 -0.1201610000 2 H7_1 H -1.1894790760 -0.0965535478 0.1253564297 H 0.1201610000 0 O0_1 O -0.9001528817 -0.5379489282 0.0809244841 O1 -0.3770620000 2 O1_1 O -0.9244781590 -0.8281803436 0.0344439994 O1 -0.3770620000 2 C5_1 C -1.1673090613 -0.5199498936 0.0458174912 C3 -0.1201610000 2 H4_1 H -1.0530498770 -0.7578100121 0.0178787578 H 0.1201610000 0 H6_1 H -1.2706905034 -0.2720294244 0.0811055077 H 0.1201610000 0 H5_1 H -1.2049534424 -0.5928316778 0.0260625785 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1415 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.3866514291 _cell_length_b 7.9351258779 _cell_length_c 13.8097645920 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.9717941920 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2447966812 0.3822565548 0.8053907241 S2 -0.0456008000 3 C8_0 C 0.2516020452 0.2114632448 0.7307190877 C3 0.4517458000 2 C11_0 C 0.1080731523 0.4538791436 0.6987378929 C3 0.0995224000 2 N0_0 N 0.3365046177 0.0840158024 0.7695692122 N -0.5066723000 2 C9_0 C 0.1499397696 0.2108073475 0.6263672175 C3 -0.4854364000 2 C1_0 C 0.0526198332 0.6143470478 0.7109596351 C4 -0.1639421000 3 C10_0 C 0.0686112855 0.3483706297 0.6101304739 C3 -0.1193350000 2 C2_0 C 0.4566101011 0.0877275459 0.8481957940 C3 0.4659746000 2 H0_0 H 0.3096094866 -0.0351734436 0.7370833509 H 0.3325750000 0 C0_0 C 0.1364369389 0.0914261123 0.5459528962 C2 0.5043514000 1 H1_0 H -0.0368306390 0.6339847529 0.6392223735 H 0.0677642000 0 H2_0 H 0.1105050237 0.7232806803 0.7169927986 H 0.0677642000 0 H3_0 H 0.0407609475 0.6136668053 0.7849747996 H 0.0677642000 0 H8_0 H -0.0157483912 0.3669106406 0.5343795282 H 0.1201610000 0 C3_0 C 0.5261221423 -0.0646187879 0.8846329127 C3 -0.3694294000 2 C7_0 C 0.5177953085 0.2397619646 0.8954479096 C3 -0.1393062000 2 N2_0 N 0.1285521152 -0.0058044016 0.4791220579 N -0.4826460000 1 N1_0 N 0.4735051424 -0.2272785127 0.8455464776 N 0.6580224000 2 C4_0 C 0.6501318014 -0.0605665188 0.9636679362 C3 -0.0094750000 2 C6_0 C 0.6395474117 0.2409617344 0.9732897363 C3 -0.1201610000 2 H7_0 H 0.4704006952 0.3596434607 0.8680638310 H 0.1201610000 0 O0_0 O 0.3636264394 -0.2379244656 0.7712083334 O1 -0.3770620000 2 O1_0 O 0.5368867866 -0.3555412484 0.8861508184 O1 -0.3770620000 2 C5_0 C 0.7069075227 0.0905134379 1.0083575275 C3 -0.1201610000 2 H4_0 H 0.6984423406 -0.1801069616 0.9884227399 H 0.1201610000 0 H6_0 H 0.6841793966 0.3612644417 1.0057147347 H 0.1201610000 0 H5_0 H 0.8028218167 0.0935947665 1.0697314829 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1416 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1502872905 _cell_length_b 8.6218419777 _cell_length_c 11.5287370885 _cell_angle_alpha 80.3837069714 _cell_angle_beta 91.5814643286 _cell_angle_gamma 62.6619174622 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1417407132 0.6914384870 0.3501932923 S2 -0.0456008000 3 C8_0 C -0.0486911040 0.8299932229 0.4260153774 C3 0.4517458000 2 C11_0 C 0.0258851729 0.8345348968 0.2144446465 C3 0.0995224000 2 N0_0 N -0.0602527950 0.8028535127 0.5453222859 N -0.5066723000 2 C9_0 C -0.1973019993 0.9847701527 0.3468349270 C3 -0.4854364000 2 C1_0 C 0.1268795511 0.7851288263 0.1055294386 C4 -0.1639421000 3 C10_0 C -0.1532088420 0.9841414843 0.2269684802 C3 -0.1193350000 2 C2_0 C 0.0536849649 0.6594460610 0.6353420798 C3 0.4659746000 2 H0_0 H -0.1808320113 0.9055341914 0.5763995526 H 0.3325750000 0 C0_0 C -0.3660133594 1.1242211315 0.3860854122 C2 0.5043514000 1 H1_0 H 0.2410310820 0.6426088042 0.1204743934 H 0.0677642000 0 H2_0 H 0.2130356949 0.8602731507 0.0775775242 H 0.0677642000 0 H3_0 H 0.0062061818 0.8142402290 0.0322400612 H 0.0677642000 0 H8_0 H -0.2536708379 1.0913442663 0.1534074723 H 0.1201610000 0 C3_0 C 0.0015377790 0.6676892999 0.7544255186 C3 -0.3694294000 2 C7_0 C 0.2236827315 0.4984748928 0.6181887724 C3 -0.1393062000 2 N2_0 N -0.5013298870 1.2387450047 0.4226462848 N -0.4826460000 1 N1_0 N -0.1705691168 0.8194503706 0.7839776980 N 0.6580224000 2 C4_0 C 0.1200706622 0.5224382025 0.8484537570 C3 -0.0094750000 2 C6_0 C 0.3356131208 0.3567674291 0.7117702858 C3 -0.1201610000 2 H7_0 H 0.2695287486 0.4810878527 0.5301845865 H 0.1201610000 0 O0_0 O -0.2744241636 0.9584043175 0.7042390156 O1 -0.3770620000 2 O1_0 O -0.2160262256 0.8143325862 0.8882803195 O1 -0.3770620000 2 C5_0 C 0.2857810515 0.3679749655 0.8282521198 C3 -0.1201610000 2 H4_0 H 0.0763590766 0.5363813006 0.9370247427 H 0.1201610000 0 H6_0 H 0.4632449610 0.2341454570 0.6943507806 H 0.1201610000 0 H5_0 H 0.3739747532 0.2554988180 0.9014836496 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1417 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.0030335410 _cell_length_b 7.2947295958 _cell_length_c 45.0982434848 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.9329711012 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0803599653 -0.0327209064 0.6608602172 S2 -0.0456008000 3 C8_0 C -0.0044440919 0.0925676850 0.6411283232 C3 0.4517458000 2 C11_0 C 0.0397024311 0.0056999726 0.6947451123 C3 0.0995224000 2 N0_0 N -0.0172094870 0.1240148733 0.6110201449 N -0.5066723000 2 C9_0 C -0.0631356254 0.1602301732 0.6605803856 C3 -0.4854364000 2 C1_0 C 0.0880309819 -0.0755172297 0.7225334114 C4 -0.1639421000 3 C10_0 C -0.0363918841 0.1108498462 0.6909884834 C3 -0.1193350000 2 C2_0 C 0.0327580294 0.0813636710 0.5885494814 C3 0.4659746000 2 H0_0 H -0.0737168391 0.1991311232 0.6029900406 H 0.3325750000 0 C0_0 C -0.1412293162 0.2594025027 0.6501880529 C2 0.5043514000 1 H1_0 H 0.0654591666 -0.2160555328 0.7264018751 H 0.0677642000 0 H2_0 H 0.0763715571 0.0073673752 0.7419954873 H 0.0677642000 0 H3_0 H 0.1608401667 -0.0798307277 0.7216277169 H 0.0677642000 0 H8_0 H -0.0726043715 0.1560002541 0.7091811308 H 0.1201610000 0 C3_0 C 0.0026472629 0.1367376750 0.5584397864 C3 -0.3694294000 2 C7_0 C 0.1146465581 -0.0162403705 0.5932078179 C3 -0.1393062000 2 N2_0 N -0.2068392653 0.3373565852 0.6407358535 N -0.4826460000 1 N1_0 N -0.0789166725 0.2361716047 0.5504484032 N 0.6580224000 2 C4_0 C 0.0526717006 0.0923164102 0.5349742121 C3 -0.0094750000 2 C6_0 C 0.1624673326 -0.0589789089 0.5697930042 C3 -0.1201610000 2 H7_0 H 0.1427125620 -0.0592920922 0.6154772594 H 0.1201610000 0 O0_0 O -0.1289898491 0.2727955786 0.5703974277 O1 -0.3770620000 2 O1_0 O -0.1002002103 0.2836102509 0.5239288852 O1 -0.3770620000 2 C5_0 C 0.1314430298 -0.0062640410 0.5403578463 C3 -0.1201610000 2 H4_0 H 0.0265888563 0.1381398461 0.5126571385 H 0.1201610000 0 H6_0 H 0.2258186167 -0.1324091585 0.5744778528 H 0.1201610000 0 H5_0 H 0.1690350053 -0.0426138605 0.5220265058 H 0.1201610000 0 H6_1 H 0.0717601316 -0.4652873957 0.6752876168 H 0.1201610000 0 C6_1 C 0.1345216463 -0.5408789872 0.6798754201 C3 -0.1201610000 2 C5_1 C 0.1635923630 -0.6007048602 0.7091009662 C3 -0.1201610000 2 C7_1 C 0.1833382481 -0.5792086024 0.6565090452 C3 -0.1393062000 2 C4_1 C 0.2415631096 -0.7022644860 0.7142440134 C3 -0.0094750000 2 H5_1 H 0.1248769359 -0.5688649172 0.7273758669 H 0.1201610000 0 C2_1 C 0.2644071293 -0.6796108643 0.6609775120 C3 0.4659746000 2 H7_1 H 0.1568594275 -0.5300972845 0.6344250669 H 0.1201610000 0 C3_1 C 0.2924653590 -0.7428282518 0.6908258644 C3 -0.3694294000 2 H4_1 H 0.2658832978 -0.7543288196 0.7363402229 H 0.1201610000 0 N0_1 N 0.3149875491 -0.7193522939 0.6385085812 N -0.5066723000 2 N1_1 N 0.3718970538 -0.8499268041 0.6984145563 N 0.6580224000 2 C8_1 C 0.3019597764 -0.6892925647 0.6083463049 C3 0.4517458000 2 H0_1 H 0.3719395088 -0.7930351091 0.6465109121 H 0.3325750000 0 O0_1 O 0.3872835784 -0.9187473376 0.7238903603 O1 -0.3770620000 2 O1_1 O 0.4259307020 -0.8718348448 0.6791652651 O1 -0.3770620000 2 S0_1 S 0.2163272271 -0.5669795504 0.5884024102 S2 -0.0456008000 3 C9_1 C 0.3610564845 -0.7566061206 0.5889976245 C3 -0.4854364000 2 C11_1 C 0.2575000963 -0.6054725222 0.5545555416 C3 0.0995224000 2 C0_1 C 0.4392678278 -0.8550575325 0.5995027148 C2 0.5043514000 1 C10_1 C 0.3342539273 -0.7085406718 0.5585248346 C3 -0.1193350000 2 C1_1 C 0.2103189588 -0.5243909350 0.5266052070 C4 -0.1639421000 3 N2_1 N 0.5048473931 -0.9327455235 0.6090650828 N -0.4826460000 1 H8_1 H 0.3713364302 -0.7510499217 0.5403837259 H 0.1201610000 0 H1_1 H 0.1370316137 -0.5384098197 0.5252367391 H 0.0677642000 0 H2_1 H 0.2251410432 -0.3775253208 0.5247656927 H 0.0677642000 0 H3_1 H 0.2319953509 -0.5927789465 0.5070210076 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1418 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 22.0177610241 _cell_length_b 3.8643995514 _cell_length_c 14.0722802868 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3502678621 0.8944140875 0.9901639014 S2 -0.0456008000 3 C8_0 C 0.3399047456 0.7469262806 1.1046698328 C3 0.4517458000 2 C11_0 C 0.4285946428 0.8465147711 0.9956109410 C3 0.0995224000 2 N0_0 N 0.2853960070 0.6971093730 1.1499954228 N -0.5066723000 2 C9_0 C 0.3961754290 0.6683251308 1.1463972242 C3 -0.4854364000 2 C1_0 C 0.4667596014 0.9316724489 0.9111729985 C4 -0.1639421000 3 C10_0 C 0.4458648017 0.7251991200 1.0829704928 C3 -0.1193350000 2 C2_0 C 0.2267858171 0.7389522018 1.1190714926 C3 0.4659746000 2 H0_0 H 0.2867909090 0.5878151474 1.2172709875 H 0.3325750000 0 C0_0 C 0.4014120191 0.5388098058 1.2395719834 C2 0.5043514000 1 H1_0 H 0.4716491702 1.2123910405 0.9013673833 H 0.0677642000 0 H2_0 H 0.4465383025 0.8293100861 0.8456129250 H 0.0677642000 0 H3_0 H 0.5122510158 0.8190338477 0.9182798381 H 0.0677642000 0 H8_0 H 0.4928858107 0.6747169013 1.1022405349 H 0.1201610000 0 C3_0 C 0.1770941841 0.6188548462 1.1761788655 C3 -0.3694294000 2 C7_0 C 0.2116535877 0.8953122944 1.0312448837 C3 -0.1393062000 2 N2_0 N 0.4044243933 0.4299833084 1.3171317426 N -0.4826460000 1 N1_0 N 0.1853845801 0.4456813412 1.2652350620 N 0.6580224000 2 C4_0 C 0.1168404657 0.6539707636 1.1444847034 C3 -0.0094750000 2 C6_0 C 0.1521023877 0.9241702587 1.0010136837 C3 -0.1201610000 2 H7_0 H 0.2469927067 0.9995401844 0.9855332661 H 0.1201610000 0 O0_0 O 0.2384197087 0.4107029119 1.2991297694 O1 -0.3770620000 2 O1_0 O 0.1399639385 0.3285974460 1.3073691067 O1 -0.3770620000 2 C5_0 C 0.1041201189 0.8021095485 1.0576337451 C3 -0.1201610000 2 H4_0 H 0.0811959397 0.5561997622 1.1907436236 H 0.1201610000 0 H6_0 H 0.1424361046 1.0471982344 0.9329739793 H 0.1201610000 0 H5_0 H 0.0574343327 0.8229652647 1.0330089117 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1419 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 10.3616480592 _cell_length_b 20.1762950223 _cell_length_c 7.7325519501 _cell_angle_alpha 90.0000000000 _cell_angle_beta 131.3250082149 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1540164915 -0.0434012499 0.0384371596 S2 -0.0456008000 3 C8_0 C 0.0583174960 -0.0471864549 0.1597752065 C3 0.4517458000 2 C11_0 C -0.1556337495 0.0426838893 0.0382910216 C3 0.0995224000 2 N0_0 N 0.1435518174 -0.1045520890 0.1901145800 N -0.5066723000 2 C9_0 C 0.1246171010 0.0168208513 0.1983932054 C3 -0.4854364000 2 C1_0 C -0.3161959059 0.0797073705 -0.0639743980 C4 -0.1639421000 3 C10_0 C 0.0017876983 0.0672032899 0.1312800503 C3 -0.1193350000 2 C2_0 C 0.1202269708 -0.1676525779 0.2313644988 C3 0.4659746000 2 H0_0 H 0.2285237709 -0.1029793426 0.1629597728 H 0.3325750000 0 C0_0 C 0.2907459623 0.0301566342 0.2811479368 C2 0.5043514000 1 H1_0 H -0.3684427599 0.0667232894 0.0173071295 H 0.0677642000 0 H2_0 H -0.4164626429 0.0688284995 -0.2484969936 H 0.0677642000 0 H3_0 H -0.2898024659 0.1330186856 -0.0452886956 H 0.0677642000 0 H8_0 H 0.0314264293 0.1198532216 0.1544384077 H 0.1201610000 0 C3_0 C 0.1942122759 -0.2238435611 0.2117442279 C3 -0.3694294000 2 C7_0 C 0.0251986910 -0.1804794740 0.2992133562 C3 -0.1393062000 2 N2_0 N 0.4267683232 0.0420683226 0.3445414002 N -0.4826460000 1 N1_0 N 0.2999639011 -0.2175668280 0.1545929614 N 0.6580224000 2 C4_0 C 0.1650354490 -0.2883016759 0.2486999895 C3 -0.0094750000 2 C6_0 C 0.0000944437 -0.2442167974 0.3382595211 C3 -0.1201610000 2 H7_0 H -0.0278575277 -0.1387833290 0.3235883980 H 0.1201610000 0 O0_0 O 0.3623027205 -0.2683799168 0.1420945770 O1 -0.3770620000 2 O1_0 O 0.3293466181 -0.1605946939 0.1186485718 O1 -0.3770620000 2 C5_0 C 0.0673203760 -0.2991112395 0.3086414065 C3 -0.1201610000 2 H4_0 H 0.2231454417 -0.3291848747 0.2300328635 H 0.1201610000 0 H6_0 H -0.0715073273 -0.2514184376 0.3947332897 H 0.1201610000 0 H5_0 H 0.0452363638 -0.3492951713 0.3363726692 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1420 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 29.8702966860 _cell_length_b 3.9654346028 _cell_length_c 25.2715863564 _cell_angle_alpha 90.0000000000 _cell_angle_beta 128.1419745630 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4235506265 0.0318662723 0.0812286476 S2 -0.0456008000 3 C8_0 C -0.3852549257 -0.1566842313 0.0588266755 C3 0.4517458000 2 C11_0 C -0.3679672182 0.0020612704 0.1667030472 C3 0.0995224000 2 N0_0 N -0.4137969491 -0.2300932710 -0.0082338402 N -0.5066723000 2 C9_0 C -0.3302905940 -0.2348578240 0.1163115043 C3 -0.4854364000 2 C1_0 C -0.3747542601 0.1148218506 0.2176354631 C4 -0.1639421000 3 C10_0 C -0.3213740840 -0.1400249366 0.1769767444 C3 -0.1193350000 2 C2_0 C -0.3939299951 -0.2466776707 -0.0448072922 C3 0.4659746000 2 H0_0 H -0.4556963580 -0.3075795851 -0.0363762540 H 0.3325750000 0 C0_0 C -0.2892774223 -0.4148047441 0.1169471239 C2 0.5043514000 1 H1_0 H -0.3826395350 0.3873660844 0.2144363923 H 0.0677642000 0 H2_0 H -0.3358136431 0.0553567212 0.2681213276 H 0.0677642000 0 H3_0 H -0.4108372523 -0.0122877566 0.2105595127 H 0.0677642000 0 H8_0 H -0.2816761774 -0.1877974119 0.2268617345 H 0.1201610000 0 C3_0 C -0.4273676307 -0.4041597538 -0.1096892589 C3 -0.3694294000 2 C7_0 C -0.3413521031 -0.1048196061 -0.0216634090 C3 -0.1393062000 2 N2_0 N -0.2546139298 -0.5687560429 0.1192800685 N -0.4826460000 1 N1_0 N -0.4814262766 -0.5559233356 -0.1382512257 N 0.6580224000 2 C4_0 C -0.4075307901 -0.4229696379 -0.1476414791 C3 -0.0094750000 2 C6_0 C -0.3228614268 -0.1236481734 -0.0600780825 C3 -0.1201610000 2 H7_0 H -0.3158043805 0.0280744748 0.0262552247 H 0.1201610000 0 O0_0 O -0.5053308569 -0.7276358339 -0.1904639633 O1 -0.3770620000 2 O1_0 O -0.5040152430 -0.5164850448 -0.1094323947 O1 -0.3770620000 2 C5_0 C -0.3554085474 -0.2866181635 -0.1228802614 C3 -0.1201610000 2 H4_0 H -0.4343848550 -0.5470429540 -0.1964435114 H 0.1201610000 0 H6_0 H -0.2826966189 -0.0060090818 -0.0419128008 H 0.1201610000 0 H5_0 H -0.3395161458 -0.3021567377 -0.1516116723 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1421 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.9327978063 _cell_length_b 8.1279478637 _cell_length_c 7.5147165301 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.7519415864 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6797040553 0.2540639854 0.3426789623 S2 -0.0456008000 3 C8_0 C -0.7032207909 0.0492937336 0.3679802236 C3 0.4517458000 2 C11_0 C -0.6003775372 0.2081907637 0.2036295930 C3 0.0995224000 2 N0_0 N -0.7621477529 -0.0140356826 0.4725996179 N -0.5066723000 2 C9_0 C -0.6513841249 -0.0507362985 0.2669924314 C3 -0.4854364000 2 C1_0 C -0.5503251733 0.3406913150 0.1310744903 C4 -0.1639421000 3 C10_0 C -0.5936228991 0.0422287754 0.1753309909 C3 -0.1193350000 2 C2_0 C -0.8176982616 0.0581039583 0.5833493205 C3 0.4659746000 2 H0_0 H -0.7656960651 -0.1413153120 0.4796202737 H 0.3325750000 0 C0_0 C -0.6559883047 -0.2233198514 0.2624231967 C2 0.5043514000 1 H1_0 H -0.5406937677 0.4219023104 0.2396994586 H 0.0677642000 0 H2_0 H -0.5688935443 0.4193911875 0.0329433466 H 0.0677642000 0 H3_0 H -0.5012997526 0.2856525377 0.0627102838 H 0.0677642000 0 H8_0 H -0.5485040113 -0.0148855225 0.0914526614 H 0.1201610000 0 C3_0 C -0.8704831997 -0.0428144274 0.6895895930 C3 -0.3694294000 2 C7_0 C -0.8271465639 0.2302480226 0.6001511174 C3 -0.1393062000 2 N2_0 N -0.6601713812 -0.3670762156 0.2601158246 N -0.4826460000 1 N1_0 N -0.8654381484 -0.2184080056 0.6972076590 N 0.6580224000 2 C4_0 C -0.9300865551 0.0283660563 0.7951508996 C3 -0.0094750000 2 C6_0 C -0.8856450848 0.2976899849 0.7078830706 C3 -0.1201610000 2 H7_0 H -0.7887009481 0.3134963430 0.5247687451 H 0.1201610000 0 O0_0 O -0.8158653897 -0.2919050217 0.5938347608 O1 -0.3770620000 2 O1_0 O -0.9099167766 -0.2968621297 0.8069053640 O1 -0.3770620000 2 C5_0 C -0.9382849636 0.1968947514 0.8042721457 C3 -0.1201610000 2 H4_0 H -0.9690103274 -0.0545784436 0.8687619933 H 0.1201610000 0 H6_0 H -0.8904050541 0.4312302351 0.7168931688 H 0.1201610000 0 H5_0 H -0.9845076870 0.2508367242 0.8871466792 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1422 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.8406186742 _cell_length_b 8.2204726950 _cell_length_c 13.2838988072 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.9194917488 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7106415572 -0.0771254096 -0.1589015438 S2 -0.0456008000 3 C8_0 C -0.7334013611 0.1236530964 -0.1419467053 C3 0.4517458000 2 C11_0 C -0.6352371882 -0.0270581837 -0.2433341923 C3 0.0995224000 2 N0_0 N -0.7908663640 0.1827568126 -0.0804012062 N -0.5066723000 2 C9_0 C -0.6834292072 0.2260453160 -0.1999105288 C3 -0.4854364000 2 C1_0 C -0.5875378097 -0.1551122462 -0.2877159676 C4 -0.1639421000 3 C10_0 C -0.6282264583 0.1376977608 -0.2573326572 C3 -0.1193350000 2 C2_0 C -0.8457930539 0.1072065493 -0.0251058041 C3 0.4659746000 2 H0_0 H -0.7956048117 0.3082884521 -0.0759024790 H 0.3325750000 0 C0_0 C -0.6880937187 0.3967668783 -0.1976024394 C2 0.5043514000 1 H1_0 H -0.5474377517 -0.1072090825 -0.3604402465 H 0.0677642000 0 H2_0 H -0.6034633929 -0.2651086072 -0.3126911509 H 0.0677642000 0 H3_0 H -0.5738012889 -0.1912016982 -0.2230165006 H 0.0677642000 0 H8_0 H -0.5847615720 0.1954764713 -0.3078577714 H 0.1201610000 0 C3_0 C -0.8997402835 0.2023616842 0.0330312491 C3 -0.3694294000 2 C7_0 C -0.8532173728 -0.0636738678 -0.0216801569 C3 -0.1393062000 2 N2_0 N -0.6925712012 0.5387912304 -0.1933070928 N -0.4826460000 1 N1_0 N -0.8995166690 0.3768430563 0.0338764859 N 0.6580224000 2 C4_0 C -0.9564294856 0.1267063389 0.0911777073 C3 -0.0094750000 2 C6_0 C -0.9095517469 -0.1353859198 0.0341604169 C3 -0.1201610000 2 H7_0 H -0.8141120623 -0.1423268769 -0.0641562805 H 0.1201610000 0 O0_0 O -0.9483605255 0.4514825254 0.0852097969 O1 -0.3770620000 2 O1_0 O -0.8499109075 0.4525183202 -0.0180765753 O1 -0.3770620000 2 C5_0 C -0.9618179596 -0.0403820469 0.0920210134 C3 -0.1201610000 2 H4_0 H -0.9955196992 0.2050725387 0.1347019578 H 0.1201610000 0 H6_0 H -0.9128019546 -0.2676909174 0.0331886786 H 0.1201610000 0 H5_0 H -1.0060411405 -0.0971250820 0.1369006525 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1423 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9016468722 _cell_length_b 13.1593243732 _cell_length_c 8.0975607542 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.7440128831 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8209376417 0.3501864301 -0.5458201017 S2 -0.0456008000 3 C8_0 C -0.7798008642 0.3761882745 -0.7637136465 C3 0.4517458000 2 C11_0 C -0.9691534644 0.3643812174 -0.5280597681 C3 0.0995224000 2 N0_0 N -0.6684851954 0.3747444607 -0.8728484885 N -0.5066723000 2 C9_0 C -0.8792776966 0.3959711801 -0.8194115792 C3 -0.4854364000 2 C1_0 C -1.0587889578 0.3493559982 -0.3596621750 C4 -0.1639421000 3 C10_0 C -0.9856541431 0.3895575008 -0.6834494523 C3 -0.1193350000 2 C2_0 C -0.5610834264 0.3745644258 -0.8414266613 C3 0.4659746000 2 H0_0 H -0.6602413709 0.3765547745 -1.0038091965 H 0.3325750000 0 C0_0 C -0.8731668175 0.4196909581 -0.9912992048 C2 0.5043514000 1 H1_0 H -1.0718633108 0.2681700155 -0.3274856874 H 0.0677642000 0 H2_0 H -1.1428667188 0.3810279356 -0.3654560158 H 0.0677642000 0 H3_0 H -1.0324874403 0.3859457614 -0.2543958803 H 0.0677642000 0 H8_0 H -1.0705762416 0.4077579865 -0.7014658730 H 0.1201610000 0 C3_0 C -0.4561226225 0.3728913040 -0.9820795254 C3 -0.3694294000 2 C7_0 C -0.5466397435 0.3788931039 -0.6741514595 C3 -0.1393062000 2 N2_0 N -0.8672812142 0.4389244974 -1.1347654096 N -0.4826460000 1 N1_0 N -0.4575166832 0.3760263597 -1.1581266352 N 0.6580224000 2 C4_0 C -0.3453384324 0.3709860030 -0.9517961394 C3 -0.0094750000 2 C6_0 C -0.4368995333 0.3783087648 -0.6473239606 C3 -0.1201610000 2 H7_0 H -0.6226841995 0.3854359704 -0.5628754549 H 0.1201610000 0 O0_0 O -0.5546189421 0.3753898780 -1.1941438313 O1 -0.3770620000 2 O1_0 O -0.3629690478 0.3802028659 -1.2738486693 O1 -0.3770620000 2 C5_0 C -0.3352630545 0.3727260811 -0.7863889606 C3 -0.1201610000 2 H4_0 H -0.2688516581 0.3690309291 -1.0630213231 H 0.1201610000 0 H6_0 H -0.4300803651 0.3826665975 -0.5160679110 H 0.1201610000 0 H5_0 H -0.2492735308 0.3723184196 -0.7642728734 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1424 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1224086598 _cell_length_b 7.5511834154 _cell_length_c 21.6109151286 _cell_angle_alpha 91.1365925751 _cell_angle_beta 78.2635439588 _cell_angle_gamma 111.4677715293 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0797130214 0.9298110876 0.1727123901 S2 -0.0456008000 3 C8_0 C -0.1358486510 0.9331138531 0.1945816667 C3 0.4517458000 2 C11_0 C 0.1110155583 1.0229462831 0.0963771849 C3 0.0995224000 2 N0_0 N -0.2553034749 0.8684090393 0.2513954685 N -0.5066723000 2 C9_0 C -0.1797815381 1.0079190650 0.1439455515 C3 -0.4854364000 2 C1_0 C 0.2822028121 1.0547802487 0.0491032315 C4 -0.1639421000 3 C10_0 C -0.0374364214 1.0584951847 0.0887365569 C3 -0.1193350000 2 C2_0 C -0.2382114535 0.8003828586 0.3070261199 C3 0.4659746000 2 H0_0 H -0.3836151988 0.8708874450 0.2547914918 H 0.3325750000 0 C0_0 C -0.3487667412 1.0247196719 0.1485092026 C2 0.5043514000 1 H1_0 H 0.3114861307 0.9238169232 0.0427132924 H 0.0677642000 0 H2_0 H 0.3992992598 1.1618361161 0.0636235592 H 0.0677642000 0 H3_0 H 0.2703414708 1.1033367364 0.0033233558 H 0.0677642000 0 H8_0 H -0.0451389714 1.1216314104 0.0451092060 H 0.1201610000 0 C3_0 C -0.3880589476 0.7442718797 0.3603693546 C3 -0.3694294000 2 C7_0 C -0.0764641274 0.7844902979 0.3161153649 C3 -0.1393062000 2 N2_0 N -0.4911722157 1.0354987183 0.1537662372 N -0.4826460000 1 N1_0 N -0.5602517056 0.7524750011 0.3582771904 N 0.6580224000 2 C4_0 C -0.3720773082 0.6770737215 0.4182475380 C3 -0.0094750000 2 C6_0 C -0.0634411299 0.7181948980 0.3734244263 C3 -0.1201610000 2 H7_0 H 0.0427542591 0.8265246442 0.2778584709 H 0.1201610000 0 O0_0 O -0.5891516071 0.7964850661 0.3063471256 O1 -0.3770620000 2 O1_0 O -0.6798348819 0.7144128625 0.4078972347 O1 -0.3770620000 2 C5_0 C -0.2120730138 0.6627685043 0.4250008553 C3 -0.1201610000 2 H4_0 H -0.4903946207 0.6368572558 0.4568811439 H 0.1201610000 0 H6_0 H 0.0649130767 0.7104078399 0.3780889081 H 0.1201610000 0 H5_0 H -0.2015548986 0.6092353269 0.4699040175 H 0.1201610000 0 H6_1 H 0.0644234940 0.5158169379 0.1275409415 H 0.1201610000 0 C6_1 C 0.1957373678 0.5128885778 0.1304844250 C3 -0.1201610000 2 C5_1 C 0.3388969859 0.5677662190 0.0771442950 C3 -0.1201610000 2 C7_1 C 0.2182138407 0.4532050019 0.1872177074 C3 -0.1393062000 2 C4_1 C 0.5034550479 0.5613905972 0.0818787028 C3 -0.0094750000 2 H5_1 H 0.3196305885 0.6135057017 0.0325318040 H 0.1201610000 0 C2_1 C 0.3840739093 0.4425801605 0.1938417683 C3 0.4659746000 2 H7_1 H 0.1028346486 0.4113926841 0.2269030419 H 0.1201610000 0 C3_1 C 0.5289199294 0.5000980823 0.1389484826 C3 -0.3694294000 2 H4_1 H 0.6180090486 0.6023725830 0.0419353885 H 0.1201610000 0 N0_1 N 0.4094661459 0.3777322086 0.2484472453 N -0.5066723000 2 N1_1 N 0.7043567165 0.4963743912 0.1383591053 N 0.6580224000 2 C8_1 C 0.2953477527 0.3125207577 0.3061576370 C3 0.4517458000 2 H0_1 H 0.5397702923 0.3795533343 0.2433017404 H 0.3325750000 0 O0_1 O 0.8186985173 0.5322091373 0.0873972882 O1 -0.3770620000 2 O1_1 O 0.7409421822 0.4574836042 0.1895014656 O1 -0.3770620000 2 S0_1 S 0.0779935238 0.3096754366 0.3298827457 S2 -0.0456008000 3 C9_1 C 0.3463385073 0.2434302819 0.3561093140 C3 -0.4854364000 2 C11_1 C 0.0556342114 0.2234868926 0.4063502925 C3 0.0995224000 2 C0_1 C 0.5160925837 0.2276927794 0.3505649049 C2 0.5043514000 1 C10_1 C 0.2085188234 0.1947862171 0.4125766381 C3 -0.1193350000 2 C1_1 C -0.1129685139 0.1918741323 0.4549743420 C4 -0.1639421000 3 N2_1 N 0.6575953436 0.2148768667 0.3455359712 N -0.4826460000 1 H8_1 H 0.2246824438 0.1407907313 0.4562988781 H 0.1201610000 0 H1_1 H -0.2295097008 0.0746354536 0.4438805054 H 0.0677642000 0 H2_1 H -0.1494229618 0.3186149336 0.4587834933 H 0.0677642000 0 H3_1 H -0.0934430576 0.1583372844 0.5014275193 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1425 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.3515100471 _cell_length_b 7.1480281018 _cell_length_c 20.4162621858 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.3518538863 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5840146542 0.9501878366 0.8486354697 S2 -0.0456008000 3 C8_0 C -0.5504526781 0.8508679906 0.9234172178 C3 0.4517458000 2 C11_0 C -0.4923757840 0.9055806018 0.8152878266 C3 0.0995224000 2 N0_0 N -0.5942429745 0.8342269008 0.9772027447 N -0.5066723000 2 C9_0 C -0.4692582348 0.7874930832 0.9222153492 C3 -0.4854364000 2 C1_0 C -0.4822771402 0.9567491882 0.7457260973 C4 -0.1639421000 3 C10_0 C -0.4376691196 0.8197321126 0.8603383719 C3 -0.1193350000 2 C2_0 C -0.6755811223 0.8631940892 0.9847444119 C3 0.4659746000 2 H0_0 H -0.5639104515 0.7767184259 1.0193273939 H 0.3325750000 0 C0_0 C -0.4241868571 0.7002145480 0.9759511026 C2 0.5043514000 1 H1_0 H -0.4504700082 0.8446277691 0.7216792802 H 0.0677642000 0 H2_0 H -0.4458210005 1.0851369651 0.7432705308 H 0.0677642000 0 H3_0 H -0.5413904105 0.9783085526 0.7169119004 H 0.0677642000 0 H8_0 H -0.3767246437 0.7771476458 0.8489920175 H 0.1201610000 0 C3_0 C -0.7063881714 0.8309144522 1.0473346898 C3 -0.3694294000 2 C7_0 C -0.7333340572 0.9253253634 0.9333765948 C3 -0.1393062000 2 N2_0 N -0.3852657102 0.6295253420 1.0203208644 N -0.4826460000 1 N1_0 N -0.6542768202 0.7756426116 1.1045192269 N 0.6580224000 2 C4_0 C -0.7904872476 0.8511394871 1.0550565085 C3 -0.0094750000 2 C6_0 C -0.8157414041 0.9451429939 0.9423336972 C3 -0.1201610000 2 H7_0 H -0.7142063800 0.9563043048 0.8849706378 H 0.1201610000 0 O0_0 O -0.5809752841 0.7266859644 1.0983963943 O1 -0.3770620000 2 O1_0 O -0.6822319035 0.7769589777 1.1594045928 O1 -0.3770620000 2 C5_0 C -0.8454544054 0.9055627108 1.0031677496 C3 -0.1201610000 2 H4_0 H -0.8109824838 0.8195532151 1.1029345473 H 0.1201610000 0 H6_0 H -0.8579376756 0.9926192612 0.9012509759 H 0.1201610000 0 H5_0 H -0.9104420736 0.9195938755 1.0099352833 H 0.1201610000 0 O1_1 O -0.7073943293 1.1058427987 0.7284201752 O1 -0.3770620000 2 N1_1 N -0.7830049606 1.0814515089 0.7238871809 N 0.6580224000 2 O0_1 O -0.8208603466 1.0473439583 0.7740343533 O1 -0.3770620000 2 C3_1 C -0.8286492998 1.0953456132 0.6603386612 C3 -0.3694294000 2 C2_1 C -0.9165463546 1.0993880440 0.6519339311 C3 0.4659746000 2 C4_1 C -0.7825659318 1.1102703758 0.6057776941 C3 -0.0094750000 2 N0_1 N -0.9611872180 1.0774449662 0.7050644451 N -0.5066723000 2 C7_1 C -0.9529955083 1.1317391102 0.5873838743 C3 -0.1393062000 2 C5_1 C -0.8204115687 1.1338869599 0.5430726579 C3 -0.1201610000 2 H4_1 H -0.7161945429 1.1003564605 0.6146299593 H 0.1201610000 0 C8_1 C -1.0443872877 1.0644066208 0.7089545679 C3 0.4517458000 2 H0_1 H -0.9231628268 1.0623458089 0.7482649474 H 0.3325750000 0 C6_1 C -0.9063653970 1.1490029127 0.5345032719 C3 -0.1201610000 2 H7_1 H -1.0191983774 1.1489522381 0.5790058157 H 0.1201610000 0 H5_1 H -0.7833785804 1.1438703805 0.5015475781 H 0.1201610000 0 S0_1 S -1.1181560325 1.0213187401 0.6445240664 S2 -0.0456008000 3 C9_1 C -1.0813039577 1.0699758048 0.7683534338 C3 -0.4854364000 2 H6_1 H -0.9373678457 1.1776772489 0.4858863735 H 0.1201610000 0 C11_1 C -1.1974104394 1.0117993920 0.6952889471 C3 0.0995224000 2 C0_1 C -1.0371576032 1.0992163452 0.8300959434 C2 0.5043514000 1 C10_1 C -1.1681653767 1.0399374395 0.7594418840 C3 -0.1193350000 2 C1_1 C -1.2830558314 0.9755026332 0.6669898535 C4 -0.1639421000 3 N2_1 N -1.0012610388 1.1231706867 0.8818571422 N -0.4826460000 1 H8_1 H -1.2078722681 1.0425153000 0.7993484773 H 0.1201610000 0 H1_1 H -1.2874656878 0.8505006973 0.6357267640 H 0.0677642000 0 H2_1 H -1.3219296694 0.9536608020 0.7070863437 H 0.0677642000 0 H3_1 H -1.3084340078 1.0919276193 0.6364085651 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1426 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4232567004 _cell_length_b 11.8100534758 _cell_length_c 12.9198848334 _cell_angle_alpha 84.8638221756 _cell_angle_beta 84.5808377275 _cell_angle_gamma 105.3327961677 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4654495116 0.7198869958 0.4941977033 S2 -0.0456008000 3 C8_0 C 0.3832260914 0.7556201575 0.3820920927 C3 0.4517458000 2 C11_0 C 0.6021230168 0.8599452849 0.4872757357 C3 0.0995224000 2 N0_0 N 0.2608498520 0.6830772360 0.3367885157 N -0.5066723000 2 C9_0 C 0.4604521010 0.8739115143 0.3414607450 C3 -0.4854364000 2 C1_0 C 0.7163283180 0.8884052648 0.5683063523 C4 -0.1639421000 3 C10_0 C 0.5846053187 0.9311747371 0.4021705571 C3 -0.1193350000 2 C2_0 C 0.1776309947 0.5658319597 0.3607036848 C3 0.4659746000 2 H0_0 H 0.2165080161 0.7217310728 0.2745598878 H 0.3325750000 0 C0_0 C 0.4200162375 0.9298443998 0.2506262269 C2 0.5043514000 1 H1_0 H 0.7796148471 0.9832446122 0.5574322886 H 0.0677642000 0 H2_0 H 0.8119108193 0.8406227524 0.5629489882 H 0.0677642000 0 H3_0 H 0.6496820067 0.8661516627 0.6480505807 H 0.0677642000 0 H8_0 H 0.6570406300 1.0229982974 0.3828037637 H 0.1201610000 0 C3_0 C 0.0520022502 0.5105750550 0.2992122226 C3 -0.3694294000 2 C7_0 C 0.2088194133 0.4931354511 0.4449482438 C3 -0.1393062000 2 N2_0 N 0.3881915490 0.9776787289 0.1751531297 N -0.4826460000 1 N1_0 N 0.0089735716 0.5730847319 0.2107059540 N 0.6580224000 2 C4_0 C -0.0369468511 0.3908234140 0.3244449327 C3 -0.0094750000 2 C6_0 C 0.1195369766 0.3759030254 0.4685747182 C3 -0.1201610000 2 H7_0 H 0.3033792273 0.5286302287 0.4941096799 H 0.1201610000 0 O0_0 O 0.0781159954 0.6827889696 0.1877769709 O1 -0.3770620000 2 O1_0 O -0.0959104580 0.5185305741 0.1576193904 O1 -0.3770620000 2 C5_0 C -0.0048458011 0.3235657612 0.4086874050 C3 -0.1201610000 2 H4_0 H -0.1330558104 0.3545907041 0.2764694906 H 0.1201610000 0 H6_0 H 0.1446076598 0.3240320725 0.5359206521 H 0.1201610000 0 H5_0 H -0.0761845615 0.2317009456 0.4302890729 H 0.1201610000 0 O0_1 O 0.6959189173 0.6326076454 0.2955484562 O1 -0.3770620000 2 N1_1 N 0.5874303294 0.5754782447 0.2436160748 N 0.6580224000 2 O1_1 O 0.5144008556 0.4692500577 0.2710276457 O1 -0.3770620000 2 C3_1 C 0.5475597605 0.6353440733 0.1518052687 C3 -0.3694294000 2 C2_1 C 0.6289452024 0.7568939941 0.1134603352 C3 0.4659746000 2 C4_1 C 0.4215579989 0.5684854772 0.1003946637 C3 -0.0094750000 2 N0_1 N 0.7493475234 0.8215590923 0.1654718195 N -0.5066723000 2 C7_1 C 0.5787654191 0.8035952879 0.0214521131 C3 -0.1393062000 2 C5_1 C 0.3737066912 0.6173966689 0.0114863627 C3 -0.1201610000 2 H4_1 H 0.3646541365 0.4770154018 0.1331793680 H 0.1201610000 0 C8_1 C 0.8388003090 0.9381772224 0.1514876255 C3 0.4517458000 2 H0_1 H 0.7701099046 0.7700702684 0.2294296625 H 0.3325750000 0 C6_1 C 0.4548300878 0.7355471933 -0.0279037546 C3 -0.1201610000 2 H7_1 H 0.6368697003 0.8943468319 -0.0131133425 H 0.1201610000 0 H5_1 H 0.2763242453 0.5645568060 -0.0278680725 H 0.1201610000 0 S0_1 S 0.8232484516 1.0493435489 0.0597080109 S2 -0.0456008000 3 C9_1 C 0.9589846614 0.9841168356 0.2163752833 C3 -0.4854364000 2 H6_1 H 0.4213570285 0.7761921997 -0.0987450309 H 0.1201610000 0 C11_1 C 0.9757402358 1.1561910734 0.1066794827 C3 0.0995224000 2 C0_1 C 0.9947575550 0.9148746036 0.3005086831 C2 0.5043514000 1 C10_1 C 1.0357144541 1.1076251751 0.1893385006 C3 -0.1193350000 2 C1_1 C 1.0253376784 1.2815504990 0.0578090448 C4 -0.1639421000 3 N2_1 N 1.0233258016 0.8581161487 0.3717737024 N -0.4826460000 1 H8_1 H 1.1332904287 1.1579798866 0.2299127564 H 0.1201610000 0 H1_1 H 1.0350735595 1.2893508113 -0.0278306156 H 0.0677642000 0 H2_1 H 0.9368176878 1.3301679215 0.0836497859 H 0.0677642000 0 H3_1 H 1.1462487896 1.3267705572 0.0804219926 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1427 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 13.3943277732 _cell_length_b 8.8093619474 _cell_length_c 11.0681106575 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.6988007300 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1513093835 1.0457917291 -0.8916799456 S2 -0.0456008000 3 C8_0 C -0.1903009592 1.2337781424 -0.8575830804 C3 0.4517458000 2 C11_0 C -0.2126890183 0.9937734694 -0.7257457297 C3 0.0995224000 2 N0_0 N -0.1614614836 1.3521287407 -0.9461003245 N -0.5066723000 2 C9_0 C -0.2516079147 1.2531447695 -0.7209660175 C3 -0.4854364000 2 C1_0 C -0.2081514637 0.8340673700 -0.6847254603 C4 -0.1639421000 3 C10_0 C -0.2620635219 1.1159915527 -0.6479680927 C3 -0.1193350000 2 C2_0 C -0.1019975716 1.3566253014 -1.0804580972 C3 0.4659746000 2 H0_0 H -0.1797901402 1.4605558531 -0.9068546156 H 0.3325750000 0 C0_0 C -0.2968651059 1.3923686621 -0.6606452154 C2 0.5043514000 1 H1_0 H -0.2324257168 0.8308435426 -0.5773322270 H 0.0677642000 0 H2_0 H -0.1253325799 0.7867854980 -0.7343044074 H 0.0677642000 0 H3_0 H -0.2637489396 0.7595822135 -0.7075644638 H 0.0677642000 0 H8_0 H -0.3031594810 1.1099434440 -0.5404789280 H 0.1201610000 0 C3_0 C -0.0668765168 1.4995976326 -1.1470729411 C3 -0.3694294000 2 C7_0 C -0.0721967658 1.2247478507 -1.1603601455 C3 -0.1393062000 2 N2_0 N -0.3358863139 1.5059600189 -0.6067616729 N -0.4826460000 1 N1_0 N -0.0937148597 1.6426158859 -1.0792956976 N 0.6580224000 2 C4_0 C -0.0035274943 1.5049055120 -1.2846917240 C3 -0.0094750000 2 C6_0 C -0.0091451751 1.2325525571 -1.2954346642 C3 -0.1201610000 2 H7_0 H -0.1011195430 1.1141810596 -1.1161636730 H 0.1201610000 0 O0_0 O -0.0602612823 1.7626853230 -1.1427842893 O1 -0.3770620000 2 O1_0 O -0.1519186539 1.6446402594 -0.9550420732 O1 -0.3770620000 2 C5_0 C 0.0266810189 1.3732288668 -1.3583711067 C3 -0.1201610000 2 H4_0 H 0.0196176012 1.6162444459 -1.3301316970 H 0.1201610000 0 H6_0 H 0.0114046556 1.1285714389 -1.3539022273 H 0.1201610000 0 H5_0 H 0.0760962694 1.3778893743 -1.4646265472 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1428 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.2598449411 _cell_length_b 8.1511367491 _cell_length_c 10.8164550092 _cell_angle_alpha 98.9312992382 _cell_angle_beta 102.9021916373 _cell_angle_gamma 73.6672749321 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4311395316 0.0894567043 0.7327177221 S2 -0.0456008000 3 C8_0 C 0.2629114992 0.2850599865 0.7062514356 C3 0.4517458000 2 C11_0 C 0.5825341035 0.1233682302 0.6403917195 C3 0.0995224000 2 N0_0 N 0.0878140146 0.3464530138 0.7474070188 N -0.5066723000 2 C9_0 C 0.3225112545 0.3701999360 0.6254003485 C3 -0.4854364000 2 C1_0 C 0.7738960221 -0.0018791846 0.6297269937 C4 -0.1639421000 3 C10_0 C 0.5028160265 0.2761827121 0.5882563219 C3 -0.1193350000 2 C2_0 C 0.0297243541 0.3137047950 0.8509301297 C3 0.4659746000 2 H0_0 H -0.0178415830 0.4395265530 0.6975397526 H 0.3325750000 0 C0_0 C 0.2171834665 0.5347932542 0.5895750655 C2 0.5043514000 1 H1_0 H 0.8864188112 0.0126295236 0.7148274475 H 0.0677642000 0 H2_0 H 0.8258231950 0.0214213964 0.5479262872 H 0.0677642000 0 H3_0 H 0.7651555766 -0.1357608593 0.6172749277 H 0.0677642000 0 H8_0 H 0.5724018287 0.3215519724 0.5259372574 H 0.1201610000 0 C3_0 C -0.1605600976 0.3994460484 0.8781214034 C3 -0.3694294000 2 C7_0 C 0.1533474072 0.1982230576 0.9380201451 C3 -0.1393062000 2 N2_0 N 0.1311436655 0.6721997007 0.5604735989 N -0.4826460000 1 N1_0 N -0.2947663293 0.5316043590 0.8051184206 N 0.6580224000 2 C4_0 C -0.2201000851 0.3630144842 0.9836373450 C3 -0.0094750000 2 C6_0 C 0.0923948425 0.1672138228 1.0424561035 C3 -0.1201610000 2 H7_0 H 0.3021489676 0.1360003638 0.9249557821 H 0.1201610000 0 O0_0 O -0.2474101019 0.5710594285 0.7100278977 O1 -0.3770620000 2 O1_0 O -0.4536243915 0.6067787974 0.8378185864 O1 -0.3770620000 2 C5_0 C -0.0964969147 0.2478390236 1.0657152780 C3 -0.1201610000 2 H4_0 H -0.3653236943 0.4298508884 1.0008660083 H 0.1201610000 0 H6_0 H 0.1946477637 0.0789612988 1.1074167340 H 0.1201610000 0 H5_0 H -0.1448504724 0.2233154969 1.1478178619 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1429 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.2958412398 _cell_length_b 13.0465582552 _cell_length_c 17.2768376292 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.5472493777 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0953945757 0.6354394739 -0.0716091511 S2 -0.0456008000 3 C8_0 C 0.0176554442 0.7240347653 -0.1382194969 C3 0.4517458000 2 C11_0 C -0.3126478558 0.5849487186 -0.1353164359 C3 0.0995224000 2 N0_0 N 0.2048542175 0.7949019389 -0.1283174124 N -0.5066723000 2 C9_0 C -0.1112368274 0.7139063285 -0.2079324170 C3 -0.4854364000 2 C1_0 C -0.4780176416 0.4975688526 -0.1112937674 C4 -0.1639421000 3 C10_0 C -0.2982045347 0.6349158671 -0.2048436210 C3 -0.1193350000 2 C2_0 C 0.3555896524 0.8165491862 -0.0672019089 C3 0.4659746000 2 H0_0 H 0.2549909521 0.8393407055 -0.1761761306 H 0.3325750000 0 C0_0 C -0.0535390076 0.7741899141 -0.2737641813 C2 0.5043514000 1 H1_0 H -0.6047921273 0.4782655256 -0.1582698287 H 0.0677642000 0 H2_0 H -0.5941019238 0.5158024199 -0.0595296639 H 0.0677642000 0 H3_0 H -0.3647376255 0.4291538372 -0.0990390044 H 0.0677642000 0 H8_0 H -0.4162186821 0.6145690057 -0.2530876329 H 0.1201610000 0 C3_0 C 0.5637003061 0.8860747773 -0.0772097116 C3 -0.3694294000 2 C7_0 C 0.3183644294 0.7742633382 0.0076157586 C3 -0.1393062000 2 N2_0 N -0.0026730191 0.8236867419 -0.3285935201 N -0.4826460000 1 N1_0 N 0.6208947597 0.9374229544 -0.1490074707 N 0.6580224000 2 C4_0 C 0.7239262216 0.9073706512 -0.0158586240 C3 -0.0094750000 2 C6_0 C 0.4780433845 0.7973800257 0.0674332991 C3 -0.1201610000 2 H7_0 H 0.1578976520 0.7243780973 0.0201056047 H 0.1201610000 0 O0_0 O 0.8116189558 0.9930713153 -0.1549290319 O1 -0.3770620000 2 O1_0 O 0.4736121911 0.9257926507 -0.2050984926 O1 -0.3770620000 2 C5_0 C 0.6847808005 0.8635957993 0.0561241480 C3 -0.1201610000 2 H4_0 H 0.8787427820 0.9598964579 -0.0280494561 H 0.1201610000 0 H6_0 H 0.4388970423 0.7628719589 0.1239025883 H 0.1201610000 0 H5_0 H 0.8120546450 0.8809736492 0.1028669952 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1430 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3068354024 _cell_length_b 18.0414000086 _cell_length_c 8.4358410860 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.0912951657 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2808485259 0.1106538937 0.4736501860 S2 -0.0456008000 3 C8_0 C -0.1188148266 0.0790832902 0.3870818733 C3 0.4517458000 2 C11_0 C -0.1641490879 0.1780447478 0.5849851747 C3 0.0995224000 2 N0_0 N -0.1190697024 0.0221329155 0.2797362720 N -0.5066723000 2 C9_0 C 0.0220087857 0.1203172013 0.4446852377 C3 -0.4854364000 2 C1_0 C -0.2391449801 0.2271845615 0.6956951432 C4 -0.1639421000 3 C10_0 C -0.0064408533 0.1763428207 0.5565290770 C3 -0.1193350000 2 C2_0 C -0.2399388586 -0.0239686197 0.2077311988 C3 0.4659746000 2 H0_0 H -0.0081997042 0.0092694552 0.2445726253 H 0.3325750000 0 C0_0 C 0.1740713428 0.1054500701 0.3973187525 C2 0.5043514000 1 H1_0 H -0.2128886145 0.2069718805 0.8201190409 H 0.0677642000 0 H2_0 H -0.3721922005 0.2303395143 0.6624008124 H 0.0677642000 0 H3_0 H -0.1886650818 0.2833767540 0.6935413615 H 0.0677642000 0 H8_0 H 0.0871633673 0.2145665872 0.6117848199 H 0.1201610000 0 C3_0 C -0.2023889022 -0.0817743323 0.1021263631 C3 -0.3694294000 2 C7_0 C -0.4039934523 -0.0180121003 0.2314474235 C3 -0.1393062000 2 N2_0 N 0.2996268098 0.0910086443 0.3582496727 N -0.4826460000 1 N1_0 N -0.0416383787 -0.0936562550 0.0668266561 N 0.6580224000 2 C4_0 C -0.3248780188 -0.1298399065 0.0276450470 C3 -0.0094750000 2 C6_0 C -0.5222624245 -0.0658726023 0.1569795821 C3 -0.1201610000 2 H7_0 H -0.4423033167 0.0254172528 0.3067322293 H 0.1201610000 0 O0_0 O -0.0159972144 -0.1449653992 -0.0252697335 O1 -0.3770620000 2 O1_0 O 0.0738856649 -0.0517146806 0.1304113765 O1 -0.3770620000 2 C5_0 C -0.4835659289 -0.1224160695 0.0547742434 C3 -0.1201610000 2 H4_0 H -0.2903569222 -0.1716051849 -0.0535241443 H 0.1201610000 0 H6_0 H -0.6479455711 -0.0583341322 0.1759274915 H 0.1201610000 0 H5_0 H -0.5784968644 -0.1589951754 -0.0048065320 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1431 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2351101762 _cell_length_b 18.4770676540 _cell_length_c 7.9036526749 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.6905538277 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3340161686 0.3917792618 -0.0490598595 S2 -0.0456008000 3 C8_0 C -0.1318149188 0.4097128503 -0.1025109661 C3 0.4517458000 2 C11_0 C -0.2893182500 0.3161408852 0.0699783844 C3 0.0995224000 2 N0_0 N -0.0701796097 0.4671944030 -0.1955852107 N -0.5066723000 2 C9_0 C -0.0329115893 0.3571520544 -0.0311083589 C3 -0.4854364000 2 C1_0 C -0.4211313161 0.2741620960 0.1627754628 C4 -0.1639421000 3 C10_0 C -0.1250134104 0.3049471037 0.0671040395 C3 -0.1193350000 2 C2_0 C -0.1446273683 0.5199714223 -0.2851473760 C3 0.4659746000 2 H0_0 H 0.0552835756 0.4729043734 -0.2056713622 H 0.3325750000 0 C0_0 C 0.1379493157 0.3558960962 -0.0548525220 C2 0.5043514000 1 H1_0 H -0.3944365822 0.2159892805 0.1550653401 H 0.0677642000 0 H2_0 H -0.5398320904 0.2845254456 0.1115449807 H 0.0677642000 0 H3_0 H -0.4298513823 0.2891081253 0.2976109527 H 0.0677642000 0 H8_0 H -0.0701168469 0.2611990949 0.1359836925 H 0.1201610000 0 C3_0 C -0.0489624885 0.5742742462 -0.3744944402 C3 -0.3694294000 2 C7_0 C -0.3148299047 0.5237077552 -0.2986864862 C3 -0.1393062000 2 N2_0 N 0.2799905442 0.3540959158 -0.0749669763 N -0.4826460000 1 N1_0 N 0.1252911202 0.5758113972 -0.3781334427 N 0.6580224000 2 C4_0 C -0.1238300083 0.6283935233 -0.4677101739 C3 -0.0094750000 2 C6_0 C -0.3856823231 0.5770104329 -0.3926282387 C3 -0.1201610000 2 H7_0 H -0.3937195293 0.4833256085 -0.2369481619 H 0.1201610000 0 O0_0 O 0.1997382352 0.5289796713 -0.2944909335 O1 -0.3770620000 2 O1_0 O 0.2010631184 0.6226219810 -0.4649410689 O1 -0.3770620000 2 C5_0 C -0.2903692878 0.6302424370 -0.4775876807 C3 -0.1201610000 2 H4_0 H -0.0449502437 0.6679037375 -0.5325785431 H 0.1201610000 0 H6_0 H -0.5174861274 0.5768912931 -0.4001686421 H 0.1201610000 0 H5_0 H -0.3461604686 0.6716903262 -0.5527738729 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1432 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.9740994046 _cell_length_b 22.6559155659 _cell_length_c 8.8325074884 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.0095415755 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8693967143 0.8063494262 0.4448988830 S2 -0.0456008000 3 C8_0 C -0.6881624256 0.7667546409 0.6207826592 C3 0.4517458000 2 C11_0 C -0.7656524156 0.8738011483 0.5419518955 C3 0.0995224000 2 N0_0 N -0.6680226028 0.7066162887 0.6360681089 N -0.5066723000 2 C9_0 C -0.5525658625 0.8054979832 0.7518095805 C3 -0.4854364000 2 C1_0 C -0.8653003943 0.9294880243 0.4479512957 C4 -0.1639421000 3 C10_0 C -0.5985741446 0.8661599557 0.7041046011 C3 -0.1193350000 2 C2_0 C -0.7814369380 0.6619823559 0.5258247818 C3 0.4659746000 2 H0_0 H -0.5385315403 0.6904688132 0.7464499066 H 0.3325750000 0 C0_0 C -0.3924853554 0.7850600696 0.9121915813 C2 0.5043514000 1 H1_0 H -0.7715880503 0.9673959747 0.5239158372 H 0.0677642000 0 H2_0 H -1.0343595254 0.9342242500 0.4238618957 H 0.0677642000 0 H3_0 H -0.8677758211 0.9307411906 0.3225023657 H 0.0677642000 0 H8_0 H -0.5114153182 0.9026909647 0.7883995204 H 0.1201610000 0 C3_0 C -0.7161279106 0.6015094754 0.5699226656 C3 -0.3694294000 2 C7_0 C -0.9639495315 0.6720497052 0.3646012236 C3 -0.1393062000 2 N2_0 N -0.2629615584 0.7666674450 1.0452021636 N -0.4826460000 1 N1_0 N -0.5284871770 0.5848355503 0.7251202788 N 0.6580224000 2 C4_0 C -0.8348928839 0.5552620906 0.4585095175 C3 -0.0094750000 2 C6_0 C -1.0770768224 0.6260610778 0.2570069665 C3 -0.1201610000 2 H7_0 H -1.0204042282 0.7165534130 0.3202951435 H 0.1201610000 0 O0_0 O -0.4181111389 0.6245025400 0.8325245216 O1 -0.3770620000 2 O1_0 O -0.4753918994 0.5316196252 0.7525858473 O1 -0.3770620000 2 C5_0 C -1.0152453379 0.5670670218 0.3042640007 C3 -0.1201610000 2 H4_0 H -0.7785328944 0.5103982058 0.4985624408 H 0.1201610000 0 H6_0 H -1.2154393204 0.6360974176 0.1333734209 H 0.1201610000 0 H5_0 H -1.1075520676 0.5313198571 0.2189585294 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1433 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3316071693 _cell_length_b 19.6083587575 _cell_length_c 7.5962816491 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.5047263006 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7081391254 0.0219077720 -0.7152583423 S2 -0.0456008000 3 C8_0 C -0.8820970798 -0.0164343427 -0.7739342106 C3 0.4517458000 2 C11_0 C -0.8107015907 0.0912846587 -0.6191682931 C3 0.0995224000 2 N0_0 N -0.8953895841 -0.0781882270 -0.8562335480 N -0.5066723000 2 C9_0 C -1.0162342378 0.0242967621 -0.7211076625 C3 -0.4854364000 2 C1_0 C -0.7178482371 0.1457006607 -0.5354550716 C4 -0.1639421000 3 C10_0 C -0.9729892395 0.0850879723 -0.6322742761 C3 -0.1193350000 2 C2_0 C -0.7818520962 -0.1232397173 -0.9263472339 C3 0.4659746000 2 H0_0 H -1.0108359357 -0.0946615142 -0.8763441295 H 0.3325750000 0 C0_0 C -1.1735767072 0.0042153277 -0.7532470374 C2 0.5043514000 1 H1_0 H -0.6290822364 0.1695239727 -0.6310554028 H 0.0677642000 0 H2_0 H -0.6524260309 0.1246452920 -0.4273769418 H 0.0677642000 0 H3_0 H -0.7996191539 0.1854541196 -0.4803244838 H 0.0677642000 0 H8_0 H -1.0602320140 0.1227723923 -0.5803237654 H 0.1201610000 0 C3_0 C -0.8302872966 -0.1817959754 -1.0226712452 C3 -0.3694294000 2 C7_0 C -0.6146765040 -0.1149692192 -0.9122025445 C3 -0.1393062000 2 N2_0 N -1.3014781795 -0.0148697986 -0.7849678562 N -0.4826460000 1 N1_0 N -0.9950692215 -0.1953319021 -1.0523080843 N 0.6580224000 2 C4_0 C -0.7157073068 -0.2284127909 -1.0965369010 C3 -0.0094750000 2 C6_0 C -0.5040296649 -0.1616612261 -0.9852774170 C3 -0.1201610000 2 H7_0 H -0.5681896034 -0.0709875024 -0.8453353110 H 0.1201610000 0 O0_0 O -1.1049295730 -0.1592614032 -0.9743403636 O1 -0.3770620000 2 O1_0 O -1.0272330790 -0.2420101627 -1.1555911557 O1 -0.3770620000 2 C5_0 C -0.5537611241 -0.2190216354 -1.0776838689 C3 -0.1201610000 2 H4_0 H -0.7591393447 -0.2717539523 -1.1684148483 H 0.1201610000 0 H6_0 H -0.3762684086 -0.1533079611 -0.9714419494 H 0.1201610000 0 H5_0 H -0.4658465214 -0.2555210462 -1.1344089949 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1434 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 18.8944980495 _cell_length_b 10.6919122237 _cell_length_c 13.9235107030 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.1563649363 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2787018503 0.5098005681 -0.4589722637 S2 -0.0456008000 3 C8_0 C 0.1997289134 0.5757360117 -0.3352098375 C3 0.4517458000 2 C11_0 C 0.3380780689 0.6451250948 -0.5003682581 C3 0.0995224000 2 N0_0 N 0.1259688301 0.5202377728 -0.2560789339 N -0.5066723000 2 C9_0 C 0.2195411394 0.7008393332 -0.3287363943 C3 -0.4854364000 2 C1_0 C 0.4218889655 0.6463158993 -0.6063309939 C4 -0.1639421000 3 C10_0 C 0.2981754476 0.7386795545 -0.4231908220 C3 -0.1193350000 2 C2_0 C 0.1039799382 0.3967317845 -0.2323262752 C3 0.4659746000 2 H0_0 H 0.0792910631 0.5782194094 -0.1971165558 H 0.3325750000 0 C0_0 C 0.1667245344 0.7802394950 -0.2380544550 C2 0.5043514000 1 H1_0 H 0.4273042363 0.5754222417 -0.6667986761 H 0.0677642000 0 H2_0 H 0.4715135958 0.6299110843 -0.5888728365 H 0.0677642000 0 H3_0 H 0.4338354942 0.7383663466 -0.6467305267 H 0.0677642000 0 H8_0 H 0.3242022864 0.8319770263 -0.4329004851 H 0.1201610000 0 C3_0 C 0.0221477664 0.3621131707 -0.1413686998 C3 -0.3694294000 2 C7_0 C 0.1595135288 0.2977900293 -0.2928351899 C3 -0.1393062000 2 N2_0 N 0.1227916744 0.8473359181 -0.1634286589 N -0.4826460000 1 N1_0 N -0.0410833289 0.4524612610 -0.0744784101 N 0.6580224000 2 C4_0 C 0.0009217411 0.2359640419 -0.1116603986 C3 -0.0094750000 2 C6_0 C 0.1374780274 0.1743662966 -0.2615524445 C3 -0.1201610000 2 H7_0 H 0.2223846696 0.3184729675 -0.3620669008 H 0.1201610000 0 O0_0 O -0.1128492141 0.4170638648 -0.0024952002 O1 -0.3770620000 2 O1_0 O -0.0225960124 0.5682912062 -0.0898524597 O1 -0.3770620000 2 C5_0 C 0.0582919014 0.1423723866 -0.1697221057 C3 -0.1201610000 2 H4_0 H -0.0608020886 0.2151554410 -0.0394544667 H 0.1201610000 0 H6_0 H 0.1836545785 0.1014777727 -0.3077799192 H 0.1201610000 0 H5_0 H 0.0435121815 0.0452528078 -0.1434725900 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1435 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.4339515600 _cell_length_b 8.1071261887 _cell_length_c 22.6028849031 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.1984160003 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1424286883 0.3231292387 0.0746914878 S2 -0.0456008000 3 C8_0 C -0.2322643980 0.1752278929 0.0991506527 C3 0.4517458000 2 C11_0 C -0.0956019105 0.2111209592 0.0107925408 C3 0.0995224000 2 N0_0 N -0.2964383416 0.1776568287 0.1526214779 N -0.5066723000 2 C9_0 C -0.2235560570 0.0419500677 0.0591718131 C3 -0.4854364000 2 C1_0 C -0.0136506788 0.2801909878 -0.0343554901 C4 -0.1639421000 3 C10_0 C -0.1453009477 0.0644183102 0.0092579674 C3 -0.1193350000 2 C2_0 C -0.3263211349 0.3077122994 0.1900505324 C3 0.4659746000 2 H0_0 H -0.3203226876 0.0661338687 0.1719526996 H 0.3325750000 0 C0_0 C -0.2871091418 -0.0969434079 0.0673510803 C2 0.5043514000 1 H1_0 H -0.0373156845 0.3927617841 -0.0554983026 H 0.0677642000 0 H2_0 H 0.0075276075 0.1890842426 -0.0698833061 H 0.0677642000 0 H3_0 H 0.0539483970 0.3096553431 -0.0144849475 H 0.0677642000 0 H8_0 H -0.1285919779 -0.0263637755 -0.0263931079 H 0.1201610000 0 C3_0 C -0.3707069576 0.2805305154 0.2509781369 C3 -0.3694294000 2 C7_0 C -0.3168084463 0.4731164784 0.1705071155 C3 -0.1393062000 2 N2_0 N -0.3409059373 -0.2115321320 0.0739546940 N -0.4826460000 1 N1_0 N -0.3915401036 0.1181305290 0.2752938339 N 0.6580224000 2 C4_0 C -0.3978873097 0.4142249501 0.2897753121 C3 -0.0094750000 2 C6_0 C -0.3465615374 0.6025741469 0.2090181893 C3 -0.1201610000 2 H7_0 H -0.2888977385 0.4998557781 0.1237402623 H 0.1201610000 0 O0_0 O -0.3746133131 -0.0058517004 0.2411186887 O1 -0.3770620000 2 O1_0 O -0.4263572885 0.1025334237 0.3292498500 O1 -0.3770620000 2 C5_0 C -0.3856564511 0.5745508881 0.2694228342 C3 -0.1201610000 2 H4_0 H -0.4308063561 0.3864108909 0.3356541249 H 0.1201610000 0 H6_0 H -0.3413116792 0.7277714498 0.1915662357 H 0.1201610000 0 H5_0 H -0.4090514326 0.6781480685 0.2989734950 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1436 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.3762360563 _cell_length_b 3.8845149413 _cell_length_c 16.2362889497 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.3569684929 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7754295072 0.8387585781 -0.7860653669 S2 -0.0456008000 3 C8_0 C -0.7962589061 1.0094983267 -0.8868269551 C3 0.4517458000 2 C11_0 C -0.8638587024 0.7972757877 -0.7811887639 C3 0.0995224000 2 N0_0 N -0.7492787582 1.0755717401 -0.9379031351 N -0.5066723000 2 C9_0 C -0.8694910177 1.0367960583 -0.9142951534 C3 -0.4854364000 2 C1_0 C -0.8846721012 0.6536382998 -0.7050738678 C4 -0.1639421000 3 C10_0 C -0.9071204607 0.9132689556 -0.8537889677 C3 -0.1193350000 2 C2_0 C -0.6793460800 1.1634075503 -0.9173363566 C3 0.4659746000 2 H0_0 H -0.7672929039 1.0470471619 -1.0021648402 H 0.3325750000 0 C0_0 C -0.9015823397 1.1828753108 -0.9926236140 C2 0.5043514000 1 H1_0 H -0.9417582973 0.6057380646 -0.7194115511 H 0.0677642000 0 H2_0 H -0.8734314565 0.8312006308 -0.6512054309 H 0.0677642000 0 H3_0 H -0.8577070320 0.4103659678 -0.6849244044 H 0.0677642000 0 H8_0 H -0.9645501541 0.9067281810 -0.8652618369 H 0.1201610000 0 C3_0 C -0.6374642332 1.1756163494 -0.9803234116 C3 -0.3694294000 2 C7_0 C -0.6449312514 1.2509354224 -0.8340024836 C3 -0.1393062000 2 N2_0 N -0.9275746386 1.3117444785 -1.0569368398 N -0.4826460000 1 N1_0 N -0.6653978884 1.0940267149 -1.0671380934 N 0.6580224000 2 C4_0 C -0.5655346626 1.2648901757 -0.9584845730 C3 -0.0094750000 2 C6_0 C -0.5745764941 1.3440398448 -0.8145609137 C3 -0.1201610000 2 H7_0 H -0.6748174603 1.2547514460 -0.7843973522 H 0.1201610000 0 O0_0 O -0.7306412347 1.0247216352 -1.0906657068 O1 -0.3770620000 2 O1_0 O -0.6251932098 1.0902917122 -1.1178785806 O1 -0.3770620000 2 C5_0 C -0.5336884168 1.3492870515 -0.8766262097 C3 -0.1201610000 2 H4_0 H -0.5363008889 1.2636501853 -1.0086385734 H 0.1201610000 0 H6_0 H -0.5511491603 1.4158540674 -0.7496979122 H 0.1201610000 0 H5_0 H -0.4779253768 1.4189823738 -0.8608955469 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1437 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 9.5122143235 _cell_length_b 13.3317033068 _cell_length_c 19.8794944740 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.4312281755 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4216413726 0.1420804585 -0.5882375424 S2 -0.0456008000 3 C8_0 C -0.5608921168 0.0548914334 -0.5747704891 C3 0.4517458000 2 C11_0 C -0.3274836957 0.0880773921 -0.6672857336 C3 0.0995224000 2 N0_0 N -0.6831080493 0.0490417160 -0.5194764520 N -0.5066723000 2 C9_0 C -0.5337827856 -0.0139093702 -0.6303236146 C3 -0.4854364000 2 C1_0 C -0.1858222406 0.1297042238 -0.7094065360 C4 -0.1639421000 3 C10_0 C -0.4007916361 0.0062768920 -0.6821956798 C3 -0.1193350000 2 C2_0 C -0.7321881050 0.1060350606 -0.4606376279 C3 0.4659746000 2 H0_0 H -0.7534121833 -0.0103456100 -0.5200127441 H 0.3325750000 0 C0_0 C -0.6284214354 -0.0944597429 -0.6322268008 C2 0.5043514000 1 H1_0 H -0.1062369231 0.1374315955 -0.6787040076 H 0.0677642000 0 H2_0 H -0.1984009136 0.2049732393 -0.7294890821 H 0.0677642000 0 H3_0 H -0.1407001031 0.0795765210 -0.7536540184 H 0.0677642000 0 H8_0 H -0.3599970006 -0.0396934143 -0.7285738840 H 0.1201610000 0 C3_0 C -0.8661996816 0.0801863947 -0.4101218654 C3 -0.3694294000 2 C7_0 C -0.6576114192 0.1916170595 -0.4460038447 C3 -0.1393062000 2 N2_0 N -0.7090002149 -0.1608682278 -0.6323957332 N -0.4826460000 1 N1_0 N -0.9513477802 -0.0057718145 -0.4174856648 N 0.6580224000 2 C4_0 C -0.9191520321 0.1384271482 -0.3496868616 C3 -0.0094750000 2 C6_0 C -0.7107483580 0.2472738884 -0.3857851417 C3 -0.1201610000 2 H7_0 H -0.5562629674 0.2155821996 -0.4824960465 H 0.1201610000 0 O0_0 O -0.9069848813 -0.0636153808 -0.4694530916 O1 -0.3770620000 2 O1_0 O -1.0676976198 -0.0231296021 -0.3720121875 O1 -0.3770620000 2 C5_0 C -0.8422150772 0.2208641720 -0.3370343894 C3 -0.1201610000 2 H4_0 H -1.0228929464 0.1166149908 -0.3142307155 H 0.1201610000 0 H6_0 H -0.6502209288 0.3135093485 -0.3775163560 H 0.1201610000 0 H5_0 H -0.8843036402 0.2663563267 -0.2904528369 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1438 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 15.1584397946 _cell_length_b 3.8615647373 _cell_length_c 20.6572775647 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3408239916 0.4772308066 0.7967085921 S2 -0.0456008000 3 C8_0 C -0.4459002616 0.3448408514 0.7762105016 C3 0.4517458000 2 C11_0 C -0.3548778620 0.3674769355 0.8776403584 C3 0.0995224000 2 N0_0 N -0.4840457558 0.3461015480 0.7159237437 N -0.5066723000 2 C9_0 C -0.4899546237 0.2160967534 0.8309609096 C3 -0.4854364000 2 C1_0 C -0.2837279479 0.4359867980 0.9256255094 C4 -0.1639421000 3 C10_0 C -0.4367081861 0.2278894446 0.8878416933 C3 -0.1193350000 2 C2_0 C -0.4527457207 0.4427433350 0.6565531735 C3 0.4659746000 2 H0_0 H -0.5467160815 0.2394218434 0.7123267123 H 0.3325750000 0 C0_0 C -0.5771426981 0.0915122217 0.8285341894 C2 0.5043514000 1 H1_0 H -0.2212955173 0.3170519269 0.9103403338 H 0.0677642000 0 H2_0 H -0.3031628533 0.3333880061 0.9730376370 H 0.0677642000 0 H3_0 H -0.2722760479 0.7154939119 0.9308271220 H 0.0677642000 0 H8_0 H -0.4582836303 0.1322816151 0.9347372271 H 0.1201610000 0 C3_0 C -0.5033169981 0.3706297479 0.5993535023 C3 -0.3694294000 2 C7_0 C -0.3706945220 0.6109308762 0.6474447322 C3 -0.1393062000 2 N2_0 N -0.6499994842 -0.0085350139 0.8254869016 N -0.4826460000 1 N1_0 N -0.5860049864 0.1903127038 0.6008666462 N 0.6580224000 2 C4_0 C -0.4717795619 0.4662349507 0.5379747251 C3 -0.0094750000 2 C6_0 C -0.3410673534 0.7037349499 0.5864700209 C3 -0.1201610000 2 H7_0 H -0.3296227090 0.6742549157 0.6889525846 H 0.1201610000 0 O0_0 O -0.6206308316 0.1145450628 0.6549087860 O1 -0.3770620000 2 O1_0 O -0.6223445215 0.1084880805 0.5487306060 O1 -0.3770620000 2 C5_0 C -0.3919270142 0.6335222124 0.5310893629 C3 -0.1201610000 2 H4_0 H -0.5129137189 0.4046869968 0.4964743732 H 0.1201610000 0 H6_0 H -0.2775575771 0.8342840707 0.5819969869 H 0.1201610000 0 H5_0 H -0.3688500653 0.7102529207 0.4833059652 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1439 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 3.9291962690 _cell_length_b 15.0005025377 _cell_length_c 41.4329418272 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3192895954 0.1555452094 0.4143032031 S2 -0.0456008000 3 C8_0 C 0.1947971123 0.2626559855 0.4045026422 C3 0.4517458000 2 C11_0 C 0.1770689111 0.1656554794 0.4538351037 C3 0.0995224000 2 N0_0 N 0.2417912331 0.3058782884 0.3756771704 N -0.5066723000 2 C9_0 C 0.0423403464 0.3040937971 0.4312369243 C3 -0.4854364000 2 C1_0 C 0.2108305704 0.0899682502 0.4769204865 C4 -0.1639421000 3 C10_0 C 0.0368072088 0.2478866153 0.4590467897 C3 -0.1193350000 2 C2_0 C 0.3870939728 0.2787671049 0.3472553614 C3 0.4659746000 2 H0_0 H 0.1723829897 0.3725627310 0.3747589136 H 0.3325750000 0 C0_0 C -0.0945575540 0.3906919570 0.4298458837 C2 0.5043514000 1 H1_0 H 0.0918945472 0.0294696708 0.4671320993 H 0.0677642000 0 H2_0 H 0.0853879894 0.1069832481 0.4997875701 H 0.0677642000 0 H3_0 H 0.4784577842 0.0740216244 0.4819784591 H 0.0677642000 0 H8_0 H -0.0731086068 0.2679135049 0.4820167780 H 0.1201610000 0 C3_0 C 0.4387741100 0.3414523695 0.3215484848 C3 -0.3694294000 2 C7_0 C 0.4911760641 0.1900180075 0.3414910595 C3 -0.1393062000 2 N2_0 N -0.2125319038 0.4622986608 0.4280878479 N -0.4826460000 1 N1_0 N 0.3225905609 0.4321402544 0.3231152494 N 0.6580224000 2 C4_0 C 0.6017183863 0.3154683458 0.2928341326 C3 -0.0094750000 2 C6_0 C 0.6476689495 0.1655786640 0.3129424033 C3 -0.1201610000 2 H7_0 H 0.4414693727 0.1382054030 0.3592144656 H 0.1201610000 0 O0_0 O 0.3706287132 0.4822848635 0.2995880400 O1 -0.3770620000 2 O1_0 O 0.1685435333 0.4590477831 0.3482329281 O1 -0.3770620000 2 C5_0 C 0.7088994740 0.2285645867 0.2885273653 C3 -0.1201610000 2 H4_0 H 0.6387516638 0.3661650255 0.2743534187 H 0.1201610000 0 H6_0 H 0.7227731436 0.0963400886 0.3095077209 H 0.1201610000 0 H5_0 H 0.8381651748 0.2090448239 0.2663939518 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1440 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 15.0690670201 _cell_length_b 3.8681274718 _cell_length_c 20.8156818662 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3441849145 -0.0123170411 0.2342344966 S2 -0.0456008000 3 C8_0 C -0.4496502320 -0.1480689238 0.2545198438 C3 0.4517458000 2 C11_0 C -0.3586782052 -0.1150918829 0.1536472416 C3 0.0995224000 2 N0_0 N -0.4874778074 -0.1536729555 0.3145503057 N -0.5066723000 2 C9_0 C -0.4942397874 -0.2715147634 0.1999346308 C3 -0.4854364000 2 C1_0 C -0.2869627058 -0.0472784946 0.1060701272 C4 -0.1639421000 3 C10_0 C -0.4410576702 -0.2532733111 0.1433395539 C3 -0.1193350000 2 C2_0 C -0.4554771995 -0.0637677649 0.3737189370 C3 0.4659746000 2 H0_0 H -0.5504134959 -0.2609688862 0.3179324409 H 0.3325750000 0 C0_0 C -0.5816933987 -0.3986438510 0.2021092158 C2 0.5043514000 1 H1_0 H -0.3067525611 -0.1464774811 0.0588230645 H 0.0677642000 0 H2_0 H -0.2247016036 -0.1712435725 0.1210271775 H 0.0677642000 0 H3_0 H -0.2740908471 0.2311168723 0.1014411726 H 0.0677642000 0 H8_0 H -0.4631311481 -0.3442650765 0.0965719953 H 0.1201610000 0 C3_0 C -0.5057925860 -0.1425476593 0.4304357559 C3 -0.3694294000 2 C7_0 C -0.3729671953 0.1038652303 0.3830100211 C3 -0.1393062000 2 N2_0 N -0.6546697722 -0.5022501672 0.2047362035 N -0.4826460000 1 N1_0 N -0.5889751883 -0.3215186007 0.4286449947 N 0.6580224000 2 C4_0 C -0.4734515546 -0.0545657424 0.4915558657 C3 -0.0094750000 2 C6_0 C -0.3425275496 0.1889684613 0.4436507389 C3 -0.1201610000 2 H7_0 H -0.3321199255 0.1726220502 0.3418898251 H 0.1201610000 0 O0_0 O -0.6251291028 -0.4086288892 0.4801935051 O1 -0.3770620000 2 O1_0 O -0.6243162809 -0.3909164386 0.3748844426 O1 -0.3770620000 2 C5_0 C -0.3929577815 0.1114629645 0.4986296084 C3 -0.1201610000 2 H4_0 H -0.5144149463 -0.1213965767 0.5326893339 H 0.1201610000 0 H6_0 H -0.2787056620 0.3196728709 0.4482489972 H 0.1201610000 0 H5_0 H -0.3691148612 0.1816309926 0.5462370308 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1441 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 13.1308817584 _cell_length_b 8.2202642711 _cell_length_c 13.2291362124 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.3716027637 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6667302371 0.1839967767 0.1984570461 S2 -0.0456008000 3 C8_0 C -0.7129082201 0.3842292666 0.2284340678 C3 0.4517458000 2 C11_0 C -0.5159079510 0.2357133528 0.1244252504 C3 0.0995224000 2 N0_0 N -0.8286473615 0.4398890942 0.2868401673 N -0.5066723000 2 C9_0 C -0.6131880625 0.4877957873 0.1825539771 C3 -0.4854364000 2 C1_0 C -0.4214118043 0.1078603900 0.0730586266 C4 -0.1639421000 3 C10_0 C -0.5026462217 0.4007497483 0.1233898543 C3 -0.1193350000 2 C2_0 C -0.9362687855 0.3598037696 0.3457861353 C3 0.4659746000 2 H0_0 H -0.8406775790 0.5649369155 0.2901879525 H 0.3325750000 0 C0_0 C -0.6219229348 0.6579453295 0.1976322119 C2 0.5043514000 1 H1_0 H -0.3351854014 0.1624652299 0.0482127875 H 0.0677642000 0 H2_0 H -0.4121175101 0.0549385237 -0.0077071362 H 0.0677642000 0 H3_0 H -0.4411429283 0.0084169537 0.1361865558 H 0.0677642000 0 H8_0 H -0.4159842868 0.4601749574 0.0829122395 H 0.1201610000 0 C3_0 C -1.0461549443 0.4504477457 0.4026649284 C3 -0.3694294000 2 C7_0 C -0.9468719815 0.1885340434 0.3557410842 C3 -0.1393062000 2 N2_0 N -0.6289827856 0.7991248643 0.2118800734 N -0.4826460000 1 N1_0 N -1.0497835048 0.6248173913 0.3999124846 N 0.6580224000 2 C4_0 C -1.1571336093 0.3703586468 0.4655289600 C3 -0.0094750000 2 C6_0 C -1.0571400513 0.1122546597 0.4169862606 C3 -0.1201610000 2 H7_0 H -0.8672362925 0.1127957306 0.3149330416 H 0.1201610000 0 O0_0 O -0.9528119948 0.7038167623 0.3426259300 O1 -0.3770620000 2 O1_0 O -1.1483806230 0.6957869132 0.4542958127 O1 -0.3770620000 2 C5_0 C -1.1636036184 0.2030490729 0.4730826691 C3 -0.1201610000 2 H4_0 H -1.2369449626 0.4457396229 0.5076591959 H 0.1201610000 0 H6_0 H -1.0602371066 -0.0202597285 0.4207077680 H 0.1201610000 0 H5_0 H -1.2500051560 0.1428172216 0.5230684828 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1442 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.6697440678 _cell_length_b 8.4898598465 _cell_length_c 21.2264852864 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3508891121 0.3977127430 0.0665600862 S2 -0.0456008000 3 C8_0 C -0.3908336358 0.5887101367 0.0785217084 C3 0.4517458000 2 C11_0 C -0.3683762107 0.3458549566 0.1451024732 C3 0.0995224000 2 N0_0 N -0.3924324533 0.7086738230 0.0353567999 N -0.5066723000 2 C9_0 C -0.4178796380 0.6090541831 0.1418082366 C3 -0.4854364000 2 C1_0 C -0.3507292037 0.1819375728 0.1674630587 C4 -0.1639421000 3 C10_0 C -0.4040576658 0.4704574278 0.1788392537 C3 -0.1193350000 2 C2_0 C -0.3790188956 0.7101506602 -0.0285694879 C3 0.4659746000 2 H0_0 H -0.4026662807 0.8218321589 0.0525414299 H 0.3325750000 0 C0_0 C -0.4575646672 0.7492866611 0.1660768959 C2 0.5043514000 1 H1_0 H -0.2802997031 0.1344843805 0.1514458046 H 0.0677642000 0 H2_0 H -0.4082369533 0.1012071031 0.1512921018 H 0.0677642000 0 H3_0 H -0.3515923199 0.1806701214 0.2191841331 H 0.0677642000 0 H8_0 H -0.4241008341 0.4623035943 0.2283911004 H 0.1201610000 0 C3_0 C -0.3732927028 0.8571536862 -0.0618226906 C3 -0.3694294000 2 C7_0 C -0.3712696904 0.5713226164 -0.0649553068 C3 -0.1393062000 2 N2_0 N -0.4916708457 0.8642069620 0.1873033163 N -0.4826460000 1 N1_0 N -0.3806570081 1.0070649763 -0.0308345426 N 0.6580224000 2 C4_0 C -0.3600066218 0.8603788524 -0.1274729316 C3 -0.0094750000 2 C6_0 C -0.3580241784 0.5775854480 -0.1295398042 C3 -0.1201610000 2 H7_0 H -0.3779147489 0.4564051012 -0.0426243253 H 0.1201610000 0 O0_0 O -0.3966161155 1.0112477816 0.0281426129 O1 -0.3770620000 2 O1_0 O -0.3709847235 1.1302219031 -0.0619349217 O1 -0.3770620000 2 C5_0 C -0.3518545584 0.7222166451 -0.1614306058 C3 -0.1201610000 2 H4_0 H -0.3585475533 0.9750063686 -0.1502569915 H 0.1201610000 0 H6_0 H -0.3534413750 0.4671623775 -0.1555934499 H 0.1201610000 0 H5_0 H -0.3428602612 0.7254157359 -0.2123848459 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1443 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.5603756447 _cell_length_b 4.0027067884 _cell_length_c 24.5534120950 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.0625410674 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0776569249 1.0810372167 -0.2461783310 S2 -0.0456008000 3 C8_0 C 0.1136454413 1.2694408179 -0.3085585077 C3 0.4517458000 2 C11_0 C 0.1345916816 1.1112053919 -0.2166857022 C3 0.0995224000 2 N0_0 N 0.0839308273 1.3394063051 -0.3477018053 N -0.5066723000 2 C9_0 C 0.1686940162 1.3471017460 -0.3068563702 C3 -0.4854364000 2 C1_0 C 0.1304466201 0.9956011300 -0.1581024031 C4 -0.1639421000 3 C10_0 C 0.1796770024 1.2524180857 -0.2543307776 C3 -0.1193350000 2 C2_0 C 0.1028630157 1.3643034988 -0.4054370991 C3 0.4659746000 2 H0_0 H 0.0423519604 1.4129479359 -0.3335586238 H 0.3325750000 0 C0_0 C 0.2082514185 1.5258089169 -0.3484119081 C2 0.5043514000 1 H1_0 H 0.1237959322 0.7244307736 -0.1541479618 H 0.0677642000 0 H2_0 H 0.0945453120 1.1099307807 -0.1276570200 H 0.0677642000 0 H3_0 H 0.1693694077 1.0579074989 -0.1462812247 H 0.0677642000 0 H8_0 H 0.2198393181 1.2989412971 -0.2446442286 H 0.1201610000 0 C3_0 C 0.0696390813 1.5311103360 -0.4371979605 C3 -0.3694294000 2 C7_0 C 0.1542205328 1.2215637962 -0.4357995421 C3 -0.1393062000 2 N2_0 N 0.2419942656 1.6786847785 -0.3814595757 N -0.4826460000 1 N1_0 N 0.0167454962 1.6851830143 -0.4108231153 N 0.6580224000 2 C4_0 C 0.0885417800 1.5584217918 -0.4961481470 C3 -0.0094750000 2 C6_0 C 0.1717823949 1.2475270416 -0.4939089537 C3 -0.1201610000 2 H7_0 H 0.1795012624 1.0810591475 -0.4132545948 H 0.1201610000 0 O0_0 O -0.0056926058 1.6318478131 -0.3587780919 O1 -0.3770620000 2 O1_0 O -0.0061997764 1.8691527029 -0.4391580237 O1 -0.3770620000 2 C5_0 C 0.1394290575 1.4198468368 -0.5244281136 C3 -0.1201610000 2 H4_0 H 0.0620486365 1.6928339779 -0.5180600956 H 0.1201610000 0 H6_0 H 0.2108151852 1.1263714245 -0.5165200622 H 0.1201610000 0 H5_0 H 0.1546208694 1.4431977383 -0.5699444902 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1444 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.9753807365 _cell_length_b 14.5040052051 _cell_length_c 21.3724912357 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.8735584636 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2655458131 0.4211634803 0.9822629777 S2 -0.0456008000 3 C8_0 C -0.2124828009 0.3215595430 0.9411057836 C3 0.4517458000 2 C11_0 C -0.1821300880 0.3813338147 1.0502647626 C3 0.0995224000 2 N0_0 N -0.2391367376 0.3024074196 0.8798025503 N -0.5066723000 2 C9_0 C -0.1318709610 0.2597122115 0.9796878868 C3 -0.4854364000 2 C1_0 C -0.1909131907 0.4396599684 1.1079813602 C4 -0.1639421000 3 C10_0 C -0.1164880523 0.2948455760 1.0414400736 C3 -0.1193350000 2 C2_0 C -0.3160709956 0.3512348907 0.8350111177 C3 0.4659746000 2 H0_0 H -0.1946499201 0.2396415356 0.8627394240 H 0.3325750000 0 C0_0 C -0.0715073879 0.1732433693 0.9583588525 C2 0.5043514000 1 H1_0 H -0.1115797510 0.4094569103 1.1425791888 H 0.0677642000 0 H2_0 H -0.3200054119 0.4444298615 1.1296448706 H 0.0677642000 0 H3_0 H -0.1469530992 0.5103926357 1.0980968796 H 0.0677642000 0 H8_0 H -0.0567006074 0.2565447036 1.0775316562 H 0.1201610000 0 C3_0 C -0.3384526418 0.3108976893 0.7748742286 C3 -0.3694294000 2 C7_0 C -0.3793769796 0.4412676723 0.8449239866 C3 -0.1393062000 2 N2_0 N -0.0216347193 0.1016711034 0.9397530074 N -0.4826460000 1 N1_0 N -0.2870953380 0.2187444132 0.7593484253 N 0.6580224000 2 C4_0 C -0.4159347513 0.3603064611 0.7282789385 C3 -0.0094750000 2 C6_0 C -0.4559227952 0.4886836823 0.7985271666 C3 -0.1201610000 2 H7_0 H -0.3707586053 0.4762453024 0.8895477249 H 0.1201610000 0 O0_0 O -0.1848049906 0.1785054932 0.7928682121 O1 -0.3770620000 2 O1_0 O -0.3427722074 0.1800072948 0.7129504486 O1 -0.3770620000 2 C5_0 C -0.4740565998 0.4488806117 0.7394663586 C3 -0.1201610000 2 H4_0 H -0.4282446812 0.3262236706 0.6834996358 H 0.1201610000 0 H6_0 H -0.5039929935 0.5576847638 0.8087795511 H 0.1201610000 0 H5_0 H -0.5367910160 0.4860416883 0.7035308725 H 0.1201610000 0 H6_1 H -0.0563377726 0.6716008543 1.0017497146 H 0.1201610000 0 C6_1 C -0.1070690573 0.7400541767 1.0120379929 C3 -0.1201610000 2 C5_1 C -0.1031808786 0.7771483507 1.0725815970 C3 -0.1201610000 2 C7_1 C -0.1738504191 0.7895414118 0.9644556827 C3 -0.1393062000 2 C4_1 C -0.1623518264 0.8654234695 1.0839749736 C3 -0.0094750000 2 H5_1 H -0.0530809823 0.7370857316 1.1099527844 H 0.1201610000 0 C2_1 C -0.2419950065 0.8785541923 0.9747621329 C3 0.4659746000 2 H7_1 H -0.1716985217 0.7566618849 0.9187377805 H 0.1201610000 0 C3_1 C -0.2308550813 0.9168197427 1.0362695136 C3 -0.3694294000 2 H4_1 H -0.1628776671 0.8963463385 1.1303015741 H 0.1201610000 0 N0_1 N -0.3161836140 0.9272348113 0.9294004871 N -0.5066723000 2 N1_1 N -0.2918139880 1.0068806455 1.0531396919 N 0.6580224000 2 C8_1 C -0.3411903194 0.9059330992 0.8683936459 C3 0.4517458000 2 H0_1 H -0.3598029921 0.9905959502 0.9457798586 H 0.3325750000 0 O0_1 O -0.3762823358 1.0511137676 1.0151080486 O1 -0.3770620000 2 O1_1 O -0.2629410737 1.0399782202 1.1052828046 O1 -0.3770620000 2 S0_1 S -0.2885663946 0.8042926400 0.8299850862 S2 -0.0456008000 3 C9_1 C -0.4178223580 0.9665082051 0.8277730581 C3 -0.4854364000 2 C11_1 C -0.3621680073 0.8421634549 0.7600376769 C3 0.0995224000 2 C0_1 C -0.4798177673 1.0531925937 0.8481097148 C2 0.5043514000 1 C10_1 C -0.4270395571 0.9293028049 0.7661564242 C3 -0.1193350000 2 C1_1 C -0.3436079056 0.7805340188 0.7040898621 C4 -0.1639421000 3 N2_1 N -0.5314093204 1.1241715296 0.8672461504 N -0.4826460000 1 H8_1 H -0.4770014044 0.9675373850 0.7278534556 H 0.1201610000 0 H1_1 H -0.2202137984 0.7463227310 0.7005841949 H 0.0677642000 0 H2_1 H -0.3533445221 0.8213152050 0.6612940329 H 0.0677642000 0 H3_1 H -0.4391916656 0.7256677398 0.7063175789 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1445 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.1028207207 _cell_length_b 7.2904649168 _cell_length_c 18.3099648860 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.8731198786 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0973689433 0.8425682495 0.5709108410 S2 -0.0456008000 3 C8_0 C -0.0457454198 0.7875781834 0.5200966998 C3 0.4517458000 2 C11_0 C -0.1757529731 0.9000918722 0.4813946303 C3 0.0995224000 2 N0_0 N 0.0266049066 0.7274157535 0.5543924963 N -0.5066723000 2 C9_0 C -0.0888780511 0.8142219336 0.4354111714 C3 -0.4854364000 2 C1_0 C -0.2442237262 0.9697901635 0.4841779238 C4 -0.1639421000 3 C10_0 C -0.1625916023 0.8772443011 0.4149324108 C3 -0.1193350000 2 C2_0 C 0.0776604760 0.6972795735 0.6342371671 C3 0.4659746000 2 H0_0 H 0.0500773185 0.7059069728 0.5149524344 H 0.3325750000 0 C0_0 C -0.0605393441 0.7870372888 0.3784401863 C2 0.5043514000 1 H1_0 H -0.2924293733 0.9476767203 0.4246051289 H 0.0677642000 0 H2_0 H -0.2404491081 1.1177468379 0.4971955985 H 0.0677642000 0 H3_0 H -0.2553331901 0.8995664605 0.5304449424 H 0.0677642000 0 H8_0 H -0.2046918796 0.9044093423 0.3526931334 H 0.1201610000 0 C3_0 C 0.1534169895 0.6532440365 0.6535825527 C3 -0.3694294000 2 C7_0 C 0.0602950076 0.7073577200 0.7007798380 C3 -0.1393062000 2 N2_0 N -0.0360524109 0.7668455320 0.3317610350 N -0.4826460000 1 N1_0 N 0.1796380764 0.6444691192 0.5927987266 N 0.6580224000 2 C4_0 C 0.2064544874 0.6190492913 0.7347553388 C3 -0.0094750000 2 C6_0 C 0.1135338890 0.6745010984 0.7802797202 C3 -0.1201610000 2 H7_0 H 0.0039611137 0.7386366726 0.6907684635 H 0.1201610000 0 O0_0 O 0.2478618426 0.6315223687 0.6145629622 O1 -0.3770620000 2 O1_0 O 0.1327687910 0.6514553378 0.5174834637 O1 -0.3770620000 2 C5_0 C 0.1872342805 0.6292222130 0.7980339487 C3 -0.1201610000 2 H4_0 H 0.2623903395 0.5810816780 0.7453438136 H 0.1201610000 0 H6_0 H 0.0964557810 0.6839526394 0.8288543946 H 0.1201610000 0 H5_0 H 0.2292545414 0.6036378994 0.8605339473 H 0.1201610000 0 H6_1 H -0.2060293971 0.4561886471 0.5399065788 H 0.1201610000 0 C6_1 C -0.2390267607 0.5209626362 0.5663515239 C3 -0.1201610000 2 C5_1 C -0.2044816851 0.5833140832 0.6477749492 C3 -0.1201610000 2 C7_1 C -0.3148085859 0.5434470533 0.5177378042 C3 -0.1393062000 2 C4_1 C -0.2479377493 0.6604941480 0.6801588727 C3 -0.0094750000 2 H5_1 H -0.1445195138 0.5706744895 0.6853195351 H 0.1201610000 0 C2_1 C -0.3607328169 0.6280286216 0.5479558370 C3 0.4659746000 2 H7_1 H -0.3385273746 0.4944958391 0.4549423622 H 0.1201610000 0 C3_1 C -0.3253436423 0.6800579478 0.6327422167 C3 -0.3694294000 2 H4_1 H -0.2236139611 0.7108604124 0.7426579436 H 0.1201610000 0 N0_1 N -0.4350220828 0.6623840735 0.5009141053 N -0.5066723000 2 N1_1 N -0.3656055267 0.7552144775 0.6734020659 N 0.6580224000 2 C8_1 C -0.4801182681 0.6500734677 0.4183248841 C3 0.4517458000 2 H0_1 H -0.4578576376 0.7248071392 0.5353412300 H 0.3325750000 0 O0_1 O -0.4352025034 0.7811291730 0.6329618431 O1 -0.3770620000 2 O1_1 O -0.3318077747 0.7929309223 0.7478620743 O1 -0.3770620000 2 S0_1 S -0.4587824051 0.5513839428 0.3457788212 S2 -0.0456008000 3 C9_1 C -0.5528638639 0.7218610175 0.3806442953 C3 -0.4854364000 2 C11_1 C -0.5451839313 0.6052073546 0.2656517254 C3 0.0995224000 2 C0_1 C -0.5859223415 0.8119883728 0.4241947260 C2 0.5043514000 1 C10_1 C -0.5885475964 0.6957551886 0.2939284421 C3 -0.1193350000 2 C1_1 C -0.5639021929 0.5496066351 0.1803011792 C4 -0.1639421000 3 N2_1 N -0.6138823190 0.8857593854 0.4602035818 N -0.4826460000 1 H8_1 H -0.6444391611 0.7445666888 0.2536120237 H 0.1201610000 0 H1_1 H -0.5162551668 0.5643176031 0.1669121873 H 0.0677642000 0 H2_1 H -0.5825215570 0.4058576881 0.1693319017 H 0.0677642000 0 H3_1 H -0.6090728191 0.6361952823 0.1369112321 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1446 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.6582394481 _cell_length_b 42.8852080254 _cell_length_c 8.4020970278 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.8773838903 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4726057792 -0.0859297595 -0.1538042855 S2 -0.0456008000 3 C8_0 C -0.5203797178 -0.1076353561 0.0355310288 C3 0.4517458000 2 C11_0 C -0.4558848510 -0.0511921862 -0.0549484402 C3 0.0995224000 2 N0_0 N -0.5528323272 -0.1391192001 0.0584963206 N -0.5066723000 2 C9_0 C -0.5205810578 -0.0881663424 0.1700675812 C3 -0.4854364000 2 C1_0 C -0.4126797709 -0.0213909478 -0.1584439456 C4 -0.1639421000 3 C10_0 C -0.4859979867 -0.0561997047 0.1168174681 C3 -0.1193350000 2 C2_0 C -0.5665500014 -0.1618094070 -0.0500584729 C3 0.4659746000 2 H0_0 H -0.5734949385 -0.1483284284 0.1802397974 H 0.3325750000 0 C0_0 C -0.5434131007 -0.0997737043 0.3355097099 C2 0.5043514000 1 H1_0 H -0.2546459817 -0.0192110328 -0.2562318904 H 0.0677642000 0 H2_0 H -0.4548408423 -0.0015181710 -0.0654685324 H 0.0677642000 0 H3_0 H -0.4973594007 -0.0194896033 -0.2333799913 H 0.0677642000 0 H8_0 H -0.4868517393 -0.0378657479 0.2064471459 H 0.1201610000 0 C3_0 C -0.6178869246 -0.1930948379 0.0160465813 C3 -0.3694294000 2 C7_0 C -0.5346564939 -0.1561729121 -0.2273338631 C3 -0.1393062000 2 N2_0 N -0.5567094548 -0.1101012313 0.4698374055 N -0.4826460000 1 N1_0 N -0.6650213276 -0.2016799276 0.1970013683 N 0.6580224000 2 C4_0 C -0.6258902649 -0.2169593512 -0.0950384012 C3 -0.0094750000 2 C6_0 C -0.5433294684 -0.1800133690 -0.3346729987 C3 -0.1201610000 2 H7_0 H -0.5032753835 -0.1328336035 -0.2845868256 H 0.1201610000 0 O0_0 O -0.7438290118 -0.2274776027 0.2569523049 O1 -0.3770620000 2 O1_0 O -0.6253819714 -0.1829624433 0.2922719329 O1 -0.3770620000 2 C5_0 C -0.5860255919 -0.2107280221 -0.2702606804 C3 -0.1201610000 2 H4_0 H -0.6623273660 -0.2403396041 -0.0386959060 H 0.1201610000 0 H6_0 H -0.5175899406 -0.1744363720 -0.4704963278 H 0.1201610000 0 H5_0 H -0.5907144712 -0.2293284531 -0.3564199710 H 0.1201610000 0 H1_1 H -0.2265774453 -0.0527465872 -0.5365019607 H 0.0677642000 0 C1_1 C -0.0741243147 -0.0463729901 -0.6346003137 C4 -0.1639421000 3 C11_1 C -0.0248357771 -0.0572492668 -0.8191825581 C3 0.0995224000 2 H2_1 H -0.0599653243 -0.0209220744 -0.6349025567 H 0.0677642000 0 H3_1 H 0.0252549013 -0.0563965894 -0.5876787771 H 0.0677642000 0 S0_1 S -0.0530003127 -0.0962310751 -0.8569870335 S2 -0.0456008000 3 C10_1 C 0.0431590344 -0.0404325304 -0.9751978860 C3 -0.1193350000 2 C8_1 C 0.0174187433 -0.0902193530 -1.0824699768 C3 0.4517458000 2 C9_1 C 0.0697726616 -0.0587828005 -1.1271693873 C3 -0.4854364000 2 H8_1 H 0.0780054130 -0.0156535220 -0.9839284743 H 0.1201610000 0 N0_1 N 0.0145744881 -0.1120703625 -1.2000826281 N -0.5066723000 2 C0_1 C 0.1457612320 -0.0459617602 -1.3011069257 C2 0.5043514000 1 C2_1 C -0.0264753222 -0.1433776900 -1.1793708786 C3 0.4659746000 2 H0_1 H 0.0419635886 -0.1044301026 -1.3264325170 H 0.3325750000 0 N2_1 N 0.2121954624 -0.0339263107 -1.4430666241 N -0.4826460000 1 C3_1 C -0.0408022354 -0.1609180516 -1.3183770905 C3 -0.3694294000 2 C7_1 C -0.0569490914 -0.1600705212 -1.0231000605 C3 -0.1393062000 2 N1_1 N -0.0237332144 -0.1468481159 -1.4804295110 N 0.6580224000 2 C4_1 C -0.0791668896 -0.1931345944 -1.2985671291 C3 -0.0094750000 2 C6_1 C -0.0989276728 -0.1916583657 -1.0052274488 C3 -0.1201610000 2 H7_1 H -0.0441188399 -0.1484595826 -0.9141385123 H 0.1201610000 0 O0_1 O -0.0461343073 -0.1631818818 -1.5921844784 O1 -0.3770620000 2 O1_1 O 0.0110692892 -0.1178482759 -1.5054306577 O1 -0.3770620000 2 C5_1 C -0.1096636109 -0.2085556207 -1.1432451229 C3 -0.1201610000 2 H4_1 H -0.0857343643 -0.2053746500 -1.4088718841 H 0.1201610000 0 H6_1 H -0.1214591112 -0.2032858854 -0.8814806694 H 0.1201610000 0 H5_1 H -0.1425985385 -0.2334051084 -1.1296442215 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1447 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.3386074771 _cell_length_b 41.8047080674 _cell_length_c 3.8581727014 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7886707761 0.9125871494 0.4990274938 S2 -0.0456008000 3 C8_0 C 1.0031065911 0.9025817464 0.6513256113 C3 0.4517458000 2 C11_0 C 0.8198008101 0.9528113290 0.5914969141 C3 0.0995224000 2 N0_0 N 1.0797691748 0.8725697299 0.6272893981 N -0.5066723000 2 C9_0 C 1.0948441264 0.9297442707 0.7689313237 C3 -0.4854364000 2 C1_0 C 0.6725621596 0.9765929325 0.5248579624 C4 -0.1639421000 3 C10_0 C 0.9887830894 0.9582037136 0.7303550271 C3 -0.1193350000 2 C2_0 C 0.9977822605 0.8435337687 0.6836536582 C3 0.4659746000 2 H0_0 H 1.2132806766 0.8704788662 0.5465235213 H 0.3325750000 0 C0_0 C 1.2679581814 0.9282775716 0.9266354509 C2 0.5043514000 1 H1_0 H 0.5430887449 0.9687667516 0.6387108723 H 0.0677642000 0 H2_0 H 0.6486880003 0.9798333230 0.2461517990 H 0.0677642000 0 H3_0 H 0.7097144627 0.9998038892 0.6377239472 H 0.0677642000 0 H8_0 H 1.0353738046 0.9817033795 0.8122761212 H 0.1201610000 0 C3_0 C 1.0867376841 0.8142990552 0.5917472814 C3 -0.3694294000 2 C7_0 C 0.8240751322 0.8410804006 0.8392872465 C3 -0.1393062000 2 N2_0 N 1.4096312238 0.9270913749 1.0658076389 N -0.4826460000 1 N1_0 N 1.2627769152 0.8136647687 0.4284555338 N 0.6580224000 2 C4_0 C 1.0025202307 0.7846648234 0.6554092695 C3 -0.0094750000 2 C6_0 C 0.7450122853 0.8116570702 0.9065288228 C3 -0.1201610000 2 H7_0 H 0.7529209227 0.8628219268 0.9155243708 H 0.1201610000 0 O0_0 O 1.3511260372 0.8394986825 0.3942034921 O1 -0.3770620000 2 O1_0 O 1.3250346341 0.7877221986 0.3216080856 O1 -0.3770620000 2 C5_0 C 0.8348093362 0.7831820099 0.8163847542 C3 -0.1201610000 2 H4_0 H 1.0730986682 0.7630976139 0.5741516525 H 0.1201610000 0 H6_0 H 0.6130405215 0.8108421753 1.0361543782 H 0.1201610000 0 H5_0 H 0.7750745364 0.7600484526 0.8768837737 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1448 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8035618685 _cell_length_b 8.3756444336 _cell_length_c 13.5604954609 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.6470778479 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6684300548 0.4433478580 0.1812439979 S2 -0.0456008000 3 C8_0 C -0.5857445215 0.2748764563 0.1462098563 C3 0.4517458000 2 C11_0 C -0.8063597016 0.3383008571 0.1983667325 C3 0.0995224000 2 N0_0 N -0.4618387796 0.2660002600 0.1212831816 N -0.5066723000 2 C9_0 C -0.6640867445 0.1408846601 0.1493286672 C3 -0.4854364000 2 C1_0 C -0.9221490917 0.4216838902 0.2326439154 C4 -0.1639421000 3 C10_0 C -0.7891425347 0.1800011789 0.1775521548 C3 -0.1193350000 2 C2_0 C -0.3747130242 0.3814703645 0.1016113900 C3 0.4659746000 2 H0_0 H -0.4245296048 0.1528332736 0.1119061773 H 0.3325750000 0 C0_0 C -0.6217087512 -0.0155494962 0.1306777943 C2 0.5043514000 1 H1_0 H -0.9408188046 0.5279246065 0.1877635295 H 0.0677642000 0 H2_0 H -0.9182561085 0.4602350836 0.3101004836 H 0.0677642000 0 H3_0 H -1.0010077247 0.3400635865 0.2267769188 H 0.0677642000 0 H8_0 H -0.8632633290 0.0921189378 0.1815741467 H 0.1201610000 0 C3_0 C -0.2488015431 0.3381093140 0.0761801381 C3 -0.3694294000 2 C7_0 C -0.4016761387 0.5465011547 0.1039367802 C3 -0.1393062000 2 N2_0 N -0.5858956326 -0.1461197794 0.1173569250 N -0.4826460000 1 N1_0 N -0.2073770309 0.1758653173 0.0704928637 N 0.6580224000 2 C4_0 C -0.1585508871 0.4559409816 0.0558146199 C3 -0.0094750000 2 C6_0 C -0.3113000148 0.6601965644 0.0837703975 C3 -0.1201610000 2 H7_0 H -0.4953176699 0.5891711689 0.1202182512 H 0.1201610000 0 O0_0 O -0.2839926021 0.0643281482 0.0897297014 O1 -0.3770620000 2 O1_0 O -0.0963760458 0.1460739522 0.0482197356 O1 -0.3770620000 2 C5_0 C -0.1881324717 0.6161409476 0.0598747157 C3 -0.1201610000 2 H4_0 H -0.0651394436 0.4145705242 0.0373361770 H 0.1201610000 0 H6_0 H -0.3370610451 0.7858053878 0.0865218833 H 0.1201610000 0 H5_0 H -0.1180807211 0.7071847292 0.0438343602 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1449 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.0377785121 _cell_length_b 4.2535791963 _cell_length_c 19.1835503976 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1696988388 0.2273684846 0.3353741038 S2 -0.0456008000 3 C8_0 C -0.0641350498 0.1831381171 0.3019831278 C3 0.4517458000 2 C11_0 C -0.1464320654 0.0028227823 0.4085347002 C3 0.0995224000 2 N0_0 N -0.0323416595 0.3028361659 0.2404710185 N -0.5066723000 2 C9_0 C -0.0126425044 -0.0062787801 0.3465091157 C3 -0.4854364000 2 C1_0 C -0.2176521735 -0.0543649400 0.4609963028 C4 -0.1639421000 3 C10_0 C -0.0606666003 -0.1052072167 0.4070101740 C3 -0.1193350000 2 C2_0 C -0.0702757522 0.4952739648 0.1916275747 C3 0.4659746000 2 H0_0 H 0.0322935893 0.2435742792 0.2268580513 H 0.3325750000 0 C0_0 C 0.0746985171 -0.0993453528 0.3296570990 C2 0.5043514000 1 H1_0 H -0.2743214157 -0.1776907392 0.4370522653 H 0.0677642000 0 H2_0 H -0.2426402301 0.1663069578 0.4833127937 H 0.0677642000 0 H3_0 H -0.1910148350 -0.1969373796 0.5038038155 H 0.0677642000 0 H8_0 H -0.0330882532 -0.2595781830 0.4467722758 H 0.1201610000 0 C3_0 C -0.0213757020 0.5816635158 0.1302634585 C3 -0.3694294000 2 C7_0 C -0.1571853270 0.6197450695 0.1978942105 C3 -0.1393062000 2 N2_0 N 0.1464097442 -0.1795129982 0.3135501722 N -0.4826460000 1 N1_0 N 0.0668884744 0.4723327176 0.1166492712 N 0.6580224000 2 C4_0 C -0.0591988320 0.7791621318 0.0794228178 C3 -0.0094750000 2 C6_0 C -0.1928654400 0.8151839964 0.1475437840 C3 -0.1201610000 2 H7_0 H -0.1980231501 0.5674745805 0.2432075729 H 0.1201610000 0 O0_0 O 0.1051166019 0.5557843667 0.0619001718 O1 -0.3770620000 2 O1_0 O 0.1050212997 0.2925950977 0.1601798410 O1 -0.3770620000 2 C5_0 C -0.1440850849 0.8962742612 0.0876627122 C3 -0.1201610000 2 H4_0 H -0.0187819331 0.8361667736 0.0340986294 H 0.1201610000 0 H6_0 H -0.2594301803 0.9100821162 0.1552305757 H 0.1201610000 0 H5_0 H -0.1725673754 1.0531679819 0.0488042615 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1450 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5501897294 _cell_length_b 14.4331295694 _cell_length_c 8.5356713281 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.8186851191 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9915290488 0.6683544112 -0.6553845903 S2 -0.0456008000 3 C8_0 C -0.8808521214 0.7475517417 -0.6906408496 C3 0.4517458000 2 C11_0 C -1.0920238922 0.7545387468 -0.6144495396 C3 0.0995224000 2 N0_0 N -0.7734298624 0.7283753660 -0.7418169339 N -0.5066723000 2 C9_0 C -0.9218249941 0.8382803709 -0.6713784721 C3 -0.4854364000 2 C1_0 C -1.2142079443 0.7291666705 -0.5724703695 C4 -0.1639421000 3 C10_0 C -1.0415348893 0.8405556646 -0.6271072574 C3 -0.1193350000 2 C2_0 C -0.7063744773 0.6476758355 -0.7465520283 C3 0.4659746000 2 H0_0 H -0.7310187165 0.7835246364 -0.7853345898 H 0.3325750000 0 C0_0 C -0.8525502749 0.9171601692 -0.6981210480 C2 0.5043514000 1 H1_0 H -1.1887018392 0.6948256515 -0.4512465320 H 0.0677642000 0 H2_0 H -1.2791075060 0.6819618156 -0.6648950097 H 0.0677642000 0 H3_0 H -1.2714099536 0.7917331379 -0.5666676788 H 0.0677642000 0 H8_0 H -1.0881521306 0.9044547456 -0.6055978453 H 0.1201610000 0 C3_0 C -0.6013100970 0.6469125639 -0.8194103447 C3 -0.3694294000 2 C7_0 C -0.7327218452 0.5633662025 -0.6790618000 C3 -0.1393062000 2 N2_0 N -0.7943602915 0.9819146798 -0.7223200982 N -0.4826460000 1 N1_0 N -0.5612405631 0.7284329825 -0.8865338128 N 0.6580224000 2 C4_0 C -0.5308483549 0.5651894216 -0.8258039019 C3 -0.0094750000 2 C6_0 C -0.6605384975 0.4840018679 -0.6844931651 C3 -0.1201610000 2 H7_0 H -0.8056817115 0.5615905866 -0.6135593237 H 0.1201610000 0 O0_0 O -0.6153051390 0.8054551782 -0.8738627324 O1 -0.3770620000 2 O1_0 O -0.4742331276 0.7233073853 -0.9563475963 O1 -0.3770620000 2 C5_0 C -0.5603112359 0.4838725640 -0.7600713117 C3 -0.1201610000 2 H4_0 H -0.4511071834 0.5680352669 -0.8806320006 H 0.1201610000 0 H6_0 H -0.6799978353 0.4209759561 -0.6255777124 H 0.1201610000 0 H5_0 H -0.5037110721 0.4212102889 -0.7619244474 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1451 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.0234025112 _cell_length_b 8.1664645045 _cell_length_c 15.0059118734 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.1188188230 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3392814173 0.2831333640 0.0546606182 S2 -0.0456008000 3 C8_0 C -0.2968133567 0.0827331389 0.0451859287 C3 0.4517458000 2 C11_0 C -0.4082661955 0.2328528774 0.1345786875 C3 0.0995224000 2 N0_0 N -0.2420668365 0.0250726718 -0.0145551694 N -0.5066723000 2 C9_0 C -0.3331638823 -0.0194932484 0.1044453348 C3 -0.4854364000 2 C1_0 C -0.4698219604 0.3612268429 0.1720835681 C4 -0.1639421000 3 C10_0 C -0.3963673277 0.0685516529 0.1543927365 C3 -0.1193350000 2 C2_0 C -0.1839268008 0.1041572304 -0.0660818634 C3 0.4659746000 2 H0_0 H -0.2413133525 -0.1007456135 -0.0231686723 H 0.3325750000 0 C0_0 C -0.3114492820 -0.1900209236 0.1117949381 C2 0.5043514000 1 H1_0 H -0.5675223841 0.4050508595 0.1124268442 H 0.0677642000 0 H2_0 H -0.4023498747 0.4677697381 0.2016182272 H 0.0677642000 0 H3_0 H -0.4892064114 0.3085181858 0.2316898570 H 0.0677642000 0 H8_0 H -0.4301865020 0.0105169366 0.2043968909 H 0.1201610000 0 C3_0 C -0.1291435566 0.0117152118 -0.1208933099 C3 -0.3694294000 2 C7_0 C -0.1700417711 0.2762735497 -0.0662755502 C3 -0.1393062000 2 N2_0 N -0.2940329335 -0.3319670029 0.1172512811 N -0.4826460000 1 N1_0 N -0.1302416920 -0.1637483987 -0.1233318432 N 0.6580224000 2 C4_0 C -0.0675859859 0.0911675369 -0.1730155437 C3 -0.0094750000 2 C6_0 C -0.1080515231 0.3517815307 -0.1175146339 C3 -0.1201610000 2 H7_0 H -0.2050615972 0.3525342934 -0.0232384514 H 0.1201610000 0 O0_0 O -0.1970953536 -0.2416902620 -0.0869998096 O1 -0.3770620000 2 O1_0 O -0.0647707198 -0.2373238338 -0.1602486489 O1 -0.3770620000 2 C5_0 C -0.0570844690 0.2593977818 -0.1719507837 C3 -0.1201610000 2 H4_0 H -0.0290227291 0.0162393803 -0.2142841929 H 0.1201610000 0 H6_0 H -0.0996988548 0.4848779318 -0.1153482420 H 0.1201610000 0 H5_0 H -0.0085655679 0.3176600529 -0.2125399824 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1452 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9391814316 _cell_length_b 13.5367944709 _cell_length_c 22.0078158262 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9365193896 1.0951676159 0.4061069729 S2 -0.0456008000 3 C8_0 C 1.1028888276 0.9818704614 0.3852671840 C3 0.4517458000 2 C11_0 C 0.8732414447 1.0581653924 0.4810880282 C3 0.0995224000 2 N0_0 N 1.2237240810 0.9546266986 0.3293168664 N -0.5066723000 2 C9_0 C 1.1111285048 0.9184897363 0.4357190481 C3 -0.4854364000 2 C1_0 C 0.7199172343 1.1276042591 0.5260531088 C4 -0.1639421000 3 C10_0 C 0.9785747969 0.9628557454 0.4895596063 C3 -0.1193350000 2 C2_0 C 1.1815093933 0.9944641919 0.2724788637 C3 0.4659746000 2 H0_0 H 1.3548894660 0.8882686270 0.3271811168 H 0.3325750000 0 C0_0 C 1.2400649071 0.8215013678 0.4317479737 C2 0.5043514000 1 H1_0 H 0.4917042740 1.1636717250 0.5079031887 H 0.0677642000 0 H2_0 H 0.8968967426 1.1860635433 0.5403973800 H 0.0677642000 0 H3_0 H 0.6457048713 1.0870327478 0.5670534360 H 0.0677642000 0 H8_0 H 0.9557461511 0.9223095861 0.5320885924 H 0.1201610000 0 C3_0 C 1.3056137101 0.9428640155 0.2199647330 C3 -0.3694294000 2 C7_0 C 1.0149402209 1.0851943206 0.2619436844 C3 -0.1393062000 2 N2_0 N 1.3532965408 0.7420140286 0.4264823740 N -0.4826460000 1 N1_0 N 1.4821666039 0.8505692954 0.2237375729 N 0.6580224000 2 C4_0 C 1.2615077193 0.9823129606 0.1614331321 C3 -0.0094750000 2 C6_0 C 0.9749119697 1.1225027819 0.2038375210 C3 -0.1201610000 2 H7_0 H 0.9158170111 1.1278045906 0.2998669668 H 0.1201610000 0 O0_0 O 1.5550547987 0.8158278030 0.2757465328 O1 -0.3770620000 2 O1_0 O 1.5647074618 0.8061780052 0.1763089149 O1 -0.3770620000 2 C5_0 C 1.0990820238 1.0714526077 0.1529590929 C3 -0.1201610000 2 H4_0 H 1.3636633821 0.9401667511 0.1236269169 H 0.1201610000 0 H6_0 H 0.8424263257 1.1923026330 0.1977647113 H 0.1201610000 0 H5_0 H 1.0690983150 1.1031813936 0.1078565850 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1453 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3501054521 _cell_length_b 18.7751913640 _cell_length_c 7.9509367849 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.9891273489 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2281829937 0.9765355465 0.2636486320 S2 -0.0456008000 3 C8_0 C -0.3984175946 1.0198924559 0.2126400218 C3 0.4517458000 2 C11_0 C -0.3375194617 0.9087933316 0.3700704517 C3 0.0995224000 2 N0_0 N -0.4051551276 1.0824393010 0.1245392740 N -0.5066723000 2 C9_0 C -0.5366842870 0.9819190012 0.2768429522 C3 -0.4854364000 2 C1_0 C -0.2495404911 0.8493411718 0.4442066851 C4 -0.1639421000 3 C10_0 C -0.4995259432 0.9192147244 0.3667846851 C3 -0.1193350000 2 C2_0 C -0.2866616606 1.1268910837 0.0534578373 C3 0.4659746000 2 H0_0 H -0.5183602887 1.1004105962 0.1019141871 H 0.3325750000 0 C0_0 C -0.6927843787 1.0057063314 0.2531455213 C2 0.5043514000 1 H1_0 H -0.1302024432 0.8663242381 0.4747625751 H 0.0677642000 0 H2_0 H -0.2337859899 0.8042895571 0.3556053291 H 0.0677642000 0 H3_0 H -0.3175455040 0.8297273085 0.5605283950 H 0.0677642000 0 H8_0 H -0.5910352310 0.8833391730 0.4261494940 H 0.1201610000 0 C3_0 C -0.3271756466 1.1860778345 -0.0483014698 C3 -0.3694294000 2 C7_0 C -0.1216721866 1.1178240144 0.0738608641 C3 -0.1393062000 2 N2_0 N -0.8200536179 1.0273027352 0.2290657051 N -0.4826460000 1 N1_0 N -0.4886881778 1.2006683827 -0.0833126993 N 0.6580224000 2 C4_0 C -0.2074302204 1.2325160981 -0.1213615953 C3 -0.0094750000 2 C6_0 C -0.0058072328 1.1643509747 0.0011464458 C3 -0.1201610000 2 H7_0 H -0.0808060974 1.0741298504 0.1483511059 H 0.1201610000 0 O0_0 O -0.6037939653 1.1657332841 -0.0065309181 O1 -0.3770620000 2 O1_0 O -0.5130631517 1.2470489698 -0.1903006133 O1 -0.3770620000 2 C5_0 C -0.0478771282 1.2224211979 -0.0967297014 C3 -0.1201610000 2 H4_0 H -0.2448876632 1.2764387068 -0.1972346024 H 0.1201610000 0 H6_0 H 0.1197949051 1.1553550017 0.0207727942 H 0.1201610000 0 H5_0 H 0.0437417881 1.2590346591 -0.1528414048 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1454 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.7322672957 _cell_length_b 14.0984136447 _cell_length_c 10.0852378044 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.9998795309 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8726083587 0.8135841640 0.2490818764 S2 -0.0456008000 3 C8_0 C -0.8093178160 0.6980647728 0.2238167378 C3 0.4517458000 2 C11_0 C -0.9922390174 0.7842691771 0.3920068309 C3 0.0995224000 2 N0_0 N -0.7129950187 0.6652373270 0.1177693748 N -0.5066723000 2 C9_0 C -0.8824906158 0.6389419813 0.3230636315 C3 -0.4854364000 2 C1_0 C -1.0831439303 0.8589327951 0.4693762000 C4 -0.1639421000 3 C10_0 C -0.9864594907 0.6891035019 0.4171328011 C3 -0.1193350000 2 C2_0 C -0.6126255977 0.7112917088 0.0258132859 C3 0.4659746000 2 H0_0 H -0.7155001575 0.5932036693 0.0981570152 H 0.3325750000 0 C0_0 C -0.8546397865 0.5407240450 0.3305311314 C2 0.5043514000 1 H1_0 H -1.1627294769 0.8950549569 0.4088906396 H 0.0677642000 0 H2_0 H -1.0088054397 0.9134875836 0.5072363209 H 0.0677642000 0 H3_0 H -1.1514406492 0.8264051278 0.5549137511 H 0.0677642000 0 H8_0 H -1.0529066766 0.6546363306 0.5010769255 H 0.1201610000 0 C3_0 C -0.5384439604 0.6608254488 -0.0865895971 C3 -0.3694294000 2 C7_0 C -0.5751406409 0.8082559890 0.0359276184 C3 -0.1393062000 2 N2_0 N -0.8325499800 0.4590033309 0.3380129399 N -0.4826460000 1 N1_0 N -0.5774336712 0.5648944582 -0.1159119922 N 0.6580224000 2 C4_0 C -0.4279581688 0.7053793780 -0.1774431884 C3 -0.0094750000 2 C6_0 C -0.4681341019 0.8512913183 -0.0557397640 C3 -0.1201610000 2 H7_0 H -0.6270702839 0.8499639874 0.1194547365 H 0.1201610000 0 O0_0 O -0.6648491399 0.5181723292 -0.0311802884 O1 -0.3770620000 2 O1_0 O -0.5277989438 0.5294151651 -0.2250997654 O1 -0.3770620000 2 C5_0 C -0.3927693413 0.8000473552 -0.1628081616 C3 -0.1201610000 2 H4_0 H -0.3712650543 0.6627126522 -0.2580933151 H 0.1201610000 0 H6_0 H -0.4407167171 0.9258822840 -0.0428835737 H 0.1201610000 0 H5_0 H -0.3083209131 0.8349104544 -0.2335558632 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1455 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 79.3082874739 _cell_length_b 3.8685173229 _cell_length_c 15.7178822300 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.9704222990 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3306313426 1.1806023008 0.3872298858 S2 -0.0456008000 3 C8_0 C 0.3242595944 1.1643684986 0.2867756731 C3 0.4517458000 2 C11_0 C 0.3502797294 1.3593905608 0.3476451169 C3 0.0995224000 2 N0_0 N 0.3091512717 1.0418201275 0.2661004574 N -0.5066723000 2 C9_0 C 0.3369898780 1.3013221274 0.2247697333 C3 -0.4854364000 2 C1_0 C 0.3629661391 1.4393316977 0.4064503125 C4 -0.1639421000 3 C10_0 C 0.3516619485 1.4099922277 0.2608222790 C3 -0.1193350000 2 C2_0 C 0.2953277317 0.8918758509 0.3143426898 C3 0.4659746000 2 H0_0 H 0.3074918127 1.0541787440 0.2017442682 H 0.3325750000 0 C0_0 C 0.3350854971 1.3258736953 0.1373103142 C2 0.5043514000 1 H1_0 H 0.3672411239 1.2047841361 0.4367169346 H 0.0677642000 0 H2_0 H 0.3574821073 1.6118092079 0.4585878302 H 0.0677642000 0 H3_0 H 0.3742189510 1.5625728375 0.3703409704 H 0.0677642000 0 H8_0 H 0.3628713812 1.5215000836 0.2229762324 H 0.1201610000 0 C3_0 C 0.2812850789 0.7748701633 0.2732800631 C3 -0.3694294000 2 C7_0 C 0.2939712860 0.8431207873 0.4040935825 C3 -0.1393062000 2 N2_0 N 0.3332311445 1.3442199119 0.0647861656 N -0.4826460000 1 N1_0 N 0.2810762732 0.8025223017 0.1822981046 N 0.6580224000 2 C4_0 C 0.2668968675 0.6242107516 0.3215246150 C3 -0.0094750000 2 C6_0 C 0.2796654337 0.6938833848 0.4503245166 C3 -0.1201610000 2 H7_0 H 0.3041690199 0.9257630757 0.4390320577 H 0.1201610000 0 O0_0 O 0.2688585905 0.6789325064 0.1503812055 O1 -0.3770620000 2 O1_0 O 0.2932977501 0.9523604004 0.1359088634 O1 -0.3770620000 2 C5_0 C 0.2659585857 0.5845707566 0.4093022064 C3 -0.1201610000 2 H4_0 H 0.2565618530 0.5391759306 0.2879503003 H 0.1201610000 0 H6_0 H 0.2791849311 0.6620715786 0.5195067217 H 0.1201610000 0 H5_0 H 0.2546901540 0.4676315203 0.4454408697 H 0.1201610000 0 H8_1 H 0.3838932465 0.9931000221 0.2654880614 H 0.1201610000 0 C10_1 C 0.3949645894 1.1125166900 0.2282981542 C3 -0.1193350000 2 C9_1 C 0.4096782335 1.2167935573 0.2647073536 C3 -0.4854364000 2 C11_1 C 0.3961621781 1.1768853207 0.1420996111 C3 0.0995224000 2 C0_1 C 0.4118123142 1.1719353682 0.3514232638 C2 0.5043514000 1 C8_1 C 0.4222333171 1.3652012804 0.2036394971 C3 0.4517458000 2 S0_1 S 0.4156394490 1.3644597571 0.1035788642 S2 -0.0456008000 3 C1_1 C 0.3834841713 1.1039075403 0.0827618551 C4 -0.1639421000 3 N2_1 N 0.4138026320 1.1332528186 0.4232938293 N -0.4826460000 1 N0_1 N 0.4374485488 1.4823366254 0.2241997234 N -0.5066723000 2 H1_1 H 0.3724934781 0.9667321858 0.1173429895 H 0.0677642000 0 H2_1 H 0.3787619867 1.3425358147 0.0563016760 H 0.0677642000 0 H3_1 H 0.3891609362 0.9461495284 0.0280030947 H 0.0677642000 0 C2_1 C 0.4509239767 1.6477812338 0.1768406548 C3 0.4659746000 2 H0_1 H 0.4396264599 1.4480939709 0.2873463528 H 0.3325750000 0 C3_1 C 0.4654141319 1.7462260399 0.2167959770 C3 -0.3694294000 2 C7_1 C 0.4514570224 1.7300325830 0.0889410909 C3 -0.1393062000 2 N1_1 N 0.4665883817 1.6781446581 0.3057201328 N 0.6580224000 2 C4_1 C 0.4793517151 1.9154806111 0.1694169956 C3 -0.0094750000 2 C6_1 C 0.4653078440 1.8975631891 0.0435073940 C3 -0.1201610000 2 H7_1 H 0.4408964837 1.6619475324 0.0549385613 H 0.1201610000 0 O0_1 O 0.4545989265 1.5167259559 0.3510187774 O1 -0.3770620000 2 O1_1 O 0.4793203279 1.7785048685 0.3369471242 O1 -0.3770620000 2 C5_1 C 0.4793811056 1.9916800320 0.0835713631 C3 -0.1201610000 2 H4_1 H 0.4901287315 1.9820158683 0.2019277390 H 0.1201610000 0 H6_1 H 0.4651971844 1.9557892230 -0.0242401488 H 0.1201610000 0 H5_1 H 0.4901315111 2.1279088847 0.0479820250 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1456 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 9.2946379178 _cell_length_b 14.2702783780 _cell_length_c 18.4718930265 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2482465444 0.9346263222 0.4999122561 S2 -0.0456008000 3 C8_0 C 0.1510479722 1.0142736484 0.5506080257 C3 0.4517458000 2 C11_0 C 0.3269333733 1.0218282808 0.4470670518 C3 0.0995224000 2 N0_0 N 0.0560150616 0.9962782122 0.6053284931 N -0.5066723000 2 C9_0 C 0.1793018159 1.1058359017 0.5262157214 C3 -0.4854364000 2 C1_0 C 0.4331912937 0.9977172596 0.3895079193 C4 -0.1639421000 3 C10_0 C 0.2796499400 1.1086173995 0.4676873623 C3 -0.1193350000 2 C2_0 C 0.0206356699 0.9164543018 0.6418182563 C3 0.4659746000 2 H0_0 H 0.0039032122 1.0539137508 0.6275594484 H 0.3325750000 0 C0_0 C 0.1118437155 1.1845277662 0.5573284225 C2 0.5043514000 1 H1_0 H 0.4710792461 1.0626521286 0.3641424948 H 0.0677642000 0 H2_0 H 0.3863676552 0.9522087392 0.3476640569 H 0.0677642000 0 H3_0 H 0.5274094386 0.9612107624 0.4118277925 H 0.0677642000 0 H8_0 H 0.3176982786 1.1729113443 0.4423945678 H 0.1201610000 0 C3_0 C -0.0790883334 0.9205008758 0.7010863239 C3 -0.3694294000 2 C7_0 C 0.0783764993 0.8276031533 0.6249538991 C3 -0.1393062000 2 N2_0 N 0.0542032012 1.2486725107 0.5843913888 N -0.4826460000 1 N1_0 N -0.1409675890 1.0067804045 0.7259507701 N 0.6580224000 2 C4_0 C -0.1197825531 0.8387241136 0.7382092263 C3 -0.0094750000 2 C6_0 C 0.0384747880 0.7481883583 0.6630614354 C3 -0.1201610000 2 H7_0 H 0.1579285204 0.8210321243 0.5821426360 H 0.1201610000 0 O0_0 O -0.1134025255 1.0824735251 0.6925204473 O1 -0.3770620000 2 O1_0 O -0.2215054202 1.0065432898 0.7800220115 O1 -0.3770620000 2 C5_0 C -0.0628247406 0.7527455020 0.7194293832 C3 -0.1201610000 2 H4_0 H -0.1962018784 0.8453371565 0.7824452269 H 0.1201610000 0 H6_0 H 0.0886597619 0.6814563896 0.6493555501 H 0.1201610000 0 H5_0 H -0.0945540649 0.6900614990 0.7489207529 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1457 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9933773610 _cell_length_b 4.7051599253 _cell_length_c 21.2621762020 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.1176337515 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9026260573 0.1238746294 0.5811721046 S2 -0.0456008000 3 C8_0 C -0.8006252488 -0.0799444709 0.6109072957 C3 0.4517458000 2 C11_0 C -0.8116021141 0.2338108762 0.5160469348 C3 0.0995224000 2 N0_0 N -0.8248232697 -0.2342442591 0.6662502068 N -0.5066723000 2 C9_0 C -0.6996968856 -0.0619199182 0.5708384218 C3 -0.4854364000 2 C1_0 C -0.8499312751 0.4299162627 0.4678390306 C4 -0.1639421000 3 C10_0 C -0.7067897940 0.1203124777 0.5175203386 C3 -0.1193350000 2 C2_0 C -0.7666716102 -0.2253283903 0.7182583273 C3 0.4659746000 2 H0_0 H -0.8987776259 -0.3463959665 0.6730448334 H 0.3325750000 0 C0_0 C -0.6032452330 -0.2207615257 0.5802374037 C2 0.5043514000 1 H1_0 H -0.8778693215 0.6356101772 0.4886999275 H 0.0677642000 0 H2_0 H -0.9192649056 0.3394124438 0.4449315211 H 0.0677642000 0 H3_0 H -0.7803703383 0.4715485140 0.4306431523 H 0.0677642000 0 H8_0 H -0.6359857179 0.1651973625 0.4818509672 H 0.1201610000 0 C3_0 C -0.7968825705 -0.3999017508 0.7726947876 C3 -0.3694294000 2 C7_0 C -0.6763831536 -0.0345694441 0.7215297816 C3 -0.1393062000 2 N2_0 N -0.5234148482 -0.3538750528 0.5876218486 N -0.4826460000 1 N1_0 N -0.8873605666 -0.6014833411 0.7759548058 N 0.6580224000 2 C4_0 C -0.7377247600 -0.3845010316 0.8257440956 C3 -0.0094750000 2 C6_0 C -0.6191835289 -0.0226580668 0.7742432300 C3 -0.1201610000 2 H7_0 H -0.6532405503 0.1093424188 0.6820350617 H 0.1201610000 0 O0_0 O -0.9340722240 -0.6492338751 0.7272716901 O1 -0.3770620000 2 O1_0 O -0.9167818998 -0.7254521610 0.8273622976 O1 -0.3770620000 2 C5_0 C -0.6483339298 -0.2004417361 0.8267955369 C3 -0.1201610000 2 H4_0 H -0.7643465017 -0.5241629757 0.8654349708 H 0.1201610000 0 H6_0 H -0.5508972184 0.1296991697 0.7751658535 H 0.1201610000 0 H5_0 H -0.6016176256 -0.1887377159 0.8675665266 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1458 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.0451117783 _cell_length_b 8.0831337577 _cell_length_c 14.1286490258 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.8561742611 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3646219105 0.0160915895 0.9278050561 S2 -0.0456008000 3 C8_0 C -0.4075274444 -0.1900458299 0.9134776254 C3 0.4517458000 2 C11_0 C -0.2115778718 -0.0295136677 1.0000650487 C3 0.0995224000 2 N0_0 N -0.5217337005 -0.2540521581 0.8601543141 N -0.5066723000 2 C9_0 C -0.3064169984 -0.2902321572 0.9656402359 C3 -0.4854364000 2 C1_0 C -0.1182627413 0.1054436238 1.0384271886 C4 -0.1639421000 3 C10_0 C -0.1961626480 -0.1965764990 1.0137088704 C3 -0.1193350000 2 C2_0 C -0.6333946592 -0.1810036429 0.8098808878 C3 0.4659746000 2 H0_0 H -0.5304502679 -0.3818252374 0.8603395808 H 0.3325750000 0 C0_0 C -0.3162413412 -0.4634577994 0.9700256286 C2 0.5043514000 1 H1_0 H -0.1531739779 0.1938483825 1.0832796702 H 0.0677642000 0 H2_0 H -0.0997165924 0.1768394177 0.9779105612 H 0.0677642000 0 H3_0 H -0.0287446017 0.0536750182 1.0844248198 H 0.0677642000 0 H8_0 H -0.1086335078 -0.2536757006 1.0573055803 H 0.1201610000 0 C3_0 C -0.7434608500 -0.2811700244 0.7685463995 C3 -0.3694294000 2 C7_0 C -0.6491772146 -0.0079400304 0.7972269216 C3 -0.1393062000 2 N2_0 N -0.3270414238 -0.6073566580 0.9731380524 N -0.4826460000 1 N1_0 N -0.7422832540 -0.4574884219 0.7768991675 N 0.6580224000 2 C4_0 C -0.8602999538 -0.2078070472 0.7192184536 C3 -0.0094750000 2 C6_0 C -0.7648328830 0.0613407078 0.7479693499 C3 -0.1201610000 2 H7_0 H -0.5697589875 0.0748266379 0.8273711076 H 0.1201610000 0 O0_0 O -0.6387283108 -0.5324268815 0.8141953396 O1 -0.3770620000 2 O1_0 O -0.8440593686 -0.5354469874 0.7462271568 O1 -0.3770620000 2 C5_0 C -0.8716735464 -0.0384205457 0.7082164319 C3 -0.1201610000 2 H4_0 H -0.9410588162 -0.2897049158 0.6921999242 H 0.1201610000 0 H6_0 H -0.7726806617 0.1955530422 0.7417955885 H 0.1201610000 0 H5_0 H -0.9629974473 0.0169858933 0.6710785936 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1459 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.8661287002 _cell_length_b 20.5961242311 _cell_length_c 7.4094276256 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.4371881258 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3076285260 0.0007312527 0.1991059704 S2 -0.0456008000 3 C8_0 C -0.1574722002 0.0189992916 0.4138368573 C3 0.4517458000 2 C11_0 C -0.1876373851 -0.0802645883 0.2192844019 C3 0.0995224000 2 N0_0 N -0.2083163868 0.0768445690 0.5032111724 N -0.5066723000 2 C9_0 C -0.0130904627 -0.0359041531 0.4957958882 C3 -0.4854364000 2 C1_0 C -0.2520070351 -0.1273150229 0.0700779895 C4 -0.1639421000 3 C10_0 C -0.0357175656 -0.0921379143 0.3835629245 C3 -0.1193350000 2 C2_0 C -0.2592052220 0.1377507003 0.4327659824 C3 0.4659746000 2 H0_0 H -0.2541734426 0.0748431715 0.6403042227 H 0.3325750000 0 C0_0 C 0.1451292648 -0.0339913585 0.6676357016 C2 0.5043514000 1 H1_0 H -0.1280334833 -0.1115722765 -0.0552877428 H 0.0677642000 0 H2_0 H -0.5298115055 -0.1320100217 0.0412926916 H 0.0677642000 0 H3_0 H -0.1530874470 -0.1752055320 0.1090626661 H 0.0677642000 0 H8_0 H 0.0641419849 -0.1394627324 0.4231612930 H 0.1201610000 0 C3_0 C -0.4108087908 0.1881459058 0.5389647229 C3 -0.3694294000 2 C7_0 C -0.1628721898 0.1538697006 0.2546887991 C3 -0.1393062000 2 N2_0 N 0.2839377927 -0.0316920662 0.8085807792 N -0.4826460000 1 N1_0 N -0.5318962115 0.1768766401 0.7189883747 N 0.6580224000 2 C4_0 C -0.4564175089 0.2508194723 0.4679750709 C3 -0.0094750000 2 C6_0 C -0.2078894672 0.2159804833 0.1876817997 C3 -0.1201610000 2 H7_0 H -0.0407454604 0.1173132246 0.1702633990 H 0.1201610000 0 O0_0 O -0.4459104804 0.1253619644 0.8000414689 O1 -0.3770620000 2 O1_0 O -0.7228069887 0.2183164682 0.7906489126 O1 -0.3770620000 2 C5_0 C -0.3548578914 0.2651348606 0.2942413303 C3 -0.1201610000 2 H4_0 H -0.5739590223 0.2872343419 0.5543380243 H 0.1201610000 0 H6_0 H -0.1207123820 0.2262141266 0.0511874972 H 0.1201610000 0 H5_0 H -0.3879800619 0.3140947132 0.2413124729 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1460 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 6.9295001320 _cell_length_b 8.3549430742 _cell_length_c 10.7119266076 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.8863456476 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6625361529 0.0123527951 -0.6729976487 S2 -0.0456008000 3 C8_0 C -0.7042976380 -0.1619148137 -0.5896196409 C3 0.4517458000 2 C11_0 C -0.5974532450 -0.0903360691 -0.8092715841 C3 0.0995224000 2 N0_0 N -0.7653361310 -0.1762018052 -0.4672866373 N -0.5066723000 2 C9_0 C -0.6675521199 -0.2953327176 -0.6666225664 C3 -0.4854364000 2 C1_0 C -0.5378406469 -0.0012654220 -0.9249211194 C4 -0.1639421000 3 C10_0 C -0.6084199358 -0.2520149742 -0.7909275659 C3 -0.1193350000 2 C2_0 C -0.8097700680 -0.0654595870 -0.3767345242 C3 0.4659746000 2 H0_0 H -0.7810313399 -0.2917170702 -0.4327814890 H 0.3325750000 0 C0_0 C -0.6880718862 -0.4537397674 -0.6234003509 C2 0.5043514000 1 H1_0 H -0.5190065874 -0.0861097663 -1.0027314174 H 0.0677642000 0 H2_0 H -0.3996370529 0.0615653376 -0.9147140342 H 0.0677642000 0 H3_0 H -0.6474064255 0.0870111373 -0.9508548660 H 0.0677642000 0 H8_0 H -0.5744678556 -0.3395282588 -0.8634579097 H 0.1201610000 0 C3_0 C -0.8703351610 -0.1166664233 -0.2531827653 C3 -0.3694294000 2 C7_0 C -0.8007567219 0.1013023449 -0.3978321488 C3 -0.1393062000 2 N2_0 N -0.7057253886 -0.5847281554 -0.5855996113 N -0.4826460000 1 N1_0 N -0.8915817646 -0.2816685346 -0.2202548555 N 0.6580224000 2 C4_0 C -0.9149011778 -0.0039219700 -0.1587161758 C3 -0.0094750000 2 C6_0 C -0.8446561359 0.2097632756 -0.3034888969 C3 -0.1201610000 2 H7_0 H -0.7581366544 0.1492593601 -0.4891204248 H 0.1201610000 0 O0_0 O -0.9536046103 -0.3196336749 -0.1130958850 O1 -0.3770620000 2 O1_0 O -0.8462836407 -0.3883533444 -0.3004554040 O1 -0.3770620000 2 C5_0 C -0.9010286373 0.1579911406 -0.1826620625 C3 -0.1201610000 2 H4_0 H -0.9608228647 -0.0478860598 -0.0668213988 H 0.1201610000 0 H6_0 H -0.8349522255 0.3373424044 -0.3236935896 H 0.1201610000 0 H5_0 H -0.9363092155 0.2439937389 -0.1090213941 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1461 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.2495072191 _cell_length_b 8.3985659092 _cell_length_c 17.1180141532 _cell_angle_alpha 90.0000000000 _cell_angle_beta 46.8356402734 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6364359405 1.0812933686 -0.1374665333 S2 -0.0456008000 3 C8_0 C 0.6702381291 1.2500223740 -0.1220466354 C3 0.4517458000 2 C11_0 C 0.5651842824 1.1848889665 -0.1234876207 C3 0.0995224000 2 N0_0 N 0.7314070343 1.2597627816 -0.1267732069 N -0.5066723000 2 C9_0 C 0.6272552988 1.3834196822 -0.1076757551 C3 -0.4854364000 2 C1_0 C 0.5135570615 1.0995229573 -0.1322155445 C4 -0.1639421000 3 C10_0 C 0.5677138656 1.3436028804 -0.1080739170 C3 -0.1193350000 2 C2_0 C 0.7736195581 1.1449282270 -0.1274974047 C3 0.4659746000 2 H0_0 H 0.7505874075 1.3728397589 -0.1293797926 H 0.3325750000 0 C0_0 C 0.6432659551 1.5399001532 -0.0976655240 C2 0.5043514000 1 H1_0 H 0.5392502683 1.0992870552 -0.2150799714 H 0.0677642000 0 H2_0 H 0.4554046963 1.1565851229 -0.0806943934 H 0.0677642000 0 H3_0 H 0.5041756890 0.9746833374 -0.1070654171 H 0.0677642000 0 H8_0 H 0.5289818202 1.4317297594 -0.0984601250 H 0.1201610000 0 C3_0 C 0.8364742061 1.1890640593 -0.1339476542 C3 -0.3694294000 2 C7_0 C 0.7574797104 0.9805477641 -0.1193604195 C3 -0.1393062000 2 N2_0 N 0.6567813363 1.6704891879 -0.0901716462 N -0.4826460000 1 N1_0 N 0.8559110197 1.3515455308 -0.1353553636 N 0.6580224000 2 C4_0 C 0.8808490106 1.0723557863 -0.1357662221 C3 -0.0094750000 2 C6_0 C 0.8014114549 0.8679948069 -0.1204608106 C3 -0.1201610000 2 H7_0 H 0.7088044073 0.9380731724 -0.1097996838 H 0.1201610000 0 O0_0 O 0.9079711271 1.3824628331 -0.1347860110 O1 -0.3770620000 2 O1_0 O 0.8190402989 1.4618653073 -0.1364097921 O1 -0.3770620000 2 C5_0 C 0.8641943985 0.9127485927 -0.1298578069 C3 -0.1201610000 2 H4_0 H 0.9276983556 1.1133418524 -0.1407998175 H 0.1201610000 0 H6_0 H 0.7864781515 0.7426951599 -0.1135645540 H 0.1201610000 0 H5_0 H 0.8980522823 0.8227464525 -0.1301899738 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1462 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.2867066650 _cell_length_b 13.8146542514 _cell_length_c 22.3196882476 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.5044332989 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9045366216 0.1731266154 -0.4182725989 S2 -0.0456008000 3 C8_0 C -0.7568933170 0.1428203367 -0.4575937305 C3 0.4517458000 2 C11_0 C -0.7551323747 0.2019433663 -0.3508685626 C3 0.0995224000 2 N0_0 N -0.7843624970 0.1122406231 -0.5176708019 N -0.5066723000 2 C9_0 C -0.5960736239 0.1560730636 -0.4190731946 C3 -0.4854364000 2 C1_0 C -0.8082645568 0.2339856635 -0.2947442822 C4 -0.1639421000 3 C10_0 C -0.5979229674 0.1890984969 -0.3586138283 C3 -0.1193350000 2 C2_0 C -0.9280662262 0.0940982890 -0.5622201357 C3 0.4659746000 2 H0_0 H -0.6799124489 0.1009092229 -0.5342618505 H 0.3325750000 0 C0_0 C -0.4515375586 0.1413996245 -0.4402242987 C2 0.5043514000 1 H1_0 H -0.8404057755 0.1721520989 -0.2687947086 H 0.0677642000 0 H2_0 H -0.9171005607 0.2821964891 -0.3068424769 H 0.0677642000 0 H3_0 H -0.7070175045 0.2744193730 -0.2636283816 H 0.0677642000 0 H8_0 H -0.4845203189 0.2024670462 -0.3226733782 H 0.1201610000 0 C3_0 C -0.9208654831 0.0597478384 -0.6221875046 C3 -0.3694294000 2 C7_0 C -1.0883128760 0.1071882095 -0.5523723541 C3 -0.1393062000 2 N2_0 N -0.3338500014 0.1296740875 -0.4594645471 N -0.4826460000 1 N1_0 N -0.7666297637 0.0424485532 -0.6383796360 N 0.6580224000 2 C4_0 C -1.0676324716 0.0423364239 -0.6684152003 C3 -0.0094750000 2 C6_0 C -1.2313704465 0.0904496825 -0.5987537877 C3 -0.1201610000 2 H7_0 H -1.1046495192 0.1310643613 -0.5078658930 H 0.1201610000 0 O0_0 O -0.7668178079 0.0003035614 -0.6879372059 O1 -0.3770620000 2 O1_0 O -0.6321895579 0.0714261965 -0.6022801375 O1 -0.3770620000 2 C5_0 C -1.2223722544 0.0585411171 -0.6575720807 C3 -0.1201610000 2 H4_0 H -1.0571951294 0.0161507932 -0.7131516461 H 0.1201610000 0 H6_0 H -1.3519868384 0.1013949858 -0.5886747794 H 0.1201610000 0 H5_0 H -1.3350428640 0.0447617311 -0.6939163703 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1463 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4120620793 _cell_length_b 6.3698398173 _cell_length_c 23.7568057223 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.7840160574 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8275686861 0.2510291316 0.4345963430 S2 -0.0456008000 3 C8_0 C -0.6210325252 0.2527485234 0.3932336132 C3 0.4517458000 2 C11_0 C -0.7818493533 0.2498591036 0.5011656989 C3 0.0995224000 2 N0_0 N -0.5585917554 0.2538237717 0.3330484819 N -0.5066723000 2 C9_0 C -0.5195983510 0.2519609091 0.4309627533 C3 -0.4854364000 2 C1_0 C -0.9213806392 0.2483996927 0.5573434004 C4 -0.1639421000 3 C10_0 C -0.6132533465 0.2504403603 0.4919673837 C3 -0.1193350000 2 C2_0 C -0.6354823630 0.2542542146 0.2895159287 C3 0.4659746000 2 H0_0 H -0.4300451132 0.2539736431 0.3152281162 H 0.3325750000 0 C0_0 C -0.3445251107 0.2527043914 0.4099184074 C2 0.5043514000 1 H1_0 H -1.0432765132 0.2488939538 0.5494023475 H 0.0677642000 0 H2_0 H -0.9163266936 0.3876697741 0.5840833284 H 0.0677642000 0 H3_0 H -0.9160863075 0.1072442922 0.5833489048 H 0.0677642000 0 H8_0 H -0.5548376375 0.2496858635 0.5271551516 H 0.1201610000 0 C3_0 C -0.5378661666 0.2540200735 0.2286402153 C3 -0.3694294000 2 C7_0 C -0.8100359357 0.2548844422 0.3011719755 C3 -0.1393062000 2 N2_0 N -0.1989404922 0.2533964457 0.3916566274 N -0.4826460000 1 N1_0 N -0.3591289113 0.2537335777 0.2102387626 N 0.6580224000 2 C4_0 C -0.6150916547 0.2542448303 0.1835759265 C3 -0.0094750000 2 C6_0 C -0.8832504690 0.2552210337 0.2561762672 C3 -0.1201610000 2 H7_0 H -0.8924149385 0.2553996201 0.3460607194 H 0.1201610000 0 O0_0 O -0.2819318593 0.2530675793 0.1567034319 O1 -0.3770620000 2 O1_0 O -0.2831596066 0.2542157933 0.2490486190 O1 -0.3770620000 2 C5_0 C -0.7861916347 0.2549461286 0.1968664474 C3 -0.1201610000 2 H4_0 H -0.5343531652 0.2540425515 0.1383664846 H 0.1201610000 0 H6_0 H -1.0184813344 0.2558046318 0.2672296046 H 0.1201610000 0 H5_0 H -0.8457013623 0.2553941827 0.1620307338 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1464 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 39.1147453520 _cell_length_b 3.9388615120 _cell_length_c 15.6592338112 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.6410570725 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4114018694 0.9519046405 -0.4087700226 S2 -0.0456008000 3 C8_0 C -0.4000275011 1.0512616140 -0.5159645199 C3 0.4517458000 2 C11_0 C -0.4522791571 0.8152585331 -0.4256330597 C3 0.0995224000 2 N0_0 N -0.3696254075 1.1910069391 -0.5532930230 N -0.5066723000 2 C9_0 C -0.4270889208 0.9717036626 -0.5635249626 C3 -0.4854364000 2 C1_0 C -0.4775390275 0.7001046134 -0.3519117998 C4 -0.1639421000 3 C10_0 C -0.4565207897 0.8389154352 -0.5108297410 C3 -0.1193350000 2 C2_0 C -0.3416448436 1.3185464886 -0.5191860152 C3 0.4659746000 2 H0_0 H -0.3670932416 1.2283660942 -0.6195345276 H 0.3325750000 0 C0_0 C -0.4252032001 1.0335746449 -0.6524996469 C2 0.5043514000 1 H1_0 H -0.5020093120 0.6325172221 -0.3748088667 H 0.0677642000 0 H2_0 H -0.4828343487 0.9004378262 -0.3031165636 H 0.0677642000 0 H3_0 H -0.4677702986 0.4810302432 -0.3191073582 H 0.0677642000 0 H8_0 H -0.4802402064 0.7689348700 -0.5357825780 H 0.1201610000 0 C3_0 C -0.3140544516 1.4760178427 -0.5746552355 C3 -0.3694294000 2 C7_0 C -0.3382581279 1.3068516056 -0.4304908626 C3 -0.1393062000 2 N2_0 N -0.4232587335 1.0904335050 -0.7264069941 N -0.4826460000 1 N1_0 N -0.3150578556 1.5215309315 -0.6653388023 N 0.6580224000 2 C4_0 C -0.2848131948 1.6023521517 -0.5414324929 C3 -0.0094750000 2 C6_0 C -0.3093913882 1.4349353360 -0.3990066638 C3 -0.1201610000 2 H7_0 H -0.3584135046 1.1948510874 -0.3848849181 H 0.1201610000 0 O0_0 O -0.2915191072 1.6819814243 -0.7085666423 O1 -0.3770620000 2 O1_0 O -0.3400630195 1.3988111442 -0.6997243245 O1 -0.3770620000 2 C5_0 C -0.2822682286 1.5807798614 -0.4544062121 C3 -0.1201610000 2 H4_0 H -0.2646173715 1.7192204974 -0.5860432507 H 0.1201610000 0 H6_0 H -0.3081696920 1.4223489963 -0.3299860680 H 0.1201610000 0 H5_0 H -0.2596597136 1.6802884005 -0.4289645799 H 0.1201610000 0 H8_1 H -0.2278302575 1.1529715466 -0.4084337553 H 0.1201610000 0 C10_1 C -0.2036257084 1.0908780233 -0.3848042914 C3 -0.1193350000 2 C9_1 C -0.1756172424 0.9285299459 -0.4367392662 C3 -0.4854364000 2 C11_1 C -0.1970853549 1.1617668806 -0.3029530507 C3 0.0995224000 2 C0_1 C -0.1776304078 0.8051447295 -0.5203232378 C2 0.5043514000 1 C8_1 C -0.1469786280 0.8793170179 -0.3925109610 C3 0.4517458000 2 S0_1 S -0.1556874692 1.0340968596 -0.2887292775 S2 -0.0456008000 3 C1_1 C -0.2201370474 1.3171464386 -0.2303502427 C4 -0.1639421000 3 N2_1 N -0.1801763975 0.6938199593 -0.5885969597 N -0.4826460000 1 N0_1 N -0.1170044417 0.7274300587 -0.4289595707 N -0.5066723000 2 H1_1 H -0.2276132060 1.1292565972 -0.1794899693 H 0.0677642000 0 H2_1 H -0.2434782424 1.4148100787 -0.2535953253 H 0.0677642000 0 H3_1 H -0.2074037372 1.5252518070 -0.2000068947 H 0.0677642000 0 C2_1 C -0.0886697567 0.6171710707 -0.3935658147 C3 0.4659746000 2 H0_1 H -0.1152007521 0.6657200873 -0.4937612554 H 0.3325750000 0 C3_1 C -0.0612258466 0.4433893007 -0.4457176891 C3 -0.3694294000 2 C7_1 C -0.0847789403 0.6612898929 -0.3058227758 C3 -0.1393062000 2 N1_1 N -0.0627711556 0.3586893165 -0.5343316641 N 0.6580224000 2 C4_1 C -0.0316752097 0.3368551732 -0.4106423539 C3 -0.0094750000 2 C6_1 C -0.0556797584 0.5505426553 -0.2722873061 C3 -0.1201610000 2 H7_1 H -0.1048811824 0.7844290093 -0.2623553113 H 0.1201610000 0 O0_1 O -0.0395503471 0.1793918174 -0.5733330908 O1 -0.3770620000 2 O1_1 O -0.0877665106 0.4653131382 -0.5712059992 O1 -0.3770620000 2 C5_1 C -0.0286113921 0.3914038849 -0.3248904851 C3 -0.1201610000 2 H4_1 H -0.0115282042 0.2070796838 -0.4524697502 H 0.1201610000 0 H6_1 H -0.0543176429 0.5850731017 -0.2037609754 H 0.1201610000 0 H5_1 H -0.0055640488 0.3080250936 -0.2987333891 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1465 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.3412411544 _cell_length_b 8.7939508969 _cell_length_c 9.8648312344 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.9830660449 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8073557746 0.0151526301 -0.4694877730 S2 -0.0456008000 3 C8_0 C -0.7913085497 0.2024293089 -0.4191576404 C3 0.4517458000 2 C11_0 C -0.9370066638 -0.0400997891 -0.2990460381 C3 0.0995224000 2 N0_0 N -0.7096218606 0.3222666718 -0.5048070164 N -0.5066723000 2 C9_0 C -0.8845949228 0.2189330322 -0.2738991505 C3 -0.4854364000 2 C1_0 C -0.9882366903 -0.2023236992 -0.2639383474 C4 -0.1639421000 3 C10_0 C -0.9670658116 0.0807862813 -0.2079479661 C3 -0.1193350000 2 C2_0 C -0.6047612203 0.3279563901 -0.6448425108 C3 0.4659746000 2 H0_0 H -0.7357065733 0.4302151851 -0.4615255114 H 0.3325750000 0 C0_0 C -0.8927994492 0.3563582861 -0.1993084438 C2 0.5043514000 1 H1_0 H -0.8701462915 -0.2649477774 -0.2427549630 H 0.0677642000 0 H2_0 H -1.0240638404 -0.2628994501 -0.3497733933 H 0.0677642000 0 H3_0 H -1.1100467736 -0.2084973993 -0.1679289809 H 0.0677642000 0 H8_0 H -1.0390364214 0.0706190688 -0.0948721170 H 0.1201610000 0 C3_0 C -0.5619517562 0.4711110181 -0.7171800819 C3 -0.3694294000 2 C7_0 C -0.5360033905 0.1963286953 -0.7256332639 C3 -0.1393062000 2 N2_0 N -0.9010900455 0.4688340461 -0.1342042363 N -0.4826460000 1 N1_0 N -0.6228472265 0.6140553754 -0.6489165900 N 0.6580224000 2 C4_0 C -0.4585592335 0.4772940433 -0.8615280735 C3 -0.0094750000 2 C6_0 C -0.4363130456 0.2052167548 -0.8680449939 C3 -0.1201610000 2 H7_0 H -0.5567972986 0.0851837260 -0.6750660206 H 0.1201610000 0 O0_0 O -0.5976651986 0.7329807740 -0.7206449152 O1 -0.3770620000 2 O1_0 O -0.7014461221 0.6164093907 -0.5158915374 O1 -0.3770620000 2 C5_0 C -0.3975939013 0.3459408848 -0.9380399068 C3 -0.1201610000 2 H4_0 H -0.4275909190 0.5890603615 -0.9098845789 H 0.1201610000 0 H6_0 H -0.3830368931 0.1003860143 -0.9244177318 H 0.1201610000 0 H5_0 H -0.3185035933 0.3517836078 -1.0500189170 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1466 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1302346128 _cell_length_b 22.7715872982 _cell_length_c 13.2152862296 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.3067643607 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7415864971 -0.3962885273 -0.1389943585 S2 -0.0456008000 3 C8_0 C 0.5412736000 -0.3757204156 -0.1196000024 C3 0.4517458000 2 C11_0 C 0.6940268367 -0.4707198090 -0.1376355059 C3 0.0995224000 2 N0_0 N 0.4807548464 -0.3196425011 -0.1157847763 N -0.5066723000 2 C9_0 C 0.4421314493 -0.4256894512 -0.1095546221 C3 -0.4854364000 2 C1_0 C 0.8197737385 -0.5159073782 -0.1589126837 C4 -0.1639421000 3 C10_0 C 0.5315303850 -0.4790653205 -0.1204066714 C3 -0.1193350000 2 C2_0 C 0.5552968581 -0.2658877062 -0.1211808140 C3 0.4659746000 2 H0_0 H 0.3551325709 -0.3153073120 -0.1080559530 H 0.3325750000 0 C0_0 C 0.2721419295 -0.4232957374 -0.0946868434 C2 0.5043514000 1 H1_0 H 0.9282909132 -0.5129720275 -0.1056467927 H 0.0677642000 0 H2_0 H 0.8625172092 -0.5108116604 -0.2358952282 H 0.0677642000 0 H3_0 H 0.7647136962 -0.5596495227 -0.1526121690 H 0.0677642000 0 H8_0 H 0.4751884984 -0.5222720298 -0.1165726465 H 0.1201610000 0 C3_0 C 0.4591556510 -0.2131734924 -0.1158910901 C3 -0.3694294000 2 C7_0 C 0.7262342888 -0.2585859284 -0.1314415782 C3 -0.1393062000 2 N2_0 N 0.1302049254 -0.4219842521 -0.0836968592 N -0.4826460000 1 N1_0 N 0.2836375558 -0.2136978951 -0.1112259616 N 0.6580224000 2 C4_0 C 0.5347634927 -0.1577184094 -0.1166708555 C3 -0.0094750000 2 C6_0 C 0.7977582113 -0.2034735880 -0.1344233385 C3 -0.1201610000 2 H7_0 H 0.8060587490 -0.2966662965 -0.1357945664 H 0.1201610000 0 O0_0 O 0.2080000591 -0.2624018728 -0.1102635855 O1 -0.3770620000 2 O1_0 O 0.2070640947 -0.1662672275 -0.1091324530 O1 -0.3770620000 2 C5_0 C 0.7023208676 -0.1525089486 -0.1261136338 C3 -0.1201610000 2 H4_0 H 0.4571102130 -0.1194692981 -0.1085129422 H 0.1201610000 0 H6_0 H 0.9304353413 -0.2002157599 -0.1412188844 H 0.1201610000 0 H5_0 H 0.7594408640 -0.1092604266 -0.1266174333 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1467 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.6045038056 _cell_length_b 3.9588696070 _cell_length_c 17.5567777456 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.6132820416 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7819457841 0.2976446055 -0.7706486217 S2 -0.0456008000 3 C8_0 C -0.7973999412 0.2616616046 -0.8710232805 C3 0.4517458000 2 C11_0 C -0.8700812476 0.1047480384 -0.7676416259 C3 0.0995224000 2 N0_0 N -0.7486892612 0.3592633661 -0.9184767539 N -0.5066723000 2 C9_0 C -0.8684832575 0.0982427016 -0.9002139052 C3 -0.4854364000 2 C1_0 C -0.8932108643 0.0500174142 -0.6920368316 C4 -0.1639421000 3 C10_0 C -0.9091070885 0.0140137205 -0.8409176774 C3 -0.1193350000 2 C2_0 C -0.6793817536 0.5279123116 -0.9033603315 C3 0.4659746000 2 H0_0 H -0.7652831653 0.2922734531 -0.9768508061 H 0.3325750000 0 C0_0 C -0.8935071964 0.0097978715 -0.9793792860 C2 0.5043514000 1 H1_0 H -0.8515530364 -0.1104328551 -0.6522633476 H 0.0677642000 0 H2_0 H -0.9500353761 -0.0760837696 -0.7024757962 H 0.0677642000 0 H3_0 H -0.8973163138 0.2863701832 -0.6604140658 H 0.0677642000 0 H8_0 H -0.9655540835 -0.1101206399 -0.8535787509 H 0.1201610000 0 C3_0 C -0.6376870239 0.5826530828 -0.9640677490 C3 -0.3694294000 2 C7_0 C -0.6448896129 0.6586010243 -0.8287554568 C3 -0.1393062000 2 N2_0 N -0.9117396908 -0.0714787364 -1.0449304916 N -0.4826460000 1 N1_0 N -0.6658804976 0.4697286647 -1.0430433670 N 0.6580224000 2 C4_0 C -0.5651015944 0.7458036677 -0.9479543813 C3 -0.0094750000 2 C6_0 C -0.5739450264 0.8235939359 -0.8148134302 C3 -0.1201610000 2 H7_0 H -0.6749996469 0.6354875110 -0.7811491135 H 0.1201610000 0 O0_0 O -0.7294858059 0.3079365648 -1.0599663171 O1 -0.3770620000 2 O1_0 O -0.6271664055 0.5308207800 -1.0930912860 O1 -0.3770620000 2 C5_0 C -0.5324085426 0.8644536232 -0.8741075472 C3 -0.1201610000 2 H4_0 H -0.5356748526 0.7721341971 -0.9959778618 H 0.1201610000 0 H6_0 H -0.5506165084 0.9229427402 -0.7564677338 H 0.1201610000 0 H5_0 H -0.4758000243 0.9883072175 -0.8628269881 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1468 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.2864352560 _cell_length_b 13.8139427429 _cell_length_c 43.4204711043 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.7356960788 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2378388109 0.3192667969 -0.6632284231 S2 -0.0456008000 3 C8_0 C 0.4144669876 0.2883662322 -0.6434891285 C3 0.4517458000 2 C11_0 C 0.3375691506 0.3478740297 -0.6966981587 C3 0.0995224000 2 N0_0 N 0.4314364351 0.2577663991 -0.6135694354 N -0.5066723000 2 C9_0 C 0.5467420606 0.3011704401 -0.6625822945 C3 -0.4854364000 2 C1_0 C 0.2434137404 0.3801846120 -0.7247513016 C4 -0.1639421000 3 C10_0 C 0.5003916366 0.3344278787 -0.6927080036 C3 -0.1193350000 2 C2_0 C 0.3213811103 0.2423306782 -0.5912171724 C3 0.4659746000 2 H0_0 H 0.5481597496 0.2454027430 -0.6052904221 H 0.3325750000 0 C0_0 C 0.7070686283 0.2862299509 -0.6520149415 C2 0.5043514000 1 H1_0 H 0.1859345325 0.3188635339 -0.7370274344 H 0.0677642000 0 H2_0 H 0.3240466303 0.4165045851 -0.7407074708 H 0.0677642000 0 H3_0 H 0.1481670318 0.4319781948 -0.7190451351 H 0.0677642000 0 H8_0 H 0.5872819081 0.3474177823 -0.7105326932 H 0.1201610000 0 C3_0 C 0.3737609216 0.2123122778 -0.5608934189 C3 -0.3694294000 2 C7_0 C 0.1536470011 0.2548818229 -0.5962912458 C3 -0.1393062000 2 N2_0 N 0.8394238495 0.2742962135 -0.6425592616 N -0.4826460000 1 N1_0 N 0.5403178868 0.1975463035 -0.5523109661 N 0.6580224000 2 C4_0 C 0.2619865980 0.1985254575 -0.5375732033 C3 -0.0094750000 2 C6_0 C 0.0458019100 0.2418937548 -0.5729452820 C3 -0.1201610000 2 H7_0 H 0.1035665860 0.2751991285 -0.6187964145 H 0.1201610000 0 O0_0 O 0.5771432373 0.1650443504 -0.5262296994 O1 -0.3770620000 2 O1_0 O 0.6475551283 0.2193459610 -0.5713013985 O1 -0.3770620000 2 C5_0 C 0.0991782606 0.2143707239 -0.5431985799 C3 -0.1201610000 2 H4_0 H 0.3092953894 0.1763444242 -0.5150212354 H 0.1201610000 0 H6_0 H -0.0824241087 0.2524836784 -0.5780316516 H 0.1201610000 0 H5_0 H 0.0130706292 0.2056247810 -0.5249474257 H 0.1201610000 0 H6_1 H -0.0187756738 0.5469618676 -0.6713092651 H 0.1201610000 0 C6_1 C -0.1471994121 0.5582473373 -0.6760154931 C3 -0.1201610000 2 C5_1 C -0.2020121259 0.5910427318 -0.7051104344 C3 -0.1201610000 2 C7_1 C -0.2539688638 0.5412112889 -0.6527146961 C3 -0.1393062000 2 C4_1 C -0.3650225041 0.6078863465 -0.7101225245 C3 -0.0094750000 2 H5_1 H -0.1177352343 0.6048561394 -0.7233749227 H 0.1201610000 0 C2_1 C -0.4218357389 0.5550030335 -0.6572230514 C3 0.4659746000 2 H7_1 H -0.2029679858 0.5165700130 -0.6307292185 H 0.1201610000 0 C3_1 C -0.4756161054 0.5903154813 -0.6868811103 C3 -0.3694294000 2 H4_1 H -0.4103864731 0.6346584974 -0.7322464479 H 0.1201610000 0 N0_1 N -0.5310239610 0.5368935032 -0.6349116315 N -0.5066723000 2 N1_1 N -0.6421923150 0.6086866600 -0.6944733585 N 0.6580224000 2 C8_1 C -0.5119879935 0.5075274775 -0.6049300355 C3 0.4517458000 2 H0_1 H -0.6483259488 0.5480245974 -0.6430048794 H 0.3325750000 0 O0_1 O -0.7488069088 0.5779614864 -0.6766308847 O1 -0.3770620000 2 O1_1 O -0.6801184262 0.6535826910 -0.7185837231 O1 -0.3770620000 2 S0_1 S -0.3330520684 0.4806015136 -0.5854335911 S2 -0.0456008000 3 C9_1 C -0.6426654674 0.4944180910 -0.5854725674 C3 -0.4854364000 2 C11_1 C -0.4292764569 0.4532906342 -0.5515003622 C3 0.0995224000 2 C0_1 C -0.8037863349 0.5087876283 -0.5956895734 C2 0.5043514000 1 C10_1 C -0.5928837341 0.4639675208 -0.5552004144 C3 -0.1193350000 2 C1_1 C -0.3309007029 0.4233411301 -0.5237757887 C4 -0.1639421000 3 N2_1 N -0.9364250442 0.5206043043 -0.6050258861 N -0.4826460000 1 H8_1 H -0.6777616444 0.4507465272 -0.5370396002 H 0.1201610000 0 H1_1 H -0.4082737158 0.4161043593 -0.5038603990 H 0.0677642000 0 H2_1 H -0.2698952458 0.3536134553 -0.5270566348 H 0.0677642000 0 H3_1 H -0.2362210770 0.4765477478 -0.5177937888 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1469 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 27.7381005258 _cell_length_b 5.5245464675 _cell_length_c 15.8398942687 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8476287562 0.0715312747 0.7226978943 S2 -0.0456008000 3 C8_0 C 0.8516753733 0.0745601453 0.6137940747 C3 0.4517458000 2 C11_0 C 0.8108954898 -0.1836468403 0.7234790475 C3 0.0995224000 2 N0_0 N 0.8778660408 0.2308288854 0.5644256732 N -0.5066723000 2 C9_0 C 0.8239360990 -0.1143595143 0.5795768072 C3 -0.4854364000 2 C1_0 C 0.7968808555 -0.3021142739 0.8042065383 C4 -0.1639421000 3 C10_0 C 0.8010373563 -0.2582766018 0.6428563924 C3 -0.1193350000 2 C2_0 C 0.9082032945 0.4183258829 0.5844820642 C3 0.4659746000 2 H0_0 H 0.8770120643 0.2012982914 0.4997749683 H 0.3325750000 0 C0_0 C 0.8215543856 -0.1594871978 0.4922516547 C2 0.5043514000 1 H1_0 H 0.8283611590 -0.3820008682 0.8357499595 H 0.0677642000 0 H2_0 H 0.7713230081 -0.4480121200 0.7908460123 H 0.0677642000 0 H3_0 H 0.7803256081 -0.1757752472 0.8490760954 H 0.0677642000 0 H8_0 H 0.7787462922 -0.4153779679 0.6287041779 H 0.1201610000 0 C3_0 C 0.9312397096 0.5556576390 0.5190077726 C3 -0.3694294000 2 C7_0 C 0.9178655762 0.4904356312 0.6684183094 C3 -0.1393062000 2 N2_0 N 0.8208601050 -0.1946366043 0.4192956155 N -0.4826460000 1 N1_0 N 0.9262077397 0.4996668526 0.4307982864 N 0.6580224000 2 C4_0 C 0.9604564201 0.7554891990 0.5388723804 C3 -0.0094750000 2 C6_0 C 0.9469172938 0.6873376773 0.6863750237 C3 -0.1201610000 2 H7_0 H 0.9024928147 0.3918435946 0.7213136886 H 0.1201610000 0 O0_0 O 0.9027884139 0.3120848100 0.4094088002 O1 -0.3770620000 2 O1_0 O 0.9453338752 0.6331446097 0.3771424692 O1 -0.3770620000 2 C5_0 C 0.9684846711 0.8231787288 0.6215967869 C3 -0.1201610000 2 H4_0 H 0.9761323280 0.8528864974 0.4860315605 H 0.1201610000 0 H6_0 H 0.9524420471 0.7342920171 0.7524581581 H 0.1201610000 0 H5_0 H 0.9911824157 0.9788059510 0.6362036680 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1470 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.1800428625 _cell_length_b 21.3332852203 _cell_length_c 3.8622557740 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1834719974 0.1391313111 0.1597883483 S2 -0.0456008000 3 C8_0 C 0.0718569121 0.1538335300 0.1599000984 C3 0.4517458000 2 C11_0 C 0.1705697292 0.0647569521 -0.0152831772 C3 0.0995224000 2 N0_0 N 0.0302977908 0.2068211442 0.2773552453 N -0.5066723000 2 C9_0 C 0.0261722134 0.1023080053 0.0209944923 C3 -0.4854364000 2 C1_0 C 0.2489171316 0.0242145535 -0.0792883737 C4 -0.1639421000 3 C10_0 C 0.0835541923 0.0521615824 -0.0753073909 C3 -0.1193350000 2 C2_0 C 0.0623744529 0.2604818196 0.4269908303 C3 0.4659746000 2 H0_0 H -0.0379871200 0.2074969324 0.2648550071 H 0.3325750000 0 C0_0 C -0.0660696870 0.1011325994 -0.0167525936 C2 0.5043514000 1 H1_0 H 0.2278599838 -0.0194276573 -0.2048016465 H 0.0677642000 0 H2_0 H 0.2820676794 0.0118084226 0.1642656563 H 0.0677642000 0 H3_0 H 0.2975750628 0.0480536014 -0.2441274184 H 0.0677642000 0 H8_0 H 0.0604587315 0.0083430087 -0.1860453348 H 0.1201610000 0 C3_0 C 0.0028992887 0.3082169932 0.5453302723 C3 -0.3694294000 2 C7_0 C 0.1532573420 0.2721094543 0.4739950599 C3 -0.1393062000 2 N2_0 N -0.1429034414 0.0999347106 -0.0459772843 N -0.4826460000 1 N1_0 N -0.0909066544 0.3026030334 0.5181408544 N 0.6580224000 2 C4_0 C 0.0349596197 0.3635413963 0.6992379906 C3 -0.0094750000 2 C6_0 C 0.1833182372 0.3269094514 0.6249282783 C3 -0.1201610000 2 H7_0 H 0.2022890791 0.2383305713 0.3890715965 H 0.1201610000 0 O0_0 O -0.1386705911 0.3447041981 0.6394895208 O1 -0.3770620000 2 O1_0 O -0.1237276788 0.2548532837 0.3708362942 O1 -0.3770620000 2 C5_0 C 0.1242334201 0.3731545723 0.7389707017 C3 -0.1201610000 2 H4_0 H -0.0132836816 0.3977821785 0.7861762121 H 0.1201610000 0 H6_0 H 0.2538730931 0.3341997713 0.6560748010 H 0.1201610000 0 H5_0 H 0.1490076853 0.4155527734 0.8618136019 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1471 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9195339487 _cell_length_b 41.9458231968 _cell_length_c 7.3845654510 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.9527268413 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1392924325 0.8434113672 0.9492967165 S2 -0.0456008000 3 C8_0 C -0.0199251946 0.8532280565 0.7339653543 C3 0.4517458000 2 C11_0 C 0.0005745268 0.8041408732 0.9283806271 C3 0.0995224000 2 N0_0 N 0.0063816400 0.8819481324 0.6472444128 N -0.5066723000 2 C9_0 C -0.1838930125 0.8268310028 0.6510749101 C3 -0.4854364000 2 C1_0 C 0.0709675180 0.7803987385 1.0758213380 C4 -0.1639421000 3 C10_0 C -0.1687676890 0.7992402268 0.7641274610 C3 -0.1193350000 2 C2_0 C 0.1532291803 0.9103282693 0.6997833692 C3 0.4659746000 2 H0_0 H -0.0990865628 0.8833055443 0.5155679648 H 0.3325750000 0 C0_0 C -0.3455801766 0.8280435941 0.4766490784 C2 0.5043514000 1 H1_0 H -0.0149881407 0.7568225208 1.0277883928 H 0.0677642000 0 H2_0 H -0.0607276727 0.7865674317 1.1989209980 H 0.0677642000 0 H3_0 H 0.3445720894 0.7789828309 1.1149224215 H 0.0677642000 0 H8_0 H -0.2838483864 0.7765577197 0.7240783016 H 0.1201610000 0 C3_0 C 0.1460134980 0.9367798441 0.5762786152 C3 -0.3694294000 2 C7_0 C 0.3161440207 0.9154807638 0.8725315740 C3 -0.1393062000 2 N2_0 N -0.4823937980 0.8293947139 0.3319656347 N -0.4826460000 1 N1_0 N -0.0154850433 0.9353115690 0.3977321033 N 0.6580224000 2 C4_0 C 0.2935142119 0.9661375598 0.6279843294 C3 -0.0094750000 2 C6_0 C 0.4637421733 0.9445171754 0.9197246275 C3 -0.1201610000 2 H7_0 H 0.3282306390 0.8964712773 0.9727432270 H 0.1201610000 0 O0_0 O -0.0119995953 0.9593310718 0.2981235964 O1 -0.3770620000 2 O1_0 O -0.1626129957 0.9098111646 0.3442636996 O1 -0.3770620000 2 C5_0 C 0.4530578081 0.9701993933 0.7973628857 C3 -0.1201610000 2 H4_0 H 0.2747176782 0.9854826503 0.5302647711 H 0.1201610000 0 H6_0 H 0.5913061514 0.9470929913 1.0536086693 H 0.1201610000 0 H5_0 H 0.5696461968 0.9930163291 0.8339412059 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1472 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 10.5127587907 _cell_length_b 3.8671917655 _cell_length_c 15.0617476744 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.8919712924 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3099326732 0.0977025174 0.8792007816 S2 -0.0456008000 3 C8_0 C -0.2714266661 -0.0412622369 0.9912809889 C3 0.4517458000 2 C11_0 C -0.4714763756 -0.0311253103 0.8645012664 C3 0.0995224000 2 N0_0 N -0.1543755182 0.0156993321 1.0520968194 N -0.5066723000 2 C9_0 C -0.3807923950 -0.1860813719 1.0155768244 C3 -0.4854364000 2 C1_0 C -0.5656227447 0.0129764477 0.7753702345 C4 -0.1639421000 3 C10_0 C -0.4938424130 -0.1760923068 0.9425251464 C3 -0.1193350000 2 C2_0 C -0.0341121060 0.0787695254 1.0340720059 C3 0.4659746000 2 H0_0 H -0.1559846765 0.0548585810 1.1196800418 H 0.3325750000 0 C0_0 C -0.3768479328 -0.3351570473 1.1015782031 C2 0.5043514000 1 H1_0 H -0.6595994273 -0.1016880791 0.7794058033 H 0.0677642000 0 H2_0 H -0.5294871789 -0.1125285919 0.7203487426 H 0.0677642000 0 H3_0 H -0.5816503116 0.2868327953 0.7572165705 H 0.0677642000 0 H8_0 H -0.5879481690 -0.2806548667 0.9475528727 H 0.1201610000 0 C3_0 C 0.0689159890 0.2294961649 1.1014568679 C3 -0.3694294000 2 C7_0 C -0.0056476057 -0.0044143608 0.9491950365 C3 -0.1393062000 2 N2_0 N -0.3727388013 -0.4670285162 1.1721886491 N -0.4826460000 1 N1_0 N 0.0528870053 0.3211982442 1.1906881306 N 0.6580224000 2 C4_0 C 0.1913410585 0.2963215682 1.0821280505 C3 -0.0094750000 2 C6_0 C 0.1162745369 0.0574748482 0.9321913166 C3 -0.1201610000 2 H7_0 H -0.0791632571 -0.1311870522 0.8969486008 H 0.1201610000 0 O0_0 O 0.1409993419 0.4889736154 1.2424993930 O1 -0.3770620000 2 O1_0 O -0.0494645836 0.2289735814 1.2151645043 O1 -0.3770620000 2 C5_0 C 0.2156247615 0.2103386705 0.9985944924 C3 -0.1201610000 2 H4_0 H 0.2655066053 0.4163825628 1.1349793489 H 0.1201610000 0 H6_0 H 0.1342058025 -0.0179896829 0.8664536244 H 0.1201610000 0 H5_0 H 0.3116679528 0.2561669974 0.9849609694 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1473 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 9.7877972004 _cell_length_b 8.2580709200 _cell_length_c 15.1949327809 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.5599198279 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3241609750 0.6708092801 0.4742717822 S2 -0.0456008000 3 C8_0 C -0.3624921937 0.8697142848 0.4440296555 C3 0.4517458000 2 C11_0 C -0.1608605844 0.7192998467 0.5400583085 C3 0.0995224000 2 N0_0 N -0.4820392597 0.9288386733 0.3888160452 N -0.5066723000 2 C9_0 C -0.2509776827 0.9706337149 0.4847465849 C3 -0.4854364000 2 C1_0 C -0.0691697110 0.5919402189 0.5919707587 C4 -0.1639421000 3 C10_0 C -0.1374022038 0.8825666427 0.5385937338 C3 -0.1193350000 2 C2_0 C -0.5947699491 0.8529802843 0.3353009072 C3 0.4659746000 2 H0_0 H -0.4910079867 1.0537887478 0.3826736917 H 0.3325750000 0 C0_0 C -0.2538922799 1.1399456544 0.4734096829 C2 0.5043514000 1 H1_0 H -0.0958538362 0.4715395110 0.5628593138 H 0.0677642000 0 H2_0 H -0.0812457433 0.5904481211 0.6622759400 H 0.0677642000 0 H3_0 H 0.0410833103 0.6182399425 0.5927230371 H 0.0677642000 0 H8_0 H -0.0417111512 0.9394365024 0.5753451078 H 0.1201610000 0 C3_0 C -0.7080433779 0.9471388025 0.2844451685 C3 -0.3694294000 2 C7_0 C -0.6061767763 0.6828300741 0.3260222118 C3 -0.1393062000 2 N2_0 N -0.2584172414 1.2808515953 0.4641579885 N -0.4826460000 1 N1_0 N -0.7086215605 1.1210002369 0.2845194308 N 0.6580224000 2 C4_0 C -0.8250404800 0.8711671670 0.2302336614 C3 -0.0094750000 2 C6_0 C -0.7207636176 0.6106491069 0.2705489603 C3 -0.1201610000 2 H7_0 H -0.5224319603 0.6053035039 0.3616107467 H 0.1201610000 0 O0_0 O -0.6028526606 1.1965439271 0.3286568402 O1 -0.3770620000 2 O1_0 O -0.8125609072 1.1944827390 0.2408353925 O1 -0.3770620000 2 C5_0 C -0.8321070615 0.7047234002 0.2227163798 C3 -0.1201610000 2 H4_0 H -0.9086457950 0.9485309705 0.1943964066 H 0.1201610000 0 H6_0 H -0.7232797086 0.4790610499 0.2641772901 H 0.1201610000 0 H5_0 H -0.9225597564 0.6478489629 0.1795890368 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1474 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.0348752806 _cell_length_b 3.8182040792 _cell_length_c 14.9557327391 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.4089780048 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8230398339 0.7772968645 -0.3954949140 S2 -0.0456008000 3 C8_0 C -0.8048898346 0.6351324206 -0.2928845908 C3 0.4517458000 2 C11_0 C -0.9049661005 0.7040836172 -0.3616255260 C3 0.0995224000 2 N0_0 N -0.7449332119 0.6429381852 -0.2671728509 N -0.5066723000 2 C9_0 C -0.8609836814 0.5369621284 -0.2344852785 C3 -0.4854364000 2 C1_0 C -0.9517890603 0.7681592494 -0.4244690458 C4 -0.1639421000 3 C10_0 C -0.9175312263 0.5800649577 -0.2745311409 C3 -0.1193350000 2 C2_0 C -0.6861114222 0.5453411266 -0.3148862936 C3 0.4659746000 2 H0_0 H -0.7423593765 0.7042509335 -0.2005128786 H 0.3325750000 0 C0_0 C -0.8593815129 0.3922110111 -0.1481993790 C2 0.5043514000 1 H1_0 H -0.9358482503 0.6404534319 -0.4901416639 H 0.0677642000 0 H2_0 H -0.9568109950 1.0484874777 -0.4379565795 H 0.0677642000 0 H3_0 H -0.9992992005 0.6641205296 -0.3948385247 H 0.0677642000 0 H8_0 H -0.9656758536 0.5123667346 -0.2402724892 H 0.1201610000 0 C3_0 C -0.6295058175 0.5613694977 -0.2734166590 C3 -0.3694294000 2 C7_0 C -0.6783925714 0.4192570866 -0.4048055415 C3 -0.1393062000 2 N2_0 N -0.8572889683 0.2651933255 -0.0774672097 N -0.4826460000 1 N1_0 N -0.6308560856 0.6874379507 -0.1826360932 N 0.6580224000 2 C4_0 C -0.5693996973 0.4523152021 -0.3209622166 C3 -0.0094750000 2 C6_0 C -0.6188353620 0.3119985465 -0.4502867368 C3 -0.1201610000 2 H7_0 H -0.7201642545 0.4028821119 -0.4388690254 H 0.1201610000 0 O0_0 O -0.6839428204 0.7829953367 -0.1358680503 O1 -0.3770620000 2 O1_0 O -0.5795660209 0.7023267704 -0.1513047254 O1 -0.3770620000 2 C5_0 C -0.5638151222 0.3270566308 -0.4084999635 C3 -0.1201610000 2 H4_0 H -0.5276283657 0.4674412103 -0.2870918314 H 0.1201610000 0 H6_0 H -0.6149999020 0.2128859914 -0.5192559420 H 0.1201610000 0 H5_0 H -0.5170099601 0.2415575814 -0.4440128412 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1475 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6201539482 _cell_length_b 10.6706665146 _cell_length_c 14.5181017132 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.2552462524 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8275479095 0.8828141187 -0.4195100076 S2 -0.0456008000 3 C8_0 C -0.6363296353 0.8023651480 -0.3926568499 C3 0.4517458000 2 C11_0 C -0.9354513587 0.7489488629 -0.4587859563 C3 0.0995224000 2 N0_0 N -0.4861962416 0.8492487637 -0.3518777985 N -0.5066723000 2 C9_0 C -0.6588244437 0.6747999717 -0.4129571929 C3 -0.4854364000 2 C1_0 C -1.1166289132 0.7577048014 -0.4994148567 C4 -0.1639421000 3 C10_0 C -0.8289732335 0.6464346892 -0.4503276762 C3 -0.1193350000 2 C2_0 C -0.4236596739 0.9693853247 -0.3440957904 C3 0.4659746000 2 H0_0 H -0.3989196605 0.7849265553 -0.3231533785 H 0.3325750000 0 C0_0 C -0.5252824633 0.5859190589 -0.3957928010 C2 0.5043514000 1 H1_0 H -1.1895760805 0.8365255238 -0.4703520164 H 0.0677642000 0 H2_0 H -1.1897081147 0.6716919877 -0.4844478536 H 0.0677642000 0 H3_0 H -1.1138170840 0.7695951053 -0.5747241412 H 0.0677642000 0 H8_0 H -0.8682020267 0.5525779738 -0.4710451025 H 0.1201610000 0 C3_0 C -0.2596899564 0.9938690195 -0.2970844852 C3 -0.3694294000 2 C7_0 C -0.5139083908 1.0741413884 -0.3808262854 C3 -0.1393062000 2 N2_0 N -0.4126022538 0.5135826597 -0.3805263492 N -0.4826460000 1 N1_0 N -0.1626716212 0.8977919009 -0.2490850983 N 0.6580224000 2 C4_0 C -0.1895010215 1.1157293863 -0.2929898035 C3 -0.0094750000 2 C6_0 C -0.4445382317 1.1937683610 -0.3740958327 C3 -0.1201610000 2 H7_0 H -0.6399371710 1.0608243397 -0.4158338964 H 0.1201610000 0 O0_0 O -0.2070450571 0.7838088138 -0.2599909323 O1 -0.3770620000 2 O1_0 O -0.0375991431 0.9280582264 -0.1971407926 O1 -0.3770620000 2 C5_0 C -0.2799946306 1.2155693955 -0.3317951829 C3 -0.1201610000 2 H4_0 H -0.0630170849 1.1292470390 -0.2580604771 H 0.1201610000 0 H6_0 H -0.5180807122 1.2726845853 -0.4028318174 H 0.1201610000 0 H5_0 H -0.2251845533 1.3096434469 -0.3291558748 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1476 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.0715288893 _cell_length_b 39.3663922167 _cell_length_c 5.9907768870 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.7226323574 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1057707281 0.4090165936 -0.3791334559 S2 -0.0456008000 3 C8_0 C -0.2811241837 0.3977709860 -0.6042291289 C3 0.4517458000 2 C11_0 C -0.2648182450 0.4480719608 -0.3470005304 C3 0.0995224000 2 N0_0 N -0.2531818155 0.3687625598 -0.7296952403 N -0.5066723000 2 C9_0 C -0.4616477495 0.4234675589 -0.6490149714 C3 -0.4854364000 2 C1_0 C -0.1934452199 0.4726391134 -0.1716996214 C4 -0.1639421000 3 C10_0 C -0.4494500248 0.4516884112 -0.5003980178 C3 -0.1193350000 2 C2_0 C -0.0873839680 0.3414524191 -0.7200591310 C3 0.4659746000 2 H0_0 H -0.3697029060 0.3667162935 -0.8642010710 H 0.3325750000 0 C0_0 C -0.6328576263 0.4213719046 -0.8227385576 C2 0.5043514000 1 H1_0 H -0.1918644384 0.4606521205 -0.0063969760 H 0.0677642000 0 H2_0 H -0.3361880141 0.4936368249 -0.1608585339 H 0.0677642000 0 H3_0 H 0.0048467325 0.4834378963 -0.2101902168 H 0.0677642000 0 H8_0 H -0.5789715332 0.4736246627 -0.5068096936 H 0.1201610000 0 C3_0 C -0.0979016162 0.3144220961 -0.8801607821 C3 -0.3694294000 2 C7_0 C 0.0979014775 0.3377760025 -0.5567372703 C3 -0.1393062000 2 N2_0 N -0.7743293421 0.4195662413 -0.9682377639 N -0.4826460000 1 N1_0 N -0.2767813434 0.3144288089 -1.0547708575 N 0.6580224000 2 C4_0 C 0.0708474958 0.2862300466 -0.8732740373 C3 -0.0094750000 2 C6_0 C 0.2640306799 0.3098864440 -0.5540709991 C3 -0.1201610000 2 H7_0 H 0.1137125238 0.3571304674 -0.4289588183 H 0.1201610000 0 O0_0 O -0.2841543267 0.2892856288 -1.1810161607 O1 -0.3770620000 2 O1_0 O -0.4236959111 0.3400439138 -1.0789900130 O1 -0.3770620000 2 C5_0 C 0.2532676897 0.2839187183 -0.7139209063 C3 -0.1201610000 2 H4_0 H 0.0524530604 0.2664581300 -0.9976906708 H 0.1201610000 0 H6_0 H 0.4043548903 0.3083233076 -0.4251087874 H 0.1201610000 0 H5_0 H 0.3875519164 0.2622958769 -0.7130463037 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1477 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.2916351880 _cell_length_b 10.5865925181 _cell_length_c 14.6496410275 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.3736809425 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1341927137 0.5447695988 -0.7778556870 S2 -0.0456008000 3 C8_0 C -0.2146906177 0.4609394514 -0.8425746250 C3 0.4517458000 2 C11_0 C -0.1087204585 0.4099389515 -0.7196098079 C3 0.0995224000 2 N0_0 N -0.2578165011 0.5088152202 -0.9121144984 N -0.5066723000 2 C9_0 C -0.2206009526 0.3318252399 -0.8190849622 C3 -0.4854364000 2 C1_0 C -0.0419869015 0.4207175727 -0.6468853549 C4 -0.1639421000 3 C10_0 C -0.1603218550 0.3048788441 -0.7491615891 C3 -0.1193350000 2 C2_0 C -0.2970404599 0.6294314007 -0.9258915809 C3 0.4659746000 2 H0_0 H -0.2696282239 0.4453181258 -0.9615083015 H 0.3325750000 0 C0_0 C -0.2859692689 0.2411205828 -0.8582132804 C2 0.5043514000 1 H1_0 H -0.1214069878 0.4819114882 -0.5777514393 H 0.0677642000 0 H2_0 H 0.0874924527 0.4583635392 -0.6889323631 H 0.0677642000 0 H3_0 H -0.0403127817 0.3269736669 -0.6157014349 H 0.0677642000 0 H8_0 H -0.1626925227 0.2106254589 -0.7186961105 H 0.1201610000 0 C3_0 C -0.3344547772 0.6568792456 -1.0072194512 C3 -0.3694294000 2 C7_0 C -0.3062269199 0.7315259369 -0.8610132583 C3 -0.1393062000 2 N2_0 N -0.3433114042 0.1673828084 -0.8901031006 N -0.4826460000 1 N1_0 N -0.3271940817 0.5630101211 -1.0798543521 N 0.6580224000 2 C4_0 C -0.3833687261 0.7788525068 -1.0182353644 C3 -0.0094750000 2 C6_0 C -0.3512922733 0.8514617959 -0.8745020950 C3 -0.1201610000 2 H7_0 H -0.2848806414 0.7157829851 -0.7957424339 H 0.1201610000 0 O0_0 O -0.2943569199 0.4491602286 -1.0696195681 O1 -0.3770620000 2 O1_0 O -0.3533575455 0.5938749776 -1.1520905957 O1 -0.3770620000 2 C5_0 C -0.3911829968 0.8760224192 -0.9529578394 C3 -0.1201610000 2 H4_0 H -0.4176115584 0.7932975935 -1.0779899263 H 0.1201610000 0 H6_0 H -0.3584776139 0.9272938733 -0.8219898691 H 0.1201610000 0 H5_0 H -0.4283364525 0.9708760881 -0.9608236185 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1478 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 26.2722450779 _cell_length_b 8.4403946374 _cell_length_c 13.1077392582 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.9159327244 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3152784947 1.0568998506 0.4426166978 S2 -0.0456008000 3 C8_0 C 0.2727361553 0.8870846283 0.3999086485 C3 0.4517458000 2 C11_0 C 0.3815201757 0.9525008736 0.5171673335 C3 0.0995224000 2 N0_0 N 0.2120846283 0.8777516498 0.3330195766 N -0.5066723000 2 C9_0 C 0.3096901429 0.7530787406 0.4425847197 C3 -0.4854364000 2 C1_0 C 0.4390632926 1.0393259966 0.5748435195 C4 -0.1639421000 3 C10_0 C 0.3712698811 0.7928637946 0.5093852612 C3 -0.1193350000 2 C2_0 C 0.1691321509 0.9924597945 0.2884865900 C3 0.4659746000 2 H0_0 H 0.1937668890 0.7655054889 0.3086024704 H 0.3325750000 0 C0_0 C 0.2876588910 0.5971014445 0.4180279731 C2 0.5043514000 1 H1_0 H 0.4754635668 0.9563440979 0.6274115145 H 0.0677642000 0 H2_0 H 0.4403318838 1.1344239229 0.6334870013 H 0.0677642000 0 H3_0 H 0.4470703341 1.0930290158 0.5077563843 H 0.0677642000 0 H8_0 H 0.4066016136 0.7050720346 0.5483575024 H 0.1201610000 0 C3_0 C 0.1075582602 0.9500620866 0.2161915054 C3 -0.3694294000 2 C7_0 C 0.1819534284 1.1558763031 0.3097546112 C3 -0.1393062000 2 N2_0 N 0.2690248575 0.4675335306 0.3968948005 N -0.4826460000 1 N1_0 N 0.0878684109 0.7894073657 0.1886687734 N 0.6580224000 2 C4_0 C 0.0631926106 1.0676299817 0.1673347903 C3 -0.0094750000 2 C6_0 C 0.1377455575 1.2691576156 0.2605924176 C3 -0.1201610000 2 H7_0 H 0.2272280357 1.1976452774 0.3654532654 H 0.1201610000 0 O0_0 O 0.0335721413 0.7606537825 0.1251483838 O1 -0.3770620000 2 O1_0 O 0.1257128613 0.6782452075 0.2283029143 O1 -0.3770620000 2 C5_0 C 0.0778479243 1.2260070134 0.1880632605 C3 -0.1201610000 2 H4_0 H 0.0174189048 1.0289923769 0.1120847992 H 0.1201610000 0 H6_0 H 0.1501596531 1.3936541416 0.2780248516 H 0.1201610000 0 H5_0 H 0.0436167058 1.3164141138 0.1474525949 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1479 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.0981010422 _cell_length_b 24.7002866109 _cell_length_c 10.0593532825 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.4141525201 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0068679691 0.1288135133 0.3095311147 S2 -0.0456008000 3 C8_0 C 0.2072517309 0.1433439392 0.4286583847 C3 0.4517458000 2 C11_0 C 0.0597942049 0.0594892303 0.3191391714 C3 0.0995224000 2 N0_0 N 0.2702400315 0.1936240061 0.4712163248 N -0.5066723000 2 C9_0 C 0.3090060410 0.0952795009 0.4757409943 C3 -0.4854364000 2 C1_0 C -0.0659773182 0.0209825362 0.2331112762 C4 -0.1639421000 3 C10_0 C 0.2228662540 0.0481812665 0.4119049755 C3 -0.1193350000 2 C2_0 C 0.2014604189 0.2447453682 0.4359425117 C3 0.4659746000 2 H0_0 H 0.4031982426 0.1953187839 0.5399645336 H 0.3325750000 0 C0_0 C 0.4817173772 0.0941558102 0.5728135007 C2 0.5043514000 1 H1_0 H -0.0062822019 0.0293862354 0.1253268938 H 0.0677642000 0 H2_0 H -0.2839844683 0.0227334280 0.2530884569 H 0.0677642000 0 H3_0 H -0.0033430245 -0.0203207822 0.2535132218 H 0.0677642000 0 H8_0 H 0.2790226771 0.0071142104 0.4345393040 H 0.1201610000 0 C3_0 C 0.3182271417 0.2909627305 0.4911095522 C3 -0.3694294000 2 C7_0 C 0.0187291696 0.2554356484 0.3464661294 C3 -0.1393062000 2 N2_0 N 0.6262396963 0.0926920718 0.6531794335 N -0.4826460000 1 N1_0 N 0.5027850857 0.2861989351 0.5846668798 N 0.6580224000 2 C4_0 C 0.2551114268 0.3438733431 0.4550807253 C3 -0.0094750000 2 C6_0 C -0.0414541467 0.3079231739 0.3132114208 C3 -0.1201610000 2 H7_0 H -0.0810383227 0.2225050148 0.3023361884 H 0.1201610000 0 O0_0 O 0.5701805270 0.2394167541 0.6200761424 O1 -0.3770620000 2 O1_0 O 0.5937805418 0.3277703706 0.6309733557 O1 -0.3770620000 2 C5_0 C 0.0766436903 0.3525896064 0.3669982731 C3 -0.1201610000 2 H4_0 H 0.3533656533 0.3771066514 0.4985870371 H 0.1201610000 0 H6_0 H -0.1835173007 0.3142417112 0.2440779462 H 0.1201610000 0 H5_0 H 0.0269545888 0.3934062312 0.3386667729 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1480 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9096911554 _cell_length_b 8.1549989012 _cell_length_c 25.3683909938 _cell_angle_alpha 90.0000000000 _cell_angle_beta 122.6707425574 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0340258738 1.4422099770 0.5811843096 S2 -0.0456008000 3 C8_0 C -0.0491863810 1.6466256579 0.5601306105 C3 0.4517458000 2 C11_0 C 0.0659782113 1.4848901849 0.6596450846 C3 0.0995224000 2 N0_0 N -0.1215931681 1.7127217119 0.5019257299 N -0.5066723000 2 C9_0 C 0.0232953266 1.7439396504 0.6126685032 C3 -0.4854364000 2 C1_0 C 0.1139050103 1.3517640256 0.7074041068 C4 -0.1639421000 3 C10_0 C 0.0877298618 1.6495443722 0.6685793736 C3 -0.1193350000 2 C2_0 C -0.1953287226 1.6433385535 0.4447364132 C3 0.4659746000 2 H0_0 H -0.1231264558 1.8398086847 0.4988016262 H 0.3325750000 0 C0_0 C 0.0282748989 1.9157208209 0.6092114888 C2 0.5043514000 1 H1_0 H 0.1787814536 1.4031228420 0.7530338623 H 0.0677642000 0 H2_0 H 0.1512059378 1.2528599861 0.6946798590 H 0.0677642000 0 H3_0 H 0.0468636438 1.2961626430 0.7121653128 H 0.0677642000 0 H8_0 H 0.1486823183 1.7033210029 0.7139411171 H 0.1201610000 0 C3_0 C -0.2615399559 1.7461734190 0.3909000258 C3 -0.3694294000 2 C7_0 C -0.2103033564 1.4720473667 0.4347432702 C3 -0.1393062000 2 N2_0 N 0.0302877541 2.0585331166 0.6050112767 N -0.4826460000 1 N1_0 N -0.2564533857 1.9214739078 0.3942240173 N 0.6580224000 2 C4_0 C -0.3360648692 1.6775292427 0.3313980228 C3 -0.0094750000 2 C6_0 C -0.2833819009 1.4070301803 0.3757384247 C3 -0.1201610000 2 H7_0 H -0.1632701884 1.3875814616 0.4737267942 H 0.1201610000 0 O0_0 O -0.1948240176 1.9916696502 0.4466849672 O1 -0.3770620000 2 O1_0 O -0.3141270579 2.0025224756 0.3449819898 O1 -0.3770620000 2 C5_0 C -0.3465350747 1.5097729059 0.3234174443 C3 -0.1201610000 2 H4_0 H -0.3849738000 1.7616853988 0.2925189668 H 0.1201610000 0 H6_0 H -0.2910537886 1.2741069768 0.3703908232 H 0.1201610000 0 H5_0 H -0.4029130216 1.4579671354 0.2769320708 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1481 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4100556093 _cell_length_b 13.3482814319 _cell_length_c 22.0280525278 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.7256028201 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7890148228 0.8988943745 -0.8906163977 S2 -0.0456008000 3 C8_0 C -0.9329642297 0.8822993424 -0.9351826624 C3 0.4517458000 2 C11_0 C -0.9345417693 0.9093144053 -0.8220244361 C3 0.0995224000 2 N0_0 N -0.9061188955 0.8746883212 -0.9985392029 N -0.5066723000 2 C9_0 C -1.0896220602 0.8823836883 -0.8969218633 C3 -0.4854364000 2 C1_0 C -0.8852327311 0.9253421399 -0.7615304883 C4 -0.1639421000 3 C10_0 C -1.0875895972 0.8990276067 -0.8330616022 C3 -0.1193350000 2 C2_0 C -0.7656635312 0.8757616128 -1.0434515163 C3 0.4659746000 2 H0_0 H -1.0079609152 0.8700669886 -1.0177543169 H 0.3325750000 0 C0_0 C -1.2321048596 0.8686559508 -0.9198712446 C2 0.5043514000 1 H1_0 H -0.7759364755 0.9721695223 -0.7664044413 H 0.0677642000 0 H2_0 H -0.8604678548 0.8537608553 -0.7404276983 H 0.0677642000 0 H3_0 H -0.9833537631 0.9632979261 -0.7288293720 H 0.0677642000 0 H8_0 H -1.1976911324 0.9046238215 -0.7970619104 H 0.1201610000 0 C3_0 C -0.7722220318 0.8711944947 -1.1079514601 C3 -0.3694294000 2 C7_0 C -0.6094603854 0.8802711292 -1.0296510769 C3 -0.1393062000 2 N2_0 N -1.3501313642 0.8567543127 -0.9392210239 N -0.4826460000 1 N1_0 N -0.9217027912 0.8587773291 -1.1286166913 N 0.6580224000 2 C4_0 C -0.6291370300 0.8777599650 -1.1542708820 C3 -0.0094750000 2 C6_0 C -0.4700494189 0.8851565297 -1.0759914453 C3 -0.1201610000 2 H7_0 H -0.5936389889 0.8787088201 -0.9819682769 H 0.1201610000 0 O0_0 O -1.0554133325 0.8690868005 -1.0900022181 O1 -0.3770620000 2 O1_0 O -0.9174019515 0.8378246967 -1.1842265296 O1 -0.3770620000 2 C5_0 C -0.4788695673 0.8859697983 -1.1389038521 C3 -0.1201610000 2 H4_0 H -0.6391155213 0.8756638780 -1.2025868042 H 0.1201610000 0 H6_0 H -0.3524361850 0.8876537058 -1.0628727157 H 0.1201610000 0 H5_0 H -0.3688314294 0.8900539647 -1.1752522076 H 0.1201610000 0 H2_1 H -0.4983870515 0.9284326661 -0.7459187663 H 0.0677642000 0 C1_1 C -0.4921031659 0.8535885455 -0.7254922826 C4 -0.1639421000 3 C11_1 C -0.4360432685 0.8587695926 -0.6656461460 C3 0.0995224000 2 H1_1 H -0.4097790350 0.8063215614 -0.7589801430 H 0.0677642000 0 H3_1 H -0.6136196539 0.8199162440 -0.7189808399 H 0.0677642000 0 S0_1 S -0.5777635039 0.8747686713 -0.5965316433 S2 -0.0456008000 3 C10_1 C -0.2822987213 0.8509244130 -0.6548397103 C3 -0.1193350000 2 C8_1 C -0.4318102094 0.8701039667 -0.5520492084 C3 0.4517458000 2 C9_1 C -0.2768525542 0.8589496566 -0.5906963535 C3 -0.4854364000 2 H8_1 H -0.1745474719 0.8366768206 -0.6908542409 H 0.1201610000 0 N0_1 N -0.4567532361 0.8756432423 -0.4886404820 N -0.5066723000 2 C0_1 C -0.1326905525 0.8572180776 -0.5678115777 C2 0.5043514000 1 C2_1 C -0.5964544514 0.8744581982 -0.4432929147 C3 0.4659746000 2 H0_1 H -0.3543247222 0.8722942662 -0.4695708041 H 0.3325750000 0 N2_1 N -0.0132716053 0.8573782767 -0.5484938623 N -0.4826460000 1 C3_1 C -0.5877906190 0.8720015373 -0.3788643222 C3 -0.3694294000 2 C7_1 C -0.7536737791 0.8760299724 -0.4564272827 C3 -0.1393062000 2 N1_1 N -0.4364449174 0.8737182719 -0.3587215049 N 0.6580224000 2 C4_1 C -0.7306672057 0.8681352455 -0.3322005310 C3 -0.0094750000 2 C6_1 C -0.8925925495 0.8729903791 -0.4096894588 C3 -0.1201610000 2 H7_1 H -0.7707317322 0.8792446332 -0.5039332206 H 0.1201610000 0 O0_1 O -0.3041038467 0.8749661971 -0.3988178495 O1 -0.3770620000 2 O1_1 O -0.4372781814 0.8748220053 -0.3018590380 O1 -0.3770620000 2 C5_1 C -0.8822188019 0.8679374512 -0.3469688285 C3 -0.1201610000 2 H4_1 H -0.7193190723 0.8648232788 -0.2840646161 H 0.1201610000 0 H6_1 H -1.0108760170 0.8744271419 -0.4223450549 H 0.1201610000 0 H5_1 H -0.9917315569 0.8633682061 -0.3103755560 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1482 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 13.3832058084 _cell_length_b 8.8594573691 _cell_length_c 10.3167734799 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.2182071102 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1135997996 0.7555688361 -0.8847460756 S2 -0.0456008000 3 C8_0 C 0.1483063634 0.9405940693 -0.8558101677 C3 0.4517458000 2 C11_0 C 0.1313768483 0.7025028318 -0.7241941988 C3 0.0995224000 2 N0_0 N 0.1450305449 1.0602306434 -0.9404031066 N -0.5066723000 2 C9_0 C 0.1747009752 0.9577068193 -0.7255376865 C3 -0.4854364000 2 C1_0 C 0.1140556643 0.5439591955 -0.6810447955 C4 -0.1639421000 3 C10_0 C 0.1642086134 0.8218973580 -0.6522533376 C3 -0.1193350000 2 C2_0 C 0.1262045197 1.0672308770 -1.0704612984 C3 0.4659746000 2 H0_0 H 0.1534745111 1.1670232263 -0.9012301633 H 0.3325750000 0 C0_0 C 0.2072234810 1.0955449367 -0.6732110403 C2 0.5043514000 1 H1_0 H 0.1118609728 0.5405139984 -0.5746771160 H 0.0677642000 0 H2_0 H 0.1738207411 0.4677493652 -0.7141259530 H 0.0677642000 0 H3_0 H 0.0435827229 0.4991179207 -0.7183497214 H 0.0677642000 0 H8_0 H 0.1840497029 0.8123987934 -0.5505695523 H 0.1201610000 0 C3_0 C 0.1112525046 1.2101454409 -1.1332652083 C3 -0.3694294000 2 C7_0 C 0.1201218071 0.9372389664 -1.1491581010 C3 -0.1393062000 2 N2_0 N 0.2339345152 1.2101771168 -0.6289572117 N -0.4826460000 1 N1_0 N 0.1165921657 1.3514950592 -1.0660012758 N 0.6580224000 2 C4_0 C 0.0909533488 1.2172684564 -1.2664335128 C3 -0.0094750000 2 C6_0 C 0.0985304010 0.9470011638 -1.2795994096 C3 -0.1201610000 2 H7_0 H 0.1349515870 0.8266882747 -1.1079116011 H 0.1201610000 0 O0_0 O 0.0973965498 1.4709335330 -1.1243107770 O1 -0.3770620000 2 O1_0 O 0.1411375493 1.3520788249 -0.9475247104 O1 -0.3770620000 2 C5_0 C 0.0836817874 1.0873715960 -1.3394675769 C3 -0.1201610000 2 H4_0 H 0.0824111448 1.3282943035 -1.3096841405 H 0.1201610000 0 H6_0 H 0.0953837224 0.8433499868 -1.3359725921 H 0.1201610000 0 H5_0 H 0.0693159053 1.0945814272 -1.4428211684 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1483 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9926800973 _cell_length_b 13.8897561340 _cell_length_c 13.2121804089 _cell_angle_alpha 90.0000000000 _cell_angle_beta 122.9482068157 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3460676960 0.7016745060 0.4142131907 S2 -0.0456008000 3 C8_0 C 0.2928583883 0.6099673752 0.4808976762 C3 0.4517458000 2 C11_0 C 0.4043457840 0.7831408502 0.5288134523 C3 0.0995224000 2 N0_0 N 0.2377810633 0.5174781209 0.4403207566 N -0.5066723000 2 C9_0 C 0.3202652259 0.6429521485 0.5894475127 C3 -0.4854364000 2 C1_0 C 0.4668357394 0.8827411522 0.5224305426 C4 -0.1639421000 3 C10_0 C 0.3831805597 0.7411403167 0.6148039550 C3 -0.1193350000 2 C2_0 C 0.2042578819 0.4717927395 0.3389748898 C3 0.4659746000 2 H0_0 H 0.2178228370 0.4708487125 0.4942991122 H 0.3325750000 0 C0_0 C 0.2911239594 0.5827672970 0.6642886933 C2 0.5043514000 1 H1_0 H 0.3444555838 0.9234531346 0.4469216357 H 0.0677642000 0 H2_0 H 0.5914354212 0.8822920910 0.5093462241 H 0.0677642000 0 H3_0 H 0.5183029962 0.9209918787 0.6071646811 H 0.0677642000 0 H8_0 H 0.4150237499 0.7781706494 0.6959946787 H 0.1201610000 0 C3_0 C 0.1563090316 0.3711155979 0.3211723132 C3 -0.3694294000 2 C7_0 C 0.2142126740 0.5191205852 0.2477950587 C3 -0.1393062000 2 N2_0 N 0.2646298455 0.5310728679 0.7243912039 N -0.4826460000 1 N1_0 N 0.1317516120 0.3151895142 0.4034899542 N 0.6580224000 2 C4_0 C 0.1300355684 0.3224804890 0.2201827387 C3 -0.0094750000 2 C6_0 C 0.1863364473 0.4698272802 0.1486956210 C3 -0.1201610000 2 H7_0 H 0.2399298931 0.5962625651 0.2532335426 H 0.1201610000 0 O0_0 O 0.1620203220 0.3538634419 0.4990981282 O1 -0.3770620000 2 O1_0 O 0.0801176817 0.2290647240 0.3794833887 O1 -0.3770620000 2 C5_0 C 0.1456067952 0.3706912396 0.1341849652 C3 -0.1201610000 2 H4_0 H 0.0985252279 0.2457495150 0.2123761126 H 0.1201610000 0 H6_0 H 0.1963854473 0.5095460932 0.0810350305 H 0.1201610000 0 H5_0 H 0.1250584973 0.3320826859 0.0564279689 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1484 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 12.5090371619 _cell_length_b 22.8644049724 _cell_length_c 8.6147754750 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.3574977566 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1610154784 -0.0735562558 -0.3006323819 S2 -0.0456008000 3 C8_0 C -0.2788517087 -0.1039128149 -0.3432831519 C3 0.4517458000 2 C11_0 C -0.1911437455 -0.0043260214 -0.3650872992 C3 0.0995224000 2 N0_0 N -0.3105116003 -0.1611972274 -0.3282109331 N -0.5066723000 2 C9_0 C -0.3388173333 -0.0609147165 -0.4061463006 C3 -0.4854364000 2 C1_0 C -0.1159285857 0.0456344272 -0.3552837063 C4 -0.1639421000 3 C10_0 C -0.2878085621 -0.0047774574 -0.4177932785 C3 -0.1193350000 2 C2_0 C -0.2628005979 -0.2093147647 -0.2751360846 C3 0.4659746000 2 H0_0 H -0.3780898360 -0.1728221855 -0.3752694445 H 0.3325750000 0 C0_0 C -0.4383195055 -0.0739567049 -0.4529466270 C2 0.5043514000 1 H1_0 H -0.0308275620 0.0350435285 -0.4052120750 H 0.0677642000 0 H2_0 H -0.1181494615 0.0599236847 -0.2327236753 H 0.0677642000 0 H3_0 H -0.1389872880 0.0830205595 -0.4217387260 H 0.0677642000 0 H8_0 H -0.3239800662 0.0335199805 -0.4627840532 H 0.1201610000 0 C3_0 C -0.2999823204 -0.2669698257 -0.3037564538 C3 -0.3694294000 2 C7_0 C -0.1752572933 -0.2055883483 -0.1930918500 C3 -0.1393062000 2 N2_0 N -0.5206920443 -0.0868700875 -0.4899854459 N -0.4826460000 1 N1_0 N -0.3903528366 -0.2772813990 -0.3808092775 N 0.6580224000 2 C4_0 C -0.2464707366 -0.3166247967 -0.2593703703 C3 -0.0094750000 2 C6_0 C -0.1256203595 -0.2550305234 -0.1468622845 C3 -0.1201610000 2 H7_0 H -0.1473062280 -0.1629111321 -0.1617733349 H 0.1201610000 0 O0_0 O -0.4427235438 -0.2338355558 -0.4202035600 O1 -0.3770620000 2 O1_0 O -0.4163275777 -0.3283142446 -0.4081632823 O1 -0.3770620000 2 C5_0 C -0.1596040873 -0.3112659935 -0.1822947604 C3 -0.1201610000 2 H4_0 H -0.2763766689 -0.3590866773 -0.2882665935 H 0.1201610000 0 H6_0 H -0.0597270324 -0.2500635539 -0.0809525071 H 0.1201610000 0 H5_0 H -0.1184903954 -0.3497894894 -0.1474145827 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1485 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 19.7414114047 _cell_length_b 8.1767250296 _cell_length_c 7.5278129845 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7965152347 0.9161868066 0.7800369061 S2 -0.0456008000 3 C8_0 C -0.7995432923 0.7204249419 0.8660878282 C3 0.4517458000 2 C11_0 C -0.7085263871 0.9208703847 0.7793129306 C3 0.0995224000 2 N0_0 N -0.8565822767 0.6291662858 0.8995582209 N -0.5066723000 2 C9_0 C -0.7336312109 0.6601904699 0.8893036502 C3 -0.4854364000 2 C1_0 C -0.6728144485 1.0746065073 0.7292293383 C4 -0.1639421000 3 C10_0 C -0.6826258528 0.7752407055 0.8385242840 C3 -0.1193350000 2 C2_0 C -0.9211932296 0.6772510443 0.9420031685 C3 0.4659746000 2 H0_0 H -0.8504157509 0.5039526114 0.9105638071 H 0.3325750000 0 C0_0 C -0.7215846197 0.5056046287 0.9659470313 C2 0.5043514000 1 H1_0 H -0.6838861474 1.1730323219 0.8244653678 H 0.0677642000 0 H2_0 H -0.6880044122 1.1194315349 0.5977017210 H 0.0677642000 0 H3_0 H -0.6179536323 1.0540687383 0.7277930890 H 0.0677642000 0 H8_0 H -0.6285546736 0.7517068092 0.8520186129 H 0.1201610000 0 C3_0 C -0.9724899575 0.5585620545 0.9816543118 C3 -0.3694294000 2 C7_0 C -0.9408158255 0.8431650384 0.9520790908 C3 -0.1393062000 2 N2_0 N -0.7132300870 0.3782435579 1.0339367664 N -0.4826460000 1 N1_0 N -0.9600536755 0.3855867578 0.9778606009 N 0.6580224000 2 C4_0 C -1.0382357903 0.6076418783 1.0298756905 C3 -0.0094750000 2 C6_0 C -1.0054691708 0.8888078504 1.0027546376 C3 -0.1201610000 2 H7_0 H -0.9041108561 0.9389600900 0.9244814975 H 0.1201610000 0 O0_0 O -0.9005361397 0.3336639414 0.9504358818 O1 -0.3770620000 2 O1_0 O -1.0085027983 0.2899469612 1.0014913484 O1 -0.3770620000 2 C5_0 C -1.0548992456 0.7710627169 1.0426518676 C3 -0.1201610000 2 H4_0 H -1.0752128550 0.5129396127 1.0591208643 H 0.1201610000 0 H6_0 H -1.0168601607 1.0189517184 1.0119803318 H 0.1201610000 0 H5_0 H -1.1057828953 0.8058261640 1.0833132528 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1486 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.3240328553 _cell_length_b 7.1810047392 _cell_length_c 15.8479851170 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.3812633329 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6365124519 1.1619682686 -0.0851173058 S2 -0.0456008000 3 C8_0 C 0.6494097877 1.0908851747 0.0099493735 C3 0.4517458000 2 C11_0 C 0.5579184553 1.2084430481 -0.0202319716 C3 0.0995224000 2 N0_0 N 0.7048261485 1.0326884467 0.0121075781 N -0.5066723000 2 C9_0 C 0.5934054515 1.0997299880 0.0892224883 C3 -0.4854364000 2 C1_0 C 0.5173036841 1.2838461792 -0.0646257523 C4 -0.1639421000 3 C10_0 C 0.5420516159 1.1670465088 0.0706004193 C3 -0.1193350000 2 C2_0 C 0.7637022397 1.0130556437 -0.0558222507 C3 0.4659746000 2 H0_0 H 0.7040959194 0.9982250585 0.0761378553 H 0.3325750000 0 C0_0 C 0.5893648212 1.0500425910 0.1773240425 C2 0.5043514000 1 H1_0 H 0.4683150678 1.2777281574 -0.0151353086 H 0.0677642000 0 H2_0 H 0.5225373976 1.2029819801 -0.1261242991 H 0.0677642000 0 H3_0 H 0.5287515740 1.4300749121 -0.0854835980 H 0.0677642000 0 H8_0 H 0.4947281884 1.1793046772 0.1233440781 H 0.1201610000 0 C3_0 C 0.8138549901 0.9449094754 -0.0335707012 C3 -0.3694294000 2 C7_0 C 0.7786603413 1.0561146663 -0.1492707208 C3 -0.1393062000 2 N2_0 N 0.5863539210 1.0091115502 0.2505579801 N -0.4826460000 1 N1_0 N 0.8058222505 0.8972521815 0.0583848766 N 0.6580224000 2 C4_0 C 0.8742927899 0.9223071095 -0.1025640296 C3 -0.0094750000 2 C6_0 C 0.8386838043 1.0347467106 -0.2159031730 C3 -0.1201610000 2 H7_0 H 0.7428906382 1.1077935937 -0.1709164557 H 0.1201610000 0 O0_0 O 0.7531788296 0.9233032092 0.1244265217 O1 -0.3770620000 2 O1_0 O 0.8509688139 0.8315235549 0.0719151969 O1 -0.3770620000 2 C5_0 C 0.8870538472 0.9668622309 -0.1929697326 C3 -0.1201610000 2 H4_0 H 0.9103699547 0.8699077377 -0.0818890472 H 0.1201610000 0 H6_0 H 0.8475276108 1.0734055980 -0.2866088912 H 0.1201610000 0 H5_0 H 0.9341753152 0.9494175233 -0.2455713364 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1487 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 3_1 2 1' _symmetry_Int_Tables_number 152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 y,x,-z 5 x-y,-y,-z+2/3 6 -x,-x+y,-z+1/3 _cell_length_a 8.3618198569 _cell_length_b 8.3618198569 _cell_length_c 30.0099087620 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1657698540 0.1997176965 0.0784832812 S2 -0.0456008000 3 C8_0 C -0.3086091892 0.0019446977 0.0486014991 C3 0.4517458000 2 C11_0 C -0.3036369158 0.1214660944 0.1258444285 C3 0.0995224000 2 N0_0 N -0.2878883369 -0.0366095687 0.0053120934 N -0.5066723000 2 C9_0 C -0.4593923283 -0.1195946696 0.0751256612 C3 -0.4854364000 2 C1_0 C -0.2543463010 0.2347208749 0.1672928934 C4 -0.1639421000 3 C10_0 C -0.4540171404 -0.0490829723 0.1187330508 C3 -0.1193350000 2 C2_0 C -0.1549421605 0.0618376874 -0.0259501552 C3 0.4659746000 2 H0_0 H -0.3918637718 -0.1596533709 -0.0077684998 H 0.3325750000 0 C0_0 C -0.6043845624 -0.2879595630 0.0589527195 C2 0.5043514000 1 H1_0 H -0.2120893163 0.3797027580 0.1603976321 H 0.0677642000 0 H2_0 H -0.1419619862 0.2326713676 0.1858775306 H 0.0677642000 0 H3_0 H -0.3751985053 0.1765831960 0.1893202198 H 0.0677642000 0 H8_0 H -0.5609378585 -0.1207849846 0.1436587625 H 0.1201610000 0 C3_0 C -0.1749620080 -0.0047090234 -0.0708888494 C3 -0.3694294000 2 C7_0 C 0.0065971620 0.2301355460 -0.0162495830 C3 -0.1393062000 2 N2_0 N -0.7261964442 -0.4268077138 0.0452703358 N -0.4826460000 1 N1_0 N -0.3297003815 -0.1753893319 -0.0852676977 N 0.6580224000 2 C4_0 C -0.0400685925 0.0977137471 -0.1031665231 C3 -0.0094750000 2 C6_0 C 0.1388460790 0.3268084640 -0.0483656560 C3 -0.1201610000 2 H7_0 H 0.0339469660 0.2878019124 0.0171718996 H 0.1201610000 0 O0_0 O -0.4488526569 -0.2786291384 -0.0567870373 O1 -0.3770620000 2 O1_0 O -0.3449434734 -0.2205520462 -0.1254212681 O1 -0.3770620000 2 C5_0 C 0.1159490222 0.2619484926 -0.0923745699 C3 -0.1201610000 2 H4_0 H -0.0635897964 0.0430676069 -0.1367945479 H 0.1201610000 0 H6_0 H 0.2621577883 0.4547657911 -0.0389573844 H 0.1201610000 0 H5_0 H 0.2195944497 0.3401150547 -0.1175879707 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1488 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 7.7788741141 _cell_length_b 18.9848690382 _cell_length_c 15.9715722133 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1636643068 0.4200402523 0.0960276243 S2 -0.0456008000 3 C8_0 C -0.1844280629 0.3985706791 0.2006752667 C3 0.4517458000 2 C11_0 C -0.2758624329 0.4989760174 0.1083264371 C3 0.0995224000 2 N0_0 N -0.1199693037 0.3406715663 0.2414762868 N -0.5066723000 2 C9_0 C -0.2761170039 0.4511369431 0.2433286778 C3 -0.4854364000 2 C1_0 C -0.3012265809 0.5490838883 0.0375719396 C4 -0.1639421000 3 C10_0 C -0.3271358607 0.5074087076 0.1896765266 C3 -0.1193350000 2 C2_0 C -0.0432754966 0.2800238294 0.2136957001 C3 0.4659746000 2 H0_0 H -0.1296451253 0.3405370992 0.3064171621 H 0.3325750000 0 C0_0 C -0.3128445180 0.4460490971 0.3293456481 C2 0.5043514000 1 H1_0 H -0.3583909178 0.5233386207 -0.0172372241 H 0.0677642000 0 H2_0 H -0.1781651805 0.5722768483 0.0178920640 H 0.0677642000 0 H3_0 H -0.3860564182 0.5918914963 0.0582524463 H 0.0677642000 0 H8_0 H -0.4002674523 0.5526537789 0.2113789804 H 0.1201610000 0 C3_0 C 0.0238133623 0.2304356663 0.2731303662 C3 -0.3694294000 2 C7_0 C -0.0259959433 0.2627917870 0.1280969382 C3 -0.1393062000 2 N2_0 N -0.3406854977 0.4396632683 0.4010371398 N -0.4826460000 1 N1_0 N 0.0176311666 0.2418100233 0.3620863258 N 0.6580224000 2 C4_0 C 0.1031327788 0.1679957133 0.2460514424 C3 -0.0094750000 2 C6_0 C 0.0530086740 0.2009969640 0.1028653396 C3 -0.1201610000 2 H7_0 H -0.0760050940 0.2980207385 0.0802054798 H 0.1201610000 0 O0_0 O 0.0928306271 0.2002481705 0.4097183968 O1 -0.3770620000 2 O1_0 O -0.0646698129 0.2946800475 0.3903047418 O1 -0.3770620000 2 C5_0 C 0.1184794403 0.1530230161 0.1617818895 C3 -0.1201610000 2 H4_0 H 0.1502285025 0.1320235508 0.2938114348 H 0.1201610000 0 H6_0 H 0.0625522865 0.1905198716 0.0359676246 H 0.1201610000 0 H5_0 H 0.1794839186 0.1042910619 0.1415060159 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1489 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9038818467 _cell_length_b 35.7979389630 _cell_length_c 8.5593321856 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.7229302180 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2085123078 -0.1044658012 -0.1488234475 S2 -0.0456008000 3 C8_0 C -0.0660771927 -0.1000199536 0.0394905480 C3 0.4517458000 2 C11_0 C -0.0787685285 -0.0597800680 -0.2004824073 C3 0.0995224000 2 N0_0 N -0.1105996359 -0.1250510119 0.1602836015 N -0.5066723000 2 C9_0 C 0.0890705994 -0.0649713687 0.0584470491 C3 -0.4854364000 2 C1_0 C -0.1468191145 -0.0453998767 -0.3602130478 C4 -0.1639421000 3 C10_0 C 0.0773373559 -0.0423925974 -0.0785154222 C3 -0.1193350000 2 C2_0 C -0.2530244893 -0.1598983535 0.1637875794 C3 0.4659746000 2 H0_0 H -0.0536861180 -0.1157893185 0.2713739462 H 0.3325750000 0 C0_0 C 0.2429033482 -0.0538234497 0.1980803300 C2 0.5043514000 1 H1_0 H -0.2429112805 -0.0166025498 -0.3528718546 H 0.0677642000 0 H2_0 H -0.3372115060 -0.0621601002 -0.4207266716 H 0.0677642000 0 H3_0 H 0.0854848182 -0.0453924296 -0.4350684757 H 0.0677642000 0 H8_0 H 0.1819620993 -0.0142488730 -0.0856038021 H 0.1201610000 0 C3_0 C -0.3266278459 -0.1783845716 0.3097011914 C3 -0.3694294000 2 C7_0 C -0.3372904144 -0.1796230583 0.0263307971 C3 -0.1393062000 2 N2_0 N 0.3778992968 -0.0448264633 0.3130002551 N -0.4826460000 1 N1_0 N -0.2475613793 -0.1622431368 0.4582536516 N 0.6580224000 2 C4_0 C -0.4800240998 -0.2139062989 0.3129857778 C3 -0.0094750000 2 C6_0 C -0.4860241839 -0.2146370523 0.0330156962 C3 -0.1201610000 2 H7_0 H -0.2784431645 -0.1676415206 -0.0879475086 H 0.1201610000 0 O0_0 O -0.3355130568 -0.1788857164 0.5808884804 O1 -0.3770620000 2 O1_0 O -0.0876300544 -0.1315093251 0.4611999153 O1 -0.3770620000 2 C5_0 C -0.5591228011 -0.2323064868 0.1766766070 C3 -0.1201610000 2 H4_0 H -0.5337952224 -0.2262311874 0.4270558846 H 0.1201610000 0 H6_0 H -0.5465881727 -0.2285543134 -0.0762603145 H 0.1201610000 0 H5_0 H -0.6742629171 -0.2600285190 0.1797930747 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1490 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.2426769927 _cell_length_b 4.0014018059 _cell_length_c 15.7036993093 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.5252565665 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0661855982 0.2395082359 -0.1378107639 S2 -0.0456008000 3 C8_0 C 0.0946831769 0.1660347126 -0.2201478768 C3 0.4517458000 2 C11_0 C -0.0093997041 0.4297341237 -0.2251590700 C3 0.0995224000 2 N0_0 N 0.1549642823 0.0115626414 -0.2019471764 N -0.5066723000 2 C9_0 C 0.0470729851 0.2928147023 -0.3127165380 C3 -0.4854364000 2 C1_0 C -0.0607329609 0.5513026974 -0.1974273159 C4 -0.1639421000 3 C10_0 C -0.0118760762 0.4404696868 -0.3140508256 C3 -0.1193350000 2 C2_0 C 0.2063100876 -0.1392619559 -0.1198796781 C3 0.4659746000 2 H0_0 H 0.1643898389 -0.0071632870 -0.2602926600 H 0.3325750000 0 C0_0 C 0.0582251053 0.2742570177 -0.3934424698 C2 0.5043514000 1 H1_0 H -0.1014695206 0.6937747524 -0.2578581872 H 0.0677642000 0 H2_0 H -0.0362888210 0.7120808427 -0.1323254601 H 0.0677642000 0 H3_0 H -0.0857927799 0.3432528863 -0.1810565516 H 0.0677642000 0 H8_0 H -0.0541853855 0.5535636266 -0.3790005250 H 0.1201610000 0 C3_0 C 0.2636633825 -0.2923570001 -0.1227926809 C3 -0.3694294000 2 C7_0 C 0.2061867137 -0.1573214174 -0.0300146482 C3 -0.1393062000 2 N2_0 N 0.0691072216 0.2563688006 -0.4591088562 N -0.4826460000 1 N1_0 N 0.2685117521 -0.3098179625 -0.2103406430 N 0.6580224000 2 C4_0 C 0.3174861146 -0.4438103894 -0.0388354120 C3 -0.0094750000 2 C6_0 C 0.2593198357 -0.3091695731 0.0513432232 C3 -0.1201610000 2 H7_0 H 0.1635707830 -0.0532524226 -0.0232913283 H 0.1201610000 0 O0_0 O 0.2234120336 -0.1647761184 -0.2873160491 O1 -0.3770620000 2 O1_0 O 0.3168248290 -0.4709958357 -0.2095594488 O1 -0.3770620000 2 C5_0 C 0.3157879942 -0.4519601760 0.0478024000 C3 -0.1201610000 2 H4_0 H 0.3595144137 -0.5563477656 -0.0454882529 H 0.1201610000 0 H6_0 H 0.2569070241 -0.3187385417 0.1188957274 H 0.1201610000 0 H5_0 H 0.3570800860 -0.5738566212 0.1120510244 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1491 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 35.9232817991 _cell_length_b 9.6415619078 _cell_length_c 13.7495311813 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4791909164 0.7418789230 0.3876389652 S2 -0.0456008000 3 C8_0 C 0.4906715827 0.5681878286 0.3793958691 C3 0.4517458000 2 C11_0 C 0.5254638213 0.7952792524 0.3868395171 C3 0.0995224000 2 N0_0 N 0.4672045714 0.4563980809 0.3741553215 N -0.5066723000 2 C9_0 C 0.5295890855 0.5534188734 0.3764428029 C3 -0.4854364000 2 C1_0 C 0.5348148486 0.9460293831 0.3925991289 C4 -0.1639421000 3 C10_0 C 0.5486853434 0.6830553323 0.3807788759 C3 -0.1193350000 2 C2_0 C 0.4292021577 0.4445832285 0.3738249054 C3 0.4659746000 2 H0_0 H 0.4796144613 0.3593424894 0.3681690023 H 0.3325750000 0 C0_0 C 0.5466707282 0.4226608466 0.3677943762 C2 0.5043514000 1 H1_0 H 0.5125281713 1.0117050225 0.3634740621 H 0.0677642000 0 H2_0 H 0.5600925704 0.9677999610 0.3504699190 H 0.0677642000 0 H3_0 H 0.5396917213 0.9786428278 0.4683221359 H 0.0677642000 0 H8_0 H 0.5788599186 0.6910977694 0.3784297848 H 0.1201610000 0 C3_0 C 0.4120966558 0.3106476715 0.3635336976 C3 -0.3694294000 2 C7_0 C 0.4050337564 0.5593245770 0.3828209988 C3 -0.1393062000 2 N2_0 N 0.5595967367 0.3116566567 0.3598011426 N -0.4826460000 1 N1_0 N 0.4333376916 0.1849490869 0.3571251748 N 0.6580224000 2 C4_0 C 0.3731944541 0.2973214183 0.3592098124 C3 -0.0094750000 2 C6_0 C 0.3667564894 0.5433793189 0.3792408959 C3 -0.1201610000 2 H7_0 H 0.4164833144 0.6625236332 0.3938958158 H 0.1201610000 0 O0_0 O 0.4685572270 0.1914865048 0.3593040629 O1 -0.3770620000 2 O1_0 O 0.4169291472 0.0713785644 0.3507357186 O1 -0.3770620000 2 C5_0 C 0.3504005094 0.4123320859 0.3665995694 C3 -0.1201610000 2 H4_0 H 0.3613315534 0.1945001617 0.3492019726 H 0.1201610000 0 H6_0 H 0.3492176677 0.6350078835 0.3863653866 H 0.1201610000 0 H5_0 H 0.3202995352 0.3997182024 0.3644395442 H 0.1201610000 0 H3_1 H 0.3835510683 0.8301775972 0.2608411988 H 0.0677642000 0 C1_1 C 0.3614290845 0.8650583223 0.2111489370 C4 -0.1639421000 3 C11_1 C 0.3322357356 0.7569781161 0.1967875572 C3 0.0995224000 2 H1_1 H 0.3486506702 0.9584368596 0.2419969077 H 0.0677642000 0 H2_1 H 0.3745941584 0.8944748236 0.1420411874 H 0.0677642000 0 S0_1 S 0.3413253740 0.6104075187 0.1276924926 S2 -0.0456008000 3 C10_1 C 0.2970346158 0.7518587069 0.2343286396 C3 -0.1193350000 2 C8_1 C 0.2979664476 0.5385656079 0.1504150481 C3 0.4517458000 2 C9_1 C 0.2771631795 0.6283938663 0.2091445852 C3 -0.4854364000 2 H8_1 H 0.2850780712 0.8333443359 0.2790402733 H 0.1201610000 0 N0_1 N 0.2848821893 0.4193099845 0.1071361209 N -0.5066723000 2 C0_1 C 0.2401127680 0.6058523590 0.2391779508 C2 0.5043514000 1 C2_1 C 0.3052136018 0.3096712283 0.0714961168 C3 0.4659746000 2 H0_1 H 0.2571315392 0.4135394771 0.0879722438 H 0.3325750000 0 N2_1 N 0.2092893677 0.5938008324 0.2655643396 N -0.4826460000 1 C3_1 C 0.2891002987 0.2106795854 0.0063328128 C3 -0.3694294000 2 C7_1 C 0.3426985181 0.2878871268 0.0981023899 C3 -0.1393062000 2 N1_1 N 0.2510335784 0.2193195890 -0.0252158737 N 0.6580224000 2 C4_1 C 0.3103363353 0.1003244749 -0.0311814403 C3 -0.0094750000 2 C6_1 C 0.3632741606 0.1794480783 0.0600884895 C3 -0.1201610000 2 H7_1 H 0.3555517256 0.3560797956 0.1513850746 H 0.1201610000 0 O0_1 O 0.2301501035 0.3125620849 0.0095550485 O1 -0.3770620000 2 O1_1 O 0.2394814061 0.1340926240 -0.0866441338 O1 -0.3770620000 2 C5_1 C 0.3473560366 0.0855482400 -0.0060508466 C3 -0.1201610000 2 H4_1 H 0.2969829157 0.0272323396 -0.0803309739 H 0.1201610000 0 H6_1 H 0.3921903467 0.1690348564 0.0830498378 H 0.1201610000 0 H5_1 H 0.3638375911 0.0016413210 -0.0370720648 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1492 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.0626384455 _cell_length_b 15.6899721698 _cell_length_c 21.7836356340 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5955290341 0.4298555241 0.2064536962 S2 -0.0456008000 3 C8_0 C 0.6026394414 0.3233060138 0.2263417543 C3 0.4517458000 2 C11_0 C 0.6032857126 0.4078692576 0.1282831450 C3 0.0995224000 2 N0_0 N 0.6054747203 0.2895370061 0.2844486045 N -0.5066723000 2 C9_0 C 0.6104485226 0.2724667537 0.1732459984 C3 -0.4854364000 2 C1_0 C 0.6017778700 0.4783992520 0.0826650519 C4 -0.1639421000 3 C10_0 C 0.6111235379 0.3219505270 0.1181979026 C3 -0.1193350000 2 C2_0 C 0.6090218463 0.3273605666 0.3411794555 C3 0.4659746000 2 H0_0 H 0.6152135918 0.2237364846 0.2879483360 H 0.3325750000 0 C0_0 C 0.6192221461 0.1828365132 0.1751737976 C2 0.5043514000 1 H1_0 H 0.4665172221 0.5130180233 0.0827591662 H 0.0677642000 0 H2_0 H 0.6254131096 0.4521493648 0.0366234687 H 0.0677642000 0 H3_0 H 0.7128613925 0.5252156366 0.0931784872 H 0.0677642000 0 H8_0 H 0.6172399717 0.2944196151 0.0724673238 H 0.1201610000 0 C3_0 C 0.6344447383 0.2765675173 0.3953204928 C3 -0.3694294000 2 C7_0 C 0.5913656414 0.4162251997 0.3499444776 C3 -0.1393062000 2 N2_0 N 0.6252559242 0.1082421440 0.1771214630 N -0.4826460000 1 N1_0 N 0.6623243204 0.1861362841 0.3933129963 N 0.6580224000 2 C4_0 C 0.6396831848 0.3146688648 0.4536835292 C3 -0.0094750000 2 C6_0 C 0.5980364121 0.4522832332 0.4078140176 C3 -0.1201610000 2 H7_0 H 0.5688471512 0.4587021366 0.3112452149 H 0.1201610000 0 O0_0 O 0.6446176709 0.1469894627 0.3428223625 O1 -0.3770620000 2 O1_0 O 0.7047493431 0.1475210510 0.4416687825 O1 -0.3770620000 2 C5_0 C 0.6209152543 0.4016344939 0.4604100868 C3 -0.1201610000 2 H4_0 H 0.6610327821 0.2730769118 0.4929213816 H 0.1201610000 0 H6_0 H 0.5869491955 0.5213252033 0.4115904195 H 0.1201610000 0 H5_0 H 0.6253654621 0.4302659426 0.5058605589 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1493 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.4334589582 _cell_length_b 3.8167191807 _cell_length_c 15.0911736989 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.9488327354 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0883331395 0.5110680245 0.9470575331 S2 -0.0456008000 3 C8_0 C 0.0976368054 0.6540306032 1.0575097424 C3 0.4517458000 2 C11_0 C 0.0474900692 0.5830477369 0.9401377391 C3 0.0995224000 2 N0_0 N 0.1274582076 0.6809948529 1.1112905399 N -0.5066723000 2 C9_0 C 0.0696182669 0.7552820458 1.0875244753 C3 -0.4854364000 2 C1_0 C 0.0242711993 0.5072661747 0.8552111341 C4 -0.1639421000 3 C10_0 C 0.0414894084 0.7140873534 1.0196727203 C3 -0.1193350000 2 C2_0 C 0.1576844193 0.6241789093 1.0948837715 C3 0.4659746000 2 H0_0 H 0.1283555935 0.7773636029 1.1761135583 H 0.3325750000 0 C0_0 C 0.0699826754 0.8896910232 1.1745246453 C2 0.5043514000 1 H1_0 H 0.0004482459 0.6064948740 0.8608046147 H 0.0677642000 0 H2_0 H 0.0223456870 0.2252235537 0.8407654182 H 0.0677642000 0 H3_0 H 0.0318699277 0.6329387260 0.7972992604 H 0.0677642000 0 H8_0 H 0.0175843168 0.7814180933 1.0302327808 H 0.1201610000 0 C3_0 C 0.1852237685 0.7120652244 1.1624531446 C3 -0.3694294000 2 C7_0 C 0.1637240284 0.4830581136 1.0131331616 C3 -0.1393062000 2 N2_0 N 0.0706931507 1.0025451019 1.2470810437 N -0.4826460000 1 N1_0 N 0.1826252991 0.8644073708 1.2477943261 N 0.6580224000 2 C4_0 C 0.2164370120 0.6583160686 1.1466199796 C3 -0.0094750000 2 C6_0 C 0.1946948758 0.4336749979 0.9988613064 C3 -0.1201610000 2 H7_0 H 0.1438957057 0.4090208075 0.9596033987 H 0.1201610000 0 O0_0 O 0.2075335848 0.9541901186 1.3011875537 O1 -0.3770620000 2 O1_0 O 0.1551355369 0.9069984309 1.2675674015 O1 -0.3770620000 2 C5_0 C 0.2213257467 0.5205152461 1.0657810764 C3 -0.1201610000 2 H4_0 H 0.2365779510 0.7275546271 1.1996186460 H 0.1201610000 0 H6_0 H 0.1980705184 0.3219947240 0.9348086690 H 0.1201610000 0 H5_0 H 0.2457029855 0.4802048501 1.0550606409 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1494 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5386792661 _cell_length_b 13.5994020663 _cell_length_c 10.7703669730 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.0871467676 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8136788595 0.1581642926 0.7223659574 S2 -0.0456008000 3 C8_0 C -0.7509953371 0.0729438499 0.6286699058 C3 0.4517458000 2 C11_0 C -0.6573795076 0.1265414563 0.8642561943 C3 0.0995224000 2 N0_0 N -0.8205082347 0.0538389137 0.4981122115 N -0.5066723000 2 C9_0 C -0.6124106494 0.0218079618 0.7064052030 C3 -0.4854364000 2 C1_0 C -0.6488187326 0.1738400118 0.9909291798 C4 -0.1639421000 3 C10_0 C -0.5597710495 0.0544285917 0.8388811256 C3 -0.1193350000 2 C2_0 C -0.9386443688 0.1011758742 0.4008831017 C3 0.4659746000 2 H0_0 H -0.7662270314 -0.0022163188 0.4607795906 H 0.3325750000 0 C0_0 C -0.5397517574 -0.0554055066 0.6565860197 C2 0.5043514000 1 H1_0 H -0.6495861249 0.2543063528 0.9836487345 H 0.0677642000 0 H2_0 H -0.5339405136 0.1523379546 1.0654154647 H 0.0677642000 0 H3_0 H -0.7514516930 0.1499679200 1.0254678885 H 0.0677642000 0 H8_0 H -0.4512635752 0.0251511803 0.9117240497 H 0.1201610000 0 C3_0 C -0.9617100801 0.0763019908 0.2670210627 C3 -0.3694294000 2 C7_0 C -1.0408573682 0.1760881149 0.4242013570 C3 -0.1393062000 2 N2_0 N -0.4836795622 -0.1207602094 0.6135218383 N -0.4826460000 1 N1_0 N -0.8607354842 0.0047564946 0.2304271607 N 0.6580224000 2 C4_0 C -1.0819283726 0.1235585818 0.1649906766 C3 -0.0094750000 2 C6_0 C -1.1584580456 0.2220946819 0.3224470205 C3 -0.1201610000 2 H7_0 H -1.0297090792 0.1969578554 0.5240733592 H 0.1201610000 0 O0_0 O -0.7807457315 -0.0566829032 0.3145198976 O1 -0.3770620000 2 O1_0 O -0.8535883818 0.0050170445 0.1164702220 O1 -0.3770620000 2 C5_0 C -1.1806447125 0.1958465268 0.1918297950 C3 -0.1201610000 2 H4_0 H -1.0950323232 0.1003966506 0.0654674910 H 0.1201610000 0 H6_0 H -1.2356255623 0.2793048983 0.3439758652 H 0.1201610000 0 H5_0 H -1.2739755319 0.2327256605 0.1130489797 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1495 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.5460897133 _cell_length_b 14.8649089156 _cell_length_c 15.1645104456 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.5314767267 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4477991913 0.8845350601 0.1610523949 S2 -0.0456008000 3 C8_0 C -0.3786072360 0.8224346801 0.0608659101 C3 0.4517458000 2 C11_0 C -0.6865569416 0.9437380206 0.1323543307 C3 0.0995224000 2 N0_0 N -0.2049562803 0.7553188348 0.0349005805 N -0.5066723000 2 C9_0 C -0.5359744611 0.8489347990 0.0067518047 C3 -0.4854364000 2 C1_0 C -0.8399219022 1.0099048265 0.1974440532 C4 -0.1639421000 3 C10_0 C -0.7091120916 0.9174602892 0.0485861424 C3 -0.1193350000 2 C2_0 C -0.0483506638 0.7144108528 0.0791068967 C3 0.4659746000 2 H0_0 H -0.1939234677 0.7242893771 -0.0274052944 H 0.3325750000 0 C0_0 C -0.5272805868 0.8080444769 -0.0776354493 C2 0.5043514000 1 H1_0 H -0.9343987594 0.9783794849 0.2631389387 H 0.0677642000 0 H2_0 H -0.9829160526 1.0383073501 0.1675736419 H 0.0677642000 0 H3_0 H -0.7279963107 1.0660569200 0.2123197061 H 0.0677642000 0 H8_0 H -0.8470132835 0.9453387765 0.0168885283 H 0.1201610000 0 C3_0 C 0.1102364587 0.6417302758 0.0362083858 C3 -0.3694294000 2 C7_0 C -0.0307526486 0.7414073242 0.1663541507 C3 -0.1393062000 2 N2_0 N -0.5177682975 0.7726659346 -0.1475562095 N -0.4826460000 1 N1_0 N 0.1043764392 0.6050236467 -0.0508516249 N 0.6580224000 2 C4_0 C 0.2811750070 0.6028176705 0.0787355749 C3 -0.0094750000 2 C6_0 C 0.1402035231 0.7026569672 0.2066634766 C3 -0.1201610000 2 H7_0 H -0.1530219273 0.7935939673 0.2038147507 H 0.1201610000 0 O0_0 O -0.0423784869 0.6388953733 -0.0933312375 O1 -0.3770620000 2 O1_0 O 0.2424055032 0.5402951979 -0.0830730488 O1 -0.3770620000 2 C5_0 C 0.2997668187 0.6334819758 0.1625744892 C3 -0.1201610000 2 H4_0 H 0.3989203076 0.5482309942 0.0440773324 H 0.1201610000 0 H6_0 H 0.1517552840 0.7270911602 0.2731391640 H 0.1201610000 0 H5_0 H 0.4363474250 0.6038855282 0.1939255100 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1496 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 8.5954981179 _cell_length_b 35.7420172654 _cell_length_c 3.9107959796 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0741368886 0.8542887049 0.6812917188 S2 -0.0456008000 3 C8_0 C -0.1148829185 0.8499256423 0.8234200098 C3 0.4517458000 2 C11_0 C 0.1248938700 0.8098005181 0.8171755775 C3 0.0995224000 2 N0_0 N -0.2349128270 0.8749003755 0.7775516636 N -0.5066723000 2 C9_0 C -0.1349326623 0.8150152506 0.9822582721 C3 -0.4854364000 2 C1_0 C 0.2850095192 0.7954363077 0.7530746796 C4 -0.1639421000 3 C10_0 C 0.0019074626 0.7924956261 0.9739666082 C3 -0.1193350000 2 C2_0 C -0.2379122403 0.9096305475 0.6316145392 C3 0.4659746000 2 H0_0 H -0.3457307865 0.8657351916 0.8395406447 H 0.3325750000 0 C0_0 C -0.2754438616 0.8039535368 1.1368372065 C2 0.5043514000 1 H1_0 H 0.2794586924 0.7667416323 0.6532247964 H 0.0677642000 0 H2_0 H 0.3553938387 0.7950537545 0.9875415101 H 0.0677642000 0 H3_0 H 0.3485518607 0.8125107699 0.5674592803 H 0.0677642000 0 H8_0 H 0.0083006315 0.7644685332 1.0819103657 H 0.1201610000 0 C3_0 C -0.3829785560 0.9281735919 0.5639657269 C3 -0.3694294000 2 C7_0 C -0.1008968146 0.9291527040 0.5377976421 C3 -0.1393062000 2 N2_0 N -0.3910872942 0.7949690789 1.2723093494 N -0.4826460000 1 N1_0 N -0.5310771007 0.9120710045 0.6499097569 N 0.6580224000 2 C4_0 C -0.3858187243 0.9636790556 0.4095729403 C3 -0.0094750000 2 C6_0 C -0.1071459263 0.9640980151 0.3870598387 C3 -0.1201610000 2 H7_0 H 0.0127410683 0.9170576631 0.5903244627 H 0.1201610000 0 O0_0 O -0.6528314192 0.9286743579 0.5657835024 O1 -0.3770620000 2 O1_0 O -0.5343965823 0.8813746445 0.8116141735 O1 -0.3770620000 2 C5_0 C -0.2498691634 0.9819310904 0.3219438577 C3 -0.1201610000 2 H4_0 H -0.4991623689 0.9761425793 0.3613304622 H 0.1201610000 0 H6_0 H 0.0018723719 0.9778074353 0.3190158119 H 0.1201610000 0 H5_0 H -0.2544368134 1.0096391784 0.2061544868 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1497 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 7.2242240194 _cell_length_b 11.7518280122 _cell_length_c 14.2233778444 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5217623538 0.7105346727 0.5138127842 S2 -0.0456008000 3 C8_0 C 0.4503469106 0.6931332564 0.6284267313 C3 0.4517458000 2 C11_0 C 0.5374220075 0.8572731497 0.5240324033 C3 0.0995224000 2 N0_0 N 0.4118313039 0.5924520401 0.6729053469 N -0.5066723000 2 C9_0 C 0.4349614158 0.7995873585 0.6727253040 C3 -0.4854364000 2 C1_0 C 0.6007746518 0.9259836433 0.4419945657 C4 -0.1639421000 3 C10_0 C 0.4859140550 0.8916125824 0.6122750505 C3 -0.1193350000 2 C2_0 C 0.4315423059 0.4815589701 0.6445492706 C3 0.4659746000 2 H0_0 H 0.3609623542 0.5972795750 0.7410149911 H 0.3325750000 0 C0_0 C 0.3686351553 0.8119508969 0.7651936018 C2 0.5043514000 1 H1_0 H 0.7323312578 0.8938202746 0.4135955105 H 0.0677642000 0 H2_0 H 0.6212444687 1.0151229541 0.4621829586 H 0.0677642000 0 H3_0 H 0.4978827936 0.9232682014 0.3849909326 H 0.0677642000 0 H8_0 H 0.4848910891 0.9799779494 0.6350015989 H 0.1201610000 0 C3_0 C 0.3803032265 0.3906600723 0.7066633021 C3 -0.3694294000 2 C7_0 C 0.5016284221 0.4497330636 0.5555942805 C3 -0.1393062000 2 N2_0 N 0.3087298357 0.8204595339 0.8414606460 N -0.4826460000 1 N1_0 N 0.2923814725 0.4099735301 0.7956126112 N 0.6580224000 2 C4_0 C 0.4084282883 0.2763695574 0.6809797475 C3 -0.0094750000 2 C6_0 C 0.5261995277 0.3368407237 0.5311547679 C3 -0.1201610000 2 H7_0 H 0.5390785661 0.5139458255 0.5041360899 H 0.1201610000 0 O0_0 O 0.2781132261 0.5107841060 0.8270089851 O1 -0.3770620000 2 O1_0 O 0.2288199350 0.3272744697 0.8398827846 O1 -0.3770620000 2 C5_0 C 0.4823396531 0.2491719862 0.5944086144 C3 -0.1201610000 2 H4_0 H 0.3687803371 0.2113771157 0.7314939307 H 0.1201610000 0 H6_0 H 0.5803698035 0.3161700967 0.4617878914 H 0.1201610000 0 H5_0 H 0.5048049455 0.1608401769 0.5745683399 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1498 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.6546173798 _cell_length_b 12.1079605016 _cell_length_c 15.8328550825 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.0050306681 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1067845420 0.5585507270 -0.8276568318 S2 -0.0456008000 3 C8_0 C -0.1313824992 0.5048882641 -0.9192509314 C3 0.4517458000 2 C11_0 C -0.1234424499 0.6939810037 -0.8559135367 C3 0.0995224000 2 N0_0 N -0.1301397743 0.3958463124 -0.9428859531 N -0.5066723000 2 C9_0 C -0.1505085249 0.5911406919 -0.9706509816 C3 -0.4854364000 2 C1_0 C -0.1153953812 0.7869281268 -0.7968894344 C4 -0.1639421000 3 C10_0 C -0.1457412724 0.6977387907 -0.9334995186 C3 -0.1193350000 2 C2_0 C -0.1217011008 0.3010394055 -0.8986953275 C3 0.4659746000 2 H0_0 H -0.1369626491 0.3784589964 -1.0046112250 H 0.3325750000 0 C0_0 C -0.1725652197 0.5735039143 -1.0498750880 C2 0.5043514000 1 H1_0 H -0.1514419330 0.7665432287 -0.7247395533 H 0.0677642000 0 H2_0 H -0.1559316674 0.8591633607 -0.8104862810 H 0.0677642000 0 H3_0 H -0.0332923623 0.8092610845 -0.8097337048 H 0.0677642000 0 H8_0 H -0.1605155695 0.7743037901 -0.9628318102 H 0.1201610000 0 C3_0 C -0.1155747162 0.1952948405 -0.9413914545 C3 -0.3694294000 2 C7_0 C -0.1194742099 0.3011696374 -0.8102606553 C3 -0.1393062000 2 N2_0 N -0.1910233929 0.5599572985 -1.1159414184 N -0.4826460000 1 N1_0 N -0.1233922664 0.1824552108 -1.0287515780 N 0.6580224000 2 C4_0 C -0.1027863854 0.0980892758 -0.8978312926 C3 -0.0094750000 2 C6_0 C -0.1095684972 0.2041249351 -0.7678985950 C3 -0.1201610000 2 H7_0 H -0.1299140169 0.3774228406 -0.7717312314 H 0.1201610000 0 O0_0 O -0.1386650696 0.2672540517 -1.0697514819 O1 -0.3770620000 2 O1_0 O -0.1151196375 0.0888612966 -1.0634297287 O1 -0.3770620000 2 C5_0 C -0.0987981229 0.1018078386 -0.8119972271 C3 -0.1201610000 2 H4_0 H -0.0979947872 0.0204495745 -0.9334853519 H 0.1201610000 0 H6_0 H -0.1107151530 0.2084627485 -0.6988338187 H 0.1201610000 0 H5_0 H -0.0892183809 0.0263266398 -0.7784648873 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1499 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.7876689972 _cell_length_b 5.3207237495 _cell_length_c 15.0622263286 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.0071309643 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3569319792 0.3909583918 -0.4258081457 S2 -0.0456008000 3 C8_0 C -0.3524088295 0.5075944242 -0.5347254068 C3 0.4517458000 2 C11_0 C -0.3153577989 0.1664837913 -0.4645454878 C3 0.0995224000 2 N0_0 N -0.3772708726 0.6970075156 -0.5596577199 N -0.5066723000 2 C9_0 C -0.3188016945 0.3761594324 -0.5988539852 C3 -0.4854364000 2 C1_0 C -0.3026875557 -0.0076011371 -0.3980371827 C4 -0.1639421000 3 C10_0 C -0.2984541200 0.1821705510 -0.5578382616 C3 -0.1193350000 2 C2_0 C -0.4089068005 0.8563416664 -0.5087493168 C3 0.4659746000 2 H0_0 H -0.3706484699 0.7371620254 -0.6291987860 H 0.3325750000 0 C0_0 C -0.3054110441 0.4397401850 -0.6927778731 C2 0.5043514000 1 H1_0 H -0.3316251408 -0.1137852395 -0.3575847332 H 0.0677642000 0 H2_0 H -0.2886456634 0.0954987841 -0.3486985200 H 0.0677642000 0 H3_0 H -0.2775299931 -0.1423347784 -0.4351226695 H 0.0677642000 0 H8_0 H -0.2715416452 0.0634891600 -0.5975131741 H 0.1201610000 0 C3_0 C -0.4274474260 1.0551790186 -0.5521726030 C3 -0.3694294000 2 C7_0 C -0.4247973607 0.8399085329 -0.4119747631 C3 -0.1393062000 2 N2_0 N -0.2938972804 0.4971818590 -0.7703756518 N -0.4826460000 1 N1_0 N -0.4145516051 1.0969250699 -0.6495069274 N 0.6580224000 2 C4_0 C -0.4593897788 1.2222198449 -0.4999341035 C3 -0.0094750000 2 C6_0 C -0.4560828186 1.0071350914 -0.3622361770 C3 -0.1201610000 2 H7_0 H -0.4119665158 0.6965657948 -0.3740785170 H 0.1201610000 0 O0_0 O -0.4303145146 1.2811825751 -0.6822669044 O1 -0.3770620000 2 O1_0 O -0.3876195730 0.9448725543 -0.7006868275 O1 -0.3770620000 2 C5_0 C -0.4739417009 1.2006658739 -0.4055576156 C3 -0.1201610000 2 H4_0 H -0.4719648393 1.3678490964 -0.5373213785 H 0.1201610000 0 H6_0 H -0.4659386522 0.9860635478 -0.2878457606 H 0.1201610000 0 H5_0 H -0.4985860134 1.3321703693 -0.3657733707 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1500 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.5614883785 _cell_length_b 12.4006467458 _cell_length_c 14.0486745127 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.5517078691 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4318619815 0.5180033581 -0.4043813515 S2 -0.0456008000 3 C8_0 C -0.3454216972 0.5659190404 -0.3686719091 C3 0.4517458000 2 C11_0 C -0.4022694181 0.3840491658 -0.3970921544 C3 0.0995224000 2 N0_0 N -0.3205105729 0.6713401104 -0.3652665305 N -0.5066723000 2 C9_0 C -0.2962101634 0.4791258605 -0.3508889270 C3 -0.4854364000 2 C1_0 C -0.4548701805 0.2947331359 -0.4196093533 C4 -0.1639421000 3 C10_0 C -0.3292497020 0.3767414071 -0.3679779825 C3 -0.1193350000 2 C2_0 C -0.3625078092 0.7662865158 -0.3723755171 C3 0.4659746000 2 H0_0 H -0.2570239016 0.6852166948 -0.3599168015 H 0.3325750000 0 C0_0 C -0.2215233604 0.4920652577 -0.3206634915 C2 0.5043514000 1 H1_0 H -0.4309676626 0.2179002116 -0.4005564332 H 0.0677642000 0 H2_0 H -0.4411720599 0.2931321653 -0.5031419393 H 0.0677642000 0 H3_0 H -0.5322434698 0.3011271434 -0.3735131503 H 0.0677642000 0 H8_0 H -0.3008181795 0.3001807848 -0.3565924079 H 0.1201610000 0 C3_0 C -0.3136606156 0.8668617604 -0.3826566384 C3 -0.3694294000 2 C7_0 C -0.4540619662 0.7708255178 -0.3697376103 C3 -0.1393062000 2 N2_0 N -0.1593208238 0.5012787921 -0.2952866766 N -0.4826460000 1 N1_0 N -0.2219819467 0.8737588584 -0.3817227272 N 0.6580224000 2 C4_0 C -0.3548616566 0.9643124372 -0.3932373259 C3 -0.0094750000 2 C6_0 C -0.4931488924 0.8677035304 -0.3804611292 C3 -0.1201610000 2 H7_0 H -0.4971866544 0.6981719691 -0.3543711213 H 0.1201610000 0 O0_0 O -0.1829967872 0.7883510988 -0.3690634288 O1 -0.3770620000 2 O1_0 O -0.1819630107 0.9628595555 -0.3932537125 O1 -0.3770620000 2 C5_0 C -0.4435590704 0.9652077388 -0.3935327708 C3 -0.1201610000 2 H4_0 H -0.3154108004 1.0382653894 -0.3988214406 H 0.1201610000 0 H6_0 H -0.5646259238 0.8676194027 -0.3766068793 H 0.1201610000 0 H5_0 H -0.4758056066 1.0407094499 -0.4011149832 H 0.1201610000 0 O0_1 O -0.3130017807 0.6376648920 -0.6488878335 O1 -0.3770620000 2 N1_1 N -0.2720376054 0.7230628746 -0.6395807324 N 0.6580224000 2 O1_1 O -0.3089335449 0.8132542573 -0.6335338337 O1 -0.3770620000 2 C3_1 C -0.1816222491 0.7143797943 -0.6356845795 C3 -0.3694294000 2 C2_1 C -0.1383665808 0.6124800120 -0.6345124077 C3 0.4659746000 2 C4_1 C -0.1364259040 0.8117622223 -0.6333446604 C3 -0.0094750000 2 N0_1 N -0.1819690658 0.5178775059 -0.6394838778 N -0.5066723000 2 C7_1 C -0.0498232608 0.6154882627 -0.6294704995 C3 -0.1393062000 2 C5_1 C -0.0499745292 0.8114411361 -0.6277304035 C3 -0.1201610000 2 H4_1 H -0.1710376937 0.8864435724 -0.6380071209 H 0.1201610000 0 C8_1 C -0.1594959418 0.4124149289 -0.6317049566 C3 0.4517458000 2 H0_1 H -0.2429838191 0.5322309231 -0.6498600515 H 0.3325750000 0 C6_1 C -0.0072174886 0.7123671421 -0.6258239901 C3 -0.1201610000 2 H7_1 H -0.0109409786 0.5414525323 -0.6334828001 H 0.1201610000 0 H5_1 H -0.0151752194 0.8870351349 -0.6258661513 H 0.1201610000 0 S0_1 S -0.0795219533 0.3647288689 -0.5862124715 S2 -0.0456008000 3 C9_1 C -0.2056794997 0.3254576705 -0.6540287200 C3 -0.4854364000 2 H6_1 H 0.0619851282 0.7101101597 -0.6237976221 H 0.1201610000 0 C11_1 C -0.1074293076 0.2306102729 -0.5958639419 C3 0.0995224000 2 C0_1 C -0.2744386826 0.3390974036 -0.6931295632 C2 0.5043514000 1 C10_1 C -0.1756074296 0.2230895386 -0.6325539757 C3 -0.1193350000 2 C1_1 C -0.0562979187 0.1417844327 -0.5700922239 C4 -0.1639421000 3 N2_1 N -0.3320051566 0.3497506027 -0.7254261480 N -0.4826460000 1 H8_1 H -0.2011685155 0.1464983640 -0.6482924983 H 0.1201610000 0 H1_1 H 0.0203615872 0.1574645481 -0.6002154584 H 0.0677642000 0 H2_1 H -0.0846422714 0.1279794633 -0.4847049932 H 0.0677642000 0 H3_1 H -0.0663682745 0.0666930367 -0.6053283516 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1501 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.2110608672 _cell_length_b 12.3323931944 _cell_length_c 23.7503275232 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4494549393 0.3478177603 0.4358155854 S2 -0.0456008000 3 C8_0 C 0.5403562660 0.2507985782 0.3940624660 C3 0.4517458000 2 C11_0 C 0.4891192017 0.4504881162 0.3881309540 C3 0.0995224000 2 N0_0 N 0.5596669705 0.1454882432 0.4133020441 N -0.5066723000 2 C9_0 C 0.5943045734 0.2965068026 0.3435338254 C3 -0.4854364000 2 C1_0 C 0.4509913671 0.5657965844 0.4019097424 C4 -0.1639421000 3 C10_0 C 0.5629034847 0.4104751291 0.3406124873 C3 -0.1193350000 2 C2_0 C 0.5143494380 0.0522940028 0.3859330291 C3 0.4659746000 2 H0_0 H 0.6098480824 0.1321938761 0.4522790992 H 0.3325750000 0 C0_0 C 0.6821820909 0.2364640985 0.3030649223 C2 0.5043514000 1 H1_0 H 0.3335905398 0.5746258833 0.4234534597 H 0.0677642000 0 H2_0 H 0.4487882385 0.6133595326 0.3628809369 H 0.0677642000 0 H3_0 H 0.5445065452 0.5998454282 0.4300394467 H 0.0677642000 0 H8_0 H 0.5986556167 0.4615755794 0.3053239550 H 0.1201610000 0 C3_0 C 0.5517977543 -0.0526883682 0.4079430409 C3 -0.3694294000 2 C7_0 C 0.4247900303 0.0558219502 0.3352206403 C3 -0.1393062000 2 N2_0 N 0.7563991344 0.1849165339 0.2705698606 N -0.4826460000 1 N1_0 N 0.6388094645 -0.0677859825 0.4594830401 N 0.6580224000 2 C4_0 C 0.5029433824 -0.1470491004 0.3792636775 C3 -0.0094750000 2 C6_0 C 0.3780938789 -0.0379311180 0.3078065334 C3 -0.1201610000 2 H7_0 H 0.3897229225 0.1339145594 0.3177249570 H 0.1201610000 0 O0_0 O 0.6679447529 -0.1615856397 0.4764580367 O1 -0.3770620000 2 O1_0 O 0.6844365594 0.0145674968 0.4873471158 O1 -0.3770620000 2 C5_0 C 0.4180059373 -0.1408580668 0.3293213054 C3 -0.1201610000 2 H4_0 H 0.5353028102 -0.2244023918 0.3980001725 H 0.1201610000 0 H6_0 H 0.3088857327 -0.0303682990 0.2688618182 H 0.1201610000 0 H5_0 H 0.3824586495 -0.2140666768 0.3068029674 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1502 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.4558023092 _cell_length_b 6.3477978537 _cell_length_c 16.8112280802 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.6375641107 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1360830438 0.2538708501 0.7303735493 S2 -0.0456008000 3 C8_0 C 0.2180461040 0.2509114096 0.6685216392 C3 0.4517458000 2 C11_0 C 0.0035004855 0.2529406107 0.6406381313 C3 0.0995224000 2 N0_0 N 0.3377141012 0.2505226550 0.6979250975 N -0.5066723000 2 C9_0 C 0.1426873205 0.2493768746 0.5797982200 C3 -0.4854364000 2 C1_0 C -0.1081494081 0.2542429894 0.6539388272 C4 -0.1639421000 3 C10_0 C 0.0214511400 0.2506010515 0.5654407110 C3 -0.1193350000 2 C2_0 C 0.4242902770 0.2502345125 0.7803807118 C3 0.4659746000 2 H0_0 H 0.3731898924 0.2502471102 0.6515874734 H 0.3325750000 0 C0_0 C 0.1839097212 0.2468236068 0.5131063630 C2 0.5043514000 1 H1_0 H -0.1609766618 0.1138982618 0.6247559813 H 0.0677642000 0 H2_0 H -0.1602321629 0.3952858770 0.6246968516 H 0.0677642000 0 H3_0 H -0.0922112217 0.2545334229 0.7230206641 H 0.0677642000 0 H8_0 H -0.0487704722 0.2495838984 0.5007718138 H 0.1201610000 0 C3_0 C 0.5453775751 0.2500885761 0.7930393834 C3 -0.3694294000 2 C7_0 C 0.4009607996 0.2501478305 0.8558989104 C3 -0.1393062000 2 N2_0 N 0.2193130343 0.2446680144 0.4581844483 N -0.4826460000 1 N1_0 N 0.5820215861 0.2500139481 0.7222175141 N 0.6580224000 2 C4_0 C 0.6349464063 0.2499639750 0.8772025043 C3 -0.0094750000 2 C6_0 C 0.4903734544 0.2500099207 0.9379388584 C3 -0.1201610000 2 H7_0 H 0.3116662099 0.2501349458 0.8517262132 H 0.1201610000 0 O0_0 O 0.6885670029 0.2501108676 0.7376609879 O1 -0.3770620000 2 O1_0 O 0.5048441492 0.2497987969 0.6450615851 O1 -0.3770620000 2 C5_0 C 0.6083569878 0.2499452954 0.9493415185 C3 -0.1201610000 2 H4_0 H 0.7249546053 0.2498842571 0.8825762384 H 0.1201610000 0 H6_0 H 0.4682548338 0.2500031150 0.9943880892 H 0.1201610000 0 H5_0 H 0.6775185921 0.2499634281 1.0143214052 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1503 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.5345710823 _cell_length_b 3.9867273499 _cell_length_c 20.7406619051 _cell_angle_alpha 90.0000000000 _cell_angle_beta 137.3182123951 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2182095354 -0.0949071650 0.5783060216 S2 -0.0456008000 3 C8_0 C -0.3253333518 0.0783293209 0.4845436366 C3 0.4517458000 2 C11_0 C -0.2043227285 -0.1890143898 0.5075813376 C3 0.0995224000 2 N0_0 N -0.3827906183 0.2122292180 0.4864315319 N -0.5066723000 2 C9_0 C -0.3489748198 0.0620174613 0.4010449856 C3 -0.4854364000 2 C1_0 C -0.1185737693 -0.3493594938 0.5495572623 C4 -0.1639421000 3 C10_0 C -0.2794814462 -0.0908957600 0.4156365096 C3 -0.1193350000 2 C2_0 C -0.3674202037 0.3196505632 0.5599582902 C3 0.4659746000 2 H0_0 H -0.4492166118 0.2656295717 0.4211779771 H 0.3325750000 0 C0_0 C -0.4301437312 0.2044522899 0.3146898292 C2 0.5043514000 1 H1_0 H -0.1237249341 -0.3940960306 0.4936254294 H 0.0677642000 0 H2_0 H -0.1055295733 -0.5890736944 0.5838663373 H 0.0677642000 0 H3_0 H -0.0588293410 -0.1898125573 0.6050119196 H 0.0677642000 0 H8_0 H -0.2851323903 -0.1238409704 0.3594188096 H 0.1201610000 0 C3_0 C -0.4402439033 0.4721822813 0.5406799717 C3 -0.3694294000 2 C7_0 C -0.2814811023 0.2928151183 0.6565744099 C3 -0.1393062000 2 N2_0 N -0.4967330401 0.3324617779 0.2442120494 N -0.4826460000 1 N1_0 N -0.5303591171 0.5217606412 0.4460196059 N 0.6580224000 2 C4_0 C -0.4253494727 0.5855594986 0.6154258199 C3 -0.0094750000 2 C6_0 C -0.2683744177 0.4070569469 0.7288102208 C3 -0.1201610000 2 H7_0 H -0.2233752682 0.1830548065 0.6758357782 H 0.1201610000 0 O0_0 O -0.5479197632 0.4243080452 0.3756775895 O1 -0.3770620000 2 O1_0 O -0.5902598326 0.6587716820 0.4342507444 O1 -0.3770620000 2 C5_0 C -0.3405071622 0.5530879276 0.7087795097 C3 -0.1201610000 2 H4_0 H -0.4824612795 0.7009011885 0.5970774461 H 0.1201610000 0 H6_0 H -0.2004741164 0.3847365860 0.8019221398 H 0.1201610000 0 H5_0 H -0.3297360172 0.6427876180 0.7659669877 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1504 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 19.5701792275 _cell_length_b 3.9000595344 _cell_length_c 16.1274888180 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.6871626299 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2838233440 0.0888783120 -0.3329329911 S2 -0.0456008000 3 C8_0 C -0.3022805534 0.2729471361 -0.2435904773 C3 0.4517458000 2 C11_0 C -0.3723556978 0.0126347970 -0.3813931160 C3 0.0995224000 2 N0_0 N -0.2539012144 0.3797036573 -0.1701480473 N -0.5066723000 2 C9_0 C -0.3753240208 0.2770505806 -0.2525817953 C3 -0.4854364000 2 C1_0 C -0.3937931035 -0.1453959563 -0.4681955300 C4 -0.1639421000 3 C10_0 C -0.4142776552 0.1244520926 -0.3306840318 C3 -0.1193350000 2 C2_0 C -0.1858962120 0.4923039251 -0.1577424301 C3 0.4659746000 2 H0_0 H -0.2704247742 0.3868480518 -0.1141562769 H 0.3325750000 0 C0_0 C -0.4059244783 0.4361570524 -0.1922120977 C2 0.5043514000 1 H1_0 H -0.4456924875 -0.2671055782 -0.4771836804 H 0.0677642000 0 H2_0 H -0.3562600346 -0.3418143200 -0.4771236872 H 0.0677642000 0 H3_0 H -0.3980845134 0.0468012517 -0.5192167328 H 0.0677642000 0 H8_0 H -0.4714957015 0.1010857195 -0.3483637501 H 0.1201610000 0 C3_0 C -0.1445811293 0.5853854391 -0.0738105146 C3 -0.3694294000 2 C7_0 C -0.1529789596 0.5282299533 -0.2259474289 C3 -0.1393062000 2 N2_0 N -0.4308945238 0.5774413258 -0.1429410889 N -0.4826460000 1 N1_0 N -0.1705794564 0.5557425915 0.0014125907 N 0.6580224000 2 C4_0 C -0.0751879579 0.7088693966 -0.0617859628 C3 -0.0094750000 2 C6_0 C -0.0848983299 0.6511508590 -0.2124064254 C3 -0.1201610000 2 H7_0 H -0.1817801685 0.4649137030 -0.2911104043 H 0.1201610000 0 O0_0 O -0.2332740837 0.4512470576 -0.0061798266 O1 -0.3770620000 2 O1_0 O -0.1310277456 0.6301631158 0.0729175567 O1 -0.3770620000 2 C5_0 C -0.0450121947 0.7426102063 -0.1299635290 C3 -0.1201610000 2 H4_0 H -0.0463620182 0.7729132961 0.0032682059 H 0.1201610000 0 H6_0 H -0.0629947703 0.6773840531 -0.2678130668 H 0.1201610000 0 H5_0 H 0.0088396607 0.8378693223 -0.1196935180 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1505 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.8117710141 _cell_length_b 8.1911354383 _cell_length_c 10.0801907837 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.1768318683 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1965528480 0.4105326107 -0.2266205147 S2 -0.0456008000 3 C8_0 C -0.2142914249 0.6110290917 -0.1853553180 C3 0.4517458000 2 C11_0 C -0.1192518002 0.4626596038 -0.3308118660 C3 0.0995224000 2 N0_0 N -0.2713892460 0.6667272931 -0.1022015704 N -0.5066723000 2 C9_0 C -0.1609641269 0.7150504008 -0.2512885755 C3 -0.4854364000 2 C1_0 C -0.0783333548 0.3341955912 -0.4066142214 C4 -0.1639421000 3 C10_0 C -0.1074070690 0.6282804935 -0.3328855879 C3 -0.1193350000 2 C2_0 C -0.3233092459 0.5861598566 -0.0229265929 C3 0.4659746000 2 H0_0 H -0.2770836429 0.7923452692 -0.0926741886 H 0.3325750000 0 C0_0 C -0.1596427146 0.8858564136 -0.2363946077 C2 0.5043514000 1 H1_0 H -0.0110939219 0.3754767280 -0.4246341929 H 0.0677642000 0 H2_0 H -0.1216383765 0.3119058000 -0.5054036125 H 0.0677642000 0 H3_0 H -0.0697974754 0.2181821824 -0.3515652029 H 0.0677642000 0 H8_0 H -0.0613287788 0.6886916644 -0.3902019466 H 0.1201610000 0 C3_0 C -0.3733722365 0.6773415998 0.0619155820 C3 -0.3694294000 2 C7_0 C -0.3297175860 0.4143993144 -0.0170441042 C3 -0.1393062000 2 N2_0 N -0.1579289170 1.0281753891 -0.2246261635 N -0.4826460000 1 N1_0 N -0.3781386101 0.8521599516 0.0599297550 N 0.6580224000 2 C4_0 C -0.4204660383 0.5967747355 0.1522748279 C3 -0.0094750000 2 C6_0 C -0.3777516795 0.3375664950 0.0712007536 C3 -0.1201610000 2 H7_0 H -0.2962221334 0.3384921563 -0.0822952666 H 0.1201610000 0 O0_0 O -0.3348027832 0.9317644519 -0.0169185633 O1 -0.3770620000 2 O1_0 O -0.4250587228 0.9237801909 0.1334411070 O1 -0.3770620000 2 C5_0 C -0.4218268933 0.4285739308 0.1590062171 C3 -0.1201610000 2 H4_0 H -0.4559122554 0.6706928849 0.2163447862 H 0.1201610000 0 H6_0 H -0.3805670934 0.2045697354 0.0716908476 H 0.1201610000 0 H5_0 H -0.4577152158 0.3695466310 0.2312293968 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1506 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 6.0148503760 _cell_length_b 5.4486252857 _cell_length_c 18.0085017599 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.4402720145 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6441355084 0.7149696021 0.0144429221 S2 -0.0456008000 3 C8_0 C -0.4270756136 0.8985214715 0.0347019774 C3 0.4517458000 2 C11_0 C -0.6826011889 0.8902373702 -0.0635031089 C3 0.0995224000 2 N0_0 N -0.3027096788 0.8717125172 0.0919331166 N -0.5066723000 2 C9_0 C -0.3867036756 1.0895083757 -0.0179830173 C3 -0.4854364000 2 C1_0 C -0.8559514811 0.8229609283 -0.1108188844 C4 -0.1639421000 3 C10_0 C -0.5339857425 1.0818190735 -0.0731672737 C3 -0.1193350000 2 C2_0 C -0.3086962334 0.7031322414 0.1482930985 C3 0.4659746000 2 H0_0 H -0.1757534813 0.9994432143 0.0940753191 H 0.3325750000 0 C0_0 C -0.2128130486 1.2601908658 -0.0151046921 C2 0.5043514000 1 H1_0 H -0.8185950253 0.6441497136 -0.1381089271 H 0.0677642000 0 H2_0 H -0.8589296719 0.9618377897 -0.1546584444 H 0.0677642000 0 H3_0 H -1.0239309149 0.8082178726 -0.0777931690 H 0.0677642000 0 H8_0 H -0.5289749801 1.2151391027 -0.1183983866 H 0.1201610000 0 C3_0 C -0.1480866428 0.7173057693 0.1996128829 C3 -0.3694294000 2 C7_0 C -0.4669249658 0.5099486403 0.1599313046 C3 -0.1393062000 2 N2_0 N -0.0634972365 1.3942021786 -0.0100354461 N -0.4826460000 1 N1_0 N 0.0306164672 0.8927518297 0.1916623465 N 0.6580224000 2 C4_0 C -0.1569112693 0.5526829693 0.2601344078 C3 -0.0094750000 2 C6_0 C -0.4712936068 0.3484214383 0.2193244592 C3 -0.1201610000 2 H7_0 H -0.5903734344 0.4858428817 0.1221389987 H 0.1201610000 0 O0_0 O 0.0381386494 1.0608291031 0.1427924799 O1 -0.3770620000 2 O1_0 O 0.1798215612 0.8744929205 0.2329264043 O1 -0.3770620000 2 C5_0 C -0.3180021060 0.3707847713 0.2708011974 C3 -0.1201610000 2 H4_0 H -0.0327022280 0.5741292059 0.2977247329 H 0.1201610000 0 H6_0 H -0.5963427006 0.2021474442 0.2254331896 H 0.1201610000 0 H5_0 H -0.3250293299 0.2451038543 0.3181469729 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1507 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 39.9827522254 _cell_length_b 29.3483071841 _cell_length_c 4.0873806824 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6016984727 -0.2969365811 -1.1178778252 S2 -0.0456008000 3 C8_0 C -0.6075328421 -0.3491832300 -1.3055067411 C3 0.4517458000 2 C11_0 C -0.5601644644 -0.3086945679 -1.0228486354 C3 0.0995224000 2 N0_0 N -0.6360780960 -0.3650347031 -1.4531763306 N -0.5066723000 2 C9_0 C -0.5777721128 -0.3744788306 -1.2971704265 C3 -0.4854364000 2 C1_0 C -0.5391294220 -0.2741862799 -0.8517349605 C4 -0.1639421000 3 C10_0 C -0.5512988269 -0.3509613459 -1.1342592256 C3 -0.1193350000 2 C2_0 C -0.6669815175 -0.3458856250 -1.4960406297 C3 0.4659746000 2 H0_0 H -0.6346716819 -0.3968771874 -1.5626957945 H 0.3325750000 0 C0_0 C -0.5744682912 -0.4170000929 -1.4544518818 C2 0.5043514000 1 H1_0 H -0.5161463482 -0.2904397927 -0.7632280275 H 0.0677642000 0 H2_0 H -0.5520711162 -0.2585502311 -0.6431529662 H 0.0677642000 0 H3_0 H -0.5320987289 -0.2464007955 -1.0187582241 H 0.0677642000 0 H8_0 H -0.5263797466 -0.3651950417 -1.1034166154 H 0.1201610000 0 C3_0 C -0.6919609605 -0.3690965651 -1.6860287322 C3 -0.3694294000 2 C7_0 C -0.6762526951 -0.3035324268 -1.3590148063 C3 -0.1393062000 2 N2_0 N -0.5717818297 -0.4515451322 -1.5959267816 N -0.4826460000 1 N1_0 N -0.6856954214 -0.4114303961 -1.8485562114 N 0.6580224000 2 C4_0 C -0.7239661749 -0.3502291186 -1.7266287966 C3 -0.0094750000 2 C6_0 C -0.7079704130 -0.2858057850 -1.4009754209 C3 -0.1201610000 2 H7_0 H -0.6587490511 -0.2840708166 -1.2112282735 H 0.1201610000 0 O0_0 O -0.7074281118 -0.4274811587 -2.0359568453 O1 -0.3770620000 2 O1_0 O -0.6581458406 -0.4318193109 -1.8024956883 O1 -0.3770620000 2 C5_0 C -0.7322314284 -0.3090288028 -1.5855517217 C3 -0.1201610000 2 H4_0 H -0.7417944641 -0.3690876917 -1.8747900408 H 0.1201610000 0 H6_0 H -0.7135026144 -0.2533560604 -1.2834192155 H 0.1201610000 0 H5_0 H -0.7571686375 -0.2949881900 -1.6211645051 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1508 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3035859111 _cell_length_b 8.7102115833 _cell_length_c 10.0802793236 _cell_angle_alpha 79.9239862520 _cell_angle_beta 85.7394239249 _cell_angle_gamma 119.3630910824 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0766609157 0.4853586868 0.3012179477 S2 -0.0456008000 3 C8_0 C -0.0254710022 0.6174489690 0.2836763454 C3 0.4517458000 2 C11_0 C -0.1311862329 0.2927667300 0.3927666146 C3 0.0995224000 2 N0_0 N 0.0587039191 0.7978356052 0.2192339806 N -0.5066723000 2 C9_0 C -0.2171413290 0.5118732734 0.3438768434 C3 -0.4854364000 2 C1_0 C -0.1339960857 0.1202305584 0.4460468130 C4 -0.1639421000 3 C10_0 C -0.2740456944 0.3283450055 0.4060924339 C3 -0.1193350000 2 C2_0 C 0.2438202071 0.9337431060 0.1816925877 C3 0.4659746000 2 H0_0 H -0.0301245019 0.8470324024 0.1986274952 H 0.3325750000 0 C0_0 C -0.3326698887 0.5882143852 0.3414478694 C2 0.5043514000 1 H1_0 H -0.0178877666 0.1429116391 0.5011945799 H 0.0677642000 0 H2_0 H -0.1224777494 0.0570500718 0.3632267253 H 0.0677642000 0 H3_0 H -0.2664903260 0.0229833857 0.5177886688 H 0.0677642000 0 H8_0 H -0.4155765590 0.2294000134 0.4623055939 H 0.1201610000 0 C3_0 C 0.2934423635 1.1143393998 0.1132529155 C3 -0.3694294000 2 C7_0 C 0.3935950260 0.9059499690 0.2072213993 C3 -0.1393062000 2 N2_0 N -0.4207083337 0.6601273956 0.3358829272 N -0.4826460000 1 N1_0 N 0.1556586576 1.1628927818 0.0854499686 N 0.6580224000 2 C4_0 C 0.4831921645 1.2534667174 0.0708391119 C3 -0.0094750000 2 C6_0 C 0.5790479897 1.0454914867 0.1659888321 C3 -0.1201610000 2 H7_0 H 0.3663009232 0.7734372523 0.2609481572 H 0.1201610000 0 O0_0 O -0.0172092253 1.0467299601 0.1332599890 O1 -0.3770620000 2 O1_0 O 0.2054944724 1.3172791023 0.0160900275 O1 -0.3770620000 2 C5_0 C 0.6256719538 1.2205534232 0.0965796898 C3 -0.1201610000 2 H4_0 H 0.5151544179 1.3875290902 0.0176985176 H 0.1201610000 0 H6_0 H 0.6896600111 1.0169652334 0.1868580232 H 0.1201610000 0 H5_0 H 0.7720467041 1.3294973440 0.0638614306 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1509 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1210979273 _cell_length_b 11.8290640073 _cell_length_c 14.9706762958 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.0848669338 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2703017917 0.1488020598 -0.4531238452 S2 -0.0456008000 3 C8_0 C -0.2897757032 0.0506150549 -0.5408991768 C3 0.4517458000 2 C11_0 C -0.3606895767 0.2584096733 -0.5314832278 C3 0.0995224000 2 N0_0 N -0.2435409381 -0.0619497662 -0.5315537945 N -0.5066723000 2 C9_0 C -0.3647272121 0.1031311536 -0.6283395148 C3 -0.4854364000 2 C1_0 C -0.3754969728 0.3751845208 -0.4972858700 C4 -0.1639421000 3 C10_0 C -0.4043758399 0.2204728768 -0.6216306890 C3 -0.1193350000 2 C2_0 C -0.1755742151 -0.1302508453 -0.4548717766 C3 0.4659746000 2 H0_0 H -0.2727738234 -0.1089245956 -0.5928568400 H 0.3325750000 0 C0_0 C -0.3923102356 0.0428847621 -0.7124602667 C2 0.5043514000 1 H1_0 H -0.2344337896 0.4203380278 -0.4837019364 H 0.0677642000 0 H2_0 H -0.4182636491 0.3769490114 -0.4325333471 H 0.0677642000 0 H3_0 H -0.4833004031 0.4222856079 -0.5518841293 H 0.0677642000 0 H8_0 H -0.4650089910 0.2747863101 -0.6818660262 H 0.1201610000 0 C3_0 C -0.1430787121 -0.2483325497 -0.4667484583 C3 -0.3694294000 2 C7_0 C -0.1335971195 -0.0906420228 -0.3621138148 C3 -0.1393062000 2 N2_0 N -0.4097569251 -0.0102621299 -0.7804433945 N -0.4826460000 1 N1_0 N -0.1799943489 -0.2996324783 -0.5571183558 N 0.6580224000 2 C4_0 C -0.0748728763 -0.3199446258 -0.3890096701 C3 -0.0094750000 2 C6_0 C -0.0694392671 -0.1627688811 -0.2864887857 C3 -0.1201610000 2 H7_0 H -0.1556328845 -0.0019828855 -0.3491422764 H 0.1201610000 0 O0_0 O -0.2630041348 -0.2417714130 -0.6296014895 O1 -0.3770620000 2 O1_0 O -0.1309022474 -0.3998132384 -0.5631280306 O1 -0.3770620000 2 C5_0 C -0.0407852524 -0.2781709540 -0.2996006007 C3 -0.1201610000 2 H4_0 H -0.0520552054 -0.4086704571 -0.4018542205 H 0.1201610000 0 H6_0 H -0.0449613317 -0.1289225763 -0.2163006036 H 0.1201610000 0 H5_0 H 0.0046612525 -0.3346789990 -0.2398289626 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1510 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.9189967005 _cell_length_b 20.3700106004 _cell_length_c 7.6451103127 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.2564594471 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8316120497 0.8125024928 0.8349901797 S2 -0.0456008000 3 C8_0 C -0.9857767726 0.7930093144 1.0497601270 C3 0.4517458000 2 C11_0 C -1.0009737171 0.8914418245 0.8533849879 C3 0.0995224000 2 N0_0 N -0.9371582109 0.7357213472 1.1374355540 N -0.5066723000 2 C9_0 C -1.1714272221 0.8460234469 1.1308121459 C3 -0.4854364000 2 C1_0 C -0.9509504014 0.9390116263 0.7044613685 C4 -0.1639421000 3 C10_0 C -1.1760562163 0.9013549701 1.0167141489 C3 -0.1193350000 2 C2_0 C -0.7636683233 0.6791547709 1.0868631404 C3 0.4659746000 2 H0_0 H -1.0429320064 0.7332541055 1.2683318333 H 0.3325750000 0 C0_0 C -1.3346253078 0.8436252589 1.3046821905 C2 0.5043514000 1 H1_0 H -1.0735672216 0.9219076035 0.5905931708 H 0.0677642000 0 H2_0 H -0.6778213863 0.9464761241 0.6582785377 H 0.0677642000 0 H3_0 H -1.0623657134 0.9864090030 0.7491501492 H 0.0677642000 0 H8_0 H -1.3104334540 0.9467541337 1.0551257338 H 0.1201610000 0 C3_0 C -0.7488660283 0.6266170288 1.2108853413 C3 -0.3694294000 2 C7_0 C -0.5938621207 0.6687505795 0.9156008299 C3 -0.1393062000 2 N2_0 N -1.4724392968 0.8408938263 1.4490616861 N -0.4826460000 1 N1_0 N -0.9165557944 0.6295229932 1.3878966474 N 0.6580224000 2 C4_0 C -0.5711644950 0.5683251378 1.1618118230 C3 -0.0094750000 2 C6_0 C -0.4161641957 0.6112418489 0.8707691602 C3 -0.1201610000 2 H7_0 H -0.5996602388 0.7062477032 0.8148117958 H 0.1201610000 0 O0_0 O -1.0846909832 0.6804556235 1.4402305876 O1 -0.3770620000 2 O1_0 O -0.8964765365 0.5814269174 1.4874207216 O1 -0.3770620000 2 C5_0 C -0.4024078427 0.5605225494 0.9942674859 C3 -0.1201610000 2 H4_0 H -0.5720700770 0.5297949110 1.2601604167 H 0.1201610000 0 H6_0 H -0.2848693507 0.6060409062 0.7376421147 H 0.1201610000 0 H5_0 H -0.2582991535 0.5156668502 0.9605138608 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1511 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8576779310 _cell_length_b 41.9569269337 _cell_length_c 7.3401100019 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6558058874 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5645122028 0.0875582554 0.1982938825 S2 -0.0456008000 3 C8_0 C -0.7138684790 0.0976721365 -0.0160550093 C3 0.4517458000 2 C11_0 C -0.6397209989 0.0472673156 0.1628855003 C3 0.0995224000 2 N0_0 N -0.6992374192 0.1278614259 -0.0901244946 N -0.5066723000 2 C9_0 C -0.8187057102 0.0705127887 -0.1107456239 C3 -0.4854364000 2 C1_0 C -0.5708149284 0.0234503812 0.3090141084 C4 -0.1639421000 3 C10_0 C -0.7707646013 0.0419962724 -0.0074868538 C3 -0.1193350000 2 C2_0 C -0.7574695591 0.1565490500 -0.0049527349 C3 0.4659746000 2 H0_0 H -0.6209229052 0.1304472275 -0.2239845982 H 0.3325750000 0 C0_0 C -0.9724834483 0.0717908194 -0.2843434625 C2 0.5043514000 1 H1_0 H -0.7144138302 0.0293630009 0.4341342625 H 0.0677642000 0 H2_0 H -0.2952812783 0.0227829561 0.3453701734 H 0.0677642000 0 H3_0 H -0.6488784511 -0.0004043524 0.2635652518 H 0.0677642000 0 H8_0 H -0.8371256170 0.0184653194 -0.0584414807 H 0.1201610000 0 C3_0 C -0.6683749744 0.1860063582 -0.0916309464 C3 -0.3694294000 2 C7_0 C -0.9124052257 0.1583830284 0.1695273903 C3 -0.1393062000 2 N2_0 N -1.1093659149 0.0727379668 -0.4262368125 N -0.4826460000 1 N1_0 N -0.5052046718 0.1872299449 -0.2676959808 N 0.6580224000 2 C4_0 C -0.7340539978 0.2152499851 -0.0044885881 C3 -0.0094750000 2 C6_0 C -0.9818179223 0.1874016450 0.2514612802 C3 -0.1201610000 2 H7_0 H -0.9869988443 0.1364701704 0.2388283020 H 0.1201610000 0 O0_0 O -0.4672902051 0.1616976539 -0.3580863769 O1 -0.3770620000 2 O1_0 O -0.4017227996 0.2133130838 -0.3283895366 O1 -0.3770620000 2 C5_0 C -0.8943747509 0.2161294247 0.1640979839 C3 -0.1201610000 2 H4_0 H -0.6548102421 0.2370110211 -0.0733790163 H 0.1201610000 0 H6_0 H -1.1111528913 0.1877230293 0.3839438292 H 0.1201610000 0 H5_0 H -0.9562649996 0.2389623769 0.2263997710 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1512 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.2668240796 _cell_length_b 15.4677670941 _cell_length_c 15.2452218730 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.7286108289 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0705940445 0.1104978837 -0.7139252955 S2 -0.0456008000 3 C8_0 C -0.0439376685 0.1225118096 -0.8275018531 C3 0.4517458000 2 C11_0 C 0.1865572628 0.0392135210 -0.7213368956 C3 0.0995224000 2 N0_0 N -0.1920408582 0.1730305924 -0.8739646190 N -0.5066723000 2 C9_0 C 0.1590021729 0.0715041299 -0.8691813437 C3 -0.4854364000 2 C1_0 C 0.2691626758 0.0043337729 -0.6385783395 C4 -0.1639421000 3 C10_0 C 0.2872258677 0.0243668426 -0.8079834253 C3 -0.1193350000 2 C2_0 C -0.3883364370 0.2291693535 -0.8466636111 C3 0.4659746000 2 H0_0 H -0.1523894361 0.1701641651 -0.9425162651 H 0.3325750000 0 C0_0 C 0.2223800784 0.0702994236 -0.9622055845 C2 0.5043514000 1 H1_0 H 0.3476972410 0.0555803493 -0.6002763133 H 0.0677642000 0 H2_0 H 0.4187383782 -0.0445529218 -0.6557809792 H 0.0677642000 0 H3_0 H 0.1091479565 -0.0260157354 -0.5949630582 H 0.0677642000 0 H8_0 H 0.4487742401 -0.0183020255 -0.8293882619 H 0.1201610000 0 C3_0 C -0.5200306672 0.2721529544 -0.9102970435 C3 -0.3694294000 2 C7_0 C -0.4736250633 0.2476895710 -0.7565638589 C3 -0.1393062000 2 N2_0 N 0.2672167534 0.0727871103 -1.0396663341 N -0.4826460000 1 N1_0 N -0.4423482007 0.2647259820 -1.0039181237 N 0.6580224000 2 C4_0 C -0.7332156893 0.3253789793 -0.8826800578 C3 -0.0094750000 2 C6_0 C -0.6812215464 0.3013192380 -0.7307349990 C3 -0.1201610000 2 H7_0 H -0.3783468149 0.2197238778 -0.7046827888 H 0.1201610000 0 O0_0 O -0.5648524686 0.3048583898 -1.0550962960 O1 -0.3770620000 2 O1_0 O -0.2503399144 0.2188051560 -1.0330680979 O1 -0.3770620000 2 C5_0 C -0.8156022518 0.3398754090 -0.7937323942 C3 -0.1201610000 2 H4_0 H -0.8283682889 0.3543936444 -0.9341851622 H 0.1201610000 0 H6_0 H -0.7391622336 0.3136284547 -0.6603427630 H 0.1201610000 0 H5_0 H -0.9803244972 0.3811139480 -0.7723823539 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1513 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2057309797 _cell_length_b 15.6462319009 _cell_length_c 9.9406936304 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.8703937052 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5812863844 0.6565225643 0.2685145382 S2 -0.0456008000 3 C8_0 C -0.3611769373 0.6439958353 0.3116260627 C3 0.4517458000 2 C11_0 C -0.6063790845 0.6851324097 0.0937150353 C3 0.0995224000 2 N0_0 N -0.2467700583 0.6192400240 0.4397317763 N -0.5066723000 2 C9_0 C -0.3097638713 0.6618211825 0.1928725633 C3 -0.4854364000 2 C1_0 C -0.7779290032 0.7102943964 -0.0061298068 C4 -0.1639421000 3 C10_0 C -0.4509137256 0.6842701975 0.0703934899 C3 -0.1193350000 2 C2_0 C -0.2663501339 0.5975741703 0.5669601502 C3 0.4659746000 2 H0_0 H -0.1187853864 0.6141069164 0.4448106108 H 0.3325750000 0 C0_0 C -0.1364234643 0.6588101997 0.1980034382 C2 0.5043514000 1 H1_0 H -0.8194169327 0.7724823962 0.0230598667 H 0.0677642000 0 H2_0 H -0.8782081319 0.6638654530 -0.0068918542 H 0.0677642000 0 H3_0 H -0.7706053231 0.7160552328 -0.1138681288 H 0.0677642000 0 H8_0 H -0.4361349415 0.7000314409 -0.0315666016 H 0.1201610000 0 C3_0 C -0.1187704397 0.5730656252 0.6845196042 C3 -0.3694294000 2 C7_0 C -0.4269838809 0.5976701910 0.5913535992 C3 -0.1393062000 2 N2_0 N 0.0090754105 0.6568029716 0.2057828345 N -0.4826460000 1 N1_0 N 0.0511237096 0.5677197339 0.6746999034 N 0.6580224000 2 C4_0 C -0.1358820745 0.5522636479 0.8169261808 C3 -0.0094750000 2 C6_0 C -0.4405799838 0.5770036033 0.7226615943 C3 -0.1201610000 2 H7_0 H -0.5437892788 0.6139329786 0.5056089171 H 0.1201610000 0 O0_0 O 0.0764076397 0.5880829430 0.5591302012 O1 -0.3770620000 2 O1_0 O 0.1727481704 0.5432124115 0.7796290230 O1 -0.3770620000 2 C5_0 C -0.2942612517 0.5545107603 0.8372863820 C3 -0.1201610000 2 H4_0 H -0.0197289734 0.5337180845 0.9012463622 H 0.1201610000 0 H6_0 H -0.5676784229 0.5769883898 0.7355869036 H 0.1201610000 0 H5_0 H -0.3057581340 0.5374512102 0.9400839804 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1514 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1834635700 _cell_length_b 8.3480723569 _cell_length_c 23.1361746751 _cell_angle_alpha 99.6056520114 _cell_angle_beta 85.8659391479 _cell_angle_gamma 64.1237535902 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3187430273 0.3242698350 0.9394591096 S2 -0.0456008000 3 C8_0 C 0.2644014702 0.1890945626 0.9797143416 C3 0.4517458000 2 C11_0 C 0.3540794744 0.1799992374 0.8718014518 C3 0.0995224000 2 N0_0 N 0.2180903723 0.2181255450 1.0401565787 N -0.5066723000 2 C9_0 C 0.2759985903 0.0349152561 0.9410376597 C3 -0.4854364000 2 C1_0 C 0.4126729073 0.2227151715 0.8151207576 C4 -0.1639421000 3 C10_0 C 0.3256274706 0.0330285996 0.8801010141 C3 -0.1193350000 2 C2_0 C 0.1986538116 0.3543414982 1.0858184194 C3 0.4659746000 2 H0_0 H 0.1871286750 0.1215244537 1.0560031956 H 0.3325750000 0 C0_0 C 0.2499976794 -0.1051563513 0.9613426041 C2 0.5043514000 1 H1_0 H 0.3694752961 0.3682697968 0.8202097966 H 0.0677642000 0 H2_0 H 0.3332750718 0.1862878963 0.7802652798 H 0.0677642000 0 H3_0 H 0.5822274780 0.1455485454 0.7988152501 H 0.0677642000 0 H8_0 H 0.3384234810 -0.0749394513 0.8441164180 H 0.1201610000 0 C3_0 C 0.1538846447 0.3435986862 1.1462915142 C3 -0.3694294000 2 C7_0 C 0.2195996650 0.5098877845 1.0771747801 C3 -0.1393062000 2 N2_0 N 0.2334730165 -0.2226001477 0.9790724226 N -0.4826460000 1 N1_0 N 0.1231892945 0.1964084636 1.1613753028 N 0.6580224000 2 C4_0 C 0.1386152380 0.4803093551 1.1940019974 C3 -0.0094750000 2 C6_0 C 0.1999667968 0.6439007610 1.1247049188 C3 -0.1201610000 2 H7_0 H 0.2485688219 0.5292588650 1.0326731042 H 0.1201610000 0 O0_0 O 0.1292914615 0.0718475333 1.1202605667 O1 -0.3770620000 2 O1_0 O 0.0907282623 0.1918041453 1.2147710153 O1 -0.3770620000 2 C5_0 C 0.1621184062 0.6289683697 1.1836984476 C3 -0.1201610000 2 H4_0 H 0.1067079836 0.4646590837 1.2388374108 H 0.1201610000 0 H6_0 H 0.2119322235 0.7636037712 1.1159233835 H 0.1201610000 0 H5_0 H 0.1511079581 0.7338783627 1.2207584438 H 0.1201610000 0 H4_1 H 0.2775204734 0.4433737672 0.7027675990 H 0.1201610000 0 C4_1 C 0.2644291164 0.4547063782 0.6569150308 C3 -0.0094750000 2 C3_1 C 0.4200203485 0.3147469630 0.6120710781 C3 -0.3694294000 2 C5_1 C 0.1024959868 0.6015090647 0.6428084935 C3 -0.1201610000 2 N1_1 N 0.5874544336 0.1729227919 0.6312464676 N 0.6580224000 2 C2_1 C 0.4115533396 0.3190461051 0.5505448040 C3 0.4659746000 2 C6_1 C 0.0979770588 0.6113997090 0.5828670591 C3 -0.1201610000 2 H5_1 H -0.0167063005 0.7098880738 0.6777177337 H 0.1201610000 0 O0_1 O 0.6097186015 0.1942390055 0.6846064119 O1 -0.3770620000 2 O1_1 O 0.7103081935 0.0287839830 0.5934666689 O1 -0.3770620000 2 N0_1 N 0.5592817362 0.1787626368 0.5070327274 N -0.5066723000 2 C7_1 C 0.2476872607 0.4742706031 0.5381135759 C3 -0.1393062000 2 H6_1 H -0.0241327562 0.7293032201 0.5710875322 H 0.1201610000 0 C8_1 C 0.5973580914 0.1580444713 0.4467214995 C3 0.4517458000 2 H0_1 H 0.6662779467 0.0777780628 0.5249662034 H 0.3325750000 0 H7_1 H 0.2347641835 0.4915262478 0.4928113597 H 0.1201610000 0 S0_1 S 0.4452869919 0.2998454147 0.4042015113 S2 -0.0456008000 3 C9_1 C 0.7726686060 0.0096487699 0.4100390180 C3 -0.4854364000 2 C11_1 C 0.6121501775 0.1650714759 0.3383737445 C3 0.0995224000 2 C0_1 C 0.9244525574 -0.1286595360 0.4326071926 C2 0.5043514000 1 C10_1 C 0.7787112234 0.0166232289 0.3487110917 C3 -0.1193350000 2 C1_1 C 0.5639629514 0.2211586891 0.2810902549 C4 -0.1639421000 3 N2_1 N 1.0477689150 -0.2432165082 0.4523101708 N -0.4826460000 1 H8_1 H 0.9071453307 -0.0836201376 0.3142908096 H 0.1201610000 0 H1_1 H 0.4478715529 0.1819928667 0.2633485885 H 0.0677642000 0 H2_1 H 0.5012162966 0.3695786860 0.2861337862 H 0.0677642000 0 H3_1 H 0.7089193993 0.1557927973 0.2484081070 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1515 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.2349876887 _cell_length_b 8.2323971244 _cell_length_c 22.8691089983 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.5290801293 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9010104380 -0.2678025185 -0.5593969772 S2 -0.0456008000 3 C8_0 C -0.8788184940 -0.4442242880 -0.5210155088 C3 0.4517458000 2 C11_0 C -0.9087674234 -0.3692436469 -0.6257384171 C3 0.0995224000 2 N0_0 N -0.8641553818 -0.4590728022 -0.4621839551 N -0.5066723000 2 C9_0 C -0.8781583466 -0.5779391684 -0.5592536589 C3 -0.4854364000 2 C1_0 C -0.9293014771 -0.2759217221 -0.6801182874 C4 -0.1639421000 3 C10_0 C -0.8945430058 -0.5326385609 -0.6185324524 C3 -0.1193350000 2 C2_0 C -0.8611811783 -0.3468438468 -0.4181321728 C3 0.4659746000 2 H0_0 H -0.8495353107 -0.5750646836 -0.4469998228 H 0.3325750000 0 C0_0 C -0.8666567360 -0.7386238349 -0.5394360911 C2 0.5043514000 1 H1_0 H -0.8838901970 -0.1642758117 -0.6832079771 H 0.0677642000 0 H2_0 H -1.0092435705 -0.2401699153 -0.6821940056 H 0.0677642000 0 H3_0 H -0.9097671492 -0.3502069574 -0.7185841669 H 0.0677642000 0 H8_0 H -0.8949411353 -0.6201137627 -0.6542089188 H 0.1201610000 0 C3_0 C -0.8384574831 -0.3962688577 -0.3596203697 C3 -0.3694294000 2 C7_0 C -0.8779955639 -0.1792635770 -0.4270025592 C3 -0.1393062000 2 N2_0 N -0.8592844426 -0.8712031891 -0.5214718603 N -0.4826460000 1 N1_0 N -0.8153359699 -0.5607886674 -0.3449616250 N 0.6580224000 2 C4_0 C -0.8358127749 -0.2821295169 -0.3137976825 C3 -0.0094750000 2 C6_0 C -0.8744856803 -0.0692591950 -0.3814264811 C3 -0.1201610000 2 H7_0 H -0.8925938357 -0.1314665326 -0.4702762955 H 0.1201610000 0 O0_0 O -0.8269555258 -0.6715222007 -0.3827306119 O1 -0.3770620000 2 O1_0 O -0.7843558483 -0.5934942867 -0.2950415758 O1 -0.3770620000 2 C5_0 C -0.8542972139 -0.1199045212 -0.3241447569 C3 -0.1201610000 2 H4_0 H -0.8170229898 -0.3251591864 -0.2704555553 H 0.1201610000 0 H6_0 H -0.8854001761 0.0591037980 -0.3908954606 H 0.1201610000 0 H5_0 H -0.8503030913 -0.0324164734 -0.2885664054 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1516 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9064098686 _cell_length_b 40.7822390417 _cell_length_c 7.7077618503 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0240937855 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6832141163 0.1563253600 0.0046921366 S2 -0.0456008000 3 C8_0 C -0.5330989177 0.1461047255 0.2180377658 C3 0.4517458000 2 C11_0 C -0.5151146885 0.1957626957 0.0268256609 C3 0.0995224000 2 N0_0 N -0.5804554469 0.1170326997 0.3010557772 N -0.5066723000 2 C9_0 C -0.3505396330 0.1725198267 0.3018287969 C3 -0.4854364000 2 C1_0 C -0.5632656222 0.2196606095 -0.1202853635 C4 -0.1639421000 3 C10_0 C -0.3438738723 0.2004189822 0.1905115538 C3 -0.1193350000 2 C2_0 C -0.7515251156 0.0888341061 0.2454388301 C3 0.4659746000 2 H0_0 H -0.4718036126 0.1150621378 0.4304099376 H 0.3325750000 0 C0_0 C -0.1909864218 0.1713033864 0.4755921438 C2 0.5043514000 1 H1_0 H -0.4552139099 0.2434037535 -0.0743400375 H 0.0677642000 0 H2_0 H -0.8368294309 0.2231354936 -0.1688386839 H 0.0677642000 0 H3_0 H -0.4360159039 0.2113350784 -0.2320286256 H 0.0677642000 0 H8_0 H -0.2108978923 0.2230661907 0.2314454043 H 0.1201610000 0 C3_0 C -0.7609396205 0.0615805039 0.3627358193 C3 -0.3694294000 2 C7_0 C -0.9242800292 0.0847402347 0.0746466177 C3 -0.1393062000 2 N2_0 N -0.0554139925 0.1703208088 0.6198085052 N -0.4826460000 1 N1_0 N -0.5927295660 0.0619909034 0.5388885793 N 0.6580224000 2 C4_0 C -0.9343039977 0.0325346539 0.3072086324 C3 -0.0094750000 2 C6_0 C -1.0975483434 0.0560467795 0.0233666342 C3 -0.1201610000 2 H7_0 H -0.9245427044 0.1043676926 -0.0207819110 H 0.1201610000 0 O0_0 O -0.4239147905 0.0871925192 0.5951712216 O1 -0.3770620000 2 O1_0 O -0.6130349265 0.0374524900 0.6336832494 O1 -0.3770620000 2 C5_0 C -1.1042727404 0.0296863917 0.1401785719 C3 -0.1201610000 2 H4_0 H -0.9285059428 0.0122108864 0.3984361495 H 0.1201610000 0 H6_0 H -1.2288796283 0.0542298112 -0.1095525763 H 0.1201610000 0 H5_0 H -1.2399915574 0.0070796033 0.1009559275 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1517 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1422312072 _cell_length_b 21.9888559783 _cell_length_c 8.7935368134 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.6954021436 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2404904722 0.6666370090 0.2981014618 S2 -0.0456008000 3 C8_0 C 0.0468220988 0.7016023551 0.1144397439 C3 0.4517458000 2 C11_0 C 0.1488814481 0.5942240140 0.2175530157 C3 0.0995224000 2 N0_0 N 0.0193654576 0.7626651124 0.0822965382 N -0.5066723000 2 C9_0 C -0.0834618051 0.6578797113 -0.0069868131 C3 -0.4854364000 2 C1_0 C 0.2647702261 0.5399705166 0.3224075682 C4 -0.1639421000 3 C10_0 C -0.0242224300 0.5971632737 0.0554058110 C3 -0.1193350000 2 C2_0 C 0.1202522265 0.8124220814 0.1815402393 C3 0.4659746000 2 H0_0 H -0.1061505578 0.7756268484 -0.0367093550 H 0.3325750000 0 C0_0 C -0.2415202250 0.6748023426 -0.1743758087 C2 0.5043514000 1 H1_0 H 0.2836718625 0.5415009980 0.4540002903 H 0.0677642000 0 H2_0 H 0.4253635540 0.5364251857 0.3349342154 H 0.0677642000 0 H3_0 H 0.1758715639 0.4983875495 0.2605545157 H 0.0677642000 0 H8_0 H -0.1077409862 0.5572419398 -0.0195722515 H 0.1201610000 0 C3_0 C 0.0487117410 0.8724168161 0.1135360439 C3 -0.3694294000 2 C7_0 C 0.2929056727 0.8086125173 0.3519032163 C3 -0.1393062000 2 N2_0 N -0.3658385052 0.6919662497 -0.3127570195 N -0.4826460000 1 N1_0 N -0.1317795017 0.8827925652 -0.0532228277 N 0.6580224000 2 C4_0 C 0.1528368659 0.9243125945 0.2112063421 C3 -0.0094750000 2 C6_0 C 0.3911198162 0.8601983515 0.4468663110 C3 -0.1201610000 2 H7_0 H 0.3537408806 0.7645988002 0.4120212166 H 0.1201610000 0 O0_0 O -0.2247344936 0.8377841557 -0.1510783406 O1 -0.3770620000 2 O1_0 O -0.1962384815 0.9358671358 -0.1002043206 O1 -0.3770620000 2 C5_0 C 0.3231008219 0.9184827699 0.3762407566 C3 -0.1201610000 2 H4_0 H 0.0958971017 0.9687515904 0.1530064049 H 0.1201610000 0 H6_0 H 0.5232288389 0.8551003086 0.5780536473 H 0.1201610000 0 H5_0 H 0.4024655207 0.9587974023 0.4516832321 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1518 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.2267988598 _cell_length_b 3.9116031698 _cell_length_c 17.4081837419 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.6793822860 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3963318070 -0.3921646525 -0.5650061064 S2 -0.0456008000 3 C8_0 C -0.4013436928 -0.5045282818 -0.4705511680 C3 0.4517458000 2 C11_0 C -0.4409802972 -0.5506277116 -0.5984602603 C3 0.0995224000 2 N0_0 N -0.3764299610 -0.4398451943 -0.4062729273 N -0.5066723000 2 C9_0 C -0.4364908314 -0.6683980322 -0.4661962697 C3 -0.4854364000 2 C1_0 C -0.4553958904 -0.5304533354 -0.6814599362 C4 -0.1639421000 3 C10_0 C -0.4586503362 -0.6886230955 -0.5391756287 C3 -0.1193350000 2 C2_0 C -0.3413327448 -0.2880264476 -0.3977974614 C3 0.4659746000 2 H0_0 H -0.3857901995 -0.4993638381 -0.3532736955 H 0.3325750000 0 C0_0 C -0.4475425143 -0.8123068005 -0.3976790202 C2 0.5043514000 1 H1_0 H -0.4364905916 -0.6614139088 -0.7184207461 H 0.0677642000 0 H2_0 H -0.4583943257 -0.2659005299 -0.7022034412 H 0.0677642000 0 H3_0 H -0.4835396102 -0.6521102651 -0.6895892955 H 0.0677642000 0 H8_0 H -0.4867218290 -0.8057340243 -0.5478400917 H 0.1201610000 0 C3_0 C -0.3227222004 -0.2151259887 -0.3223726934 C3 -0.3694294000 2 C7_0 C -0.3214560647 -0.1935306461 -0.4613985776 C3 -0.1393062000 2 N2_0 N -0.4563452734 -0.9450409077 -0.3417942647 N -0.4826460000 1 N1_0 N -0.3391499142 -0.3012273718 -0.2525065525 N 0.6580224000 2 C4_0 C -0.2867128024 -0.0574082713 -0.3136995631 C3 -0.0094750000 2 C6_0 C -0.2859415784 -0.0411889726 -0.4511800796 C3 -0.1201610000 2 H7_0 H -0.3338210591 -0.2465354036 -0.5198915996 H 0.1201610000 0 O0_0 O -0.3699385313 -0.4707790514 -0.2571707688 O1 -0.3770620000 2 O1_0 O -0.3227053508 -0.2107032644 -0.1890752629 O1 -0.3770620000 2 C5_0 C -0.2679447632 0.0276731741 -0.3770627197 C3 -0.1201610000 2 H4_0 H -0.2742138375 -0.0056068841 -0.2551881096 H 0.1201610000 0 H6_0 H -0.2718776688 0.0230163047 -0.5023046549 H 0.1201610000 0 H5_0 H -0.2397586859 0.1447423801 -0.3691125242 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1519 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.7678394953 _cell_length_b 7.4093573262 _cell_length_c 15.8250953458 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.3912841700 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1050951091 0.1248916288 0.8915332077 S2 -0.0456008000 3 C8_0 C -0.1411533325 0.0812141762 0.7948543269 C3 0.4517458000 2 C11_0 C -0.2702589572 0.1194328101 0.9587825104 C3 0.0995224000 2 N0_0 N -0.0525582943 0.0847704123 0.7090861231 N -0.5066723000 2 C9_0 C -0.2775803507 0.0628603679 0.8148496715 C3 -0.4854364000 2 C1_0 C -0.3088185697 0.1455108596 1.0576339679 C4 -0.1639421000 3 C10_0 C -0.3488338846 0.0871725148 0.9082233575 C3 -0.1193350000 2 C2_0 C 0.0827779004 0.0885527074 0.6779975477 C3 0.4659746000 2 H0_0 H -0.0903468629 0.1017199088 0.6574802270 H 0.3325750000 0 C0_0 C -0.3377957818 0.0236846718 0.7504191761 C2 0.5043514000 1 H1_0 H -0.2817082088 0.2798359850 1.0748435525 H 0.0677642000 0 H2_0 H -0.2614174075 0.0446377336 1.0877104454 H 0.0677642000 0 H3_0 H -0.4159445759 0.1320712028 1.0889413895 H 0.0677642000 0 H8_0 H -0.4557885005 0.0817788860 0.9360427345 H 0.1201610000 0 C3_0 C 0.1534599994 0.1302042088 0.5858179502 C3 -0.3694294000 2 C7_0 C 0.1592629635 0.0502641578 0.7329976232 C3 -0.1393062000 2 N2_0 N -0.3891907820 -0.0107320503 0.6978181946 N -0.4826460000 1 N1_0 N 0.0883134051 0.1822662839 0.5240563447 N 0.6580224000 2 C4_0 C 0.2919540209 0.1253057025 0.5518667590 C3 -0.0094750000 2 C6_0 C 0.2956079068 0.0477172009 0.6984763512 C3 -0.1201610000 2 H7_0 H 0.1105087038 0.0170304459 0.8033369922 H 0.1201610000 0 O0_0 O -0.0369829809 0.1763453408 0.5493526534 O1 -0.3770620000 2 O1_0 O 0.1548709286 0.2342425894 0.4475885926 O1 -0.3770620000 2 C5_0 C 0.3631558997 0.0831262897 0.6073814960 C3 -0.1201610000 2 H4_0 H 0.3395146705 0.1541808502 0.4807980043 H 0.1201610000 0 H6_0 H 0.3521011152 0.0156848729 0.7422097078 H 0.1201610000 0 H5_0 H 0.4703091841 0.0767489694 0.5816685612 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1520 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.4765623274 _cell_length_b 12.2049094583 _cell_length_c 11.9116404099 _cell_angle_alpha 83.5364971862 _cell_angle_beta 98.1394514476 _cell_angle_gamma 100.1528559765 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2630278844 0.2074736709 0.5770782256 S2 -0.0456008000 3 C8_0 C 0.3289165467 0.3185226344 0.4827094401 C3 0.4517458000 2 C11_0 C 0.1179261474 0.2738996949 0.6180515275 C3 0.0995224000 2 N0_0 N 0.4491936074 0.3258920036 0.4151281464 N -0.5066723000 2 C9_0 C 0.2378084643 0.4043556082 0.4825880920 C3 -0.4854364000 2 C1_0 C 0.0129375104 0.2176753666 0.7051538291 C4 -0.1639421000 3 C10_0 C 0.1194577385 0.3772513405 0.5601464113 C3 -0.1193350000 2 C2_0 C 0.5694287776 0.2633523972 0.4172215013 C3 0.4659746000 2 H0_0 H 0.4639687373 0.3953734863 0.3564645195 H 0.3325750000 0 C0_0 C 0.2634734491 0.5057053267 0.4132525548 C2 0.5043514000 1 H1_0 H -0.0359696616 0.1303720085 0.6897309336 H 0.0677642000 0 H2_0 H -0.0880226666 0.2633585750 0.7032725991 H 0.0677642000 0 H3_0 H 0.0783968245 0.2173065999 0.7916940465 H 0.0677642000 0 H8_0 H 0.0388920108 0.4333327463 0.5735675309 H 0.1201610000 0 C3_0 C 0.6978008877 0.3005548200 0.3483285121 C3 -0.3694294000 2 C7_0 C 0.5777171538 0.1626232761 0.4871542916 C3 -0.1393062000 2 N2_0 N 0.2847612395 0.5894458367 0.3545706973 N -0.4826460000 1 N1_0 N 0.7094544261 0.4041413824 0.2770704629 N 0.6580224000 2 C4_0 C 0.8219914227 0.2377848173 0.3497071724 C3 -0.0094750000 2 C6_0 C 0.7018105575 0.1023393379 0.4876536693 C3 -0.1201610000 2 H7_0 H 0.4861415968 0.1316306550 0.5433370542 H 0.1201610000 0 O0_0 O 0.8351143109 0.4393013755 0.2322555612 O1 -0.3770620000 2 O1_0 O 0.5918515623 0.4577556241 0.2618707176 O1 -0.3770620000 2 C5_0 C 0.8243273449 0.1385736463 0.4177845427 C3 -0.1201610000 2 H4_0 H 0.9141934582 0.2692372112 0.2942198072 H 0.1201610000 0 H6_0 H 0.7050037798 0.0257852242 0.5441444220 H 0.1201610000 0 H5_0 H 0.9203430910 0.0902336836 0.4165141078 H 0.1201610000 0 C6_1 C 0.5640921633 0.1555116213 0.8076873644 C3 -0.1201610000 2 C5_1 C 0.5492011227 0.0446148555 0.7811038453 C3 -0.1201610000 2 C7_1 C 0.4646107981 0.1846711672 0.8779532564 C3 -0.1393062000 2 H6_1 H 0.6541375874 0.2205538845 0.7727538409 H 0.1201610000 0 C4_1 C 0.4320612507 -0.0354194499 0.8251473762 C3 -0.0094750000 2 H5_1 H 0.6304463644 0.0211926006 0.7283485300 H 0.1201610000 0 C2_1 C 0.3445655012 0.1050049360 0.9258840333 C3 0.4659746000 2 H7_1 H 0.4814843888 0.2708778309 0.8982714520 H 0.1201610000 0 C3_1 C 0.3292231940 -0.0074416090 0.8964137608 C3 -0.3694294000 2 H4_1 H 0.4169053959 -0.1223016312 0.8072488346 H 0.1201610000 0 N0_1 N 0.2494317811 0.1321460723 0.9990818113 N -0.5066723000 2 N1_1 N 0.2137807660 -0.0971911766 0.9395448490 N 0.6580224000 2 C8_1 C 0.2440727493 0.2341034069 1.0362911843 C3 0.4517458000 2 H0_1 H 0.1720922102 0.0635287748 1.0293699415 H 0.3325750000 0 O0_1 O 0.1220251057 -0.0771782194 1.0072711309 O1 -0.3770620000 2 O1_1 O 0.2058375890 -0.1926122118 0.9097181855 O1 -0.3770620000 2 S0_1 S 0.2745330522 0.3619824427 0.9567930314 S2 -0.0456008000 3 C9_1 C 0.1936538624 0.2468870755 1.1403223753 C3 -0.4854364000 2 C11_1 C 0.2227357894 0.4326554689 1.0614263933 C3 0.0995224000 2 C0_1 C 0.1617754734 0.1571585668 1.2236063249 C2 0.5043514000 1 C10_1 C 0.1810696036 0.3600739776 1.1526281576 C3 -0.1193350000 2 C1_1 C 0.2301082122 0.5562798378 1.0460484253 C4 -0.1639421000 3 N2_1 N 0.1374651854 0.0827071600 1.2935621397 N -0.4826460000 1 H8_1 H 0.1430704466 0.3867519638 1.2271935511 H 0.1201610000 0 H1_1 H 0.1301536668 0.5815684105 0.9851207611 H 0.0677642000 0 H2_1 H 0.2248871190 0.5871527433 1.1282522605 H 0.0677642000 0 H3_1 H 0.3423285698 0.5979936439 1.0133206213 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1521 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.0860618207 _cell_length_b 10.2111000610 _cell_length_c 15.4248459522 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6567314992 0.2651858170 0.9972289597 S2 -0.0456008000 3 C8_0 C -0.5690580131 0.3405260009 1.0491724630 C3 0.4517458000 2 C11_0 C -0.5886320010 0.1496813467 0.9477563120 C3 0.0995224000 2 N0_0 N -0.5723608281 0.4466732007 1.1032597483 N -0.5066723000 2 C9_0 C -0.4890298027 0.2787244465 1.0267985485 C3 -0.4854364000 2 C1_0 C -0.6255697215 0.0478140757 0.8887609472 C4 -0.1639421000 3 C10_0 C -0.5019313861 0.1700624065 0.9699243181 C3 -0.1193350000 2 C2_0 C -0.6415545562 0.5118084793 1.1412287824 C3 0.4659746000 2 H0_0 H -0.5120539044 0.4831517789 1.1247484199 H 0.3325750000 0 C0_0 C -0.4057874911 0.3237740820 1.0552066965 C2 0.5043514000 1 H1_0 H -0.6509006501 0.0909159534 0.8283569576 H 0.0677642000 0 H2_0 H -0.6808745050 -0.0062123366 0.9180985889 H 0.0677642000 0 H3_0 H -0.5726806159 -0.0213578712 0.8718712649 H 0.0677642000 0 H8_0 H -0.4479216094 0.1092394590 0.9462386635 H 0.1201610000 0 C3_0 C -0.6250290710 0.6255961233 1.1934938933 C3 -0.3694294000 2 C7_0 C -0.7309001585 0.4720168480 1.1332553798 C3 -0.1393062000 2 N2_0 N -0.3366091469 0.3637941697 1.0774411966 N -0.4826460000 1 N1_0 N -0.5373982179 0.6752000748 1.2086981876 N 0.6580224000 2 C4_0 C -0.6947348997 0.6917179696 1.2351587380 C3 -0.0094750000 2 C6_0 C -0.7983320272 0.5371742184 1.1762734197 C3 -0.1201610000 2 H7_0 H -0.7468285535 0.3853700632 1.0954122522 H 0.1201610000 0 O0_0 O -0.5276709949 0.7828477215 1.2456102691 O1 -0.3770620000 2 O1_0 O -0.4712031411 0.6080702857 1.1843985024 O1 -0.3770620000 2 C5_0 C -0.7809130235 0.6477864281 1.2275167789 C3 -0.1201610000 2 H4_0 H -0.6784284401 0.7756102852 1.2756240045 H 0.1201610000 0 H6_0 H -0.8660168662 0.5001898985 1.1717899728 H 0.1201610000 0 H5_0 H -0.8348723237 0.6958489345 1.2617666322 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1522 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2619001451 _cell_length_b 11.5478699478 _cell_length_c 13.8676088384 _cell_angle_alpha 76.4500578869 _cell_angle_beta 92.6128339714 _cell_angle_gamma 71.5613835421 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3760404792 0.8481103701 0.1083950338 S2 -0.0456008000 3 C8_0 C 0.5164329691 0.9272612526 0.1251878871 C3 0.4517458000 2 C11_0 C 0.5400559543 0.7163018064 0.0958405519 C3 0.0995224000 2 N0_0 N 0.4766861005 1.0463702299 0.1383740891 N -0.5066723000 2 C9_0 C 0.6859700713 0.8515815720 0.1219968651 C3 -0.4854364000 2 C1_0 C 0.4992319704 0.6071142527 0.0753784685 C4 -0.1639421000 3 C10_0 C 0.6967589144 0.7321646113 0.1058572379 C3 -0.1193350000 2 C2_0 C 0.3229952676 1.1372270754 0.1388943572 C3 0.4659746000 2 H0_0 H 0.5790111968 1.0780405921 0.1476616474 H 0.3325750000 0 C0_0 C 0.8256966943 0.8954065577 0.1291089134 C2 0.5043514000 1 H1_0 H 0.4789921987 0.5436097588 0.1431707297 H 0.0677642000 0 H2_0 H 0.6066129689 0.5505413292 0.0439979448 H 0.0677642000 0 H3_0 H 0.3830982503 0.6382500908 0.0210222416 H 0.0677642000 0 H8_0 H 0.8181083698 0.6619121552 0.1013229322 H 0.1201610000 0 C3_0 C 0.3202218893 1.2529814346 0.1612343087 C3 -0.3694294000 2 C7_0 C 0.1620410741 1.1230201634 0.1195587819 C3 -0.1393062000 2 N2_0 N 0.9377096283 0.9363682183 0.1339039537 N -0.4826460000 1 N1_0 N 0.4740272930 1.2761450982 0.1876810802 N 0.6580224000 2 C4_0 C 0.1637126355 1.3485217557 0.1602169888 C3 -0.0094750000 2 C6_0 C 0.0094000481 1.2182911935 0.1182834850 C3 -0.1201610000 2 H7_0 H 0.1532080296 1.0365564298 0.1051101521 H 0.1201610000 0 O0_0 O 0.6167358706 1.2078491442 0.1690590564 O1 -0.3770620000 2 O1_0 O 0.4655866351 1.3635495843 0.2282515748 O1 -0.3770620000 2 C5_0 C 0.0089681576 1.3325772216 0.1375142561 C3 -0.1201610000 2 H4_0 H 0.1677768055 1.4339658057 0.1791029986 H 0.1201610000 0 H6_0 H -0.1111772145 1.2018433644 0.1041143066 H 0.1201610000 0 H5_0 H -0.1117859622 1.4064773594 0.1376867165 H 0.1201610000 0 C8_1 C 0.2833422682 0.7665559948 0.3712665300 C3 0.4517458000 2 S0_1 S 0.4750107914 0.7734484501 0.4202579565 S2 -0.0456008000 3 N0_1 N 0.1235315086 0.8548233447 0.3628533408 N -0.5066723000 2 C9_1 C 0.3127927347 0.6518205221 0.3450801276 C3 -0.4854364000 2 C11_1 C 0.5932757779 0.6256537892 0.4071339271 C3 0.0995224000 2 C2_1 C 0.0743210293 0.9765267930 0.3711490463 C3 0.4659746000 2 H0_1 H 0.0180593838 0.8281106031 0.3494727111 H 0.3325750000 0 C0_1 C 0.1813759925 0.6196902427 0.3014832817 C2 0.5043514000 1 C10_1 C 0.4895594394 0.5728534976 0.3664774004 C3 -0.1193350000 2 C1_1 C 0.7831974462 0.5747691992 0.4377569314 C4 -0.1639421000 3 C3_1 C -0.1035427511 1.0456397728 0.3716846178 C3 -0.3694294000 2 C7_1 C 0.1928953773 1.0403988782 0.3792381952 C3 -0.1393062000 2 N2_1 N 0.0715602583 0.5928577517 0.2657334503 N -0.4826460000 1 H8_1 H 0.5352100093 0.4805927025 0.3509602870 H 0.1201610000 0 H1_1 H 0.8241136755 0.4726904772 0.4730143782 H 0.0677642000 0 H2_1 H 0.8538378551 0.5903663226 0.3732841284 H 0.0677642000 0 H3_1 H 0.8220972951 0.6191047020 0.4924403415 H 0.0677642000 0 N1_1 N -0.2365023862 0.9910171776 0.3679437066 N 0.6580224000 2 C4_1 C -0.1551573120 1.1715830631 0.3781401760 C3 -0.0094750000 2 C6_1 C 0.1393040801 1.1637187609 0.3868483472 C3 -0.1201610000 2 H7_1 H 0.3291819008 0.9941850349 0.3772816690 H 0.1201610000 0 O0_1 O -0.3865076047 1.0528305827 0.3768094499 O1 -0.3770620000 2 O1_1 O -0.1987713119 0.8799732512 0.3568043739 O1 -0.3770620000 2 C5_1 C -0.0357189597 1.2307520778 0.3857729856 C3 -0.1201610000 2 H4_1 H -0.2918645276 1.2203690786 0.3761817493 H 0.1201610000 0 H6_1 H 0.2357945070 1.2089422914 0.3919888820 H 0.1201610000 0 H5_1 H -0.0770068388 1.3289465755 0.3889400828 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1523 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.9837409755 _cell_length_b 9.6172801171 _cell_length_c 18.2082085082 _cell_angle_alpha 95.6779564597 _cell_angle_beta 87.0529045768 _cell_angle_gamma 100.7617692041 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7385544660 0.7015760537 0.3078547450 S2 -0.0456008000 3 C8_0 C 0.7826459008 0.6452005053 0.3914537176 C3 0.4517458000 2 C11_0 C 0.8643998562 0.8736425325 0.3303115866 C3 0.0995224000 2 N0_0 N 0.7209032022 0.5143352726 0.4161515610 N -0.5066723000 2 C9_0 C 0.8884635931 0.7586626481 0.4357448156 C3 -0.4854364000 2 C1_0 C 0.8885649736 0.9835529204 0.2765249273 C4 -0.1639421000 3 C10_0 C 0.9341242553 0.8868245382 0.3999341480 C3 -0.1193350000 2 C2_0 C 0.6351659522 0.3860465000 0.3824958339 C3 0.4659746000 2 H0_0 H 0.7389210472 0.5061932013 0.4718682538 H 0.3325750000 0 C0_0 C 0.9317650313 0.7443109327 0.5089947637 C2 0.5043514000 1 H1_0 H 0.9481251522 1.0870556090 0.3053776933 H 0.0677642000 0 H2_0 H 0.7488449535 0.9925301063 0.2540423314 H 0.0677642000 0 H3_0 H 0.9889386922 0.9612131379 0.2300784979 H 0.0677642000 0 H8_0 H 1.0164644048 0.9857407250 0.4249802650 H 0.1201610000 0 C3_0 C 0.5759356438 0.2673055034 0.4256464039 C3 -0.3694294000 2 C7_0 C 0.6050496383 0.3612651654 0.3059436147 C3 -0.1393062000 2 N2_0 N 0.9614928315 0.7299284991 0.5703366386 N -0.4826460000 1 N1_0 N 0.6108107072 0.2759496794 0.5029932274 N 0.6580224000 2 C4_0 C 0.4842812200 0.1347824107 0.3929525540 C3 -0.0094750000 2 C6_0 C 0.5157928222 0.2295586723 0.2746428905 C3 -0.1201610000 2 H7_0 H 0.6557834763 0.4453421832 0.2699472127 H 0.1201610000 0 O0_0 O 0.6872357552 0.3947122064 0.5359723669 O1 -0.3770620000 2 O1_0 O 0.5672619800 0.1679201157 0.5370221962 O1 -0.3770620000 2 C5_0 C 0.4512421839 0.1159997682 0.3181484242 C3 -0.1201610000 2 H4_0 H 0.4429877125 0.0481315918 0.4280026572 H 0.1201610000 0 H6_0 H 0.4984199977 0.2158574068 0.2150644691 H 0.1201610000 0 H5_0 H 0.3790160942 0.0135797390 0.2928270623 H 0.1201610000 0 H8_1 H 0.6713623643 0.7756751971 0.1618199355 H 0.1201610000 0 C10_1 C 0.7058647686 0.7629981494 0.1029312431 C3 -0.1193350000 2 C9_1 C 0.7290882357 0.6300413407 0.0646757527 C3 -0.4854364000 2 C11_1 C 0.7244054275 0.8711408130 0.0580015550 C3 0.0995224000 2 C0_1 C 0.7066665151 0.5005377386 0.0970188603 C2 0.5043514000 1 C8_1 C 0.7685181298 0.6384513285 -0.0114237471 C3 0.4517458000 2 S0_1 S 0.7739034558 0.8101159106 -0.0327070188 S2 -0.0456008000 3 C1_1 C 0.6990326571 1.0216296742 0.0764218932 C4 -0.1639421000 3 N2_1 N 0.6861654576 0.3904923021 0.1217250634 N -0.4826460000 1 N0_1 N 0.7914239689 0.5221041729 -0.0586528848 N -0.5066723000 2 H1_1 H 0.7902982967 1.0729146100 0.1224159298 H 0.0677642000 0 H2_1 H 0.7371903056 1.0857619211 0.0294865195 H 0.0677642000 0 H3_1 H 0.5464934369 1.0253314358 0.0934098093 H 0.0677642000 0 C2_1 C 0.8091837798 0.5035615433 -0.1341180991 C3 0.4659746000 2 H0_1 H 0.7758246248 0.4259917987 -0.0356725085 H 0.3325750000 0 C3_1 C 0.7862337379 0.3629669895 -0.1713488333 C3 -0.3694294000 2 C7_1 C 0.8485719337 0.6179976397 -0.1788842136 C3 -0.1393062000 2 N1_1 N 0.7598595186 0.2380329398 -0.1324657483 N 0.6580224000 2 C4_1 C 0.7876704527 0.3428611575 -0.2489774881 C3 -0.0094750000 2 C6_1 C 0.8547757023 0.5954182847 -0.2551408387 C3 -0.1201610000 2 H7_1 H 0.8783327580 0.7263195863 -0.1530854003 H 0.1201610000 0 O0_1 O 0.7295820291 0.1182311692 -0.1677733068 O1 -0.3770620000 2 O1_1 O 0.7680539984 0.2508747479 -0.0626454483 O1 -0.3770620000 2 C5_1 C 0.8192845226 0.4574099085 -0.2909052307 C3 -0.1201610000 2 H4_1 H 0.7650164628 0.2346626757 -0.2750288999 H 0.1201610000 0 H6_1 H 0.8870011575 0.6855337334 -0.2884473154 H 0.1201610000 0 H5_1 H 0.8170104105 0.4404485381 -0.3508373975 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1524 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 27.3761326011 _cell_length_b 5.5400375375 _cell_length_c 15.8731799766 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8466097341 0.0737343359 0.7269325667 S2 -0.0456008000 3 C8_0 C 0.8512047169 0.0682006233 0.6183891471 C3 0.4517458000 2 C11_0 C 0.8087295807 -0.1777958672 0.7300723662 C3 0.0995224000 2 N0_0 N 0.8777157764 0.2207774807 0.5678836569 N -0.5066723000 2 C9_0 C 0.8233232286 -0.1238916158 0.5861805420 C3 -0.4854364000 2 C1_0 C 0.7922386930 -0.2777001750 0.8124840156 C4 -0.1639421000 3 C10_0 C 0.7994013167 -0.2605746864 0.6503724886 C3 -0.1193350000 2 C2_0 C 0.9079718284 0.4104499921 0.5864356602 C3 0.4659746000 2 H0_0 H 0.8767284837 0.1881872251 0.5035812455 H 0.3325750000 0 C0_0 C 0.8217992986 -0.1785823176 0.4997072095 C2 0.5043514000 1 H1_0 H 0.7961519584 -0.1452675694 0.8632165605 H 0.0677642000 0 H2_0 H 0.8135801873 -0.4379084014 0.8301533394 H 0.0677642000 0 H3_0 H 0.7536556261 -0.3298325776 0.8092928641 H 0.0677642000 0 H8_0 H 0.7765152715 -0.4169302796 0.6372903117 H 0.1201610000 0 C3_0 C 0.9306104676 0.5462998855 0.5200511682 C3 -0.3694294000 2 C7_0 C 0.9179386069 0.4864455421 0.6696734648 C3 -0.1393062000 2 N2_0 N 0.8220630573 -0.2217149392 0.4274415061 N -0.4826460000 1 N1_0 N 0.9249600887 0.4871794027 0.4324121099 N 0.6580224000 2 C4_0 C 0.9598155173 0.7480752205 0.5384031860 C3 -0.0094750000 2 C6_0 C 0.9468960468 0.6853307372 0.6861822027 C3 -0.1201610000 2 H7_0 H 0.9029336784 0.3895136916 0.7232471035 H 0.1201610000 0 O0_0 O 0.9017641049 0.2976787028 0.4123565202 O1 -0.3770620000 2 O1_0 O 0.9434466208 0.6208623471 0.3779667566 O1 -0.3770620000 2 C5_0 C 0.9681702581 0.8192469709 0.6205261543 C3 -0.1201610000 2 H4_0 H 0.9752293173 0.8445153274 0.4850632866 H 0.1201610000 0 H6_0 H 0.9525990348 0.7353036393 0.7518188745 H 0.1201610000 0 H5_0 H 0.9908813867 0.9762553501 0.6340488838 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1525 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I b a 2' _symmetry_Int_Tables_number 45 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,-y+1/2,z+1/2 7 x,-y,z+1/2 8 -x,y,z+1/2 _cell_length_a 22.1646989440 _cell_length_b 13.2778774510 _cell_length_c 8.3856711478 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1633128558 -1.1330559277 0.1804967332 S2 -0.0456008000 3 C8_0 C 0.2070831464 -1.1259980085 0.3504455574 C3 0.4517458000 2 C11_0 C 0.0961823146 -1.1317661701 0.2874770219 C3 0.0995224000 2 N0_0 N 0.2686528393 -1.1236989594 0.3590504260 N -0.5066723000 2 C9_0 C 0.1699277688 -1.1241642064 0.4861586845 C3 -0.4854364000 2 C1_0 C 0.0372310735 -1.1390618767 0.2022784034 C4 -0.1639421000 3 C10_0 C 0.1072172677 -1.1268412447 0.4476897396 C3 -0.1193350000 2 C2_0 C 0.3123460367 -1.1206556337 0.2437713958 C3 0.4659746000 2 H0_0 H 0.2875226663 -1.1253209477 0.4721037234 H 0.3325750000 0 C0_0 C 0.1929870451 -1.1236337180 0.6423808440 C2 0.5043514000 1 H1_0 H 0.0328151090 -1.2111925944 0.1385345683 H 0.0677642000 0 H2_0 H 0.0317888460 -1.0781050064 0.1143831899 H 0.0677642000 0 H3_0 H 0.0001578580 -1.1337513458 0.2887676438 H 0.0677642000 0 H8_0 H 0.0719497911 -1.1275100594 0.5377711311 H 0.1201610000 0 C3_0 C 0.3750457696 -1.1238468217 0.2870708137 C3 -0.3694294000 2 C7_0 C 0.2992074072 -1.1153941152 0.0793638970 C3 -0.1393062000 2 N2_0 N 0.2127291483 -1.1244917818 0.7719825940 N -0.4826460000 1 N1_0 N 0.3947957400 -1.1331833814 0.4490048304 N 0.6580224000 2 C4_0 C 0.4203614127 -1.1197391645 0.1696743956 C3 -0.0094750000 2 C6_0 C 0.3444469361 -1.1130820959 -0.0341692993 C3 -0.1201610000 2 H7_0 H 0.2529456005 -1.1135898483 0.0365544842 H 0.1201610000 0 O0_0 O 0.3562563498 -1.1309925437 0.5605829035 O1 -0.3770620000 2 O1_0 O 0.4497135489 -1.1441543367 0.4780436728 O1 -0.3770620000 2 C5_0 C 0.4055669750 -1.1144792198 0.0099667004 C3 -0.1201610000 2 H4_0 H 0.4672184435 -1.1211750946 0.2078912212 H 0.1201610000 0 H6_0 H 0.3318649941 -1.1104601311 -0.1596511162 H 0.1201610000 0 H5_0 H 0.4410391005 -1.1118439911 -0.0796375201 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1526 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 21.1733569888 _cell_length_b 3.8677877509 _cell_length_c 14.9032867319 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.5152531078 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6851127269 0.9290500115 -0.6988564361 S2 -0.0456008000 3 C8_0 C -0.7050728555 1.0583077578 -0.8113835146 C3 0.4517458000 2 C11_0 C -0.6060701160 1.0679808112 -0.6894523391 C3 0.0995224000 2 N0_0 N -0.7629530587 1.0193860811 -0.8689616929 N -0.5066723000 2 C9_0 C -0.6519073481 1.2120240282 -0.8397227059 C3 -0.4854364000 2 C1_0 C -0.5593406855 1.0228688866 -0.6024540222 C4 -0.1639421000 3 C10_0 C -0.5962691814 1.2137033083 -0.7694225247 C3 -0.1193350000 2 C2_0 C -0.8201400746 0.8781489744 -0.8566217827 C3 0.4659746000 2 H0_0 H -0.7656464115 1.1059910103 -0.9354792318 H 0.3325750000 0 C0_0 C -0.6546812805 1.3525978976 -0.9274225589 C2 0.5043514000 1 H1_0 H -0.5528790460 0.7491508987 -0.5834186577 H 0.0677642000 0 H2_0 H -0.5759009886 1.1558644105 -0.5458258102 H 0.0677642000 0 H3_0 H -0.5124769707 1.1286450259 -0.6099811268 H 0.0677642000 0 H8_0 H -0.5508707211 1.3261925817 -0.7787343026 H 0.1201610000 0 C3_0 C -0.8730994242 0.8605467407 -0.9318053199 C3 -0.3694294000 2 C7_0 C -0.8307193470 0.7450091524 -0.7723334990 C3 -0.1393062000 2 N2_0 N -0.6578728226 1.4733366907 -1.0002438556 N -0.4826460000 1 N1_0 N -0.8698161672 0.9892958305 -1.0211238345 N 0.6580224000 2 C4_0 C -0.9321828585 0.7188431655 -0.9203503465 C3 -0.0094750000 2 C6_0 C -0.8891296246 0.6014106240 -0.7631027477 C3 -0.1201610000 2 H7_0 H -0.7931148387 0.7575029431 -0.7120729866 H 0.1201610000 0 O0_0 O -0.8192639935 1.1413961496 -1.0345423544 O1 -0.3770620000 2 O1_0 O -0.9170468099 0.9520102858 -1.0840272543 O1 -0.3770620000 2 C5_0 C -0.9405982645 0.5877803282 -0.8372501468 C3 -0.1201610000 2 H4_0 H -0.9709656137 0.7202782606 -0.9791162595 H 0.1201610000 0 H6_0 H -0.8946607746 0.5017853632 -0.6966387185 H 0.1201610000 0 H5_0 H -0.9866602675 0.4769275295 -0.8301606497 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1527 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 14.9440372659 _cell_length_b 3.9012028185 _cell_length_c 20.7674238818 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0827402173 0.1862461173 0.5571543663 S2 -0.0456008000 3 C8_0 C -0.1898772740 0.3139051381 0.5375640921 C3 0.4517458000 2 C11_0 C -0.0921614433 0.3359053899 0.6357095357 C3 0.0995224000 2 N0_0 N -0.2345953964 0.2594999389 0.4807740179 N -0.5066723000 2 C9_0 C -0.2306219856 0.4757193389 0.5903635757 C3 -0.4854364000 2 C1_0 C -0.0169717060 0.2940459144 0.6821795935 C4 -0.1639421000 3 C10_0 C -0.1738897235 0.4856742412 0.6455609018 C3 -0.1193350000 2 C2_0 C -0.2090921158 0.1073243113 0.4243889407 C3 0.4659746000 2 H0_0 H -0.3016212536 0.3288602852 0.4796977075 H 0.3325750000 0 C0_0 C -0.3175872752 0.6129730961 0.5870956281 C2 0.5043514000 1 H1_0 H 0.0443271089 0.4139306795 0.6635354063 H 0.0677642000 0 H2_0 H -0.0020093439 0.0224531168 0.6910883259 H 0.0677642000 0 H3_0 H -0.0351667300 0.4138140343 0.7281435694 H 0.0677642000 0 H8_0 H -0.1932559648 0.6070089224 0.6905898219 H 0.1201610000 0 C3_0 C -0.2734635319 0.0530430697 0.3741113780 C3 -0.3694294000 2 C7_0 C -0.1204404800 -0.0006930447 0.4118412342 C3 -0.1393062000 2 N2_0 N -0.3896889227 0.7286407168 0.5825490447 N -0.4826460000 1 N1_0 N -0.3632103934 0.1805356303 0.3773662328 N 0.6580224000 2 C4_0 C -0.2493721544 -0.1204852989 0.3173419885 C3 -0.0094750000 2 C6_0 C -0.0978365793 -0.1630649867 0.3549351580 C3 -0.1201610000 2 H7_0 H -0.0673941916 0.0508184335 0.4463587259 H 0.1201610000 0 O0_0 O -0.3894880148 0.3345118209 0.4276937494 O1 -0.3770620000 2 O1_0 O -0.4137020608 0.1444380656 0.3298636863 O1 -0.3770620000 2 C5_0 C -0.1627050600 -0.2299086142 0.3074932636 C3 -0.1201610000 2 H4_0 H -0.3016350297 -0.1658421466 0.2819741017 H 0.1201610000 0 H6_0 H -0.0285907250 -0.2401392484 0.3474300479 H 0.1201610000 0 H5_0 H -0.1449930138 -0.3663362880 0.2635664562 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1528 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9709712643 _cell_length_b 13.2329084325 _cell_length_c 7.9340370876 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.7547657883 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2197803514 0.3400176748 -0.4681990448 S2 -0.0456008000 3 C8_0 C -0.2197126517 0.3955803734 -0.6650040569 C3 0.4517458000 2 C11_0 C -0.3634869294 0.3679631230 -0.4815954456 C3 0.0995224000 2 N0_0 N -0.1309377965 0.3970147382 -0.7482238510 N -0.5066723000 2 C9_0 C -0.3284552711 0.4354433897 -0.7373831332 C3 -0.4854364000 2 C1_0 C -0.4190961528 0.3372410829 -0.3386492918 C4 -0.1639421000 3 C10_0 C -0.4093186451 0.4181624369 -0.6318730649 C3 -0.1193350000 2 C2_0 C -0.0155809047 0.3824870331 -0.6894090277 C3 0.4659746000 2 H0_0 H -0.1513406413 0.4088487039 -0.8806765621 H 0.3325750000 0 C0_0 C -0.3499977564 0.4904806864 -0.8933827489 C2 0.5043514000 1 H1_0 H -0.5057493056 0.3689849502 -0.3612961274 H 0.0677642000 0 H2_0 H -0.3715833156 0.3655882680 -0.2130174980 H 0.0677642000 0 H3_0 H -0.4260323323 0.2546970130 -0.3289778998 H 0.0677642000 0 H8_0 H -0.4983181118 0.4420124674 -0.6700490355 H 0.1201610000 0 C3_0 C 0.0579323475 0.3773416044 -0.8095151843 C3 -0.3694294000 2 C7_0 C 0.0371513854 0.3745515745 -0.5122963748 C3 -0.1393062000 2 N2_0 N -0.3642639498 0.5370721411 -1.0219638112 N -0.4826460000 1 N1_0 N 0.0151448086 0.3826058435 -0.9926863577 N 0.6580224000 2 C4_0 C 0.1770812067 0.3668490412 -0.7517236285 C3 -0.0094750000 2 C6_0 C 0.1545453828 0.3627137357 -0.4581562565 C3 -0.1201610000 2 H7_0 H -0.0134959858 0.3806095248 -0.4144934797 H 0.1201610000 0 O0_0 O -0.0913031654 0.3963527557 -1.0527470386 O1 -0.3770620000 2 O1_0 O 0.0824915931 0.3734556794 -1.0909114861 O1 -0.3770620000 2 C5_0 C 0.2253664190 0.3589309575 -0.5775120835 C3 -0.1201610000 2 H4_0 H 0.2294681417 0.3666586508 -0.8476831726 H 0.1201610000 0 H6_0 H 0.1910325677 0.3574240078 -0.3199500606 H 0.1201610000 0 H5_0 H 0.3176550976 0.3503677628 -0.5337927372 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1529 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9089561747 _cell_length_b 40.4988021089 _cell_length_c 7.7023603648 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.6868423997 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6657147584 0.8438842703 0.0122720693 S2 -0.0456008000 3 C8_0 C -0.5152798567 0.8540512189 -0.2018046853 C3 0.4517458000 2 C11_0 C -0.4901535645 0.8044368895 -0.0083631430 C3 0.0995224000 2 N0_0 N -0.5698996544 0.8829447682 -0.2868510106 N -0.5066723000 2 C9_0 C -0.3265715094 0.8276521142 -0.2845715127 C3 -0.4854364000 2 C1_0 C -0.5335803046 0.7805182042 0.1398763717 C4 -0.1639421000 3 C10_0 C -0.3165248687 0.7997478940 -0.1721102110 C3 -0.1193350000 2 C2_0 C -0.7485674311 0.9110112816 -0.2329140733 C3 0.4659746000 2 H0_0 H -0.4669120424 0.8845898226 -0.4176152263 H 0.3325750000 0 C0_0 C -0.1651434114 0.8289651524 -0.4584473444 C2 0.5043514000 1 H1_0 H -0.4179719307 0.7568357994 0.0948267788 H 0.0677642000 0 H2_0 H -0.8065587653 0.7763187576 0.1881786611 H 0.0677642000 0 H3_0 H -0.4102576145 0.7894355140 0.2515788802 H 0.0677642000 0 H8_0 H -0.1786907622 0.7771191027 -0.2120405038 H 0.1201610000 0 C3_0 C -0.7743196649 0.9375928059 -0.3538709212 C3 -0.3694294000 2 C7_0 C -0.9135904804 0.9156285444 -0.0603832741 C3 -0.1393062000 2 N2_0 N -0.0281034780 0.8301773267 -0.6027531984 N -0.4826460000 1 N1_0 N -0.6131678431 0.9367257037 -0.5319556044 N 0.6580224000 2 C4_0 C -0.9573488742 0.9664516962 -0.3003087159 C3 -0.0094750000 2 C6_0 C -1.0950334487 0.9441857508 -0.0108239288 C3 -0.1201610000 2 H7_0 H -0.8994631057 0.8966222688 0.0380315368 H 0.1201610000 0 O0_0 O -0.6473016838 0.9607088710 -0.6299162531 O1 -0.3770620000 2 O1_0 O -0.4360395460 0.9117089410 -0.5866095879 O1 -0.3770620000 2 C5_0 C -1.1187860048 0.9698325225 -0.1313357997 C3 -0.1201610000 2 H4_0 H -0.9680507760 0.9861725352 -0.3947375497 H 0.1201610000 0 H6_0 H -1.2203340231 0.9464327603 0.1234163757 H 0.1201610000 0 H5_0 H -1.2608827355 0.9923346707 -0.0935043614 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1530 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6868692680 _cell_length_b 16.2915942235 _cell_length_c 10.3313000392 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.6713988958 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0990198203 0.2961737847 0.3542313364 S2 -0.0456008000 3 C8_0 C 0.0343381600 0.2479546074 0.4998429107 C3 0.4517458000 2 C11_0 C -0.2040150635 0.2050529942 0.2835760418 C3 0.0995224000 2 N0_0 N 0.1532435371 0.2852948388 0.6104419352 N -0.5066723000 2 C9_0 C -0.0050835112 0.1636343708 0.4930145050 C3 -0.4854364000 2 C1_0 C -0.3407254165 0.2056652942 0.1458533292 C4 -0.1639421000 3 C10_0 C -0.1403279291 0.1404536015 0.3693720173 C3 -0.1193350000 2 C2_0 C 0.2249826639 0.3631867315 0.6266985481 C3 0.4659746000 2 H0_0 H 0.2016077979 0.2507939636 0.6980614229 H 0.3325750000 0 C0_0 C 0.0804424318 0.1083975572 0.5979605486 C2 0.5043514000 1 H1_0 H -0.2798329703 0.2238417326 0.0666481639 H 0.0677642000 0 H2_0 H -0.4530433919 0.2487773617 0.1384242769 H 0.0677642000 0 H3_0 H -0.3990009716 0.1441296694 0.1211003665 H 0.0677642000 0 H8_0 H -0.1840872739 0.0771697505 0.3454132987 H 0.1201610000 0 C3_0 C 0.3291958134 0.3924358862 0.7582913512 C3 -0.3694294000 2 C7_0 C 0.2033895838 0.4177803194 0.5170030022 C3 -0.1393062000 2 N2_0 N 0.1509480415 0.0629068984 0.6861125806 N -0.4826460000 1 N1_0 N 0.3683888313 0.3419223573 0.8775089945 N 0.6580224000 2 C4_0 C 0.4035409304 0.4719888626 0.7756194694 C3 -0.0094750000 2 C6_0 C 0.2791023716 0.4956351671 0.5359672951 C3 -0.1201610000 2 H7_0 H 0.1340456154 0.3981899204 0.4135978758 H 0.1201610000 0 O0_0 O 0.3349794649 0.2655959212 0.8639465024 O1 -0.3770620000 2 O1_0 O 0.4349871549 0.3736264588 0.9916479383 O1 -0.3770620000 2 C5_0 C 0.3799180157 0.5235975229 0.6655066691 C3 -0.1201610000 2 H4_0 H 0.4832120493 0.4912698994 0.8770227057 H 0.1201610000 0 H6_0 H 0.2612659367 0.5341386005 0.4466466611 H 0.1201610000 0 H5_0 H 0.4432598782 0.5840315334 0.6796774956 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1531 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3125481458 _cell_length_b 21.2754025627 _cell_length_c 8.9794890579 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.8354639860 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1003281641 0.1970777744 0.9752664560 S2 -0.0456008000 3 C8_0 C 0.3093466255 0.2158225224 1.1797307542 C3 0.4517458000 2 C11_0 C 0.1455529680 0.1164725899 1.0117782576 C3 0.0995224000 2 N0_0 N 0.3780155210 0.2743080948 1.2504974464 N -0.5066723000 2 C9_0 C 0.4084309569 0.1609332707 1.2731508168 C3 -0.4854364000 2 C1_0 C 0.0143619599 0.0693548094 0.8749243278 C4 -0.1639421000 3 C10_0 C 0.3126862799 0.1052738848 1.1757036449 C3 -0.1193350000 2 C2_0 C 0.3208289322 0.3335551874 1.1839148416 C3 0.4659746000 2 H0_0 H 0.5017181711 0.2755718773 1.3787570546 H 0.3325750000 0 C0_0 C 0.5822291870 0.1633733593 1.4444112236 C2 0.5043514000 1 H1_0 H 0.0874747548 0.0227909506 0.9172080429 H 0.0677642000 0 H2_0 H 0.0038823038 0.0807596060 0.7516688824 H 0.0677642000 0 H3_0 H -0.1498090989 0.0670979197 0.8484567043 H 0.0677642000 0 H8_0 H 0.3669629335 0.0582877651 1.2269834035 H 0.1201610000 0 C3_0 C 0.4291038108 0.3869902803 1.2909442597 C3 -0.3694294000 2 C7_0 C 0.1576064547 0.3460862360 1.0115040557 C3 -0.1393062000 2 N2_0 N 0.7245671973 0.1684815125 1.5873265511 N -0.4826460000 1 N1_0 N 0.5922698498 0.3816377712 1.4697144492 N 0.6580224000 2 C4_0 C 0.3781227621 0.4482118700 1.2229737324 C3 -0.0094750000 2 C6_0 C 0.1116645935 0.4066371682 0.9466299434 C3 -0.1201610000 2 H7_0 H 0.0651323402 0.3077104243 0.9258752632 H 0.1201610000 0 O0_0 O 0.6773939430 0.4305588760 1.5548791427 O1 -0.3770620000 2 O1_0 O 0.6489905492 0.3277999125 1.5389055148 O1 -0.3770620000 2 C5_0 C 0.2243051263 0.4583139427 1.0515761092 C3 -0.1201610000 2 H4_0 H 0.4598846813 0.4870020308 1.3113038583 H 0.1201610000 0 H6_0 H -0.0158975477 0.4136566393 0.8126380954 H 0.1201610000 0 H5_0 H 0.1871763401 0.5059631591 1.0001775634 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1532 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.7657333989 _cell_length_b 8.9527770175 _cell_length_c 18.8932310988 _cell_angle_alpha 90.0000000000 _cell_angle_beta 141.5063644999 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1456517433 0.0587318637 0.6350891883 S2 -0.0456008000 3 C8_0 C -0.1446733669 -0.1294709671 0.6567632153 C3 0.4517458000 2 C11_0 C -0.1852243246 0.1102425302 0.6813683854 C3 0.0995224000 2 N0_0 N -0.1215750231 -0.2456022234 0.6343610682 N -0.5066723000 2 C9_0 C -0.1714876825 -0.1494080492 0.7023898232 C3 -0.4854364000 2 C1_0 C -0.2057830932 0.2695250579 0.6783168530 C4 -0.1639421000 3 C10_0 C -0.1948180840 -0.0122689937 0.7149239651 C3 -0.1193350000 2 C2_0 C -0.0991958266 -0.2491205201 0.5848091773 C3 0.4659746000 2 H0_0 H -0.1250811453 -0.3526002773 0.6518860640 H 0.3325750000 0 C0_0 C -0.1744566015 -0.2887440115 0.7339650307 C2 0.5043514000 1 H1_0 H -0.1430589394 0.3404935487 0.7324517065 H 0.0677642000 0 H2_0 H -0.2319182875 0.2782361847 0.7080776861 H 0.0677642000 0 H3_0 H -0.2597355332 0.3155716950 0.5917837841 H 0.0677642000 0 H8_0 H -0.2213080356 -0.0056962534 0.7439714215 H 0.1201610000 0 C3_0 C -0.0837001313 -0.3889304142 0.5639812710 C3 -0.3694294000 2 C7_0 C -0.0906160058 -0.1188945011 0.5511225267 C3 -0.1393062000 2 N2_0 N -0.1764639639 -0.4025767765 0.7626011483 N -0.4826460000 1 N1_0 N -0.0872956937 -0.5303800630 0.5964897592 N 0.6580224000 2 C4_0 C -0.0658820201 -0.3936723253 0.5077681321 C3 -0.0094750000 2 C6_0 C -0.0718230312 -0.1263834578 0.4970673835 C3 -0.1201610000 2 H7_0 H -0.0988843564 -0.0092684201 0.5671663353 H 0.1201610000 0 O0_0 O -0.1086185017 -0.5330576643 0.6415555575 O1 -0.3770620000 2 O1_0 O -0.0694569679 -0.6469568578 0.5802076901 O1 -0.3770620000 2 C5_0 C -0.0600801977 -0.2640408707 0.4737941010 C3 -0.1201610000 2 H4_0 H -0.0584597464 -0.5027614491 0.4902197366 H 0.1201610000 0 H6_0 H -0.0675856889 -0.0224163920 0.4712086713 H 0.1201610000 0 H5_0 H -0.0464749131 -0.2695244664 0.4299654249 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1533 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.5293295797 _cell_length_b 7.4147189029 _cell_length_c 24.0048984816 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.0106670794 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1564669779 0.9706896774 -0.2115212210 S2 -0.0456008000 3 C8_0 C 0.2797523207 0.9650779730 -0.1729378617 C3 0.4517458000 2 C11_0 C 0.1750938021 0.9780077064 -0.2795755218 C3 0.0995224000 2 N0_0 N 0.3221881812 0.9436854259 -0.1133635544 N -0.5066723000 2 C9_0 C 0.3331005991 0.9688805396 -0.2122816211 C3 -0.4854364000 2 C1_0 C 0.0892997175 0.9861196508 -0.3345290487 C4 -0.1639421000 3 C10_0 C 0.2723637452 0.9757999238 -0.2726478000 C3 -0.1193350000 2 C2_0 C 0.2870259796 0.9681379052 -0.0673477513 C3 0.4659746000 2 H0_0 H 0.3937176076 0.8994388581 -0.0985891525 H 0.3325750000 0 C0_0 C 0.4357574630 0.9634170956 -0.1926159474 C2 0.5043514000 1 H1_0 H 0.0404455062 1.0983474036 -0.3334343289 H 0.0677642000 0 H2_0 H 0.0461860219 0.8612794781 -0.3420459431 H 0.0677642000 0 H3_0 H 0.1134915919 1.0062085033 -0.3728273794 H 0.0677642000 0 H8_0 H 0.3021941710 0.9796056073 -0.3087690277 H 0.1201610000 0 C3_0 C 0.3447113988 0.9172014246 -0.0086048631 C3 -0.3694294000 2 C7_0 C 0.1949878149 1.0441331014 -0.0743940664 C3 -0.1393062000 2 N2_0 N 0.5209853123 0.9565924839 -0.1748477136 N -0.4826460000 1 N1_0 N 0.4373412871 0.8313295669 0.0041177539 N 0.6580224000 2 C4_0 C 0.3115025991 0.9472296065 0.0393815178 C3 -0.0094750000 2 C6_0 C 0.1624626793 1.0695244800 -0.0267652784 C3 -0.1201610000 2 H7_0 H 0.1498016803 1.0904712084 -0.1176782744 H 0.1201610000 0 O0_0 O 0.4725247388 0.8092241129 -0.0375038948 O1 -0.3770620000 2 O1_0 O 0.4820631855 0.7785638336 0.0549178326 O1 -0.3770620000 2 C5_0 C 0.2209314879 1.0223730304 0.0304916905 C3 -0.1201610000 2 H4_0 H 0.3597947933 0.9122837468 0.0831633544 H 0.1201610000 0 H6_0 H 0.0917761889 1.1318938918 -0.0336499421 H 0.1201610000 0 H5_0 H 0.1954727731 1.0482593171 0.0676744500 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1534 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9092964541 _cell_length_b 41.9406346664 _cell_length_c 8.1914137450 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.2793523591 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7440751231 -0.4062779201 -0.3490491312 S2 -0.0456008000 3 C8_0 C -0.6761823594 -0.3963993978 -0.1325179425 C3 0.4517458000 2 C11_0 C -0.8660980669 -0.4453723104 -0.3268969800 C3 0.0995224000 2 N0_0 N -0.5581406475 -0.3677039577 -0.0468562602 N -0.5066723000 2 C9_0 C -0.7554386125 -0.4226777744 -0.0480116976 C3 -0.4854364000 2 C1_0 C -0.9599981986 -0.4690057917 -0.4757871502 C4 -0.1639421000 3 C10_0 C -0.8605054673 -0.4502487291 -0.1607436028 C3 -0.1193350000 2 C2_0 C -0.4609089390 -0.3395325015 -0.1006639853 C3 0.4659746000 2 H0_0 H -0.5304528277 -0.3661515755 0.0847392403 H 0.3325750000 0 C0_0 C -0.7413941312 -0.4213158240 0.1263369607 C2 0.5043514000 1 H1_0 H -0.7197840874 -0.4730023285 -0.5093983740 H 0.0677642000 0 H2_0 H -1.1987963038 -0.4609872850 -0.5997782519 H 0.0677642000 0 H3_0 H -1.0350262721 -0.4917336332 -0.4326639993 H 0.0677642000 0 H8_0 H -0.9333188895 -0.4728810548 -0.1191659397 H 0.1201610000 0 C3_0 C -0.3457083153 -0.3128413883 0.0206439038 C3 -0.3694294000 2 C7_0 C -0.4671089093 -0.3348557670 -0.2727861915 C3 -0.1393062000 2 N2_0 N -0.7353304226 -0.4199770933 0.2704495019 N -0.4826460000 1 N1_0 N -0.3379768148 -0.3137452806 0.1972322274 N 0.6580224000 2 C4_0 C -0.2413952517 -0.2838533919 -0.0313480339 C3 -0.0094750000 2 C6_0 C -0.3575725474 -0.3062215091 -0.3202332922 C3 -0.1201610000 2 H7_0 H -0.5571261447 -0.3539955944 -0.3717810132 H 0.1201610000 0 O0_0 O -0.2483244049 -0.2892079187 0.2926749376 O1 -0.3770620000 2 O1_0 O -0.4252704832 -0.3393044502 0.2533482729 O1 -0.3770620000 2 C5_0 C -0.2408016666 -0.2804949816 -0.1988211611 C3 -0.1201610000 2 H4_0 H -0.1622100560 -0.2642707784 0.0645717891 H 0.1201610000 0 H6_0 H -0.3609649928 -0.3039707831 -0.4535142293 H 0.1201610000 0 H5_0 H -0.1468699859 -0.2581766831 -0.2341643921 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1535 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.8014152702 _cell_length_b 20.1590024290 _cell_length_c 3.8596438364 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9425690141 0.7894147929 0.4086804944 S2 -0.0456008000 3 C8_0 C 0.8367852144 0.7725273755 0.4803931028 C3 0.4517458000 2 C11_0 C 0.9213747056 0.8682907290 0.2479396972 C3 0.0995224000 2 N0_0 N 0.8023797063 0.7140275438 0.5963389734 N -0.5066723000 2 C9_0 C 0.7870084680 0.8270662265 0.3826034609 C3 -0.4854364000 2 C1_0 C 0.9914106635 0.9120862282 0.1286537974 C4 -0.1639421000 3 C10_0 C 0.8362540196 0.8806606597 0.2492984718 C3 -0.1193350000 2 C2_0 C 0.8381519599 0.6579560802 0.7326353643 C3 0.4659746000 2 H0_0 H 0.7373995544 0.7086642459 0.5693224608 H 0.3325750000 0 C0_0 C 0.6982499449 0.8286472685 0.4204817428 C2 0.5043514000 1 H1_0 H 1.0309512718 0.8875632918 -0.0670954068 H 0.0677642000 0 H2_0 H 1.0336949226 0.9264296860 0.3417724270 H 0.0677642000 0 H3_0 H 0.9645006941 0.9571445862 0.0141969139 H 0.0677642000 0 H8_0 H 0.8095072254 0.9272370336 0.1589547634 H 0.1201610000 0 C3_0 C 0.7873450121 0.5999015461 0.7888996236 C3 -0.3694294000 2 C7_0 C 0.9245539517 0.6533801979 0.8241627644 C3 -0.1393062000 2 N2_0 N 0.6246324820 0.8303981081 0.4562364993 N -0.4826460000 1 N1_0 N 0.7001808141 0.5965791610 0.6896113831 N 0.6580224000 2 C4_0 C 0.8226084836 0.5421889237 0.9345336717 C3 -0.0094750000 2 C6_0 C 0.9577168268 0.5963727473 0.9700464775 C3 -0.1201610000 2 H7_0 H 0.9665681150 0.6953893673 0.7853838620 H 0.1201610000 0 O0_0 O 0.6624302044 0.6490747958 0.5926648126 O1 -0.3770620000 2 O1_0 O 0.6627323797 0.5420917371 0.6976416777 O1 -0.3770620000 2 C5_0 C 0.9069557226 0.5401057158 1.0265235983 C3 -0.1201610000 2 H4_0 H 0.7810733004 0.4998794457 0.9748149345 H 0.1201610000 0 H6_0 H 1.0241827377 0.5967232190 1.0458387573 H 0.1201610000 0 H5_0 H 0.9332928705 0.4954221964 1.1424730798 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1536 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C 2 2 2_1' _symmetry_Int_Tables_number 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z+1/2 4 x,-y,-z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z+1/2 7 -x+1/2,y+1/2,-z+1/2 8 x+1/2,-y+1/2,-z _cell_length_a 7.6361384346 _cell_length_b 23.4110274363 _cell_length_c 13.5466256594 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2205342482 -0.1201531105 1.1935260319 S2 -0.0456008000 3 C8_0 C -0.3007210399 -0.1350701240 1.3098871061 C3 0.4517458000 2 C11_0 C -0.2225144301 -0.0469338952 1.2133490330 C3 0.0995224000 2 N0_0 N -0.3425502262 -0.1876823151 1.3471122975 N -0.5066723000 2 C9_0 C -0.3268191352 -0.0839616649 1.3622772919 C3 -0.4854364000 2 C1_0 C -0.1665506468 -0.0074839634 1.1326754754 C4 -0.1639421000 3 C10_0 C -0.2823187481 -0.0344315988 1.3060551334 C3 -0.1193350000 2 C2_0 C -0.3088610912 -0.2418726181 1.3139877233 C3 0.4659746000 2 H0_0 H -0.4067499716 -0.1884895448 1.4144527405 H 0.3325750000 0 C0_0 C -0.3919632099 -0.0817973315 1.4595790269 C2 0.5043514000 1 H1_0 H -0.0838396621 0.0267995099 1.1625681878 H 0.0677642000 0 H2_0 H -0.2801823848 0.0123666077 1.0962506074 H 0.0677642000 0 H3_0 H -0.0896630744 -0.0300394290 1.0764482806 H 0.0677642000 0 H8_0 H -0.2972993505 0.0086205143 1.3352816038 H 0.1201610000 0 C3_0 C -0.3640454973 -0.2903757649 1.3708536414 C3 -0.3694294000 2 C7_0 C -0.2208047372 -0.2535352080 1.2245529112 C3 -0.1393062000 2 N2_0 N -0.4469955876 -0.0793113770 1.5402620446 N -0.4826460000 1 N1_0 N -0.4627684894 -0.2852787284 1.4602480388 N 0.6580224000 2 C4_0 C -0.3243501577 -0.3461613346 1.3399882738 C3 -0.0094750000 2 C6_0 C -0.1868143583 -0.3089551568 1.1945131015 C3 -0.1201610000 2 H7_0 H -0.1742488454 -0.2187328532 1.1783773739 H 0.1201610000 0 O0_0 O -0.5094511104 -0.3291169526 1.5053082556 O1 -0.3770620000 2 O1_0 O -0.5040535420 -0.2359061363 1.4916067394 O1 -0.3770620000 2 C5_0 C -0.2366427828 -0.3557840020 1.2525576550 C3 -0.1201610000 2 H4_0 H -0.3657396405 -0.3809604924 1.3876190117 H 0.1201610000 0 H6_0 H -0.1167850928 -0.3158675795 1.1255796835 H 0.1201610000 0 H5_0 H -0.2040718856 -0.3988812383 1.2288257079 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1537 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 29.4372629623 _cell_length_b 39.3591789269 _cell_length_c 4.1326028586 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1721257358 0.7180726378 -2.1821294806 S2 -0.0456008000 3 C8_0 C -0.1183605234 0.7027199703 -2.2688759532 C3 0.4517458000 2 C11_0 C -0.1512082869 0.7537365826 -1.9827565705 C3 0.0995224000 2 N0_0 N -0.1080155069 0.6744776126 -2.4490624244 N -0.5066723000 2 C9_0 C -0.0854309898 0.7246808802 -2.1400263810 C3 -0.4854364000 2 C1_0 C -0.1836438856 0.7791868916 -1.8467072954 C4 -0.1639421000 3 C10_0 C -0.1047146673 0.7534730131 -1.9794456914 C3 -0.1193350000 2 C2_0 C -0.1347343104 0.6487465854 -2.5682619790 C3 0.4659746000 2 H0_0 H -0.0746063010 0.6719585114 -2.5247939469 H 0.3325750000 0 C0_0 C -0.0383155592 0.7185364216 -2.1668604211 C2 0.5043514000 1 H1_0 H -0.2009078241 0.7937990210 -2.0377480640 H 0.0677642000 0 H2_0 H -0.1654199080 0.7974282210 -1.6937813785 H 0.0677642000 0 H3_0 H -0.2099896085 0.7671196494 -1.6968993319 H 0.0677642000 0 H8_0 H -0.0837471802 0.7727403796 -1.8632391121 H 0.1201610000 0 C3_0 C -0.1156216100 0.6230033396 -2.7735002241 C3 -0.3694294000 2 C7_0 C -0.1813183388 0.6454493352 -2.4943758916 C3 -0.1393062000 2 N2_0 N 0.0006784953 0.7131453482 -2.1870750169 N -0.4826460000 1 N1_0 N -0.0693149752 0.6235153367 -2.8756887876 N 0.6580224000 2 C4_0 C -0.1425500794 0.5961910174 -2.8915861777 C3 -0.0094750000 2 C6_0 C -0.2070324246 0.6187596904 -2.6121477645 C3 -0.1201610000 2 H7_0 H -0.1975314166 0.6633098001 -2.3303048191 H 0.1201610000 0 O0_0 O -0.0433078810 0.6469023824 -2.7756790879 O1 -0.3770620000 2 O1_0 O -0.0551816674 0.6011933736 -3.0663046927 O1 -0.3770620000 2 C5_0 C -0.1879530067 0.5938781051 -2.8138719710 C3 -0.1201610000 2 H4_0 H -0.1264252595 0.5776590154 -3.0490968330 H 0.1201610000 0 H6_0 H -0.2425268379 0.6172187028 -2.5412696960 H 0.1201610000 0 H5_0 H -0.2087080639 0.5733155148 -2.9090908519 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1538 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.0949055647 _cell_length_b 6.9983191133 _cell_length_c 14.8345660560 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.7710597840 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2716742546 0.9289636885 0.5957754336 S2 -0.0456008000 3 C8_0 C -0.2906574175 0.8315214129 0.4844551738 C3 0.4517458000 2 C11_0 C -0.3527956645 1.1324467694 0.5471849463 C3 0.0995224000 2 N0_0 N -0.2509084536 0.6582605969 0.4638688170 N -0.5066723000 2 C9_0 C -0.3593448733 0.9542227242 0.4123577668 C3 -0.4854364000 2 C1_0 C -0.3703943477 1.2864604996 0.6102885755 C4 -0.1639421000 3 C10_0 C -0.3938559998 1.1238013718 0.4492069948 C3 -0.1193350000 2 C2_0 C -0.1690177138 0.5326160334 0.5184496296 C3 0.4659746000 2 H0_0 H -0.2799410160 0.6179024876 0.3922975032 H 0.3325750000 0 C0_0 C -0.3905963226 0.9076831815 0.3144546974 C2 0.5043514000 1 H1_0 H -0.4143349558 1.2340859141 0.6591634699 H 0.0677642000 0 H2_0 H -0.4244137295 1.4003452418 0.5660170167 H 0.0677642000 0 H3_0 H -0.2870626018 1.3493241227 0.6557752371 H 0.0677642000 0 H8_0 H -0.4490393751 1.2328219979 0.4029958145 H 0.1201610000 0 C3_0 C -0.1343997006 0.3705719823 0.4749825823 C3 -0.3694294000 2 C7_0 C -0.1127478547 0.5540912951 0.6183819337 C3 -0.1393062000 2 N2_0 N -0.4156847871 0.8625176903 0.2340133855 N -0.4826460000 1 N1_0 N -0.1826516856 0.3301239291 0.3743801094 N 0.6580224000 2 C4_0 C -0.0465588035 0.2460106050 0.5298398301 C3 -0.0094750000 2 C6_0 C -0.0269399735 0.4282464061 0.6710780799 C3 -0.1201610000 2 H7_0 H -0.1370901306 0.6730190226 0.6548917249 H 0.1201610000 0 O0_0 O -0.2587556159 0.4425391532 0.3206270653 O1 -0.3770620000 2 O1_0 O -0.1483667049 0.1864796671 0.3416239736 O1 -0.3770620000 2 C5_0 C 0.0079030180 0.2729207152 0.6270077400 C3 -0.1201610000 2 H4_0 H -0.0217810100 0.1305162206 0.4917600124 H 0.1201610000 0 H6_0 H 0.0142841454 0.4526019509 0.7477450459 H 0.1201610000 0 H5_0 H 0.0775013179 0.1760960011 0.6674370746 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1539 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8077462039 _cell_length_b 22.6385264647 _cell_length_c 7.7764258126 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.6009944531 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6929121411 0.5618835878 0.3949754789 S2 -0.0456008000 3 C8_0 C -0.8422437461 0.5210430007 0.5892354107 C3 0.4517458000 2 C11_0 C -0.8049838086 0.6280333563 0.4931050808 C3 0.0995224000 2 N0_0 N -0.8398020117 0.4611358263 0.6129959532 N -0.5066723000 2 C9_0 C -0.9760840068 0.5584531069 0.7247057679 C3 -0.4854364000 2 C1_0 C -0.7355012716 0.6844972459 0.3873413906 C4 -0.1639421000 3 C10_0 C -0.9514333764 0.6190508301 0.6683783529 C3 -0.1193350000 2 C2_0 C -0.7239600067 0.4178355191 0.4997272294 C3 0.4659746000 2 H0_0 H -0.9401795781 0.4440510211 0.7396178402 H 0.3325750000 0 C0_0 C -1.1241196434 0.5371588766 0.8927188164 C2 0.5043514000 1 H1_0 H -0.7306615809 0.6828590786 0.2439618836 H 0.0677642000 0 H2_0 H -0.5916879850 0.6948827403 0.3713614822 H 0.0677642000 0 H3_0 H -0.8307043044 0.7205921107 0.4663514503 H 0.0677642000 0 H8_0 H -1.0407315079 0.6544736503 0.7557819818 H 0.1201610000 0 C3_0 C -0.7536765911 0.3570044275 0.5582876847 C3 -0.3694294000 2 C7_0 C -0.5712580701 0.4299114049 0.3217951827 C3 -0.1393062000 2 N2_0 N -1.2489241269 0.5187017361 1.0299797652 N -0.4826460000 1 N1_0 N -0.8984325221 0.3384384981 0.7378685540 N 0.6580224000 2 C4_0 C -0.6401695458 0.3121497819 0.4377193220 C3 -0.0094750000 2 C6_0 C -0.4596873441 0.3853167554 0.2071242742 C3 -0.1201610000 2 H7_0 H -0.5348868668 0.4748826254 0.2703033631 H 0.1201610000 0 O0_0 O -1.0117536700 0.3765806281 0.8477594690 O1 -0.3770620000 2 O1_0 O -0.9114988564 0.2851155350 0.7835208588 O1 -0.3770620000 2 C5_0 C -0.4950158435 0.3258851270 0.2631061234 C3 -0.1201610000 2 H4_0 H -0.6721537556 0.2667487337 0.4869733342 H 0.1201610000 0 H6_0 H -0.3416205225 0.3971047415 0.0727630008 H 0.1201610000 0 H5_0 H -0.4067935116 0.2912697297 0.1706009979 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1540 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 16.1644604941 _cell_length_b 9.1350135004 _cell_length_c 16.7861119193 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.5561362654 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0339175606 0.3325349983 0.1367000113 S2 -0.0456008000 3 C8_0 C 0.0508067267 0.1478172988 0.1494917795 C3 0.4517458000 2 C11_0 C 0.1202520215 0.3837090855 0.1778424157 C3 0.0995224000 2 N0_0 N 0.0030362025 0.0328161062 0.1313431627 N -0.5066723000 2 C9_0 C 0.1223650250 0.1284759121 0.1840002766 C3 -0.4854364000 2 C1_0 C 0.1393903462 0.5410652258 0.1881813463 C4 -0.1639421000 3 C10_0 C 0.1607694342 0.2632432369 0.1998508747 C3 -0.1193350000 2 C2_0 C -0.0633564467 0.0270832424 0.0918692367 C3 0.4659746000 2 H0_0 H 0.0192516447 -0.0709392147 0.1480700112 H 0.3325750000 0 C0_0 C 0.1531138231 -0.0101331668 0.2002721187 C2 0.5043514000 1 H1_0 H 0.0905431797 0.5941952129 0.2338679275 H 0.0677642000 0 H2_0 H 0.1438663562 0.6035625046 0.1316434307 H 0.0677642000 0 H3_0 H 0.1996374001 0.5509126291 0.2082168558 H 0.0677642000 0 H8_0 H 0.2161458473 0.2703803278 0.2275497148 H 0.1201610000 0 C3_0 C -0.1039761220 -0.1095842281 0.0819507295 C3 -0.3694294000 2 C7_0 C -0.0946201096 0.1517147495 0.0576169602 C3 -0.1393062000 2 N2_0 N 0.1789088529 -0.1254030240 0.2138704545 N -0.4826460000 1 N1_0 N -0.0769646899 -0.2468481348 0.1102877188 N 0.6580224000 2 C4_0 C -0.1723795723 -0.1158872291 0.0419904747 C3 -0.0094750000 2 C6_0 C -0.1605293719 0.1418352420 0.0163901295 C3 -0.1201610000 2 H7_0 H -0.0655790731 0.2580303185 0.0616796959 H 0.1201610000 0 O0_0 O -0.1161232289 -0.3609128927 0.1010504213 O1 -0.3770620000 2 O1_0 O -0.0129387466 -0.2486686369 0.1433320407 O1 -0.3770620000 2 C5_0 C -0.2010579616 0.0081743717 0.0089746581 C3 -0.1201610000 2 H4_0 H -0.2007411937 -0.2225614074 0.0374204204 H 0.1201610000 0 H6_0 H -0.1799501392 0.2404702478 -0.0113924825 H 0.1201610000 0 H5_0 H -0.2531627187 0.0011667952 -0.0232800376 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1541 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.1856324346 _cell_length_b 17.1329167639 _cell_length_c 9.8610850976 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0415062728 0.9064022716 0.1027394355 S2 -0.0456008000 3 C8_0 C -0.1088569137 0.8249338412 0.0113736327 C3 0.4517458000 2 C11_0 C -0.0962885938 0.9701604700 -0.0283748562 C3 0.0995224000 2 N0_0 N -0.0964588834 0.7483800485 0.0514517129 N -0.5066723000 2 C9_0 C -0.1723325755 0.8476042312 -0.1170656985 C3 -0.4854364000 2 C1_0 C -0.0665274059 1.0556351830 -0.0091987832 C4 -0.1639421000 3 C10_0 C -0.1643949124 0.9301227146 -0.1377150424 C3 -0.1193350000 2 C2_0 C -0.0607970898 0.7162999679 0.1760871949 C3 0.4659746000 2 H0_0 H -0.1131269491 0.7059768180 -0.0225455973 H 0.3325750000 0 C0_0 C -0.2388252273 0.7921310182 -0.2110168643 C2 0.5043514000 1 H1_0 H 0.0827525040 1.0700399387 -0.0053411463 H 0.0677642000 0 H2_0 H -0.1313214399 1.0775264544 0.0843979221 H 0.0677642000 0 H3_0 H -0.1294513056 1.0873516534 -0.0941148416 H 0.0677642000 0 H8_0 H -0.2136461359 0.9580899691 -0.2300949507 H 0.1201610000 0 C3_0 C -0.0393100972 0.6335551464 0.1914634540 C3 -0.3694294000 2 C7_0 C -0.0455232104 0.7617232023 0.2949647888 C3 -0.1393062000 2 N2_0 N -0.2933221973 0.7433759129 -0.2842066357 N -0.4826460000 1 N1_0 N -0.0671101916 0.5802105995 0.0813656659 N 0.6580224000 2 C4_0 C 0.0058623607 0.6009540008 0.3183583457 C3 -0.0094750000 2 C6_0 C -0.0040450163 0.7286272570 0.4192047341 C3 -0.1201610000 2 H7_0 H -0.0733582848 0.8239881484 0.2901645429 H 0.1201610000 0 O0_0 O -0.1037388691 0.6062684580 -0.0356858951 O1 -0.3770620000 2 O1_0 O -0.0578816524 0.5085362534 0.1037702160 O1 -0.3770620000 2 C5_0 C 0.0252070971 0.6479334269 0.4312441528 C3 -0.1201610000 2 H4_0 H 0.0241497351 0.5380190944 0.3255182702 H 0.1201610000 0 H6_0 H 0.0063627828 0.7652398194 0.5091606770 H 0.1201610000 0 H5_0 H 0.0581741728 0.6220247230 0.5289075500 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1542 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9325953733 _cell_length_b 23.5386898070 _cell_length_c 12.8509361751 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.5807882156 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6493254408 0.5040698588 0.6984755931 S2 -0.0456008000 3 C8_0 C -0.5388039777 0.5657446618 0.7644854702 C3 0.4517458000 2 C11_0 C -0.4738517581 0.4602868561 0.7951757157 C3 0.0995224000 2 N0_0 N -0.6165246707 0.6203742457 0.7365333191 N -0.5066723000 2 C9_0 C -0.3639504380 0.5520711298 0.8579019791 C3 -0.4854364000 2 C1_0 C -0.4921988760 0.3973019465 0.7857534784 C4 -0.1639421000 3 C10_0 C -0.3322295644 0.4921774222 0.8738977810 C3 -0.1193350000 2 C2_0 C -0.7867265932 0.6426270722 0.6513322054 C3 0.4659746000 2 H0_0 H -0.5593015523 0.6518477374 0.7909726952 H 0.3325750000 0 C0_0 C -0.2311371472 0.5939765581 0.9260457675 C2 0.5043514000 1 H1_0 H -0.3845822262 0.3816086245 0.7131482053 H 0.0677642000 0 H2_0 H -0.7543676853 0.3814614576 0.7890226371 H 0.0677642000 0 H3_0 H -0.3483489255 0.3778619968 0.8508131965 H 0.0677642000 0 H8_0 H -0.2056015309 0.4732812231 0.9417054541 H 0.1201610000 0 C3_0 C -0.8828311777 0.7013440124 0.6499461106 C3 -0.3694294000 2 C7_0 C -0.8761648338 0.6104168380 0.5621129394 C3 -0.1393062000 2 N2_0 N -0.1158017975 0.6292683487 0.9808259303 N -0.4826460000 1 N1_0 N -0.8088492094 0.7388045674 0.7361964999 N 0.6580224000 2 C4_0 C -1.0560779146 0.7252798755 0.5635454904 C3 -0.0094750000 2 C6_0 C -1.0479706388 0.6348744290 0.4777731549 C3 -0.1201610000 2 H7_0 H -0.8012839566 0.5660334170 0.5577582145 H 0.1201610000 0 O0_0 O -0.9370630718 0.7869792802 0.7363322903 O1 -0.3770620000 2 O1_0 O -0.6142264972 0.7218345469 0.8100885494 O1 -0.3770620000 2 C5_0 C -1.1400847976 0.6924055357 0.4774706310 C3 -0.1201610000 2 H4_0 H -1.1165704003 0.7704134339 0.5652282998 H 0.1201610000 0 H6_0 H -1.1083152310 0.6086278851 0.4098785880 H 0.1201610000 0 H5_0 H -1.2740896422 0.7112592574 0.4108279230 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1543 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'R -3' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,-z 5 y,-x+y,-z 6 x-y,x,-z 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -x+2/3,-y+1/3,-z+1/3 11 y+2/3,-x+y+1/3,-z+1/3 12 x-y+2/3,x+1/3,-z+1/3 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -x+1/3,-y+2/3,-z+2/3 17 y+1/3,-x+y+2/3,-z+2/3 18 x-y+1/3,x+2/3,-z+2/3 _cell_length_a 27.3898617893 _cell_length_b 27.3898617893 _cell_length_c 8.4642667563 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1234291096 -0.3960763840 0.4055823886 S2 -0.0456008000 3 C8_0 C 0.0726405403 -0.4512326992 0.2944582720 C3 0.4517458000 2 C11_0 C 0.1771806769 -0.4076080057 0.3411890992 C3 0.0995224000 2 N0_0 N 0.0159899410 -0.4698351985 0.2907213171 N -0.5066723000 2 C9_0 C 0.0976736285 -0.4767110192 0.2078860347 C3 -0.4854364000 2 C1_0 C 0.2353902648 -0.3734125408 0.4063604749 C4 -0.1639421000 3 C10_0 C 0.1568339061 -0.4513572137 0.2361451427 C3 -0.1193350000 2 C2_0 C -0.0163804205 -0.4523148723 0.3694545966 C3 0.4659746000 2 H0_0 H -0.0087696886 -0.5048575749 0.2212741172 H 0.3325750000 0 C0_0 C 0.0667280297 -0.5235879537 0.1086097902 C2 0.5043514000 1 H1_0 H 0.2369620029 -0.3838300394 0.5312376629 H 0.0677642000 0 H2_0 H 0.2506673272 -0.3279373821 0.4005181598 H 0.0677642000 0 H3_0 H 0.2642020521 -0.3825902203 0.3394489428 H 0.0677642000 0 H8_0 H 0.1827287808 -0.4666814479 0.1823992010 H 0.1201610000 0 C3_0 C -0.0765742068 -0.4819138533 0.3503677526 C3 -0.3694294000 2 C7_0 C 0.0066508661 -0.4053595860 0.4718106998 C3 -0.1393062000 2 N2_0 N 0.0407889743 -0.5625040893 0.0259831792 N -0.4826460000 1 N1_0 N -0.1057169315 -0.5304592891 0.2508107486 N 0.6580224000 2 C4_0 C -0.1100571217 -0.4645941764 0.4320280493 C3 -0.0094750000 2 C6_0 C -0.0271703220 -0.3892651600 0.5514758599 C3 -0.1201610000 2 H7_0 H 0.0519771585 -0.3800288195 0.4875056668 H 0.1201610000 0 O0_0 O -0.0780212447 -0.5497697531 0.1812437363 O1 -0.3770620000 2 O1_0 O -0.1579601246 -0.5534765589 0.2356145383 O1 -0.3770620000 2 C5_0 C -0.0858533144 -0.4189176342 0.5329319854 C3 -0.1201610000 2 H4_0 H -0.1554287673 -0.4883961191 0.4145746014 H 0.1201610000 0 H6_0 H -0.0077479619 -0.3524702916 0.6281859231 H 0.1201610000 0 H5_0 H -0.1119704821 -0.4057915308 0.5955784434 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1544 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.3393647683 _cell_length_b 9.0694875666 _cell_length_c 16.5112351447 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.2421371593 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2450033015 0.5178076834 0.6681615210 S2 -0.0456008000 3 C8_0 C 0.1819482839 0.3876286218 0.5801801043 C3 0.4517458000 2 C11_0 C 0.4053177759 0.5811385583 0.6525893796 C3 0.0995224000 2 N0_0 N 0.0526962356 0.2909378540 0.5510428415 N -0.5066723000 2 C9_0 C 0.2819127159 0.3956636840 0.5391547448 C3 -0.4854364000 2 C1_0 C 0.5202743229 0.6989888217 0.7137894885 C4 -0.1639421000 3 C10_0 C 0.4081198398 0.5055307131 0.5818009216 C3 -0.1193350000 2 C2_0 C -0.0565031832 0.2659202160 0.5818690522 C3 0.4659746000 2 H0_0 H 0.0244356101 0.2267517422 0.4928694894 H 0.3325750000 0 C0_0 C 0.2570726409 0.3059561282 0.4633760185 C2 0.5043514000 1 H1_0 H 0.5955326983 0.7377354154 0.6841045298 H 0.0677642000 0 H2_0 H 0.6040629074 0.6568944128 0.7848496353 H 0.0677642000 0 H3_0 H 0.4536977625 0.7943959265 0.7198565549 H 0.0677642000 0 H8_0 H 0.4993008875 0.5277760588 0.5609841472 H 0.1201610000 0 C3_0 C -0.1915188631 0.1649734506 0.5322944579 C3 -0.3694294000 2 C7_0 C -0.0449015269 0.3356234881 0.6615204353 C3 -0.1393062000 2 N2_0 N 0.2359302219 0.2322172868 0.3999734217 N -0.4826460000 1 N1_0 N -0.2153444199 0.0820563572 0.4526212162 N 0.6580224000 2 C4_0 C -0.3105752613 0.1453752482 0.5594170776 C3 -0.0094750000 2 C6_0 C -0.1632762696 0.3140988953 0.6872994460 C3 -0.1201610000 2 H7_0 H 0.0603217045 0.4058316666 0.7055300550 H 0.1201610000 0 O0_0 O -0.1179805683 0.1015322001 0.4208109646 O1 -0.3770620000 2 O1_0 O -0.3320537941 -0.0076662386 0.4152225253 O1 -0.3770620000 2 C5_0 C -0.2994505586 0.2206064811 0.6349889680 C3 -0.1201610000 2 H4_0 H -0.4123246538 0.0706133079 0.5181865581 H 0.1201610000 0 H6_0 H -0.1486236813 0.3703610537 0.7494487750 H 0.1201610000 0 H5_0 H -0.3953391419 0.2059767249 0.6532798055 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1545 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9090772133 _cell_length_b 14.8614667384 _cell_length_c 11.2712937077 _cell_angle_alpha 90.0000000000 _cell_angle_beta 67.3498683823 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8888852877 0.9872760353 0.2273250748 S2 -0.0456008000 3 C8_0 C -0.6770183697 1.0266454740 0.2139624096 C3 0.4517458000 2 C11_0 C -0.9151953276 0.9216748653 0.3610328385 C3 0.0995224000 2 N0_0 N -0.5627862489 1.0836632479 0.1220882938 N -0.5066723000 2 C9_0 C -0.6323264674 0.9915028997 0.3138422103 C3 -0.4854364000 2 C1_0 C -1.0784913595 0.8624572835 0.4192671817 C4 -0.1639421000 3 C10_0 C -0.7688722343 0.9320331065 0.3961273412 C3 -0.1193350000 2 C2_0 C -0.5817478987 1.1276896050 0.0211545770 C3 0.4659746000 2 H0_0 H -0.4370088320 1.0977224443 0.1268989580 H 0.3325750000 0 C0_0 C -0.4684050856 1.0141322087 0.3282283802 C2 0.5043514000 1 H1_0 H -1.2061452106 0.8978454891 0.4318603706 H 0.0677642000 0 H2_0 H -1.0855582022 0.8387762757 0.5131725988 H 0.0677642000 0 H3_0 H -1.0680368068 0.8027773874 0.3589288537 H 0.0677642000 0 H8_0 H -0.7587886308 0.8997270669 0.4798021782 H 0.1201610000 0 C3_0 C -0.4374253006 1.1848623208 -0.0609755594 C3 -0.3694294000 2 C7_0 C -0.7395995750 1.1202576858 -0.0081951794 C3 -0.1393062000 2 N2_0 N -0.3309897770 1.0344653791 0.3376671233 N -0.4826460000 1 N1_0 N -0.2701979370 1.1992712597 -0.0419167779 N 0.6580224000 2 C4_0 C -0.4533821433 1.2291109557 -0.1664455545 C3 -0.0094750000 2 C6_0 C -0.7520982873 1.1642572135 -0.1126926109 C3 -0.1201610000 2 H7_0 H -0.8556374655 1.0801922021 0.0524448232 H 0.1201610000 0 O0_0 O -0.1498230240 1.2491538963 -0.1171682900 O1 -0.3770620000 2 O1_0 O -0.2469246905 1.1601459527 0.0509398353 O1 -0.3770620000 2 C5_0 C -0.6086755001 1.2185690051 -0.1930223409 C3 -0.1201610000 2 H4_0 H -0.3397520258 1.2711439157 -0.2258146249 H 0.1201610000 0 H6_0 H -0.8774853643 1.1576204266 -0.1304017106 H 0.1201610000 0 H5_0 H -0.6202550130 1.2523483407 -0.2751915248 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1546 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 13.3095515452 _cell_length_b 22.1896156255 _cell_length_c 8.3053799488 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1312663188 0.5861883542 0.5511205259 S2 -0.0456008000 3 C8_0 C 0.1238347065 0.5432478269 0.7242044374 C3 0.4517458000 2 C11_0 C 0.1225700181 0.6536652549 0.6563338143 C3 0.0995224000 2 N0_0 N 0.1271546784 0.4818666024 0.7361724813 N -0.5066723000 2 C9_0 C 0.1146912825 0.5809279333 0.8592720688 C3 -0.4854364000 2 C1_0 C 0.1220247290 0.7120014651 0.5670172274 C4 -0.1639421000 3 C10_0 C 0.1136731661 0.6433934833 0.8181049836 C3 -0.1193350000 2 C2_0 C 0.1305202412 0.4372761069 0.6225783505 C3 0.4659746000 2 H0_0 H 0.1213060654 0.4639850744 0.8510878649 H 0.3325750000 0 C0_0 C 0.1094846601 0.5582937853 1.0172932792 C2 0.5043514000 1 H1_0 H 0.1846157656 0.7147613976 0.4808759865 H 0.0677642000 0 H2_0 H 0.1286597488 0.7496747060 0.6520835744 H 0.0677642000 0 H3_0 H 0.0516384538 0.7182468330 0.4995262972 H 0.0677642000 0 H8_0 H 0.1043377928 0.6789535642 0.9069317897 H 0.1201610000 0 C3_0 C 0.1257156454 0.3750996377 0.6702156370 C3 -0.3694294000 2 C7_0 C 0.1370090377 0.4489878764 0.4558660733 C3 -0.1393062000 2 N2_0 N 0.1066194272 0.5384610852 1.1479333864 N -0.4826460000 1 N1_0 N 0.1113991935 0.3568714675 0.8341856133 N 0.6580224000 2 C4_0 C 0.1323394625 0.3288100969 0.5548543306 C3 -0.0094750000 2 C6_0 C 0.1407730518 0.4027928079 0.3442597209 C3 -0.1201610000 2 H7_0 H 0.1372486514 0.4948538963 0.4099138777 H 0.1201610000 0 O0_0 O 0.0956398375 0.3026806901 0.8654473881 O1 -0.3770620000 2 O1_0 O 0.1143222731 0.3962172069 0.9447258360 O1 -0.3770620000 2 C5_0 C 0.1402276128 0.3421901595 0.3929034253 C3 -0.1201610000 2 H4_0 H 0.1302317069 0.2823286010 0.5963237339 H 0.1201610000 0 H6_0 H 0.1434948572 0.4140267618 0.2167254498 H 0.1201610000 0 H5_0 H 0.1444034195 0.3059731700 0.3047919624 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1547 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.8930026306 _cell_length_b 8.3883145884 _cell_length_c 13.3534318516 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.8875512085 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5868841545 1.2139724081 -0.1295702755 S2 -0.0456008000 3 C8_0 C 0.5447416405 1.3840624033 -0.1312476224 C3 0.4517458000 2 C11_0 C 0.6548271313 1.3187028429 -0.1548121797 C3 0.0995224000 2 N0_0 N 0.4831300916 1.3942907928 -0.1165580650 N -0.5066723000 2 C9_0 C 0.5829056861 1.5184588198 -0.1493633538 C3 -0.4854364000 2 C1_0 C 0.7128060163 1.2325749285 -0.1618015487 C4 -0.1639421000 3 C10_0 C 0.6452918008 1.4784875385 -0.1633762014 C3 -0.1193350000 2 C2_0 C 0.4392738923 1.2794064058 -0.1079762331 C3 0.4659746000 2 H0_0 H 0.4647459255 1.5078159665 -0.1136756409 H 0.3325750000 0 C0_0 C 0.5608495482 1.6748980650 -0.1510155148 C2 0.5043514000 1 H1_0 H 0.7182279863 1.2056948423 -0.0843697369 H 0.0677642000 0 H2_0 H 0.7516902526 1.3062718054 -0.2031705824 H 0.0677642000 0 H3_0 H 0.7152670354 1.1189017007 -0.2036967238 H 0.0677642000 0 H8_0 H 0.6814421638 1.5669525212 -0.1793118087 H 0.1201610000 0 C3_0 C 0.3767455023 1.3244446255 -0.0904115282 C3 -0.3694294000 2 C7_0 C 0.4522894270 1.1147314580 -0.1160474419 C3 -0.1393062000 2 N2_0 N 0.5416525993 1.8045261423 -0.1495635727 N -0.4826460000 1 N1_0 N 0.3569626780 1.4871573681 -0.0810157219 N 0.6580224000 2 C4_0 C 0.3314624534 1.2079239282 -0.0825119208 C3 -0.0094750000 2 C6_0 C 0.4070587097 1.0022944740 -0.1082460193 C3 -0.1201610000 2 H7_0 H 0.4985837511 1.0710077519 -0.1305085619 H 0.1201610000 0 O0_0 O 0.3962693676 1.5976287500 -0.0960465309 O1 -0.3770620000 2 O1_0 O 0.3015386226 1.5176595801 -0.0580986424 O1 -0.3770620000 2 C5_0 C 0.3460066055 1.0478893286 -0.0910202442 C3 -0.1201610000 2 H4_0 H 0.2850682057 1.2489888126 -0.0712201038 H 0.1201610000 0 H6_0 H 0.4196603384 0.8769420620 -0.1167863798 H 0.1201610000 0 H5_0 H 0.3105679279 0.9587872636 -0.0846718572 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1548 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 18.5759462693 _cell_length_b 8.4311526165 _cell_length_c 16.7064262415 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.4016548478 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5986057084 0.1097875356 0.3399416831 S2 -0.0456008000 3 C8_0 C -0.5532685711 0.2774027380 0.3599759029 C3 0.4517458000 2 C11_0 C -0.6644731608 0.2196975774 0.3083658426 C3 0.0995224000 2 N0_0 N -0.4922108707 0.2846035584 0.3896389296 N -0.5066723000 2 C9_0 C -0.5888887134 0.4140770463 0.3421482885 C3 -0.4854364000 2 C1_0 C -0.7256591105 0.1380525058 0.2834803825 C4 -0.1639421000 3 C10_0 C -0.6516128294 0.3787149168 0.3127288146 C3 -0.1193350000 2 C2_0 C -0.4449058516 0.1709441749 0.4038541855 C3 0.4659746000 2 H0_0 H -0.4758989304 0.3969135114 0.4027621799 H 0.3325750000 0 C0_0 C -0.5644261161 0.5683606269 0.3529986233 C2 0.5043514000 1 H1_0 H -0.7548400928 0.2239994201 0.2548127282 H 0.0677642000 0 H2_0 H -0.7675293393 0.0854225036 0.3383204538 H 0.0677642000 0 H3_0 H -0.7031090902 0.0431729297 0.2376042675 H 0.0677642000 0 H8_0 H -0.6859324506 0.4698163842 0.2960827950 H 0.1201610000 0 C3_0 C -0.3816015232 0.2158121820 0.4314067463 C3 -0.3694294000 2 C7_0 C -0.4543762699 0.0073026415 0.3922155606 C3 -0.1393062000 2 N2_0 N -0.5434924474 0.6956650347 0.3630519631 N -0.4826460000 1 N1_0 N -0.3634292884 0.3778105770 0.4422544870 N 0.6580224000 2 C4_0 C -0.3333675367 0.1004574079 0.4481212131 C3 -0.0094750000 2 C6_0 C -0.4060339484 -0.1043420733 0.4085469097 C3 -0.1201610000 2 H7_0 H -0.5007166149 -0.0362380875 0.3712024598 H 0.1201610000 0 O0_0 O -0.4072599814 0.4871328961 0.4327452992 O1 -0.3770620000 2 O1_0 O -0.3045327187 0.4104230575 0.4600187670 O1 -0.3770620000 2 C5_0 C -0.3453578635 -0.0587368910 0.4373129066 C3 -0.1201610000 2 H4_0 H -0.2869717146 0.1399927968 0.4702121428 H 0.1201610000 0 H6_0 H -0.4165447961 -0.2293359489 0.3997995480 H 0.1201610000 0 H5_0 H -0.3082370693 -0.1474330361 0.4512348823 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1549 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.7729904354 _cell_length_b 7.0446591654 _cell_length_c 22.9596203272 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8911700544 0.7923804593 0.4990361445 S2 -0.0456008000 3 C8_0 C -0.8076241969 0.8226723689 0.5508454691 C3 0.4517458000 2 C11_0 C -0.8137244688 0.7450423229 0.4437738712 C3 0.0995224000 2 N0_0 N -0.8174569860 0.8719663860 0.6081553036 N -0.5066723000 2 C9_0 C -0.7220495220 0.7984667066 0.5252473531 C3 -0.4854364000 2 C1_0 C -0.8458330625 0.6950942855 0.3839846718 C4 -0.1639421000 3 C10_0 C -0.7271046593 0.7546763065 0.4647403684 C3 -0.1193350000 2 C2_0 C -0.8915662686 0.8921270663 0.6433113060 C3 0.4659746000 2 H0_0 H -0.7586079335 0.9072319167 0.6304851606 H 0.3325750000 0 C0_0 C -0.6415108832 0.8178092645 0.5575747026 C2 0.5043514000 1 H1_0 H -0.9195401965 0.7077930916 0.3800831774 H 0.0677642000 0 H2_0 H -0.8274091141 0.5480287433 0.3731269445 H 0.0677642000 0 H3_0 H -0.8142768184 0.7864907405 0.3509333815 H 0.0677642000 0 H8_0 H -0.6673764219 0.7282280702 0.4383431049 H 0.1201610000 0 C3_0 C -0.8809493883 0.9651097985 0.7012831083 C3 -0.3694294000 2 C7_0 C -0.9803266526 0.8447234562 0.6256099457 C3 -0.1393062000 2 N2_0 N -0.5761212712 0.8350601379 0.5859969473 N -0.4826460000 1 N1_0 N -0.7951333347 1.0230103853 0.7240828418 N 0.6580224000 2 C4_0 C -0.9562105688 0.9873810227 0.7380672606 C3 -0.0094750000 2 C6_0 C -1.0533824080 0.8718742905 0.6623791991 C3 -0.1201610000 2 H7_0 H -0.9910807598 0.7823282114 0.5828254988 H 0.1201610000 0 O0_0 O -0.7907882498 1.0979019204 0.7732197452 O1 -0.3770620000 2 O1_0 O -0.7242102250 0.9994838144 0.6934071426 O1 -0.3770620000 2 C5_0 C -1.0422518985 0.9438268752 0.7189732950 C3 -0.1201610000 2 H4_0 H -0.9446178512 1.0401480631 0.7818599967 H 0.1201610000 0 H6_0 H -1.1211243491 0.8333134039 0.6478110264 H 0.1201610000 0 H5_0 H -1.1003207346 0.9628912369 0.7475784589 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1550 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.8569380885 _cell_length_b 17.6814560842 _cell_length_c 10.8008217840 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.3099104910 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2244077739 0.7649963313 1.0008648866 S2 -0.0456008000 3 C8_0 C -0.3084101741 0.6812691525 1.0823417714 C3 0.4517458000 2 C11_0 C -0.3616787759 0.8206399951 1.1308477491 C3 0.0995224000 2 N0_0 N -0.2654573665 0.6092807016 1.0347443711 N -0.5066723000 2 C9_0 C -0.4386365166 0.6971626015 1.2076793044 C3 -0.4854364000 2 C1_0 C -0.3550680744 0.9044444480 1.1184776843 C4 -0.1639421000 3 C10_0 C -0.4666590860 0.7764446113 1.2334297038 C3 -0.1193350000 2 C2_0 C -0.1426217397 0.5824500107 0.9180804794 C3 0.4659746000 2 H0_0 H -0.3426807437 0.5655189758 1.0932311256 H 0.3325750000 0 C0_0 C -0.5332434753 0.6404420377 1.2975217042 C2 0.5043514000 1 H1_0 H -0.4318142036 0.9236238706 1.0482268698 H 0.0677642000 0 H2_0 H -0.1974188896 0.9259440724 1.0864743334 H 0.0677642000 0 H3_0 H -0.4337493455 0.9300316270 1.2126914514 H 0.0677642000 0 H8_0 H -0.5610571454 0.7995977625 1.3256660528 H 0.1201610000 0 C3_0 C -0.1362280975 0.5029588682 0.8892717632 C3 -0.3694294000 2 C7_0 C -0.0151064892 0.6296861930 0.8214028806 C3 -0.1393062000 2 N2_0 N -0.6116987954 0.5934264167 1.3726768483 N -0.4826460000 1 N1_0 N -0.2566184852 0.4484067982 0.9783708802 N 0.6580224000 2 C4_0 C -0.0094779765 0.4748847084 0.7700608795 C3 -0.0094750000 2 C6_0 C 0.1074989659 0.6008432314 0.7047359121 C3 -0.1201610000 2 H7_0 H -0.0101147498 0.6900483882 0.8387513362 H 0.1201610000 0 O0_0 O -0.3738409847 0.4708130213 1.0874297968 O1 -0.3770620000 2 O1_0 O -0.2445527365 0.3800703581 0.9482464345 O1 -0.3770620000 2 C5_0 C 0.1114373125 0.5231005930 0.6779583182 C3 -0.1201610000 2 H4_0 H -0.0122431439 0.4143026635 0.7533829616 H 0.1201610000 0 H6_0 H 0.2027375386 0.6392952917 0.6325136548 H 0.1201610000 0 H5_0 H 0.2088700082 0.5019032150 0.5854501720 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1551 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.0433253106 _cell_length_b 7.0736240463 _cell_length_c 19.6176415927 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.3553422211 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8185741798 0.4826856096 0.2401708516 S2 -0.0456008000 3 C8_0 C -0.9123594081 0.4573513866 0.2941761104 C3 0.4517458000 2 C11_0 C -0.8481020276 0.5285495743 0.1649746112 C3 0.0995224000 2 N0_0 N -0.9351894268 0.4026935033 0.3641703960 N -0.5066723000 2 C9_0 C -0.9644666956 0.4844924932 0.2538979722 C3 -0.4854364000 2 C1_0 C -0.7909282100 0.5820041333 0.0963635810 C4 -0.1639421000 3 C10_0 C -0.9269225917 0.5220872156 0.1807117750 C3 -0.1193350000 2 C2_0 C -0.8960077796 0.3970676340 0.4145091830 C3 0.4659746000 2 H0_0 H -0.9913135593 0.3539762820 0.3843436928 H 0.3325750000 0 C0_0 C -1.0452180196 0.4839495397 0.2842606283 C2 0.5043514000 1 H1_0 H -0.8204214704 0.5847028613 0.0546693906 H 0.0677642000 0 H2_0 H -0.7420432362 0.4827936477 0.0808382664 H 0.0677642000 0 H3_0 H -0.7683305959 0.7253395094 0.0995593520 H 0.0677642000 0 H8_0 H -0.9578727341 0.5477190987 0.1414966200 H 0.1201610000 0 C3_0 C -0.9310283797 0.3136999398 0.4829149732 C3 -0.3694294000 2 C7_0 C -0.8211246838 0.4727196848 0.4029735655 C3 -0.1393062000 2 N2_0 N -1.1121283446 0.4872625568 0.3109956235 N -0.4826460000 1 N1_0 N -1.0070064969 0.2323939294 0.5021837011 N 0.6580224000 2 C4_0 C -0.8915001919 0.3101945905 0.5350889551 C3 -0.0094750000 2 C6_0 C -0.7830953146 0.4663912227 0.4550013363 C3 -0.1201610000 2 H7_0 H -0.7923723421 0.5410452787 0.3527009047 H 0.1201610000 0 O0_0 O -1.0473903999 0.2419510841 0.4589324803 O1 -0.3770620000 2 O1_0 O -1.0325470238 0.1540172199 0.5613695914 O1 -0.3770620000 2 C5_0 C -0.8181464309 0.3851206982 0.5217962026 C3 -0.1201610000 2 H4_0 H -0.9206906638 0.2485367826 0.5864549688 H 0.1201610000 0 H6_0 H -0.7250764640 0.5261209385 0.4423591771 H 0.1201610000 0 H5_0 H -0.7890342122 0.3834661100 0.5633483918 H 0.1201610000 0 H8_1 H -0.6651144852 0.6975717038 0.1495946742 H 0.1201610000 0 C10_1 C -0.6026469869 0.6921854743 0.1390607081 C3 -0.1193350000 2 C9_1 C -0.5657183736 0.6495662587 0.1924731029 C3 -0.4854364000 2 C11_1 C -0.5518475554 0.7280805627 0.0737624134 C3 0.0995224000 2 C0_1 C -0.6035928108 0.6072424141 0.2641475400 C2 0.5043514000 1 C8_1 C -0.4847390495 0.6525477900 0.1666814933 C3 0.4517458000 2 S0_1 S -0.4568338256 0.7091610964 0.0772883677 S2 -0.0456008000 3 C1_1 C -0.5687250731 0.7862930736 0.0065482736 C4 -0.1639421000 3 N2_1 N -0.6320435981 0.5719323650 0.3243160296 N -0.4826460000 1 N0_1 N -0.4382735458 0.6261036265 0.2101978378 N -0.5066723000 2 H1_1 H -0.5824582742 0.9381085944 0.0078010752 H 0.0677642000 0 H2_1 H -0.5201140545 0.7603475436 -0.0409575804 H 0.0677642000 0 H3_1 H -0.6193044811 0.7094178131 0.0004156635 H 0.0677642000 0 C2_1 C -0.3613007894 0.5843198628 0.1958374314 C3 0.4659746000 2 H0_1 H -0.4634682396 0.6451526068 0.2643644043 H 0.3325750000 0 C3_1 C -0.3250994055 0.5858877946 0.2521053100 C3 -0.3694294000 2 C7_1 C -0.3145638969 0.5335578830 0.1274097280 C3 -0.1393062000 2 N1_1 N -0.3652232985 0.6414347339 0.3235314640 N 0.6580224000 2 C4_1 C -0.2472965935 0.5329282432 0.2392097066 C3 -0.0094750000 2 C6_1 C -0.2379390722 0.4823832783 0.1158646335 C3 -0.1201610000 2 H7_1 H -0.3401836934 0.5284658585 0.0835424697 H 0.1201610000 0 O0_1 O -0.3286616653 0.6599324053 0.3682573813 O1 -0.3770620000 2 O1_1 O -0.4375304678 0.6710292109 0.3399754602 O1 -0.3770620000 2 C5_1 C -0.2038050992 0.4804665960 0.1718380191 C3 -0.1201610000 2 H4_1 H -0.2219292790 0.5334423914 0.2832655812 H 0.1201610000 0 H6_1 H -0.2036079869 0.4406388784 0.0627174878 H 0.1201610000 0 H5_1 H -0.1437318933 0.4377809334 0.1621481637 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1552 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.1946762545 _cell_length_b 8.5220054835 _cell_length_c 13.9910960384 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.3218969482 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2974195371 0.9332074064 -0.5865502735 S2 -0.0456008000 3 C8_0 C 0.3166163085 1.1245337560 -0.6148216754 C3 0.4517458000 2 C11_0 C 0.3805133757 0.8772437443 -0.5672852026 C3 0.0995224000 2 N0_0 N 0.2724984346 1.2455236939 -0.6349359100 N -0.5066723000 2 C9_0 C 0.3859133017 1.1417022991 -0.6115710141 C3 -0.4854364000 2 C1_0 C 0.3987515711 0.7130576569 -0.5388438475 C4 -0.1639421000 3 C10_0 C 0.4210461739 1.0005790745 -0.5839146239 C3 -0.1193350000 2 C2_0 C 0.2042284820 1.2493557383 -0.6439033749 C3 0.4659746000 2 H0_0 H 0.2923413552 1.3563767841 -0.6423248535 H 0.3325750000 0 C0_0 C 0.4181617540 1.2816966572 -0.6333780279 C2 0.5043514000 1 H1_0 H 0.3962308939 0.6345384413 -0.6013869293 H 0.0677642000 0 H2_0 H 0.3655668262 0.6654992444 -0.4890006951 H 0.0677642000 0 H3_0 H 0.4498943610 0.7088350711 -0.5030471657 H 0.0677642000 0 H8_0 H 0.4751025258 0.9928529986 -0.5766895472 H 0.1201610000 0 C3_0 C 0.1694747888 1.3966166693 -0.6523833163 C3 -0.3694294000 2 C7_0 C 0.1646240824 1.1123903779 -0.6454219036 C3 -0.1393062000 2 N2_0 N 0.4466265597 1.3958952037 -0.6513598719 N -0.4826460000 1 N1_0 N 0.2030400886 1.5445616024 -0.6544317759 N 0.6580224000 2 C4_0 C 0.0995243202 1.4017471199 -0.6584261375 C3 -0.0094750000 2 C6_0 C 0.0958592005 1.1200551462 -0.6514313256 C3 -0.1201610000 2 H7_0 H 0.1879364142 0.9973689379 -0.6455357055 H 0.1201610000 0 O0_0 O 0.2659597469 1.5467729578 -0.6537521000 O1 -0.3770620000 2 O1_0 O 0.1700809756 1.6684511195 -0.6566374304 O1 -0.3770620000 2 C5_0 C 0.0628506793 1.2653398568 -0.6566727122 C3 -0.1201610000 2 H4_0 H 0.0761029835 1.5168035877 -0.6647963694 H 0.1201610000 0 H6_0 H 0.0666582322 1.0123145306 -0.6542611988 H 0.1201610000 0 H5_0 H 0.0087680649 1.2691814028 -0.6614974922 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1553 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.2449497691 _cell_length_b 7.5308314047 _cell_length_c 38.8155697369 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2763760549 0.9518030262 0.5865201619 S2 -0.0456008000 3 C8_0 C -0.4781885524 0.9470510403 0.5984942710 C3 0.4517458000 2 C11_0 C -0.3196362251 1.0494687694 0.5469462378 C3 0.0995224000 2 N0_0 N -0.5426618977 0.8758355052 0.6278525120 N -0.5066723000 2 C9_0 C -0.5750023289 1.0231036752 0.5726357461 C3 -0.4854364000 2 C1_0 C -0.1888057084 1.0859164240 0.5214280614 C4 -0.1639421000 3 C10_0 C -0.4823879923 1.0801383315 0.5436216328 C3 -0.1193350000 2 C2_0 C -0.4741251237 0.7888549898 0.6551601031 C3 0.4659746000 2 H0_0 H -0.6682685437 0.8728947004 0.6293721743 H 0.3325750000 0 C0_0 C -0.7450864289 1.0326442822 0.5749687418 C2 0.5043514000 1 H1_0 H -0.0943898872 1.1728790870 0.5321118512 H 0.0677642000 0 H2_0 H -0.2416108174 1.1487054740 0.4984973593 H 0.0677642000 0 H3_0 H -0.1281930019 0.9630499683 0.5131969988 H 0.0677642000 0 H8_0 H -0.5361914757 1.1404684258 0.5208862434 H 0.1201610000 0 C3_0 C -0.5757664963 0.7063677556 0.6805662345 C3 -0.3694294000 2 C7_0 C -0.3047904311 0.7757965447 0.6602386831 C3 -0.1393062000 2 N2_0 N -0.8868441457 1.0377255979 0.5770761509 N -0.4826460000 1 N1_0 N -0.7489439021 0.7039875884 0.6780828721 N 0.6580224000 2 C4_0 C -0.5073287191 0.6211563492 0.7093242161 C3 -0.0094750000 2 C6_0 C -0.2400898262 0.6914952593 0.6887665803 C3 -0.1201610000 2 H7_0 H -0.2217711775 0.8368289592 0.6419868824 H 0.1201610000 0 O0_0 O -0.8188338891 0.7879885103 0.6538981315 O1 -0.3770620000 2 O1_0 O -0.8293089748 0.6183279470 0.6997332687 O1 -0.3770620000 2 C5_0 C -0.3414704937 0.6144995281 0.7137256703 C3 -0.1201610000 2 H4_0 H -0.5889388864 0.5599994234 0.7278083968 H 0.1201610000 0 H6_0 H -0.1085531819 0.6858120473 0.6916074950 H 0.1201610000 0 H5_0 H -0.2913793219 0.5489901911 0.7363127677 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1554 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 18.0887235361 _cell_length_b 8.9945526809 _cell_length_c 7.6005779113 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.7877129984 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0225471791 0.6367427779 -0.2613155180 S2 -0.0456008000 3 C8_0 C 0.0379476075 0.8231309723 -0.3130093716 C3 0.4517458000 2 C11_0 C 0.1114486137 0.5849259939 -0.3932048837 C3 0.0995224000 2 N0_0 N -0.0091885416 0.9395708779 -0.2428821508 N -0.5066723000 2 C9_0 C 0.1097586652 0.8426784340 -0.4333634125 C3 -0.4854364000 2 C1_0 C 0.1351957486 0.4260710805 -0.4050787690 C4 -0.1639421000 3 C10_0 C 0.1507756263 0.7062717578 -0.4755242642 C3 -0.1193350000 2 C2_0 C -0.0789259139 0.9442027576 -0.1204574434 C3 0.4659746000 2 H0_0 H 0.0114492054 1.0461054065 -0.2774617715 H 0.3325750000 0 C0_0 C 0.1393581981 0.9814304749 -0.5024976165 C2 0.5043514000 1 H1_0 H 0.1044568416 0.3599458200 -0.4857333036 H 0.0677642000 0 H2_0 H 0.1244920031 0.3744491809 -0.2703338526 H 0.0677642000 0 H3_0 H 0.1963236385 0.4183863498 -0.4692961669 H 0.0677642000 0 H8_0 H 0.2086794516 0.7002183067 -0.5600422124 H 0.1201610000 0 C3_0 C -0.1123101528 1.0844055590 -0.0543395198 C3 -0.3694294000 2 C7_0 C -0.1215316161 0.8154304915 -0.0535823912 C3 -0.1393062000 2 N2_0 N 0.1652641600 1.0948779445 -0.5645069038 N -0.4826460000 1 N1_0 N -0.0767526294 1.2243447263 -0.1141059972 N 0.6580224000 2 C4_0 C -0.1836786631 1.0907323510 0.0709998368 C3 -0.0094750000 2 C6_0 C -0.1917430646 0.8245354801 0.0702652887 C3 -0.1201610000 2 H7_0 H -0.0996727473 0.7060654648 -0.1004698768 H 0.1201610000 0 O0_0 O -0.0120322408 1.2254806432 -0.2269873607 O1 -0.3770620000 2 O1_0 O -0.1098540189 1.3420550051 -0.0549502015 O1 -0.3770620000 2 C5_0 C -0.2237717189 0.9626733364 0.1324791256 C3 -0.1201610000 2 H4_0 H -0.2059993249 1.2001663603 0.1160497841 H 0.1201610000 0 H6_0 H -0.2221991556 0.7226487218 0.1208276381 H 0.1201610000 0 H5_0 H -0.2796168176 0.9682976272 0.2269050471 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1555 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 11.6069580498 _cell_length_b 12.1953920012 _cell_length_c 8.5216077045 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.7333317785 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5872757207 0.7389706482 -0.2969073808 S2 -0.0456008000 3 C8_0 C 0.4933644144 0.6517892137 -0.2110268353 C3 0.4517458000 2 C11_0 C 0.5241256477 0.8557455169 -0.2233442140 C3 0.0995224000 2 N0_0 N 0.4913502847 0.5394864814 -0.2142702570 N -0.5066723000 2 C9_0 C 0.4149070462 0.7125469458 -0.1294409478 C3 -0.4854364000 2 C1_0 C 0.5688590564 0.9674444385 -0.2542707296 C4 -0.1639421000 3 C10_0 C 0.4342611663 0.8278185612 -0.1371144394 C3 -0.1193350000 2 C2_0 C 0.5618385046 0.4631571444 -0.2746483131 C3 0.4659746000 2 H0_0 H 0.4278110675 0.5018611584 -0.1542629794 H 0.3325750000 0 C0_0 C 0.3290828564 0.6618578573 -0.0477543525 C2 0.5043514000 1 H1_0 H 0.5753678890 0.9816361401 -0.3804121993 H 0.0677642000 0 H2_0 H 0.6557512323 0.9799526990 -0.1955193140 H 0.0677642000 0 H3_0 H 0.5106742492 1.0286118404 -0.2090006038 H 0.0677642000 0 H8_0 H 0.3821393658 0.8877478211 -0.0803122572 H 0.1201610000 0 C3_0 C 0.5383096594 0.3483881588 -0.2565599729 C3 -0.3694294000 2 C7_0 C 0.6587601349 0.4906542509 -0.3572304861 C3 -0.1393062000 2 N2_0 N 0.2591480290 0.6165716091 0.0198901366 N -0.4826460000 1 N1_0 N 0.4423277825 0.3088495073 -0.1765453543 N 0.6580224000 2 C4_0 C 0.6086466252 0.2687295365 -0.3200484602 C3 -0.0094750000 2 C6_0 C 0.7262982136 0.4103828887 -0.4190554685 C3 -0.1201610000 2 H7_0 H 0.6810991049 0.5764064464 -0.3724041365 H 0.1201610000 0 O0_0 O 0.4187254639 0.2091150251 -0.1802605544 O1 -0.3770620000 2 O1_0 O 0.3835016848 0.3761459087 -0.1025227235 O1 -0.3770620000 2 C5_0 C 0.7017982275 0.2984845909 -0.4013344730 C3 -0.1201610000 2 H4_0 H 0.5870495810 0.1831869086 -0.3029275492 H 0.1201610000 0 H6_0 H 0.8000301066 0.4340091252 -0.4829815518 H 0.1201610000 0 H5_0 H 0.7556041582 0.2366004153 -0.4513876789 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1556 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.7759366652 _cell_length_b 29.5463847495 _cell_length_c 13.5797047792 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.3356545725 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4863039291 0.2093566207 0.6491992480 S2 -0.0456008000 3 C8_0 C -1.6622618727 0.1638169456 0.7035099187 C3 0.4517458000 2 C11_0 C -1.3992961556 0.1913691346 0.5142040907 C3 0.0995224000 2 N0_0 N -1.7943203655 0.1544264883 0.8123005393 N -0.5066723000 2 C9_0 C -1.6498948842 0.1353181779 0.6179800789 C3 -0.4854364000 2 C1_0 C -1.2441275408 0.2195719580 0.4200545707 C4 -0.1639421000 3 C10_0 C -1.4991800546 0.1514452814 0.5113147143 C3 -0.1193350000 2 C2_0 C -1.8437454735 0.1787326001 0.9064823762 C3 0.4659746000 2 H0_0 H -1.8775617615 0.1237801791 0.8300366596 H 0.3325750000 0 C0_0 C -1.7789799929 0.0959895873 0.6368923177 C2 0.5043514000 1 H1_0 H -1.0704320600 0.2121597835 0.3984150805 H 0.0677642000 0 H2_0 H -1.2710576091 0.2559446960 0.4379917699 H 0.0677642000 0 H3_0 H -1.2722831020 0.2125525980 0.3479995608 H 0.0677642000 0 H8_0 H -1.4705421315 0.1342994779 0.4351703064 H 0.1201610000 0 C3_0 C -1.9823980285 0.1596444331 1.0125125227 C3 -0.3694294000 2 C7_0 C -1.7635507963 0.2228445071 0.9056320897 C3 -0.1393062000 2 N2_0 N -1.8871916204 0.0633681329 0.6519878733 N -0.4826460000 1 N1_0 N -2.0782311555 0.1154647080 1.0259294607 N 0.6580224000 2 C4_0 C -2.0332519937 0.1840833010 1.1096919463 C3 -0.0094750000 2 C6_0 C -1.8186496245 0.2465418731 1.0023090853 C3 -0.1201610000 2 H7_0 H -1.6607700707 0.2398645201 0.8283968699 H 0.1201610000 0 O0_0 O -2.0486547729 0.0925812547 0.9413638064 O1 -0.3770620000 2 O1_0 O -2.1896589613 0.1001430036 1.1206154893 O1 -0.3770620000 2 C5_0 C -1.9531580788 0.2273428485 1.1054979534 C3 -0.1201610000 2 H4_0 H -2.1412590875 0.1679711140 1.1872357793 H 0.1201610000 0 H6_0 H -1.7556401893 0.2808480240 0.9967757954 H 0.1201610000 0 H5_0 H -1.9955423251 0.2464410864 1.1808913991 H 0.1201610000 0 N2_1 N -1.5661967537 0.3159238080 0.7715704646 N -0.4826460000 1 C0_1 C -1.6764060574 0.3481642158 0.7855986749 C2 0.5043514000 1 C9_1 C -1.8087754860 0.3869212572 0.8037956833 C3 -0.4854364000 2 C8_1 C -1.8045710739 0.4142467790 0.7181130383 C3 0.4517458000 2 C10_1 C -1.9579612607 0.4032923949 0.9104530439 C3 -0.1193350000 2 S0_1 S -1.9831986960 0.4593628674 0.7721092582 S2 -0.0456008000 3 N0_1 N -1.6747555014 0.4045315966 0.6092418326 N -0.5066723000 2 C11_1 C -2.0651461573 0.4421293273 0.9074029233 C3 0.0995224000 2 H8_1 H -1.9838634550 0.3866110818 0.9867244194 H 0.1201610000 0 C2_1 C -1.6352118130 0.4273323304 0.5142302302 C3 0.4659746000 2 H0_1 H -1.5888085079 0.3741743735 0.5918136580 H 0.3325750000 0 C1_1 C -2.2334621901 0.4681591149 1.0018744669 C4 -0.1639421000 3 C3_1 C -1.4954549418 0.4076389591 0.4089846057 C3 -0.3694294000 2 C7_1 C -1.7265103211 0.4701902801 0.5131973184 C3 -0.1393062000 2 H1_1 H -2.4025574051 0.4609809181 1.0144082666 H 0.0677642000 0 H2_1 H -2.2213669710 0.4586604925 1.0770483071 H 0.0677642000 0 H3_1 H -2.2069960141 0.5047920567 0.9896520398 H 0.0677642000 0 N1_1 N -1.3940077355 0.3639748253 0.3972471986 N 0.6580224000 2 C4_1 C -1.4529617561 0.4305907067 0.3108623899 C3 -0.0094750000 2 C6_1 C -1.6844767393 0.4919806063 0.4155951900 C3 -0.1201610000 2 H7_1 H -1.8298641114 0.4872662447 0.5902260966 H 0.1201610000 0 O0_1 O -1.4255065065 0.3416878651 0.4830350448 O1 -0.3770620000 2 O1_1 O -1.2779056846 0.3484692219 0.3034412325 O1 -0.3770620000 2 C5_1 C -1.5471935452 0.4722539579 0.3134336546 C3 -0.1201610000 2 H4_1 H -1.3429891466 0.4142674174 0.2339065451 H 0.1201610000 0 H6_1 H -1.7567806576 0.5252422061 0.4189818342 H 0.1201610000 0 H5_1 H -1.5147170854 0.4897956909 0.2371771691 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1557 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6007695795 _cell_length_b 8.5503398570 _cell_length_c 9.8239175617 _cell_angle_alpha 84.5265764801 _cell_angle_beta 78.4875565189 _cell_angle_gamma 107.2025454790 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1058646321 0.1200504435 0.6502282063 S2 -0.0456008000 3 C8_0 C 0.2710511602 0.2522641347 0.5077629364 C3 0.4517458000 2 C11_0 C 0.2733193581 0.0484563987 0.7079185674 C3 0.0995224000 2 N0_0 N 0.2200658027 0.3557873848 0.4166187595 N -0.5066723000 2 C9_0 C 0.4508434376 0.2402132781 0.5051145281 C3 -0.4854364000 2 C1_0 C 0.2171918590 -0.0801249369 0.8363696264 C4 -0.1639421000 3 C10_0 C 0.4499314023 0.1235411854 0.6199552655 C3 -0.1193350000 2 C2_0 C 0.2460164606 0.3588989539 0.2740540772 C3 0.4659746000 2 H0_0 H 0.1553866938 0.4368420564 0.4563066411 H 0.3325750000 0 C0_0 C 0.6143243735 0.3372524181 0.4014552867 C2 0.5043514000 1 H1_0 H 0.1394953515 -0.2029645369 0.8165063160 H 0.0677642000 0 H2_0 H 0.1258295390 -0.0514787706 0.9253147692 H 0.0677642000 0 H3_0 H 0.3436978709 -0.0904063082 0.8690267480 H 0.0677642000 0 H8_0 H 0.5779118708 0.1004636268 0.6366229241 H 0.1201610000 0 C3_0 C 0.2235255752 0.4884227900 0.1830225934 C3 -0.3694294000 2 C7_0 C 0.2965299013 0.2321354286 0.2099878847 C3 -0.1393062000 2 N2_0 N 0.7486730173 0.4185227901 0.3148730991 N -0.4826460000 1 N1_0 N 0.1956052272 0.6335120518 0.2329978084 N 0.6580224000 2 C4_0 C 0.2384378845 0.4825492225 0.0387135284 C3 -0.0094750000 2 C6_0 C 0.3136880000 0.2296378924 0.0674992680 C3 -0.1201610000 2 H7_0 H 0.3177517320 0.1330635794 0.2761706568 H 0.1201610000 0 O0_0 O 0.1436877701 0.6300764723 0.3639415884 O1 -0.3770620000 2 O1_0 O 0.2289150506 0.7611062485 0.1462418795 O1 -0.3770620000 2 C5_0 C 0.2805211651 0.3531787942 -0.0192671333 C3 -0.1201610000 2 H4_0 H 0.2164512025 0.5822131198 -0.0260133768 H 0.1201610000 0 H6_0 H 0.3514987989 0.1285084438 0.0233986319 H 0.1201610000 0 H5_0 H 0.2888958994 0.3493595726 -0.1307581460 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1558 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9214326704 _cell_length_b 14.6757234353 _cell_length_c 21.3360039718 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0344143419 0.3061425280 0.2931594529 S2 -0.0456008000 3 C8_0 C 0.1630965469 0.4124607076 0.2678047697 C3 0.4517458000 2 C11_0 C 0.1330769813 0.3299257028 0.3707666345 C3 0.0995224000 2 N0_0 N 0.1594484784 0.4450912128 0.2074548161 N -0.5066723000 2 C9_0 C 0.2854634161 0.4639654403 0.3185426568 C3 -0.4854364000 2 C1_0 C 0.0693493807 0.2609059709 0.4205684631 C4 -0.1639421000 3 C10_0 C 0.2652432968 0.4158104393 0.3765507404 C3 -0.1193350000 2 C2_0 C 0.0401453792 0.4086602824 0.1526876939 C3 0.4659746000 2 H0_0 H 0.2673413802 0.5087723566 0.2001908550 H 0.3325750000 0 C0_0 C 0.4160524860 0.5529917689 0.3120060502 C2 0.5043514000 1 H1_0 H 0.2279415547 0.1997880730 0.4143098752 H 0.0677642000 0 H2_0 H -0.1975529562 0.2384069318 0.4207673501 H 0.0677642000 0 H3_0 H 0.1271195602 0.2909520298 0.4663795148 H 0.0677642000 0 H8_0 H 0.3440449578 0.4440628453 0.4213630797 H 0.1201610000 0 C3_0 C 0.0879921059 0.4562672244 0.0945222342 C3 -0.3694294000 2 C7_0 C -0.1316802670 0.3240132542 0.1494751224 C3 -0.1393062000 2 N2_0 N 0.5274512779 0.6266647591 0.3064568109 N -0.4826460000 1 N1_0 N 0.2758504057 0.5394901026 0.0900938341 N 0.6580224000 2 C4_0 C -0.0398266243 0.4205895203 0.0380580993 C3 -0.0094750000 2 C6_0 C -0.2539028864 0.2902326912 0.0933368357 C3 -0.1201610000 2 H7_0 H -0.1756339767 0.2836408042 0.1914110607 H 0.1201610000 0 O0_0 O 0.3788950852 0.5783634520 0.1398033378 O1 -0.3770620000 2 O1_0 O 0.3406927109 0.5719377952 0.0374079857 O1 -0.3770620000 2 C5_0 C -0.2117916716 0.3386500194 0.0370100561 C3 -0.1201610000 2 H4_0 H -0.0001086685 0.4601112835 -0.0043468550 H 0.1201610000 0 H6_0 H -0.3885445832 0.2252754776 0.0942732703 H 0.1201610000 0 H5_0 H -0.3147825874 0.3122614894 -0.0067542207 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1559 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 42.0002847366 _cell_length_b 3.9297137525 _cell_length_c 7.2906200504 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.4942927277 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3364369070 0.3830951536 -0.6240155871 S2 -0.0456008000 3 C8_0 C -0.3464755615 0.2378956158 -0.3993135675 C3 0.4517458000 2 C11_0 C -0.2967754994 0.2480600364 -0.6371878865 C3 0.0995224000 2 N0_0 N -0.3755818526 0.2684671642 -0.2875838581 N -0.5066723000 2 C9_0 C -0.3198048889 0.0811421856 -0.3390502471 C3 -0.4854364000 2 C1_0 C -0.2731512557 0.3094954043 -0.8074507091 C4 -0.1639421000 3 C10_0 C -0.2917831792 0.0921069353 -0.4760964273 C3 -0.1193350000 2 C2_0 C -0.4041335345 0.4125987927 -0.3160420603 C3 0.4659746000 2 H0_0 H -0.3770298971 0.1733252261 -0.1537955328 H 0.3325750000 0 C0_0 C -0.3214754160 -0.0781288693 -0.1650261868 C2 0.5043514000 1 H1_0 H -0.2684201572 0.5823103978 -0.8301429100 H 0.0677642000 0 H2_0 H -0.2820464214 0.2117017108 -0.9313637180 H 0.0677642000 0 H3_0 H -0.2503142338 0.1820887729 -0.7947004069 H 0.0677642000 0 H8_0 H -0.2687781928 -0.0168085043 -0.4554483041 H 0.1201610000 0 C3_0 C -0.4310330898 0.4125674362 -0.1696487427 C3 -0.3694294000 2 C7_0 C -0.4090501693 0.5650978332 -0.4852876087 C3 -0.1393062000 2 N2_0 N -0.3233175298 -0.2161649468 -0.0213324053 N -0.4826460000 1 N1_0 N -0.4302753183 0.2511503815 0.0064169500 N 0.6580224000 2 C4_0 C -0.4602663019 0.5650118963 -0.1954073071 C3 -0.0094750000 2 C6_0 C -0.4381032583 0.7145952506 -0.5074510921 C3 -0.1201610000 2 H7_0 H -0.3898084701 0.5672352985 -0.6027160105 H 0.1201610000 0 O0_0 O -0.4043059666 0.1163475755 0.0402491696 O1 -0.3770620000 2 O1_0 O -0.4552965312 0.2416693293 0.1222295123 O1 -0.3770620000 2 C5_0 C -0.4639814245 0.7176280237 -0.3612927728 C3 -0.1201610000 2 H4_0 H -0.4797338136 0.5583909744 -0.0798138500 H 0.1201610000 0 H6_0 H -0.4405033818 0.8334808109 -0.6398442908 H 0.1201610000 0 H5_0 H -0.4867007257 0.8397866452 -0.3763697205 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1560 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 3.8872143349 _cell_length_b 7.3597706719 _cell_length_c 10.6991123390 _cell_angle_alpha 103.0789113524 _cell_angle_beta 93.0332108348 _cell_angle_gamma 90.0200819507 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3476789906 0.2057408614 0.7709954836 S2 -0.0456008000 3 C8_0 C 0.1992121119 0.4321660833 0.8099023543 C3 0.4517458000 2 C11_0 C 0.2112827708 0.1773274187 0.6105077103 C3 0.0995224000 2 N0_0 N 0.2607602538 0.5551376435 0.9270263525 N -0.5066723000 2 C9_0 C 0.0443505342 0.4818833166 0.7018054321 C3 -0.4854364000 2 C1_0 C 0.2696662448 -0.0005614349 0.5156158829 C4 -0.1639421000 3 C10_0 C 0.0552639094 0.3351399098 0.5889645312 C3 -0.1193350000 2 C2_0 C 0.3099790898 0.5151752265 1.0459543239 C3 0.4659746000 2 H0_0 H 0.3181874626 0.6923056700 0.9275516971 H 0.3325750000 0 C0_0 C -0.1122608750 0.6559255408 0.7067088829 C2 0.5043514000 1 H1_0 H 0.1657306730 -0.1207787919 0.5468148689 H 0.0677642000 0 H2_0 H 0.5459267819 -0.0244076301 0.5036911415 H 0.0677642000 0 H3_0 H 0.1458926575 0.0048248664 0.4220587391 H 0.0677642000 0 H8_0 H -0.0547775049 0.3460720949 0.4954003217 H 0.1201610000 0 C3_0 C 0.4720767596 0.6471073324 1.1519136402 C3 -0.3694294000 2 C7_0 C 0.1999254464 0.3436095229 1.0696731179 C3 -0.1393062000 2 N2_0 N -0.2485311256 0.7991098643 0.7116854156 N -0.4826460000 1 N1_0 N 0.5963949302 0.8252457098 1.1393279107 N 0.6580224000 2 C4_0 C 0.5231170374 0.6039757656 1.2729362279 C3 -0.0094750000 2 C6_0 C 0.2477260403 0.3048277242 1.1898138295 C3 -0.1201610000 2 H7_0 H 0.0660087036 0.2419432107 0.9926369759 H 0.1201610000 0 O0_0 O 0.5242934080 0.8785521571 1.0368951383 O1 -0.3770620000 2 O1_0 O 0.7757025801 0.9239021835 1.2299792783 O1 -0.3770620000 2 C5_0 C 0.4125934468 0.4348227029 1.2923424088 C3 -0.1201610000 2 H4_0 H 0.6517842008 0.7077149244 1.3497546420 H 0.1201610000 0 H6_0 H 0.1487990854 0.1728607444 1.2040516448 H 0.1201610000 0 H5_0 H 0.4488485865 0.4037179649 1.3869077959 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1561 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 8.8993228757 _cell_length_b 8.1353691042 _cell_length_c 16.9444131246 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.1101178370 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2063768681 0.8379825084 0.7316654645 S2 -0.0456008000 3 C8_0 C -0.1759283482 0.6324647656 0.7079853150 C3 0.4517458000 2 C11_0 C -0.3577211345 0.7955437805 0.8104302950 C3 0.0995224000 2 N0_0 N -0.0629276696 0.5659726654 0.6504301393 N -0.5066723000 2 C9_0 C -0.2818875115 0.5345454452 0.7594843587 C3 -0.4854364000 2 C1_0 C -0.4431211396 0.9298154414 0.8594441174 C4 -0.1639421000 3 C10_0 C -0.3827466188 0.6298440923 0.8173754802 C3 -0.1193350000 2 C2_0 C 0.0470118562 0.6363087857 0.5927758022 C3 0.4659746000 2 H0_0 H -0.0530195192 0.4387886773 0.6497770685 H 0.3325750000 0 C0_0 C -0.2861364639 0.3623097289 0.7517358777 C2 0.5043514000 1 H1_0 H -0.5263555446 0.8747923484 0.9083695792 H 0.0677642000 0 H2_0 H -0.5048051193 1.0076944722 0.8231101695 H 0.0677642000 0 H3_0 H -0.3666202777 1.0107660029 0.8855914588 H 0.0677642000 0 H8_0 H -0.4727255968 0.5763550637 0.8623413310 H 0.1201610000 0 C3_0 C 0.1611662089 0.5354497235 0.5444695105 C3 -0.3694294000 2 C7_0 C 0.0557714409 0.8071878468 0.5773544811 C3 -0.1393062000 2 N2_0 N -0.2874011722 0.2196021199 0.7427136715 N -0.4826460000 1 N1_0 N 0.1672403472 0.3607178478 0.5535347602 N 0.6580224000 2 C4_0 C 0.2752096394 0.6061001181 0.4855065605 C3 -0.0094750000 2 C6_0 C 0.1685112907 0.8735263994 0.5185622163 C3 -0.1201610000 2 H7_0 H -0.0279625327 0.8897937651 0.6117181993 H 0.1201610000 0 O0_0 O 0.0642764930 0.2888105827 0.6033776671 O1 -0.3770620000 2 O1_0 O 0.2739225679 0.2817872645 0.5114529930 O1 -0.3770620000 2 C5_0 C 0.2796318566 0.7731832147 0.4719611875 C3 -0.1201610000 2 H4_0 H 0.3590209882 0.5235934536 0.4512691292 H 0.1201610000 0 H6_0 H 0.1713071733 1.0062443413 0.5096157224 H 0.1201610000 0 H5_0 H 0.3675176347 0.8256451036 0.4254556446 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1562 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2085936649 _cell_length_b 10.6579799778 _cell_length_c 13.5472740810 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.5492006737 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5365470789 0.2333568781 -0.1278206750 S2 -0.0456008000 3 C8_0 C -0.6667493968 0.1472740453 -0.0620649226 C3 0.4517458000 2 C11_0 C -0.4786175882 0.1034127470 -0.1927179872 C3 0.0995224000 2 N0_0 N -0.7476804292 0.1903996569 0.0140219490 N -0.5066723000 2 C9_0 C -0.6647955439 0.0209753549 -0.0910989108 C3 -0.4854364000 2 C1_0 C -0.3631225316 0.1187390423 -0.2692475909 C4 -0.1639421000 3 C10_0 C -0.5564213897 -0.0019124532 -0.1646839958 C3 -0.1193350000 2 C2_0 C -0.7773922338 0.3105742562 0.0433898822 C3 0.4659746000 2 H0_0 H -0.7925785989 0.1242583181 0.0597941445 H 0.3325750000 0 C0_0 C -0.7586216728 -0.0722399728 -0.0500644958 C2 0.5043514000 1 H1_0 H -0.4261793819 0.1548917964 -0.3396809984 H 0.0677642000 0 H2_0 H -0.3085773956 0.0275296004 -0.2833817878 H 0.0677642000 0 H3_0 H -0.2613434952 0.1824829224 -0.2446356611 H 0.0677642000 0 H8_0 H -0.5391934946 -0.0941368457 -0.1961846823 H 0.1201610000 0 C3_0 C -0.8524120411 0.3340334027 0.1321247692 C3 -0.3694294000 2 C7_0 C -0.7391549057 0.4166862521 -0.0118301484 C3 -0.1393062000 2 N2_0 N -0.8363094888 -0.1497905401 -0.0157876530 N -0.4826460000 1 N1_0 N -0.8938778319 0.2351476552 0.1966933124 N 0.6580224000 2 C4_0 C -0.8877941173 0.4570179659 0.1604843389 C3 -0.0094750000 2 C6_0 C -0.7726421551 0.5371757420 0.0182593901 C3 -0.1201610000 2 H7_0 H -0.6895089022 0.4038435087 -0.0820976880 H 0.1201610000 0 O0_0 O -0.8598111873 0.1227346033 0.1769574821 O1 -0.3770620000 2 O1_0 O -0.9600962851 0.2621671943 0.2721291791 O1 -0.3770620000 2 C5_0 C -0.8477154770 0.5584810672 0.1045556108 C3 -0.1201610000 2 H4_0 H -0.9479858215 0.4701588604 0.2272491484 H 0.1201610000 0 H6_0 H -0.7444851489 0.6170089180 -0.0270765166 H 0.1201610000 0 H5_0 H -0.8789322545 0.6531045412 0.1257073703 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1563 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.8839774504 _cell_length_b 22.1804706514 _cell_length_c 14.4906793107 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.5251737009 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0186053132 -0.3486286341 0.8968178716 S2 -0.0456008000 3 C8_0 C -0.2889905871 -0.3366462204 0.7841276735 C3 0.4517458000 2 C11_0 C -0.0649336640 -0.4264720635 0.8876369540 C3 0.0995224000 2 N0_0 N -0.3895960503 -0.2820914456 0.7410266256 N -0.5066723000 2 C9_0 C -0.4079804384 -0.3919574663 0.7405589884 C3 -0.4854364000 2 C1_0 C 0.1101357720 -0.4658598992 0.9693216456 C4 -0.1639421000 3 C10_0 C -0.2771339622 -0.4423177251 0.8005228177 C3 -0.1193350000 2 C2_0 C -0.3122447237 -0.2241601234 0.7721568443 C3 0.4659746000 2 H0_0 H -0.5658571632 -0.2829870754 0.6741269414 H 0.3325750000 0 C0_0 C -0.6414976551 -0.3958129034 0.6491760879 C2 0.5043514000 1 H1_0 H 0.4010891639 -0.4652629477 0.9822005141 H 0.0677642000 0 H2_0 H 0.0198796803 -0.5126041596 0.9558709335 H 0.0677642000 0 H3_0 H 0.0486851209 -0.4510372912 1.0357818812 H 0.0677642000 0 H8_0 H -0.3434042283 -0.4887441786 0.7789858725 H 0.1201610000 0 C3_0 C -0.4800523363 -0.1742827317 0.7151422758 C3 -0.3694294000 2 C7_0 C -0.0710774014 -0.2099262133 0.8600665281 C3 -0.1393062000 2 N2_0 N -0.8397712117 -0.3977587157 0.5735750213 N -0.4826460000 1 N1_0 N -0.7396131670 -0.1818182005 0.6261775291 N 0.6580224000 2 C4_0 C -0.4044089885 -0.1146310634 0.7466949153 C3 -0.0094750000 2 C6_0 C -0.0025030517 -0.1509666885 0.8901089873 C3 -0.1201610000 2 H7_0 H 0.0680827794 -0.2455542621 0.9061458318 H 0.1201610000 0 O0_0 O -0.8159418523 -0.2343536304 0.5928373313 O1 -0.3770620000 2 O1_0 O -0.8891700157 -0.1362981672 0.5834819598 O1 -0.3770620000 2 C5_0 C -0.1695312556 -0.1027869761 0.8332449945 C3 -0.1201610000 2 H4_0 H -0.5403919724 -0.0787024276 0.7006634720 H 0.1201610000 0 H6_0 H 0.1869343425 -0.1419075803 0.9580414882 H 0.1201610000 0 H5_0 H -0.1160832663 -0.0565717167 0.8578225792 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1564 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.3597723480 _cell_length_b 15.3200045185 _cell_length_c 22.1973346760 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.3805250174 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7687427475 0.4370264924 -0.6995727492 S2 -0.0456008000 3 C8_0 C 0.7248393997 0.3301016488 -0.7165050695 C3 0.4517458000 2 C11_0 C 0.6860022362 0.4197790740 -0.6190617787 C3 0.0995224000 2 N0_0 N 0.7804334311 0.2915434115 -0.7749346855 N -0.5066723000 2 C9_0 C 0.6450346135 0.2835960339 -0.6608185051 C3 -0.4854364000 2 C1_0 C 0.6846785205 0.4923695995 -0.5744012375 C4 -0.1639421000 3 C10_0 C 0.6256934844 0.3355654727 -0.6059398033 C3 -0.1193350000 2 C2_0 C 0.8183040731 0.3288581224 -0.8333975967 C3 0.4659746000 2 H0_0 H 0.8119039123 0.2256995561 -0.7771427883 H 0.3325750000 0 C0_0 C 0.5882063894 0.1956884395 -0.6608537937 C2 0.5043514000 1 H1_0 H 0.8132827605 0.5323247516 -0.5903968455 H 0.0677642000 0 H2_0 H 0.6755289887 0.4649964854 -0.5279928970 H 0.0677642000 0 H3_0 H 0.5626940151 0.5359423206 -0.5697321100 H 0.0677642000 0 H8_0 H 0.5673474508 0.3114607061 -0.5582612098 H 0.1201610000 0 C3_0 C 0.9187226036 0.2814068339 -0.8884388772 C3 -0.3694294000 2 C7_0 C 0.7613198499 0.4147143694 -0.8423817406 C3 -0.1393062000 2 N2_0 N 0.5387038176 0.1231929515 -0.6619501333 N -0.4826460000 1 N1_0 N 0.9943576218 0.1960066379 -0.8853355687 N 0.6580224000 2 C4_0 C 0.9552741863 0.3194878905 -0.9483341724 C3 -0.0094750000 2 C6_0 C 0.7958749228 0.4504813958 -0.9017756022 C3 -0.1201610000 2 H7_0 H 0.6843442090 0.4531350287 -0.8019240216 H 0.1201610000 0 O0_0 O 0.9466771780 0.1542367747 -0.8340552766 O1 -0.3770620000 2 O1_0 O 1.1076049767 0.1642716862 -0.9336462195 O1 -0.3770620000 2 C5_0 C 0.8924697706 0.4026300257 -0.9554313898 C3 -0.1201610000 2 H4_0 H 1.0373443379 0.2821832118 -0.9885328973 H 0.1201610000 0 H6_0 H 0.7465454890 0.5166701770 -0.9061733906 H 0.1201610000 0 H5_0 H 0.9194841621 0.4305674186 -1.0022319585 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1565 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.5082505632 _cell_length_b 14.7611646330 _cell_length_c 8.1273779027 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.5585869104 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2059941102 0.4250532309 0.9326546061 S2 -0.0456008000 3 C8_0 C 0.2169154884 0.3315267614 0.8174497824 C3 0.4517458000 2 C11_0 C 0.1228445896 0.3994767887 0.8933819720 C3 0.0995224000 2 N0_0 N 0.2737232871 0.3041718605 0.7922338060 N -0.5066723000 2 C9_0 C 0.1571850822 0.2829287831 0.7496060493 C3 -0.4854364000 2 C1_0 C 0.0825076877 0.4580773496 0.9672736728 C4 -0.1639421000 3 C10_0 C 0.1046105690 0.3226725970 0.7937805796 C3 -0.1193350000 2 C2_0 C 0.3380439604 0.3337253054 0.8613310895 C3 0.4659746000 2 H0_0 H 0.2700803259 0.2464109249 0.7164628006 H 0.3325750000 0 C0_0 C 0.1521517434 0.2027357785 0.6520316968 C2 0.5043514000 1 H1_0 H 0.0751656188 0.5263288562 0.9094079946 H 0.0677642000 0 H2_0 H 0.1064121597 0.4664337723 1.1101352661 H 0.0677642000 0 H3_0 H 0.0337211841 0.4268126826 0.9419734867 H 0.0677642000 0 H8_0 H 0.0552055362 0.2931222351 0.7542300191 H 0.1201610000 0 C3_0 C 0.3898287655 0.2843337057 0.8281216036 C3 -0.3694294000 2 C7_0 C 0.3572674302 0.4119018757 0.9672461243 C3 -0.1393062000 2 N2_0 N 0.1496462642 0.1367009268 0.5698599551 N -0.4826460000 1 N1_0 N 0.3770564550 0.2068638304 0.7152251505 N 0.6580224000 2 C4_0 C 0.4566522899 0.3099887243 0.9071320756 C3 -0.0094750000 2 C6_0 C 0.4232688162 0.4365124413 1.0426180354 C3 -0.1201610000 2 H7_0 H 0.3201954209 0.4553291936 0.9894212525 H 0.1201610000 0 O0_0 O 0.3186031965 0.1756541338 0.6500926001 O1 -0.3770620000 2 O1_0 O 0.4240510186 0.1715168199 0.6821949619 O1 -0.3770620000 2 C5_0 C 0.4737738616 0.3848363525 1.0157300412 C3 -0.1201610000 2 H4_0 H 0.4941746263 0.2687134419 0.8813507071 H 0.1201610000 0 H6_0 H 0.4351430342 0.4977993392 1.1224293402 H 0.1201610000 0 H5_0 H 0.5257583729 0.4035634078 1.0772611586 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1566 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.9972118673 _cell_length_b 5.6499478369 _cell_length_c 34.7547955665 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.8783707560 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9556207343 0.0754284247 0.8393119572 S2 -0.0456008000 3 C8_0 C -0.7706748667 0.3004376977 0.8512745965 C3 0.4517458000 2 C11_0 C -0.8066071049 -0.0090994990 0.7994448356 C3 0.0995224000 2 N0_0 N -0.7857994151 0.4603059590 0.8806627117 N -0.5066723000 2 C9_0 C -0.5973919358 0.3065856909 0.8250122612 C3 -0.4854364000 2 C1_0 C -0.8863926451 -0.2058385696 0.7739689131 C4 -0.1639421000 3 C10_0 C -0.6215097341 0.1293373512 0.7958599560 C3 -0.1193350000 2 C2_0 C -0.9381813695 0.4890946669 0.9087572296 C3 0.4659746000 2 H0_0 H -0.6656145117 0.5925416668 0.8821126198 H 0.3325750000 0 C0_0 C -0.4279279628 0.4791726270 0.8266191544 C2 0.5043514000 1 H1_0 H -1.0670713541 -0.1981817609 0.7682570689 H 0.0677642000 0 H2_0 H -0.8508709734 -0.3802552972 0.7867342978 H 0.0677642000 0 H3_0 H -0.8041336447 -0.1939483472 0.7462993764 H 0.0677642000 0 H8_0 H -0.5048243574 0.1070223314 0.7728283744 H 0.1201610000 0 C3_0 C -0.9181301146 0.6857961803 0.9348264410 C3 -0.3694294000 2 C7_0 C -1.1185362749 0.3327764114 0.9141360297 C3 -0.1393062000 2 N2_0 N -0.2904101101 0.6265934121 0.8280229527 N -0.4826460000 1 N1_0 N -0.7382959374 0.8528967680 0.9339446218 N 0.6580224000 2 C4_0 C -1.0777571888 0.7231749223 0.9628668682 C3 -0.0094750000 2 C6_0 C -1.2722188576 0.3710227522 0.9423364387 C3 -0.1201610000 2 H7_0 H -1.1397072296 0.1773956159 0.8959220253 H 0.1201610000 0 O0_0 O -0.5961657575 0.8378793625 0.9078443139 O1 -0.3770620000 2 O1_0 O -0.7247897109 1.0117171603 0.9589411958 O1 -0.3770620000 2 C5_0 C -1.2540763911 0.5693812176 0.9666011576 C3 -0.1201610000 2 H4_0 H -1.0599009169 0.8761128456 0.9815699590 H 0.1201610000 0 H6_0 H -1.4082284298 0.2445756890 0.9452658168 H 0.1201610000 0 H5_0 H -1.3758422255 0.6047371072 0.9883911745 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1567 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2743856764 _cell_length_b 22.9450607239 _cell_length_c 14.5406008265 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.2908568725 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7179070471 0.2042524593 0.0730953642 S2 -0.0456008000 3 C8_0 C -0.9157465396 0.2295502083 0.1834336075 C3 0.4517458000 2 C11_0 C -0.7714801195 0.1316334562 0.1117130323 C3 0.0995224000 2 N0_0 N -0.9750091037 0.2860181136 0.2109423705 N -0.5066723000 2 C9_0 C -1.0189966855 0.1825256505 0.2473309028 C3 -0.4854364000 2 C1_0 C -0.6438473519 0.0837517027 0.0475335649 C4 -0.1639421000 3 C10_0 C -0.9350124764 0.1274838298 0.2054466556 C3 -0.1193350000 2 C2_0 C -0.8957481676 0.3386715800 0.1681606528 C3 0.4659746000 2 H0_0 H -1.1012171998 0.2913300336 0.2799028465 H 0.3325750000 0 C0_0 C -1.1867001124 0.1917177196 0.3420529833 C2 0.5043514000 1 H1_0 H -0.6214555931 0.0830764462 -0.0334920460 H 0.0677642000 0 H2_0 H -0.7028225605 0.0416634899 0.0850166537 H 0.0677642000 0 H3_0 H -0.5052182711 0.0883220140 0.0392696656 H 0.0677642000 0 H8_0 H -0.9923688703 0.0864772346 0.2460571832 H 0.1201610000 0 C3_0 C -0.9823052495 0.3917366216 0.2225697880 C3 -0.3694294000 2 C7_0 C -0.7264793214 0.3441717024 0.0720861668 C3 -0.1393062000 2 N2_0 N -1.3255118579 0.2025991193 0.4197360775 N -0.4826460000 1 N1_0 N -1.1466233143 0.3924067247 0.3244856139 N 0.6580224000 2 C4_0 C -0.9044496047 0.4461716867 0.1788123435 C3 -0.0094750000 2 C6_0 C -0.6507432417 0.3981908438 0.0314487321 C3 -0.1201610000 2 H7_0 H -0.6499434933 0.3057922231 0.0284436810 H 0.1201610000 0 O0_0 O -1.1916782282 0.4385295570 0.3771577023 O1 -0.3770620000 2 O1_0 O -1.2421342213 0.3462844297 0.3593247612 O1 -0.3770620000 2 C5_0 C -0.7403109031 0.4498583542 0.0836817377 C3 -0.1201610000 2 H4_0 H -0.9790495339 0.4848992280 0.2221087271 H 0.1201610000 0 H6_0 H -0.5191912728 0.3996474703 -0.0429220370 H 0.1201610000 0 H5_0 H -0.6824842308 0.4922803414 0.0498167512 H 0.1201610000 0 O1_1 O -1.0052403861 0.2668917161 -0.0190504337 O1 -0.3770620000 2 N1_1 N -1.0789759241 0.2168144877 0.0085007671 N 0.6580224000 2 O0_1 O -0.9969625354 0.1725181804 -0.0431292595 O1 -0.3770620000 2 C3_1 C -1.2579749297 0.2113799816 0.1016622260 C3 -0.3694294000 2 C2_1 C -1.3641803102 0.2607111487 0.1623295433 C3 0.4659746000 2 C4_1 C -1.3260311652 0.1544562481 0.1320211385 C3 -0.0094750000 2 N0_1 N -1.2969551118 0.3159510796 0.1300678618 N -0.5066723000 2 C7_1 C -1.5364713611 0.2487400425 0.2538831179 C3 -0.1393062000 2 C5_1 C -1.4953880521 0.1446556805 0.2218706047 C3 -0.1201610000 2 H4_1 H -1.2403804811 0.1190588238 0.0817506267 H 0.1201610000 0 C8_1 C -1.3737590984 0.3696693905 0.1661933087 C3 0.4517458000 2 H0_1 H -1.1679013445 0.3149723123 0.0617654241 H 0.3325750000 0 C6_1 C -1.5998867942 0.1922862817 0.2829661952 C3 -0.1201610000 2 H7_1 H -1.6236826772 0.2839088305 0.3040404822 H 0.1201610000 0 H5_1 H -1.5499642313 0.1006610866 0.2445786770 H 0.1201610000 0 S0_1 S -1.5864936074 0.3844627081 0.2757400467 S2 -0.0456008000 3 C9_1 C -1.2854027744 0.4219862014 0.1160858245 C3 -0.4854364000 2 H6_1 H -1.7341140620 0.1853283662 0.3537512351 H 0.1201610000 0 C11_1 C -1.5590775250 0.4593622959 0.2571953700 C3 0.0995224000 2 C0_1 C -1.1138541767 0.4228526769 0.0205583151 C2 0.5043514000 1 C10_1 C -1.3921502237 0.4724794594 0.1697005114 C3 -0.1193350000 2 C1_1 C -1.7107427952 0.4986049266 0.3334958380 C4 -0.1639421000 3 N2_1 N -0.9725877206 0.4223353032 -0.0595772523 N -0.4826460000 1 H8_1 H -1.3422434923 0.5164956443 0.1423314182 H 0.1201610000 0 H1_1 H -1.6924294534 0.5104315376 0.4012107310 H 0.0677642000 0 H2_1 H -1.7128757308 0.5389658778 0.2936194514 H 0.0677642000 0 H3_1 H -1.8483220048 0.4781118922 0.3655139853 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1568 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.3556716821 _cell_length_b 16.5724558676 _cell_length_c 13.5057970251 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0641382300 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5815011430 0.4348216562 0.3589625043 S2 -0.0456008000 3 C8_0 C -0.4704513925 0.3733662235 0.2655681067 C3 0.4517458000 2 C11_0 C -0.7937413404 0.3627766796 0.4003465769 C3 0.0995224000 2 N0_0 N -0.2877531853 0.3905069188 0.1978933408 N -0.5066723000 2 C9_0 C -0.5971219169 0.2990810595 0.2670170959 C3 -0.4854364000 2 C1_0 C -0.9564906375 0.3800893839 0.4871805203 C4 -0.1639421000 3 C10_0 C -0.7786055324 0.2942218777 0.3444022973 C3 -0.1193350000 2 C2_0 C -0.1313512617 0.4551707401 0.1871930642 C3 0.4659746000 2 H0_0 H -0.2441110963 0.3453151422 0.1474816899 H 0.3325750000 0 C0_0 C -0.5419218993 0.2370774306 0.1990153144 C2 0.5043514000 1 H1_0 H -1.0800844579 0.4319291576 0.4738914258 H 0.0677642000 0 H2_0 H -0.8436093644 0.3927160949 0.5533376608 H 0.0677642000 0 H3_0 H -1.0735998724 0.3274779619 0.5032750997 H 0.0677642000 0 H8_0 H -0.8889421123 0.2406101372 0.3598092349 H 0.1201610000 0 C3_0 C 0.0696014113 0.4519299825 0.1171395912 C3 -0.3694294000 2 C7_0 C -0.1549556422 0.5270424666 0.2427880754 C3 -0.1393062000 2 N2_0 N -0.4905547163 0.1860974149 0.1423911598 N -0.4826460000 1 N1_0 N 0.1183039833 0.3824119017 0.0566215502 N 0.6580224000 2 C4_0 C 0.2316519104 0.5178283642 0.1054498767 C3 -0.0094750000 2 C6_0 C 0.0097099808 0.5905607756 0.2309639635 C3 -0.1201610000 2 H7_0 H -0.3078885169 0.5340031962 0.2949660051 H 0.1201610000 0 O0_0 O -0.0306003447 0.3229995127 0.0599091743 O1 -0.3770620000 2 O1_0 O 0.3050429026 0.3819097574 0.0017352522 O1 -0.3770620000 2 C5_0 C 0.2042819929 0.5868115536 0.1615315907 C3 -0.1201610000 2 H4_0 H 0.3803549764 0.5134730722 0.0512851190 H 0.1201610000 0 H6_0 H -0.0130386564 0.6439798822 0.2770529744 H 0.1201610000 0 H5_0 H 0.3323422956 0.6370243638 0.1510399768 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1569 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1312566402 _cell_length_b 7.6625908110 _cell_length_c 11.1096426051 _cell_angle_alpha 85.9547134295 _cell_angle_beta 105.1697804195 _cell_angle_gamma 67.8575821850 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0369762309 0.6487726444 0.1666607429 S2 -0.0456008000 3 C8_0 C -0.1866748130 0.6583017640 0.1196613987 C3 0.4517458000 2 C11_0 C 0.0916881051 0.5185733584 0.3168521476 C3 0.0995224000 2 N0_0 N -0.3228430523 0.7511678320 0.0057569245 N -0.5066723000 2 C9_0 C -0.2157187913 0.5597611090 0.2180529338 C3 -0.4854364000 2 C1_0 C 0.2781694496 0.4642814872 0.4127120315 C4 -0.1639421000 3 C10_0 C -0.0554454565 0.4807905858 0.3289152259 C3 -0.1193350000 2 C2_0 C -0.3185886277 0.8415201828 -0.1034803371 C3 0.4659746000 2 H0_0 H -0.4539829409 0.7539914809 -0.0035116124 H 0.3325750000 0 C0_0 C -0.3866647914 0.5458894236 0.2068770925 C2 0.5043514000 1 H1_0 H 0.3005638607 0.5913913391 0.4385435512 H 0.0677642000 0 H2_0 H 0.3925740210 0.3821578856 0.3770585572 H 0.0677642000 0 H3_0 H 0.2878056257 0.3776769980 0.4992009654 H 0.0677642000 0 H8_0 H -0.0502346331 0.3967912138 0.4140680531 H 0.1201610000 0 C3_0 C -0.4830181478 0.9227242153 -0.2123701027 C3 -0.3694294000 2 C7_0 C -0.1564094161 0.8568677811 -0.1175827650 C3 -0.1393062000 2 N2_0 N -0.5304519932 0.5372588877 0.1962583356 N -0.4826460000 1 N1_0 N -0.6575615851 0.9172669982 -0.2128813081 N 0.6580224000 2 C4_0 C -0.4795495249 1.0114443362 -0.3262667052 C3 -0.0094750000 2 C6_0 C -0.1557028340 0.9437914526 -0.2307458949 C3 -0.1201610000 2 H7_0 H -0.0266888734 0.7975523824 -0.0391089076 H 0.1201610000 0 O0_0 O -0.6757067267 0.8567746139 -0.1101540639 O1 -0.3770620000 2 O1_0 O -0.7891601725 0.9735003743 -0.3146707023 O1 -0.3770620000 2 C5_0 C -0.3182015792 1.0227423482 -0.3363009167 C3 -0.1201610000 2 H4_0 H -0.6087227334 1.0701779750 -0.4052471682 H 0.1201610000 0 H6_0 H -0.0263495709 0.9494839093 -0.2372384540 H 0.1201610000 0 H5_0 H -0.3165278046 1.0915911562 -0.4249257811 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1570 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 37.9444306629 _cell_length_b 8.0031807274 _cell_length_c 3.9464495914 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9063032632 0.6779674908 0.7230264436 S2 -0.0456008000 3 C8_0 C -0.8996224120 0.4748705573 0.8566658298 C3 0.4517458000 2 C11_0 C -0.9493018437 0.6817132487 0.8768659104 C3 0.0995224000 2 N0_0 N -0.8710149898 0.3746119449 0.7959165801 N -0.5066723000 2 C9_0 C -0.9295628556 0.4150128124 1.0267219347 C3 -0.4854364000 2 C1_0 C -0.9717845474 0.8327029011 0.8327400104 C4 -0.1639421000 3 C10_0 C -0.9575789139 0.5339304468 1.0324123226 C3 -0.1193350000 2 C2_0 C -0.8397252801 0.4033211300 0.6336035858 C3 0.4659746000 2 H0_0 H -0.8741582965 0.2485931757 0.8508819438 H 0.3325750000 0 C0_0 C -0.9302834166 0.2558824092 1.1784666866 C2 0.5043514000 1 H1_0 H -0.9599695997 0.9425345152 0.9552933205 H 0.0677642000 0 H2_0 H -0.9978171183 0.8103240447 0.9450923213 H 0.0677642000 0 H3_0 H -0.9753841415 0.8641740197 0.5641098720 H 0.0677642000 0 H8_0 H -0.9828594077 0.5105209332 1.1536086357 H 0.1201610000 0 C3_0 C -0.8175752747 0.2651668334 0.5420595639 C3 -0.3694294000 2 C7_0 C -0.8275658456 0.5648880029 0.5480096319 C3 -0.1393062000 2 N2_0 N -0.9296093765 0.1243963790 1.3092666658 N -0.4826460000 1 N1_0 N -0.8268987284 0.0945773076 0.6123002779 N 0.6580224000 2 C4_0 C -0.7852950040 0.2917406451 0.3763831571 C3 -0.0094750000 2 C6_0 C -0.7956026783 0.5877131578 0.3852198411 C3 -0.1201610000 2 H7_0 H -0.8427393134 0.6749893771 0.6183762622 H 0.1201610000 0 O0_0 O -0.8084040789 -0.0198505593 0.4915327848 O1 -0.3770620000 2 O1_0 O -0.8533668171 0.0635245462 0.7959012360 O1 -0.3770620000 2 C5_0 C -0.7740345808 0.4513663418 0.2997880811 C3 -0.1201610000 2 H4_0 H -0.7695792888 0.1828813106 0.3102193791 H 0.1201610000 0 H6_0 H -0.7874422140 0.7148465245 0.3258657272 H 0.1201610000 0 H5_0 H -0.7487637480 0.4696696954 0.1743722410 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1571 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9437094017 _cell_length_b 9.1180777691 _cell_length_c 32.7290544935 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3275321489 0.9185347994 0.3881878730 S2 -0.0456008000 3 C8_0 C 0.3424403107 1.1034689778 0.3996095031 C3 0.4517458000 2 C11_0 C 0.5309652383 0.8694267524 0.4333204386 C3 0.0995224000 2 N0_0 N 0.2207516047 1.2187444774 0.3767673175 N -0.5066723000 2 C9_0 C 0.5053575202 1.1245851218 0.4372382193 C3 -0.4854364000 2 C1_0 C 0.6013213331 0.7126175556 0.4425736917 C4 -0.1639421000 3 C10_0 C 0.6090816258 0.9908544163 0.4559858630 C3 -0.1193350000 2 C2_0 C 0.0502340401 1.2239814730 0.3405210763 C3 0.4659746000 2 H0_0 H 0.2581617144 1.3229522742 0.3886527257 H 0.3325750000 0 C0_0 C 0.5663855919 1.2651372092 0.4534854289 C2 0.5043514000 1 H1_0 H 0.7250352924 0.7036537107 0.4724721623 H 0.0677642000 0 H2_0 H 0.7687046938 0.6618194701 0.4197356315 H 0.0677642000 0 H3_0 H 0.3698027555 0.6459832935 0.4433600922 H 0.0677642000 0 H8_0 H 0.7414554276 0.9878429421 0.4851453989 H 0.1201610000 0 C3_0 C -0.0483317747 1.3619456914 0.3229335929 C3 -0.3694294000 2 C7_0 C -0.0398520510 1.0966247488 0.3182160790 C3 -0.1393062000 2 N2_0 N 0.6200623044 1.3832198134 0.4659272584 N -0.4826460000 1 N1_0 N 0.0217386938 1.5005615093 0.3419914597 N 0.6580224000 2 C4_0 C -0.2168879025 1.3673599661 0.2851160248 C3 -0.0094750000 2 C6_0 C -0.2055368447 1.1053628510 0.2811236925 C3 -0.1201610000 2 H7_0 H 0.0209037281 0.9887974771 0.3303347341 H 0.1201610000 0 O0_0 O 0.1847933297 1.5021909956 0.3753597371 O1 -0.3770620000 2 O1_0 O -0.0774941223 1.6161702341 0.3254159356 O1 -0.3770620000 2 C5_0 C -0.2932582760 1.2411674645 0.2637353384 C3 -0.1201610000 2 H4_0 H -0.2806717271 1.4755187718 0.2734823367 H 0.1201610000 0 H6_0 H -0.2659418894 1.0036891886 0.2652574322 H 0.1201610000 0 H5_0 H -0.4198777707 1.2462426634 0.2341796146 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1572 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8770296319 _cell_length_b 7.3388984289 _cell_length_c 42.4035586183 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.7493725096 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0222201231 0.3308292059 -0.3405458862 S2 -0.0456008000 3 C8_0 C -0.1226529925 0.1170934185 -0.3503425164 C3 0.4517458000 2 C11_0 C -0.1158797961 0.3000646539 -0.3005637958 C3 0.0995224000 2 N0_0 N -0.0604534263 0.0380285654 -0.3798814356 N -0.5066723000 2 C9_0 C -0.2761322825 0.0269394404 -0.3233797970 C3 -0.4854364000 2 C1_0 C -0.0663117561 0.4443559604 -0.2767280189 C4 -0.1639421000 3 C10_0 C -0.2678181240 0.1329805611 -0.2952227009 C3 -0.1193350000 2 C2_0 C -0.0373763040 0.1215116190 -0.4090539360 C3 0.4659746000 2 H0_0 H 0.0090605117 -0.0977558014 -0.3812685935 H 0.3325750000 0 C0_0 C -0.4298794823 -0.1466993710 -0.3243934999 C2 0.5043514000 1 H1_0 H -0.2095205759 0.5692766996 -0.2812526830 H 0.0677642000 0 H2_0 H 0.2076476361 0.4831399395 -0.2774631467 H 0.0677642000 0 H3_0 H -0.1550665797 0.3933977056 -0.2528695824 H 0.0677642000 0 H8_0 H -0.3769099464 0.0868739973 -0.2718905109 H 0.1201610000 0 C3_0 C 0.1175678951 0.0306302393 -0.4369085977 C3 -0.3694294000 2 C7_0 C -0.1690831544 0.2985725458 -0.4129976959 C3 -0.1393062000 2 N2_0 N -0.5641709746 -0.2894048605 -0.3250759817 N -0.4826460000 1 N1_0 N 0.2657351362 -0.1482166351 -0.4358655841 N 0.6580224000 2 C4_0 C 0.1373270608 0.1166369770 -0.4666505277 C3 -0.0094750000 2 C6_0 C -0.1508337132 0.3801760714 -0.4425713296 C3 -0.1201610000 2 H7_0 H -0.2956312482 0.3704049554 -0.3924346680 H 0.1201610000 0 O0_0 O 0.2225720195 -0.2388294976 -0.4103568281 O1 -0.3770620000 2 O1_0 O 0.4370461498 -0.2104369572 -0.4601167883 O1 -0.3770620000 2 C5_0 C 0.0038486649 0.2892599959 -0.4696653641 C3 -0.1201610000 2 H4_0 H 0.2582100260 0.0433552705 -0.4871873891 H 0.1201610000 0 H6_0 H -0.2654597809 0.5147630723 -0.4446374242 H 0.1201610000 0 H5_0 H 0.0155551603 0.3515925784 -0.4930347129 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1573 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6834780841 _cell_length_b 7.9956024085 _cell_length_c 11.0920624958 _cell_angle_alpha 88.5627135212 _cell_angle_beta 80.9073698906 _cell_angle_gamma 62.7336950278 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8948913905 0.7985099277 0.3421422492 S2 -0.0456008000 3 C8_0 C 0.7477229829 1.0165869915 0.2916153178 C3 0.4517458000 2 C11_0 C 0.8279386342 0.8796310355 0.4940465809 C3 0.0995224000 2 N0_0 N 0.7415439801 1.0346515748 0.1679317097 N -0.5066723000 2 C9_0 C 0.6495153691 1.1485943292 0.3907476945 C3 -0.4854364000 2 C1_0 C 0.9134661694 0.7489245105 0.5911816103 C4 -0.1639421000 3 C10_0 C 0.6990753778 1.0685841751 0.5051556872 C3 -0.1193350000 2 C2_0 C 0.7499316240 1.1744886601 0.0969810104 C3 0.4659746000 2 H0_0 H 0.7353670079 0.9312505504 0.1180489927 H 0.3325750000 0 C0_0 C 0.5058649337 1.3360930286 0.3811188347 C2 0.5043514000 1 H1_0 H 1.0753105340 0.6952372675 0.5788918406 H 0.0677642000 0 H2_0 H 0.8839597618 0.6269264874 0.5899553440 H 0.0677642000 0 H3_0 H 0.8456546103 0.8244427949 0.6808973888 H 0.0677642000 0 H8_0 H 0.6393986439 1.1500648816 0.5921699089 H 0.1201610000 0 C3_0 C 0.7190368440 1.1845670881 -0.0274490234 C3 -0.3694294000 2 C7_0 C 0.7900193610 1.3145231038 0.1422243984 C3 -0.1393062000 2 N2_0 N 0.3840829749 1.4910513090 0.3744917391 N -0.4826460000 1 N1_0 N 0.6832605554 1.0481105537 -0.0849511285 N 0.6580224000 2 C4_0 C 0.7211979925 1.3317390595 -0.0987529768 C3 -0.0094750000 2 C6_0 C 0.7945503084 1.4563996588 0.0702658088 C3 -0.1201610000 2 H7_0 H 0.8202580106 1.3078480308 0.2351626775 H 0.1201610000 0 O0_0 O 0.7162339002 0.8954064011 -0.0337472563 O1 -0.3770620000 2 O1_0 O 0.6216613315 1.0807111376 -0.1848669336 O1 -0.3770620000 2 C5_0 C 0.7589628857 1.4673104381 -0.0509714615 C3 -0.1201610000 2 H4_0 H 0.6925688535 1.3357539626 -0.1920507280 H 0.1201610000 0 H6_0 H 0.8272112421 1.5609497986 0.1087293687 H 0.1201610000 0 H5_0 H 0.7597796911 1.5818376582 -0.1058656563 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1574 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.3332401593 _cell_length_b 8.4997163207 _cell_length_c 20.3902802761 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.2890168272 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2184899082 0.7301997777 -0.8584853251 S2 -0.0456008000 3 C8_0 C -0.1151658524 0.7842808993 -0.8976065574 C3 0.4517458000 2 C11_0 C -0.1983546334 0.8466372399 -0.7904382712 C3 0.0995224000 2 N0_0 N -0.0830288310 0.7356042428 -0.9581301930 N -0.5066723000 2 C9_0 C -0.0661550609 0.8897618090 -0.8581377018 C3 -0.4854364000 2 C1_0 C -0.2697502695 0.8540068631 -0.7358380663 C4 -0.1639421000 3 C10_0 C -0.1149084669 0.9239213499 -0.7975559888 C3 -0.1193350000 2 C2_0 C -0.1173041339 0.6294462117 -1.0018725940 C3 0.4659746000 2 H0_0 H -0.0196885045 0.7814835032 -0.9751181450 H 0.3325750000 0 C0_0 C 0.0221129413 0.9505825556 -0.8767511140 C2 0.5043514000 1 H1_0 H -0.3321035276 0.9202166489 -0.7497700239 H 0.0677642000 0 H2_0 H -0.2406236548 0.9128455396 -0.6931779158 H 0.0677642000 0 H3_0 H -0.2939079744 0.7367641235 -0.7202261101 H 0.0677642000 0 H8_0 H -0.0883919364 1.0035828155 -0.7607288619 H 0.1201610000 0 C3_0 C -0.0651914861 0.5943382175 -1.0613238575 C3 -0.3694294000 2 C7_0 C -0.2026346687 0.5484702162 -0.9916765189 C3 -0.1393062000 2 N2_0 N 0.0960148760 0.9986970226 -0.8927020259 N -0.4826460000 1 N1_0 N 0.0221786264 0.6684978056 -1.0782705287 N 0.6580224000 2 C4_0 C -0.0974461433 0.4816820206 -1.1057651264 C3 -0.0094750000 2 C6_0 C -0.2332382365 0.4385432475 -1.0362326428 C3 -0.1201610000 2 H7_0 H -0.2467072875 0.5702743695 -0.9483022527 H 0.1201610000 0 O0_0 O 0.0566525264 0.7657956063 -1.0386043303 O1 -0.3770620000 2 O1_0 O 0.0629731764 0.6355420711 -1.1312874312 O1 -0.3770620000 2 C5_0 C -0.1803656355 0.4030633993 -1.0934188009 C3 -0.1201610000 2 H4_0 H -0.0543827991 0.4585825082 -1.1495564199 H 0.1201610000 0 H6_0 H -0.2996733291 0.3793386497 -1.0266772157 H 0.1201610000 0 H5_0 H -0.2044793415 0.3144185374 -1.1274099047 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1575 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2078751970 _cell_length_b 9.0620973057 _cell_length_c 16.6309175043 _cell_angle_alpha 93.7884277040 _cell_angle_beta 83.2839365258 _cell_angle_gamma 75.6570429019 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7514027238 0.1890731936 0.9453789313 S2 -0.0456008000 3 C8_0 C 0.7822012210 0.1765313967 0.8402416441 C3 0.4517458000 2 C11_0 C 0.8082306831 0.3614695388 0.9546817866 C3 0.0995224000 2 N0_0 N 0.7533245608 0.0656376495 0.7877953960 N -0.5066723000 2 C9_0 C 0.8376718797 0.3025321699 0.8140433540 C3 -0.4854364000 2 C1_0 C 0.7974702538 0.4438274888 1.0364369545 C4 -0.1639421000 3 C10_0 C 0.8534260338 0.4050392541 0.8799682935 C3 -0.1193350000 2 C2_0 C 0.6941489598 -0.0606464175 0.8016701297 C3 0.4659746000 2 H0_0 H 0.7644249032 0.0818483424 0.7263707870 H 0.3325750000 0 C0_0 C 0.8691994293 0.3263529272 0.7314510613 C2 0.5043514000 1 H1_0 H 0.8626295398 0.3699869754 1.0788498999 H 0.0677642000 0 H2_0 H 0.6642724129 0.4904810103 1.0642152762 H 0.0677642000 0 H3_0 H 0.8528212827 0.5416232162 1.0307094922 H 0.0677642000 0 H8_0 H 0.8955500339 0.5079783691 0.8707909344 H 0.1201610000 0 C3_0 C 0.6458384275 -0.1438672652 0.7359473210 C3 -0.3694294000 2 C7_0 C 0.6760493167 -0.1146252061 0.8790901582 C3 -0.1393062000 2 N2_0 N 0.8937311700 0.3464364547 0.6626861531 N -0.4826460000 1 N1_0 N 0.6651215962 -0.1067459623 0.6533088096 N 0.6580224000 2 C4_0 C 0.5732966425 -0.2662935875 0.7504020381 C3 -0.0094750000 2 C6_0 C 0.6052870089 -0.2359494969 0.8917500264 C3 -0.1201610000 2 H7_0 H 0.7193634657 -0.0626834328 0.9305930333 H 0.1201610000 0 O0_0 O 0.7339563763 0.0003554579 0.6363729193 O1 -0.3770620000 2 O1_0 O 0.6143554726 -0.1801737781 0.5999012055 O1 -0.3770620000 2 C5_0 C 0.5502897986 -0.3110218169 0.8276849836 C3 -0.1201610000 2 H4_0 H 0.5365317470 -0.3233078142 0.6985514907 H 0.1201610000 0 H6_0 H 0.5932294235 -0.2717845337 0.9529312919 H 0.1201610000 0 H5_0 H 0.4918897557 -0.4045336933 0.8386716868 H 0.1201610000 0 N2_1 N 0.2775896167 0.1543662634 0.9104778739 N -0.4826460000 1 C0_1 C 0.2977947879 0.1804322891 0.8424499304 C2 0.5043514000 1 C9_1 C 0.3242007195 0.2093573156 0.7602788154 C3 -0.4854364000 2 C8_1 C 0.2822149614 0.1217377895 0.6966016502 C3 0.4517458000 2 C10_1 C 0.4024837130 0.3239394814 0.7315233651 C3 -0.1193350000 2 S0_1 S 0.3377330083 0.1853171431 0.6044985626 S2 -0.0456008000 3 N0_1 N 0.2128504207 0.0007218644 0.7091714293 N -0.5066723000 2 C11_1 C 0.4191730763 0.3250195893 0.6487803263 C3 0.0995224000 2 H8_1 H 0.4459671995 0.4010000796 0.7718311458 H 0.1201610000 0 C2_1 C 0.1679347294 -0.0992455262 0.6558352578 C3 0.4659746000 2 H0_1 H 0.1948043072 -0.0270705309 0.7685005062 H 0.3325750000 0 C1_1 C 0.4909961088 0.4256593812 0.5953471692 C4 -0.1639421000 3 C3_1 C 0.1068543547 -0.2243419451 0.6847541406 C3 -0.3694294000 2 C7_1 C 0.1765099029 -0.0856933890 0.5713683499 C3 -0.1393062000 2 H1_1 H 0.5990813691 0.4551939402 0.6193842302 H 0.0677642000 0 H2_1 H 0.3946477476 0.5316753551 0.5895162125 H 0.0677642000 0 H3_1 H 0.5373055546 0.3679768506 0.5338857255 H 0.0677642000 0 N1_1 N 0.0892690877 -0.2508046936 0.7689976315 N 0.6580224000 2 C4_1 C 0.0590582569 -0.3273948538 0.6308819470 C3 -0.0094750000 2 C6_1 C 0.1281714800 -0.1876436010 0.5195779353 C3 -0.1201610000 2 H7_1 H 0.2203315173 0.0066362426 0.5451121216 H 0.1201610000 0 O0_1 O 0.1261678731 -0.1599958388 0.8211454512 O1 -0.3770620000 2 O1_1 O 0.0358316094 -0.3619845050 0.7897554632 O1 -0.3770620000 2 C5_1 C 0.0694810519 -0.3097224388 0.5487734261 C3 -0.1201610000 2 H4_1 H 0.0140467368 -0.4204996536 0.6558012786 H 0.1201610000 0 H6_1 H 0.1363554894 -0.1726556014 0.4549839686 H 0.1201610000 0 H5_1 H 0.0319517436 -0.3880549118 0.5066109686 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1576 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 20.5949236057 _cell_length_b 15.1533256507 _cell_length_c 3.8633216922 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1591539912 0.8303151629 0.0687571231 S2 -0.0456008000 3 C8_0 C -0.1752463170 0.9352134954 -0.0854138365 C3 0.4517458000 2 C11_0 C -0.0760164207 0.8424565527 0.0114345310 C3 0.0995224000 2 N0_0 N -0.2349886980 0.9764082384 -0.0863779808 N -0.5066723000 2 C9_0 C -0.1175948847 0.9774597237 -0.1790913204 C3 -0.4854364000 2 C1_0 C -0.0306132913 0.7699749595 0.1073135672 C4 -0.1639421000 3 C10_0 C -0.0615295552 0.9239407481 -0.1216875759 C3 -0.1193350000 2 C2_0 C -0.2944958046 0.9438381324 -0.1796387449 C3 0.4659746000 2 H0_0 H -0.2368968308 1.0424431707 -0.0201506966 H 0.3325750000 0 C0_0 C -0.1176631349 1.0626962534 -0.3259715042 C2 0.5043514000 1 H1_0 H 0.0183947169 0.7854798454 0.0143620199 H 0.0677642000 0 H2_0 H -0.0462902479 0.7064496967 -0.0003422073 H 0.0677642000 0 H3_0 H -0.0283972702 0.7623871075 0.3897412367 H 0.0677642000 0 H8_0 H -0.0122915625 0.9445785363 -0.1835980303 H 0.1201610000 0 C3_0 C -0.3516140959 0.9968373582 -0.1420936168 C3 -0.3694294000 2 C7_0 C -0.3026305904 0.8583963327 -0.3196969803 C3 -0.1393062000 2 N2_0 N -0.1191454372 1.1328661080 -0.4528488213 N -0.4826460000 1 N1_0 N -0.3501084468 1.0830377898 0.0106185947 N 0.6580224000 2 C4_0 C -0.4125567718 0.9648948813 -0.2484579016 C3 -0.0094750000 2 C6_0 C -0.3629109795 0.8282870821 -0.4243047810 C3 -0.1201610000 2 H7_0 H -0.2603307410 0.8160132447 -0.3510910760 H 0.1201610000 0 O0_0 O -0.4024286618 1.1210603190 0.0757648682 O1 -0.3770620000 2 O1_0 O -0.2960866293 1.1187385611 0.0800284856 O1 -0.3770620000 2 C5_0 C -0.4184465574 0.8818284070 -0.3909458617 C3 -0.1201610000 2 H4_0 H -0.4543231341 1.0080679532 -0.2170040108 H 0.1201610000 0 H6_0 H -0.3669173186 0.7625044216 -0.5365429851 H 0.1201610000 0 H5_0 H -0.4657481236 0.8584184291 -0.4761570753 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1577 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.4858058009 _cell_length_b 8.5933109267 _cell_length_c 13.9446617736 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.3168852287 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0926389185 0.8083415678 0.0984696613 S2 -0.0456008000 3 C8_0 C -0.1279316842 0.6187784455 0.1356586637 C3 0.4517458000 2 C11_0 C -0.2548681193 0.8628207411 0.1171702440 C3 0.0995224000 2 N0_0 N -0.0424443935 0.4985609506 0.1383121899 N -0.5066723000 2 C9_0 C -0.2621618667 0.6012536432 0.1632751850 C3 -0.4854364000 2 C1_0 C -0.2936156320 1.0246534936 0.0967695824 C4 -0.1639421000 3 C10_0 C -0.3323974613 0.7405187386 0.1520519593 C3 -0.1193350000 2 C2_0 C 0.0898701338 0.4934295841 0.1239704201 C3 0.4659746000 2 H0_0 H -0.0819565226 0.3898420715 0.1565583815 H 0.3325750000 0 C0_0 C -0.3205452579 0.4622400650 0.2019721411 C2 0.5043514000 1 H1_0 H -0.2651791535 1.0536705553 0.0193118211 H 0.0677642000 0 H2_0 H -0.2496577020 1.1105984808 0.1393171886 H 0.0677642000 0 H3_0 H -0.3990526825 1.0355507996 0.1164329359 H 0.0677642000 0 H8_0 H -0.4369542593 0.7502097734 0.1728580410 H 0.1201610000 0 C3_0 C 0.1556333211 0.3469620622 0.1254602179 C3 -0.3694294000 2 C7_0 C 0.1683292783 0.6275930336 0.1071858815 C3 -0.1393062000 2 N2_0 N -0.3701411020 0.3475424461 0.2349245290 N -0.4826460000 1 N1_0 N 0.0884272044 0.2014546236 0.1411000888 N 0.6580224000 2 C4_0 C 0.2914299709 0.3400725212 0.1113493665 C3 -0.0094750000 2 C6_0 C 0.3019249516 0.6177320519 0.0933829207 C3 -0.1201610000 2 H7_0 H 0.1239596168 0.7421311676 0.1087191339 H 0.1201610000 0 O0_0 O 0.1508747144 0.0774489199 0.1320964217 O1 -0.3770620000 2 O1_0 O -0.0339630470 0.2015592148 0.1637547901 O1 -0.3770620000 2 C5_0 C 0.3647023907 0.4738538898 0.0956715669 C3 -0.1201610000 2 H4_0 H 0.3359300105 0.2262795327 0.1141036547 H 0.1201610000 0 H6_0 H 0.3581962791 0.7247562443 0.0829919558 H 0.1201610000 0 H5_0 H 0.4696151059 0.4672350609 0.0867165502 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1578 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.7432598403 _cell_length_b 3.8971124032 _cell_length_c 19.6090605830 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3986450314 0.4777653174 0.3285562791 S2 -0.0456008000 3 C8_0 C -0.2956446873 0.5583984006 0.3035347047 C3 0.4517458000 2 C11_0 C -0.3670991440 0.3079916218 0.4065117449 C3 0.0995224000 2 N0_0 N -0.2688123170 0.7044954370 0.2436071340 N -0.5066723000 2 C9_0 C -0.2384454371 0.4490896346 0.3540352864 C3 -0.4854364000 2 C1_0 C -0.4316961522 0.1898454880 0.4567960910 C4 -0.1639421000 3 C10_0 C -0.2804158888 0.3081295347 0.4121282262 C3 -0.1193350000 2 C2_0 C -0.3117561499 0.8412087512 0.1893687116 C3 0.4659746000 2 H0_0 H -0.2035923580 0.7279271688 0.2371740079 H 0.3325750000 0 C0_0 C -0.1499096140 0.4830699654 0.3465238940 C2 0.5043514000 1 H1_0 H -0.4799636367 0.0284556566 0.4321939733 H 0.0677642000 0 H2_0 H -0.4647012401 0.4076847519 0.4806609567 H 0.0677642000 0 H3_0 H -0.4005055407 0.0438781492 0.4974484484 H 0.0677642000 0 H8_0 H -0.2467277118 0.2108118672 0.4565284454 H 0.1201610000 0 C3_0 C -0.2652510763 0.9883499060 0.1335137182 C3 -0.3694294000 2 C7_0 C -0.4014102061 0.8498026093 0.1846492462 C3 -0.1393062000 2 N2_0 N -0.0766454585 0.5166147171 0.3384451713 N -0.4826460000 1 N1_0 N -0.1743697881 1.0137025974 0.1330101662 N 0.6580224000 2 C4_0 C -0.3079690048 1.1228833597 0.0764455283 C3 -0.0094750000 2 C6_0 C -0.4420604179 0.9851773896 0.1282444853 C3 -0.1201610000 2 H7_0 H -0.4403860104 0.7487042151 0.2257756758 H 0.1201610000 0 O0_0 O -0.1384546224 1.1644365286 0.0847930410 O1 -0.3770620000 2 O1_0 O -0.1319285824 0.8843781001 0.1816081603 O1 -0.3770620000 2 C5_0 C -0.3954887439 1.1199390291 0.0731843090 C3 -0.1201610000 2 H4_0 H -0.2693286107 1.2287523729 0.0355744269 H 0.1201610000 0 H6_0 H -0.5112406028 0.9873297789 0.1271745050 H 0.1201610000 0 H5_0 H -0.4279693039 1.2255021386 0.0288835599 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1579 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.3522690353 _cell_length_b 16.5041132249 _cell_length_c 19.6402415633 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9813947237 0.6976766196 0.6978901060 S2 -0.0456008000 3 C8_0 C 0.9130540989 0.5978787999 0.6903318127 C3 0.4517458000 2 C11_0 C 0.9842276220 0.6943288902 0.7862721312 C3 0.0995224000 2 N0_0 N 0.8777005534 0.5564237110 0.6309316700 N -0.5066723000 2 C9_0 C 0.9015489485 0.5624732094 0.7551238416 C3 -0.4854364000 2 C1_0 C 1.0176846199 0.7692342188 0.8265571241 C4 -0.1639421000 3 C10_0 C 0.9411406250 0.6182149363 0.8087750600 C3 -0.1193350000 2 C2_0 C 0.8192948499 0.5840560532 0.5687330268 C3 0.4659746000 2 H0_0 H 0.8707713281 0.4939140170 0.6339591968 H 0.3325750000 0 C0_0 C 0.8486562891 0.4813283604 0.7654032157 C2 0.5043514000 1 H1_0 H 1.0091267040 0.7551580555 0.8809831437 H 0.0677642000 0 H2_0 H 0.9168284357 0.8162852946 0.8145962407 H 0.0677642000 0 H3_0 H 1.1519015409 0.7956454627 0.8163207237 H 0.0677642000 0 H8_0 H 0.9305021795 0.6031448127 0.8625826102 H 0.1201610000 0 C3_0 C 0.7681670297 0.5284546936 0.5158692257 C3 -0.3694294000 2 C7_0 C 0.8037954368 0.6673307972 0.5530184387 C3 -0.1393062000 2 N2_0 N 0.8046431219 0.4138591229 0.7738099075 N -0.4826460000 1 N1_0 N 0.7732762457 0.4421600842 0.5244156029 N 0.6580224000 2 C4_0 C 0.7060790604 0.5569783019 0.4524893768 C3 -0.0094750000 2 C6_0 C 0.7390978465 0.6940639208 0.4908307867 C3 -0.1201610000 2 H7_0 H 0.8397387044 0.7123654547 0.5910468407 H 0.1201610000 0 O0_0 O 0.8179600403 0.4128301502 0.5815322868 O1 -0.3770620000 2 O1_0 O 0.7327983803 0.3975597468 0.4752566438 O1 -0.3770620000 2 C5_0 C 0.6895078518 0.6387385644 0.4397144524 C3 -0.1201610000 2 H4_0 H 0.6712626857 0.5123613002 0.4140158766 H 0.1201610000 0 H6_0 H 0.7281031134 0.7592207674 0.4823820857 H 0.1201610000 0 H5_0 H 0.6408744828 0.6591211790 0.3902772936 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1580 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4_1/a' _symmetry_Int_Tables_number 88 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -y,x+1/2,z+1/4 4 y+1/2,-x,z+3/4 5 -x,-y+1/2,-z+1/4 6 x+1/2,y,-z+3/4 7 y,-x,-z 8 -y+1/2,x+1/2,-z+1/2 9 x+1/2,y+1/2,z+1/2 10 -x,-y,z 11 -y+1/2,x,z+3/4 12 y,-x+1/2,z+1/4 13 -x+1/2,-y,-z+3/4 14 x,y+1/2,-z+1/4 15 y+1/2,-x+1/2,-z+1/2 16 -y,x,-z _cell_length_a 15.7171121909 _cell_length_b 15.7171121909 _cell_length_c 20.0347504995 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8602410649 -0.1727637594 0.1457533227 S2 -0.0456008000 3 C8_0 C -0.9542892842 -0.1271308766 0.1722749636 C3 0.4517458000 2 C11_0 C -0.8959592246 -0.1835833390 0.0641445408 C3 0.0995224000 2 N0_0 N -0.9750891442 -0.1084263592 0.2371504173 N -0.5066723000 2 C9_0 C -1.0108468417 -0.1191272063 0.1185503883 C3 -0.4854364000 2 C1_0 C -0.8386383199 -0.2236018687 0.0138472782 C4 -0.1639421000 3 C10_0 C -0.9766082357 -0.1518587386 0.0573864227 C3 -0.1193350000 2 C2_0 C -0.9240447749 -0.1060578457 0.2928560527 C3 0.4659746000 2 H0_0 H -1.0388492824 -0.1037978293 0.2492231700 H 0.3325750000 0 C0_0 C -1.0930242232 -0.0845863941 0.1263919454 C2 0.5043514000 1 H1_0 H -0.8714277129 -0.2295686993 -0.0341638362 H 0.0677642000 0 H2_0 H -0.8178527580 -0.2873010506 0.0296680644 H 0.0677642000 0 H3_0 H -0.7808025144 -0.1855596799 0.0060017587 H 0.0677642000 0 H8_0 H -1.0112568988 -0.1514144444 0.0103235749 H 0.1201610000 0 C3_0 C -0.9597115046 -0.1095171698 0.3585771199 C3 -0.3694294000 2 C7_0 C -0.8346915874 -0.0997677277 0.2884563739 C3 -0.1393062000 2 N2_0 N -1.1612739737 -0.0560770907 0.1341756379 N -0.4826460000 1 N1_0 N -1.0495218658 -0.1135707431 0.3700568073 N 0.6580224000 2 C4_0 C -0.9072708202 -0.1092660163 0.4154325275 C3 -0.0094750000 2 C6_0 C -0.7839999641 -0.1000813085 0.3449348988 C3 -0.1201610000 2 H7_0 H -0.8051520024 -0.0907335339 0.2398231916 H 0.1201610000 0 O0_0 O -1.0764170835 -0.1242338369 0.4278993508 O1 -0.3770620000 2 O1_0 O -1.0998865121 -0.1054596554 0.3210249059 O1 -0.3770620000 2 C5_0 C -0.8198877963 -0.1054089412 0.4090510332 C3 -0.1201610000 2 H4_0 H -0.9375696784 -0.1114461322 0.4641874581 H 0.1201610000 0 H6_0 H -0.7152776160 -0.0954369203 0.3393069433 H 0.1201610000 0 H5_0 H -0.7794859115 -0.1045380280 0.4532030859 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1581 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8857964670 _cell_length_b 8.4171449287 _cell_length_c 14.1186892594 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.6127381589 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7981993220 0.4448562402 0.6371473436 S2 -0.0456008000 3 C8_0 C -0.7966859257 0.3377874803 0.5332976103 C3 0.4517458000 2 C11_0 C -0.6374045045 0.5121070070 0.6674629177 C3 0.0995224000 2 N0_0 N -0.8992932024 0.2547130512 0.4645895745 N -0.5066723000 2 C9_0 C -0.6724765917 0.3512921199 0.5249267546 C3 -0.4854364000 2 C1_0 C -0.5744461898 0.6167484340 0.7575557124 C4 -0.1639421000 3 C10_0 C -0.5839509683 0.4516750212 0.6012204094 C3 -0.1193350000 2 C2_0 C -1.0186365068 0.2074958163 0.4663340658 C3 0.4659746000 2 H0_0 H -0.8865788955 0.2159881911 0.3990563635 H 0.3325750000 0 C0_0 C -0.6395768718 0.2688874516 0.4507674484 C2 0.5043514000 1 H1_0 H -0.4872262869 0.6743292195 0.7514615243 H 0.0677642000 0 H2_0 H -0.5456886150 0.5479228419 0.8286040809 H 0.0677642000 0 H3_0 H -0.6413912621 0.7115189512 0.7621918393 H 0.0677642000 0 H8_0 H -0.4835421714 0.4770244755 0.6067995968 H 0.1201610000 0 C3_0 C -1.1098853188 0.1210004191 0.3819866447 C3 -0.3694294000 2 C7_0 C -1.0592708590 0.2397702645 0.5487507651 C3 -0.1393062000 2 N2_0 N -0.6116813037 0.1975877882 0.3902910188 N -0.4826460000 1 N1_0 N -1.0825994684 0.0810126086 0.2930824156 N 0.6580224000 2 C4_0 C -1.2334351064 0.0729230475 0.3825350233 C3 -0.0094750000 2 C6_0 C -1.1818342942 0.1922690352 0.5468840023 C3 -0.1201610000 2 H7_0 H -0.9942847637 0.3025640203 0.6158581590 H 0.1201610000 0 O0_0 O -0.9708092628 0.1159971365 0.2897981253 O1 -0.3770620000 2 O1_0 O -1.1692228623 0.0135280409 0.2200639710 O1 -0.3770620000 2 C5_0 C -1.2706065767 0.1091189305 0.4634305444 C3 -0.1201610000 2 H4_0 H -1.2978437486 0.0066044174 0.3170011755 H 0.1201610000 0 H6_0 H -1.2092353732 0.2213428944 0.6116724293 H 0.1201610000 0 H5_0 H -1.3674287589 0.0745798189 0.4623142868 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1582 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 14.9346049900 _cell_length_b 3.8934480668 _cell_length_c 20.7864420207 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0759946700 0.2500318748 0.2053705423 S2 -0.0456008000 3 C8_0 C -0.1801133291 0.0770156287 0.1893981761 C3 0.4517458000 2 C11_0 C -0.0892152070 0.2076181158 0.2880802616 C3 0.0995224000 2 N0_0 N -0.2191518261 0.0229091610 0.1304914816 N -0.5066723000 2 C9_0 C -0.2228406013 -0.0150523253 0.2470267241 C3 -0.4854364000 2 C1_0 C -0.0176307018 0.3229100649 0.3329668061 C4 -0.1639421000 3 C10_0 C -0.1702483217 0.0623446589 0.3024349582 C3 -0.1193350000 2 C2_0 C -0.1908084188 0.0843106975 0.0690705846 C3 0.4659746000 2 H0_0 H -0.2827768191 -0.0850901180 0.1307531270 H 0.3325750000 0 C0_0 C -0.3075057077 -0.1735361322 0.2481366368 C2 0.5043514000 1 H1_0 H 0.0471123155 0.2075665300 0.3202767980 H 0.0677642000 0 H2_0 H -0.0356476478 0.2504350705 0.3822297298 H 0.0677642000 0 H3_0 H -0.0092526921 0.6028466230 0.3308397053 H 0.0677642000 0 H8_0 H -0.1915939538 0.0088730149 0.3514711092 H 0.1201610000 0 C3_0 C -0.2470897839 -0.0060720919 0.0156279015 C3 -0.3694294000 2 C7_0 C -0.1069208391 0.2335704579 0.0542114932 C3 -0.1393062000 2 N2_0 N -0.3775957978 -0.3086827854 0.2477290449 N -0.4826460000 1 N1_0 N -0.3315809084 -0.1752349174 0.0233608443 N 0.6580224000 2 C4_0 C -0.2198553327 0.0626153542 -0.0478135824 C3 -0.0094750000 2 C6_0 C -0.0812959768 0.2961358482 -0.0086319089 C3 -0.1201610000 2 H7_0 H -0.0606646327 0.3008850049 0.0925733018 H 0.1201610000 0 O0_0 O -0.3613490868 -0.2332914910 0.0794395638 O1 -0.3770620000 2 O1_0 O -0.3742803948 -0.2661910456 -0.0254133580 O1 -0.3770620000 2 C5_0 C -0.1381749453 0.2143885462 -0.0603169296 C3 -0.1201610000 2 H4_0 H -0.2653620535 -0.0087799069 -0.0863970767 H 0.1201610000 0 H6_0 H -0.0160833932 0.4127184245 -0.0175063225 H 0.1201610000 0 H5_0 H -0.1182528754 0.2672823843 -0.1096866026 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1583 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 10.5438950439 _cell_length_b 8.3439106938 _cell_length_c 14.1497584011 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.2755403023 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1982433256 0.1976522527 0.5289896750 S2 -0.0456008000 3 C8_0 C -0.1221616307 0.3747005989 0.5703414015 C3 0.4517458000 2 C11_0 C -0.3412781470 0.2936543087 0.4745208028 C3 0.0995224000 2 N0_0 N 0.0019727711 0.3931814954 0.6230548777 N -0.5066723000 2 C9_0 C -0.2060007918 0.5051041721 0.5411674484 C3 -0.4854364000 2 C1_0 C -0.4553696587 0.1970409236 0.4250535891 C4 -0.1639421000 3 C10_0 C -0.3300368265 0.4562053444 0.4867081130 C3 -0.1193350000 2 C2_0 C 0.0963039600 0.2845930956 0.6619462982 C3 0.4659746000 2 H0_0 H 0.0338231166 0.5098261340 0.6391319311 H 0.3325750000 0 C0_0 C -0.1677017530 0.6650473110 0.5633091659 C2 0.5043514000 1 H1_0 H -0.5223204981 0.2719607628 0.3734412636 H 0.0677642000 0 H2_0 H -0.5091104560 0.1469628993 0.4770497704 H 0.0677642000 0 H3_0 H -0.4250098995 0.0958826022 0.3852789840 H 0.0677642000 0 H8_0 H -0.4075475629 0.5397810040 0.4571469207 H 0.1201610000 0 C3_0 C 0.2213354976 0.3402087581 0.7123480118 C3 -0.3694294000 2 C7_0 C 0.0777038497 0.1169213950 0.6562357113 C3 -0.1393062000 2 N2_0 N -0.1321458434 0.7966347423 0.5818328464 N -0.4826460000 1 N1_0 N 0.2523369040 0.5071059720 0.7262816757 N 0.6580224000 2 C4_0 C 0.3199034878 0.2312674572 0.7524317606 C3 -0.0094750000 2 C6_0 C 0.1753286825 0.0117592688 0.6974257478 C3 -0.1201610000 2 H7_0 H -0.0150064969 0.0657844434 0.6204988588 H 0.1201610000 0 O0_0 O 0.1648008530 0.6106119982 0.6964332885 O1 -0.3770620000 2 O1_0 O 0.3640521339 0.5474719584 0.7674172468 O1 -0.3770620000 2 C5_0 C 0.2977742384 0.0682148508 0.7453306396 C3 -0.1201610000 2 H4_0 H 0.4120274962 0.2808480719 0.7905419328 H 0.1201610000 0 H6_0 H 0.1560317632 -0.1165755250 0.6934297557 H 0.1201610000 0 H5_0 H 0.3730642523 -0.0160494043 0.7783668622 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1584 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 11.6122362759 _cell_length_b 13.0118945055 _cell_length_c 16.0946422217 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5010927056 0.8490896589 0.8372493626 S2 -0.0456008000 3 C8_0 C 0.4585464565 0.8688977356 0.9387368475 C3 0.4517458000 2 C11_0 C 0.6245030749 0.7821767690 0.8663551604 C3 0.0995224000 2 N0_0 N 0.3631132996 0.9206836786 0.9664065091 N -0.5066723000 2 C9_0 C 0.5383761512 0.8239697045 0.9935150427 C3 -0.4854364000 2 C1_0 C 0.7043694837 0.7416404566 0.8016476673 C4 -0.1639421000 3 C10_0 C 0.6317445991 0.7752153865 0.9510987043 C3 -0.1193350000 2 C2_0 C 0.2752877384 0.9698412561 0.9255428610 C3 0.4659746000 2 H0_0 H 0.3534471555 0.9275355096 1.0303741585 H 0.3325750000 0 C0_0 C 0.5249463583 0.8298774992 1.0804001229 C2 0.5043514000 1 H1_0 H 0.7181350088 0.7978528758 0.7517988091 H 0.0677642000 0 H2_0 H 0.6701849043 0.6717661445 0.7722587466 H 0.0677642000 0 H3_0 H 0.7881976311 0.7235726940 0.8293333589 H 0.0677642000 0 H8_0 H 0.7027334829 0.7377196133 0.9831875070 H 0.1201610000 0 C3_0 C 0.1883966002 1.0235574984 0.9718635110 C3 -0.3694294000 2 C7_0 C 0.2651258441 0.9721074948 0.8381610174 C3 -0.1393062000 2 N2_0 N 0.5104449588 0.8379804334 1.1521701900 N -0.4826460000 1 N1_0 N 0.1901262076 1.0307216934 1.0607999442 N 0.6580224000 2 C4_0 C 0.0969930712 1.0734337560 0.9311838030 C3 -0.0094750000 2 C6_0 C 0.1739068175 1.0211903301 0.7994715224 C3 -0.1201610000 2 H7_0 H 0.3302321558 0.9357927926 0.7994713922 H 0.1201610000 0 O0_0 O 0.2650797265 0.9794874147 1.1008777268 O1 -0.3770620000 2 O1_0 O 0.1192204305 1.0863290966 1.0971530310 O1 -0.3770620000 2 C5_0 C 0.0884881321 1.0716452393 0.8456437965 C3 -0.1201610000 2 H4_0 H 0.0337285486 1.1128269676 0.9694764957 H 0.1201610000 0 H6_0 H 0.1700090504 1.0206497097 0.7319015114 H 0.1201610000 0 H5_0 H 0.0173159569 1.1090039055 0.8138039853 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1585 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.3158537188 _cell_length_b 12.1371563537 _cell_length_c 14.9027024364 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.2791966611 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6028492983 0.0135694375 -0.8147512371 S2 -0.0456008000 3 C8_0 C -0.6244043283 0.0975372012 -0.8996535140 C3 0.4517458000 2 C11_0 C -0.6070387590 -0.1062738113 -0.8775573699 C3 0.0995224000 2 N0_0 N -0.6240501528 0.2103530663 -0.9018431142 N -0.5066723000 2 C9_0 C -0.6355919893 0.0333700454 -0.9738654855 C3 -0.4854364000 2 C1_0 C -0.5917558970 -0.2162863210 -0.8402513266 C4 -0.1639421000 3 C10_0 C -0.6251523897 -0.0817983955 -0.9600380563 C3 -0.1193350000 2 C2_0 C -0.6253755914 0.2879423036 -0.8347144707 C3 0.4659746000 2 H0_0 H -0.6222171903 0.2471888458 -0.9651940110 H 0.3325750000 0 C0_0 C -0.6515650995 0.0815414201 -1.0534884353 C2 0.5043514000 1 H1_0 H -0.6003944630 -0.2802411073 -0.8889889690 H 0.0677642000 0 H2_0 H -0.6445674250 -0.2305026022 -0.7693036552 H 0.0677642000 0 H3_0 H -0.5173261491 -0.2238967603 -0.8345799359 H 0.0677642000 0 H8_0 H -0.6309304310 -0.1442029412 -1.0103980818 H 0.1201610000 0 C3_0 C -0.6199510575 0.4028109392 -0.8585777450 C3 -0.3694294000 2 C7_0 C -0.6337319464 0.2611136673 -0.7401394154 C3 -0.1393062000 2 N2_0 N -0.6638525436 0.1255760549 -1.1187716478 N -0.4826460000 1 N1_0 N -0.6139905406 0.4417008666 -0.9511907607 N 0.6580224000 2 C4_0 C -0.6212996830 0.4832139205 -0.7904246437 C3 -0.0094750000 2 C6_0 C -0.6345276968 0.3421519064 -0.6744347335 C3 -0.1201610000 2 H7_0 H -0.6413865105 0.1752865981 -0.7178749833 H 0.1201610000 0 O0_0 O -0.6159160462 0.5428607541 -0.9656667022 O1 -0.3770620000 2 O1_0 O -0.6073065096 0.3729635932 -1.0170153848 O1 -0.3770620000 2 C5_0 C -0.6274561722 0.4541337690 -0.6991165986 C3 -0.1201610000 2 H4_0 H -0.6162714587 0.5688851283 -0.8123961306 H 0.1201610000 0 H6_0 H -0.6407076390 0.3191304850 -0.6020205866 H 0.1201610000 0 H5_0 H -0.6267502349 0.5165954361 -0.6468768094 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1586 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 43.5708909928 _cell_length_b 13.6368040757 _cell_length_c 8.1817601502 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4152162520 0.3303639950 0.3818733071 S2 -0.0456008000 3 C8_0 C 0.4046526472 0.3180645985 0.1792469360 C3 0.4517458000 2 C11_0 C 0.4542376707 0.3261313199 0.3361463998 C3 0.0995224000 2 N0_0 N 0.3754891419 0.3161132297 0.1162079920 N -0.5066723000 2 C9_0 C 0.4308228550 0.3115817659 0.0798365182 C3 -0.4854364000 2 C1_0 C 0.4779084311 0.3365267429 0.4666040038 C4 -0.1639421000 3 C10_0 C 0.4586272822 0.3153855519 0.1715431622 C3 -0.1193350000 2 C2_0 C 0.3471552591 0.3170961151 0.1891328408 C3 0.4659746000 2 H0_0 H 0.3735531016 0.3124872618 -0.0101263914 H 0.3325750000 0 C0_0 C 0.4292295904 0.3082846663 -0.0918580152 C2 0.5043514000 1 H1_0 H 0.4777668477 0.4106440579 0.5196273008 H 0.0677642000 0 H2_0 H 0.5007620770 0.3232839178 0.4146486907 H 0.0677642000 0 H3_0 H 0.4739287094 0.2849182131 0.5673710468 H 0.0677642000 0 H8_0 H 0.4811587895 0.3100325281 0.1153033576 H 0.1201610000 0 C3_0 C 0.3198777228 0.3160345828 0.0905701500 C3 -0.3694294000 2 C7_0 C 0.3430077827 0.3191748553 0.3604130136 C3 -0.1393062000 2 N2_0 N 0.4274357165 0.3088485274 -0.2347391219 N -0.4826460000 1 N1_0 N 0.3206669547 0.3147468183 -0.0841086733 N 0.6580224000 2 C4_0 C 0.2906736573 0.3171546709 0.1635964509 C3 -0.0094750000 2 C6_0 C 0.3141156006 0.3201596994 0.4298603679 C3 -0.1201610000 2 H7_0 H 0.3627678569 0.3201698287 0.4414909747 H 0.1201610000 0 O0_0 O 0.3462850338 0.3143133130 -0.1575307395 O1 -0.3770620000 2 O1_0 O 0.2960354696 0.3145946233 -0.1619329521 O1 -0.3770620000 2 C5_0 C 0.2876749316 0.3189016008 0.3314830512 C3 -0.1201610000 2 H4_0 H 0.2708193823 0.3169634758 0.0829937521 H 0.1201610000 0 H6_0 H 0.3120925061 0.3214322019 0.5626215124 H 0.1201610000 0 H5_0 H 0.2650010874 0.3188977545 0.3872617879 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1587 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.2180420746 _cell_length_b 9.0425257281 _cell_length_c 37.8893688202 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.3073003121 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6129690844 1.2096813599 -0.6100343992 S2 -0.0456008000 3 C8_0 C 0.5864741308 1.3951815072 -0.6028533315 C3 0.4517458000 2 C11_0 C 0.5528357028 1.1586050191 -0.5679912955 C3 0.0995224000 2 N0_0 N 0.6181929019 1.5109596983 -0.6251678087 N -0.5066723000 2 C9_0 C 0.5313815066 1.4149040373 -0.5688191710 C3 -0.4854364000 2 C1_0 C 0.5501591599 1.0010947259 -0.5564142084 C4 -0.1639421000 3 C10_0 C 0.5136439155 1.2795437717 -0.5494018419 C3 -0.1193350000 2 C2_0 C 0.6730182357 1.5143775907 -0.6586160687 C3 0.4659746000 2 H0_0 H 0.6052213734 1.6165551060 -0.6149250529 H 0.3325750000 0 C0_0 C 0.4995559093 1.5533667008 -0.5545504803 C2 0.5043514000 1 H1_0 H 0.5242114966 0.9272700768 -0.5756102199 H 0.0677642000 0 H2_0 H 0.5023694377 0.9892646908 -0.5306703065 H 0.0677642000 0 H3_0 H 0.6215266636 0.9609606488 -0.5535490927 H 0.0677642000 0 H8_0 H 0.4750695004 1.2739900464 -0.5220728876 H 0.1201610000 0 C3_0 C 0.7079231705 1.6520564694 -0.6745948240 C3 -0.3694294000 2 C7_0 C 0.6972217312 1.3854974925 -0.6791997587 C3 -0.1393062000 2 N2_0 N 0.4726009576 1.6669104713 -0.5417525747 N -0.4826460000 1 N1_0 N 0.6849794753 1.7925585539 -0.6576333894 N 0.6580224000 2 C4_0 C 0.7662806403 1.6550646789 -0.7084218047 C3 -0.0094750000 2 C6_0 C 0.7536675340 1.3914694309 -0.7126527974 C3 -0.1201610000 2 H7_0 H 0.6684051035 1.2789991985 -0.6695138541 H 0.1201610000 0 O0_0 O 0.7126991256 1.9085386955 -0.6738111278 O1 -0.3770620000 2 O1_0 O 0.6358971376 1.7956376566 -0.6264272540 O1 -0.3770620000 2 C5_0 C 0.7895372433 1.5264469562 -0.7275500340 C3 -0.1201610000 2 H4_0 H 0.7929616530 1.7616846835 -0.7189366608 H 0.1201610000 0 H6_0 H 0.7698029333 1.2884653033 -0.7273537709 H 0.1201610000 0 H5_0 H 0.8349586116 1.5314576170 -0.7536797488 H 0.1201610000 0 H0_1 H 0.3982915552 1.1123327803 -0.6332999606 H 0.3325750000 0 N0_1 N 0.3830530974 1.0066533536 -0.6233724281 N -0.5066723000 2 C2_1 C 0.3280727245 1.0107399550 -0.5899734535 C3 0.4659746000 2 C8_1 C 0.4152001794 0.8911965359 -0.6456825322 C3 0.4517458000 2 C3_1 C 0.2967292221 1.1495583032 -0.5737015108 C3 -0.3694294000 2 C7_1 C 0.2998109264 0.8819680763 -0.5698350541 C3 -0.1393062000 2 S0_1 S 0.3867772006 0.7058498954 -0.6394784772 S2 -0.0456008000 3 C9_1 C 0.4739498054 0.9119948594 -0.6789277321 C3 -0.4854364000 2 N1_1 N 0.3217657242 1.2895559788 -0.5906021800 N 0.6580224000 2 C4_1 C 0.2394559777 1.1543312157 -0.5396809294 C3 -0.0094750000 2 C6_1 C 0.2430373907 0.8895874567 -0.5364598003 C3 -0.1201610000 2 H7_1 H 0.3243408133 0.7740022631 -0.5801044451 H 0.1201610000 0 C11_1 C 0.4515303079 0.6559176742 -0.6808743535 C3 0.0995224000 2 C0_1 C 0.5074930935 1.0512060072 -0.6921055165 C2 0.5043514000 1 C10_1 C 0.4939747640 0.7772343752 -0.6983732221 C3 -0.1193350000 2 O0_1 O 0.2954040025 1.4061996573 -0.5744348994 O1 -0.3770620000 2 O1_1 O 0.3708270958 1.2916551098 -0.6218166026 O1 -0.3770620000 2 C5_1 C 0.2124054627 1.0260656066 -0.5209607820 C3 -0.1201610000 2 H4_1 H 0.2170573926 1.2624264343 -0.5288454271 H 0.1201610000 0 H6_1 H 0.2211760942 0.7872117724 -0.5223000706 H 0.1201610000 0 C1_1 C 0.4546667243 0.4991124773 -0.6929763307 C4 -0.1639421000 3 N2_1 N 0.5355767142 1.1660080099 -0.7037390616 N -0.4826460000 1 H8_1 H 0.5393098611 0.7716131891 -0.7245191531 H 0.1201610000 0 H5_1 H 0.1679351146 1.0300919796 -0.4946304515 H 0.1201610000 0 H1_1 H 0.4757244282 0.4233573796 -0.6731264996 H 0.0677642000 0 H2_1 H 0.5062744281 0.4867257164 -0.7177818816 H 0.0677642000 0 H3_1 H 0.3843515932 0.4615891028 -0.6978076915 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1588 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 5.1525266859 _cell_length_b 21.9198267130 _cell_length_c 5.5947129277 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.3272365551 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2154225252 0.0150863103 0.8549412860 S2 -0.0456008000 3 C8_0 C -0.4151243522 -0.0274991682 0.7053228904 C3 0.4517458000 2 C11_0 C -0.2550353365 0.0810932341 0.6944893507 C3 0.0995224000 2 N0_0 N -0.4752541349 -0.0881722327 0.7370626467 N -0.5066723000 2 C9_0 C -0.5118240163 0.0094078597 0.5374459991 C3 -0.4854364000 2 C1_0 C -0.1147305102 0.1380798901 0.7403327369 C4 -0.1639421000 3 C10_0 C -0.4173762100 0.0708270797 0.5329834280 C3 -0.1193350000 2 C2_0 C -0.3890544962 -0.1317866390 0.8784292995 C3 0.4659746000 2 H0_0 H -0.6019698772 -0.1064021849 0.6338121646 H 0.3325750000 0 C0_0 C -0.6828128927 -0.0133126431 0.3917498828 C2 0.5043514000 1 H1_0 H 0.1016372030 0.1315390288 0.7000545642 H 0.0677642000 0 H2_0 H -0.1699878205 0.1532065490 0.9315212293 H 0.0677642000 0 H3_0 H -0.1633095903 0.1746929295 0.6228614556 H 0.0677642000 0 H8_0 H -0.4667263903 0.1058099567 0.4114228939 H 0.1201610000 0 C3_0 C -0.4665177580 -0.1944524521 0.8650603509 C3 -0.3694294000 2 C7_0 C -0.2192962944 -0.1183761911 1.0403265421 C3 -0.1393062000 2 N2_0 N -0.8261816403 -0.0336092215 0.2742421025 N -0.4826460000 1 N1_0 N -0.6360533955 -0.2149008946 0.7075612262 N 0.6580224000 2 C4_0 C -0.3755035224 -0.2392770532 1.0083947276 C3 -0.0094750000 2 C6_0 C -0.1337511897 -0.1630907231 1.1805049561 C3 -0.1201610000 2 H7_0 H -0.1495635227 -0.0722657269 1.0604059125 H 0.1201610000 0 O0_0 O -0.7368645580 -0.1760048716 0.5857787735 O1 -0.3770620000 2 O1_0 O -0.6816842320 -0.2705842528 0.6926441832 O1 -0.3770620000 2 C5_0 C -0.2121625832 -0.2240543577 1.1664311970 C3 -0.1201610000 2 H4_0 H -0.4395684944 -0.2859792680 0.9906272246 H 0.1201610000 0 H6_0 H -0.0031425969 -0.1503123348 1.3027350263 H 0.1201610000 0 H5_0 H -0.1455330489 -0.2586378429 1.2796248050 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1589 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 11.5833603037 _cell_length_b 4.0592084782 _cell_length_c 15.8846828769 _cell_angle_alpha 90.0000000000 _cell_angle_beta 124.7510643700 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4089452581 0.3937822770 0.4692052517 S2 -0.0456008000 3 C8_0 C -0.3727594514 0.4573842090 0.3788393299 C3 0.4517458000 2 C11_0 C -0.5707558217 0.5916077658 0.3956320478 C3 0.0995224000 2 N0_0 N -0.2561234978 0.3593624165 0.3833641360 N -0.5066723000 2 C9_0 C -0.4829836295 0.6329935225 0.2948686493 C3 -0.4854364000 2 C1_0 C -0.6621817884 0.6296868643 0.4328970640 C4 -0.1639421000 3 C10_0 C -0.5942823291 0.7046760824 0.3058720195 C3 -0.1193350000 2 C2_0 C -0.1397856869 0.1827569857 0.4545058872 C3 0.4659746000 2 H0_0 H -0.2518705603 0.4244309880 0.3218702470 H 0.3325750000 0 C0_0 C -0.4786264909 0.7395083937 0.2122843952 C2 0.5043514000 1 H1_0 H -0.6064152559 0.7587813886 0.5069510651 H 0.0677642000 0 H2_0 H -0.6975790643 0.3908952533 0.4430257990 H 0.0677642000 0 H3_0 H -0.7557604923 0.7723553862 0.3768326412 H 0.0677642000 0 H8_0 H -0.6876605231 0.8427727355 0.2493550794 H 0.1201610000 0 C3_0 C -0.0320163219 0.1161993900 0.4384079100 C3 -0.3694294000 2 C7_0 C -0.1179390104 0.0582789292 0.5457586274 C3 -0.1393062000 2 N2_0 N -0.4721654740 0.8339911751 0.1453693314 N -0.4826460000 1 N1_0 N -0.0383727147 0.2351544044 0.3509462694 N 0.6580224000 2 C4_0 C 0.0882575949 -0.0653529882 0.5105455104 C3 -0.0094750000 2 C6_0 C 0.0007809259 -0.1214414554 0.6155089057 C3 -0.1201610000 2 H7_0 H -0.1953383440 0.1028046954 0.5626070834 H 0.1201610000 0 O0_0 O -0.1434095817 0.4032777124 0.2833789271 O1 -0.3770620000 2 O1_0 O 0.0611351834 0.1738858280 0.3435263624 O1 -0.3770620000 2 C5_0 C 0.1050189779 -0.1848633727 0.5982545155 C3 -0.1201610000 2 H4_0 H 0.1668962205 -0.1078026428 0.4947892546 H 0.1201610000 0 H6_0 H 0.0126525483 -0.2116512419 0.6847266950 H 0.1201610000 0 H5_0 H 0.1976438600 -0.3290378882 0.6530474414 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1590 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.0205976741 _cell_length_b 7.2504113511 _cell_length_c 22.8949650791 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.6679252388 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6537388128 1.4821749562 -0.4303942811 S2 -0.0456008000 3 C8_0 C 0.5846194296 1.3588749368 -0.4694041738 C3 0.4517458000 2 C11_0 C 0.5856039237 1.4404427575 -0.3629180336 C3 0.0995224000 2 N0_0 N 0.5958779984 1.3306095737 -0.5292116371 N -0.5066723000 2 C9_0 C 0.5101296736 1.2892208523 -0.4305600925 C3 -0.4854364000 2 C1_0 C 0.6109569751 1.5191878620 -0.3076350457 C4 -0.1639421000 3 C10_0 C 0.5124217144 1.3355171992 -0.3702035606 C3 -0.1193350000 2 C2_0 C 0.6644265645 1.3718610129 -0.5741712249 C3 0.4659746000 2 H0_0 H 0.5454169343 1.2565722140 -0.5446859026 H 0.3325750000 0 C0_0 C 0.4403198124 1.1905848751 -0.4508236230 C2 0.5043514000 1 H1_0 H 0.5849700757 1.6601373939 -0.2990630933 H 0.0677642000 0 H2_0 H 0.6845167031 1.5236081014 -0.3097787257 H 0.0677642000 0 H3_0 H 0.5832376018 1.4337241190 -0.2694244768 H 0.0677642000 0 H8_0 H 0.4614624539 1.2888466935 -0.3338981575 H 0.1201610000 0 C3_0 C 0.6596519362 1.3119613538 -0.6334222593 C3 -0.3694294000 2 C7_0 C 0.7424732938 1.4708456285 -0.5658211542 C3 -0.1393062000 2 N2_0 N 0.3822176503 1.1132979795 -0.4692487065 N -0.4826460000 1 N1_0 N 0.5858467303 1.2063164960 -0.6479138672 N 0.6580224000 2 C4_0 C 0.7291773607 1.3548074516 -0.6804619066 C3 -0.0094750000 2 C6_0 C 0.8099745107 1.5108531904 -0.6126858770 C3 -0.1201610000 2 H7_0 H 0.7517418523 1.5168894146 -0.5220021370 H 0.1201610000 0 O0_0 O 0.5171967100 1.1793366342 -0.6086611561 O1 -0.3770620000 2 O1_0 O 0.5895751269 1.1430835359 -0.6989885387 O1 -0.3770620000 2 C5_0 C 0.8036299796 1.4547383267 -0.6707044876 C3 -0.1201610000 2 H4_0 H 0.7220683119 1.3055596641 -0.7243487715 H 0.1201610000 0 H6_0 H 0.8696458937 1.5847243403 -0.6040376064 H 0.1201610000 0 H5_0 H 0.8569667149 1.4881002085 -0.7073504305 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1591 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 26.8429945268 _cell_length_b 4.1342166396 _cell_length_c 28.1869139117 _cell_angle_alpha 90.0000000000 _cell_angle_beta 50.7474359875 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0728041738 0.4824972312 -0.3892408489 S2 -0.0456008000 3 C8_0 C 0.0024642195 0.6621933445 -0.3653707575 C3 0.4517458000 2 C11_0 C 0.1036009521 0.4617725727 -0.4646829268 C3 0.0995224000 2 N0_0 N -0.0431068550 0.7473601245 -0.3040605707 N -0.5066723000 2 C9_0 C 0.0026646365 0.7017403078 -0.4147766557 C3 -0.4854364000 2 C1_0 C 0.1687420705 0.3221177177 -0.5127548635 C4 -0.1639421000 3 C10_0 C 0.0607198054 0.5849914577 -0.4711067200 C3 -0.1193350000 2 C2_0 C -0.1063019058 0.6527528724 -0.2648314511 C3 0.4659746000 2 H0_0 H -0.0279211258 0.8573265876 -0.2824419746 H 0.3325750000 0 C0_0 C -0.0472941142 0.8499367859 -0.4107422385 C2 0.5043514000 1 H1_0 H 0.1730215047 0.0776226991 -0.5003678301 H 0.0677642000 0 H2_0 H 0.2073665118 0.4686046909 -0.5202233106 H 0.0677642000 0 H3_0 H 0.1771873248 0.3067725007 -0.5561722157 H 0.0677642000 0 H8_0 H 0.0702714292 0.5998601516 -0.5147566182 H 0.1201610000 0 C3_0 C -0.1485752735 0.7411378835 -0.2014311647 C3 -0.3694294000 2 C7_0 C -0.1328351393 0.4595457182 -0.2852416588 C3 -0.1393062000 2 N2_0 N -0.0886395662 0.9719338235 -0.4076677717 N -0.4826460000 1 N1_0 N -0.1274218589 0.9275494322 -0.1742907495 N 0.6580224000 2 C4_0 C -0.2136475632 0.6473217539 -0.1625812484 C3 -0.0094750000 2 C6_0 C -0.1966455371 0.3670871651 -0.2461634082 C3 -0.1201610000 2 H7_0 H -0.1021441175 0.3782812048 -0.3325613904 H 0.1201610000 0 O0_0 O -0.0685159363 1.0032942389 -0.2068952378 O1 -0.3770620000 2 O1_0 O -0.1669032580 1.0096437802 -0.1194822677 O1 -0.3770620000 2 C5_0 C -0.2382486552 0.4632272648 -0.1843250682 C3 -0.1201610000 2 H4_0 H -0.2434103471 0.7242314694 -0.1150418095 H 0.1201610000 0 H6_0 H -0.2144505416 0.2156813780 -0.2642033806 H 0.1201610000 0 H5_0 H -0.2889213051 0.3953399514 -0.1541442131 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1592 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9283307979 _cell_length_b 8.0223757748 _cell_length_c 37.8178916752 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6193666192 0.4320085603 0.9060613078 S2 -0.0456008000 3 C8_0 C 0.7506171546 0.2292462272 0.8988830736 C3 0.4517458000 2 C11_0 C 0.7720393211 0.4327972784 0.9492652171 C3 0.0995224000 2 N0_0 N 0.6914184023 0.1319111887 0.8697284503 N -0.5066723000 2 C9_0 C 0.9184827390 0.1670673320 0.9288800510 C3 -0.4854364000 2 C1_0 C 0.7291849922 0.5826556241 0.9720945450 C4 -0.1639421000 3 C10_0 C 0.9248966835 0.2841993610 0.9572829723 C3 -0.1193350000 2 C2_0 C 0.5326965141 0.1641007431 0.8382472080 C3 0.4659746000 2 H0_0 H 0.7493374560 0.0061776462 0.8722142798 H 0.3325750000 0 C0_0 C 1.0681973688 0.0076348429 0.9294105429 C2 0.5043514000 1 H1_0 H 0.8519754086 0.6925644586 0.9603338013 H 0.0677642000 0 H2_0 H 0.8429361846 0.5593764324 0.9981356814 H 0.0677642000 0 H3_0 H 0.4595383633 0.6140690536 0.9758857158 H 0.0677642000 0 H8_0 H 1.0447875452 0.2588343228 0.9826541108 H 0.1201610000 0 C3_0 C 0.4487302544 0.0292232981 0.8149235607 C3 -0.3694294000 2 C7_0 C 0.4437539347 0.3262958816 0.8269291958 C3 -0.1393062000 2 N2_0 N 1.1978250513 -0.1239586345 0.9287147465 N -0.4826460000 1 N1_0 N 0.5194387125 -0.1420858369 0.8233176987 N 0.6580224000 2 C4_0 C 0.2903947700 0.0596270194 0.7822809867 C3 -0.0094750000 2 C6_0 C 0.2836631951 0.3527279330 0.7947915549 C3 -0.1201610000 2 H7_0 H 0.5093577059 0.4344211083 0.8429204164 H 0.1201610000 0 O0_0 O 0.7011068282 -0.1762442062 0.8499492069 O1 -0.3770620000 2 O1_0 O 0.4010665160 -0.2535950961 0.8039022512 O1 -0.3770620000 2 C5_0 C 0.2072842709 0.2196037937 0.7720194055 C3 -0.1201610000 2 H4_0 H 0.2401760157 -0.0467625048 0.7652958285 H 0.1201610000 0 H6_0 H 0.2237357797 0.4805235319 0.7873853380 H 0.1201610000 0 H5_0 H 0.0869216325 0.2404486702 0.7464787756 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1593 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.7143549805 _cell_length_b 9.1696563215 _cell_length_c 15.1672025132 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.4554917401 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0902207282 0.5554365272 -0.5534604230 S2 -0.0456008000 3 C8_0 C 0.1085169182 0.5329535389 -0.4395951107 C3 0.4517458000 2 C11_0 C 0.0529721065 0.7290373657 -0.5442613164 C3 0.0995224000 2 N0_0 N 0.1386850828 0.4121653510 -0.3948130018 N -0.5066723000 2 C9_0 C 0.0873922459 0.6592142794 -0.3962841877 C3 -0.4854364000 2 C1_0 C 0.0256681387 0.8147455904 -0.6257503396 C4 -0.1639421000 3 C10_0 C 0.0551703208 0.7681817548 -0.4569913059 C3 -0.1193350000 2 C2_0 C 0.1571705196 0.2766484688 -0.4236447375 C3 0.4659746000 2 H0_0 H 0.1490503344 0.4200438462 -0.3261658736 H 0.3325750000 0 C0_0 C 0.0973411459 0.6754092854 -0.3031386427 C2 0.5043514000 1 H1_0 H -0.0065068117 0.9099914499 -0.6076955086 H 0.0677642000 0 H2_0 H -0.0119915586 0.7500717928 -0.6740990718 H 0.0677642000 0 H3_0 H 0.0733674810 0.8536840179 -0.6591825751 H 0.0677642000 0 H8_0 H 0.0344961645 0.8722032215 -0.4354888609 H 0.1201610000 0 C3_0 C 0.1866903183 0.1664313339 -0.3610255791 C3 -0.3694294000 2 C7_0 C 0.1486521420 0.2371231982 -0.5143415281 C3 -0.1393062000 2 N2_0 N 0.1066092847 0.6891900405 -0.2257241708 N -0.4826460000 1 N1_0 N 0.1938763274 0.1881472820 -0.2668416064 N 0.6580224000 2 C4_0 C 0.2088205326 0.0290927325 -0.3901455730 C3 -0.0094750000 2 C6_0 C 0.1700253147 0.1009674309 -0.5415137313 C3 -0.1201610000 2 H7_0 H 0.1259181539 0.3132466810 -0.5659465024 H 0.1201610000 0 O0_0 O 0.1737870959 0.3095525320 -0.2367200874 O1 -0.3770620000 2 O1_0 O 0.2182634380 0.0877028035 -0.2154400806 O1 -0.3770620000 2 C5_0 C 0.2009949875 -0.0039939521 -0.4796475934 C3 -0.1201610000 2 H4_0 H 0.2325506965 -0.0492520610 -0.3402452618 H 0.1201610000 0 H6_0 H 0.1634178277 0.0771386010 -0.6125053300 H 0.1201610000 0 H5_0 H 0.2184750916 -0.1101356178 -0.5020230848 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1594 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9885608560 _cell_length_b 12.2806307050 _cell_length_c 24.0661240038 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0287416728 1.1023742704 0.4998241908 S2 -0.0456008000 3 C8_0 C 0.8444534865 1.0487077662 0.5587008821 C3 0.4517458000 2 C11_0 C 1.0770168719 0.9762402947 0.4686458238 C3 0.0995224000 2 N0_0 N 0.7257607494 1.1196860703 0.5986826912 N -0.5066723000 2 C9_0 C 0.8236672536 0.9356085071 0.5543878600 C3 -0.4854364000 2 C1_0 C 1.2223429434 0.9660692714 0.4117448629 C4 -0.1639421000 3 C10_0 C 0.9599655111 0.8959225761 0.5031333572 C3 -0.1193350000 2 C2_0 C 0.7858583817 1.1200930625 0.6548629041 C3 0.4659746000 2 H0_0 H 0.5974255383 1.1883761704 0.5861814914 H 0.3325750000 0 C0_0 C 0.6587789148 0.8684082665 0.5933900904 C2 0.5043514000 1 H1_0 H 1.4445964094 1.0177956326 0.4062850396 H 0.0677642000 0 H2_0 H 1.0400944767 0.9902401789 0.3797085471 H 0.0677642000 0 H3_0 H 1.2924787139 0.8810516929 0.4040688653 H 0.0677642000 0 H8_0 H 0.9632755095 0.8100887882 0.4919834960 H 0.1201610000 0 C3_0 C 0.6619856625 1.2069644331 0.6889212758 C3 -0.3694294000 2 C7_0 C 0.9755995104 1.0382169562 0.6813073668 C3 -0.1393062000 2 N2_0 N 0.5150248783 0.8122261776 0.6246616535 N -0.4826460000 1 N1_0 N 0.4690362111 1.2950921487 0.6668275560 N 0.6580224000 2 C4_0 C 0.7241156633 1.2084866767 0.7464780866 C3 -0.0094750000 2 C6_0 C 1.0342769854 1.0412654530 0.7379508449 C3 -0.1201610000 2 H7_0 H 1.0808506511 0.9724184915 0.6565613724 H 0.1201610000 0 O0_0 O 0.3845518541 1.2942212826 0.6157829412 O1 -0.3770620000 2 O1_0 O 0.3838116898 1.3717111907 0.6976627327 O1 -0.3770620000 2 C5_0 C 0.9069436434 1.1262519630 0.7709873682 C3 -0.1201610000 2 H4_0 H 0.6204073521 1.2744272151 0.7712412192 H 0.1201610000 0 H6_0 H 1.1843530983 0.9770344734 0.7568474085 H 0.1201610000 0 H5_0 H 0.9515989353 1.1282394412 0.8155456402 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1595 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.2164651919 _cell_length_b 3.8942586006 _cell_length_c 14.9426450573 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.6539551380 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3028325192 0.8395736888 -0.0041028758 S2 -0.0456008000 3 C8_0 C -0.2846085951 0.6977247820 -0.1102415498 C3 0.4517458000 2 C11_0 C -0.3813352687 0.7179400993 -0.0153399459 C3 0.0995224000 2 N0_0 N -0.2280860616 0.7286570886 -0.1530221536 N -0.5066723000 2 C9_0 C -0.3379000543 0.5515616184 -0.1517853501 C3 -0.4854364000 2 C1_0 C -0.4262935187 0.7780180928 0.0590265698 C4 -0.1639421000 3 C10_0 C -0.3924888035 0.5692571243 -0.0969990086 C3 -0.1193350000 2 C2_0 C -0.1718880239 0.8721252052 -0.1266553251 C3 0.4659746000 2 H0_0 H -0.2270695648 0.6528250691 -0.2195454081 H 0.3325750000 0 C0_0 C -0.3359278957 0.4005192796 -0.2373068242 C2 0.5043514000 1 H1_0 H -0.4272081321 1.0489086851 0.0792187868 H 0.0677642000 0 H2_0 H -0.4130045235 0.6285659372 0.1187881483 H 0.0677642000 0 H3_0 H -0.4738985043 0.7040452347 0.0370678951 H 0.0677642000 0 H8_0 H -0.4382474855 0.4708974352 -0.1183008676 H 0.1201610000 0 C3_0 C -0.1223046596 0.9165028985 -0.1901679764 C3 -0.3694294000 2 C7_0 C -0.1593308003 0.9823237967 -0.0381827487 C3 -0.1393062000 2 N2_0 N -0.3329673929 0.2693104918 -0.3077347084 N -0.4826460000 1 N1_0 N -0.1274110042 0.8022760306 -0.2810979746 N 0.6580224000 2 C4_0 C -0.0650444217 1.0719964555 -0.1647327931 C3 -0.0094750000 2 C6_0 C -0.1025681079 1.1343849482 -0.0146399789 C3 -0.1201610000 2 H7_0 H -0.1935921258 0.9402140532 0.0142514602 H 0.1201610000 0 O0_0 O -0.1764904263 0.6430294618 -0.3069849730 O1 -0.3770620000 2 O1_0 O -0.0829566718 0.8578701607 -0.3331233865 O1 -0.3770620000 2 C5_0 C -0.0550346153 1.1828024716 -0.0780495792 C3 -0.1201610000 2 H4_0 H -0.0288451813 1.1010587714 -0.2150456354 H 0.1201610000 0 H6_0 H -0.0951303982 1.2137240210 0.0545637618 H 0.1201610000 0 H5_0 H -0.0103055405 1.3013942339 -0.0597742524 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1596 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 21.1063091246 _cell_length_b 3.9089767978 _cell_length_c 14.6850500988 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1092045150 0.3576211359 0.1761428943 S2 -0.0456008000 3 C8_0 C 0.0904427397 0.2615774260 0.2875688301 C3 0.4517458000 2 C11_0 C 0.1855993293 0.1970385852 0.1860519199 C3 0.0995224000 2 N0_0 N 0.0342876271 0.3280602111 0.3312727919 N -0.5066723000 2 C9_0 C 0.1420489152 0.1022042828 0.3305318309 C3 -0.4854364000 2 C1_0 C 0.2297156046 0.2066434100 0.1067661435 C4 -0.1639421000 3 C10_0 C 0.1956971121 0.0712483208 0.2718318480 C3 -0.1193350000 2 C2_0 C -0.0204557551 0.4799835294 0.3020228679 C3 0.4659746000 2 H0_0 H 0.0308893898 0.2513375136 0.3986541955 H 0.3325750000 0 C0_0 C 0.1387783945 -0.0257892716 0.4200774856 C2 0.5043514000 1 H1_0 H 0.2398212417 0.4691810054 0.0844994898 H 0.0677642000 0 H2_0 H 0.2098061803 0.0703667754 0.0478803584 H 0.0677642000 0 H3_0 H 0.2749854959 0.0865757201 0.1247261430 H 0.0677642000 0 H8_0 H 0.2400220165 -0.0454647180 0.2930623491 H 0.1201610000 0 C3_0 C -0.0745174025 0.4960454259 0.3610898850 C3 -0.3694294000 2 C7_0 C -0.0278124239 0.6236172047 0.2142357341 C3 -0.1393062000 2 N2_0 N 0.1342411178 -0.1396478698 0.4936010870 N -0.4826460000 1 N1_0 N -0.0757952461 0.3373992329 0.4490191613 N 0.6580224000 2 C4_0 C -0.1307391072 0.6575938145 0.3329571649 C3 -0.0094750000 2 C6_0 C -0.0836977389 0.7790511027 0.1875267935 C3 -0.1201610000 2 H7_0 H 0.0109396321 0.6176475501 0.1655469332 H 0.1201610000 0 O0_0 O -0.1273769637 0.3145702816 0.4901959179 O1 -0.3770620000 2 O1_0 O -0.0250860722 0.2187845059 0.4827619438 O1 -0.3770620000 2 C5_0 C -0.1355353166 0.8007349630 0.2473726920 C3 -0.1201610000 2 H4_0 H -0.1695188718 0.6667080244 0.3816896203 H 0.1201610000 0 H6_0 H -0.0873855163 0.8883349585 0.1194401625 H 0.1201610000 0 H5_0 H -0.1786909049 0.9317328748 0.2265217105 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1597 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2036467690 _cell_length_b 10.2892111575 _cell_length_c 14.4371286280 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.0248338235 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8430019456 0.3599447804 -0.6489885082 S2 -0.0456008000 3 C8_0 C -0.6413882549 0.3985853728 -0.6390433738 C3 0.4517458000 2 C11_0 C -0.7934340314 0.2008666359 -0.6836743863 C3 0.0995224000 2 N0_0 N -0.5812459540 0.5153820633 -0.6127534074 N -0.5066723000 2 C9_0 C -0.5388824416 0.2908288372 -0.6628009125 C3 -0.4854364000 2 C1_0 C -0.9228276864 0.1098088470 -0.7072949459 C4 -0.1639421000 3 C10_0 C -0.6279919146 0.1795111041 -0.6871066893 C3 -0.1193350000 2 C2_0 C -0.6556682807 0.6327459206 -0.5907846519 C3 0.4659746000 2 H0_0 H -0.4557006613 0.5203080870 -0.6101311940 H 0.3325750000 0 C0_0 C -0.3670083759 0.2989269623 -0.6653616927 C2 0.5043514000 1 H1_0 H -0.9817726120 0.1473363080 -0.7655979931 H 0.0677642000 0 H2_0 H -1.0214240613 0.0955762856 -0.6483745298 H 0.0677642000 0 H3_0 H -0.8674388144 0.0153821540 -0.7279850444 H 0.0677642000 0 H8_0 H -0.5697705085 0.0868096982 -0.7070961181 H 0.1201610000 0 C3_0 C -0.5579178928 0.7446136948 -0.5758970919 C3 -0.3694294000 2 C7_0 C -0.8275678321 0.6517443779 -0.5828003262 C3 -0.1393062000 2 N2_0 N -0.2246967948 0.3124875427 -0.6676448653 N -0.4826460000 1 N1_0 N -0.3827452309 0.7391687770 -0.5784331658 N 0.6580224000 2 C4_0 C -0.6321305000 0.8665256957 -0.5569605819 C3 -0.0094750000 2 C6_0 C -0.8982126635 0.7725202211 -0.5632946712 C3 -0.1201610000 2 H7_0 H -0.9082141409 0.5698781227 -0.5908015540 H 0.1201610000 0 O0_0 O -0.3046658474 0.8417239899 -0.5702501491 O1 -0.3770620000 2 O1_0 O -0.3103686450 0.6301139835 -0.5878886288 O1 -0.3770620000 2 C5_0 C -0.8003921188 0.8813171077 -0.5504150115 C3 -0.1201610000 2 H4_0 H -0.5530309077 0.9486791418 -0.5475199125 H 0.1201610000 0 H6_0 H -1.0315571945 0.7820405105 -0.5584976204 H 0.1201610000 0 H5_0 H -0.8547025593 0.9767564077 -0.5352144890 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1598 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.8374968669 _cell_length_b 10.7155190511 _cell_length_c 14.4487701554 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.6802145339 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1260722981 0.7948395576 -0.8098740087 S2 -0.0456008000 3 C8_0 C -0.2602992781 0.8157320058 -0.9238696344 C3 0.4517458000 2 C11_0 C -0.2596639052 0.6404286558 -0.8088290660 C3 0.0995224000 2 N0_0 N -0.2031612137 0.9226682718 -0.9741456014 N -0.5066723000 2 C9_0 C -0.4015933397 0.7050545841 -0.9602048288 C3 -0.4854364000 2 C1_0 C -0.2257266758 0.5662815791 -0.7215404172 C4 -0.1639421000 3 C10_0 C -0.3975310342 0.6061052439 -0.8935918769 C3 -0.1193350000 2 C2_0 C -0.1434188797 1.0413456357 -0.9407666567 C3 0.4659746000 2 H0_0 H -0.1527541746 0.9143395060 -1.0436814397 H 0.3325750000 0 C0_0 C -0.5403312685 0.6950534237 -1.0513876921 C2 0.5043514000 1 H1_0 H -0.3343077207 0.6174057774 -0.6630609746 H 0.0677642000 0 H2_0 H 0.0472915591 0.5446693985 -0.7028949141 H 0.0677642000 0 H3_0 H -0.3661388070 0.4775053172 -0.7285483883 H 0.0677642000 0 H8_0 H -0.5016958229 0.5136108400 -0.9085035893 H 0.1201610000 0 C3_0 C 0.0137524510 1.1346322685 -0.9967632210 C3 -0.3694294000 2 C7_0 C -0.2357808777 1.0771237521 -0.8505683125 C3 -0.1393062000 2 N2_0 N -0.6607256086 0.6876977001 -1.1266619911 N -0.4826460000 1 N1_0 N 0.1335884717 1.1084638135 -1.0877466524 N 0.6580224000 2 C4_0 C 0.0700813376 1.2560748766 -0.9626759487 C3 -0.0094750000 2 C6_0 C -0.1747370147 1.1965713684 -0.8177749435 C3 -0.1201610000 2 H7_0 H -0.3667205548 1.0105908468 -0.8065376689 H 0.1201610000 0 O0_0 O 0.0551736713 1.0057110929 -1.1259960015 O1 -0.3770620000 2 O1_0 O 0.3180435097 1.1875058068 -1.1268416602 O1 -0.3770620000 2 C5_0 C -0.0209516981 1.2871027444 -0.8739589494 C3 -0.1201610000 2 H4_0 H 0.1903983609 1.3231287276 -1.0083736387 H 0.1201610000 0 H6_0 H -0.2526511050 1.2207064439 -0.7481251066 H 0.1201610000 0 H5_0 H 0.0254024554 1.3809865548 -0.8476174140 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1599 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 21.9259818542 _cell_length_b 6.7784907733 _cell_length_c 8.3574756220 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5856529680 0.1997041322 0.8171243483 S2 -0.0456008000 3 C8_0 C 0.5436291841 0.2223049752 0.9909235091 C3 0.4517458000 2 C11_0 C 0.6532565736 0.1581391641 0.9202315115 C3 0.0995224000 2 N0_0 N 0.4826139007 0.2600089110 1.0045313325 N -0.5066723000 2 C9_0 C 0.5816502325 0.1969589324 1.1246210553 C3 -0.4854364000 2 C1_0 C 0.7112994416 0.1252124520 0.8308418906 C4 -0.1639421000 3 C10_0 C 0.6436153142 0.1610220122 1.0817714651 C3 -0.1193350000 2 C2_0 C 0.4378358848 0.2887203865 0.8927952385 C3 0.4659746000 2 H0_0 H 0.4649872197 0.2659380011 1.1196904983 H 0.3325750000 0 C0_0 C 0.5598269090 0.2082750222 1.2826751616 C2 0.5043514000 1 H1_0 H 0.7204388493 0.2469263330 0.7470172868 H 0.0677642000 0 H2_0 H 0.7105020737 -0.0140052236 0.7629343784 H 0.0677642000 0 H3_0 H 0.7494141240 0.1171991459 0.9158882456 H 0.0677642000 0 H8_0 H 0.6794306729 0.1377988776 1.1695507650 H 0.1201610000 0 C3_0 C 0.3761414290 0.3259207675 0.9424949377 C3 -0.3694294000 2 C7_0 C 0.4489330428 0.2847911158 0.7263477887 C3 -0.1393062000 2 N2_0 N 0.5406788635 0.2187872506 1.4133138376 N -0.4826460000 1 N1_0 N 0.3590141785 0.3397313203 1.1069470350 N 0.6580224000 2 C4_0 C 0.3294753414 0.3527979086 0.8285672239 C3 -0.0094750000 2 C6_0 C 0.4024127446 0.3115656174 0.6168190530 C3 -0.1201610000 2 H7_0 H 0.4944823821 0.2590179939 0.6793063463 H 0.1201610000 0 O0_0 O 0.3983266749 0.3032745161 1.2146317065 O1 -0.3770620000 2 O1_0 O 0.3056194678 0.3870145373 1.1433118474 O1 -0.3770620000 2 C5_0 C 0.3420947354 0.3444378077 0.6669820502 C3 -0.1201610000 2 H4_0 H 0.2833974846 0.3796091933 0.8713707512 H 0.1201610000 0 H6_0 H 0.4129369022 0.3056640818 0.4895592908 H 0.1201610000 0 H5_0 H 0.3056563516 0.3639823392 0.5800848349 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1600 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.7058172990 _cell_length_b 21.7148803734 _cell_length_c 7.3968126126 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.4884481728 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1474994266 0.7978538217 0.6090335437 S2 -0.0456008000 3 C8_0 C -0.3554958001 0.7784203801 0.6777463289 C3 0.4517458000 2 C11_0 C -0.1882132460 0.8763799071 0.6224066843 C3 0.0995224000 2 N0_0 N -0.4221905773 0.7201921601 0.6992261974 N -0.5066723000 2 C9_0 C -0.4525443864 0.8321033743 0.7111498038 C3 -0.4854364000 2 C1_0 C -0.0481331553 0.9217817204 0.5832572514 C4 -0.1639421000 3 C10_0 C -0.3554460300 0.8870219812 0.6771759333 C3 -0.1193350000 2 C2_0 C -0.3503230524 0.6631840458 0.6706929725 C3 0.4659746000 2 H0_0 H -0.5503354102 0.7166897217 0.7421493956 H 0.3325750000 0 C0_0 C -0.6231740568 0.8316830190 0.7812363429 C2 0.5043514000 1 H1_0 H 0.0603622254 0.9160254301 0.6773432221 H 0.0677642000 0 H2_0 H -0.1004909872 0.9684687474 0.5982255593 H 0.0677642000 0 H3_0 H 0.0060863071 0.9166415132 0.4462997195 H 0.0677642000 0 H8_0 H -0.4076826128 0.9331070423 0.6960110510 H 0.1201610000 0 C3_0 C -0.4529826524 0.6086249890 0.6949110631 C3 -0.3694294000 2 C7_0 C -0.1759194026 0.6544075591 0.6155360997 C3 -0.1393062000 2 N2_0 N -0.7630067105 0.8321531855 0.8449779882 N -0.4826460000 1 N1_0 N -0.6304467476 0.6101118466 0.7549151201 N 0.6580224000 2 C4_0 C -0.3817557985 0.5501135736 0.6610197188 C3 -0.0094750000 2 C6_0 C -0.1085642070 0.5963764524 0.5840152759 C3 -0.1201610000 2 H7_0 H -0.0895863408 0.6934658830 0.5967435221 H 0.1201610000 0 O0_0 O -0.6997966309 0.6611022006 0.7955572420 O1 -0.3770620000 2 O1_0 O -0.7131149554 0.5607108193 0.7663988197 O1 -0.3770620000 2 C5_0 C -0.2113016473 0.5434481690 0.6055593245 C3 -0.1201610000 2 H4_0 H -0.4662085150 0.5105264458 0.6795273607 H 0.1201610000 0 H6_0 H 0.0269899923 0.5930718199 0.5423723744 H 0.1201610000 0 H5_0 H -0.1587271512 0.4977942880 0.5790668546 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1601 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.3660862253 _cell_length_b 8.1285776658 _cell_length_c 10.0806982429 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.1750804997 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1958247406 0.0576414987 -0.3607401517 S2 -0.0456008000 3 C8_0 C -0.2101021546 0.2629178130 -0.4030488121 C3 0.4517458000 2 C11_0 C -0.1193036180 0.1029089536 -0.2079752874 C3 0.0995224000 2 N0_0 N -0.2685052701 0.3269482371 -0.5163823976 N -0.5066723000 2 C9_0 C -0.1522055094 0.3625973552 -0.3022827603 C3 -0.4854364000 2 C1_0 C -0.0827459452 -0.0293536979 -0.1121619563 C4 -0.1639421000 3 C10_0 C -0.1017593306 0.2690869328 -0.1925593537 C3 -0.1193350000 2 C2_0 C -0.3218649638 0.2546579706 -0.6278180127 C3 0.4659746000 2 H0_0 H -0.2696986686 0.4541555558 -0.5239170186 H 0.3325750000 0 C0_0 C -0.1433130145 0.5351938078 -0.3124558474 C2 0.5043514000 1 H1_0 H 0.0139892486 -0.1215658191 -0.1578496510 H 0.0677642000 0 H2_0 H -0.2077076229 -0.0966318209 -0.0742515332 H 0.0677642000 0 H3_0 H -0.0264212121 0.0274167699 -0.0271147065 H 0.0677642000 0 H8_0 H -0.0534225454 0.3243779757 -0.1050889351 H 0.1201610000 0 C3_0 C -0.3639007029 0.3545823540 -0.7376931418 C3 -0.3694294000 2 C7_0 C -0.3350809519 0.0822996578 -0.6438801969 C3 -0.1393062000 2 N2_0 N -0.1359384262 0.6785200696 -0.3239263228 N -0.4826460000 1 N1_0 N -0.3529147113 0.5303602964 -0.7370211061 N 0.6580224000 2 C4_0 C -0.4155136293 0.2817296347 -0.8540673801 C3 -0.0094750000 2 C6_0 C -0.3860260720 0.0133952040 -0.7593205022 C3 -0.1201610000 2 H7_0 H -0.3032347257 -0.0000622871 -0.5649249270 H 0.1201610000 0 O0_0 O -0.3778298465 0.6086646171 -0.8402215374 O1 -0.3770620000 2 O1_0 O -0.3189990403 0.6042323438 -0.6319973556 O1 -0.3770620000 2 C5_0 C -0.4277046301 0.1134177320 -0.8654484414 C3 -0.1201610000 2 H4_0 H -0.4445187411 0.3621678986 -0.9349301195 H 0.1201610000 0 H6_0 H -0.3921128487 -0.1202251679 -0.7672692441 H 0.1201610000 0 H5_0 H -0.4701555929 0.0610995459 -0.9561780546 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1602 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3039995529 _cell_length_b 8.7368614157 _cell_length_c 17.7315059067 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.7816964061 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1953721074 0.1278700451 -0.8793403168 S2 -0.0456008000 3 C8_0 C 0.1511944004 0.3114369766 -0.8398601582 C3 0.4517458000 2 C11_0 C 0.3549838497 0.0970079997 -0.8424725642 C3 0.0995224000 2 N0_0 N 0.0244753796 0.4009791425 -0.8509350641 N -0.5066723000 2 C9_0 C 0.2584955851 0.3471440039 -0.7994895970 C3 -0.4854364000 2 C1_0 C 0.4518942051 -0.0516805836 -0.8571493439 C4 -0.1639421000 3 C10_0 C 0.3745783844 0.2242386894 -0.8018608386 C3 -0.1193350000 2 C2_0 C 0.0603945841 0.5345373597 -0.8962140048 C3 0.4659746000 2 H0_0 H -0.1004187274 0.3563056899 -0.8351283632 H 0.3325750000 0 C0_0 C 0.2486799424 0.4891704246 -0.7596100380 C2 0.5043514000 1 H1_0 H 0.5221905261 -0.0788713974 -0.9239075912 H 0.0677642000 0 H2_0 H 0.3626956340 -0.1482110549 -0.8271922624 H 0.0677642000 0 H3_0 H 0.5505315529 -0.0454850599 -0.8314602163 H 0.0677642000 0 H8_0 H 0.4709008288 0.2312326375 -0.7754565080 H 0.1201610000 0 C3_0 C -0.0721198928 0.6147367586 -0.9120385034 C3 -0.3694294000 2 C7_0 C 0.2344790486 0.5965091805 -0.9324992303 C3 -0.1393062000 2 N2_0 N 0.2369104613 0.6070981315 -0.7263780609 N -0.4826460000 1 N1_0 N -0.2514952389 0.5590911829 -0.8839178429 N 0.6580224000 2 C4_0 C -0.0298895758 0.7490032704 -0.9604036609 C3 -0.0094750000 2 C6_0 C 0.2739135611 0.7267793415 -0.9812229700 C3 -0.1201610000 2 H7_0 H 0.3404557641 0.5381070484 -0.9233023251 H 0.1201610000 0 O0_0 O -0.2950986840 0.4381653178 -0.8413439841 O1 -0.3770620000 2 O1_0 O -0.3584885594 0.6309363178 -0.9030049328 O1 -0.3770620000 2 C5_0 C 0.1416582135 0.8052596806 -0.9954755405 C3 -0.1201610000 2 H4_0 H -0.1367242197 0.8037184562 -0.9704798965 H 0.1201610000 0 H6_0 H 0.4112553065 0.7668239471 -1.0099935904 H 0.1201610000 0 H5_0 H 0.1744122821 0.9059485059 -1.0353779832 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1603 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.1126094314 _cell_length_b 8.3002610334 _cell_length_c 14.5142111195 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.0118441444 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1913429620 0.9677908065 0.5096578392 S2 -0.0456008000 3 C8_0 C -0.2166388046 1.1438859697 0.4463353156 C3 0.4517458000 2 C11_0 C -0.1060914775 1.0657883289 0.6070668085 C3 0.0995224000 2 N0_0 N -0.2800902440 1.1633257220 0.3564681324 N -0.5066723000 2 C9_0 C -0.1619876660 1.2750191034 0.5007246328 C3 -0.4854364000 2 C1_0 C -0.0509953870 0.9729572302 0.6926201319 C4 -0.1639421000 3 C10_0 C -0.0991085266 1.2279455599 0.5915567091 C3 -0.1193350000 2 C2_0 C -0.3180285826 1.0566370630 0.2852129532 C3 0.4659746000 2 H0_0 H -0.2959683928 1.2812097789 0.3333383240 H 0.3325750000 0 C0_0 C -0.1702410436 1.4329006795 0.4646216427 C2 0.5043514000 1 H1_0 H 0.0335645905 1.0391914205 0.7319795174 H 0.0677642000 0 H2_0 H -0.0145841663 0.8536365636 0.6753687810 H 0.0677642000 0 H3_0 H -0.1263508495 0.9552233359 0.7387150911 H 0.0677642000 0 H8_0 H -0.0464900627 1.3121938020 0.6416626654 H 0.1201610000 0 C3_0 C -0.3735695601 1.1154182318 0.1943673599 C3 -0.3694294000 2 C7_0 C -0.3041210570 0.8878766777 0.2952515239 C3 -0.1393062000 2 N2_0 N -0.1817729087 1.5608620347 0.4301167942 N -0.4826460000 1 N1_0 N -0.3914434560 1.2836819283 0.1731674455 N 0.6580224000 2 C4_0 C -0.4116620421 1.0085291145 0.1200961670 C3 -0.0094750000 2 C6_0 C -0.3432014898 0.7849489594 0.2208572243 C3 -0.1201610000 2 H7_0 H -0.2623707914 0.8348366699 0.3620801127 H 0.1201610000 0 O0_0 O -0.3528107094 1.3861400585 0.2367132241 O1 -0.3770620000 2 O1_0 O -0.4445933748 1.3267497225 0.0939210019 O1 -0.3770620000 2 C5_0 C -0.3973021267 0.8442013946 0.1321750225 C3 -0.1201610000 2 H4_0 H -0.4515924073 1.0620482488 0.0533156629 H 0.1201610000 0 H6_0 H -0.3331921094 0.6553971735 0.2319440774 H 0.1201610000 0 H5_0 H -0.4272329933 0.7619533047 0.0741267885 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1604 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.4148327786 _cell_length_b 5.3783390920 _cell_length_c 15.2298044266 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.4887852392 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1432650459 0.4123034709 0.7893650638 S2 -0.0456008000 3 C8_0 C -0.1463682750 0.5204188967 0.8945004552 C3 0.4517458000 2 C11_0 C -0.1837173755 0.1843255625 0.7894420291 C3 0.0995224000 2 N0_0 N -0.1215318502 0.7083156006 0.9426014158 N -0.5066723000 2 C9_0 C -0.1788341753 0.3842373255 0.9274367884 C3 -0.4854364000 2 C1_0 C -0.1976441358 0.0168324062 0.7104881658 C4 -0.1639421000 3 C10_0 C -0.1992578338 0.1926975224 0.8673440618 C3 -0.1193350000 2 C2_0 C -0.0903188883 0.8678601817 0.9218134662 C3 0.4659746000 2 H0_0 H -0.1275817245 0.7459553597 1.0056858383 H 0.3325750000 0 C0_0 C -0.1912369653 0.4411574395 1.0090373999 C2 0.5043514000 1 H1_0 H -0.2183133789 -0.1347842762 0.7276951455 H 0.0677642000 0 H2_0 H -0.1686865605 -0.0644121706 0.6886195083 H 0.0677642000 0 H3_0 H -0.2172975177 0.1182941819 0.6523934585 H 0.0677642000 0 H8_0 H -0.2254364180 0.0707369764 0.8816252883 H 0.1201610000 0 C3_0 C -0.0714147489 1.0629681650 0.9829320654 C3 -0.3694294000 2 C7_0 C -0.0750948795 0.8546828003 0.8404508535 C3 -0.1393062000 2 N2_0 N -0.2021480205 0.4927442952 1.0759399076 N -0.4826460000 1 N1_0 N -0.0834823891 1.1004636396 1.0679387216 N 0.6580224000 2 C4_0 C -0.0397194723 1.2294917262 0.9614755443 C3 -0.0094750000 2 C6_0 C -0.0439805450 1.0212092054 0.8208794796 C3 -0.1201610000 2 H7_0 H -0.0881636189 0.7138357458 0.7904683556 H 0.1201610000 0 O0_0 O -0.1103224186 0.9492207024 1.0928671354 O1 -0.3770620000 2 O1_0 O -0.0671393168 1.2800690994 1.1163304704 O1 -0.3770620000 2 C5_0 C -0.0257458895 1.2110984446 0.8813386799 C3 -0.1201610000 2 H4_0 H -0.0268416595 1.3719953750 1.0108909256 H 0.1201610000 0 H6_0 H -0.0345014517 1.0024700468 0.7562557316 H 0.1201610000 0 H5_0 H -0.0012602243 1.3421874928 0.8653688282 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1605 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3581285630 _cell_length_b 8.0668013264 _cell_length_c 21.8077171768 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.4366674390 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2230145845 0.5511536164 -0.8480949190 S2 -0.0456008000 3 C8_0 C -1.2801486450 0.3483364831 -0.8727326694 C3 0.4517458000 2 C11_0 C -1.2497540783 0.5173901265 -0.7725946129 C3 0.0995224000 2 N0_0 N -1.2802015170 0.2766260541 -0.9296627811 N -0.5066723000 2 C9_0 C -1.3202708285 0.2586232715 -0.8235274888 C3 -0.4854364000 2 C1_0 C -1.2143733574 0.6538800518 -0.7239117150 C4 -0.1639421000 3 C10_0 C -1.3028376814 0.3569898279 -0.7673316589 C3 -0.1193350000 2 C2_0 C -1.2606207569 0.3430104394 -0.9850009875 C3 0.4659746000 2 H0_0 H -1.2935626596 0.1486524818 -0.9329871400 H 0.3325750000 0 C0_0 C -1.3661551897 0.0886816503 -0.8296110122 C2 0.5043514000 1 H1_0 H -1.3106650670 0.7595415067 -0.7431349545 H 0.0677642000 0 H2_0 H -1.0659331921 0.7007599800 -0.7107006513 H 0.0677642000 0 H3_0 H -1.2365125127 0.6075902304 -0.6796550237 H 0.0677642000 0 H8_0 H -1.3322116035 0.3095038520 -0.7249284842 H 0.1201610000 0 C3_0 C -1.2335146744 0.2363591915 -1.0337090441 C3 -0.3694294000 2 C7_0 C -1.2642572950 0.5151379644 -0.9971510663 C3 -0.1393062000 2 N2_0 N -1.4025293466 -0.0531308027 -0.8354201168 N -0.4826460000 1 N1_0 N -1.2269139336 0.0594001491 -1.0276559199 N 0.6580224000 2 C4_0 C -1.2099652872 0.3019774935 -1.0901906559 C3 -0.0094750000 2 C6_0 C -1.2446606708 0.5772607084 -1.0538259317 C3 -0.1201610000 2 H7_0 H -1.2865609187 0.6022252091 -0.9622424862 H 0.1201610000 0 O0_0 O -1.2758488405 -0.0088977381 -0.9833393585 O1 -0.3770620000 2 O1_0 O -1.1736926351 -0.0241965794 -1.0667296356 O1 -0.3770620000 2 C5_0 C -1.2174237732 0.4707840030 -1.1009344638 C3 -0.1201610000 2 H4_0 H -1.1855053229 0.2145300056 -1.1244737984 H 0.1201610000 0 H6_0 H -1.2483800870 0.7111097208 -1.0608774345 H 0.1201610000 0 H5_0 H -1.2016984062 0.5204946364 -1.1453213995 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1606 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.3173700036 _cell_length_b 21.1798857367 _cell_length_c 14.0497503075 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.3796234593 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5827588492 0.3918488557 -0.0657782625 S2 -0.0456008000 3 C8_0 C -0.6617746071 0.3468915798 -0.1511442035 C3 0.4517458000 2 C11_0 C -0.5118831006 0.3261560744 -0.0095875175 C3 0.0995224000 2 N0_0 N -0.7385776903 0.3676911855 -0.2259161972 N -0.5066723000 2 C9_0 C -0.6357151851 0.2826348457 -0.1342005826 C3 -0.4854364000 2 C1_0 C -0.4233918922 0.3338842558 0.0751696970 C4 -0.1639421000 3 C10_0 C -0.5499609883 0.2717725149 -0.0541863743 C3 -0.1193350000 2 C2_0 C -0.7626994338 0.4268257126 -0.2605199665 C3 0.4659746000 2 H0_0 H -0.7836149030 0.3332064004 -0.2677291671 H 0.3325750000 0 C0_0 C -0.6887827296 0.2348864336 -0.1924469163 C2 0.5043514000 1 H1_0 H -0.5028796936 0.3521121562 0.1379326711 H 0.0677642000 0 H2_0 H -0.3186227474 0.3657178701 0.0606341402 H 0.0677642000 0 H3_0 H -0.3783647127 0.2878642262 0.0953387206 H 0.0677642000 0 H8_0 H -0.5173835451 0.2249415833 -0.0310493348 H 0.1201610000 0 C3_0 C -0.8413623281 0.4348802924 -0.3448830845 C3 -0.3694294000 2 C7_0 C -0.7134661907 0.4825100938 -0.2170352916 C3 -0.1393062000 2 N2_0 N -0.7335919903 0.1960850172 -0.2421349394 N -0.4826460000 1 N1_0 N -0.9017882451 0.3829265338 -0.3949909150 N 0.6580224000 2 C4_0 C -0.8645488927 0.4954907730 -0.3815496103 C3 -0.0094750000 2 C6_0 C -0.7391529254 0.5416426902 -0.2539202376 C3 -0.1201610000 2 H7_0 H -0.6543211032 0.4792527229 -0.1527534942 H 0.1201610000 0 O0_0 O -0.9722839707 0.3932357840 -0.4666731777 O1 -0.3770620000 2 O1_0 O -0.8831470871 0.3271483111 -0.3654961832 O1 -0.3770620000 2 C5_0 C -0.8147091194 0.5486721900 -0.3369818609 C3 -0.1201610000 2 H4_0 H -0.9242727661 0.4993468907 -0.4455045547 H 0.1201610000 0 H6_0 H -0.7020199223 0.5837092676 -0.2179115975 H 0.1201610000 0 H5_0 H -0.8360271625 0.5954021904 -0.3648944107 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1607 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3718382064 _cell_length_b 8.2631237865 _cell_length_c 21.8053580309 _cell_angle_alpha 91.2234928583 _cell_angle_beta 89.1663687448 _cell_angle_gamma 65.1993563284 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2802085877 0.5023758781 0.4019697327 S2 -0.0456008000 3 C8_0 C 0.1893764123 0.3414422231 0.3975992690 C3 0.4517458000 2 C11_0 C 0.2028044992 0.5765766513 0.3288830917 C3 0.0995224000 2 N0_0 N 0.1995006048 0.2217569619 0.4414468406 N -0.5066723000 2 C9_0 C 0.1014571871 0.3462966917 0.3405264027 C3 -0.4854364000 2 C1_0 C 0.2363878701 0.7296557672 0.3046245507 C4 -0.1639421000 3 C10_0 C 0.1115359619 0.4800047445 0.3019954117 C3 -0.1193350000 2 C2_0 C 0.2447870912 0.2138145455 0.5023382259 C3 0.4659746000 2 H0_0 H 0.1687994960 0.1150098638 0.4278747078 H 0.3325750000 0 C0_0 C -0.0019437210 0.2411427269 0.3265733859 C2 0.5043514000 1 H1_0 H 0.1042115231 0.8196341866 0.2804583615 H 0.0677642000 0 H2_0 H 0.3664433828 0.6853151825 0.2726913958 H 0.0677642000 0 H3_0 H 0.2608098613 0.8087108361 0.3419327983 H 0.0677642000 0 H8_0 H 0.0452729115 0.5062286238 0.2569288303 H 0.1201610000 0 C3_0 C 0.2634365058 0.0615248443 0.5367053450 C3 -0.3694294000 2 C7_0 C 0.2747605003 0.3506705044 0.5344146016 C3 -0.1393062000 2 N2_0 N -0.0920336199 0.1562092445 0.3162889076 N -0.4826460000 1 N1_0 N 0.2423239774 -0.0889053374 0.5093550044 N 0.6580224000 2 C4_0 C 0.3043730111 0.0528474978 0.5996100514 C3 -0.0094750000 2 C6_0 C 0.3167105402 0.3384837332 0.5962372813 C3 -0.1201610000 2 H7_0 H 0.2608537155 0.4703741527 0.5111528643 H 0.1201610000 0 O0_0 O 0.1875222263 -0.0816307698 0.4540805803 O1 -0.3770620000 2 O1_0 O 0.2781521120 -0.2240607443 0.5399398471 O1 -0.3770620000 2 C5_0 C 0.3306693798 0.1901163977 0.6295429082 C3 -0.1201610000 2 H4_0 H 0.3093044195 -0.0626264180 0.6238322117 H 0.1201610000 0 H6_0 H 0.3359479604 0.4486948928 0.6190639428 H 0.1201610000 0 H5_0 H 0.3587158401 0.1848575142 0.6785386937 H 0.1201610000 0 H4_1 H 0.5929355694 0.3948445588 0.2454075445 H 0.1201610000 0 C4_1 C 0.6132062262 0.3144927758 0.2036719786 C3 -0.0094750000 2 C3_1 C 0.6551009219 0.3792245672 0.1486358073 C3 -0.3694294000 2 C5_1 C 0.6037740594 0.1513165753 0.2048326320 C3 -0.1201610000 2 N1_1 N 0.6702123834 0.5463346855 0.1527420418 N 0.6580224000 2 C2_1 C 0.6852353587 0.2781038224 0.0919173178 C3 0.4659746000 2 C6_1 C 0.6396466378 0.0480279082 0.1502382758 C3 -0.1201610000 2 H5_1 H 0.5734134882 0.1027247768 0.2480575559 H 0.1201610000 0 O0_1 O 0.6963171188 0.6163328400 0.1042435540 O1 -0.3770620000 2 O1_1 O 0.6582370175 0.6209179800 0.2042841692 O1 -0.3770620000 2 N0_1 N 0.7197572681 0.3442102598 0.0382930564 N -0.5066723000 2 C7_1 C 0.6782109553 0.1102259724 0.0954468148 C3 -0.1393062000 2 H6_1 H 0.6396519098 -0.0839644236 0.1502916137 H 0.1201610000 0 C8_1 C 0.7567887929 0.2742469522 -0.0205450898 C3 0.4517458000 2 H0_1 H 0.7279226837 0.4651685768 0.0456762149 H 0.3325750000 0 H7_1 H 0.7057242228 0.0249077394 0.0545735694 H 0.1201610000 0 S0_1 S 0.7476499220 0.0792651547 -0.0467417173 S2 -0.0456008000 3 C9_1 C 0.8059957502 0.3581505201 -0.0693265710 C3 -0.4854364000 2 C11_1 C 0.8082434854 0.1072898508 -0.1217437567 C3 0.0995224000 2 C0_1 C 0.8228436941 0.5211447988 -0.0625033892 C2 0.5043514000 1 C10_1 C 0.8346408156 0.2610724727 -0.1262749100 C3 -0.1193350000 2 C1_1 C 0.8266534441 -0.0285987681 -0.1705967301 C4 -0.1639421000 3 N2_1 N 0.8343572955 0.6578641624 -0.0571427226 N -0.4826460000 1 H8_1 H 0.8761516011 0.3047053905 -0.1688184772 H 0.1201610000 0 H1_1 H 0.8369553388 -0.1529376930 -0.1507632059 H 0.0677642000 0 H2_1 H 0.9601642155 -0.0585579891 -0.1997570282 H 0.0677642000 0 H3_1 H 0.6963764546 0.0205924850 -0.2003319570 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1608 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 6.2662713269 _cell_length_b 4.7025941602 _cell_length_c 10.7524466080 _cell_angle_alpha 72.7189294110 _cell_angle_beta 92.1491207269 _cell_angle_gamma 94.7659894635 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7890141978 0.3334742821 0.8710242497 S2 -0.0456008000 3 C8_0 C 0.5671304780 0.4781118094 0.9124981165 C3 0.4517458000 2 C11_0 C 0.7926959179 0.5776811432 0.7137281152 C3 0.0995224000 2 N0_0 N 0.4603940084 0.3822691993 1.0282550483 N -0.5066723000 2 C9_0 C 0.5018768722 0.7145022775 0.8076740131 C3 -0.4854364000 2 C1_0 C 0.9563363462 0.5671527339 0.6184087744 C4 -0.1639421000 3 C10_0 C 0.6317063164 0.7663487283 0.6957071902 C3 -0.1193350000 2 C2_0 C 0.4885582159 0.1513035665 1.1384865979 C3 0.4659746000 2 H0_0 H 0.3268235944 0.4927961119 1.0350057636 H 0.3325750000 0 C0_0 C 0.3298204889 0.8816352786 0.8162158874 C2 0.5043514000 1 H1_0 H 0.9394630949 0.7534004819 0.5294104186 H 0.0677642000 0 H2_0 H 0.9392836094 0.3568627475 0.5925735950 H 0.0677642000 0 H3_0 H 1.1194688373 0.5846162458 0.6578928748 H 0.0677642000 0 H8_0 H 0.6055604603 0.9393900419 0.6046910826 H 0.1201610000 0 C3_0 C 0.3444890213 0.0938276131 1.2455075296 C3 -0.3694294000 2 C7_0 C 0.6566863955 -0.0405228355 1.1551032895 C3 -0.1393062000 2 N2_0 N 0.1877519105 1.0196659914 0.8266015413 N -0.4826460000 1 N1_0 N 0.1701666406 0.2729899413 1.2443307064 N 0.6580224000 2 C4_0 C 0.3703581585 -0.1449624823 1.3588961964 C3 -0.0094750000 2 C6_0 C 0.6795119122 -0.2737960996 1.2676850719 C3 -0.1201610000 2 H7_0 H 0.7726503051 -0.0066687313 1.0783923519 H 0.1201610000 0 O0_0 O 0.1337653262 0.4863645763 1.1433604738 O1 -0.3770620000 2 O1_0 O 0.0567979795 0.2176550062 1.3430526999 O1 -0.3770620000 2 C5_0 C 0.5349689667 -0.3288166146 1.3704996385 C3 -0.1201610000 2 H4_0 H 0.2560804448 -0.1792871466 1.4363984561 H 0.1201610000 0 H6_0 H 0.8114704301 -0.4157836122 1.2756392919 H 0.1201610000 0 H5_0 H 0.5524369831 -0.5133210837 1.4588384340 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1609 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.6747625607 _cell_length_b 12.2567022393 _cell_length_c 13.1189488638 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.7443408434 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2450048733 0.1636480790 0.7489556913 S2 -0.0456008000 3 C8_0 C -1.4187399949 0.0768846734 0.8323992031 C3 0.4517458000 2 C11_0 C -1.3716072100 0.2800239112 0.8135200782 C3 0.0995224000 2 N0_0 N -1.4182173388 -0.0348251120 0.8305988785 N -0.5066723000 2 C9_0 C -1.5706050455 0.1375097434 0.9092249433 C3 -0.4854364000 2 C1_0 C -1.2908226040 0.3901076800 0.7751548407 C4 -0.1639421000 3 C10_0 C -1.5408535401 0.2525582600 0.8966907938 C3 -0.1193350000 2 C2_0 C -1.2899992553 -0.1101636195 0.7633059203 C3 0.4659746000 2 H0_0 H -1.5357949002 -0.0730532389 0.8922649654 H 0.3325750000 0 C0_0 C -1.7312382601 0.0861322278 0.9895091331 C2 0.5043514000 1 H1_0 H -1.2206992307 0.4038305340 0.6730041721 H 0.0677642000 0 H2_0 H -1.1980888238 0.4011077224 0.7969268140 H 0.0677642000 0 H3_0 H -1.3905130116 0.4527322699 0.8260683672 H 0.0677642000 0 H8_0 H -1.6429757525 0.3125183534 0.9487067237 H 0.1201610000 0 C3_0 C -1.3285274240 -0.2244428491 0.7873408167 C3 -0.3694294000 2 C7_0 C -1.1171948577 -0.0818830266 0.6693970896 C3 -0.1393062000 2 N2_0 N -1.8609738778 0.0390617967 1.0559594916 N -0.4826460000 1 N1_0 N -1.4995479842 -0.2646139467 0.8760819498 N 0.6580224000 2 C4_0 C -1.1979424517 -0.3028672583 0.7218293460 C3 -0.0094750000 2 C6_0 C -0.9907860816 -0.1607092413 0.6056076664 C3 -0.1201610000 2 H7_0 H -1.0816991929 0.0035745186 0.6469445606 H 0.1201610000 0 O0_0 O -1.6221894664 -0.1972162479 0.9381112661 O1 -0.3770620000 2 O1_0 O -1.5257658155 -0.3647910217 0.8909893252 O1 -0.3770620000 2 C5_0 C -1.0301291113 -0.2721343385 0.6319079240 C3 -0.1201610000 2 H4_0 H -1.2330686772 -0.3884033103 0.7430922586 H 0.1201610000 0 H6_0 H -0.8583045613 -0.1361748041 0.5342551918 H 0.1201610000 0 H5_0 H -0.9307353282 -0.3338949868 0.5821853870 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1610 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 21.2843140625 _cell_length_b 3.8969685167 _cell_length_c 14.5843763758 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6086546168 0.6355433938 0.7268966504 S2 -0.0456008000 3 C8_0 C 0.5898369792 0.7408725964 0.8384224774 C3 0.4517458000 2 C11_0 C 0.6849314478 0.7886477736 0.7370052016 C3 0.0995224000 2 N0_0 N 0.5337372465 0.6831517400 0.8820921445 N -0.5066723000 2 C9_0 C 0.6413912264 0.8975135881 0.8815862632 C3 -0.4854364000 2 C1_0 C 0.7290313754 0.7687801965 0.6577121780 C4 -0.1639421000 3 C10_0 C 0.6949883432 0.9189963198 0.8229332552 C3 -0.1193350000 2 C2_0 C 0.4789223666 0.5356437340 0.8526215028 C3 0.4659746000 2 H0_0 H 0.5304197577 0.7633749461 0.9496951648 H 0.3325750000 0 C0_0 C 0.6382566579 1.0308848025 0.9712451333 C2 0.5043514000 1 H1_0 H 0.7383181889 0.5025282612 0.6370914404 H 0.0677642000 0 H2_0 H 0.7742067491 0.8871342217 0.6753026732 H 0.0677642000 0 H3_0 H 0.7098905841 0.9016175054 0.5973838027 H 0.0677642000 0 H8_0 H 0.7392771074 1.0322275842 0.8443129563 H 0.1201610000 0 C3_0 C 0.4251171216 0.5270672178 0.9118209948 C3 -0.3694294000 2 C7_0 C 0.4713327003 0.3895320240 0.7645141200 C3 -0.1393062000 2 N2_0 N 0.6338433330 1.1488614596 1.0448724771 N -0.4826460000 1 N1_0 N 0.4242565788 0.6880557234 1.0001009261 N 0.6580224000 2 C4_0 C 0.3688682480 0.3700965214 0.8834937574 C3 -0.0094750000 2 C6_0 C 0.4154396866 0.2386510905 0.7376713485 C3 -0.1201610000 2 H7_0 H 0.5099124684 0.3899845355 0.7157123336 H 0.1201610000 0 O0_0 O 0.3732059861 0.7148159294 1.0416511895 O1 -0.3770620000 2 O1_0 O 0.4748583737 0.8046819264 1.0338563662 O1 -0.3770620000 2 C5_0 C 0.3638268909 0.2243491115 0.7975725603 C3 -0.1201610000 2 H4_0 H 0.3302528195 0.3669044837 0.9323437247 H 0.1201610000 0 H6_0 H 0.4115950233 0.1268764880 0.6693974473 H 0.1201610000 0 H5_0 H 0.3206498307 0.0968925356 0.7765139012 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1611 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 6.9312713069 _cell_length_b 8.3212390937 _cell_length_c 22.6473090873 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.1956322571 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0383622921 -0.1813408189 0.5593842321 S2 -0.0456008000 3 C8_0 C 0.0276213982 -0.3561598136 0.6012782205 C3 0.4517458000 2 C11_0 C 0.0353725884 -0.2833911824 0.4927887503 C3 0.0995224000 2 N0_0 N 0.0227881917 -0.3692929092 0.6619739430 N -0.5066723000 2 C9_0 C 0.0243509465 -0.4899199504 0.5637144934 C3 -0.4854364000 2 C1_0 C 0.0351454858 -0.1909805395 0.4363958219 C4 -0.1639421000 3 C10_0 C 0.0281633122 -0.4459699134 0.5023019366 C3 -0.1193350000 2 C2_0 C 0.0175668718 -0.2553110163 0.7060428590 C3 0.4659746000 2 H0_0 H 0.0217021725 -0.4843575394 0.6794964769 H 0.3325750000 0 C0_0 C 0.0157973765 -0.6484127151 0.5861035637 C2 0.5043514000 1 H1_0 H 0.0289528168 -0.2748520773 0.3996132646 H 0.0677642000 0 H2_0 H 0.1714487731 -0.1158404883 0.4187782111 H 0.0677642000 0 H3_0 H -0.0968708495 -0.1103518970 0.4461492934 H 0.0677642000 0 H8_0 H 0.0224558205 -0.5327231498 0.4668919669 H 0.1201610000 0 C3_0 C 0.0066609465 -0.3016784655 0.7681153421 C3 -0.3694294000 2 C7_0 C 0.0203157645 -0.0887646126 0.6938704064 C3 -0.1393062000 2 N2_0 N 0.0092121291 -0.7787032771 0.6062384747 N -0.4826460000 1 N1_0 N -0.0010005119 -0.4660167971 0.7873167073 N 0.6580224000 2 C4_0 C 0.0001347504 -0.1847498410 0.8136089006 C3 -0.0094750000 2 C6_0 C 0.0124297014 0.0239118072 0.7393633095 C3 -0.1201610000 2 H7_0 H 0.0270982185 -0.0434161675 0.6482955707 H 0.1201610000 0 O0_0 O -0.0210812110 -0.4983996238 0.8427724949 O1 -0.3770620000 2 O1_0 O 0.0118620877 -0.5762198756 0.7477344168 O1 -0.3770620000 2 C5_0 C 0.0019929334 -0.0232440699 0.7997910729 C3 -0.1201610000 2 H4_0 H -0.0060612163 -0.2263275951 0.8596553624 H 0.1201610000 0 H6_0 H 0.0140835025 0.1510085133 0.7277736875 H 0.1201610000 0 H5_0 H -0.0042111449 0.0668709683 0.8350717553 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1612 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3119153290 _cell_length_b 8.4849460331 _cell_length_c 18.6222724721 _cell_angle_alpha 84.3479836791 _cell_angle_beta 88.6895007045 _cell_angle_gamma 64.8370879576 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8098571741 0.7378387970 0.8380510942 S2 -0.0456008000 3 C8_0 C 0.6099081242 0.7356163533 0.8160474234 C3 0.4517458000 2 C11_0 C 0.7329462455 0.8209962339 0.9201253036 C3 0.0995224000 2 N0_0 N 0.5695223194 0.6770342717 0.7559535022 N -0.5066723000 2 C9_0 C 0.4863970808 0.8012873314 0.8704922534 C3 -0.4854364000 2 C1_0 C 0.8519471752 0.8516274192 0.9701985719 C4 -0.1639421000 3 C10_0 C 0.5599455715 0.8465728914 0.9292286073 C3 -0.1193350000 2 C2_0 C 0.6661181846 0.6069056397 0.6976288787 C3 0.4659746000 2 H0_0 H 0.4411509499 0.6870265722 0.7525175596 H 0.3325750000 0 C0_0 C 0.3098179903 0.8205279058 0.8655178689 C2 0.5043514000 1 H1_0 H 0.8904496020 0.9545851187 0.9471661009 H 0.0677642000 0 H2_0 H 0.9764275495 0.7343483252 0.9828934277 H 0.0677642000 0 H3_0 H 0.7848547818 0.8892256330 1.0212814259 H 0.0677642000 0 H8_0 H 0.4864421183 0.8929864025 0.9775625517 H 0.1201610000 0 C3_0 C 0.5853164660 0.5597420837 0.6409625308 C3 -0.3694294000 2 C7_0 C 0.8460786052 0.5772227107 0.6889158375 C3 -0.1393062000 2 N2_0 N 0.1637979686 0.8360682712 0.8591965405 N -0.4826460000 1 N1_0 N 0.4047329250 0.5809546351 0.6429208893 N 0.6580224000 2 C4_0 C 0.6830406791 0.4881230741 0.5803866170 C3 -0.0094750000 2 C6_0 C 0.9398209533 0.5064657307 0.6288996623 C3 -0.1201610000 2 H7_0 H 0.9139491618 0.6111240538 0.7298020147 H 0.1201610000 0 O0_0 O 0.3391880140 0.5495944213 0.5892805519 O1 -0.3770620000 2 O1_0 O 0.3147280173 0.6300212208 0.6988443353 O1 -0.3770620000 2 C5_0 C 0.8583596502 0.4614771708 0.5739705732 C3 -0.1201610000 2 H4_0 H 0.6176699832 0.4537725792 0.5387540074 H 0.1201610000 0 H6_0 H 1.0778540474 0.4876586210 0.6246762041 H 0.1201610000 0 H5_0 H 0.9309533533 0.4067355174 0.5263706356 H 0.1201610000 0 H5_1 H 1.1811900047 0.4272227357 0.9152808520 H 0.1201610000 0 C5_1 C 1.3001409500 0.3707684920 0.8834542951 C3 -0.1201610000 2 C4_1 C 1.4552518453 0.3790273324 0.9033544735 C3 -0.0094750000 2 C6_1 C 1.2992789653 0.2876031408 0.8221460764 C3 -0.1201610000 2 C3_1 C 1.6091326743 0.3086643779 0.8621974928 C3 -0.3694294000 2 H4_1 H 1.4612784157 0.4409429683 0.9509717031 H 0.1201610000 0 C7_1 C 1.4492689494 0.2179198323 0.7807761614 C3 -0.1393062000 2 H6_1 H 1.1801109729 0.2749486731 0.8066439974 H 0.1201610000 0 N1_1 N 1.7631228298 0.3246870225 0.8875138808 N 0.6580224000 2 C2_1 C 1.6088027494 0.2275340353 0.7980949150 C3 0.4659746000 2 H7_1 H 1.4400099686 0.1513966363 0.7351740214 H 0.1201610000 0 O0_1 O 1.9038815643 0.2690726293 0.8511379538 O1 -0.3770620000 2 O1_1 O 1.7552537743 0.3935645743 0.9442743950 O1 -0.3770620000 2 N0_1 N 1.7581718672 0.1627975293 0.7567864591 N -0.5066723000 2 C8_1 C 1.7874836778 0.0881558985 0.6929664477 C3 0.4517458000 2 H0_1 H 1.8648468491 0.1730244032 0.7800557622 H 0.3325750000 0 S0_1 S 1.6310767568 0.0674091598 0.6392260794 S2 -0.0456008000 3 C9_1 C 1.9531994484 0.0226847219 0.6596031288 C3 -0.4854364000 2 C11_1 C 1.7847126038 -0.0284368908 0.5735961805 C3 0.0995224000 2 C0_1 C 2.1046824042 0.0364914009 0.6845638334 C2 0.5043514000 1 C10_1 C 1.9490622147 -0.0446988704 0.5926991124 C3 -0.1193350000 2 C1_1 C 1.7319408011 -0.0815663441 0.5072199840 C4 -0.1639421000 3 N2_1 N 2.2317109322 0.0518003692 0.7014453108 N -0.4826460000 1 H8_1 H 2.0664257495 -0.1055962005 0.5605456103 H 0.1201610000 0 H1_1 H 1.8501452189 -0.1470619010 0.4753175660 H 0.0677642000 0 H2_1 H 1.6380333994 0.0315891671 0.4726280296 H 0.0677642000 0 H3_1 H 1.6709101255 -0.1730938260 0.5194805205 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1613 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1620430449 _cell_length_b 11.8556099134 _cell_length_c 12.9865455642 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.9781816118 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.9246421992 0.7761542212 -0.9705177323 S2 -0.0456008000 3 C8_0 C -1.8956875059 0.7090393268 -0.8469703548 C3 0.4517458000 2 C11_0 C -2.0957885671 0.6874867738 -1.0494931426 C3 0.0995224000 2 N0_0 N -1.7694410726 0.7453035436 -0.7450150864 N -0.5066723000 2 C9_0 C -2.0153338784 0.6195271627 -0.8673532478 C3 -0.4854364000 2 C1_0 C -2.1901396478 0.7056824076 -1.1722815941 C4 -0.1639421000 3 C10_0 C -2.1283019935 0.6080086524 -0.9830115621 C3 -0.1193350000 2 C2_0 C -1.6280956552 0.6810850842 -0.6769686921 C3 0.4659746000 2 H0_0 H -1.7789284319 0.8244397545 -0.7156624219 H 0.3325750000 0 C0_0 C -2.0264687007 0.5504115084 -0.7817257252 C2 0.5043514000 1 H1_0 H -2.1042643115 0.6861506187 -1.2173449627 H 0.0677642000 0 H2_0 H -2.2359942019 0.7931008177 -1.1918946694 H 0.0677642000 0 H3_0 H -2.3067680007 0.6504027663 -1.2054490872 H 0.0677642000 0 H8_0 H -2.2316482958 0.5438257177 -1.0128254739 H 0.1201610000 0 C3_0 C -1.5206875928 0.7118335947 -0.5643748906 C3 -0.3694294000 2 C7_0 C -1.5808335680 0.5809658706 -0.7175502832 C3 -0.1393062000 2 N2_0 N -2.0361303197 0.4926637915 -0.7112296317 N -0.4826460000 1 N1_0 N -1.5534136409 0.8123002876 -0.5137549304 N 0.6580224000 2 C4_0 C -1.3755270950 0.6447816539 -0.4983592118 C3 -0.0094750000 2 C6_0 C -1.4352057091 0.5175365580 -0.6521994287 C3 -0.1201610000 2 H7_0 H -1.6569406519 0.5577122952 -0.8042044122 H 0.1201610000 0 O0_0 O -1.6609684224 0.8845232321 -0.5753047343 O1 -0.3770620000 2 O1_0 O -1.4755538214 0.8258438412 -0.4109755584 O1 -0.3770620000 2 C5_0 C -1.3308570752 0.5487807543 -0.5414857205 C3 -0.1201610000 2 H4_0 H -1.2979032301 0.6722590247 -0.4133317523 H 0.1201610000 0 H6_0 H -1.3994991255 0.4433570200 -0.6886011617 H 0.1201610000 0 H5_0 H -1.2149518760 0.4998934365 -0.4901049738 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1614 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 22.8122989653 _cell_length_b 14.4851272989 _cell_length_c 7.2078968842 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0735947286 0.3555488709 0.8143352893 S2 -0.0456008000 3 C8_0 C -0.1000509513 0.2436989938 0.8139198977 C3 0.4517458000 2 C11_0 C -0.0017204567 0.3200484117 0.8530052330 C3 0.0995224000 2 N0_0 N -0.1562719512 0.2162614760 0.7754920945 N -0.5066723000 2 C9_0 C -0.0539516152 0.1812765343 0.8430020075 C3 -0.4854364000 2 C1_0 C 0.0460139991 0.3900202361 0.8701224900 C4 -0.1639421000 3 C10_0 C 0.0015531678 0.2259075684 0.8637821852 C3 -0.1193350000 2 C2_0 C -0.2088296270 0.2614273037 0.7914387547 C3 0.4659746000 2 H0_0 H -0.1621991547 0.1483552117 0.7341843171 H 0.3325750000 0 C0_0 C -0.0631835077 0.0850605535 0.8502292749 C2 0.5043514000 1 H1_0 H 0.0364761434 0.4413030210 0.9783660503 H 0.0677642000 0 H2_0 H 0.0536078131 0.4273529851 0.7394297126 H 0.0677642000 0 H3_0 H 0.0871625733 0.3557954364 0.9082263339 H 0.0677642000 0 H8_0 H 0.0418873468 0.1876816483 0.8878968043 H 0.1201610000 0 C3_0 C -0.2622858666 0.2150137194 0.7441970870 C3 -0.3694294000 2 C7_0 C -0.2138548481 0.3526124086 0.8590647461 C3 -0.1393062000 2 N2_0 N -0.0716156767 0.0053505658 0.8547863684 N -0.4826460000 1 N1_0 N -0.2635267098 0.1234978202 0.6695145138 N 0.6580224000 2 C4_0 C -0.3167497449 0.2593711687 0.7657887488 C3 -0.0094750000 2 C6_0 C -0.2678937052 0.3941950223 0.8821566838 C3 -0.1201610000 2 H7_0 H -0.1747512976 0.3903264433 0.9002036887 H 0.1201610000 0 O0_0 O -0.3115060852 0.0879630492 0.6271577402 O1 -0.3770620000 2 O1_0 O -0.2156466172 0.0801991585 0.6451771849 O1 -0.3770620000 2 C5_0 C -0.3200079275 0.3480383068 0.8345401877 C3 -0.1201610000 2 H4_0 H -0.3556519077 0.2215449781 0.7232979630 H 0.1201610000 0 H6_0 H -0.2699816334 0.4634676408 0.9401190378 H 0.1201610000 0 H5_0 H -0.3619543323 0.3832207118 0.8494196610 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1615 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.2877353030 _cell_length_b 13.7431858254 _cell_length_c 21.3437146919 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7051746352 0.5766058012 0.9122499180 S2 -0.0456008000 3 C8_0 C 0.8861739198 0.5992574456 0.9491225811 C3 0.4517458000 2 C11_0 C 0.7984294961 0.5414846390 0.8430369585 C3 0.0995224000 2 N0_0 N 0.9102537588 0.6322130392 1.0088793151 N -0.5066723000 2 C9_0 C 1.0153607454 0.5788444900 0.9085085639 C3 -0.4854364000 2 C1_0 C 0.6978733992 0.5131854693 0.7879568112 C4 -0.1639421000 3 C10_0 C 0.9628146287 0.5464524599 0.8483587865 C3 -0.1193350000 2 C2_0 C 0.8073857906 0.6536271906 1.0569566042 C3 0.4659746000 2 H0_0 H 1.0294768565 0.6427228130 1.0224528209 H 0.3325750000 0 C0_0 C 1.1769173137 0.5901025185 0.9276529821 C2 0.5043514000 1 H1_0 H 0.5885653397 0.4739668920 0.8023904661 H 0.0677642000 0 H2_0 H 0.7660951151 0.4646020467 0.7569088299 H 0.0677642000 0 H3_0 H 0.6593242711 0.5773940170 0.7609441004 H 0.0677642000 0 H8_0 H 1.0458086231 0.5274408040 0.8108497300 H 0.1201610000 0 C3_0 C 0.8716529002 0.6824290968 1.1166868590 C3 -0.3694294000 2 C7_0 C 0.6376193790 0.6483328811 1.0516157882 C3 -0.1393062000 2 N2_0 N 1.3088279026 0.6002283223 0.9463049816 N -0.4826460000 1 N1_0 N 1.0409800699 0.6926727383 1.1279014720 N 0.6580224000 2 C4_0 C 0.7686291741 0.7034204287 1.1673182203 C3 -0.0094750000 2 C6_0 C 0.5384127700 0.6700354797 1.1017666706 C3 -0.1201610000 2 H7_0 H 0.5810335167 0.6269227229 1.0077240298 H 0.1201610000 0 O0_0 O 1.1395469742 0.6764147621 1.0834983435 O1 -0.3770620000 2 O1_0 O 1.0899478167 0.7176524224 1.1807588520 O1 -0.3770620000 2 C5_0 C 0.6033996890 0.6974231931 1.1601049524 C3 -0.1201610000 2 H4_0 H 0.8235779164 0.7245250762 1.2115914854 H 0.1201610000 0 H6_0 H 0.4079492474 0.6664554971 1.0955317816 H 0.1201610000 0 H5_0 H 0.5231892482 0.7152474606 1.1988606702 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1616 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4191738013 _cell_length_b 7.2500258662 _cell_length_c 15.4755348660 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.3706819867 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3142280151 0.0884370780 0.2383505192 S2 -0.0456008000 3 C8_0 C -0.3549739497 0.1862180096 0.3464900980 C3 0.4517458000 2 C11_0 C -0.1552197539 0.1216762320 0.2148946523 C3 0.0995224000 2 N0_0 N -0.4728861924 0.2012264294 0.4113980327 N -0.5066723000 2 C9_0 C -0.2473905257 0.2448241313 0.3630021250 C3 -0.4854364000 2 C1_0 C -0.0618276357 0.0590448948 0.1255178311 C4 -0.1639421000 3 C10_0 C -0.1347053452 0.2064596754 0.2873612667 C3 -0.1193350000 2 C2_0 C -0.5880425415 0.1607541620 0.4074672777 C3 0.4659746000 2 H0_0 H -0.4799318650 0.2463965942 0.4766547730 H 0.3325750000 0 C0_0 C -0.2551226795 0.3272775120 0.4471581372 C2 0.5043514000 1 H1_0 H -0.0708811459 -0.0893046316 0.1144715154 H 0.0677642000 0 H2_0 H 0.0328455975 0.0864664995 0.1249401290 H 0.0677642000 0 H3_0 H -0.0747267276 0.1295510951 0.0666633102 H 0.0677642000 0 H8_0 H -0.0417372866 0.2409602827 0.2868846540 H 0.1201610000 0 C3_0 C -0.6973857918 0.1675558861 0.4895522146 C3 -0.3694294000 2 C7_0 C -0.6067819193 0.1152682073 0.3244435089 C3 -0.1393062000 2 N2_0 N -0.2662936194 0.3948826386 0.5184115637 N -0.4826460000 1 N1_0 N -0.6943663954 0.2298763604 0.5766703406 N 0.6580224000 2 C4_0 C -0.8152202203 0.1194511710 0.4869069794 C3 -0.0094750000 2 C6_0 C -0.7241524893 0.0724887624 0.3230807949 C3 -0.1201610000 2 H7_0 H -0.5288210214 0.1204216481 0.2590661786 H 0.1201610000 0 O0_0 O -0.7941231335 0.2419544513 0.6440803693 O1 -0.3770620000 2 O1_0 O -0.5906961026 0.2747700978 0.5834759214 O1 -0.3770620000 2 C5_0 C -0.8292469022 0.0705809360 0.4049575552 C3 -0.1201610000 2 H4_0 H -0.8941739076 0.1251800409 0.5515557797 H 0.1201610000 0 H6_0 H -0.7345134188 0.0446440995 0.2570041925 H 0.1201610000 0 H5_0 H -0.9209667323 0.0340816180 0.4033757874 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1617 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.8225359870 _cell_length_b 14.8267521036 _cell_length_c 20.3734253211 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4727003297 0.1629101271 0.2811439044 S2 -0.0456008000 3 C8_0 C 0.5630589550 0.0576873832 0.2931418153 C3 0.4517458000 2 C11_0 C 0.4721353345 0.1517177666 0.1964983384 C3 0.0995224000 2 N0_0 N 0.6118463581 0.0216792827 0.3524889892 N -0.5066723000 2 C9_0 C 0.5895188675 0.0150174353 0.2324308765 C3 -0.4854364000 2 C1_0 C 0.4085977405 0.2267170077 0.1545620939 C4 -0.1639421000 3 C10_0 C 0.5376591790 0.0699814943 0.1782713489 C3 -0.1193350000 2 C2_0 C 0.6157327150 0.0602034334 0.4137149431 C3 0.4659746000 2 H0_0 H 0.6803548168 -0.0379212961 0.3512002343 H 0.3325750000 0 C0_0 C 0.6677751416 -0.0700108765 0.2248644797 C2 0.5043514000 1 H1_0 H 0.2753186050 0.2443995871 0.1653946304 H 0.0677642000 0 H2_0 H 0.4168101240 0.2069099439 0.1028210300 H 0.0677642000 0 H3_0 H 0.4851878992 0.2878974171 0.1623318903 H 0.0677642000 0 H8_0 H 0.5509087836 0.0499341029 0.1271802569 H 0.1201610000 0 C3_0 C 0.7140041923 0.0210679328 0.4659479410 C3 -0.3694294000 2 C7_0 C 0.5263353447 0.1404390140 0.4289452133 C3 -0.1393062000 2 N2_0 N 0.7352625717 -0.1398122119 0.2172185061 N -0.4826460000 1 N1_0 N 0.8045093933 -0.0623270665 0.4592773408 N 0.6580224000 2 C4_0 C 0.7285751319 0.0651243212 0.5267502045 C3 -0.0094750000 2 C6_0 C 0.5442289480 0.1831857377 0.4888559417 C3 -0.1201610000 2 H7_0 H 0.4396753056 0.1697394755 0.3931734365 H 0.1201610000 0 O0_0 O 0.8026509274 -0.1029132865 0.4045693168 O1 -0.3770620000 2 O1_0 O 0.8840404175 -0.0934287561 0.5074100685 O1 -0.3770620000 2 C5_0 C 0.6486878419 0.1465159583 0.5382070263 C3 -0.1201610000 2 H4_0 H 0.8061567404 0.0334486981 0.5644076067 H 0.1201610000 0 H6_0 H 0.4765517528 0.2464085592 0.4969408586 H 0.1201610000 0 H5_0 H 0.6654159020 0.1801346261 0.5852250537 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1618 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3359315275 _cell_length_b 9.0455691248 _cell_length_c 9.9954788335 _cell_angle_alpha 70.5498365037 _cell_angle_beta 105.4861506178 _cell_angle_gamma 90.6804340843 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2623830733 0.8194927616 0.4641329559 S2 -0.0456008000 3 C8_0 C 0.2052399349 0.6457708966 0.4324253028 C3 0.4517458000 2 C11_0 C 0.1264410170 0.9353804180 0.2891597110 C3 0.0995224000 2 N0_0 N 0.2677672202 0.4952893761 0.5265339318 N -0.5066723000 2 C9_0 C 0.0793275845 0.6786705815 0.2908716527 C3 -0.4854364000 2 C1_0 C 0.1209098423 1.1099777781 0.2430253938 C4 -0.1639421000 3 C10_0 C 0.0370395701 0.8434741438 0.2114952679 C3 -0.1193350000 2 C2_0 C 0.3921522632 0.4377626538 0.6650629900 C3 0.4659746000 2 H0_0 H 0.2164333289 0.4044994411 0.4891732597 H 0.3325750000 0 C0_0 C 0.0043988080 0.5599654225 0.2355336817 C2 0.5043514000 1 H1_0 H 0.2644031037 1.1503560320 0.2541635530 H 0.0677642000 0 H2_0 H 0.0551144471 1.1564168982 0.3089636545 H 0.0677642000 0 H3_0 H 0.0383814203 1.1626571837 0.1269968177 H 0.0677642000 0 H8_0 H -0.0575839379 0.8908997560 0.0999578008 H 0.1201610000 0 C3_0 C 0.4285099180 0.2710564129 0.7413301767 C3 -0.3694294000 2 C7_0 C 0.4894475197 0.5354182410 0.7401902734 C3 -0.1393062000 2 N2_0 N -0.0595111063 0.4599384927 0.1919147552 N -0.4826460000 1 N1_0 N 0.3470955368 0.1576080744 0.6758903837 N 0.6580224000 2 C4_0 C 0.5489720940 0.2111331368 0.8862224501 C3 -0.0094750000 2 C6_0 C 0.6087753931 0.4734900083 0.8821174095 C3 -0.1201610000 2 H7_0 H 0.4700473289 0.6624424333 0.6867806832 H 0.1201610000 0 O0_0 O 0.2384395928 0.2053165478 0.5450357883 O1 -0.3770620000 2 O1_0 O 0.3853209778 0.0145786052 0.7480305265 O1 -0.3770620000 2 C5_0 C 0.6368751858 0.3104429417 0.9578115638 C3 -0.1201610000 2 H4_0 H 0.5720649218 0.0841872762 0.9390296486 H 0.1201610000 0 H6_0 H 0.6823452451 0.5521740740 0.9365289361 H 0.1201610000 0 H5_0 H 0.7278672212 0.2642128768 1.0706032583 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1619 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.4781310825 _cell_length_b 12.2010284779 _cell_length_c 14.7610720685 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.9820089774 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7412801329 0.2443334805 -0.9417613554 S2 -0.0456008000 3 C8_0 C 0.7706904349 0.1525062033 -1.0363318393 C3 0.4517458000 2 C11_0 C 0.7787135878 0.3574284887 -1.0202058569 C3 0.0995224000 2 N0_0 N 0.7563523295 0.0404465126 -1.0298626389 N -0.5066723000 2 C9_0 C 0.8128590719 0.2089031067 -1.1268049154 C3 -0.4854364000 2 C1_0 C 0.7534534655 0.4707111422 -0.9783190401 C4 -0.1639421000 3 C10_0 C 0.8182757955 0.3248824175 -1.1162614191 C3 -0.1193350000 2 C2_0 C 0.7320852340 -0.0321400799 -0.9544902781 C3 0.4659746000 2 H0_0 H 0.7721868911 -0.0006153222 -1.0947746245 H 0.3325750000 0 C0_0 C 0.8467118722 0.1526820773 -1.2164589124 C2 0.5043514000 1 H1_0 H 0.5942063140 0.4949058723 -0.9437284242 H 0.0677642000 0 H2_0 H 0.8376751478 0.5285308333 -1.0399737071 H 0.0677642000 0 H3_0 H 0.8043743082 0.4773115152 -0.9195870123 H 0.0677642000 0 H8_0 H 0.8531884578 0.3818391875 -1.1787593499 H 0.1201610000 0 C3_0 C 0.7197971342 -0.1474205194 -0.9702355397 C3 -0.3694294000 2 C7_0 C 0.7193755951 -0.0003729728 -0.8595435784 C3 -0.1393062000 2 N2_0 N 0.8733832030 0.1017643719 -1.2887969140 N -0.4826460000 1 N1_0 N 0.7281011466 -0.1912432839 -1.0623918966 N 0.6580224000 2 C4_0 C 0.6986762113 -0.2238456006 -0.8947698798 C3 -0.0094750000 2 C6_0 C 0.7002614515 -0.0773722985 -0.7867979460 C3 -0.1201610000 2 H7_0 H 0.7277888561 0.0860173037 -0.8437128537 H 0.1201610000 0 O0_0 O 0.6976357420 -0.2904712432 -1.0676665602 O1 -0.3770620000 2 O1_0 O 0.7656591288 -0.1273677931 -1.1371099841 O1 -0.3770620000 2 C5_0 C 0.6906755687 -0.1900120286 -0.8038358775 C3 -0.1201610000 2 H4_0 H 0.6921659521 -0.3101159873 -0.9113879951 H 0.1201610000 0 H6_0 H 0.6952249438 -0.0504639307 -0.7152532772 H 0.1201610000 0 H5_0 H 0.6812191978 -0.2494669821 -0.7468711188 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1620 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 7.1983367717 _cell_length_b 42.7728757094 _cell_length_c 3.9026752528 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8049505521 0.0916790060 1.1320352247 S2 -0.0456008000 3 C8_0 C 1.0210169461 0.1016424290 0.9735966330 C3 0.4517458000 2 C11_0 C 0.8305911576 0.0526240607 1.0173130879 C3 0.0995224000 2 N0_0 N 1.1042685701 0.1304454024 0.9807024548 N -0.5066723000 2 C9_0 C 1.1080230301 0.0753917452 0.8291677861 C3 -0.4854364000 2 C1_0 C 0.6825131332 0.0292675346 1.0939238961 C4 -0.1639421000 3 C10_0 C 0.9973552096 0.0478565453 0.8572919678 C3 -0.1193350000 2 C2_0 C 1.0463904434 0.1588735059 1.1010157101 C3 0.4659746000 2 H0_0 H 1.2363008316 0.1319641666 0.8748759478 H 0.3325750000 0 C0_0 C 1.2826518267 0.0767921393 0.6681689043 C2 0.5043514000 1 H1_0 H 0.5515649847 0.0352776374 0.9654234509 H 0.0677642000 0 H2_0 H 0.6525347879 0.0280164739 1.3693344726 H 0.0677642000 0 H3_0 H 0.7272385193 0.0060465355 1.0071077538 H 0.0677642000 0 H8_0 H 1.0414093672 0.0253674582 0.7559795553 H 0.1201610000 0 C3_0 C 1.1651112585 0.1856892333 1.0678595756 C3 -0.3694294000 2 C7_0 C 0.8723696382 0.1637151220 1.2600651141 C3 -0.1393062000 2 N2_0 N 1.4269809857 0.0783500402 0.5304127494 N -0.4826460000 1 N1_0 N 1.3448481078 0.1842599813 0.9097321570 N 0.6580224000 2 C4_0 C 1.1067316999 0.2152244942 1.1838456607 C3 -0.0094750000 2 C6_0 C 0.8187056978 0.1929238566 1.3766940270 C3 -0.1201610000 2 H7_0 H 0.7763788883 0.1443300122 1.2935027744 H 0.1201610000 0 O0_0 O 1.4023752325 0.1586143411 0.7851323160 O1 -0.3770620000 2 O1_0 O 1.4417218365 0.2084185302 0.8948181463 O1 -0.3770620000 2 C5_0 C 0.9356020543 0.2189831411 1.3377838172 C3 -0.1201610000 2 H4_0 H 1.1997602471 0.2349331676 1.1449396977 H 0.1201610000 0 H6_0 H 0.6841438728 0.1954124938 1.5017600360 H 0.1201610000 0 H5_0 H 0.8928751567 0.2420549283 1.4246758789 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1621 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.4124522275 _cell_length_b 3.9826149124 _cell_length_c 16.6210555593 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.4669244348 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7837501676 0.6928108195 -0.1708743079 S2 -0.0456008000 3 C8_0 C -0.7972128610 0.8629030273 -0.2644697249 C3 0.4517458000 2 C11_0 C -0.8720826179 0.7810109970 -0.1340575125 C3 0.0995224000 2 N0_0 N -0.7483242715 0.8793574879 -0.3304460090 N -0.5066723000 2 C9_0 C -0.8680909102 0.9907758309 -0.2655415188 C3 -0.4854364000 2 C1_0 C -0.8974329497 0.6821256457 -0.0506936700 C4 -0.1639421000 3 C10_0 C -0.9097572046 0.9409999083 -0.1913047260 C3 -0.1193350000 2 C2_0 C -0.6781109524 0.7715544277 -0.3422629613 C3 0.4659746000 2 H0_0 H -0.7663777039 0.9903655144 -0.3819954752 H 0.3325750000 0 C0_0 C -0.8939841804 1.1567966826 -0.3328107672 C2 0.5043514000 1 H1_0 H -0.8697880762 0.8233567641 -0.0047338846 H 0.0677642000 0 H2_0 H -0.8883696343 0.4145251882 -0.0394122072 H 0.0677642000 0 H3_0 H -0.9559273264 0.7330053992 -0.0416412587 H 0.0677642000 0 H8_0 H -0.9660187025 1.0209305344 -0.1807028064 H 0.1201610000 0 C3_0 C -0.6381543401 0.8213124562 -0.4183860706 C3 -0.3694294000 2 C7_0 C -0.6405873341 0.6078800205 -0.2815432171 C3 -0.1393062000 2 N2_0 N -0.9150096065 1.3015191338 -0.3881220416 N -0.4826460000 1 N1_0 N -0.6684963453 0.9870967607 -0.4854512677 N 0.6580224000 2 C4_0 C -0.5655902281 0.7139255314 -0.4301116784 C3 -0.0094750000 2 C6_0 C -0.5694150069 0.5021015685 -0.2949847624 C3 -0.1201610000 2 H7_0 H -0.6675370423 0.5623344496 -0.2225191928 H 0.1201610000 0 O0_0 O -0.6302205708 1.0256261383 -0.5495422884 O1 -0.3770620000 2 O1_0 O -0.7335410492 1.0931427947 -0.4778001939 O1 -0.3770620000 2 C5_0 C -0.5307553819 0.5546919054 -0.3695210986 C3 -0.1201610000 2 H4_0 H -0.5379515104 0.7623372407 -0.4886105074 H 0.1201610000 0 H6_0 H -0.5434051312 0.3770428757 -0.2460494167 H 0.1201610000 0 H5_0 H -0.4743780985 0.4736327722 -0.3795157844 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1622 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 6.6853792205 _cell_length_b 4.7961178531 _cell_length_c 18.8115397567 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.2229843633 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3241146672 0.0479961698 0.8099808787 S2 -0.0456008000 3 C8_0 C -1.1463297714 -0.1796788340 0.8321541090 C3 0.4517458000 2 C11_0 C -1.1603891030 0.1543655115 0.7304002558 C3 0.0995224000 2 N0_0 N -1.1696229911 -0.3528844896 0.8912881905 N -0.5066723000 2 C9_0 C -0.9646685480 -0.1701628085 0.7793113784 C3 -0.4854364000 2 C1_0 C -1.2294464333 0.3593820150 0.6809829671 C4 -0.1639421000 3 C10_0 C -0.9761465117 0.0205566303 0.7220449871 C3 -0.1193350000 2 C2_0 C -1.3313726724 -0.4054975716 0.9470191512 C3 0.4659746000 2 H0_0 H -1.0461740533 -0.4800557243 0.8945494437 H 0.3325750000 0 C0_0 C -0.7964619687 -0.3422808359 0.7830257512 C2 0.5043514000 1 H1_0 H -1.2680295627 0.5623122958 0.7071632492 H 0.0677642000 0 H2_0 H -1.3660311515 0.2862192735 0.6626240508 H 0.0677642000 0 H3_0 H -1.1081399289 0.3890600987 0.6328112449 H 0.0677642000 0 H8_0 H -0.8510503221 0.0558189787 0.6759768246 H 0.1201610000 0 C3_0 C -1.3131032603 -0.6116214774 1.0007863495 C3 -0.3694294000 2 C7_0 C -1.5208238980 -0.2650672145 0.9557794200 C3 -0.1393062000 2 N2_0 N -0.6610243250 -0.4917118835 0.7876023310 N -0.4826460000 1 N1_0 N -1.1313444412 -0.7725943153 0.9983229284 N 0.6580224000 2 C4_0 C -1.4771952076 -0.6671698646 1.0588163446 C3 -0.0094750000 2 C6_0 C -1.6802326041 -0.3228930399 1.0132953032 C3 -0.1201610000 2 H7_0 H -1.5445623918 -0.1075386456 0.9167988809 H 0.1201610000 0 O0_0 O -0.9802573125 -0.7402379263 0.9459964821 O1 -0.3770620000 2 O1_0 O -1.1249834115 -0.9444072288 1.0477902205 O1 -0.3770620000 2 C5_0 C -1.6595001857 -0.5253153455 1.0654136924 C3 -0.1201610000 2 H4_0 H -1.4545843887 -0.8256266792 1.0977571669 H 0.1201610000 0 H6_0 H -1.8225936562 -0.2067519296 1.0176829793 H 0.1201610000 0 H5_0 H -1.7858669344 -0.5723740947 1.1102626928 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1623 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.9778873922 _cell_length_b 8.0138278740 _cell_length_c 21.7673634314 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0686352885 0.8955800310 0.3915009104 S2 -0.0456008000 3 C8_0 C 0.0513090854 0.8437245194 0.3951213067 C3 0.4517458000 2 C11_0 C -0.0559277235 1.0012616879 0.3223575480 C3 0.0995224000 2 N0_0 N 0.0952348116 0.7532492514 0.4403832688 N -0.5066723000 2 C9_0 C 0.0988156275 0.9040412196 0.3428054810 C3 -0.4854364000 2 C1_0 C -0.1397532138 1.0884627756 0.2947702024 C4 -0.1639421000 3 C10_0 C 0.0368114610 0.9942674039 0.3023872034 C3 -0.1193350000 2 C2_0 C 0.0641387150 0.7059363862 0.4974573416 C3 0.4659746000 2 H0_0 H 0.1642815370 0.7123293765 0.4320693000 H 0.3325750000 0 C0_0 C 0.1965541095 0.8745294766 0.3313550767 C2 0.5043514000 1 H1_0 H -0.1704771253 1.1800984889 0.3268154756 H 0.0677642000 0 H2_0 H -0.1964443557 1.0008592315 0.2813280155 H 0.0677642000 0 H3_0 H -0.1172330922 1.1544841202 0.2531148647 H 0.0677642000 0 H8_0 H 0.0621071488 1.0560625318 0.2609325550 H 0.1201610000 0 C3_0 C 0.1214608688 0.5987346041 0.5351605066 C3 -0.3694294000 2 C7_0 C -0.0242984655 0.7580940894 0.5224025143 C3 -0.1393062000 2 N2_0 N 0.2769851406 0.8452037480 0.3207030446 N -0.4826460000 1 N1_0 N 0.2105804160 0.5303967917 0.5148655138 N 0.6580224000 2 C4_0 C 0.0907583258 0.5516607001 0.5942455700 C3 -0.0094750000 2 C6_0 C -0.0538737897 0.7081602953 0.5801287113 C3 -0.1201610000 2 H7_0 H -0.0704527076 0.8422302422 0.4968097071 H 0.1201610000 0 O0_0 O 0.2462393208 0.5788217751 0.4643546206 O1 -0.3770620000 2 O1_0 O 0.2513653328 0.4226734930 0.5470267970 O1 -0.3770620000 2 C5_0 C 0.0036466605 0.6047272299 0.6167972107 C3 -0.1201610000 2 H4_0 H 0.1377195224 0.4709070011 0.6207359044 H 0.1201610000 0 H6_0 H -0.1224601715 0.7511529168 0.5976290588 H 0.1201610000 0 H5_0 H -0.0208785095 0.5684199952 0.6623536954 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1624 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1398253118 _cell_length_b 9.9077721470 _cell_length_c 16.8068455571 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.5617662290 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7962783913 0.8282446517 -0.3257609155 S2 -0.0456008000 3 C8_0 C -0.7941205304 0.8578853383 -0.4270975769 C3 0.4517458000 2 C11_0 C -0.8708465595 0.6622524789 -0.3393959418 C3 0.0995224000 2 N0_0 N -0.7468054264 0.9757531582 -0.4636057363 N -0.5066723000 2 C9_0 C -0.8513773979 0.7411902779 -0.4698467652 C3 -0.4854364000 2 C1_0 C -0.8999749769 0.5722495957 -0.2706308177 C4 -0.1639421000 3 C10_0 C -0.8942467563 0.6320408098 -0.4188632935 C3 -0.1193350000 2 C2_0 C -0.6907949139 1.0992864898 -0.4335591088 C3 0.4659746000 2 H0_0 H -0.7560140177 0.9763176577 -0.5255225148 H 0.3325750000 0 C0_0 C -0.8660115149 0.7309588451 -0.5536838446 C2 0.5043514000 1 H1_0 H -0.9555947323 0.4751669351 -0.2931988648 H 0.0677642000 0 H2_0 H -0.9984913183 0.6165427010 -0.2311011330 H 0.0677642000 0 H3_0 H -0.7690336365 0.5533330283 -0.2333845734 H 0.0677642000 0 H8_0 H -0.9406822775 0.5332813526 -0.4404543519 H 0.1201610000 0 C3_0 C -0.6587700042 1.2090817754 -0.4865251984 C3 -0.3694294000 2 C7_0 C -0.6632146721 1.1270671206 -0.3509901104 C3 -0.1393062000 2 N2_0 N -0.8797830006 0.7178518782 -0.6231838041 N -0.4826460000 1 N1_0 N -0.6736952908 1.1952949833 -0.5717997961 N 0.6580224000 2 C4_0 C -0.6091087199 1.3374896364 -0.4563235463 C3 -0.0094750000 2 C6_0 C -0.6131583565 1.2541448657 -0.3225374128 C3 -0.1201610000 2 H7_0 H -0.6822170556 1.0473692005 -0.3079793773 H 0.1201610000 0 O0_0 O -0.7189335625 1.0816287703 -0.6024713590 O1 -0.3770620000 2 O1_0 O -0.6401222392 1.2941282926 -0.6142130712 O1 -0.3770620000 2 C5_0 C -0.5859208290 1.3610868826 -0.3752465103 C3 -0.1201610000 2 H4_0 H -0.5902986602 1.4166939700 -0.4996912143 H 0.1201610000 0 H6_0 H -0.5970814673 1.2698802765 -0.2581218600 H 0.1201610000 0 H5_0 H -0.5463175647 1.4612027514 -0.3531573035 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1625 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 41.6372668747 _cell_length_b 28.9598969305 _cell_length_c 3.8973731568 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0403203997 -0.3272283581 0.4731607413 S2 -0.0456008000 3 C8_0 C -0.0545680493 -0.3828860719 0.5316574880 C3 0.4517458000 2 C11_0 C -0.0025605378 -0.3408235795 0.6340588730 C3 0.0995224000 2 N0_0 N -0.0839300760 -0.3991307226 0.4249996984 N -0.5066723000 2 C9_0 C -0.0304855919 -0.4107054199 0.6742502799 C3 -0.4854364000 2 C1_0 C 0.0223024329 -0.3039158830 0.6662937277 C4 -0.1639421000 3 C10_0 C -0.0010314672 -0.3863251522 0.7278076177 C3 -0.1193350000 2 C2_0 C -0.1115295354 -0.3752358111 0.3466494088 C3 0.4659746000 2 H0_0 H -0.0857766118 -0.4338392282 0.3657819539 H 0.3325750000 0 C0_0 C -0.0356858823 -0.4572795603 0.7664015576 C2 0.5043514000 1 H1_0 H 0.0438602242 -0.3173226597 0.7931932969 H 0.0677642000 0 H2_0 H 0.0135124858 -0.2746303411 0.8196647311 H 0.0677642000 0 H3_0 H 0.0299547562 -0.2900770544 0.4165863724 H 0.0677642000 0 H8_0 H 0.0201316525 -0.4027501267 0.8370358484 H 0.1201610000 0 C3_0 C -0.1376762772 -0.3973457274 0.1724109857 C3 -0.3694294000 2 C7_0 C -0.1158964327 -0.3284987499 0.4372922871 C3 -0.1393062000 2 N2_0 N -0.0404581170 -0.4954247660 0.8515169819 N -0.4826460000 1 N1_0 N -0.1364734819 -0.4446671281 0.0681014588 N 0.6580224000 2 C4_0 C -0.1657059038 -0.3725942569 0.0898665169 C3 -0.0094750000 2 C6_0 C -0.1439476136 -0.3051942975 0.3589702813 C3 -0.1201610000 2 H7_0 H -0.0975983545 -0.3105173550 0.5853336731 H 0.1201610000 0 O0_0 O -0.1125747532 -0.4690405148 0.1551934932 O1 -0.3770620000 2 O1_0 O -0.1586678742 -0.4611100075 -0.1094935339 O1 -0.3770620000 2 C5_0 C -0.1689958219 -0.3268051979 0.1792149528 C3 -0.1201610000 2 H4_0 H -0.1845270855 -0.3908945631 -0.0469782562 H 0.1201610000 0 H6_0 H -0.1466028872 -0.2698136810 0.4470808815 H 0.1201610000 0 H5_0 H -0.1905508024 -0.3074906539 0.1133688389 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1626 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8922477532 _cell_length_b 38.7509574242 _cell_length_c 8.7807988771 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.7920620827 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2196534715 0.1549117900 0.6293784852 S2 -0.0456008000 3 C8_0 C -1.5281283656 0.1473286339 0.8310889749 C3 0.4517458000 2 C11_0 C -1.1171212623 0.1963672422 0.6746325438 C3 0.0995224000 2 N0_0 N -1.7292756781 0.1177926605 0.8928398036 N -0.5066723000 2 C9_0 C -1.5480929906 0.1763423179 0.9299822225 C3 -0.4854364000 2 C1_0 C -0.8538052555 0.2189921021 0.5430787827 C4 -0.1639421000 3 C10_0 C -1.3116865943 0.2037650745 0.8385809381 C3 -0.1193350000 2 C2_0 C -1.7777834077 0.0883151189 0.8168787073 C3 0.4659746000 2 H0_0 H -1.8844211447 0.1169518141 1.0197699399 H 0.3325750000 0 C0_0 C -1.7932569371 0.1785196423 1.0980412718 C2 0.5043514000 1 H1_0 H -0.9725749795 0.2270290080 0.4539182709 H 0.0677642000 0 H2_0 H -0.5891602647 0.2059021564 0.4705055095 H 0.0677642000 0 H3_0 H -0.7968605294 0.2420929030 0.6015820844 H 0.0677642000 0 H8_0 H -1.2884840649 0.2282751552 0.8939633098 H 0.1201610000 0 C3_0 C -2.0144789123 0.0611533884 0.9137449823 C3 -0.3694294000 2 C7_0 C -1.6092269076 0.0829401431 0.6438643829 C3 -0.1393062000 2 N2_0 N -2.0041074010 0.1805699812 1.2365710971 N -0.4826460000 1 N1_0 N -2.2266320848 0.0641272323 1.0888188083 N 0.6580224000 2 C4_0 C -2.0569951995 0.0303226220 0.8387718186 C3 -0.0094750000 2 C6_0 C -1.6600866316 0.0525803807 0.5723011665 C3 -0.1201610000 2 H7_0 H -1.4370765521 0.1029480249 0.5627533562 H 0.1201610000 0 O0_0 O -2.1831497129 0.0903677178 1.1656634754 O1 -0.3770620000 2 O1_0 O -2.4528060656 0.0408474179 1.1623126867 O1 -0.3770620000 2 C5_0 C -1.8796837688 0.0257450002 0.6698205295 C3 -0.1201610000 2 H4_0 H -2.2344636846 0.0102623780 0.9167670370 H 0.1201610000 0 H6_0 H -1.5299522637 0.0500598820 0.4378805377 H 0.1201610000 0 H5_0 H -1.9151663996 0.0016214045 0.6143124415 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1627 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 40.5215391624 _cell_length_b 7.3116985710 _cell_length_c 16.1596580324 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0211980358 0.2258488930 -0.5379477715 S2 -0.0456008000 3 C8_0 C 0.0254253555 0.2187291140 -0.6445091663 C3 0.4517458000 2 C11_0 C -0.0204629986 0.2809393361 -0.5434709177 C3 0.0995224000 2 N0_0 N 0.0546414782 0.1961056589 -0.6866418709 N -0.5066723000 2 C9_0 C -0.0048752973 0.2570342883 -0.6825295631 C3 -0.4854364000 2 C1_0 C -0.0409088596 0.2999794394 -0.4674464257 C4 -0.1639421000 3 C10_0 C -0.0305255430 0.2936509970 -0.6240415118 C3 -0.1193350000 2 C2_0 C 0.0846408027 0.1340833806 -0.6591431163 C3 0.4659746000 2 H0_0 H 0.0561185005 0.2469428211 -0.7461974910 H 0.3325750000 0 C0_0 C -0.0104542245 0.2559870336 -0.7685358983 C2 0.5043514000 1 H1_0 H -0.0401428210 0.1755299034 -0.4294247752 H 0.0677642000 0 H2_0 H -0.0665520674 0.3257645895 -0.4855846636 H 0.0677642000 0 H3_0 H -0.0325456369 0.4131381574 -0.4278865286 H 0.0677642000 0 H8_0 H -0.0558165932 0.3254378773 -0.6416007613 H 0.1201610000 0 C3_0 C 0.1139756773 0.1588540168 -0.7074740092 C3 -0.3694294000 2 C7_0 C 0.0883479701 0.0424470612 -0.5827596591 C3 -0.1393062000 2 N2_0 N -0.0166046197 0.2540340706 -0.8393729030 N -0.4826460000 1 N1_0 N 0.1137307493 0.2454825212 -0.7870258543 N 0.6580224000 2 C4_0 C 0.1447100601 0.0985473242 -0.6776895585 C3 -0.0094750000 2 C6_0 C 0.1187776113 -0.0172795762 -0.5549039516 C3 -0.1201610000 2 H7_0 H 0.0665829903 0.0142342189 -0.5456702484 H 0.1201610000 0 O0_0 O 0.1402108057 0.2663574009 -0.8254396626 O1 -0.3770620000 2 O1_0 O 0.0865647704 0.2998810090 -0.8171036743 O1 -0.3770620000 2 C5_0 C 0.1474285695 0.0119171171 -0.6020634790 C3 -0.1201610000 2 H4_0 H 0.1662545148 0.1209624309 -0.7163627389 H 0.1201610000 0 H6_0 H 0.1201900185 -0.0870372860 -0.4952769903 H 0.1201610000 0 H5_0 H 0.1714768673 -0.0347377610 -0.5808458970 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1628 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d d' _symmetry_Int_Tables_number 70 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 -x+1/4,-y+1/4,-z+1/4 6 x+1/4,y+1/4,-z+1/4 7 x+1/4,-y+1/4,z+1/4 8 -x+1/4,y+1/4,z+1/4 9 x,y+1/2,z+1/2 10 -x,-y+1/2,z+1/2 11 -x,y+1/2,-z+1/2 12 x,-y+1/2,-z+1/2 13 -x+1/4,-y+3/4,-z+3/4 14 x+1/4,y+3/4,-z+3/4 15 x+1/4,-y+3/4,z+3/4 16 -x+1/4,y+3/4,z+3/4 17 x+1/2,y,z+1/2 18 -x+1/2,-y,z+1/2 19 -x+1/2,y,-z+1/2 20 x+1/2,-y,-z+1/2 21 -x+3/4,-y+1/4,-z+3/4 22 x+3/4,y+1/4,-z+3/4 23 x+3/4,-y+1/4,z+3/4 24 -x+3/4,y+1/4,z+3/4 25 x+1/2,y+1/2,z 26 -x+1/2,-y+1/2,z 27 -x+1/2,y+1/2,-z 28 x+1/2,-y+1/2,-z 29 -x+3/4,-y+3/4,-z+1/4 30 x+3/4,y+3/4,-z+1/4 31 x+3/4,-y+3/4,z+1/4 32 -x+3/4,y+3/4,z+1/4 _cell_length_a 24.6156353586 _cell_length_b 13.4511601269 _cell_length_c 28.4643251986 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3855468433 0.0827612273 0.1697564379 S2 -0.0456008000 3 C8_0 C 0.3808977578 0.1368207940 0.1148090833 C3 0.4517458000 2 C11_0 C 0.4245027781 -0.0161295611 0.1492459608 C3 0.0995224000 2 N0_0 N 0.3515059350 0.2195832342 0.1025894689 N -0.5066723000 2 C9_0 C 0.4093755662 0.0794782758 0.0817728485 C3 -0.4854364000 2 C1_0 C 0.4446203260 -0.0938158025 0.1822704195 C4 -0.1639421000 3 C10_0 C 0.4331502513 -0.0074694953 0.1019212044 C3 -0.1193350000 2 C2_0 C 0.3252170052 0.2890093098 0.1293307371 C3 0.4659746000 2 H0_0 H 0.3455534329 0.2320245950 0.0670440815 H 0.3325750000 0 C0_0 C 0.4156394196 0.1103276454 0.0347497369 C2 0.5043514000 1 H1_0 H 0.4800736053 -0.1309941003 0.1669313856 H 0.0677642000 0 H2_0 H 0.4134062252 -0.1500393473 0.1897898284 H 0.0677642000 0 H3_0 H 0.4572489724 -0.0623705518 0.2160886370 H 0.0677642000 0 H8_0 H 0.4557923345 -0.0613441391 0.0812916602 H 0.1201610000 0 C3_0 C 0.2889744765 0.3592521897 0.1079940425 C3 -0.3694294000 2 C7_0 C 0.3317456683 0.2959721277 0.1785828276 C3 -0.1393062000 2 N2_0 N 0.4217190673 0.1404985525 -0.0035070164 N -0.4826460000 1 N1_0 N 0.2791780137 0.3622535643 0.0581908580 N 0.6580224000 2 C4_0 C 0.2600729189 0.4279367694 0.1354553496 C3 -0.0094750000 2 C6_0 C 0.3036929661 0.3657376221 0.2047989185 C3 -0.1201610000 2 H7_0 H 0.3609746524 0.2477369473 0.1959858739 H 0.1201610000 0 O0_0 O 0.3086850283 0.3094666350 0.0314256945 O1 -0.3770620000 2 O1_0 O 0.2423070628 0.4159991248 0.0425414098 O1 -0.3770620000 2 C5_0 C 0.2667960386 0.4316203720 0.1835767723 C3 -0.1201610000 2 H4_0 H 0.2322900577 0.4777875942 0.1174067342 H 0.1201610000 0 H6_0 H 0.3110050326 0.3700558143 0.2424979325 H 0.1201610000 0 H5_0 H 0.2444658242 0.4860869464 0.2043003715 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1629 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5471136225 _cell_length_b 9.8432345839 _cell_length_c 16.8691037859 _cell_angle_alpha 89.1331489366 _cell_angle_beta 79.5318887112 _cell_angle_gamma 103.4549187713 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0714889920 0.8415701429 0.2797277041 S2 -0.0456008000 3 C8_0 C 0.0244842336 0.7640180191 0.3760721358 C3 0.4517458000 2 C11_0 C -0.0656392520 0.6987142812 0.2428365871 C3 0.0995224000 2 N0_0 N 0.0920162625 0.8187652008 0.4418567518 N -0.5066723000 2 C9_0 C -0.0983800698 0.6317261153 0.3793965496 C3 -0.4854364000 2 C1_0 C -0.0771811266 0.6992208611 0.1555428168 C4 -0.1639421000 3 C10_0 C -0.1466791794 0.5964644158 0.3029969374 C3 -0.1193350000 2 C2_0 C 0.1979503075 0.9473889929 0.4532830833 C3 0.4659746000 2 H0_0 H 0.0572683054 0.7541149118 0.4942648752 H 0.3325750000 0 C0_0 C -0.1727335227 0.5492049145 0.4519744576 C2 0.5043514000 1 H1_0 H 0.0549781243 0.6922375949 0.1176872789 H 0.0677642000 0 H2_0 H -0.1099030237 0.7951874130 0.1346600096 H 0.0677642000 0 H3_0 H -0.1840679756 0.6094099540 0.1439917807 H 0.0677642000 0 H8_0 H -0.2381323809 0.4974985682 0.2935496081 H 0.1201610000 0 C3_0 C 0.2408317844 0.9794717180 0.5314683433 C3 -0.3694294000 2 C7_0 C 0.2701015052 1.0548459126 0.3912859370 C3 -0.1393062000 2 N2_0 N -0.2373265939 0.4836496806 0.5132352619 N -0.4826460000 1 N1_0 N 0.1749858823 0.8817818159 0.6003912187 N 0.6580224000 2 C4_0 C 0.3510733634 1.1103292920 0.5441770753 C3 -0.0094750000 2 C6_0 C 0.3784585285 1.1830360016 0.4053645094 C3 -0.1201610000 2 H7_0 H 0.2408664243 1.0380179811 0.3309473900 H 0.1201610000 0 O0_0 O 0.2103369028 0.9187060446 0.6672386503 O1 -0.3770620000 2 O1_0 O 0.0820596192 0.7596808701 0.5919658776 O1 -0.3770620000 2 C5_0 C 0.4211616865 1.2120877209 0.4818909266 C3 -0.1201610000 2 H4_0 H 0.3794312903 1.1279945528 0.6046223045 H 0.1201610000 0 H6_0 H 0.4309459140 1.2623200738 0.3555069464 H 0.1201610000 0 H5_0 H 0.5081658130 1.3124528838 0.4923609748 H 0.1201610000 0 N2_1 N 0.1979790423 1.0850460108 0.1156525680 N -0.4826460000 1 C0_1 C 0.2387466006 1.0548140114 0.0490456665 C2 0.5043514000 1 C9_1 C 0.2869128473 1.0145640956 -0.0303949842 C3 -0.4854364000 2 C8_1 C 0.4009626009 1.1057229270 -0.0938126279 C3 0.4517458000 2 C10_1 C 0.2285445444 0.8749822938 -0.0543477932 C3 -0.1193350000 2 S0_1 S 0.4281849851 1.0166774164 -0.1811461892 S2 -0.0456008000 3 N0_1 N 0.4901973238 1.2414962610 -0.0843968679 N -0.5066723000 2 C11_1 C 0.2950043547 0.8587449481 -0.1336892412 C3 0.0995224000 2 H8_1 H 0.1376305678 0.7898689177 -0.0140748307 H 0.1201610000 0 C2_1 C 0.5761164692 1.3495959092 -0.1408817439 C3 0.4659746000 2 H0_1 H 0.5021192413 1.2694669593 -0.0264614051 H 0.3325750000 0 C1_1 C 0.2692581051 0.7287242211 -0.1788141189 C4 -0.1639421000 3 C3_1 C 0.6887661947 1.4766417005 -0.1189167688 C3 -0.3694294000 2 C7_1 C 0.5595627104 1.3423835315 -0.2228892364 C3 -0.1393062000 2 H1_1 H 0.1679530290 0.6446176716 -0.1402468450 H 0.0677642000 0 H2_1 H 0.2195701653 0.7437664089 -0.2348847306 H 0.0677642000 0 H3_1 H 0.4002352748 0.6952088706 -0.1940010696 H 0.0677642000 0 N1_1 N 0.7211619489 1.4969033416 -0.0382244395 N 0.6580224000 2 C4_1 C 0.7760594788 1.5874901378 -0.1766684997 C3 -0.0094750000 2 C6_1 C 0.6495288276 1.4515615098 -0.2793575793 C3 -0.1201610000 2 H7_1 H 0.4705609585 1.2499883348 -0.2418456613 H 0.1201610000 0 O0_1 O 0.8383913847 1.6016951153 -0.0247907802 O1 -0.3770620000 2 O1_1 O 0.6299133324 1.4070383751 0.0179413806 O1 -0.3770620000 2 C5_1 C 0.7589359038 1.5753438521 -0.2565596949 C3 -0.1201610000 2 H4_1 H 0.8549920577 1.6833087729 -0.1564455955 H 0.1201610000 0 H6_1 H 0.6358341861 1.4411865542 -0.3424111793 H 0.1201610000 0 H5_1 H 0.8323859439 1.6599351356 -0.3013307689 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1630 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.0013007240 _cell_length_b 14.6825307216 _cell_length_c 21.0439483245 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.0103241252 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5133490910 -0.1300415949 0.9465626284 S2 -0.0456008000 3 C8_0 C 0.4553093317 -0.2418365710 0.9270566884 C3 0.4517458000 2 C11_0 C 0.4733532176 -0.0961939975 0.8656090001 C3 0.0995224000 2 N0_0 N 0.4432410692 -0.3100924180 0.9703402438 N -0.5066723000 2 C9_0 C 0.4115374574 -0.2524645753 0.8590274749 C3 -0.4854364000 2 C1_0 C 0.4995357205 0.0001990171 0.8479448053 C4 -0.1639421000 3 C10_0 C 0.4209873974 -0.1687827028 0.8253476320 C3 -0.1193350000 2 C2_0 C 0.4920675839 -0.3134346162 1.0370474067 C3 0.4659746000 2 H0_0 H 0.3826633655 -0.3696556427 0.9513921876 H 0.3325750000 0 C0_0 C 0.3648398506 -0.3355235803 0.8262193061 C2 0.5043514000 1 H1_0 H 0.4057037966 0.0186724385 0.8031423416 H 0.0677642000 0 H2_0 H 0.6285622286 0.0108207460 0.8392657190 H 0.0677642000 0 H3_0 H 0.4838744514 0.0471747567 0.8866637115 H 0.0677642000 0 H8_0 H 0.3889751764 -0.1633561379 0.7724997990 H 0.1201610000 0 C3_0 C 0.4473826067 -0.3902919353 1.0721124371 C3 -0.3694294000 2 C7_0 C 0.5881282379 -0.2434711702 1.0747564788 C3 -0.1393062000 2 N2_0 N 0.3270886964 -0.4029830910 0.7967015914 N -0.4826460000 1 N1_0 N 0.3547185355 -0.4671719942 1.0401674890 N 0.6580224000 2 C4_0 C 0.4942864745 -0.3936589418 1.1405496386 C3 -0.0094750000 2 C6_0 C 0.6319021440 -0.2477826288 1.1421876498 C3 -0.1201610000 2 H7_0 H 0.6334939582 -0.1856684101 1.0510087216 H 0.1201610000 0 O0_0 O 0.3090833097 -0.4679632642 0.9782726300 O1 -0.3770620000 2 O1_0 O 0.3198411356 -0.5318025897 1.0733233613 O1 -0.3770620000 2 C5_0 C 0.5838725309 -0.3226356465 1.1755518377 C3 -0.1201610000 2 H4_0 H 0.4594736561 -0.4539902981 1.1646444780 H 0.1201610000 0 H6_0 H 0.7060117132 -0.1922034204 1.1692573439 H 0.1201610000 0 H5_0 H 0.6181243903 -0.3254423647 1.2285300046 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1631 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.0285933550 _cell_length_b 12.2369938862 _cell_length_c 15.2694028990 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8258277895 0.0395618699 0.0144328238 S2 -0.0456008000 3 C8_0 C -0.7088989624 0.0351948482 -0.0392307778 C3 0.4517458000 2 C11_0 C -0.8091570228 -0.0896120020 0.0592301556 C3 0.0995224000 2 N0_0 N -0.6656098062 0.1229318124 -0.0829702366 N -0.5066723000 2 C9_0 C -0.6592396340 -0.0634600149 -0.0223893283 C3 -0.4854364000 2 C1_0 C -0.8906662578 -0.1390694726 0.1152452673 C4 -0.1639421000 3 C10_0 C -0.7166159049 -0.1333165468 0.0344564224 C3 -0.1193350000 2 C2_0 C -0.7132591647 0.1905587501 -0.1416827906 C3 0.4659746000 2 H0_0 H -0.5924484672 0.1468095902 -0.0662825416 H 0.3325750000 0 C0_0 C -0.5630537760 -0.0880041421 -0.0602440588 C2 0.5043514000 1 H1_0 H -0.9008796280 -0.0932546414 0.1766283813 H 0.0677642000 0 H2_0 H -0.8707530954 -0.2238300889 0.1309111164 H 0.0677642000 0 H3_0 H -0.9651835949 -0.1400729414 0.0815759203 H 0.0677642000 0 H8_0 H -0.6898418606 -0.2133761413 0.0554045190 H 0.1201610000 0 C3_0 C -0.6680490325 0.2909544938 -0.1703613435 C3 -0.3694294000 2 C7_0 C -0.8100144247 0.1630230422 -0.1773004987 C3 -0.1393062000 2 N2_0 N -0.4833511184 -0.1056782261 -0.0926981279 N -0.4826460000 1 N1_0 N -0.5711510986 0.3282362947 -0.1379091569 N 0.6580224000 2 C4_0 C -0.7188581414 0.3584796650 -0.2311993904 C3 -0.0094750000 2 C6_0 C -0.8587855111 0.2307613702 -0.2364368674 C3 -0.1201610000 2 H7_0 H -0.8457099593 0.0860825572 -0.1584298492 H 0.1201610000 0 O0_0 O -0.5172629073 0.2645950365 -0.0912648880 O1 -0.3770620000 2 O1_0 O -0.5414109416 0.4224306529 -0.1560093745 O1 -0.3770620000 2 C5_0 C -0.8138595029 0.3295379236 -0.2637229912 C3 -0.1201610000 2 H4_0 H -0.6800682467 0.4324559106 -0.2527160498 H 0.1201610000 0 H6_0 H -0.9325489341 0.2055815848 -0.2632458066 H 0.1201610000 0 H5_0 H -0.8533809757 0.3815589648 -0.3105978316 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1632 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.9579747713 _cell_length_b 8.8910313297 _cell_length_c 14.2903264526 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.0330174148 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0646859143 0.3079660462 0.5975079348 S2 -0.0456008000 3 C8_0 C -0.0936538650 0.1207745473 0.6134183570 C3 0.4517458000 2 C11_0 C -0.2366722081 0.3592870972 0.5590346722 C3 0.0995224000 2 N0_0 N -0.0005837041 0.0038056569 0.6391102955 N -0.5066723000 2 C9_0 C -0.2322619301 0.1014094573 0.5922996358 C3 -0.4854364000 2 C1_0 C -0.2849918217 0.5173215553 0.5273530478 C4 -0.1639421000 3 C10_0 C -0.3118548743 0.2376781948 0.5609616869 C3 -0.1193350000 2 C2_0 C 0.1334978697 -0.0016265030 0.6547626913 C3 0.4659746000 2 H0_0 H -0.0382163082 -0.1030267699 0.6393469436 H 0.3325750000 0 C0_0 C -0.2880913330 -0.0382058103 0.5988832034 C2 0.5043514000 1 H1_0 H -0.2508417732 0.5919811116 0.5972940136 H 0.0677642000 0 H2_0 H -0.4006544024 0.5196355757 0.4807832300 H 0.0677642000 0 H3_0 H -0.2449562080 0.5651098152 0.4770425679 H 0.0677642000 0 H8_0 H -0.4232854788 0.2419658046 0.5362416400 H 0.1201610000 0 C3_0 C 0.2024984014 -0.1434088224 0.6664601418 C3 -0.3694294000 2 C7_0 C 0.2105269692 0.1284640776 0.6595067258 C3 -0.1393062000 2 N2_0 N -0.3360994313 -0.1533155417 0.6044802595 N -0.4826460000 1 N1_0 N 0.1366783469 -0.2853039338 0.6613144064 N 0.6580224000 2 C4_0 C 0.3389489554 -0.1497618872 0.6809909402 C3 -0.0094750000 2 C6_0 C 0.3443272851 0.1190381279 0.6727607910 C3 -0.1201610000 2 H7_0 H 0.1664453899 0.2394648419 0.6549570467 H 0.1201610000 0 O0_0 O 0.0123415357 -0.2868657599 0.6459762404 O1 -0.3770620000 2 O1_0 O 0.2021426589 -0.4041109677 0.6711892328 O1 -0.3770620000 2 C5_0 C 0.4104985675 -0.0203528931 0.6839830332 C3 -0.1201610000 2 H4_0 H 0.3840159592 -0.2605080321 0.6867631008 H 0.1201610000 0 H6_0 H 0.3977175434 0.2229513045 0.6738939314 H 0.1201610000 0 H5_0 H 0.5151108607 -0.0273582074 0.6930213263 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1633 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.6515536320 _cell_length_b 4.0076457661 _cell_length_c 24.9151779180 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.3739283458 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1729434363 -0.1695545957 0.4936971607 S2 -0.0456008000 3 C8_0 C -0.1324484140 -0.3535009312 0.5553005687 C3 0.4517458000 2 C11_0 C -0.1163665507 -0.1444618627 0.4660231668 C3 0.0995224000 2 N0_0 N -0.1599889458 -0.4630137909 0.5927244338 N -0.5066723000 2 C9_0 C -0.0761790229 -0.3884759839 0.5549536860 C3 -0.4854364000 2 C1_0 C -0.1243633570 -0.0163507367 0.4079652968 C4 -0.1639421000 3 C10_0 C -0.0678882793 -0.2639965172 0.5040071347 C3 -0.1193350000 2 C2_0 C -0.1441608610 -0.4398583298 0.6502757896 C3 0.4659746000 2 H0_0 H -0.1996035486 -0.5712494064 0.5770202490 H 0.3325750000 0 C0_0 C -0.0340448054 -0.5625323343 0.5963866881 C2 0.5043514000 1 H1_0 H -0.1395406921 0.2426690680 0.4032366227 H 0.0677642000 0 H2_0 H -0.1561519379 -0.1654056389 0.3767464043 H 0.0677642000 0 H3_0 H -0.0840041214 -0.0306675455 0.3979154502 H 0.0677642000 0 H8_0 H -0.0270761695 -0.2702667844 0.4955859525 H 0.1201610000 0 C3_0 C -0.1787894646 -0.5869708175 0.6810341544 C3 -0.3694294000 2 C7_0 C -0.0949490724 -0.2670230330 0.6815115981 C3 -0.1393062000 2 N2_0 N 0.0004108214 -0.7164707951 0.6297773923 N -0.4826460000 1 N1_0 N -0.2296861840 -0.7688089475 0.6540831745 N 0.6580224000 2 C4_0 C -0.1635944760 -0.5614961296 0.7399395902 C3 -0.0094750000 2 C6_0 C -0.0808766406 -0.2448217823 0.7394956695 C3 -0.1201610000 2 H7_0 H -0.0685887556 -0.1437792548 0.6593573157 H 0.1201610000 0 O0_0 O -0.2466151090 -0.7905919176 0.6006819883 O1 -0.3770620000 2 O1_0 O -0.2566500923 -0.9051477324 0.6830634410 O1 -0.3770620000 2 C5_0 C -0.1149364720 -0.3934577719 0.7691692206 C3 -0.1201610000 2 H4_0 H -0.1913872060 -0.6766308236 0.7611860935 H 0.1201610000 0 H6_0 H -0.0433832070 -0.1037570583 0.7626157938 H 0.1201610000 0 H5_0 H -0.1028238663 -0.3765670735 0.8147565004 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1634 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 23.3914710211 _cell_length_b 3.8925772615 _cell_length_c 13.2946738054 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2399949675 0.5527378549 0.7598792935 S2 -0.0456008000 3 C8_0 C 0.1851621905 0.5820149650 0.8467428739 C3 0.4517458000 2 C11_0 C 0.2897809064 0.7395051463 0.8404530418 C3 0.0995224000 2 N0_0 N 0.1294615062 0.4822565453 0.8350228795 N -0.5066723000 2 C9_0 C 0.2054007329 0.7351223899 0.9355530235 C3 -0.4854364000 2 C1_0 C 0.3497819970 0.7948492903 0.8069834075 C4 -0.1639421000 3 C10_0 C 0.2647092378 0.8217247734 0.9302466033 C3 -0.1193350000 2 C2_0 C 0.1009417807 0.3217389619 0.7581166465 C3 0.4659746000 2 H0_0 H 0.1017305134 0.5371721050 0.8941171324 H 0.3325750000 0 C0_0 C 0.1696021341 0.7995616621 1.0187349481 C2 0.5043514000 1 H1_0 H 0.3740610044 0.9222052556 0.8668454982 H 0.0677642000 0 H2_0 H 0.3521902627 0.9553536744 0.7390072920 H 0.0677642000 0 H3_0 H 0.3713585617 0.5522385425 0.7890779778 H 0.0677642000 0 H8_0 H 0.2874928474 0.9486884295 0.9911572726 H 0.1201610000 0 C3_0 C 0.0409210451 0.2526548523 0.7673670208 C3 -0.3694294000 2 C7_0 C 0.1275209610 0.2142876499 0.6680465488 C3 -0.1393062000 2 N2_0 N 0.1388270510 0.8529993519 1.0865178109 N -0.4826460000 1 N1_0 N 0.0090474469 0.3378892612 0.8560951090 N 0.6580224000 2 C4_0 C 0.0103738237 0.0951557210 0.6888998730 C3 -0.0094750000 2 C6_0 C 0.0966184118 0.0565443142 0.5919839003 C3 -0.1201610000 2 H7_0 H 0.1732286158 0.2523989181 0.6583574222 H 0.1201610000 0 O0_0 O 0.0330930034 0.5048963351 0.9263668161 O1 -0.3770620000 2 O1_0 O -0.0416274693 0.2439888061 0.8632199630 O1 -0.3770620000 2 C5_0 C 0.0376981153 -0.0016232376 0.6014211038 C3 -0.1201610000 2 H4_0 H -0.0353322453 0.0547983996 0.6982335791 H 0.1201610000 0 H6_0 H 0.1185069043 -0.0228150181 0.5233903098 H 0.1201610000 0 H5_0 H 0.0139284744 -0.1256076560 0.5414030942 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1635 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.3080353369 _cell_length_b 11.9845722493 _cell_length_c 16.8146228587 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.5024342068 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3619509652 0.2240151517 -0.4532252892 S2 -0.0456008000 3 C8_0 C -0.4009054420 0.2218422810 -0.3467351857 C3 0.4517458000 2 C11_0 C -0.6071172821 0.1498209161 -0.4421391984 C3 0.0995224000 2 N0_0 N -0.2661433240 0.2683682657 -0.3056888917 N -0.5066723000 2 C9_0 C -0.5969646037 0.1629058108 -0.3044353595 C3 -0.4854364000 2 C1_0 C -0.6816243553 0.1239910302 -0.5157978993 C4 -0.1639421000 3 C10_0 C -0.7117573164 0.1236876422 -0.3597880674 C3 -0.1193350000 2 C2_0 C -0.0892107038 0.3407905816 -0.3314325564 C3 0.4659746000 2 H0_0 H -0.3083841965 0.2528844990 -0.2417784354 H 0.3325750000 0 C0_0 C -0.6697497747 0.1476298040 -0.2168482530 C2 0.5043514000 1 H1_0 H -0.7112855990 0.1998359406 -0.5474355911 H 0.0677642000 0 H2_0 H -0.8381495880 0.0764618458 -0.4946152453 H 0.0677642000 0 H3_0 H -0.5577631418 0.0737576935 -0.5628791648 H 0.0677642000 0 H8_0 H -0.8693527474 0.0786524308 -0.3388968943 H 0.1201610000 0 C3_0 C 0.0085100441 0.3851087491 -0.2717574760 C3 -0.3694294000 2 C7_0 C 0.0062314734 0.3757165851 -0.4154446888 C3 -0.1393062000 2 N2_0 N -0.7251090869 0.1362892998 -0.1438689893 N -0.4826460000 1 N1_0 N -0.0688212887 0.3555473629 -0.1845589911 N 0.6580224000 2 C4_0 C 0.1870303435 0.4613746605 -0.2967534578 C3 -0.0094750000 2 C6_0 C 0.1809158611 0.4512087247 -0.4384049804 C3 -0.1201610000 2 H7_0 H -0.0554180823 0.3427752789 -0.4642039365 H 0.1201610000 0 O0_0 O -0.2254925970 0.2847773657 -0.1587776441 O1 -0.3770620000 2 O1_0 O 0.0174327251 0.4005313795 -0.1354755399 O1 -0.3770620000 2 C5_0 C 0.2720976953 0.4955896863 -0.3791340255 C3 -0.1201610000 2 H4_0 H 0.2558524538 0.4915472129 -0.2490372516 H 0.1201610000 0 H6_0 H 0.2472147113 0.4747117333 -0.5042428168 H 0.1201610000 0 H5_0 H 0.4085097744 0.5555726015 -0.3971296196 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1636 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4868740709 _cell_length_b 13.2638571674 _cell_length_c 8.0106250102 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.9734642641 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1796217917 0.3425046693 -0.0146962281 S2 -0.0456008000 3 C8_0 C -0.2253770827 0.3763544265 0.1935557460 C3 0.4517458000 2 C11_0 C -0.0316541503 0.3613767443 -0.0018325949 C3 0.0995224000 2 N0_0 N -0.3388004559 0.3763543914 0.2780041041 N -0.5066723000 2 C9_0 C -0.1272251352 0.4010821832 0.2701491923 C3 -0.4854364000 2 C1_0 C 0.0588843449 0.3438328192 -0.1544494308 C4 -0.1639421000 3 C10_0 C -0.0183020361 0.3929557582 0.1568002760 C3 -0.1193350000 2 C2_0 C -0.4448175045 0.3727186094 0.2204191152 C3 0.4659746000 2 H0_0 H -0.3502575501 0.3854381623 0.4080711580 H 0.3325750000 0 C0_0 C -0.1358966183 0.4305053621 0.4407681926 C2 0.5043514000 1 H1_0 H 0.1404435943 0.3845382698 -0.1437622948 H 0.0677642000 0 H2_0 H 0.0278187212 0.3697892862 -0.2700415655 H 0.0677642000 0 H3_0 H 0.0803811376 0.2632873567 -0.1713585916 H 0.0677642000 0 H8_0 H 0.0653782215 0.4144923756 0.1939221166 H 0.1201610000 0 C3_0 C -0.5531334784 0.3736899630 0.3375371420 C3 -0.3694294000 2 C7_0 C -0.4548406500 0.3696619692 0.0470089435 C3 -0.1393062000 2 N2_0 N -0.1421324031 0.4538390675 0.5829807884 N -0.4826460000 1 N1_0 N -0.5567698207 0.3833896503 0.5158678925 N 0.6580224000 2 C4_0 C -0.6625953833 0.3680982064 0.2805256836 C3 -0.0094750000 2 C6_0 C -0.5634532515 0.3656038084 -0.0066548304 C3 -0.1201610000 2 H7_0 H -0.3764373538 0.3742254092 -0.0482958291 H 0.1201610000 0 O0_0 O -0.4606219378 0.3907796749 0.5752990010 O1 -0.3770620000 2 O1_0 O -0.6537148422 0.3852190932 0.6109001674 O1 -0.3770620000 2 C5_0 C -0.6682635523 0.3632590269 0.1100935650 C3 -0.1201610000 2 H4_0 H -0.7414908981 0.3699333220 0.3751222100 H 0.1201610000 0 H6_0 H -0.5667604469 0.3659541722 -0.1417507418 H 0.1201610000 0 H5_0 H -0.7530445628 0.3586038266 0.0663065558 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1637 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.6093831809 _cell_length_b 8.1107172369 _cell_length_c 13.6100140072 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.2221765781 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2803957685 1.0106403902 -0.5791554979 S2 -0.0456008000 3 C8_0 C 0.2624829784 0.8045605595 -0.6109309588 C3 0.4517458000 2 C11_0 C 0.3579139916 0.9694238262 -0.4875688834 C3 0.0995224000 2 N0_0 N 0.2060293358 0.7358688215 -0.6802751307 N -0.5066723000 2 C9_0 C 0.3154807966 0.7077479271 -0.5530204102 C3 -0.4854364000 2 C1_0 C 0.4028786330 1.1042466995 -0.4253419975 C4 -0.1639421000 3 C10_0 C 0.3688812630 0.8037061870 -0.4831641372 C3 -0.1193350000 2 C2_0 C 0.1486896132 0.8018053490 -0.7398455841 C3 0.4659746000 2 H0_0 H 0.2047050663 0.6086472874 -0.6894532124 H 0.3325750000 0 C0_0 C 0.3139907637 0.5349005302 -0.5627841431 C2 0.5043514000 1 H1_0 H 0.3895858302 1.1803899504 -0.3751491705 H 0.0677642000 0 H2_0 H 0.4069897101 1.1878293458 -0.4844564548 H 0.0677642000 0 H3_0 H 0.4479993917 1.0504717640 -0.3670932019 H 0.0677642000 0 H8_0 H 0.4139015519 0.7495404799 -0.4297978787 H 0.1201610000 0 C3_0 C 0.0967714961 0.6962103720 -0.8045218867 C3 -0.3694294000 2 C7_0 C 0.1366563236 0.9724408617 -0.7419945428 C3 -0.1393062000 2 N2_0 N 0.3107866326 0.3912175561 -0.5730462327 N -0.4826460000 1 N1_0 N 0.1017189582 0.5205664039 -0.8081385603 N 0.6580224000 2 C4_0 C 0.0373640801 0.7615590339 -0.8671222068 C3 -0.0094750000 2 C6_0 C 0.0778372297 1.0338997367 -0.8026710307 C3 -0.1201610000 2 H7_0 H 0.1741061236 1.0589704142 -0.6959126737 H 0.1201610000 0 O0_0 O 0.0543187194 0.4367275395 -0.8657535086 O1 -0.3770620000 2 O1_0 O 0.1537205079 0.4528048512 -0.7519121233 O1 -0.3770620000 2 C5_0 C 0.0274901823 0.9284783913 -0.8655813045 C3 -0.1201610000 2 H4_0 H 0.0002256605 0.6758245744 -0.9176705398 H 0.1201610000 0 H6_0 H 0.0709513194 1.1667455644 -0.8039553228 H 0.1201610000 0 H5_0 H -0.0185854689 0.9786974611 -0.9143522050 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1638 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 45.0926772081 _cell_length_b 25.8757955864 _cell_length_c 4.0146663399 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0391794325 -0.7309784858 -0.4574558008 S2 -0.0456008000 3 C8_0 C 0.0605907351 -0.7781388931 -0.6423759075 C3 0.4517458000 2 C11_0 C 0.0686647314 -0.6885477529 -0.4151016811 C3 0.0995224000 2 N0_0 N 0.0467803704 -0.8222706767 -0.7604740029 N -0.5066723000 2 C9_0 C 0.0899636756 -0.7616225692 -0.6676978147 C3 -0.4854364000 2 C1_0 C 0.0642349460 -0.6359086790 -0.2709144117 C4 -0.1639421000 3 C10_0 C 0.0941432238 -0.7107106666 -0.5351422814 C3 -0.1193350000 2 C2_0 C 0.0535278952 -0.8729484079 -0.6967304407 C3 0.4659746000 2 H0_0 H 0.0272737652 -0.8185979569 -0.8923321303 H 0.3325750000 0 C0_0 C 0.1122278108 -0.7906239648 -0.8301308936 C2 0.5043514000 1 H1_0 H 0.0564365423 -0.6086336575 -0.4621916168 H 0.0677642000 0 H2_0 H 0.0852266107 -0.6211762390 -0.1706786175 H 0.0677642000 0 H3_0 H 0.0477362142 -0.6360574535 -0.0695655358 H 0.0677642000 0 H8_0 H 0.1154108233 -0.6908824829 -0.5346801265 H 0.1201610000 0 C3_0 C 0.0352128675 -0.9137283771 -0.8229710894 C3 -0.3694294000 2 C7_0 C 0.0781339866 -0.8873842385 -0.5004729456 C3 -0.1393062000 2 N2_0 N 0.1301951452 -0.8149880135 -0.9705004146 N -0.4826460000 1 N1_0 N 0.0098362983 -0.9038760228 -1.0280813267 N 0.6580224000 2 C4_0 C 0.0417635082 -0.9657783593 -0.7536998104 C3 -0.0094750000 2 C6_0 C 0.0841993545 -0.9388490925 -0.4368421866 C3 -0.1201610000 2 H7_0 H 0.0921666891 -0.8574830524 -0.3933475697 H 0.1201610000 0 O0_0 O 0.0035740220 -0.8575796454 -1.1084282693 O1 -0.3770620000 2 O1_0 O -0.0055504817 -0.9405030792 -1.1293757254 O1 -0.3770620000 2 C5_0 C 0.0662048568 -0.9786191008 -0.5635925644 C3 -0.1201610000 2 H4_0 H 0.0272433615 -0.9953215642 -0.8565102518 H 0.1201610000 0 H6_0 H 0.1031620222 -0.9485115844 -0.2805664662 H 0.1201610000 0 H5_0 H 0.0714163583 -1.0188552377 -0.5101071618 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1639 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.4835631189 _cell_length_b 10.9644696509 _cell_length_c 10.6641539019 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.4517846822 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7886296052 0.8664842595 -0.0799237539 S2 -0.0456008000 3 C8_0 C -0.7880897012 0.9927208368 0.0168767153 C3 0.4517458000 2 C11_0 C -0.8851355961 0.7820501635 0.0078153282 C3 0.0995224000 2 N0_0 N -0.7318643090 1.1035170041 0.0030999476 N -0.5066723000 2 C9_0 C -0.8624267491 0.9694132003 0.1136512018 C3 -0.4854364000 2 C1_0 C -0.9218808635 0.6541129079 -0.0278135423 C4 -0.1639421000 3 C10_0 C -0.9169041412 0.8498000670 0.1066118703 C3 -0.1193350000 2 C2_0 C -0.6400204413 1.1406962803 -0.0672327972 C3 0.4659746000 2 H0_0 H -0.7605255782 1.1753483350 0.0562019164 H 0.3325750000 0 C0_0 C -0.8779444566 1.0595615559 0.2043334960 C2 0.5043514000 1 H1_0 H -0.8371395710 0.5960796652 -0.0335806130 H 0.0677642000 0 H2_0 H -0.9854528207 0.6497419627 -0.1193621051 H 0.0677642000 0 H3_0 H -0.9754427017 0.6161054007 0.0440142714 H 0.0677642000 0 H8_0 H -0.9787371871 0.8141941201 0.1715594547 H 0.1201610000 0 C3_0 C -0.6031528567 1.2664966928 -0.0662737072 C3 -0.3694294000 2 C7_0 C -0.5760730885 1.0606869930 -0.1412801231 C3 -0.1393062000 2 N2_0 N -0.8866661286 1.1387997228 0.2763117540 N -0.4826460000 1 N1_0 N -0.6652388276 1.3583179418 -0.0004416865 N 0.6580224000 2 C4_0 C -0.5029931590 1.3056165497 -0.1306192824 C3 -0.0094750000 2 C6_0 C -0.4795129748 1.1017164495 -0.2064700270 C3 -0.1201610000 2 H7_0 H -0.6006612927 0.9642854094 -0.1446267899 H 0.1201610000 0 O0_0 O -0.7401405837 1.3266426705 0.0763536192 O1 -0.3770620000 2 O1_0 O -0.6438319366 1.4679653609 -0.0206272443 O1 -0.3770620000 2 C5_0 C -0.4411663014 1.2244106889 -0.2002548561 C3 -0.1201610000 2 H4_0 H -0.4728032793 1.4002952520 -0.1197140370 H 0.1201610000 0 H6_0 H -0.4310016181 1.0375584983 -0.2616260493 H 0.1201610000 0 H5_0 H -0.3615396326 1.2545967676 -0.2475044453 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1640 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 23.4362806346 _cell_length_b 3.9809814328 _cell_length_c 12.7997786961 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9921280909 0.6678602021 0.1359359887 S2 -0.0456008000 3 C8_0 C 0.9343833396 0.6264238139 0.0525702941 C3 0.4517458000 2 C11_0 C 1.0385170710 0.4625958317 0.0511644359 C3 0.0995224000 2 N0_0 N 0.8797843336 0.7371583025 0.0683008136 N -0.5066723000 2 C9_0 C 0.9510750867 0.4527377170 -0.0379324253 C3 -0.4854364000 2 C1_0 C 1.0990641295 0.4019535430 0.0809988655 C4 -0.1639421000 3 C10_0 C 1.0102333439 0.3653691440 -0.0372563072 C3 -0.1193350000 2 C2_0 C 0.8547598086 0.9136694907 0.1480648826 C3 0.4659746000 2 H0_0 H 0.8502205953 0.6829789205 0.0101069867 H 0.3325750000 0 C0_0 C 0.9122603780 0.3574378216 -0.1167381890 C2 0.5043514000 1 H1_0 H 1.1026480095 0.2444176902 0.1513113337 H 0.0677642000 0 H2_0 H 1.1223035379 0.6351206352 0.0978698804 H 0.0677642000 0 H3_0 H 1.1211931820 0.2723463659 0.0172190439 H 0.0677642000 0 H8_0 H 1.0305327070 0.2259300003 -0.1001218875 H 0.1201610000 0 C3_0 C 0.7953691325 0.9984558574 0.1431020722 C3 -0.3694294000 2 C7_0 C 0.8846682110 1.0229976719 0.2375302488 C3 -0.1393062000 2 N2_0 N 0.8794636314 0.2694868454 -0.1802219963 N -0.4826460000 1 N1_0 N 0.7601958066 0.9111841181 0.0553528470 N 0.6580224000 2 C4_0 C 0.7685098172 1.1716347654 0.2252081542 C3 -0.0094750000 2 C6_0 C 0.8574674019 1.1950034846 0.3173331800 C3 -0.1201610000 2 H7_0 H 0.9301393328 0.9739679674 0.2439405657 H 0.1201610000 0 O0_0 O 0.7103139650 1.0158684811 0.0516426987 O1 -0.3770620000 2 O1_0 O 0.7807732992 0.7295156142 -0.0168485146 O1 -0.3770620000 2 C5_0 C 0.7990339383 1.2692548702 0.3124019019 C3 -0.1201610000 2 H4_0 H 0.7230069862 1.2229723340 0.2191125407 H 0.1201610000 0 H6_0 H 0.8822855867 1.2725663314 0.3851861931 H 0.1201610000 0 H5_0 H 0.7779927918 1.4042848070 0.3754602172 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1641 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 21.8770287915 _cell_length_b 3.8336132702 _cell_length_c 14.3505962441 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3539242403 0.6256414900 0.7406903169 S2 -0.0456008000 3 C8_0 C 0.3424926291 0.7697539444 0.8532707735 C3 0.4517458000 2 C11_0 C 0.4325317759 0.6747039867 0.7481654151 C3 0.0995224000 2 N0_0 N 0.2868585491 0.7844164585 0.8984299932 N -0.5066723000 2 C9_0 C 0.3984049384 0.8457540291 0.8958187202 C3 -0.4854364000 2 C1_0 C 0.4720628907 0.6012174428 0.6658266133 C4 -0.1639421000 3 C10_0 C 0.4491800407 0.7905802259 0.8349515606 C3 -0.1193350000 2 C2_0 C 0.2312284339 0.8908004853 0.8646691457 C3 0.4659746000 2 H0_0 H 0.2852482084 0.7222058203 0.9683653226 H 0.3325750000 0 C0_0 C 0.4015449728 0.9742599548 0.9878255966 C2 0.5043514000 1 H1_0 H 0.4537539801 0.7252464244 0.6027412498 H 0.0677642000 0 H2_0 H 0.4752479867 0.3205239094 0.6513352670 H 0.0677642000 0 H3_0 H 0.5184421858 0.7006742502 0.6771298964 H 0.0677642000 0 H8_0 H 0.4962745654 0.8437156384 0.8547525227 H 0.1201610000 0 C3_0 C 0.1775789242 0.8734884438 0.9216063525 C3 -0.3694294000 2 C7_0 C 0.2239288595 1.0246379855 0.7735188936 C3 -0.1393062000 2 N2_0 N 0.4021352040 1.0823993668 1.0641341864 N -0.4826460000 1 N1_0 N 0.1780719259 0.7247582947 1.0130850733 N 0.6580224000 2 C4_0 C 0.1209336446 0.9958277364 0.8882488925 C3 -0.0094750000 2 C6_0 C 0.1679393235 1.1429437204 0.7420770561 C3 -0.1201610000 2 H7_0 H 0.2632161549 1.0399501370 0.7271845187 H 0.1201610000 0 O0_0 O 0.2286592377 0.6439390136 1.0506776519 O1 -0.3770620000 2 O1_0 O 0.1284524425 0.6733854285 1.0537962821 O1 -0.3770620000 2 C5_0 C 0.1159489253 1.1321543724 0.7996582047 C3 -0.1201610000 2 H4_0 H 0.0819996289 0.9806211363 0.9352030530 H 0.1201610000 0 H6_0 H 0.1639918809 1.2497324269 0.6720175549 H 0.1201610000 0 H5_0 H 0.0724218463 1.2306550103 0.7741000421 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1642 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.2614106249 _cell_length_b 8.2491822236 _cell_length_c 45.7111163676 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.3344943196 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9309839255 1.0106097681 0.8447678993 S2 -0.0456008000 3 C8_0 C 0.9141236753 0.8348441636 0.8641215628 C3 0.4517458000 2 C11_0 C 0.9283891498 0.9091493566 0.8114179955 C3 0.0995224000 2 N0_0 N 0.9085893391 0.8205011319 0.8937213810 N -0.5066723000 2 C9_0 C 0.9076047211 0.7012482492 0.8449394042 C3 -0.4854364000 2 C1_0 C 0.9403130610 1.0024901363 0.7840594462 C4 -0.1639421000 3 C10_0 C 0.9150795092 0.7461895229 0.8150790502 C3 -0.1193350000 2 C2_0 C 0.9141975826 0.9326700958 0.9158377453 C3 0.4659746000 2 H0_0 H 0.8968151305 0.7049371402 0.9015605520 H 0.3325750000 0 C0_0 C 0.8991636714 0.5410601294 0.8550174169 C2 0.5043514000 1 H1_0 H 0.9172325434 0.9270476588 0.7647275487 H 0.0677642000 0 H2_0 H 1.0192565513 1.0418225868 0.7832860967 H 0.0677642000 0 H3_0 H 0.8924567214 1.1116760126 0.7822423871 H 0.0677642000 0 H8_0 H 0.9099708507 0.6587861768 0.7971401740 H 0.1201610000 0 C3_0 C 0.9069802834 0.8829154911 0.9456324679 C3 -0.3694294000 2 C7_0 C 0.9267643284 1.1004099631 0.9110500524 C3 -0.1393062000 2 N2_0 N 0.8944584033 0.4089051644 0.8641328086 N -0.4826460000 1 N1_0 N 0.8936098731 0.7174387715 0.9537638017 N 0.6580224000 2 C4_0 C 0.9144077317 0.9970977214 0.9686480517 C3 -0.0094750000 2 C6_0 C 0.9342492346 1.2102715053 0.9340192017 C3 -0.1201610000 2 H7_0 H 0.9296242201 1.1485621179 0.8890246494 H 0.1201610000 0 O0_0 O 0.8856231389 0.6827141300 0.9799806010 O1 -0.3770620000 2 O1_0 O 0.8910822456 0.6082410445 0.9341647372 O1 -0.3770620000 2 C5_0 C 0.9291365630 1.1593903389 0.9631496763 C3 -0.1201610000 2 H4_0 H 0.9085657348 0.9519332459 0.9907465324 H 0.1201610000 0 H6_0 H 0.9423797779 1.3385244701 0.9291404684 H 0.1201610000 0 H5_0 H 0.9365035770 1.2470821987 0.9810587925 H 0.1201610000 0 H6_1 H 1.1370306961 1.2264540258 0.8223862087 H 0.1201610000 0 C6_1 C 1.1468957067 1.3542692546 0.8174631554 C3 -0.1201610000 2 C5_1 C 1.1590206438 1.4034259984 0.7886261383 C3 -0.1201610000 2 C7_1 C 1.1497590897 1.4650982512 0.8402410508 C3 -0.1393062000 2 C4_1 C 1.1757405425 1.5652400945 0.7831977435 C3 -0.0094750000 2 H5_1 H 1.1579809520 1.3152858798 0.7708610187 H 0.1201610000 0 C2_1 C 1.1650668215 1.6321318519 0.8355588895 C3 0.4659746000 2 H7_1 H 1.1410026313 1.4184271647 0.8620503335 H 0.1201610000 0 C3_1 C 1.1793601964 1.6802033071 0.8060753821 C3 -0.3694294000 2 H4_1 H 1.1880896659 1.6072772526 0.7613265997 H 0.1201610000 0 N0_1 N 1.1682950577 1.7450124295 0.8575883899 N -0.5066723000 2 N1_1 N 1.2000013437 1.8443202320 0.7984500196 N 0.6580224000 2 C8_1 C 1.1646578562 1.7312523811 0.8873125907 C3 0.4517458000 2 H0_1 H 1.1796620796 1.8605825309 0.8497363648 H 0.3325750000 0 O0_1 O 1.2248268410 1.8755348305 0.7734390582 O1 -0.3770620000 2 O1_1 O 1.1922619710 1.9558662023 0.8171309484 O1 -0.3770620000 2 S0_1 S 1.1503954935 1.5560151614 0.9071191495 S2 -0.0456008000 3 C9_1 C 1.1723396894 1.8656137620 0.9063265716 C3 -0.4854364000 2 C11_1 C 1.1561026699 1.6588249538 0.9404620948 C3 0.0995224000 2 C0_1 C 1.1797966727 2.0255583910 0.8960450055 C2 0.5043514000 1 C10_1 C 1.1683190417 1.8217076597 0.9363944821 C3 -0.1193350000 2 C1_1 C 1.1475758961 1.5672461970 0.9682399507 C4 -0.1639421000 3 N2_1 N 1.1837444718 2.1575487499 0.8868049594 N -0.4826460000 1 H8_1 H 1.1750324077 1.9099472244 0.9542101271 H 0.1201610000 0 H1_1 H 1.1693864457 1.6455036074 0.9873039123 H 0.0677642000 0 H2_1 H 1.0699372624 1.5239553974 0.9698346931 H 0.0677642000 0 H3_1 H 1.1973287269 1.4604437708 0.9703618764 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1643 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3472761830 _cell_length_b 8.3756019707 _cell_length_c 10.0052514089 _cell_angle_alpha 94.4464260470 _cell_angle_beta 86.0111622793 _cell_angle_gamma 82.0070889360 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9111510759 0.2067803944 0.2781868968 S2 -0.0456008000 3 C8_0 C 0.8447836358 0.3944797768 0.3650363264 C3 0.4517458000 2 C11_0 C 1.0233934571 0.2868560463 0.1457715540 C3 0.0995224000 2 N0_0 N 0.7460652616 0.4301673411 0.4875268460 N -0.5066723000 2 C9_0 C 0.9082789367 0.5152398629 0.2918035800 C3 -0.4854364000 2 C1_0 C 1.1168129548 0.1801152067 0.0272726485 C4 -0.1639421000 3 C10_0 C 1.0102362322 0.4514280449 0.1682123746 C3 -0.1193350000 2 C2_0 C 0.6845462130 0.3348415455 0.5813648890 C3 0.4659746000 2 H0_0 H 0.7187767828 0.5516376101 0.5228748574 H 0.3325750000 0 C0_0 C 0.8748371978 0.6802907059 0.3390447012 C2 0.5043514000 1 H1_0 H 1.1963754031 0.0694011182 0.0570890570 H 0.0677642000 0 H2_0 H 1.2126468392 0.2453769147 -0.0281321049 H 0.0677642000 0 H3_0 H 1.0177266617 0.1435701570 -0.0425753056 H 0.0677642000 0 H8_0 H 1.0742217102 0.5261496416 0.0999441410 H 0.1201610000 0 C3_0 C 0.6037178918 0.4075193624 0.7105081546 C3 -0.3694294000 2 C7_0 C 0.6987819051 0.1651056153 0.5590343211 C3 -0.1393062000 2 N2_0 N 0.8458111687 0.8168630900 0.3803829579 N -0.4826460000 1 N1_0 N 0.5766500128 0.5789884827 0.7452436305 N 0.6580224000 2 C4_0 C 0.5480558933 0.3112880727 0.8105501401 C3 -0.0094750000 2 C6_0 C 0.6404190239 0.0728433866 0.6579041607 C3 -0.1201610000 2 H7_0 H 0.7568681612 0.1018146096 0.4633117455 H 0.1201610000 0 O0_0 O 0.6193169371 0.6720062506 0.6574656987 O1 -0.3770620000 2 O1_0 O 0.5111845072 0.6346464695 0.8603925868 O1 -0.3770620000 2 C5_0 C 0.5660518296 0.1452282949 0.7850748018 C3 -0.1201610000 2 H4_0 H 0.4908766747 0.3719017390 0.9074704522 H 0.1201610000 0 H6_0 H 0.6526468741 -0.0577671597 0.6358504246 H 0.1201610000 0 H5_0 H 0.5197293157 0.0712691605 0.8619309918 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1644 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0544811308 _cell_length_b 7.8220423862 _cell_length_c 20.6705430644 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.0701993477 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6279006067 0.9538650599 0.3869119033 S2 -0.0456008000 3 C8_0 C -0.8414483537 0.8902833897 0.3983080357 C3 0.4517458000 2 C11_0 C -0.6042260565 1.0584890816 0.3101333302 C3 0.0995224000 2 N0_0 N -0.9534845514 0.8020927169 0.4532006703 N -0.5066723000 2 C9_0 C -0.8896312222 0.9455698463 0.3424097395 C3 -0.4854364000 2 C1_0 C -0.4369007833 1.1498503626 0.2724318816 C4 -0.1639421000 3 C10_0 C -0.7540857112 1.0432330986 0.2935514622 C3 -0.1193350000 2 C2_0 C -0.9310053201 0.7369414558 0.5112479576 C3 0.4659746000 2 H0_0 H -1.0812282209 0.7816256090 0.4536678565 H 0.3325750000 0 C0_0 C -1.0517987419 0.9023334915 0.3348052828 C2 0.5043514000 1 H1_0 H -0.3213509560 1.0771077055 0.2736199122 H 0.0677642000 0 H2_0 H -0.4327175432 1.2760175091 0.2952596833 H 0.0677642000 0 H3_0 H -0.4278319818 1.1692823969 0.2187585847 H 0.0677642000 0 H8_0 H -0.7683575293 1.1025747160 0.2480580356 H 0.1201610000 0 C3_0 C -1.0760268045 0.6562362019 0.5632193138 C3 -0.3694294000 2 C7_0 C -0.7681995358 0.7411206424 0.5230303378 C3 -0.1393062000 2 N2_0 N -1.1845447123 0.8623252609 0.3274670600 N -0.4826460000 1 N1_0 N -1.2464214359 0.6347397816 0.5566349964 N 0.6580224000 2 C4_0 C -1.0563828280 0.5922516338 0.6237350291 C3 -0.0094750000 2 C6_0 C -0.7510420407 0.6746918756 0.5824713353 C3 -0.1201610000 2 H7_0 H -0.6507397139 0.7915463253 0.4840461392 H 0.1201610000 0 O0_0 O -1.2746314277 0.6949336466 0.5044209747 O1 -0.3770620000 2 O1_0 O -1.3638740994 0.5561489456 0.6024164305 O1 -0.3770620000 2 C5_0 C -0.8961097564 0.6021795759 0.6338803672 C3 -0.1201610000 2 H4_0 H -1.1713752932 0.5349773787 0.6617759769 H 0.1201610000 0 H6_0 H -0.6212751807 0.6754328484 0.5879873388 H 0.1201610000 0 H5_0 H -0.8822353368 0.5515383376 0.6807432370 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1645 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.2822706679 _cell_length_b 3.8243910097 _cell_length_c 15.1199591400 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.9434405592 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8213279512 0.2121050364 -0.3015111822 S2 -0.0456008000 3 C8_0 C -0.8012924916 0.0608179215 -0.1901276414 C3 0.4517458000 2 C11_0 C -0.9042336943 0.1972879447 -0.3101249980 C3 0.0995224000 2 N0_0 N -0.7402103481 -0.0109020584 -0.1361847474 N -0.5066723000 2 C9_0 C -0.8578877922 0.0034313967 -0.1607406310 C3 -0.4854364000 2 C1_0 C -0.9518860820 0.2967834801 -0.3973044936 C4 -0.1639421000 3 C10_0 C -0.9157094405 0.0827763521 -0.2299800847 C3 -0.1193350000 2 C2_0 C -0.6802638219 -0.0021565594 -0.1540739588 C3 0.4659746000 2 H0_0 H -0.7371986456 -0.1084856494 -0.0712133951 H 0.3325750000 0 C0_0 C -0.8571846640 -0.1322540392 -0.0739311176 C2 0.5043514000 1 H1_0 H -0.9520314449 0.5799058879 -0.4092965597 H 0.0677642000 0 H2_0 H -1.0010224942 0.2160615323 -0.3954543315 H 0.0677642000 0 H3_0 H -0.9399113198 0.1709780207 -0.4561968542 H 0.0677642000 0 H8_0 H -0.9642329566 0.0518359981 -0.2200535075 H 0.1201610000 0 C3_0 C -0.6240871085 -0.1332248284 -0.0879065953 C3 -0.3694294000 2 C7_0 C -0.6699670487 0.1288476578 -0.2365699744 C3 -0.1393062000 2 N2_0 N -0.8569185794 -0.2487299181 -0.0021509653 N -0.4826460000 1 N1_0 N -0.6276674949 -0.2849031423 -0.0025360399 N 0.6580224000 2 C4_0 C -0.5623904626 -0.1258504599 -0.1053680133 C3 -0.0094750000 2 C6_0 C -0.6087688492 0.1335347049 -0.2523763564 C3 -0.1201610000 2 H7_0 H -0.7104283104 0.2304870771 -0.2896376890 H 0.1201610000 0 O0_0 O -0.5777453596 -0.4155657863 0.0490080897 O1 -0.3770620000 2 O1_0 O -0.6814661953 -0.2861871789 0.0189073410 O1 -0.3770620000 2 C5_0 C -0.5543217102 0.0081545687 -0.1864597134 C3 -0.1201610000 2 H4_0 H -0.5214754322 -0.2318377063 -0.0538113553 H 0.1201610000 0 H6_0 H -0.6037201687 0.2330256553 -0.3176778300 H 0.1201610000 0 H5_0 H -0.5060641050 0.0172736490 -0.1983497168 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1646 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9583774965 _cell_length_b 19.9664740374 _cell_length_c 7.8176488871 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.5340007979 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6003382203 0.1247584078 -0.8076461157 S2 -0.0456008000 3 C8_0 C -0.7607528167 0.1716230608 -0.9007389432 C3 0.4517458000 2 C11_0 C -0.5034950966 0.1943404323 -0.7159464949 C3 0.0995224000 2 N0_0 N -0.8964278013 0.1461011445 -0.9922626044 N -0.5066723000 2 C9_0 C -0.7395552678 0.2392487762 -0.8587619427 C3 -0.4854364000 2 C1_0 C -0.3431709648 0.1867026491 -0.6148876535 C4 -0.1639421000 3 C10_0 C -0.5923165150 0.2513483619 -0.7543623843 C3 -0.1193350000 2 C2_0 C -0.9057003561 0.0901209394 -1.0936190984 C3 0.4659746000 2 H0_0 H -1.0109894870 0.1699070413 -0.9836877113 H 0.3325750000 0 C0_0 C -0.8518731390 0.2890312662 -0.9195871196 C2 0.5043514000 1 H1_0 H -0.3068204122 0.2351939622 -0.5598825032 H 0.0677642000 0 H2_0 H -0.2404949527 0.1695342830 -0.6952855665 H 0.0677642000 0 H3_0 H -0.3546203241 0.1506262445 -0.5094679178 H 0.0677642000 0 H8_0 H -0.5522771249 0.3009134378 -0.7120387807 H 0.1201610000 0 C3_0 C -1.0636655760 0.0664682685 -1.1618691061 C3 -0.3694294000 2 C7_0 C -0.7609039274 0.0541869410 -1.1398910299 C3 -0.1393062000 2 N2_0 N -0.9463174235 0.3296311515 -0.9716551399 N -0.4826460000 1 N1_0 N -1.2184400698 0.1006127457 -1.1339081419 N 0.6580224000 2 C4_0 C -1.0722294561 0.0081907620 -1.2626037004 C3 -0.0094750000 2 C6_0 C -0.7727070559 -0.0026612413 -1.2405692410 C3 -0.1201610000 2 H7_0 H -0.6370409017 0.0724458789 -1.1002709948 H 0.1201610000 0 O0_0 O -1.2175089616 0.1534181655 -1.0437139712 O1 -0.3770620000 2 O1_0 O -1.3521436542 0.0780969917 -1.1983582193 O1 -0.3770620000 2 C5_0 C -0.9289951281 -0.0272459943 -1.3002301766 C3 -0.1201610000 2 H4_0 H -1.1952028958 -0.0077530566 -1.3108790059 H 0.1201610000 0 H6_0 H -0.6569117966 -0.0279413801 -1.2747165366 H 0.1201610000 0 H5_0 H -0.9389631436 -0.0723971036 -1.3780485356 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1647 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.1777391007 _cell_length_b 8.2175068129 _cell_length_c 8.1100014981 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.0477560233 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1573503668 0.6477841801 0.5069044802 S2 -0.0456008000 3 C8_0 C -0.1471076745 0.8488779506 0.5475095068 C3 0.4517458000 2 C11_0 C -0.1969273197 0.6979537365 0.4021032366 C3 0.0995224000 2 N0_0 N -0.1178197848 0.9059508648 0.6333231415 N -0.5066723000 2 C9_0 C -0.1734422200 0.9516119890 0.4779261630 C3 -0.4854364000 2 C1_0 C -0.2205381991 0.5707541109 0.3278981702 C4 -0.1639421000 3 C10_0 C -0.2015176329 0.8628616084 0.3969726439 C3 -0.1193350000 2 C2_0 C -0.0911535710 0.8275386852 0.7198744677 C3 0.4659746000 2 H0_0 H -0.1155538890 1.0312833210 0.6455886899 H 0.3325750000 0 C0_0 C -0.1720997745 1.1227426455 0.4841787689 C2 0.5043514000 1 H1_0 H -0.2289698952 0.4762841755 0.4173320610 H 0.0677642000 0 H2_0 H -0.2058494964 0.5094759301 0.2245304533 H 0.0677642000 0 H3_0 H -0.2454385115 0.6294862255 0.2820923926 H 0.0677642000 0 H8_0 H -0.2243031578 0.9211256938 0.3360649336 H 0.1201610000 0 C3_0 C -0.0643606389 0.9203431013 0.8065314044 C3 -0.3694294000 2 C7_0 C -0.0882802630 0.6564164359 0.7301390235 C3 -0.1393062000 2 N2_0 N -0.1711568205 1.2652645055 0.4860742851 N -0.4826460000 1 N1_0 N -0.0639263295 1.0949956417 0.8077042119 N 0.6580224000 2 C4_0 C -0.0373268280 0.8419902688 0.8981516348 C3 -0.0094750000 2 C6_0 C -0.0614769078 0.5817462402 0.8218309643 C3 -0.1201610000 2 H7_0 H -0.1076114445 0.5792041862 0.6667424917 H 0.1201610000 0 O0_0 O -0.0391551925 1.1681038614 0.8811018996 O1 -0.3770620000 2 O1_0 O -0.0888470236 1.1727725315 0.7345600985 O1 -0.3770620000 2 C5_0 C -0.0358434490 0.6746339390 0.9074573252 C3 -0.1201610000 2 H4_0 H -0.0176920865 0.9160688054 0.9629072623 H 0.1201610000 0 H6_0 H -0.0606124733 0.4491678092 0.8264530468 H 0.1201610000 0 H5_0 H -0.0148523829 0.6172504890 0.9807904448 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1648 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.3266717566 _cell_length_b 8.3035559567 _cell_length_c 8.5557651271 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.7285824023 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3408504243 0.2942760747 -0.1024582000 S2 -0.0456008000 3 C8_0 C -0.2955969913 0.1160561481 -0.1700243322 C3 0.4517458000 2 C11_0 C -0.4131629604 0.1959023507 0.0274996193 C3 0.0995224000 2 N0_0 N -0.2302842946 0.0991440001 -0.2813121627 N -0.5066723000 2 C9_0 C -0.3358914599 -0.0155074987 -0.0915156086 C3 -0.4854364000 2 C1_0 C -0.4760536407 0.2906621016 0.1268296952 C4 -0.1639421000 3 C10_0 C -0.4021109960 0.0328460857 0.0203936815 C3 -0.1193350000 2 C2_0 C -0.1827191235 0.2096922161 -0.3691119387 C3 0.4659746000 2 H0_0 H -0.2103255056 -0.0173329362 -0.3073321873 H 0.3325750000 0 C0_0 C -0.3122540533 -0.1764258421 -0.1215380120 C2 0.5043514000 1 H1_0 H -0.5148282180 0.3518488070 0.0556114332 H 0.0677642000 0 H2_0 H -0.4516929036 0.3830810909 0.1971980307 H 0.0677642000 0 H3_0 H -0.5126220952 0.2097570925 0.2091153747 H 0.0677642000 0 H8_0 H -0.4398780766 -0.0522546825 0.0928505306 H 0.1201610000 0 C3_0 C -0.1190685915 0.1558864697 -0.4858290168 C3 -0.3694294000 2 C7_0 C -0.1930175908 0.3774928691 -0.3513887478 C3 -0.1393062000 2 N2_0 N -0.2925051889 -0.3098319673 -0.1489870438 N -0.4826460000 1 N1_0 N -0.1016315255 -0.0118531195 -0.5144416657 N 0.6580224000 2 C4_0 C -0.0703972249 0.2668157490 -0.5784810199 C3 -0.0094750000 2 C6_0 C -0.1441674656 0.4850774279 -0.4434638118 C3 -0.1201610000 2 H7_0 H -0.2392595449 0.4275916442 -0.2637803903 H 0.1201610000 0 O0_0 O -0.1391907615 -0.1161881648 -0.4243660268 O1 -0.3770620000 2 O1_0 O -0.0500836067 -0.0518881044 -0.6259867443 O1 -0.3770620000 2 C5_0 C -0.0828072975 0.4304466749 -0.5585812096 C3 -0.1201610000 2 H4_0 H -0.0226974936 0.2210129699 -0.6652844962 H 0.1201610000 0 H6_0 H -0.1536001897 0.6139146644 -0.4253445666 H 0.1201610000 0 H5_0 H -0.0447923392 0.5152807043 -0.6309636540 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1649 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.2272325176 _cell_length_b 15.6326052553 _cell_length_c 7.0550682577 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.0504815614 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2174695753 0.3039654524 -0.5574551966 S2 -0.0456008000 3 C8_0 C -0.1929051435 0.4127575703 -0.5702128460 C3 0.4517458000 2 C11_0 C -0.3709638775 0.3146477106 -0.4364510935 C3 0.0995224000 2 N0_0 N -0.0853252142 0.4530679211 -0.6588616364 N -0.5066723000 2 C9_0 C -0.3011215898 0.4562751252 -0.4785776862 C3 -0.4854364000 2 C1_0 C -0.4500445981 0.2369557143 -0.3893272529 C4 -0.1639421000 3 C10_0 C -0.4010864414 0.3992454521 -0.4040115276 C3 -0.1193350000 2 C2_0 C 0.0239703249 0.4206030815 -0.7659167078 C3 0.4659746000 2 H0_0 H -0.0850878794 0.5193375557 -0.6593255355 H 0.3325750000 0 C0_0 C -0.3094116704 0.5461475935 -0.4697403514 C2 0.5043514000 1 H1_0 H -0.4344788430 0.2019160744 -0.2624530851 H 0.0677642000 0 H2_0 H -0.4320953820 0.1916624777 -0.5120199147 H 0.0677642000 0 H3_0 H -0.5470592284 0.2553939837 -0.3582172960 H 0.0677642000 0 H8_0 H -0.4930327788 0.4212806758 -0.3340616766 H 0.1201610000 0 C3_0 C 0.1189136423 0.4769640257 -0.8678414055 C3 -0.3694294000 2 C7_0 C 0.0494543740 0.3320591257 -0.7851641769 C3 -0.1393062000 2 N2_0 N -0.3159197781 0.6209809874 -0.4655743144 N -0.4826460000 1 N1_0 N 0.1080503279 0.5683243339 -0.8584702221 N 0.6580224000 2 C4_0 C 0.2289310109 0.4443600689 -0.9856451216 C3 -0.0094750000 2 C6_0 C 0.1582582057 0.3013800469 -0.9013741403 C3 -0.1201610000 2 H7_0 H -0.0160691485 0.2854075823 -0.7073497470 H 0.1201610000 0 O0_0 O 0.0117161118 0.6022120633 -0.7536061019 O1 -0.3770620000 2 O1_0 O 0.1939263802 0.6127360552 -0.9542614188 O1 -0.3770620000 2 C5_0 C 0.2486180584 0.3574366270 -1.0043668302 C3 -0.1201610000 2 H4_0 H 0.2968557486 0.4904528525 -1.0599973748 H 0.1201610000 0 H6_0 H 0.1741677426 0.2326206651 -0.9121989153 H 0.1201610000 0 H5_0 H 0.3333239064 0.3322402461 -1.0963238572 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1650 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.3893763411 _cell_length_b 8.8499653674 _cell_length_c 15.6108523731 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.0899066561 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.5024572477 0.3782240211 0.6070683255 S2 -0.0456008000 3 C8_0 C -1.5642422016 0.5607236359 0.6468219682 C3 0.4517458000 2 C11_0 C -1.6755331722 0.3206642705 0.6258503512 C3 0.0995224000 2 N0_0 N -1.4809685489 0.6812106960 0.6469365874 N -0.5066723000 2 C9_0 C -1.7153220658 0.5740388999 0.6743334101 C3 -0.4854364000 2 C1_0 C -1.7029726297 0.1609034126 0.6090648749 C4 -0.1639421000 3 C10_0 C -1.7762054701 0.4373182614 0.6614042809 C3 -0.1193350000 2 C2_0 C -1.3376373779 0.6895440895 0.6293906387 C3 0.4659746000 2 H0_0 H -1.5286821684 0.7873209978 0.6575066193 H 0.3325750000 0 C0_0 C -1.7965061275 0.7097588717 0.7095575422 C2 0.5043514000 1 H1_0 H -1.6080027777 0.1125977845 0.5411791207 H 0.0677642000 0 H2_0 H -1.8033671015 0.1562638495 0.6027410242 H 0.0677642000 0 H3_0 H -1.7229128561 0.0875605101 0.6714253857 H 0.0677642000 0 H8_0 H -1.8928496045 0.4250002967 0.6817795563 H 0.1201610000 0 C3_0 C -1.2645347694 0.8330567894 0.6147066105 C3 -0.3694294000 2 C7_0 C -1.2545829370 0.5604635187 0.6248091289 C3 -0.1393062000 2 N2_0 N -1.8640088191 0.8228970327 0.7381445471 N -0.4826460000 1 N1_0 N -1.3358244181 0.9735374048 0.6184277617 N 0.6580224000 2 C4_0 C -1.1162962332 0.8418429489 0.5944983665 C3 -0.0094750000 2 C6_0 C -1.1091452549 0.5721758328 0.6055614667 C3 -0.1201610000 2 H7_0 H -1.3068288972 0.4494774700 0.6401578819 H 0.1201610000 0 O0_0 O -1.4743421575 0.9736877777 0.6466901373 O1 -0.3770620000 2 O1_0 O -1.2613956654 1.0926450274 0.5938869794 O1 -0.3770620000 2 C5_0 C -1.0378423632 0.7128857414 0.5889482217 C3 -0.1201610000 2 H4_0 H -1.0667184234 0.9533866815 0.5843655207 H 0.1201610000 0 H6_0 H -1.0517853118 0.4694600617 0.6056171085 H 0.1201610000 0 H5_0 H -0.9230788472 0.7213586255 0.5729415782 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1651 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.4867303321 _cell_length_b 19.2892785583 _cell_length_c 8.3182733535 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4832729849 0.3374567350 0.2004587194 S2 -0.0456008000 3 C8_0 C -0.5484681041 0.3125736222 0.3908064016 C3 0.4517458000 2 C11_0 C -0.4389826155 0.2533041588 0.1402107018 C3 0.0995224000 2 N0_0 N -0.5981639903 0.3567654816 0.5125083708 N -0.5066723000 2 C9_0 C -0.5344265027 0.2403987499 0.4066105876 C3 -0.4854364000 2 C1_0 C -0.3806871693 0.2391393801 -0.0277777658 C4 -0.1639421000 3 C10_0 C -0.4713600759 0.2077817498 0.2631077556 C3 -0.1193350000 2 C2_0 C -0.6724579418 0.4217690007 0.5056263171 C3 0.4659746000 2 H0_0 H -0.5796177550 0.3404885536 0.6298019160 H 0.3325750000 0 C0_0 C -0.5850325788 0.2036836912 0.5457597275 C2 0.5043514000 1 H1_0 H -0.3111248527 0.2834481869 -0.0817734023 H 0.0677642000 0 H2_0 H -0.4948530113 0.2272092497 -0.1061563946 H 0.0677642000 0 H3_0 H -0.2902184272 0.1944170020 -0.0304711907 H 0.0677642000 0 H8_0 H -0.4523874230 0.1520330312 0.2530068500 H 0.1201610000 0 C3_0 C -0.7140124877 0.4589185352 0.6503646337 C3 -0.3694294000 2 C7_0 C -0.7154321958 0.4551090668 0.3590717527 C3 -0.1393062000 2 N2_0 N -0.6286327081 0.1724654243 0.6600964630 N -0.4826460000 1 N1_0 N -0.6716383967 0.4327442082 0.8073247607 N 0.6580224000 2 C4_0 C -0.7986357236 0.5239417587 0.6441521328 C3 -0.0094750000 2 C6_0 C -0.7959569827 0.5196834020 0.3558111771 C3 -0.1201610000 2 H7_0 H -0.6864854448 0.4299777205 0.2449195460 H 0.1201610000 0 O0_0 O -0.7070280726 0.4681469153 0.9286509384 O1 -0.3770620000 2 O1_0 O -0.5971816051 0.3738414350 0.8193790949 O1 -0.3770620000 2 C5_0 C -0.8399175835 0.5544444128 0.4987071583 C3 -0.1201610000 2 H4_0 H -0.8279449531 0.5491219328 0.7581381791 H 0.1201610000 0 H6_0 H -0.8249712726 0.5439226721 0.2403734702 H 0.1201610000 0 H5_0 H -0.9037233395 0.6050923438 0.4938852258 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1652 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.5234095437 _cell_length_b 9.0928327196 _cell_length_c 13.7170816515 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.2426392958 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4516534501 0.7952695169 -0.5951830731 S2 -0.0456008000 3 C8_0 C 0.5291482806 0.7311786237 -0.5142522070 C3 0.4517458000 2 C11_0 C 0.4057901188 0.7276228120 -0.5176380794 C3 0.0995224000 2 N0_0 N 0.5899659015 0.7311983193 -0.5362864488 N -0.5066723000 2 C9_0 C 0.5192643918 0.6612258604 -0.4289981293 C3 -0.4854364000 2 C1_0 C 0.3302089688 0.7512640494 -0.5467698158 C4 -0.1639421000 3 C10_0 C 0.4486329067 0.6586073328 -0.4329886821 C3 -0.1193350000 2 C2_0 C 0.6119121943 0.8234714058 -0.5987143941 C3 0.4659746000 2 H0_0 H 0.6236233162 0.6450272651 -0.5091875957 H 0.3325750000 0 C0_0 C 0.5738263969 0.6019109084 -0.3483754746 C2 0.5043514000 1 H1_0 H 0.3164986850 0.8684592362 -0.5570593725 H 0.0677642000 0 H2_0 H 0.3112875009 0.7062669863 -0.4865955972 H 0.0677642000 0 H3_0 H 0.3032088642 0.6941001050 -0.6188006212 H 0.0677642000 0 H8_0 H 0.4305368348 0.6083086663 -0.3741332673 H 0.1201610000 0 C3_0 C 0.6715348966 0.7893894760 -0.6274139056 C3 -0.3694294000 2 C7_0 C 0.5785712589 0.9576546130 -0.6349349842 C3 -0.1393062000 2 N2_0 N 0.6192135927 0.5557437449 -0.2800856989 N -0.4826460000 1 N1_0 N 0.7104064609 0.6572765200 -0.5941503071 N 0.6580224000 2 C4_0 C 0.6959089548 0.8875720150 -0.6871495401 C3 -0.0094750000 2 C6_0 C 0.6030592352 1.0520967701 -0.6944029819 C3 -0.1201610000 2 H7_0 H 0.5343909110 0.9899914295 -0.6121722237 H 0.1201610000 0 O0_0 O 0.7615824795 0.6327019883 -0.6220305296 O1 -0.3770620000 2 O1_0 O 0.6928216612 0.5693334928 -0.5354749785 O1 -0.3770620000 2 C5_0 C 0.6620097792 1.0182959126 -0.7210044166 C3 -0.1201610000 2 H4_0 H 0.7423918780 0.8588911091 -0.7049417749 H 0.1201610000 0 H6_0 H 0.5766726318 1.1560364154 -0.7190127952 H 0.1201610000 0 H5_0 H 0.6813564660 1.0937661503 -0.7669296015 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1653 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.1911139805 _cell_length_b 3.9686785360 _cell_length_c 23.8063440503 _cell_angle_alpha 90.0000000000 _cell_angle_beta 125.4458740677 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0032238026 0.8467293275 0.8225356514 S2 -0.0456008000 3 C8_0 C -0.1165437523 0.6593967229 0.8093349560 C3 0.4517458000 2 C11_0 C 0.0597078910 0.8962851658 0.9103452130 C3 0.0995224000 2 N0_0 N -0.1941203454 0.5351744680 0.7445205425 N -0.5066723000 2 C9_0 C -0.1060286676 0.6389700257 0.8715189056 C3 -0.4854364000 2 C1_0 C 0.1705249965 1.0428510247 0.9555031015 C4 -0.1639421000 3 C10_0 C -0.0057339646 0.7772355668 0.9280805412 C3 -0.1193350000 2 C2_0 C -0.3046533421 0.5582378312 0.7061963066 C3 0.4659746000 2 H0_0 H -0.1691313914 0.4138690010 0.7176669973 H 0.3325750000 0 C0_0 C -0.1801137972 0.4723075936 0.8795531488 C2 0.5043514000 1 H1_0 H 0.1818754897 1.2556940711 0.9308400834 H 0.0677642000 0 H2_0 H 0.2321942682 0.8532922777 0.9677983440 H 0.0677642000 0 H3_0 H 0.1856039002 1.1297468677 1.0041072287 H 0.0677642000 0 H8_0 H 0.0177428994 0.7791378050 0.9807682220 H 0.1201610000 0 C3_0 C -0.3700148556 0.4126989780 0.6385688932 C3 -0.3694294000 2 C7_0 C -0.3588703537 0.7302776747 0.7297276964 C3 -0.1393062000 2 N2_0 N -0.2399020210 0.3290762035 0.8871423019 N -0.4826460000 1 N1_0 N -0.3243505924 0.2335631835 0.6088000883 N 0.6580224000 2 C4_0 C -0.4833628556 0.4365072643 0.5983411045 C3 -0.0094750000 2 C6_0 C -0.4705768297 0.7467811422 0.6895832432 C3 -0.1201610000 2 H7_0 H -0.3119899638 0.8546120392 0.7797154253 H 0.1201610000 0 O0_0 O -0.3839523273 0.1298252043 0.5485550001 O1 -0.3770620000 2 O1_0 O -0.2229027941 0.1798327903 0.6450577477 O1 -0.3770620000 2 C5_0 C -0.5338053697 0.5985349549 0.6238153776 C3 -0.1201610000 2 H4_0 H -0.5290809252 0.3204857789 0.5475301166 H 0.1201610000 0 H6_0 H -0.5103318959 0.8818179932 0.7090078275 H 0.1201610000 0 H5_0 H -0.6214096066 0.6147057880 0.5937651590 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1654 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.2296922363 _cell_length_b 8.3713070313 _cell_length_c 22.5465257404 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6199201658 0.5679571060 0.1314185013 S2 -0.0456008000 3 C8_0 C -0.6227692852 0.3959670762 0.1735210050 C3 0.4517458000 2 C11_0 C -0.6268362744 0.4640887948 0.0649880099 C3 0.0995224000 2 N0_0 N -0.6208386879 0.3851354174 0.2341471903 N -0.5066723000 2 C9_0 C -0.6264394500 0.2615634570 0.1362780788 C3 -0.4854364000 2 C1_0 C -0.6302728632 0.5538743611 0.0078921709 C4 -0.1639421000 3 C10_0 C -0.6287600344 0.3027302199 0.0747597601 C3 -0.1193350000 2 C2_0 C -0.6258391999 0.4994829827 0.2773933634 C3 0.4659746000 2 H0_0 H -0.6179145847 0.2714927898 0.2522225070 H 0.3325750000 0 C0_0 C -0.6257128771 0.1046578933 0.1586455596 C2 0.5043514000 1 H1_0 H -0.5656630110 0.6357754155 0.0034959824 H 0.0677642000 0 H2_0 H -0.6995125451 0.6262547805 0.0042003038 H 0.0677642000 0 H3_0 H -0.6282429418 0.4695623945 -0.0293795246 H 0.0677642000 0 H8_0 H -0.6312943663 0.2148587405 0.0391980435 H 0.1201610000 0 C3_0 C -0.6264980583 0.4552552275 0.3389562321 C3 -0.3694294000 2 C7_0 C -0.6299104052 0.6644963702 0.2646361094 C3 -0.1393062000 2 N2_0 N -0.6240521036 -0.0246664619 0.1784856802 N -0.4826460000 1 N1_0 N -0.6177758248 0.2932464147 0.3584902965 N 0.6580224000 2 C4_0 C -0.6332019176 0.5724737628 0.3834928665 C3 -0.0094750000 2 C6_0 C -0.6350162575 0.7776661261 0.3091168031 C3 -0.1201610000 2 H7_0 H -0.6282936339 0.7081362604 0.2192815178 H 0.1201610000 0 O0_0 O -0.6134400246 0.1823606355 0.3203338309 O1 -0.3770620000 2 O1_0 O -0.6141194529 0.2635819601 0.4127954555 O1 -0.3770620000 2 C5_0 C -0.6374316647 0.7324681477 0.3690800732 C3 -0.1201610000 2 H4_0 H -0.6337459772 0.5322440200 0.4293485533 H 0.1201610000 0 H6_0 H -0.6366962814 0.9035826172 0.2969889020 H 0.1201610000 0 H5_0 H -0.6417611873 0.8229473609 0.4035300417 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1655 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.9370431213 _cell_length_b 5.0642029073 _cell_length_c 20.0240564430 _cell_angle_alpha 83.6223843210 _cell_angle_beta 89.8933068978 _cell_angle_gamma 95.2312619050 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8759045454 0.3162348736 0.1811329824 S2 -0.0456008000 3 C8_0 C 1.0999530379 0.1312181940 0.2035499308 C3 0.4517458000 2 C11_0 C 0.8493333208 0.1966103477 0.1030942996 C3 0.0995224000 2 N0_0 N 1.2213835540 0.1299656271 0.2615865530 N -0.5066723000 2 C9_0 C 1.1485093495 -0.0228327915 0.1521421465 C3 -0.4854364000 2 C1_0 C 0.6769487432 0.2911774534 0.0541258994 C4 -0.1639421000 3 C10_0 C 1.0035995189 0.0168763484 0.0958065893 C3 -0.1193350000 2 C2_0 C 1.2076212559 0.2670200675 0.3164309369 C3 0.4659746000 2 H0_0 H 1.3547786660 0.0104945032 0.2659019775 H 0.3325750000 0 C0_0 C 1.3216746179 -0.1957534595 0.1563510037 C2 0.5043514000 1 H1_0 H 0.7233274916 0.4975226840 0.0317568269 H 0.0677642000 0 H2_0 H 0.5099254331 0.2886277415 0.0778344521 H 0.0677642000 0 H3_0 H 0.6624234935 0.1632943703 0.0132402318 H 0.0677642000 0 H8_0 H 1.0130943781 -0.0907460826 0.0519857468 H 0.1201610000 0 C3_0 C 1.3625610419 0.2271855640 0.3708372305 C3 -0.3694294000 2 C7_0 C 1.0446012698 0.4490386440 0.3236193705 C3 -0.1393062000 2 N2_0 N 1.4663190165 -0.3392234679 0.1600341223 N -0.4826460000 1 N1_0 N 1.5386930801 0.0513876997 0.3703588192 N 0.6580224000 2 C4_0 C 1.3484103775 0.3624679508 0.4280553783 C3 -0.0094750000 2 C6_0 C 1.0353245562 0.5825204901 0.3801261942 C3 -0.1201610000 2 H7_0 H 0.9219584206 0.4875092749 0.2842904079 H 0.1201610000 0 O0_0 O 1.5650252175 -0.0710963526 0.3193097045 O1 -0.3770620000 2 O1_0 O 1.6645382421 0.0226634521 0.4199702197 O1 -0.3770620000 2 C5_0 C 1.1879627788 0.5404440986 0.4329031981 C3 -0.1201610000 2 H4_0 H 1.4667605280 0.3193112725 0.4682209082 H 0.1201610000 0 H6_0 H 0.9064283955 0.7210122108 0.3833787260 H 0.1201610000 0 H5_0 H 1.1793411905 0.6466099558 0.4771315096 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1656 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1702590627 _cell_length_b 20.2353995786 _cell_length_c 8.5068619497 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.3411011295 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2394298980 0.8876619984 0.4248776579 S2 -0.0456008000 3 C8_0 C -0.4175528455 0.9054080449 0.3758432955 C3 0.4517458000 2 C11_0 C -0.3366126827 0.8128737239 0.5249092282 C3 0.0995224000 2 N0_0 N -0.4357464055 0.9610661758 0.2934327479 N -0.5066723000 2 C9_0 C -0.5466034730 0.8534554247 0.4332335144 C3 -0.4854364000 2 C1_0 C -0.2427148300 0.7712249288 0.6033590561 C4 -0.1639421000 3 C10_0 C -0.4987724868 0.8017795964 0.5189479564 C3 -0.1193350000 2 C2_0 C -0.3235837869 1.0150951032 0.2242076510 C3 0.4659746000 2 H0_0 H -0.5519385695 0.9641317052 0.2743974535 H 0.3325750000 0 C0_0 C -0.7016392966 0.8514774905 0.4024201420 C2 0.5043514000 1 H1_0 H -0.0926319337 0.7707878660 0.5178857671 H 0.0677642000 0 H2_0 H -0.2964363688 0.7205753119 0.6212108378 H 0.0677642000 0 H3_0 H -0.2674385568 0.7900999064 0.7338090760 H 0.0677642000 0 H8_0 H -0.5826088255 0.7577044309 0.5732978741 H 0.1201610000 0 C3_0 C -0.3746896623 1.0668024375 0.1396639803 C3 -0.3694294000 2 C7_0 C -0.1550536725 1.0235067461 0.2306524130 C3 -0.1393062000 2 N2_0 N -0.8287282019 0.8487349524 0.3739386856 N -0.4826460000 1 N1_0 N -0.5438881934 1.0662274392 0.1280715823 N 0.6580224000 2 C4_0 C -0.2581365599 1.1213520712 0.0632791264 C3 -0.0094750000 2 C6_0 C -0.0432734797 1.0780387011 0.1563522107 C3 -0.1201610000 2 H7_0 H -0.1082439131 0.9863658121 0.2929141150 H 0.1201610000 0 O0_0 O -0.6532131214 1.0175029689 0.1907312621 O1 -0.3770620000 2 O1_0 O -0.5823188160 1.1136256514 0.0569669557 O1 -0.3770620000 2 C5_0 C -0.0937248859 1.1272366126 0.0707382866 C3 -0.1201610000 2 H4_0 H -0.3010940569 1.1580079432 -0.0033379137 H 0.1201610000 0 H6_0 H 0.0866247209 1.0816905559 0.1627432176 H 0.1201610000 0 H5_0 H -0.0041655196 1.1694537400 0.0100514171 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1657 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C 2 2 2_1' _symmetry_Int_Tables_number 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z+1/2 4 x,-y,-z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z+1/2 7 -x+1/2,y+1/2,-z+1/2 8 x+1/2,-y+1/2,-z _cell_length_a 8.1157842163 _cell_length_b 22.8219748635 _cell_length_c 13.2022996950 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7301559633 0.0920026261 1.1315715530 S2 -0.0456008000 3 C8_0 C 0.5264440914 0.1128618365 1.1193593496 C3 0.4517458000 2 C11_0 C 0.6812722430 0.0178178290 1.1334638875 C3 0.0995224000 2 N0_0 N 0.4660650304 0.1689589109 1.1165498774 N -0.5066723000 2 C9_0 C 0.4247842730 0.0631159370 1.1135248110 C3 -0.4854364000 2 C1_0 C 0.8104412576 -0.0277686620 1.1479372026 C4 -0.1639421000 3 C10_0 C 0.5153992938 0.0097852364 1.1227000756 C3 -0.1193350000 2 C2_0 C 0.5425064986 0.2223697890 1.1215600925 C3 0.4659746000 2 H0_0 H 0.3393108318 0.1736706355 1.1106025568 H 0.3325750000 0 C0_0 C 0.2529556206 0.0657379976 1.0995176850 C2 0.5043514000 1 H1_0 H 0.9067138444 -0.0254319368 1.0895052443 H 0.0677642000 0 H2_0 H 0.7523334790 -0.0711594906 1.1448035015 H 0.0677642000 0 H3_0 H 0.8716147986 -0.0230233719 1.2218588566 H 0.0677642000 0 H8_0 H 0.4578963947 -0.0332662757 1.1210412478 H 0.1201610000 0 C3_0 C 0.4473094256 0.2752979558 1.1152736212 C3 -0.3694294000 2 C7_0 C 0.7146893519 0.2291599935 1.1332161196 C3 -0.1393062000 2 N2_0 N 0.1102170223 0.0675933160 1.0865330893 N -0.4826460000 1 N1_0 N 0.2709240369 0.2753332427 1.1101136951 N 0.6580224000 2 C4_0 C 0.5246928661 0.3303723838 1.1157806889 C3 -0.0094750000 2 C6_0 C 0.7880277404 0.2839305168 1.1358436618 C3 -0.1201610000 2 H7_0 H 0.7937031604 0.1909322291 1.1400008847 H 0.1201610000 0 O0_0 O 0.1954536019 0.3229861753 1.1053255020 O1 -0.3770620000 2 O1_0 O 0.1937665351 0.2270329205 1.1112325666 O1 -0.3770620000 2 C5_0 C 0.6933144955 0.3350684972 1.1260704295 C3 -0.1201610000 2 H4_0 H 0.4474673644 0.3688813029 1.1074131534 H 0.1201610000 0 H6_0 H 0.9214922053 0.2867579405 1.1437627199 H 0.1201610000 0 H5_0 H 0.7515927702 0.3780462457 1.1261050732 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1658 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.7035608092 _cell_length_b 8.7065373088 _cell_length_c 13.2019840558 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1312237555 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6296841468 0.9542166814 -0.1086701700 S2 -0.0456008000 3 C8_0 C -0.6587764621 1.1405976905 -0.1137905275 C3 0.4517458000 2 C11_0 C -0.6709190929 0.9003982597 -0.2170880010 C3 0.0995224000 2 N0_0 N -0.6393411563 1.2611299415 -0.0544187074 N -0.5066723000 2 C9_0 C -0.6998454021 1.1579423696 -0.1962853485 C3 -0.4854364000 2 C1_0 C -0.6660221518 0.7410145381 -0.2575106377 C4 -0.1639421000 3 C10_0 C -0.7057654188 1.0204714376 -0.2545252654 C3 -0.1193350000 2 C2_0 C -0.6077315690 1.2608451159 0.0357075952 C3 0.4659746000 2 H0_0 H -0.6433719148 1.3702716358 -0.0842017433 H 0.3325750000 0 C0_0 C -0.7306552921 1.2974301615 -0.2198869118 C2 0.5043514000 1 H1_0 H -0.6897551208 0.7366102347 -0.3311577103 H 0.0677642000 0 H2_0 H -0.6893249118 0.6565060224 -0.2072191736 H 0.0677642000 0 H3_0 H -0.6153809061 0.7065838382 -0.2686310443 H 0.0677642000 0 H8_0 H -0.7339164098 1.0119994609 -0.3233095802 H 0.1201610000 0 C3_0 C -0.5783733518 1.3976485584 0.0736431178 C3 -0.3694294000 2 C7_0 C -0.6033364830 1.1277762210 0.0965264523 C3 -0.1393062000 2 N2_0 N -0.7564807496 1.4130496391 -0.2399023514 N -0.4826460000 1 N1_0 N -0.5787007837 1.5407673234 0.0193557078 N 0.6580224000 2 C4_0 C -0.5458351581 1.3963310337 0.1661048140 C3 -0.0094750000 2 C6_0 C -0.5709252975 1.1293758042 0.1873359812 C3 -0.1201610000 2 H7_0 H -0.6276108767 1.0231571566 0.0729681961 H 0.1201610000 0 O0_0 O -0.6052008695 1.5473772553 -0.0661202047 O1 -0.3770620000 2 O1_0 O -0.5517636299 1.6552732844 0.0568425102 O1 -0.3770620000 2 C5_0 C -0.5411538988 1.2636424170 0.2227415521 C3 -0.1201610000 2 H4_0 H -0.5249951715 1.5037461048 0.1914351040 H 0.1201610000 0 H6_0 H -0.5702291889 1.0251172032 0.2329873878 H 0.1201610000 0 H5_0 H -0.5160037763 1.2640750509 0.2946758635 H 0.1201610000 0 C9_1 C -0.8037193337 0.8395984437 -0.0364797641 C3 -0.4854364000 2 C0_1 C -0.7737244939 0.6993740089 -0.0123252246 C2 0.5043514000 1 C8_1 C -0.8440021712 0.8592200761 -0.1197540497 C3 0.4517458000 2 C10_1 C -0.7969422341 0.9766937235 0.0220132741 C3 -0.1193350000 2 N2_1 N -0.7481140759 0.5839004485 0.0086579294 N -0.4826460000 1 S0_1 S -0.8708125079 1.0473454304 -0.1255296015 S2 -0.0456008000 3 N0_1 N -0.8644357380 0.7403217782 -0.1796787267 N -0.5066723000 2 C11_1 C -0.8302941233 1.0986967269 -0.0159871851 C3 0.0995224000 2 H8_1 H -0.7691627792 0.9834886334 0.0912524631 H 0.1201610000 0 C2_1 C -0.8969661610 0.7427358336 -0.2691820570 C3 0.4659746000 2 H0_1 H -0.8615100748 0.6309278081 -0.1499737144 H 0.3325750000 0 C1_1 C -0.8346319130 1.2580390842 0.0245845749 C4 -0.1639421000 3 C3_1 C -0.9273103588 0.6070796446 -0.3070100685 C3 -0.3694294000 2 C7_1 C -0.9014231020 0.8765996860 -0.3293826426 C3 -0.1393062000 2 H1_1 H -0.8175898284 1.3439821648 -0.0303530184 H 0.0677642000 0 H2_1 H -0.8048331713 1.2664542523 0.0922681795 H 0.0677642000 0 H3_1 H -0.8845809915 1.2870023752 0.0466712697 H 0.0677642000 0 N1_1 N -0.9268995294 0.4627612559 -0.2539026284 N 0.6580224000 2 C4_1 C -0.9606673942 0.6104338132 -0.3986369325 C3 -0.0094750000 2 C6_1 C -0.9348505995 0.8771013328 -0.4193597838 C3 -0.1201610000 2 H7_1 H -0.8764936950 0.9804139580 -0.3059807314 H 0.1201610000 0 O0_1 O -0.9014859881 0.4556673343 -0.1675762238 O1 -0.3770620000 2 O1_1 O -0.9523677967 0.3481225382 -0.2933292387 O1 -0.3770620000 2 C5_1 C -0.9653263188 0.7437833674 -0.4545956375 C3 -0.1201610000 2 H4_1 H -0.9830713396 0.5041738761 -0.4227360456 H 0.1201610000 0 H6_1 H -0.9362285629 0.9820353611 -0.4643368587 H 0.1201610000 0 H5_1 H -0.9914656257 0.7447619174 -0.5256399042 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1659 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9233249753 _cell_length_b 19.1674640090 _cell_length_c 15.9562844962 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.0508518528 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5130216582 0.2959876435 0.0551292527 S2 -0.0456008000 3 C8_0 C -0.6837383720 0.3075017770 0.1563544879 C3 0.4517458000 2 C11_0 C -0.6104798818 0.2072771592 0.0546662808 C3 0.0995224000 2 N0_0 N -0.7063315233 0.3681616581 0.2020839381 N -0.5066723000 2 C9_0 C -0.8147688453 0.2440782514 0.1878803633 C3 -0.4854364000 2 C1_0 C -0.5171134189 0.1626806961 -0.0193962750 C4 -0.1639421000 3 C10_0 C -0.7709693374 0.1881115381 0.1292474010 C3 -0.1193350000 2 C2_0 C -0.5985563773 0.4347955780 0.1856273058 C3 0.4659746000 2 H0_0 H -0.8411116612 0.3655567693 0.2597569469 H 0.3325750000 0 C0_0 C -0.9737532781 0.2377423143 0.2687659160 C2 0.5043514000 1 H1_0 H -0.6172537619 0.1098623453 -0.0081736813 H 0.0677642000 0 H2_0 H -0.2396690421 0.1588878609 -0.0309497482 H 0.0677642000 0 H3_0 H -0.6210788309 0.1832370423 -0.0769985508 H 0.0677642000 0 H8_0 H -0.8584319357 0.1350581882 0.1416381424 H 0.1201610000 0 C3_0 C -0.6780566258 0.4895830659 0.2447828678 C3 -0.3694294000 2 C7_0 C -0.4084053204 0.4540343128 0.1115435066 C3 -0.1393062000 2 N2_0 N -1.1051998036 0.2325618438 0.3361392392 N -0.4826460000 1 N1_0 N -0.8722993144 0.4777681820 0.3225314874 N 0.6580224000 2 C4_0 C -0.5778002752 0.5586085888 0.2277609840 C3 -0.0094750000 2 C6_0 C -0.3139344992 0.5226497537 0.0961953411 C3 -0.1201610000 2 H7_0 H -0.3337469248 0.4142284804 0.0656040555 H 0.1201610000 0 O0_0 O -0.9901697734 0.4172957262 0.3382077325 O1 -0.3770620000 2 O1_0 O -0.9250774360 0.5270305768 0.3721124447 O1 -0.3770620000 2 C5_0 C -0.3997483252 0.5759216331 0.1536651202 C3 -0.1201610000 2 H4_0 H -0.6465744248 0.5980299225 0.2745711248 H 0.1201610000 0 H6_0 H -0.1702455815 0.5353165002 0.0379411792 H 0.1201610000 0 H5_0 H -0.3273042205 0.6297709175 0.1405783317 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1660 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 18.0460530127 _cell_length_b 8.9914722295 _cell_length_c 7.4046716795 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.6909374260 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0301553090 1.0499066762 0.7602867955 S2 -0.0456008000 3 C8_0 C -0.0489728435 1.2372024962 0.7854716984 C3 0.4517458000 2 C11_0 C -0.1138627542 0.9955250192 0.8433605825 C3 0.0995224000 2 N0_0 N -0.0040035658 1.3543708308 0.7448440780 N -0.5066723000 2 C9_0 C -0.1197958092 1.2550863838 0.8505758817 C3 -0.4854364000 2 C1_0 C -0.1300246219 0.8353921401 0.8729457927 C4 -0.1639421000 3 C10_0 C -0.1556538596 1.1166837933 0.8829109728 C3 -0.1193350000 2 C2_0 C 0.0676859596 1.3581636359 0.6931062777 C3 0.4659746000 2 H0_0 H -0.0254533535 1.4605758263 0.7559624583 H 0.3325750000 0 C0_0 C -0.1532253684 1.3934677572 0.8814915533 C2 0.5043514000 1 H1_0 H -0.1852382689 0.8237954316 0.9245918902 H 0.0677642000 0 H2_0 H -0.0893492289 0.7856432648 0.9720341648 H 0.0677642000 0 H3_0 H -0.1281700119 0.7696541554 0.7484714860 H 0.0677642000 0 H8_0 H -0.2099425488 1.1081240614 0.9385541424 H 0.1201610000 0 C3_0 C 0.1026237990 1.4966585889 0.6530664514 C3 -0.3694294000 2 C7_0 C 0.1113839117 1.2287991833 0.6781744764 C3 -0.1393062000 2 N2_0 N -0.1831690259 1.5061330992 0.9087520076 N -0.4826460000 1 N1_0 N 0.0671854221 1.6382027781 0.6719228683 N 0.6580224000 2 C4_0 C 0.1753526049 1.5000533230 0.5964871970 C3 -0.0094750000 2 C6_0 C 0.1833700025 1.2352646610 0.6249686498 C3 -0.1201610000 2 H7_0 H 0.0894086721 1.1209665646 0.7135686817 H 0.1201610000 0 O0_0 O 0.1006997913 1.7544152191 0.6361880671 O1 -0.3770620000 2 O1_0 O 0.0019013906 1.6417050978 0.7262337356 O1 -0.3770620000 2 C5_0 C 0.2158096393 1.3710989930 0.5802197237 C3 -0.1201610000 2 H4_0 H 0.1986100247 1.6085741561 0.5694810998 H 0.1201610000 0 H6_0 H 0.2151044869 1.1323245280 0.6224600765 H 0.1201610000 0 H5_0 H 0.2722361510 1.3754128495 0.5364199546 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1661 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 41.5248947338 _cell_length_b 3.9055851534 _cell_length_c 15.0628137028 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5859026040 0.5546941709 0.9089934613 S2 -0.0456008000 3 C8_0 C 0.5959914141 0.4359527355 1.0159270680 C3 0.4517458000 2 C11_0 C 0.5463833516 0.4155776932 0.9207355048 C3 0.0995224000 2 N0_0 N 0.6249288318 0.4845120675 1.0579848235 N -0.5066723000 2 C9_0 C 0.5693727520 0.2871449019 1.0585549982 C3 -0.4854364000 2 C1_0 C 0.5231569261 0.4462441592 0.8457358075 C4 -0.1639421000 3 C10_0 C 0.5414241831 0.2805135365 1.0033959233 C3 -0.1193350000 2 C2_0 C 0.6531591260 0.6302207619 1.0298406944 C3 0.4659746000 2 H0_0 H 0.6260780091 0.4180484811 1.1245911916 H 0.3325750000 0 C0_0 C 0.5707217869 0.1567981370 1.1455576560 C2 0.5043514000 1 H1_0 H 0.5322371106 0.3128521980 0.7865968697 H 0.0677642000 0 H2_0 H 0.5191005042 0.7144037893 0.8267610231 H 0.0677642000 0 H3_0 H 0.4999291634 0.3341416650 0.8648712932 H 0.0677642000 0 H8_0 H 0.5184374455 0.1773313136 1.0252164841 H 0.1201610000 0 C3_0 C 0.6789514053 0.6868695307 1.0915428666 C3 -0.3694294000 2 C7_0 C 0.6586356748 0.7302082727 0.9409607003 C3 -0.1393062000 2 N2_0 N 0.5722555573 0.0441524559 1.2175596290 N -0.4826460000 1 N1_0 N 0.6775962523 0.5768662408 1.1824726135 N 0.6580224000 2 C4_0 C 0.7075057244 0.8496539160 1.0643997963 C3 -0.0094750000 2 C6_0 C 0.6870187590 0.8868859025 0.9154077952 C3 -0.1201610000 2 H7_0 H 0.6408076122 0.6772363955 0.8899435358 H 0.1201610000 0 O0_0 O 0.7010316208 0.6324187572 1.2320087631 O1 -0.3770620000 2 O1_0 O 0.6527288424 0.4206705896 1.2102280938 O1 -0.3770620000 2 C5_0 C 0.7115559076 0.9522257278 0.9773444707 C3 -0.1201610000 2 H4_0 H 0.7260686549 0.8903984395 1.1143605376 H 0.1201610000 0 H6_0 H 0.6902241105 0.9588321899 0.8461143616 H 0.1201610000 0 H5_0 H 0.7335677592 1.0814145390 0.9569216420 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1662 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 6_1' _symmetry_Int_Tables_number 169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 -x,-y,z+1/2 5 y,-x+y,z+5/6 6 x-y,x,z+1/6 _cell_length_a 8.8311187305 _cell_length_b 8.8311187305 _cell_length_c 26.6135987029 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4295541639 0.3814520455 -0.9881492875 S2 -0.0456008000 3 C8_0 C -0.2119146654 0.4372647883 -0.9865702271 C3 0.4517458000 2 C11_0 C -0.4683508295 0.2633317531 -1.0435350996 C3 0.0995224000 2 N0_0 N -0.0869611820 0.5602982094 -0.9553394467 N -0.5066723000 2 C9_0 C -0.1730946493 0.3620268931 -1.0272655408 C3 -0.4854364000 2 C1_0 C -0.6465988861 0.1721100962 -1.0661595058 C4 -0.1639421000 3 C10_0 C -0.3202587924 0.2649900014 -1.0594727824 C3 -0.1193350000 2 C2_0 C -0.1109290998 0.6288953769 -0.9118882700 C3 0.4659746000 2 H0_0 H 0.0372993606 0.6355928397 -0.9699312949 H 0.3325750000 0 C0_0 C -0.0040991739 0.3877031412 -1.0354511130 C2 0.5043514000 1 H1_0 H -0.6367229216 0.1496945817 -1.1063112792 H 0.0677642000 0 H2_0 H -0.7122041882 0.2493993600 -1.0623548270 H 0.0677642000 0 H3_0 H -0.7294972198 0.0440572187 -1.0484272261 H 0.0677642000 0 H8_0 H -0.3153790203 0.1984310505 -1.0932576859 H 0.1201610000 0 C3_0 C 0.0188954798 0.7977634805 -0.8942316634 C3 -0.3694294000 2 C7_0 C -0.2638443366 0.5366297902 -0.8825913348 C3 -0.1393062000 2 N2_0 N 0.1367643562 0.4093351774 -1.0416419095 N -0.4826460000 1 N1_0 N 0.1828578436 0.9014336573 -0.9195046494 N 0.6580224000 2 C4_0 C -0.0110587226 0.8703509775 -0.8509315284 C3 -0.0094750000 2 C6_0 C -0.2901199374 0.6097607386 -0.8398702728 C3 -0.1201610000 2 H7_0 H -0.3595150979 0.4030440061 -0.8930033969 H 0.1201610000 0 O0_0 O 0.2165909057 0.8408614779 -0.9584816312 O1 -0.3770620000 2 O1_0 O 0.2889887940 1.0490012492 -0.9028032827 O1 -0.3770620000 2 C5_0 C -0.1643836199 0.7787859108 -0.8239844215 C3 -0.1201610000 2 H4_0 H 0.0904533499 1.0004591221 -0.8398067844 H 0.1201610000 0 H6_0 H -0.4098657123 0.5331477957 -0.8183271902 H 0.1201610000 0 H5_0 H -0.1874382557 0.8358405298 -0.7906362262 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1663 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.4430837065 _cell_length_b 12.2232424960 _cell_length_c 14.9154456276 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.9343390615 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3694338244 0.5096869162 0.6092121825 S2 -0.0456008000 3 C8_0 C 0.3739417652 0.5978937423 0.6990008981 C3 0.4517458000 2 C11_0 C 0.3630143239 0.3941569854 0.6781811542 C3 0.0995224000 2 N0_0 N 0.3809610874 0.7097914369 0.6967824776 N -0.5066723000 2 C9_0 C 0.3705364294 0.5385568966 0.7800180981 C3 -0.4854364000 2 C1_0 C 0.3550751929 0.2825502317 0.6396287960 C4 -0.1639421000 3 C10_0 C 0.3647033823 0.4233113517 0.7665512344 C3 -0.1193350000 2 C2_0 C 0.3807382669 0.7850059008 0.6287593513 C3 0.4659746000 2 H0_0 H 0.3844423948 0.7484875526 0.7582653961 H 0.3325750000 0 C0_0 C 0.3726107535 0.5903114451 0.8639504770 C2 0.5043514000 1 H1_0 H 0.4181756554 0.2644831857 0.5865575696 H 0.0677642000 0 H2_0 H 0.2864286532 0.2734080913 0.6081008588 H 0.0677642000 0 H3_0 H 0.3541431883 0.2219285486 0.6939759060 H 0.0677642000 0 H8_0 H 0.3616966512 0.3643024481 0.8214519690 H 0.1201610000 0 C3_0 C 0.3798596034 0.8998267961 0.6494446730 C3 -0.3694294000 2 C7_0 C 0.3801090699 0.7563146401 0.5370649679 C3 -0.1393062000 2 N2_0 N 0.3747475807 0.6364656583 0.9325169793 N -0.4826460000 1 N1_0 N 0.3815324179 0.9406855561 0.7394292775 N 0.6580224000 2 C4_0 C 0.3761747547 0.9783002932 0.5812454126 C3 -0.0094750000 2 C6_0 C 0.3768382089 0.8354479621 0.4710665544 C3 -0.1201610000 2 H7_0 H 0.3828710859 0.6705173529 0.5176474163 H 0.1201610000 0 O0_0 O 0.3892210700 0.8738420970 0.8033166195 O1 -0.3770620000 2 O1_0 O 0.3760118471 1.0409866123 0.7537759716 O1 -0.3770620000 2 C5_0 C 0.3741390931 0.9473988909 0.4924812847 C3 -0.1201610000 2 H4_0 H 0.3755368556 1.0640104887 0.6005678938 H 0.1201610000 0 H6_0 H 0.3767797637 0.8108516941 0.4007833814 H 0.1201610000 0 H5_0 H 0.3719145859 1.0085511803 0.4397241895 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1664 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.1279006146 _cell_length_b 8.1581034353 _cell_length_c 16.1318269159 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.6259825261 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0938811735 0.7535633236 -0.2350819789 S2 -0.0456008000 3 C8_0 C 0.1041284718 0.9571726196 -0.2026657210 C3 0.4517458000 2 C11_0 C 0.0573738365 0.8013364313 -0.3505855559 C3 0.0995224000 2 N0_0 N 0.1324870776 1.0177032656 -0.1154121066 N -0.5066723000 2 C9_0 C 0.0801193432 1.0589407213 -0.2798634479 C3 -0.4854364000 2 C1_0 C 0.0358769227 0.6689388803 -0.4207772843 C4 -0.1639421000 3 C10_0 C 0.0537576421 0.9676924690 -0.3628941618 C3 -0.1193350000 2 C2_0 C 0.1582643391 0.9413881248 -0.0322628453 C3 0.4659746000 2 H0_0 H 0.1377458698 1.1438941871 -0.1083857779 H 0.3325750000 0 C0_0 C 0.0839828213 1.2312042492 -0.2744633361 C2 0.5043514000 1 H1_0 H 0.0137967807 0.7232482955 -0.4892432579 H 0.0677642000 0 H2_0 H -0.0059034827 0.5877175051 -0.4159799884 H 0.0677642000 0 H3_0 H 0.0826900378 0.5913017592 -0.4130197330 H 0.0677642000 0 H8_0 H 0.0339851791 1.0261024069 -0.4294415416 H 0.1201610000 0 C3_0 C 0.1904022238 1.0355863732 0.0503588329 C3 -0.3694294000 2 C7_0 C 0.1557899233 0.7696396521 -0.0220771146 C3 -0.1393062000 2 N2_0 N 0.0882122465 1.3743273339 -0.2690439205 N -0.4826460000 1 N1_0 N 0.1937451861 1.2107137114 0.0509410768 N 0.6580224000 2 C4_0 C 0.2195790758 0.9577498136 0.1358628672 C3 -0.0094750000 2 C6_0 C 0.1837791946 0.6959401628 0.0629219122 C3 -0.1201610000 2 H7_0 H 0.1320383451 0.6915936021 -0.0819016175 H 0.1201610000 0 O0_0 O 0.1663141632 1.2883857228 -0.0241061407 O1 -0.3770620000 2 O1_0 O 0.2228281104 1.2854561073 0.1250372875 O1 -0.3770620000 2 C5_0 C 0.2163539190 0.7897680665 0.1427693748 C3 -0.1201610000 2 H4_0 H 0.2448175857 1.0338071154 0.1962112290 H 0.1201610000 0 H6_0 H 0.1815657312 0.5628026341 0.0670499356 H 0.1201610000 0 H5_0 H 0.2386014460 0.7327608200 0.2097583431 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1665 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.2617761762 _cell_length_b 3.8911649173 _cell_length_c 17.5854985724 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.6811695059 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1068465776 1.0480623010 0.9705427118 S2 -0.0456008000 3 C8_0 C 0.1004080571 0.9779688324 0.8714791753 C3 0.4517458000 2 C11_0 C 0.0628784911 0.8785963461 0.9738870765 C3 0.0995224000 2 N0_0 N 0.1246395783 1.0596469293 0.8239414612 N -0.5066723000 2 C9_0 C 0.0652844649 0.8204113889 0.8429874683 C3 -0.4854364000 2 C1_0 C 0.0504021273 0.8610051938 1.0489084235 C4 -0.1639421000 3 C10_0 C 0.0442708177 0.7690341955 0.9017083996 C3 -0.1193350000 2 C2_0 C 0.1593261364 1.2131417108 0.8388362916 C3 0.4659746000 2 H0_0 H 0.1153864499 1.0045169981 0.7651648578 H 0.3325750000 0 C0_0 C 0.0533195502 0.7114924094 0.7651283292 C2 0.5043514000 1 H1_0 H 0.0493214973 1.1140992063 1.0759290463 H 0.0677642000 0 H2_0 H 0.0692694299 0.7024120268 1.0923986625 H 0.0677642000 0 H3_0 H 0.0220516990 0.7478591226 1.0388856468 H 0.0677642000 0 H8_0 H 0.0161909642 0.6547077868 0.8892276508 H 0.1201610000 0 C3_0 C 0.1780822338 1.2863217198 0.7766388260 C3 -0.3694294000 2 C7_0 C 0.1787166820 1.3092952407 0.9147989956 C3 -0.1393062000 2 N2_0 N 0.0442309380 0.6122120145 0.7009052787 N -0.4826460000 1 N1_0 N 0.1620538886 1.2019148227 0.6966331200 N 0.6580224000 2 C4_0 C 0.2139187579 1.4420662384 0.7920156183 C3 -0.0094750000 2 C6_0 C 0.2140425414 1.4601399830 0.9283064000 C3 -0.1201610000 2 H7_0 H 0.1659658299 1.2619217282 0.9642723013 H 0.1201610000 0 O0_0 O 0.1789718557 1.2883030563 0.6450214996 O1 -0.3770620000 2 O1_0 O 0.1310595966 1.0387687016 0.6803851178 O1 -0.3770620000 2 C5_0 C 0.2323280087 1.5262781714 0.8670787472 C3 -0.1201610000 2 H4_0 H 0.2265700436 1.4929889786 0.7424966093 H 0.1201610000 0 H6_0 H 0.2276838721 1.5259627316 0.9881104049 H 0.1201610000 0 H5_0 H 0.2603871653 1.6413847764 0.8778120636 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1666 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 11.6694349748 _cell_length_b 15.6068590576 _cell_length_c 13.9244147731 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.0904362067 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1676957155 0.1304998967 -0.5489796577 S2 -0.0456008000 3 C8_0 C -0.0852286940 0.0393317297 -0.5882898934 C3 0.4517458000 2 C11_0 C -0.2969742974 0.0729188014 -0.4995631391 C3 0.0995224000 2 N0_0 N 0.0325286535 0.0342202424 -0.6370515095 N -0.5066723000 2 C9_0 C -0.1566559037 -0.0338543401 -0.5616671488 C3 -0.4854364000 2 C1_0 C -0.4087724944 0.1191143522 -0.4511337085 C4 -0.1639421000 3 C10_0 C -0.2765297421 -0.0132747429 -0.5116492146 C3 -0.1193350000 2 C2_0 C 0.1171202667 0.0951037259 -0.6733623403 C3 0.4659746000 2 H0_0 H 0.0680971078 -0.0270036733 -0.6510822554 H 0.3325750000 0 C0_0 C -0.1095071043 -0.1172701318 -0.5799866542 C2 0.5043514000 1 H1_0 H -0.4344742775 0.1650471070 -0.5018931297 H 0.0677642000 0 H2_0 H -0.3999197453 0.1543782029 -0.3849731050 H 0.0677642000 0 H3_0 H -0.4809231322 0.0728456917 -0.4258089823 H 0.0677642000 0 H8_0 H -0.3444559973 -0.0617516792 -0.4855455942 H 0.1201610000 0 C3_0 C 0.2364566089 0.0696592580 -0.7206901481 C3 -0.3694294000 2 C7_0 C 0.0940168176 0.1839333232 -0.6672751713 C3 -0.1393062000 2 N2_0 N -0.0653116892 -0.1851002673 -0.5943232199 N -0.4826460000 1 N1_0 N 0.2718679515 -0.0182107465 -0.7325595637 N 0.6580224000 2 C4_0 C 0.3246968868 0.1310912226 -0.7585357149 C3 -0.0094750000 2 C6_0 C 0.1819044450 0.2433082665 -0.7056378242 C3 -0.1201610000 2 H7_0 H 0.0051902796 0.2066809911 -0.6319983107 H 0.1201610000 0 O0_0 O 0.3773110991 -0.0365280210 -0.7726067261 O1 -0.3770620000 2 O1_0 O 0.1952633001 -0.0765536436 -0.7018174836 O1 -0.3770620000 2 C5_0 C 0.2984544577 0.2174596307 -0.7518738769 C3 -0.1201610000 2 H4_0 H 0.4135983116 0.1080823756 -0.7936157576 H 0.1201610000 0 H6_0 H 0.1599683797 0.3113308978 -0.7005093567 H 0.1201610000 0 H5_0 H 0.3671248405 0.2644716668 -0.7819973716 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1667 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.5349734371 _cell_length_b 8.1883855183 _cell_length_c 8.4688538299 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.9243450878 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4069356958 0.2857349642 0.3210390307 S2 -0.0456008000 3 C8_0 C -0.3956610284 0.4896673696 0.2915978905 C3 0.4517458000 2 C11_0 C -0.4454143671 0.3304794534 0.4562600044 C3 0.0995224000 2 N0_0 N -0.3666493674 0.5530333345 0.1930689813 N -0.5066723000 2 C9_0 C -0.4210125796 0.5885377303 0.3854676853 C3 -0.4854364000 2 C1_0 C -0.4696054597 0.1977257257 0.5312669990 C4 -0.1639421000 3 C10_0 C -0.4488835998 0.4955404727 0.4782937789 C3 -0.1193350000 2 C2_0 C -0.3390783849 0.4804700247 0.0935158622 C3 0.4659746000 2 H0_0 H -0.3638516408 0.6792206339 0.1912590611 H 0.3325750000 0 C0_0 C -0.4189790032 0.7602547147 0.3832218162 C2 0.5043514000 1 H1_0 H -0.4916649902 0.2520958694 0.6137662534 H 0.0677642000 0 H2_0 H -0.4532268157 0.1113606378 0.5969862541 H 0.0677642000 0 H3_0 H -0.4834495728 0.1266280129 0.4427174381 H 0.0677642000 0 H8_0 H -0.4705826412 0.5508064388 0.5600064640 H 0.1201610000 0 C3_0 C -0.3117843418 0.5791832361 0.0020037901 C3 -0.3694294000 2 C7_0 C -0.3357058047 0.3095062795 0.0742543949 C3 -0.1393062000 2 N2_0 N -0.4170970213 0.9030187637 0.3775746765 N -0.4826460000 1 N1_0 N -0.3118932424 0.7544035145 0.0083910711 N 0.6580224000 2 C4_0 C -0.2832052201 0.5064829077 -0.0997611081 C3 -0.0094750000 2 C6_0 C -0.3075813741 0.2405460981 -0.0282244308 C3 -0.1201610000 2 H7_0 H -0.3554784587 0.2277060241 0.1397714853 H 0.1201610000 0 O0_0 O -0.2879168946 0.8322783518 -0.0780265306 O1 -0.3770620000 2 O1_0 O -0.3362152039 0.8272051630 0.1014187735 O1 -0.3770620000 2 C5_0 C -0.2809686430 0.3391329678 -0.1157954867 C3 -0.1201610000 2 H4_0 H -0.2628748859 0.5858436084 -0.1648501800 H 0.1201610000 0 H6_0 H -0.3062291823 0.1079475427 -0.0390629627 H 0.1201610000 0 H5_0 H -0.2584746648 0.2863095521 -0.1951736904 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1668 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.2232579824 _cell_length_b 8.6818240597 _cell_length_c 14.0274724863 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.5612364263 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7494591923 0.4593546680 0.0517380366 S2 -0.0456008000 3 C8_0 C -0.8120043310 0.6456694590 0.0449468316 C3 0.4517458000 2 C11_0 C -0.8368087921 0.4039903879 0.1369161833 C3 0.0995224000 2 N0_0 N -0.7713947919 0.7669425804 -0.0032226569 N -0.5066723000 2 C9_0 C -0.8987495303 0.6619182622 0.1064180599 C3 -0.4854364000 2 C1_0 C -0.8268149127 0.2433432255 0.1755700117 C4 -0.1639421000 3 C10_0 C -0.9109042336 0.5236925255 0.1586413362 C3 -0.1193350000 2 C2_0 C -0.7122275228 0.7674967026 -0.0799070468 C3 0.4659746000 2 H0_0 H -0.7772985169 0.8762937730 0.0243123716 H 0.3325750000 0 C0_0 C -0.9633308971 0.8016916020 0.1171113933 C2 0.5043514000 1 H1_0 H -0.7213339799 0.2026384330 0.1959731879 H 0.0677642000 0 H2_0 H -0.8869573146 0.1619892744 0.1211979989 H 0.0677642000 0 H3_0 H -0.8646790710 0.2403430698 0.2416709900 H 0.0677642000 0 H8_0 H -0.9700008002 0.5146633089 0.2124351211 H 0.1201610000 0 C3_0 C -0.6554400873 0.9057686095 -0.1075588251 C3 -0.3694294000 2 C7_0 C -0.7061311458 0.6342216543 -0.1364429294 C3 -0.1393062000 2 N2_0 N -1.0168378555 0.9178977061 0.1264695185 N -0.4826460000 1 N1_0 N -0.6549173780 1.0496090670 -0.0566335881 N 0.6580224000 2 C4_0 C -0.5938697523 0.9054625277 -0.1857447718 C3 -0.0094750000 2 C6_0 C -0.6445847858 0.6368582192 -0.2129531382 C3 -0.1201610000 2 H7_0 H -0.7531648796 0.5281907243 -0.1207567179 H 0.1201610000 0 O0_0 O -0.7016862787 1.0545727218 0.0181047005 O1 -0.3770620000 2 O1_0 O -0.6063587043 1.1664241634 -0.0861851567 O1 -0.3770620000 2 C5_0 C -0.5860762455 0.7723476528 -0.2378077841 C3 -0.1201610000 2 H4_0 H -0.5533570138 1.0139320797 -0.2036736038 H 0.1201610000 0 H6_0 H -0.6445080342 0.5318965938 -0.2555470851 H 0.1201610000 0 H5_0 H -0.5378500175 0.7733654358 -0.2983093498 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1669 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8390041724 _cell_length_b 7.6430994303 _cell_length_c 11.7640326805 _cell_angle_alpha 84.2111802648 _cell_angle_beta 78.7962558984 _cell_angle_gamma 115.1132723921 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6010804319 0.8380227049 0.3246973874 S2 -0.0456008000 3 C8_0 C 0.8113998736 1.0511172181 0.2541803311 C3 0.4517458000 2 C11_0 C 0.6386847553 0.8625715872 0.4639925207 C3 0.0995224000 2 N0_0 N 0.8795188313 1.1311346511 0.1354885122 N -0.5066723000 2 C9_0 C 0.9074025061 1.1386534329 0.3379007203 C3 -0.4854364000 2 C1_0 C 0.4919026571 0.7117281620 0.5699784675 C4 -0.1639421000 3 C10_0 C 0.8070174640 1.0293496897 0.4564832465 C3 -0.1193350000 2 C2_0 C 0.8147707145 1.0664427954 0.0402927848 C3 0.4659746000 2 H0_0 H 1.0040608436 1.2662546765 0.1088570075 H 0.3325750000 0 C0_0 C 1.0835363113 1.3153681112 0.3045358623 C2 0.5043514000 1 H1_0 H 0.3742872940 0.5936810117 0.5449690110 H 0.0677642000 0 H2_0 H 0.4224616573 0.7778331598 0.6299247073 H 0.0677642000 0 H3_0 H 0.5589423024 0.6426380704 0.6208681483 H 0.0677642000 0 H8_0 H 0.8601582383 1.0753596576 0.5325988523 H 0.1201610000 0 C3_0 C 0.9128360497 1.1884388087 -0.0762158601 C3 -0.3694294000 2 C7_0 C 0.6540717731 0.8818172271 0.0493628707 C3 -0.1393062000 2 N2_0 N 1.2308824532 1.4614797959 0.2730626860 N -0.4826460000 1 N1_0 N 1.0834431266 1.3745410839 -0.0991268986 N 0.6580224000 2 C4_0 C 0.8454380814 1.1279323038 -0.1748085844 C3 -0.0094750000 2 C6_0 C 0.5927297483 0.8233592591 -0.0492811831 C3 -0.1201610000 2 H7_0 H 0.5749373178 0.7804853611 0.1346090385 H 0.1201610000 0 O0_0 O 1.1611222102 1.4741423286 -0.2020515079 O1 -0.3770620000 2 O1_0 O 1.1541544464 1.4345180069 -0.0139460590 O1 -0.3770620000 2 C5_0 C 0.6867673288 0.9472345836 -0.1620299930 C3 -0.1201610000 2 H4_0 H 0.9227828358 1.2288174564 -0.2602031566 H 0.1201610000 0 H6_0 H 0.4677738221 0.6799959534 -0.0384363030 H 0.1201610000 0 H5_0 H 0.6347585205 0.9003167193 -0.2383274848 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1670 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 16.2507503003 _cell_length_b 8.1860404861 _cell_length_c 18.2783953824 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.4469796849 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4125577493 0.7812463952 -0.5099420884 S2 -0.0456008000 3 C8_0 C 0.5042550657 0.7037302452 -0.5352978323 C3 0.4517458000 2 C11_0 C 0.3571318058 0.7350089394 -0.5941994520 C3 0.0995224000 2 N0_0 N 0.5788851334 0.6961051824 -0.4922336424 N -0.5066723000 2 C9_0 C 0.4909372974 0.6420947654 -0.6073995977 C3 -0.4854364000 2 C1_0 C 0.2682279227 0.7824480043 -0.6079202127 C4 -0.1639421000 3 C10_0 C 0.4070462291 0.6606176996 -0.6397352208 C3 -0.1193350000 2 C2_0 C 0.6043852713 0.7599894168 -0.4241326736 C3 0.4659746000 2 H0_0 H 0.6261745325 0.6327827785 -0.5131660324 H 0.3325750000 0 C0_0 C 0.5535879343 0.5713786659 -0.6445939904 C2 0.5043514000 1 H1_0 H 0.2575779056 0.9049621074 -0.5867559099 H 0.0677642000 0 H2_0 H 0.2281689423 0.6978567202 -0.5814205676 H 0.0677642000 0 H3_0 H 0.2476517245 0.7832412700 -0.6670204916 H 0.0677642000 0 H8_0 H 0.3863119240 0.6199452528 -0.6955537855 H 0.1201610000 0 C3_0 C 0.6864362057 0.7287705714 -0.3889441110 C3 -0.3694294000 2 C7_0 C 0.5532758974 0.8592340886 -0.3849832030 C3 -0.1393062000 2 N2_0 N 0.6048232953 0.5132921353 -0.6767029529 N -0.4826460000 1 N1_0 N 0.7452575666 0.6312908737 -0.4220717301 N 0.6580224000 2 C4_0 C 0.7133159532 0.7952664588 -0.3194456035 C3 -0.0094750000 2 C6_0 C 0.5814966947 0.9242628610 -0.3169300033 C3 -0.1201610000 2 H7_0 H 0.4909388944 0.8898607793 -0.4088124814 H 0.1201610000 0 O0_0 O 0.7261049721 0.5752423340 -0.4865289133 O1 -0.3770620000 2 O1_0 O 0.8143717536 0.6021754985 -0.3874764651 O1 -0.3770620000 2 C5_0 C 0.6617218830 0.8927010776 -0.2831724093 C3 -0.1201610000 2 H4_0 H 0.7766884068 0.7703000206 -0.2966030068 H 0.1201610000 0 H6_0 H 0.5403268325 1.0037886250 -0.2901388619 H 0.1201610000 0 H5_0 H 0.6828626500 0.9458647999 -0.2297483915 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1671 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.4577035901 _cell_length_b 8.2973483792 _cell_length_c 20.0747284669 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.7773851430 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3128065716 0.9741120355 -0.9125508509 S2 -0.0456008000 3 C8_0 C -0.2825791476 0.7964837026 -0.9546002444 C3 0.4517458000 2 C11_0 C -0.3602162773 0.8747696049 -0.8405616742 C3 0.0995224000 2 N0_0 N -0.2352726694 0.7798600186 -1.0181236985 N -0.5066723000 2 C9_0 C -0.3113388509 0.6640355996 -0.9135814410 C3 -0.4854364000 2 C1_0 C -0.3999593116 0.9697604161 -0.7809277252 C4 -0.1639421000 3 C10_0 C -0.3546229476 0.7112910361 -0.8489573036 C3 -0.1193350000 2 C2_0 C -0.1970888754 0.8904467359 -1.0650250814 C3 0.4659746000 2 H0_0 H -0.2210631525 0.6630865337 -1.0350797634 H 0.3325750000 0 C0_0 C -0.2998926695 0.5037077978 -0.9357538136 C2 0.5043514000 1 H1_0 H -0.5057045071 1.0601438873 -0.7946328253 H 0.0677642000 0 H2_0 H -0.2794773650 1.0324267917 -0.7568188115 H 0.0677642000 0 H3_0 H -0.4483164081 0.8888292080 -0.7436229631 H 0.0677642000 0 H8_0 H -0.3805450509 0.6250542304 -0.8104481854 H 0.1201610000 0 C3_0 C -0.1379065550 0.8377617093 -1.1270664072 C3 -0.3694294000 2 C7_0 C -0.2117015260 1.0585990534 -1.0560192870 C3 -0.1393062000 2 N2_0 N -0.2904869135 0.3720193288 -0.9561134344 N -0.4826460000 1 N1_0 N -0.1048753708 0.6717138960 -1.1407588278 N 0.6580224000 2 C4_0 C -0.1054898361 0.9494542679 -1.1770162253 C3 -0.0094750000 2 C6_0 C -0.1784213915 1.1663530315 -1.1057232570 C3 -0.1201610000 2 H7_0 H -0.2523549525 1.1084217659 -1.0100035859 H 0.1201610000 0 O0_0 O -0.1576800106 0.5643396193 -1.1024951468 O1 -0.3770620000 2 O1_0 O -0.0257135344 0.6351377602 -1.1899897524 O1 -0.3770620000 2 C5_0 C -0.1276200224 1.1125985028 -1.1671714966 C3 -0.1201610000 2 H4_0 H -0.0626948778 0.9038192711 -1.2234071708 H 0.1201610000 0 H6_0 H -0.1922555179 1.2948250424 -1.0965785248 H 0.1201610000 0 H5_0 H -0.1022527151 1.1974178511 -1.2063018443 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1672 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 7.3802906783 _cell_length_b 16.2718902941 _cell_length_c 19.9418885616 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2007894510 0.0603222761 0.4435299419 S2 -0.0456008000 3 C8_0 C 0.0932077782 0.1544385638 0.4384249270 C3 0.4517458000 2 C11_0 C 0.2010355419 0.0610541663 0.5306030968 C3 0.0995224000 2 N0_0 N 0.0505723571 0.1970801658 0.3809983298 N -0.5066723000 2 C9_0 C 0.0611659132 0.1853303330 0.5029972132 C3 -0.4854364000 2 C1_0 C 0.2841249577 -0.0082528799 0.5684402632 C4 -0.1639421000 3 C10_0 C 0.1225850181 0.1313030376 0.5546924394 C3 -0.1193350000 2 C2_0 C 0.0283034658 0.1710556355 0.3160814134 C3 0.4659746000 2 H0_0 H 0.0254665119 0.2593734334 0.3858509373 H 0.3325750000 0 C0_0 C -0.0217552309 0.2622338986 0.5137145718 C2 0.5043514000 1 H1_0 H 0.2414223141 -0.0684358333 0.5493478045 H 0.0677642000 0 H2_0 H 0.2481132107 -0.0036846981 0.6216336915 H 0.0677642000 0 H3_0 H 0.4327671367 -0.0071775552 0.5648209472 H 0.0677642000 0 H8_0 H 0.1081275851 0.1441217056 0.6080052246 H 0.1201610000 0 C3_0 C -0.0031170346 0.2294178099 0.2633617799 C3 -0.3694294000 2 C7_0 C 0.0330100355 0.0873092345 0.2972818376 C3 -0.1393062000 2 N2_0 N -0.0887242687 0.3267827257 0.5215215383 N -0.4826460000 1 N1_0 N -0.0056929268 0.3163508681 0.2746329024 N 0.6580224000 2 C4_0 C -0.0334741061 0.2030270582 0.1971642838 C3 -0.0094750000 2 C6_0 C 0.0016509520 0.0627086535 0.2319112060 C3 -0.1201610000 2 H7_0 H 0.0564989554 0.0404624605 0.3351929766 H 0.1201610000 0 O0_0 O -0.0055178152 0.3434397440 0.3343678634 O1 -0.3770620000 2 O1_0 O -0.0079373517 0.3639643853 0.2256182494 O1 -0.3770620000 2 C5_0 C -0.0334340788 0.1206150903 0.1812119965 C3 -0.1201610000 2 H4_0 H -0.0605716111 0.2495279259 0.1593678080 H 0.1201610000 0 H6_0 H 0.0024062458 -0.0028916094 0.2207686736 H 0.1201610000 0 H5_0 H -0.0609388233 0.1019259105 0.1298201360 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1673 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 20.9851012002 _cell_length_b 3.8257322373 _cell_length_c 15.0473732634 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.3329540744 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8234673446 0.0066424927 -0.3683307497 S2 -0.0456008000 3 C8_0 C -0.8042594695 0.1472833794 -0.4706939394 C3 0.4517458000 2 C11_0 C -0.9050011181 0.0831135868 -0.3982735218 C3 0.0995224000 2 N0_0 N -0.7442490291 0.1742138153 -0.4969859148 N -0.5066723000 2 C9_0 C -0.8599847277 0.2510391283 -0.5261125239 C3 -0.4854364000 2 C1_0 C -0.9517819647 0.0116427316 -0.3339584299 C4 -0.1639421000 3 C10_0 C -0.9165487009 0.2131049977 -0.4835019192 C3 -0.1193350000 2 C2_0 C -0.6840754055 0.1142349207 -0.4524178838 C3 0.4659746000 2 H0_0 H -0.7416749384 0.2781966851 -0.5601788934 H 0.3325750000 0 C0_0 C -0.8587792409 0.3850428419 -0.6129572765 C2 0.5043514000 1 H1_0 H -0.9364805579 0.1379705577 -0.2692410621 H 0.0677642000 0 H2_0 H -0.9561386436 -0.2692196658 -0.3208311509 H 0.0677642000 0 H3_0 H -0.9992789689 0.1124985325 -0.3610749670 H 0.0677642000 0 H8_0 H -0.9642179650 0.2825468640 -0.5156840034 H 0.1201610000 0 C3_0 C -0.6282792937 0.2148300886 -0.4924736929 C3 -0.3694294000 2 C7_0 C -0.6731171232 -0.0426585585 -0.3667452318 C3 -0.1393062000 2 N2_0 N -0.8571213862 0.4977753675 -0.6850271287 N -0.4826460000 1 N1_0 N -0.6321080777 0.3768973159 -0.5790235874 N 0.6580224000 2 C4_0 C -0.5663983827 0.1643662365 -0.4465860011 C3 -0.0094750000 2 C6_0 C -0.6115836667 -0.0934310677 -0.3232227890 C3 -0.1201610000 2 H7_0 H -0.7133818530 -0.1308480174 -0.3337115617 H 0.1201610000 0 O0_0 O -0.5816952891 0.4733925677 -0.6079001435 O1 -0.3770620000 2 O1_0 O -0.6865316400 0.4198361441 -0.6248548724 O1 -0.3770620000 2 C5_0 C -0.5576160624 0.0112659375 -0.3628739494 C3 -0.1201610000 2 H4_0 H -0.5256557833 0.2505511550 -0.4787180866 H 0.1201610000 0 H6_0 H -0.6057235948 -0.2206283540 -0.2578167970 H 0.1201610000 0 H5_0 H -0.5090997310 -0.0289390550 -0.3293677432 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1674 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.8540947243 _cell_length_b 8.3616372211 _cell_length_c 22.5157388681 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.9227340723 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3593501790 -0.1829286103 0.6779539194 S2 -0.0456008000 3 C8_0 C -0.3771778131 -0.3523551569 0.6379802821 C3 0.4517458000 2 C11_0 C -0.3618600204 -0.2894988566 0.7446352469 C3 0.0995224000 2 N0_0 N -0.3822108986 -0.3601633121 0.5781221325 N -0.5066723000 2 C9_0 C -0.3840206851 -0.4874428346 0.6760051384 C3 -0.4854364000 2 C1_0 C -0.3552359536 -0.2033772645 0.8014023343 C4 -0.1639421000 3 C10_0 C -0.3747054295 -0.4491813521 0.7362019259 C3 -0.1193350000 2 C2_0 C -0.3781141619 -0.2433948243 0.5347498746 C3 0.4659746000 2 H0_0 H -0.3886271984 -0.4727605702 0.5603878432 H 0.3325750000 0 C0_0 C -0.4001835330 -0.6431189884 0.6567189798 C2 0.5043514000 1 H1_0 H -0.4181995664 -0.1198612674 0.8169959595 H 0.0677642000 0 H2_0 H -0.2861353409 -0.1330333167 0.7941554176 H 0.0677642000 0 H3_0 H -0.3575212638 -0.2905577904 0.8381838345 H 0.0677642000 0 H8_0 H -0.3805562096 -0.5375307883 0.7724841555 H 0.1201610000 0 C3_0 C -0.3814185271 -0.2843825161 0.4733143047 C3 -0.3694294000 2 C7_0 C -0.3703857003 -0.0792978156 0.5472982736 C3 -0.1393062000 2 N2_0 N -0.4141946767 -0.7726344665 0.6409068939 N -0.4826460000 1 N1_0 N -0.3876847392 -0.4461462596 0.4537251624 N 0.6580224000 2 C4_0 C -0.3781713923 -0.1648216545 0.4288845359 C3 -0.0094750000 2 C6_0 C -0.3652597364 0.0361582163 0.5025632593 C3 -0.1201610000 2 H7_0 H -0.3707027272 -0.0378577212 0.5930772389 H 0.1201610000 0 O0_0 O -0.3908387342 -0.5590941289 0.4918418227 O1 -0.3770620000 2 O1_0 O -0.3897320034 -0.4737113710 0.3996630163 O1 -0.3770620000 2 C5_0 C -0.3692988097 -0.0056997008 0.4429684052 C3 -0.1201610000 2 H4_0 H -0.3837128145 -0.2022326725 0.3836548544 H 0.1201610000 0 H6_0 H -0.3600671170 0.1613490211 0.5146720751 H 0.1201610000 0 H5_0 H -0.3668557400 0.0866666178 0.4086830917 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1675 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 12.4619574007 _cell_length_b 4.0375506602 _cell_length_c 12.0008705661 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.9862760467 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1466384291 0.2631306996 0.0035604525 S2 -0.0456008000 3 C8_0 C -0.2290644067 0.0673139038 -0.1128966813 C3 0.4517458000 2 C11_0 C -0.2506633162 0.2812575092 0.0782288665 C3 0.0995224000 2 N0_0 N -0.1810198070 -0.0368287049 -0.1995969454 N -0.5066723000 2 C9_0 C -0.3348536357 0.0205985050 -0.0944145005 C3 -0.4854364000 2 C1_0 C -0.2303432907 0.4204978615 0.1962935936 C4 -0.1639421000 3 C10_0 C -0.3455770659 0.1466782090 0.0142094220 C3 -0.1193350000 2 C2_0 C -0.2241812403 -0.0520348126 -0.3153892826 C3 0.4659746000 2 H0_0 H -0.1020525258 -0.1322513208 -0.1785806662 H 0.3325750000 0 C0_0 C -0.4193477275 -0.1576289758 -0.1678397029 C2 0.5043514000 1 H1_0 H -0.1831048189 0.6522387301 0.2041035410 H 0.0677642000 0 H2_0 H -0.1829037052 0.2464647230 0.2591842055 H 0.0677642000 0 H3_0 H -0.3094402673 0.4670966555 0.2190836731 H 0.0677642000 0 H8_0 H -0.4211208016 0.1282522954 0.0449133460 H 0.1201610000 0 C3_0 C -0.1656450304 -0.2201111203 -0.3885562783 C3 -0.3694294000 2 C7_0 C -0.3246045373 0.1018474644 -0.3677561947 C3 -0.1393062000 2 N2_0 N -0.4901864795 -0.3099772111 -0.2263422074 N -0.4826460000 1 N1_0 N -0.0639316554 -0.3911691602 -0.3450203733 N 0.6580224000 2 C4_0 C -0.2072281067 -0.2301887226 -0.5074143114 C3 -0.0094750000 2 C6_0 C -0.3645129347 0.0859814693 -0.4849901071 C3 -0.1201610000 2 H7_0 H -0.3695682244 0.2410993176 -0.3152870718 H 0.1201610000 0 O0_0 O -0.0190371527 -0.3713840207 -0.2389011425 O1 -0.3770620000 2 O1_0 O -0.0220917752 -0.5599666787 -0.4104728943 O1 -0.3770620000 2 C5_0 C -0.3064516433 -0.0808246962 -0.5557988290 C3 -0.1201610000 2 H4_0 H -0.1584648959 -0.3578611236 -0.5586544446 H 0.1201610000 0 H6_0 H -0.4414548771 0.2109724207 -0.5235857200 H 0.1201610000 0 H5_0 H -0.3401198490 -0.0875670282 -0.6476081262 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1676 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 18.5976994082 _cell_length_b 4.1344798575 _cell_length_c 15.7632674553 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.6911287301 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8174124493 0.1425782809 -0.3668756334 S2 -0.0456008000 3 C8_0 C -0.7987746930 0.0950051792 -0.4685307303 C3 0.4517458000 2 C11_0 C -0.8998245484 -0.0744738287 -0.3964012730 C3 0.0995224000 2 N0_0 N -0.7402690117 0.2182339308 -0.4971458134 N -0.5066723000 2 C9_0 C -0.8543400393 -0.0914036249 -0.5226605369 C3 -0.4854364000 2 C1_0 C -0.9465751825 -0.1349323861 -0.3331411769 C4 -0.1639421000 3 C10_0 C -0.9113926624 -0.1812627688 -0.4806350513 C3 -0.1193350000 2 C2_0 C -0.6821509075 0.4125116190 -0.4583239734 C3 0.4659746000 2 H0_0 H -0.7403142906 0.1756200004 -0.5620780171 H 0.3325750000 0 C0_0 C -0.8514347850 -0.1947484322 -0.6068537806 C2 0.5043514000 1 H1_0 H -0.9628488843 0.0907517450 -0.3060732849 H 0.0677642000 0 H2_0 H -0.9171610177 -0.2831551946 -0.2778146714 H 0.0677642000 0 H3_0 H -0.9970824031 -0.2632031390 -0.3664303072 H 0.0677642000 0 H8_0 H -0.9592433533 -0.3237263567 -0.5126918064 H 0.1201610000 0 C3_0 C -0.6328014083 0.5321715784 -0.5085244284 C3 -0.3694294000 2 C7_0 C -0.6670954873 0.5066243014 -0.3696622252 C3 -0.1393062000 2 N2_0 N -0.8480699183 -0.2915795843 -0.6756751632 N -0.4826460000 1 N1_0 N -0.6420495351 0.4648785160 -0.5999591166 N 0.6580224000 2 C4_0 C -0.5718640936 0.7254963698 -0.4696346701 C3 -0.0094750000 2 C6_0 C -0.6072163070 0.7012793006 -0.3331108997 C3 -0.1201610000 2 H7_0 H -0.7019626712 0.4228087542 -0.3276596198 H 0.1201610000 0 O0_0 O -0.6913804412 0.2665929262 -0.6371677274 O1 -0.3770620000 2 O1_0 O -0.6009307297 0.6027671080 -0.6407892092 O1 -0.3770620000 2 C5_0 C -0.5584181013 0.8108126982 -0.3826360619 C3 -0.1201610000 2 H4_0 H -0.5361328768 0.8029621889 -0.5112010717 H 0.1201610000 0 H6_0 H -0.5985411763 0.7641573836 -0.2643557526 H 0.1201610000 0 H5_0 H -0.5111589966 0.9629367569 -0.3536624044 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1677 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c a' _symmetry_Int_Tables_number 54 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z 3 -x,y,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z 7 x,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 13.4624704322 _cell_length_b 12.1369209564 _cell_length_c 14.8905726454 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8972060244 0.0113137039 0.8426114469 S2 -0.0456008000 3 C8_0 C -0.8760600538 0.0944079010 0.9346866876 C3 0.4517458000 2 C11_0 C -0.8972216325 -0.1086365083 0.9068911733 C3 0.0995224000 2 N0_0 N -0.8711958005 0.2072054026 0.9367358577 N -0.5066723000 2 C9_0 C -0.8685799977 0.0300771327 1.0126580460 C3 -0.4854364000 2 C1_0 C -0.9143541416 -0.2181881598 0.8643286367 C4 -0.1639421000 3 C10_0 C -0.8811844527 -0.0847461460 0.9955045046 C3 -0.1193350000 2 C2_0 C -0.8681520484 0.2845965640 0.8695130247 C3 0.4659746000 2 H0_0 H -0.8723939168 0.2441061862 0.9995144308 H 0.3325750000 0 C0_0 C -0.8480290673 0.0784771588 1.0964160920 C2 0.5043514000 1 H1_0 H -0.8631252844 -0.2321125728 0.8080213124 H 0.0677642000 0 H2_0 H -0.9904022988 -0.2253615896 0.8379860002 H 0.0677642000 0 H3_0 H -0.9040146934 -0.2828492269 0.9149785240 H 0.0677642000 0 H8_0 H -0.8774632839 -0.1472239285 1.0477847681 H 0.1201610000 0 C3_0 C -0.8742086982 0.3998194974 0.8908191408 C3 -0.3694294000 2 C7_0 C -0.8576289114 0.2567870162 0.7778999964 C3 -0.1393062000 2 N2_0 N -0.8293105656 0.1235625867 1.1639374700 N -0.4826460000 1 N1_0 N -0.8775203187 0.4399186369 0.9813875014 N 0.6580224000 2 C4_0 C -0.8760147828 0.4791779860 0.8221760077 C3 -0.0094750000 2 C6_0 C -0.8579561304 0.3368692728 0.7117162946 C3 -0.1201610000 2 H7_0 H -0.8449302450 0.1714022207 0.7588749483 H 0.1201610000 0 O0_0 O -0.8772719672 0.3716920476 1.0459597221 O1 -0.3770620000 2 O1_0 O -0.8799639881 0.5411914977 0.9954682332 O1 -0.3770620000 2 C5_0 C -0.8694047849 0.4488776450 0.7330097095 C3 -0.1201610000 2 H4_0 H -0.8820190657 0.5651277761 0.8417205625 H 0.1201610000 0 H6_0 H -0.8476103432 0.3128670820 0.6417839202 H 0.1201610000 0 H5_0 H -0.8708939051 0.5107317601 0.6800488870 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1678 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5274427887 _cell_length_b 8.0077608373 _cell_length_c 15.0185193279 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.7605725620 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1392570188 0.9957996528 0.7245806638 S2 -0.0456008000 3 C8_0 C 0.1648069479 1.1250277669 0.6432802480 C3 0.4517458000 2 C11_0 C -0.0312700476 1.0253584265 0.6591992070 C3 0.0995224000 2 N0_0 N 0.2826638230 1.1500319230 0.6431546134 N -0.5066723000 2 C9_0 C 0.0439186567 1.1886168523 0.5681517777 C3 -0.4854364000 2 C1_0 C -0.1173201448 0.9364493365 0.6923251026 C4 -0.1639421000 3 C10_0 C -0.0663639204 1.1305289981 0.5783452321 C3 -0.1193350000 2 C2_0 C 0.4101505166 1.1338335325 0.7200350002 C3 0.4659746000 2 H0_0 H 0.2789528175 1.1827351165 0.5751703400 H 0.3325750000 0 C0_0 C 0.0377845245 1.2925304529 0.4902906763 C2 0.5043514000 1 H1_0 H -0.1163896869 0.8012791197 0.6797431964 H 0.0677642000 0 H2_0 H -0.2195497116 0.9803456099 0.6473685295 H 0.0677642000 0 H3_0 H -0.0836342905 0.9571577502 0.7734576074 H 0.0677642000 0 H8_0 H -0.1684003514 1.1657010926 0.5271456409 H 0.1201610000 0 C3_0 C 0.5192532166 1.1410294291 0.6994090912 C3 -0.3694294000 2 C7_0 C 0.4407953223 1.1124014936 0.8224776853 C3 -0.1393062000 2 N2_0 N 0.0384383935 1.3775967425 0.4270696255 N -0.4826460000 1 N1_0 N 0.5021462723 1.1724989217 0.5998038381 N 0.6580224000 2 C4_0 C 0.6496916727 1.1179932708 0.7778800354 C3 -0.0094750000 2 C6_0 C 0.5698577037 1.0910362039 0.8984707783 C3 -0.1201610000 2 H7_0 H 0.3618771568 1.1186720846 0.8425395920 H 0.1201610000 0 O0_0 O 0.3869169131 1.2001735829 0.5270760159 O1 -0.3770620000 2 O1_0 O 0.6010776141 1.1739766630 0.5867392086 O1 -0.3770620000 2 C5_0 C 0.6754421689 1.0902597582 0.8764676408 C3 -0.1201610000 2 H4_0 H 0.7292634896 1.1233322749 0.7586573224 H 0.1201610000 0 H6_0 H 0.5895457912 1.0780918944 0.9766791293 H 0.1201610000 0 H5_0 H 0.7763530277 1.0688811601 0.9363648372 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1679 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6221150160 _cell_length_b 40.5746399386 _cell_length_c 3.9494362770 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.5775210242 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3238810514 0.9140784646 -0.3704704054 S2 -0.0456008000 3 C8_0 C -0.5399049892 0.9040038952 -0.5141709520 C3 0.4517458000 2 C11_0 C -0.3442930976 0.9535308298 -0.5427799278 C3 0.0995224000 2 N0_0 N -0.6265043803 0.8752444946 -0.4567756585 N -0.5066723000 2 C9_0 C -0.6232168242 0.9304226488 -0.6977884823 C3 -0.4854364000 2 C1_0 C -0.1925170675 0.9769246155 -0.5086725160 C4 -0.1639421000 3 C10_0 C -0.5099956928 0.9583415775 -0.7079075803 C3 -0.1193350000 2 C2_0 C -0.5729039768 0.8473095203 -0.2793876401 C3 0.4659746000 2 H0_0 H -0.7594370294 0.8739550452 -0.5491367777 H 0.3325750000 0 C0_0 C -0.7970942595 0.9288950096 -0.8604410030 C2 0.5043514000 1 H1_0 H -0.1457698120 0.9822524404 -0.2408132246 H 0.0677642000 0 H2_0 H -0.2328387999 1.0002253103 -0.6358533872 H 0.0677642000 0 H3_0 H -0.0799026710 0.9667886584 -0.6245822119 H 0.0677642000 0 H8_0 H -0.5519667301 0.9811866792 -0.8362212866 H 0.1201610000 0 C3_0 C -0.6971105971 0.8214206508 -0.2387325776 C3 -0.3694294000 2 C7_0 C -0.3975128276 0.8421991576 -0.1297054167 C3 -0.1393062000 2 N2_0 N -0.9407476054 0.9274787497 -1.0016104589 N -0.4826460000 1 N1_0 N -0.8779634723 0.8226149814 -0.3888013947 N 0.6580224000 2 C4_0 C -0.6448578480 0.7928602521 -0.0523073474 C3 -0.0094750000 2 C6_0 C -0.3485641041 0.8138762775 0.0521422972 C3 -0.1201610000 2 H7_0 H -0.2963100493 0.8605208106 -0.1587435543 H 0.1201610000 0 O0_0 O -0.9323012412 0.8475735935 -0.5640913429 O1 -0.3770620000 2 O1_0 O -0.9774853565 0.7989607008 -0.3475936716 O1 -0.3770620000 2 C5_0 C -0.4725221442 0.7890057787 0.0933691028 C3 -0.1201610000 2 H4_0 H -0.7450722238 0.7741673522 -0.0274207210 H 0.1201610000 0 H6_0 H -0.2122122027 0.8111533058 0.1657024385 H 0.1201610000 0 H5_0 H -0.4334553029 0.7670064640 0.2407694204 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1680 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 10.0861577022 _cell_length_b 8.1956314941 _cell_length_c 14.7916489399 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5069959854 0.7863543571 0.9603666184 S2 -0.0456008000 3 C8_0 C -0.5380423919 0.5867037676 0.9907011068 C3 0.4517458000 2 C11_0 C -0.3792176557 0.7326064941 0.8874335011 C3 0.0995224000 2 N0_0 N -0.6325968668 0.5327463772 1.0503068418 N -0.5066723000 2 C9_0 C -0.4512255555 0.4815829279 0.9445789783 C3 -0.4854364000 2 C1_0 C -0.3087252767 0.8608082252 0.8343686839 C4 -0.1639421000 3 C10_0 C -0.3612539340 0.5670042641 0.8868473619 C3 -0.1193350000 2 C2_0 C -0.7213616741 0.6149845560 1.1034990009 C3 0.4659746000 2 H0_0 H -0.6412148436 0.4075948253 1.0588109913 H 0.3325750000 0 C0_0 C -0.4556140730 0.3105486058 0.9528613709 C2 0.5043514000 1 H1_0 H -0.3103254515 0.9791519043 0.8689627137 H 0.0677642000 0 H2_0 H -0.3552092764 0.8761327649 0.7676254557 H 0.0677642000 0 H3_0 H -0.2051868768 0.8251631191 0.8230709889 H 0.0677642000 0 H8_0 H -0.2854747878 0.5054947529 0.8470398781 H 0.1201610000 0 C3_0 C -0.8164945510 0.5266135708 1.1565669862 C3 -0.3694294000 2 C7_0 C -0.7265077504 0.7871386844 1.1093610673 C3 -0.1393062000 2 N2_0 N -0.4609823768 0.1680684387 0.9580739553 N -0.4826460000 1 N1_0 N -0.8266126827 0.3520769997 1.1543539784 N 0.6580224000 2 C4_0 C -0.9065912588 0.6091821544 1.2128919023 C3 -0.0094750000 2 C6_0 C -0.8171980348 0.8661088858 1.1642139985 C3 -0.1201610000 2 H7_0 H -0.6580702070 0.8614646679 1.0703751417 H 0.1201610000 0 O0_0 O -0.9216453026 0.2837595033 1.1929050800 O1 -0.3770620000 2 O1_0 O -0.7383046041 0.2701407902 1.1137274916 O1 -0.3770620000 2 C5_0 C -0.9071943619 0.7774306865 1.2174932816 C3 -0.1201610000 2 H4_0 H -0.9754058526 0.5364738901 1.2525223085 H 0.1201610000 0 H6_0 H -0.8180314208 0.9990674027 1.1651355928 H 0.1201610000 0 H5_0 H -0.9770891440 0.8403709869 1.2614028302 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1681 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.6295463432 _cell_length_b 4.7861499613 _cell_length_c 13.7877678297 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.7666932077 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1060813881 0.5626515332 0.8562208462 S2 -0.0456008000 3 C8_0 C -0.1001722272 0.3118201015 0.7674182213 C3 0.4517458000 2 C11_0 C -0.0611935463 0.5182116392 0.8977367816 C3 0.0995224000 2 N0_0 N -0.1251146493 0.2389208181 0.6981331686 N -0.5066723000 2 C9_0 C -0.0641776215 0.1937794967 0.7718058263 C3 -0.4854364000 2 C1_0 C -0.0482420453 0.6906676461 0.9799223559 C4 -0.1639421000 3 C10_0 C -0.0424530271 0.3146630865 0.8456681925 C3 -0.1193350000 2 C2_0 C -0.1588766839 0.3515981851 0.6751130406 C3 0.4659746000 2 H0_0 H -0.1162554187 0.0898324962 0.6477954589 H 0.3325750000 0 C0_0 C -0.0509904070 -0.0149742089 0.7070104921 C2 0.5043514000 1 H1_0 H -0.0511871465 0.5744308253 1.0486183483 H 0.0677642000 0 H2_0 H -0.0639368720 0.8868427302 0.9872968317 H 0.0677642000 0 H3_0 H -0.0184145116 0.7424480360 0.9674145172 H 0.0677642000 0 H8_0 H -0.0137402973 0.2528310533 0.8585810548 H 0.1201610000 0 C3_0 C -0.1764546193 0.2746897617 0.5869125214 C3 -0.3694294000 2 C7_0 C -0.1781876686 0.5503697124 0.7347370981 C3 -0.1393062000 2 N2_0 N -0.0401698299 -0.1866525900 0.6522110897 N -0.4826460000 1 N1_0 N -0.1611894063 0.0679250200 0.5214699349 N 0.6580224000 2 C4_0 C -0.2099173266 0.4045196252 0.5602509131 C3 -0.0094750000 2 C6_0 C -0.2113857843 0.6716610623 0.7075076087 C3 -0.1201610000 2 H7_0 H -0.1672184572 0.6091206698 0.8043081523 H 0.1201610000 0 O0_0 O -0.1772838268 0.0164080494 0.4446045245 O1 -0.3770620000 2 O1_0 O -0.1315189127 -0.0599135170 0.5431521225 O1 -0.3770620000 2 C5_0 C -0.2275245918 0.6016989936 0.6192206160 C3 -0.1201610000 2 H4_0 H -0.2212217790 0.3428248288 0.4913718653 H 0.1201610000 0 H6_0 H -0.2251271367 0.8227332240 0.7562512361 H 0.1201610000 0 H5_0 H -0.2537279788 0.6973566569 0.5981325956 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1682 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 22.1704134843 _cell_length_b 3.8842475048 _cell_length_c 14.0562337670 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2394646059 0.7057169071 0.4139140032 S2 -0.0456008000 3 C8_0 C 0.1851123705 0.7039513674 0.5023982544 C3 0.4517458000 2 C11_0 C 0.2940854421 0.8821783595 0.4881616121 C3 0.0995224000 2 N0_0 N 0.1279821954 0.5696038949 0.4961172706 N -0.5066723000 2 C9_0 C 0.2091804976 0.8388870845 0.5868167620 C3 -0.4854364000 2 C1_0 C 0.3555476857 0.9585453038 0.4511472679 C4 -0.1639421000 3 C10_0 C 0.2710406621 0.9368462803 0.5771658402 C3 -0.1193350000 2 C2_0 C 0.0941246915 0.4713902471 0.4189090735 C3 0.4659746000 2 H0_0 H 0.1061495693 0.5114159854 0.5594185221 H 0.3325750000 0 C0_0 C 0.1755222144 0.8786077568 0.6712478455 C2 0.5043514000 1 H1_0 H 0.3540093478 1.1034173960 0.3840196647 H 0.0677642000 0 H2_0 H 0.3812303715 0.7220762821 0.4375104771 H 0.0677642000 0 H3_0 H 0.3805660885 1.1111341555 0.5036725056 H 0.0677642000 0 H8_0 H 0.2968537327 1.0519418827 0.6348022567 H 0.1201610000 0 C3_0 C 0.0380103906 0.2936728066 0.4322553816 C3 -0.3694294000 2 C7_0 C 0.1111594719 0.5420097619 0.3240689297 C3 -0.1393062000 2 N2_0 N 0.1476735376 0.9170307571 0.7412665553 N -0.4826460000 1 N1_0 N 0.0166643817 0.1952329945 0.5244885813 N 0.6580224000 2 C4_0 C 0.0020397736 0.2002807992 0.3540940266 C3 -0.0094750000 2 C6_0 C 0.0748783705 0.4474840377 0.2481804594 C3 -0.1201610000 2 H7_0 H 0.1521753828 0.6879176341 0.3106972682 H 0.1201610000 0 O0_0 O 0.0453243973 0.2914961283 0.5978153996 O1 -0.3770620000 2 O1_0 O -0.0293951340 0.0120689675 0.5313133698 O1 -0.3770620000 2 C5_0 C 0.0200072959 0.2752625896 0.2624843291 C3 -0.1201610000 2 H4_0 H -0.0401415511 0.0659644905 0.3672187106 H 0.1201610000 0 H6_0 H 0.0886807028 0.5135341106 0.1760100569 H 0.1201610000 0 H5_0 H -0.0079614398 0.1994576286 0.2026337070 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1683 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.1377935897 _cell_length_b 3.9656636430 _cell_length_c 33.6636131705 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.1595700694 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0683832144 0.6738298865 0.3616796087 S2 -0.0456008000 3 C8_0 C -0.2632429044 0.6582106167 0.3502576894 C3 0.4517458000 2 C11_0 C -0.0599841478 0.4690789853 0.3165897193 C3 0.0995224000 2 N0_0 N -0.3577561264 0.7797897973 0.3731074493 N -0.5066723000 2 C9_0 C -0.3181668736 0.4937707081 0.3126826303 C3 -0.4854364000 2 C1_0 C 0.0882579194 0.3989217130 0.3073868564 C4 -0.1639421000 3 C10_0 C -0.2015701935 0.3897486900 0.2939560417 C3 -0.1193350000 2 C2_0 C -0.3303525219 0.9512859839 0.4093068254 C3 0.4659746000 2 H0_0 H -0.4723990803 0.7411149025 0.3612596441 H 0.3325750000 0 C0_0 C -0.4730910956 0.4321115147 0.2965048364 C2 0.5043514000 1 H1_0 H 0.1543034867 0.6290553562 0.3067678772 H 0.0677642000 0 H2_0 H 0.0704907378 0.2767171613 0.2773638105 H 0.0677642000 0 H3_0 H 0.1591727785 0.2316245204 0.3302676413 H 0.0677642000 0 H8_0 H -0.2247882184 0.2562808072 0.2648377294 H 0.1201610000 0 C3_0 C -0.4521017766 1.0499892109 0.4269090753 C3 -0.3694294000 2 C7_0 C -0.1832309264 1.0429652527 0.4315147966 C3 -0.1393062000 2 N2_0 N -0.6022130010 0.3783067868 0.2842079336 N -0.4826460000 1 N1_0 N -0.6078451187 0.9829488536 0.4075589278 N 0.6580224000 2 C4_0 C -0.4233258393 1.2170046525 0.4648543898 C3 -0.0094750000 2 C6_0 C -0.1584812169 1.2091531756 0.4686376563 C3 -0.1201610000 2 H7_0 H -0.0866893912 0.9838122580 0.4192656599 H 0.1201610000 0 O0_0 O -0.6394528637 0.8163894247 0.3743941532 O1 -0.3770620000 2 O1_0 O -0.7083515321 1.0885563207 0.4236760095 O1 -0.3770620000 2 C5_0 C -0.2780125594 1.2944819379 0.4861983597 C3 -0.1201610000 2 H4_0 H -0.5205062597 1.2788819404 0.4766932951 H 0.1201610000 0 H6_0 H -0.0427656045 1.2718011201 0.4843732165 H 0.1201610000 0 H5_0 H -0.2569607240 1.4201167869 0.5158410647 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1684 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 38.4671646974 _cell_length_b 31.7440151691 _cell_length_c 3.9630386036 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3413865624 -0.1639557850 -0.1943416417 S2 -0.0456008000 3 C8_0 C -0.3426961657 -0.2153013403 -0.0490046432 C3 0.4517458000 2 C11_0 C -0.2989563010 -0.1690153740 -0.3404706665 C3 0.0995224000 2 N0_0 N -0.3697409863 -0.2349561261 0.1128234437 N -0.5066723000 2 C9_0 C -0.3109649091 -0.2355551052 -0.1145370597 C3 -0.4854364000 2 C1_0 C -0.2802502032 -0.1329108269 -0.4976514595 C4 -0.1639421000 3 C10_0 C -0.2866635202 -0.2087099616 -0.2813672082 C3 -0.1193350000 2 C2_0 C -0.4019002753 -0.2210149943 0.2108486604 C3 0.4659746000 2 H0_0 H -0.3656105901 -0.2658818011 0.1881116969 H 0.3325750000 0 C0_0 C -0.3035150666 -0.2768825123 -0.0061181049 C2 0.5043514000 1 H1_0 H -0.2961539572 -0.1170129282 -0.6892539223 H 0.0677642000 0 H2_0 H -0.2563299999 -0.1446061143 -0.6162734361 H 0.0677642000 0 H3_0 H -0.2732353927 -0.1090867939 -0.3079088035 H 0.0677642000 0 H8_0 H -0.2605900469 -0.2182048113 -0.3539294200 H 0.1201610000 0 C3_0 C -0.4247666737 -0.2485693235 0.3933073719 C3 -0.3694294000 2 C7_0 C -0.4144461239 -0.1799820944 0.1437884664 C3 -0.1393062000 2 N2_0 N -0.2968038401 -0.3107942155 0.0908146490 N -0.4826460000 1 N1_0 N -0.4142612040 -0.2894833177 0.5087634152 N 0.6580224000 2 C4_0 C -0.4585855177 -0.2357511301 0.4784913362 C3 -0.0094750000 2 C6_0 C -0.4476462585 -0.1677074122 0.2352266484 C3 -0.1201610000 2 H7_0 H -0.3980101952 -0.1571728969 0.0158312053 H 0.1201610000 0 O0_0 O -0.4338796417 -0.3094117891 0.7032048309 O1 -0.3770620000 2 O1_0 O -0.3852743210 -0.3043509572 0.4167217801 O1 -0.3770620000 2 C5_0 C -0.4703000576 -0.1959226650 0.3978127047 C3 -0.1201610000 2 H4_0 H -0.4749407819 -0.2580899569 0.6127660627 H 0.1201610000 0 H6_0 H -0.4557336061 -0.1354476804 0.1825606388 H 0.1201610000 0 H5_0 H -0.4966018123 -0.1864374207 0.4650992956 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1685 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.8742837040 _cell_length_b 10.9958357328 _cell_length_c 14.3538266982 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.2852417238 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8844921314 0.7755639471 -0.8056797534 S2 -0.0456008000 3 C8_0 C -1.0324533795 0.8013907420 -0.9203237741 C3 0.4517458000 2 C11_0 C -1.0021419774 0.6232432716 -0.8102063618 C3 0.0995224000 2 N0_0 N -1.0349948126 0.9104796314 -0.9669499195 N -0.5066723000 2 C9_0 C -1.1677460172 0.6936523443 -0.9608119324 C3 -0.4854364000 2 C1_0 C -0.9372436349 0.5454229396 -0.7256751147 C4 -0.1639421000 3 C10_0 C -1.1488708373 0.5936683000 -0.8969611748 C3 -0.1193350000 2 C2_0 C -0.9308018531 1.0242533549 -0.9373725506 C3 0.4659746000 2 H0_0 H -1.1576676328 0.9127015504 -1.0335889515 H 0.3325750000 0 C0_0 C -1.3115467402 0.6880308531 -1.0536898648 C2 0.5043514000 1 H1_0 H -1.0537884974 0.5852992047 -0.6652080608 H 0.0677642000 0 H2_0 H -0.6596598128 0.5338756850 -0.7061872621 H 0.0677642000 0 H3_0 H -1.0490418443 0.4546747741 -0.7377070580 H 0.0677642000 0 H8_0 H -1.2456219867 0.5033640718 -0.9155876138 H 0.1201610000 0 C3_0 C -1.0206368785 1.1292465082 -0.9934179542 C3 -0.3694294000 2 C7_0 C -0.7383909619 1.0452799217 -0.8512606978 C3 -0.1393062000 2 N2_0 N -1.4314311864 0.6854219430 -1.1310343882 N -0.4826460000 1 N1_0 N -1.2305458165 1.1223222877 -1.0799048632 N 0.6580224000 2 C4_0 C -0.9194272519 1.2463025261 -0.9628049099 C3 -0.0094750000 2 C6_0 C -0.6450822847 1.1612229946 -0.8219789698 C3 -0.1201610000 2 H7_0 H -0.6560721893 0.9697380341 -0.8060738924 H 0.1201610000 0 O0_0 O -1.3095235417 1.0190453889 -1.1145642561 O1 -0.3770620000 2 O1_0 O -1.3357083472 1.2181909581 -1.1188251860 O1 -0.3770620000 2 C5_0 C -0.7348788824 1.2630257828 -0.8777943347 C3 -0.1201610000 2 H4_0 H -0.9932712429 1.3223025090 -1.0084758838 H 0.1201610000 0 H6_0 H -0.5004089527 1.1737480994 -0.7546744780 H 0.1201610000 0 H5_0 H -0.6601619591 1.3538456029 -0.8537813900 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1686 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.0962621319 _cell_length_b 13.1387055821 _cell_length_c 13.6544277188 _cell_angle_alpha 101.1366381337 _cell_angle_beta 76.7160622468 _cell_angle_gamma 81.0607653810 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4105073316 0.0257986022 0.8106536227 S2 -0.0456008000 3 C8_0 C 0.4794522071 -0.1095577480 0.7604602965 C3 0.4517458000 2 C11_0 C 0.4805285625 0.0527626684 0.6894334806 C3 0.0995224000 2 N0_0 N 0.4789016325 -0.1864706401 0.8154150494 N -0.5066723000 2 C9_0 C 0.5521826199 -0.1325037144 0.6522145122 C3 -0.4854364000 2 C1_0 C 0.4460921081 0.1647149829 0.6794409085 C4 -0.1639421000 3 C10_0 C 0.5555730971 -0.0389462423 0.6137231746 C3 -0.1193350000 2 C2_0 C 0.3992801152 -0.1817396470 0.9179514152 C3 0.4659746000 2 H0_0 H 0.5634271657 -0.2613562836 0.7768870240 H 0.3325750000 0 C0_0 C 0.6022346218 -0.2370564687 0.5903045515 C2 0.5043514000 1 H1_0 H 0.5195431562 0.1686369943 0.6006846109 H 0.0677642000 0 H2_0 H 0.5046340859 0.2157861840 0.7337214098 H 0.0677642000 0 H3_0 H 0.2870936680 0.1982991239 0.6949649871 H 0.0677642000 0 H8_0 H 0.6120430140 -0.0409038505 0.5321305283 H 0.1201610000 0 C3_0 C 0.4467739797 -0.2718621622 0.9593850963 C3 -0.3694294000 2 C7_0 C 0.2664612691 -0.0914569310 0.9869555227 C3 -0.1393062000 2 N2_0 N 0.6351891239 -0.3242915226 0.5404279471 N -0.4826460000 1 N1_0 N 0.5861184300 -0.3665096760 0.8988597332 N 0.6580224000 2 C4_0 C 0.3587650193 -0.2705431645 1.0630324462 C3 -0.0094750000 2 C6_0 C 0.1832928944 -0.0914923200 1.0888450907 C3 -0.1201610000 2 H7_0 H 0.2242349920 -0.0208544534 0.9599697632 H 0.1201610000 0 O0_0 O 0.6383929074 -0.4376354382 0.9414002354 O1 -0.3770620000 2 O1_0 O 0.6556251055 -0.3755958927 0.8023307261 O1 -0.3770620000 2 C5_0 C 0.2275203859 -0.1813159335 1.1275995159 C3 -0.1201610000 2 H4_0 H 0.3961304456 -0.3424730672 1.0890305617 H 0.1201610000 0 H6_0 H 0.0807983930 -0.0207324556 1.1397640871 H 0.1201610000 0 H5_0 H 0.1579519314 -0.1788156281 1.2079977999 H 0.1201610000 0 O0_1 O 0.1200611132 0.2512068309 0.9978902544 O1 -0.3770620000 2 N1_1 N 0.0427626003 0.2529407426 1.0899724479 N 0.6580224000 2 O1_1 O 0.0771879405 0.1721863342 1.1265182048 O1 -0.3770620000 2 C3_1 C -0.0870077102 0.3481620810 1.1567951167 C3 -0.3694294000 2 C2_1 C -0.1602890003 0.3603639775 1.2662841049 C3 0.4659746000 2 C4_1 C -0.1361600651 0.4313515164 1.1100659123 C3 -0.0094750000 2 N0_1 N -0.1094992482 0.2798118708 1.3120517622 N -0.5066723000 2 C7_1 C -0.2851629194 0.4583887546 1.3234685125 C3 -0.1393062000 2 C5_1 C -0.2572502413 0.5266176938 1.1686417691 C3 -0.1201610000 2 H4_1 H -0.0768966062 0.4178763662 1.0267100105 H 0.1201610000 0 C8_1 C -0.1207028259 0.2820911970 1.4142831314 C3 0.4517458000 2 H0_1 H -0.0321143646 0.2110716080 1.2576129662 H 0.3325750000 0 C6_1 C -0.3317180268 0.5391171643 1.2759544061 C3 -0.1201610000 2 H7_1 H -0.3500264528 0.4705809203 1.4062058566 H 0.1201610000 0 H5_1 H -0.2939703058 0.5899961410 1.1309122852 H 0.1201610000 0 S0_1 S -0.1532714119 0.3940878638 1.5115111412 S2 -0.0456008000 3 C9_1 C -0.0852263833 0.1906803663 1.4516061509 C3 -0.4854364000 2 H6_1 H -0.4284022189 0.6131078971 1.3242227209 H 0.1201610000 0 C11_1 C -0.1153623177 0.3205721918 1.6008289950 C3 0.0995224000 2 C0_1 C -0.0567224830 0.0871065868 1.3908096520 C2 0.5043514000 1 C10_1 C -0.0810660668 0.2141358573 1.5577395977 C3 -0.1193350000 2 C1_1 C -0.1248644242 0.3760133132 1.7084490091 C4 -0.1639421000 3 N2_1 N -0.0350087180 0.0005043903 1.3415657618 N -0.4826460000 1 H8_1 H -0.0527747987 0.1527689760 1.5991450347 H 0.1201610000 0 H1_1 H -0.0490281997 0.4426242946 1.7099321035 H 0.0677642000 0 H2_1 H -0.2777934879 0.4095288357 1.7557079174 H 0.0677642000 0 H3_1 H -0.0545044448 0.3205786690 1.7465458610 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1687 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.3672780883 _cell_length_b 9.7412588560 _cell_length_c 15.7925164313 _cell_angle_alpha 103.2418857109 _cell_angle_beta 94.4040587559 _cell_angle_gamma 106.1855137868 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6330859087 0.5516613165 0.1617931262 S2 -0.0456008000 3 C8_0 C 0.8433546840 0.6492553062 0.1976286074 C3 0.4517458000 2 C11_0 C 0.6759182935 0.4172690984 0.0819222363 C3 0.0995224000 2 N0_0 N 0.9069690737 0.7792549655 0.2620240740 N -0.5066723000 2 C9_0 C 0.9435145681 0.5760279851 0.1490021213 C3 -0.4854364000 2 C1_0 C 0.5342846902 0.2924396658 0.0245776456 C4 -0.1639421000 3 C10_0 C 0.8457240598 0.4453631412 0.0834918429 C3 -0.1193350000 2 C2_0 C 0.8296807913 0.8710281274 0.3101793809 C3 0.4659746000 2 H0_0 H 1.0363118637 0.8174413683 0.2802079723 H 0.3325750000 0 C0_0 C 1.1206171815 0.6280182104 0.1599044132 C2 0.5043514000 1 H1_0 H 0.5632256135 0.2650784942 -0.0428279466 H 0.0677642000 0 H2_0 H 0.4170436549 0.3222425060 0.0215176088 H 0.0677642000 0 H3_0 H 0.5118694671 0.1931639061 0.0495676166 H 0.0677642000 0 H8_0 H 0.9020591262 0.3766075637 0.0386233865 H 0.1201610000 0 C3_0 C 0.9272566874 1.0003645384 0.3775159541 C3 -0.3694294000 2 C7_0 C 0.6538937917 0.8461303092 0.2971486139 C3 -0.1393062000 2 N2_0 N 1.2677664757 0.6698064941 0.1664908441 N -0.4826460000 1 N1_0 N 1.1082348118 1.0480382397 0.3925955501 N 0.6580224000 2 C4_0 C 0.8484716150 1.0889066325 0.4316992844 C3 -0.0094750000 2 C6_0 C 0.5789711865 0.9368905210 0.3497242190 C3 -0.1201610000 2 H7_0 H 0.5721692156 0.7556062564 0.2442427105 H 0.1201610000 0 O0_0 O 1.1848639239 1.1612330785 0.4525695731 O1 -0.3770620000 2 O1_0 O 1.1862665562 0.9756262291 0.3439149786 O1 -0.3770620000 2 C5_0 C 0.6755259575 1.0571130962 0.4190702794 C3 -0.1201610000 2 H4_0 H 0.9270853019 1.1826096543 0.4839542467 H 0.1201610000 0 H6_0 H 0.4429973933 0.9137617009 0.3368065091 H 0.1201610000 0 H5_0 H 0.6153464784 1.1253579415 0.4618949452 H 0.1201610000 0 C8_1 C 0.3201197759 0.3674807005 0.3079497431 C3 0.4517458000 2 S0_1 S 0.4913563245 0.3033725846 0.3177029223 S2 -0.0456008000 3 N0_1 N 0.1630078718 0.2884012713 0.2609117434 N -0.5066723000 2 C9_1 C 0.3591937465 0.5131884334 0.3604653767 C3 -0.4854364000 2 C11_1 C 0.6139780388 0.4676606554 0.3909810901 C3 0.0995224000 2 C2_1 C 0.1091276720 0.1579155512 0.1964410656 C3 0.4659746000 2 H0_1 H 0.0644278078 0.3298678147 0.2758941304 H 0.3325750000 0 C0_1 C 0.2446779938 0.5955230903 0.3672503681 C2 0.5043514000 1 C10_1 C 0.5262356761 0.5679545204 0.4074323180 C3 -0.1193350000 2 C1_1 C 0.7911316205 0.4869176940 0.4265804519 C4 -0.1639421000 3 C3_1 C -0.0666918280 0.0900040798 0.1624049633 C3 -0.3694294000 2 C7_1 C 0.2204511685 0.0828022569 0.1598913977 C3 -0.1393062000 2 N2_1 N 0.1493630611 0.6641628390 0.3738364080 N -0.4826460000 1 H8_1 H 0.5789731650 0.6778100268 0.4522300492 H 0.1201610000 0 H1_1 H 0.8061720544 0.3867255149 0.4422364636 H 0.0677642000 0 H2_1 H 0.8768963535 0.5152887153 0.3796954893 H 0.0677642000 0 H3_1 H 0.8309567371 0.5782874709 0.4866503322 H 0.0677642000 0 N1_1 N -0.1936356421 0.1555343514 0.1907181423 N 0.6580224000 2 C4_1 C -0.1229910825 -0.0469305494 0.0987810554 C3 -0.0094750000 2 C6_1 C 0.1620396924 -0.0508866681 0.0965483269 C3 -0.1201610000 2 H7_1 H 0.3554789558 0.1305287987 0.1813662121 H 0.1201610000 0 O0_1 O -0.3436437572 0.0917197550 0.1570320169 O1 -0.3770620000 2 O1_1 O -0.1502599064 0.2774456312 0.2494327314 O1 -0.3770620000 2 C5_1 C -0.0109545730 -0.1181977197 0.0661044521 C3 -0.1201610000 2 H4_1 H -0.2576340408 -0.0934655742 0.0766165266 H 0.1201610000 0 H6_1 H 0.2534469450 -0.1038146167 0.0708673272 H 0.1201610000 0 H5_1 H -0.0570823580 -0.2240483791 0.0165842482 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1688 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 23.4073438098 _cell_length_b 14.3524021752 _cell_length_c 7.2727852102 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9255295949 0.3507837484 1.1388644833 S2 -0.0456008000 3 C8_0 C -0.8992645964 0.2382786030 1.1390252392 C3 0.4517458000 2 C11_0 C -0.9956324950 0.3140500684 1.1057925337 C3 0.0995224000 2 N0_0 N -0.8431256653 0.2118750457 1.1486092273 N -0.5066723000 2 C9_0 C -0.9441324417 0.1745672540 1.1135927576 C3 -0.4854364000 2 C1_0 C -1.0422152159 0.3847381987 1.0945449688 C4 -0.1639421000 3 C10_0 C -0.9985630118 0.2189843657 1.0953070774 C3 -0.1193350000 2 C2_0 C -0.7944841594 0.2610531543 1.1869883889 C3 0.4659746000 2 H0_0 H -0.8336148706 0.1439591285 1.1103726557 H 0.3325750000 0 C0_0 C -0.9342533054 0.0777064042 1.1044759638 C2 0.5043514000 1 H1_0 H -1.0830231729 0.3510903284 1.0624593134 H 0.0677642000 0 H2_0 H -1.0341994044 0.4361253115 0.9854088698 H 0.0677642000 0 H3_0 H -1.0475183964 0.4231749623 1.2243228467 H 0.0677642000 0 H8_0 H -1.0379314579 0.1797555088 1.0758663103 H 0.1201610000 0 C3_0 C -0.7394573157 0.2198426873 1.1559044619 C3 -0.3694294000 2 C7_0 C -0.7950938935 0.3523282198 1.2593560967 C3 -0.1393062000 2 N2_0 N -0.9244562558 -0.0023003731 1.0963380164 N -0.4826460000 1 N1_0 N -0.7328682731 0.1287696379 1.0796461288 N 0.6580224000 2 C4_0 C -0.6890535205 0.2699596786 1.1929232920 C3 -0.0094750000 2 C6_0 C -0.7450066960 0.4000305592 1.2950612850 C3 -0.1201610000 2 H7_0 H -0.8355662298 0.3853969340 1.2933304753 H 0.1201610000 0 O0_0 O -0.6843160938 0.0993018131 1.0394991097 O1 -0.3770620000 2 O1_0 O -0.7770375364 0.0791400642 1.0517477189 O1 -0.3770620000 2 C5_0 C -0.6914065684 0.3596654212 1.2601690569 C3 -0.1201610000 2 H4_0 H -0.6485286359 0.2356211191 1.1658997101 H 0.1201610000 0 H6_0 H -0.7475625070 0.4693032577 1.3550744201 H 0.1201610000 0 H5_0 H -0.6523336692 0.3988422789 1.2851052079 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1689 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 22.1706125233 _cell_length_b 6.7256543630 _cell_length_c 8.3500624043 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3361895399 0.9575376990 0.8994270334 S2 -0.0456008000 3 C8_0 C 0.2940818218 0.9510194422 0.7255434621 C3 0.4517458000 2 C11_0 C 0.4042392098 0.9590222875 0.7963159197 C3 0.0995224000 2 N0_0 N 0.2326372430 0.9492949246 0.7122352446 N -0.5066723000 2 C9_0 C 0.3324922204 0.9497798331 0.5917331921 C3 -0.4854364000 2 C1_0 C 0.4624356690 0.9687558895 0.8857998582 C4 -0.1639421000 3 C10_0 C 0.3947441139 0.9538559627 0.6346407612 C3 -0.1193350000 2 C2_0 C 0.1876608533 0.9503841870 0.8242667117 C3 0.4659746000 2 H0_0 H 0.2150720570 0.9504946776 0.5971125536 H 0.3325750000 0 C0_0 C 0.3105598289 0.9470101581 0.4336173008 C2 0.5043514000 1 H1_0 H 0.4662429077 0.8489761402 0.9750409130 H 0.0677642000 0 H2_0 H 0.4675814625 1.1123497022 0.9479097170 H 0.0677642000 0 H3_0 H 0.5000773855 0.9523520338 0.8013277470 H 0.0677642000 0 H8_0 H 0.4309089073 0.9528923558 0.5468434001 H 0.1201610000 0 C3_0 C 0.1255337190 0.9552655709 0.7750468359 C3 -0.3694294000 2 C7_0 C 0.1988275378 0.9472404938 0.9907472608 C3 -0.1393062000 2 N2_0 N 0.2912206075 0.9454378209 0.3030007775 N -0.4826460000 1 N1_0 N 0.1078619760 0.9567902335 0.6105414063 N 0.6580224000 2 C4_0 C 0.0788206166 0.9595108488 0.8893968978 C3 -0.0094750000 2 C6_0 C 0.1522810341 0.9504737967 1.1007369263 C3 -0.1201610000 2 H7_0 H 0.2445657261 0.9418460167 1.0374812035 H 0.1201610000 0 O0_0 O 0.0530062892 0.9594609668 0.5745561538 O1 -0.3770620000 2 O1_0 O 0.1480632805 0.9548336523 0.5024787883 O1 -0.3770620000 2 C5_0 C 0.0917230875 0.9572491727 1.0509793320 C3 -0.1201610000 2 H4_0 H 0.0325006955 0.9652876180 0.8468551079 H 0.1201610000 0 H6_0 H 0.1630527086 0.9481764229 1.2279830389 H 0.1201610000 0 H5_0 H 0.0553145229 0.9615711755 1.1382802144 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1690 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8928948535 _cell_length_b 8.1841800237 _cell_length_c 22.4347278787 _cell_angle_alpha 83.4214460253 _cell_angle_beta 93.9253087737 _cell_angle_gamma 59.2562719890 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7753680456 0.4002307855 0.0323503449 S2 -0.0456008000 3 C8_0 C 0.7506232894 0.2186168823 0.0090811965 C3 0.4517458000 2 C11_0 C 0.7662285716 0.3317657710 0.1077759243 C3 0.0995224000 2 N0_0 N 0.7445008670 0.1806418321 -0.0487135030 N -0.5066723000 2 C9_0 C 0.7372215518 0.1074127403 0.0589639434 C3 -0.4854364000 2 C1_0 C 0.7794613835 0.4409461856 0.1551678854 C4 -0.1639421000 3 C10_0 C 0.7462403071 0.1742582824 0.1143831176 C3 -0.1193350000 2 C2_0 C 0.7476964355 0.2722421866 -0.1032497277 C3 0.4659746000 2 H0_0 H 0.7318458429 0.0628245583 -0.0539446846 H 0.3325750000 0 C0_0 C 0.7200178585 -0.0538148759 0.0543633053 C2 0.5043514000 1 H1_0 H 0.7438024390 0.5852541255 0.1347771369 H 0.0677642000 0 H2_0 H 0.9300333732 0.3650517121 0.1813669126 H 0.0677642000 0 H3_0 H 0.6739288357 0.4573662710 0.1869306266 H 0.0677642000 0 H8_0 H 0.7362564993 0.1060505092 0.1574396128 H 0.1201610000 0 C3_0 C 0.7482335160 0.1936909396 -0.1573589322 C3 -0.3694294000 2 C7_0 C 0.7501705988 0.4449243984 -0.1101864750 C3 -0.1393062000 2 N2_0 N 0.7086048515 -0.1894165800 0.0504244194 N -0.4826460000 1 N1_0 N 0.7452412531 0.0201539266 -0.1572481831 N 0.6580224000 2 C4_0 C 0.7532322330 0.2847338620 -0.2138025159 C3 -0.0094750000 2 C6_0 C 0.7524749000 0.5332856387 -0.1662287317 C3 -0.1201610000 2 H7_0 H 0.7475971245 0.5130934801 -0.0711461511 H 0.1201610000 0 O0_0 O 0.7304726875 -0.0642772135 -0.1086248145 O1 -0.3770620000 2 O1_0 O 0.7572742417 -0.0459278608 -0.2054371442 O1 -0.3770620000 2 C5_0 C 0.7550333314 0.4535335032 -0.2187370132 C3 -0.1201610000 2 H4_0 H 0.7566439321 0.2165033758 -0.2529214011 H 0.1201610000 0 H6_0 H 0.7518795859 0.6675266340 -0.1693290146 H 0.1201610000 0 H5_0 H 0.7610691879 0.5236186224 -0.2621702139 H 0.1201610000 0 H8_1 H 0.7900324182 0.1567487546 0.2536092920 H 0.1201610000 0 C10_1 C 0.8649347354 0.0534440031 0.2955618551 C3 -0.1193350000 2 C9_1 C 1.0148950835 0.0516034727 0.3356875778 C3 -0.4854364000 2 C11_1 C 0.8221651463 -0.0836475226 0.3159445227 C3 0.0995224000 2 C0_1 C 1.0807743213 0.1822454480 0.3269523224 C2 0.5043514000 1 C8_1 C 1.0853262879 -0.0908147839 0.3877787062 C3 0.4517458000 2 S0_1 S 0.9665704244 -0.2184274556 0.3852627921 S2 -0.0456008000 3 C1_1 C 0.6758394904 -0.1263046774 0.2874383325 C4 -0.1639421000 3 N2_1 N 1.1345831090 0.2919181508 0.3216538244 N -0.4826460000 1 N0_1 N 1.2346446406 -0.1261736456 0.4319028161 N -0.5066723000 2 H1_1 H 0.7513573986 -0.2672444563 0.2723975213 H 0.0677642000 0 H2_1 H 0.5765267311 -0.1284014543 0.3191650781 H 0.0677642000 0 H3_1 H 0.5813233478 -0.0146409937 0.2479700101 H 0.0677642000 0 C2_1 C 1.2922954583 -0.2274831241 0.4899647314 C3 0.4659746000 2 H0_1 H 1.3270695309 -0.0760751811 0.4207282309 H 0.3325750000 0 C3_1 C 1.4741413015 -0.2715147761 0.5246987943 C3 -0.3694294000 2 C7_1 C 1.1783042691 -0.2922019803 0.5186307553 C3 -0.1393062000 2 N1_1 N 1.6105019225 -0.2272917335 0.4993486618 N 0.6580224000 2 C4_1 C 1.5301349410 -0.3664063450 0.5853934162 C3 -0.0094750000 2 C6_1 C 1.2393654631 -0.3915975951 0.5777169791 C3 -0.1201610000 2 H7_1 H 1.0366487682 -0.2602570435 0.4952624656 H 0.1201610000 0 O0_1 O 1.7786076678 -0.2936611864 0.5284790112 O1 -0.3770620000 2 O1_1 O 1.5580878441 -0.1226923537 0.4472960933 O1 -0.3770620000 2 C5_1 C 1.4147027866 -0.4276286104 0.6118959909 C3 -0.1201610000 2 H4_1 H 1.6654062413 -0.3883449773 0.6103372391 H 0.1201610000 0 H6_1 H 1.1451308611 -0.4372844014 0.5977951018 H 0.1201610000 0 H5_1 H 1.4581800143 -0.5006239194 0.6589923705 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1691 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 55.2865194159 _cell_length_b 10.7908380345 _cell_length_c 8.0833193432 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2975678266 0.2171955565 -0.5066082687 S2 -0.0456008000 3 C8_0 C -0.3021114293 0.1782281567 -0.7116635712 C3 0.4517458000 2 C11_0 C -0.2780692274 0.3382652044 -0.5561758770 C3 0.0995224000 2 N0_0 N -0.3170072723 0.0868768104 -0.7712597978 N -0.5066723000 2 C9_0 C -0.2883438387 0.2558719051 -0.8145611544 C3 -0.4854364000 2 C1_0 C -0.2663063244 0.4149107500 -0.4254639625 C4 -0.1639421000 3 C10_0 C -0.2752121634 0.3471863252 -0.7236434702 C3 -0.1193350000 2 C2_0 C -0.3295540785 -0.0060370354 -0.6932737660 C3 0.4659746000 2 H0_0 H -0.3192265302 0.0822963524 -0.8985382020 H 0.3325750000 0 C0_0 C -0.2868978390 0.2408132785 -0.9873455124 C2 0.5043514000 1 H1_0 H -0.2524122134 0.3628966514 -0.3571139775 H 0.0677642000 0 H2_0 H -0.2793550509 0.4488600711 -0.3338224623 H 0.0677642000 0 H3_0 H -0.2577333386 0.4949698618 -0.4853290533 H 0.0677642000 0 H8_0 H -0.2637763686 0.4164606634 -0.7819105644 H 0.1201610000 0 C3_0 C -0.3433389170 -0.0934225333 -0.7884380420 C3 -0.3694294000 2 C7_0 C -0.3297058854 -0.0225439140 -0.5199389975 C3 -0.1393062000 2 N2_0 N -0.2852517315 0.2259491693 -1.1304736623 N -0.4826460000 1 N1_0 N -0.3458570635 -0.0849722264 -0.9645388206 N 0.6580224000 2 C4_0 C -0.3553802359 -0.1923536811 -0.7114854344 C3 -0.0094750000 2 C6_0 C -0.3419778314 -0.1198999234 -0.4463566854 C3 -0.1201610000 2 H7_0 H -0.3199984593 0.0413851554 -0.4400232564 H 0.1201610000 0 O0_0 O -0.3344217359 -0.0016597465 -1.0427532264 O1 -0.3770620000 2 O1_0 O -0.3592050819 -0.1600320333 -1.0386258975 O1 -0.3770620000 2 C5_0 C -0.3547859364 -0.2066377989 -0.5417501271 C3 -0.1201610000 2 H4_0 H -0.3651591924 -0.2568455161 -0.7900358978 H 0.1201610000 0 H6_0 H -0.3417636397 -0.1273517640 -0.3119358066 H 0.1201610000 0 H5_0 H -0.3643969297 -0.2830166083 -0.4831021914 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1692 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 41.3855656637 _cell_length_b 30.5144394718 _cell_length_c 3.8067787122 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4218213561 -0.3298942323 -0.0054781888 S2 -0.0456008000 3 C8_0 C -0.4160686373 -0.2740182412 -0.0383452994 C3 0.4517458000 2 C11_0 C -0.4617456155 -0.3265557636 -0.1418522638 C3 0.0995224000 2 N0_0 N -0.3886957085 -0.2516029967 0.0586544555 N -0.5066723000 2 C9_0 C -0.4445811927 -0.2534795873 -0.1508896803 C3 -0.4854364000 2 C1_0 C -0.4819041405 -0.3668684715 -0.1727316896 C4 -0.1639421000 3 C10_0 C -0.4702336503 -0.2840428158 -0.2088300581 C3 -0.1193350000 2 C2_0 C -0.3580192038 -0.2666128157 0.1242074955 C3 0.4659746000 2 H0_0 H -0.3909575251 -0.2184940884 0.1134902127 H 0.3325750000 0 C0_0 C -0.4473816660 -0.2076652475 -0.1877160233 C2 0.5043514000 1 H1_0 H -0.4884853154 -0.3794880710 0.0879034041 H 0.0677642000 0 H2_0 H -0.4690806404 -0.3930305818 -0.3133126218 H 0.0677642000 0 H3_0 H -0.5043355262 -0.3590650772 -0.3129549733 H 0.0677642000 0 H8_0 H -0.4941012166 -0.2745501827 -0.3003140314 H 0.1201610000 0 C3_0 C -0.3345117525 -0.2385020923 0.2844350506 C3 -0.3694294000 2 C7_0 C -0.3478545880 -0.3095107333 0.0380838291 C3 -0.1393062000 2 N2_0 N -0.4497825546 -0.1695144721 -0.2116164020 N -0.4826460000 1 N1_0 N -0.3420689145 -0.1948942988 0.3979498895 N 0.6580224000 2 C4_0 C -0.3028909443 -0.2533713925 0.3475410985 C3 -0.0094750000 2 C6_0 C -0.3166518508 -0.3235686747 0.1028037796 C3 -0.1201610000 2 H7_0 H -0.3644587009 -0.3319375763 -0.0912399242 H 0.1201610000 0 O0_0 O -0.3691225054 -0.1782834482 0.3185626034 O1 -0.3770620000 2 O1_0 O -0.3218439893 -0.1743350646 0.5770179980 O1 -0.3770620000 2 C5_0 C -0.2938644438 -0.2954476197 0.2584062083 C3 -0.1201610000 2 H4_0 H -0.2861983172 -0.2306954040 0.4725187889 H 0.1201610000 0 H6_0 H -0.3099916558 -0.3568929877 0.0301735865 H 0.1201610000 0 H5_0 H -0.2693833062 -0.3067990172 0.3098653700 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1693 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1504887393 _cell_length_b 8.0757001526 _cell_length_c 9.9009095738 _cell_angle_alpha 75.0629985744 _cell_angle_beta 108.5199525520 _cell_angle_gamma 95.5897312327 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9231276580 0.1841593540 0.3330797360 S2 -0.0456008000 3 C8_0 C 1.1459228002 0.1977751103 0.3762608047 C3 0.4517458000 2 C11_0 C 0.8988677349 0.1328880032 0.1673964871 C3 0.0995224000 2 N0_0 N 1.2608311897 0.2456501593 0.4950826913 N -0.5066723000 2 C9_0 C 1.1991739342 0.1586398761 0.2666227287 C3 -0.4854364000 2 C1_0 C 0.7247174877 0.0980826076 0.0694169177 C4 -0.1639421000 3 C10_0 C 1.0567663924 0.1250104875 0.1482943774 C3 -0.1193350000 2 C2_0 C 1.2392166334 0.2979261934 0.6089540580 C3 0.4659746000 2 H0_0 H 1.3901935131 0.2520479849 0.4997495650 H 0.3325750000 0 C0_0 C 1.3745052653 0.1532834147 0.2755646825 C2 0.5043514000 1 H1_0 H 0.6316252901 0.1966704209 0.0516477066 H 0.0677642000 0 H2_0 H 0.6700731527 -0.0251467740 0.1159525607 H 0.0677642000 0 H3_0 H 0.7352834612 0.0938230051 -0.0373541320 H 0.0677642000 0 H8_0 H 1.0729328261 0.0977437102 0.0514332527 H 0.1201610000 0 C3_0 C 1.3856555933 0.3594040936 0.7106973390 C3 -0.3694294000 2 C7_0 C 1.0774476419 0.2957906760 0.6342412881 C3 -0.1393062000 2 N2_0 N 1.5212181064 0.1466529503 0.2863466402 N -0.4826460000 1 N1_0 N 1.5564857059 0.3730925501 0.6971238367 N 0.6580224000 2 C4_0 C 1.3665093053 0.4110892045 0.8299846080 C3 -0.0094750000 2 C6_0 C 1.0620698049 0.3465534586 0.7528047529 C3 -0.1201610000 2 H7_0 H 0.9614987026 0.2515445956 0.5606825648 H 0.1201610000 0 O0_0 O 1.5848663871 0.3202505380 0.5964827479 O1 -0.3770620000 2 O1_0 O 1.6759223651 0.4362446557 0.7853017863 O1 -0.3770620000 2 C5_0 C 1.2073415738 0.4035541801 0.8529079011 C3 -0.1201610000 2 H4_0 H 1.4818530430 0.4585416571 0.9015049140 H 0.1201610000 0 H6_0 H 0.9342059209 0.3442966326 0.7665264752 H 0.1201610000 0 H5_0 H 1.1942519542 0.4436652132 0.9459273301 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1694 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.1573690453 _cell_length_b 8.9221727224 _cell_length_c 11.3030016171 _cell_angle_alpha 90.0000000000 _cell_angle_beta 67.7355900387 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3856570940 0.8035028907 -0.2100256170 S2 -0.0456008000 3 C8_0 C 0.4003279236 0.6147520388 -0.2024679532 C3 0.4517458000 2 C11_0 C 0.4248607142 0.8561771058 -0.1190281627 C3 0.0995224000 2 N0_0 N 0.3791184038 0.4979268163 -0.2506163699 N -0.5066723000 2 C9_0 C 0.4349451667 0.5957797695 -0.1312367310 C3 -0.4854364000 2 C1_0 C 0.4296142769 1.0166153869 -0.0886338410 C4 -0.1639421000 3 C10_0 C 0.4483151633 0.7338291495 -0.0846280670 C3 -0.1193350000 2 C2_0 C 0.3441990469 0.4972673374 -0.3187595608 C3 0.4659746000 2 H0_0 H 0.3864981578 0.3908149070 -0.2254277245 H 0.3325750000 0 C0_0 C 0.4549187916 0.4568213361 -0.1057392213 C2 0.5043514000 1 H1_0 H 0.4491172249 1.0855176594 -0.1747335784 H 0.0677642000 0 H2_0 H 0.4561910446 1.0265848918 -0.0313997531 H 0.0677642000 0 H3_0 H 0.3873644088 1.0654849784 -0.0333566998 H 0.0677642000 0 H8_0 H 0.4747708225 0.7391212139 -0.0275198927 H 0.1201610000 0 C3_0 C 0.3194883671 0.3607752991 -0.3417871139 C3 -0.3694294000 2 C7_0 C 0.3314484168 0.6288335808 -0.3726566280 C3 -0.1393062000 2 N2_0 N 0.4727695136 0.3440975287 -0.0826419639 N -0.4826460000 1 N1_0 N 0.3325717964 0.2161356264 -0.3039316191 N 0.6580224000 2 C4_0 C 0.2815629356 0.3625702762 -0.4064086441 C3 -0.0094750000 2 C6_0 C 0.2953252446 0.6269639494 -0.4390882120 C3 -0.1201610000 2 H7_0 H 0.3522095568 0.7337114062 -0.3666636343 H 0.1201610000 0 O0_0 O 0.3638400057 0.2087315315 -0.2386137366 O1 -0.3770620000 2 O1_0 O 0.3130635863 0.1013015033 -0.3354808330 O1 -0.3770620000 2 C5_0 C 0.2686691010 0.4940733917 -0.4541731914 C3 -0.1201610000 2 H4_0 H 0.2627787979 0.2561262814 -0.4165039398 H 0.1201610000 0 H6_0 H 0.2885710379 0.7315449402 -0.4811553546 H 0.1201610000 0 H5_0 H 0.2389401158 0.4933668742 -0.5036011042 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1695 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.7620444952 _cell_length_b 13.1224528889 _cell_length_c 8.1089084372 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.7378427436 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2632201305 0.6323276548 -0.8927404087 S2 -0.0456008000 3 C8_0 C -0.2248772718 0.6223787220 -1.1139189255 C3 0.4517458000 2 C11_0 C -0.4141013299 0.6269323206 -0.8741039150 C3 0.0995224000 2 N0_0 N -0.1133771560 0.6220814244 -1.2256406746 N -0.5066723000 2 C9_0 C -0.3268803726 0.6141972128 -1.1706479067 C3 -0.4854364000 2 C1_0 C -0.5048279865 0.6314794402 -0.7039220273 C4 -0.1639421000 3 C10_0 C -0.4330804722 0.6170002580 -1.0323129978 C3 -0.1193350000 2 C2_0 C -0.0031238168 0.6252498649 -1.2013535497 C3 0.4659746000 2 H0_0 H -0.1081681117 0.6170646888 -1.3553130976 H 0.3325750000 0 C0_0 C -0.3221010150 0.6050864123 -1.3453799400 C2 0.5043514000 1 H1_0 H -0.5933073755 0.6363302101 -0.7235378403 H 0.0677642000 0 H2_0 H -0.4913603363 0.6974126320 -0.6280405204 H 0.0677642000 0 H3_0 H -0.5019463871 0.5633914961 -0.6262346311 H 0.0677642000 0 H8_0 H -0.5210313288 0.6100653285 -1.0500372916 H 0.1201610000 0 C3_0 C 0.0999029120 0.6228251800 -1.3469442544 C3 -0.3694294000 2 C7_0 C 0.0169226270 0.6301237328 -1.0374473840 C3 -0.1393062000 2 N2_0 N -0.3160119243 0.5981367919 -1.4916337491 N -0.4826460000 1 N1_0 N 0.0931729619 0.6143422164 -1.5196803260 N 0.6580224000 2 C4_0 C 0.2141793799 0.6282815660 -1.3249232794 C3 -0.0094750000 2 C6_0 C 0.1301578989 0.6347081296 -1.0187441263 C3 -0.1201610000 2 H7_0 H -0.0573727929 0.6294415472 -0.9220447950 H 0.1201610000 0 O0_0 O -0.0072594795 0.6121881095 -1.5493532145 O1 -0.3770620000 2 O1_0 O 0.1863908915 0.6095143074 -1.6395651560 O1 -0.3770620000 2 C5_0 C 0.2297480212 0.6352030970 -1.1629884292 C3 -0.1201610000 2 H4_0 H 0.2889361926 0.6256382484 -1.4393790171 H 0.1201610000 0 H6_0 H 0.1411221160 0.6367010547 -0.8896101301 H 0.1201610000 0 H5_0 H 0.3186334601 0.6398135734 -1.1477176862 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1696 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.4019832112 _cell_length_b 28.6569375978 _cell_length_c 8.4849028358 _cell_angle_alpha 90.0000000000 _cell_angle_beta 67.7394475715 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1388278223 0.8482769538 0.5359748606 S2 -0.0456008000 3 C8_0 C -0.2785622927 0.8543059908 0.7549258298 C3 0.4517458000 2 C11_0 C -0.3963159853 0.8123422673 0.5324551997 C3 0.0995224000 2 N0_0 N -0.1835431060 0.8804140688 0.8554161292 N -0.5066723000 2 C9_0 C -0.5158555741 0.8282456821 0.8222364056 C3 -0.4854364000 2 C1_0 C -0.4031612847 0.7946638031 0.3691592294 C4 -0.1639421000 3 C10_0 C -0.5796364858 0.8049592819 0.6937294541 C3 -0.1193350000 2 C2_0 C 0.0306419235 0.9099928476 0.8170027315 C3 0.4659746000 2 H0_0 H -0.2964764352 0.8803050455 0.9851992802 H 0.3325750000 0 C0_0 C -0.6718997484 0.8260669855 0.9976298740 C2 0.5043514000 1 H1_0 H -0.3780454358 0.8230675390 0.2777772412 H 0.0677642000 0 H2_0 H -0.5975507405 0.7782480345 0.3940975108 H 0.0677642000 0 H3_0 H -0.2447352778 0.7689742608 0.3079933463 H 0.0677642000 0 H8_0 H -0.7564318606 0.7832741773 0.7209836099 H 0.1201610000 0 C3_0 C 0.0832845461 0.9331143161 0.9511135809 C3 -0.3694294000 2 C7_0 C 0.2123761824 0.9187393335 0.6488867816 C3 -0.1393062000 2 N2_0 N -0.7997412274 0.8244681409 1.1441189794 N -0.4826460000 1 N1_0 N -0.0859288096 0.9285527356 1.1276962672 N 0.6580224000 2 C4_0 C 0.3085935121 0.9619527978 0.9142723064 C3 -0.0094750000 2 C6_0 C 0.4331710873 0.9472570322 0.6158490552 C3 -0.1201610000 2 H7_0 H 0.1829356979 0.9025071128 0.5415153425 H 0.1201610000 0 O0_0 O -0.0206405131 0.9479249886 1.2375790361 O1 -0.3770620000 2 O1_0 O -0.3016067431 0.9054281888 1.1685452073 O1 -0.3770620000 2 C5_0 C 0.4834105025 0.9693090355 0.7487656581 C3 -0.1201610000 2 H4_0 H 0.3370012160 0.9778817927 1.0223047641 H 0.1201610000 0 H6_0 H 0.5710606090 0.9519028613 0.4843431279 H 0.1201610000 0 H5_0 H 0.6574820541 0.9918102660 0.7214502978 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1697 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.4829569788 _cell_length_b 12.6775636891 _cell_length_c 12.9017897398 _cell_angle_alpha 98.7111163633 _cell_angle_beta 96.7018611945 _cell_angle_gamma 103.3027505217 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7651567083 0.9081827775 0.4974591066 S2 -0.0456008000 3 C8_0 C 0.6511294675 0.7896151930 0.4070686504 C3 0.4517458000 2 C11_0 C 0.6796400769 0.9933922823 0.4210850079 C3 0.0995224000 2 N0_0 N 0.6657491666 0.6840869746 0.4102916428 N -0.5066723000 2 C9_0 C 0.5491340501 0.8164980488 0.3210677055 C3 -0.4854364000 2 C1_0 C 0.7290096622 1.1153807742 0.4570036399 C4 -0.1639421000 3 C10_0 C 0.5668423761 0.9323988423 0.3304761317 C3 -0.1193350000 2 C2_0 C 0.7157421449 0.6360803128 0.4937351646 C3 0.4659746000 2 H0_0 H 0.6349510633 0.6285082115 0.3391552054 H 0.3325750000 0 C0_0 C 0.4416008426 0.7354854888 0.2359839472 C2 0.5043514000 1 H1_0 H 0.7079069403 1.1387079082 0.5392183784 H 0.0677642000 0 H2_0 H 0.6439481224 1.1518705894 0.4047949750 H 0.0677642000 0 H3_0 H 0.8760672333 1.1525328988 0.4541505812 H 0.0677642000 0 H8_0 H 0.4941369522 0.9690990451 0.2732832900 H 0.1201610000 0 C3_0 C 0.7364874576 0.5253885210 0.4756561856 C3 -0.3694294000 2 C7_0 C 0.7430542904 0.6905040358 0.6004050689 C3 -0.1393062000 2 N2_0 N 0.3529356151 0.6673850160 0.1653859387 N -0.4826460000 1 N1_0 N 0.7042866903 0.4590479264 0.3714918703 N 0.6580224000 2 C4_0 C 0.7850025177 0.4751957478 0.5611936675 C3 -0.0094750000 2 C6_0 C 0.7887101030 0.6390336065 0.6832156171 C3 -0.1201610000 2 H7_0 H 0.7207548793 0.7726281536 0.6196810008 H 0.1201610000 0 O0_0 O 0.6482860338 0.4975028425 0.2918838401 O1 -0.3770620000 2 O1_0 O 0.7305924321 0.3648405907 0.3610348101 O1 -0.3770620000 2 C5_0 C 0.8113155578 0.5310979153 0.6645052372 C3 -0.1201610000 2 H4_0 H 0.7988236028 0.3910551455 0.5435545058 H 0.1201610000 0 H6_0 H 0.8033125847 0.6840616415 0.7639748057 H 0.1201610000 0 H5_0 H 0.8445206316 0.4901415670 0.7298386295 H 0.1201610000 0 O0_1 O 0.9591567058 1.1253097643 0.7127431048 O1 -0.3770620000 2 N1_1 N 1.0084819290 1.2285996731 0.7482143245 N 0.6580224000 2 O1_1 O 0.9631813630 1.2951751559 0.6951598561 O1 -0.3770620000 2 C3_1 C 1.1186057476 1.2689854816 0.8514429345 C3 -0.3694294000 2 C2_1 C 1.1998332868 1.1997742462 0.9104161266 C3 0.4659746000 2 C4_1 C 1.1458280606 1.3815683645 0.8932045654 C3 -0.0094750000 2 N0_1 N 1.1629844456 1.0886693418 0.8722709582 N -0.5066723000 2 C7_1 C 1.3208521427 1.2519407882 1.0056147115 C3 -0.1393062000 2 C5_1 C 1.2538006989 1.4279261915 0.9908901904 C3 -0.1201610000 2 H4_1 H 1.0784312362 1.4299018825 0.8462540155 H 0.1201610000 0 C8_1 C 1.2044432493 1.0031105007 0.9163600725 C3 0.4517458000 2 H0_1 H 1.0783158737 1.0677263514 0.7989832558 H 0.3325750000 0 C6_1 C 1.3456205404 1.3627752277 1.0454779406 C3 -0.1201610000 2 H7_1 H 1.3981431438 1.2042601417 1.0473210927 H 0.1201610000 0 H5_1 H 1.2712651977 1.5141021589 1.0254012117 H 0.1201610000 0 S0_1 S 1.1825449615 0.8828566936 0.8261163123 S2 -0.0456008000 3 C9_1 C 1.2468989864 0.9854980576 1.0202504706 C3 -0.4854364000 2 H6_1 H 1.4394104460 1.4001386219 1.1198906057 H 0.1201610000 0 C11_1 C 1.2180447661 0.8073165123 0.9240256171 C3 0.0995224000 2 C0_1 C 1.2667051601 1.0572188227 1.1181453076 C2 0.5043514000 1 C10_1 C 1.2547280681 0.8735934938 1.0218800799 C3 -0.1193350000 2 C1_1 C 1.2000454245 0.6864023698 0.8979438147 C4 -0.1639421000 3 N2_1 N 1.2840693164 1.1085203545 1.2039099829 N -0.4826460000 1 H8_1 H 1.2818275383 0.8433268635 1.0950903974 H 0.1201610000 0 H1_1 H 1.0527343083 0.6407454950 0.8792300845 H 0.0677642000 0 H2_1 H 1.2624738284 0.6601021466 0.9675155367 H 0.0677642000 0 H3_1 H 1.2664996978 0.6636314301 0.8294527406 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1698 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 79.3475458549 _cell_length_b 15.8538166696 _cell_length_c 3.8903017615 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0465350569 -0.1079470283 -0.0009122510 S2 -0.0456008000 3 C8_0 C -0.0513018049 -0.0018724026 0.0319853467 C3 0.4517458000 2 C11_0 C -0.0268641900 -0.0950756711 0.1907511450 C3 0.0995224000 2 N0_0 N -0.0656886553 0.0381450941 -0.0750261988 N -0.5066723000 2 C9_0 C -0.0380130963 0.0416552682 0.1913399219 C3 -0.4854364000 2 C1_0 C -0.0154099455 -0.1682188143 0.2511395144 C4 -0.1639421000 3 C10_0 C -0.0243201065 -0.0125308119 0.2787055150 C3 -0.1193350000 2 C2_0 C -0.0798761008 0.0096308196 -0.2402646616 C3 0.4659746000 2 H0_0 H -0.0664424193 0.1026179788 -0.0286825540 H 0.3325750000 0 C0_0 C -0.0384734723 0.1286584710 0.2617170737 C2 0.5043514000 1 H1_0 H -0.0215124442 -0.2167027973 0.4101950471 H 0.0677642000 0 H2_0 H -0.0039862926 -0.1462806129 0.3830949896 H 0.0677642000 0 H3_0 H -0.0116379276 -0.1986967568 0.0096844444 H 0.0677642000 0 H8_0 H -0.0131337442 0.0098553834 0.4114281843 H 0.1201610000 0 C3_0 C -0.0932176695 0.0674758290 -0.3214264284 C3 -0.3694294000 2 C7_0 C -0.0822617424 -0.0752967570 -0.3390978752 C3 -0.1393062000 2 N2_0 N -0.0389713723 0.2010114384 0.3222557734 N -0.4826460000 1 N1_0 N -0.0924912585 0.1554373423 -0.2370974319 N 0.6580224000 2 C4_0 C -0.1079263721 0.0394049797 -0.4874478370 C3 -0.0094750000 2 C6_0 C -0.0967729273 -0.1013797913 -0.5059624662 C3 -0.1201610000 2 H7_0 H -0.0725958843 -0.1221148995 -0.2857999670 H 0.1201610000 0 O0_0 O -0.1044090238 0.2022887168 -0.3230229514 O1 -0.3770620000 2 O1_0 O -0.0798509005 0.1842158219 -0.0756221929 O1 -0.3770620000 2 C5_0 C -0.1097763136 -0.0441013865 -0.5802248370 C3 -0.1201610000 2 H4_0 H -0.1177315988 0.0855516696 -0.5395138454 H 0.1201610000 0 H6_0 H -0.0979336961 -0.1674623462 -0.5802746900 H 0.1201610000 0 H5_0 H -0.1211448796 -0.0641512473 -0.7138895184 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1699 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 42.4174628266 _cell_length_b 3.9374208316 _cell_length_c 7.2220296959 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4111570137 0.9554628321 0.4284298114 S2 -0.0456008000 3 C8_0 C 0.4012390108 0.7999220382 0.6443635917 C3 0.4517458000 2 C11_0 C 0.4503844179 0.8353799154 0.4520092444 C3 0.0995224000 2 N0_0 N 0.3724806440 0.8181059924 0.7302338709 N -0.5066723000 2 C9_0 C 0.4276199615 0.6506037339 0.7290855247 C3 -0.4854364000 2 C1_0 C 0.4740460267 0.9132848168 0.3054943411 C4 -0.1639421000 3 C10_0 C 0.4552731052 0.6753502705 0.6175786908 C3 -0.1193350000 2 C2_0 C 0.3442065598 0.9544087938 0.6762825149 C3 0.4659746000 2 H0_0 H 0.3711031830 0.7199101397 0.8634161118 H 0.3325750000 0 C0_0 C 0.4263913945 0.4915690424 0.9033584960 C2 0.5043514000 1 H1_0 H 0.4738542618 1.1841821511 0.2700450096 H 0.0677642000 0 H2_0 H 0.4691808744 0.7739049226 0.1767122038 H 0.0677642000 0 H3_0 H 0.4976846137 0.8461454096 0.3555705804 H 0.0677642000 0 H8_0 H 0.4780436307 0.5756487485 0.6600689638 H 0.1201610000 0 C3_0 C 0.3177784044 0.9477961475 0.8005066966 C3 -0.3694294000 2 C7_0 C 0.3392359005 1.1051794303 0.5010469764 C3 -0.1393062000 2 N2_0 N 0.4251317884 0.3549387302 1.0473300735 N -0.4826460000 1 N1_0 N 0.3190264718 0.7903982383 0.9794500804 N 0.6580224000 2 C4_0 C 0.2887210314 1.0898170198 0.7479211684 C3 -0.0094750000 2 C6_0 C 0.3103857536 1.2429975793 0.4521253814 C3 -0.1201610000 2 H7_0 H 0.3582152851 1.1134691472 0.4000236351 H 0.1201610000 0 O0_0 O 0.3445915983 0.6567800794 1.0347531675 O1 -0.3770620000 2 O1_0 O 0.2948031523 0.7827231634 1.0774579698 O1 -0.3770620000 2 C5_0 C 0.2848511411 1.2364163643 0.5759092659 C3 -0.1201610000 2 H4_0 H 0.2694569671 1.0818017447 0.8469084626 H 0.1201610000 0 H6_0 H 0.3077938068 1.3604300922 0.3163370076 H 0.1201610000 0 H5_0 H 0.2620865259 1.3434813189 0.5386518844 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1700 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1964742484 _cell_length_b 8.1046243694 _cell_length_c 19.6746935614 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.3787375724 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5754222124 0.9482177452 0.3921250329 S2 -0.0456008000 3 C8_0 C -0.7918801481 0.8986258309 0.4091968122 C3 0.4517458000 2 C11_0 C -0.5593768208 1.0731813159 0.3181820219 C3 0.0995224000 2 N0_0 N -0.9008933591 0.8033706127 0.4652222527 N -0.5066723000 2 C9_0 C -0.8474766683 0.9743446405 0.3571427783 C3 -0.4854364000 2 C1_0 C -0.3957641399 1.1678242417 0.2785790991 C4 -0.1639421000 3 C10_0 C -0.7141362341 1.0744878204 0.3066747510 C3 -0.1193350000 2 C2_0 C -0.8711854808 0.7129917779 0.5184326783 C3 0.4659746000 2 H0_0 H -1.0311866599 0.7956821727 0.4702672544 H 0.3325750000 0 C0_0 C -1.0140414125 0.9475659052 0.3536809534 C2 0.5043514000 1 H1_0 H -0.2821386270 1.1148151828 0.2874472966 H 0.0677642000 0 H2_0 H -0.4103122952 1.2964560969 0.2975702191 H 0.0677642000 0 H3_0 H -0.3704008949 1.1686736715 0.2197781274 H 0.0677642000 0 H8_0 H -0.7342032683 1.1471715798 0.2638989664 H 0.1201610000 0 C3_0 C -1.0128848168 0.6253054312 0.5720456647 C3 -0.3694294000 2 C7_0 C -0.7041289478 0.6975081486 0.5233210107 C3 -0.1393062000 2 N2_0 N -1.1512518299 0.9223674633 0.3499113519 N -0.4826460000 1 N1_0 N -1.1882254515 0.6260257696 0.5726754274 N 0.6580224000 2 C4_0 C -0.9840147180 0.5305140784 0.6264248014 C3 -0.0094750000 2 C6_0 C -0.6782851592 0.6021008255 0.5767717781 C3 -0.1201610000 2 H7_0 H -0.5909674075 0.7587438543 0.4837339476 H 0.1201610000 0 O0_0 O -1.2230577365 0.7102686279 0.5254595227 O1 -0.3770620000 2 O1_0 O -1.3037400167 0.5423602417 0.6192233110 O1 -0.3770620000 2 C5_0 C -0.8184747637 0.5179816652 0.6288923336 C3 -0.1201610000 2 H4_0 H -1.0959495630 0.4672483746 0.6657854491 H 0.1201610000 0 H6_0 H -0.5463401341 0.5926891580 0.5776094583 H 0.1201610000 0 H5_0 H -0.7969354265 0.4408306595 0.6700073831 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1701 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2428778388 _cell_length_b 8.2892458664 _cell_length_c 20.4090299086 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.9078449218 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3129079687 0.4721379312 -0.5881713816 S2 -0.0456008000 3 C8_0 C -1.2836625661 0.2946356229 -0.5459767126 C3 0.4517458000 2 C11_0 C -1.3607453981 0.3723540987 -0.6597738298 C3 0.0995224000 2 N0_0 N -1.2375238195 0.2784615412 -0.4824593554 N -0.5066723000 2 C9_0 C -1.3126744420 0.1618229247 -0.5867543712 C3 -0.4854364000 2 C1_0 C -1.3985347801 0.4670672659 -0.7195015052 C4 -0.1639421000 3 C10_0 C -1.3556686302 0.2087931637 -0.6512295300 C3 -0.1193350000 2 C2_0 C -1.1979264831 0.3896743585 -0.4358683262 C3 0.4659746000 2 H0_0 H -1.2267029202 0.1617190866 -0.4649694623 H 0.3325750000 0 C0_0 C -1.3002187671 0.0014576717 -0.5647248035 C2 0.5043514000 1 H1_0 H -1.4531664329 0.3868475220 -0.7563152295 H 0.0677642000 0 H2_0 H -1.2725827598 0.5244909416 -0.7419733761 H 0.0677642000 0 H3_0 H -1.5020112412 0.5617700992 -0.7080093539 H 0.0677642000 0 H8_0 H -1.3812707648 0.1222091348 -0.6895421277 H 0.1201610000 0 C3_0 C -1.1397892084 0.3374067334 -0.3734613799 C3 -0.3694294000 2 C7_0 C -1.2099638320 0.5579747740 -0.4456288146 C3 -0.1393062000 2 N2_0 N -1.2893973977 -0.1305057433 -0.5447955091 N -0.4826460000 1 N1_0 N -1.1075754402 0.1712312361 -0.3590420530 N 0.6580224000 2 C4_0 C -1.1072332150 0.4496539499 -0.3238517097 C3 -0.0094750000 2 C6_0 C -1.1764556777 0.6663153783 -0.3962567214 C3 -0.1201610000 2 H7_0 H -1.2489348520 0.6074805262 -0.4920118847 H 0.1201610000 0 O0_0 O -1.1647182425 0.0636135673 -0.3968883414 O1 -0.3770620000 2 O1_0 O -1.0247125248 0.1348328027 -0.3095620589 O1 -0.3770620000 2 C5_0 C -1.1279179675 0.6129354178 -0.3344703480 C3 -0.1201610000 2 H4_0 H -1.0658793768 0.4043107323 -0.2770861477 H 0.1201610000 0 H6_0 H -1.1885165076 0.7949515614 -0.4057968608 H 0.1201610000 0 H5_0 H -1.1034368917 0.6983227130 -0.2955632323 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1702 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 19.3217900355 _cell_length_b 3.8674360136 _cell_length_c 16.2474243481 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.7833946306 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7798147184 0.0963843257 -0.3041014964 S2 -0.0456008000 3 C8_0 C -0.7993944388 0.2674210074 -0.4035805842 C3 0.4517458000 2 C11_0 C -0.8675189556 0.0238489038 -0.2984009380 C3 0.0995224000 2 N0_0 N -0.7518717287 0.3667544019 -0.4536990315 N -0.5066723000 2 C9_0 C -0.8721821619 0.2678047804 -0.4304878004 C3 -0.4854364000 2 C1_0 C -0.8875269012 -0.1223936393 -0.2210040834 C4 -0.1639421000 3 C10_0 C -0.9100846168 0.1260745524 -0.3703604654 C3 -0.1193350000 2 C2_0 C -0.6846454373 0.4862322148 -0.4333367794 C3 0.4659746000 2 H0_0 H -0.7685540963 0.3609697482 -0.5175595472 H 0.3325750000 0 C0_0 C -0.9038957015 0.4119541169 -0.5073754234 C2 0.5043514000 1 H1_0 H -0.8495885333 -0.3152943988 -0.1919180991 H 0.0677642000 0 H2_0 H -0.9388855953 -0.2489776936 -0.2360338599 H 0.0677642000 0 H3_0 H -0.8916797134 0.0788670143 -0.1742299784 H 0.0677642000 0 H8_0 H -0.9671224381 0.1103630552 -0.3804373698 H 0.1201610000 0 C3_0 C -0.6440120716 0.5695738211 -0.4969216180 C3 -0.3694294000 2 C7_0 C -0.6517343385 0.5392399661 -0.3495782856 C3 -0.1393062000 2 N2_0 N -0.9297651347 0.5399294286 -0.5704073595 N -0.4826460000 1 N1_0 N -0.6697966755 0.5207471056 -0.5842295211 N 0.6580224000 2 C4_0 C -0.5753767802 0.7007037497 -0.4754533940 C3 -0.0094750000 2 C6_0 C -0.5844086224 0.6695152356 -0.3302684363 C3 -0.1201610000 2 H7_0 H -0.6799795944 0.4836880467 -0.2986393847 H 0.1201610000 0 O0_0 O -0.7317144020 0.4080254712 -0.6069020989 O1 -0.3770620000 2 O1_0 O -0.6308550622 0.5862418943 -0.6361022475 O1 -0.3770620000 2 C5_0 C -0.5452200906 0.7512514165 -0.3930771340 C3 -0.1201610000 2 H4_0 H -0.5471158057 0.7569495112 -0.5263013044 H 0.1201610000 0 H6_0 H -0.5625736307 0.7096173695 -0.2646180921 H 0.1201610000 0 H5_0 H -0.4919165321 0.8515800846 -0.3773472333 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1703 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 17.6459306925 _cell_length_b 6.2991083444 _cell_length_c 11.2440064082 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7485428625 1.2500000000 0.5065749688 S2 -0.0456008000 3 C8_0 C 0.8267998190 1.2500000000 0.4143889850 C3 0.4517458000 2 C11_0 C 0.6848632953 1.2500000000 0.3887853488 C3 0.0995224000 2 N0_0 N 0.9013842697 1.2500000000 0.4486347947 N -0.5066723000 2 C9_0 C 0.8032211964 1.2500000000 0.2947945297 C3 -0.4854364000 2 C1_0 C 0.6019166117 1.2500000000 0.4139698253 C4 -0.1639421000 3 C10_0 C 0.7224644570 1.2500000000 0.2822280951 C3 -0.1193350000 2 C2_0 C 0.9346055993 1.2500000000 0.5588040015 C3 0.4659746000 2 H0_0 H 0.9419124194 1.2500000000 0.3817470059 H 0.3325750000 0 C0_0 C 0.8538752402 1.2500000000 0.1975321231 C2 0.5043514000 1 H1_0 H 0.5704201437 1.2500000000 0.3302297739 H 0.0677642000 0 H2_0 H 0.5851279110 1.3912993692 0.4651715360 H 0.0677642000 0 H8_0 H 0.6938823389 1.2500000000 0.1963596729 H 0.1201610000 0 C3_0 C 1.0157369063 1.2500000000 0.5702661142 C3 -0.3694294000 2 C7_0 C 0.8926854286 1.2500000000 0.6659243375 C3 -0.1393062000 2 N2_0 N 0.8954663383 1.2500000000 0.1161551478 N -0.4826460000 1 N1_0 N 1.0653279639 1.2500000000 0.4698782351 N 0.6580224000 2 C4_0 C 1.0503915903 1.2500000000 0.6829691248 C3 -0.0094750000 2 C6_0 C 0.9279069251 1.2500000000 0.7756141113 C3 -0.1201610000 2 H7_0 H 0.8312189461 1.2500000000 0.6632610101 H 0.1201610000 0 O0_0 O 1.0371239806 1.2500000000 0.3661488378 O1 -0.3770620000 2 O1_0 O 1.1354603918 1.2500000000 0.4854449822 O1 -0.3770620000 2 C5_0 C 1.0072839193 1.2500000000 0.7850827391 C3 -0.1201610000 2 H4_0 H 1.1120045486 1.2500000000 0.6859452502 H 0.1201610000 0 H6_0 H 0.8932819853 1.2500000000 0.8559446117 H 0.1201610000 0 H5_0 H 1.0342519352 1.2500000000 0.8718224267 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1704 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.5289814169 _cell_length_b 7.2731963273 _cell_length_c 22.6723890850 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1745814953 1.0013499398 0.7524298090 S2 -0.0456008000 3 C8_0 C -0.0903005213 1.0055776946 0.8063219008 C3 0.4517458000 2 C11_0 C -0.0969454786 1.0537410399 0.6963462452 C3 0.0995224000 2 N0_0 N -0.1000520868 0.9607544350 0.8647528704 N -0.5066723000 2 C9_0 C -0.0047073752 1.0481037877 0.7811577740 C3 -0.4854364000 2 C1_0 C -0.1287581502 1.0709670351 0.6341804187 C4 -0.1639421000 3 C10_0 C -0.0101817588 1.0740397660 0.7188131776 C3 -0.1193350000 2 C2_0 C -0.1755790003 0.9188455433 0.8984100012 C3 0.4659746000 2 H0_0 H -0.0397938062 0.9467381712 0.8890212837 H 0.3325750000 0 C0_0 C 0.0770893074 1.0555734164 0.8144654949 C2 0.5043514000 1 H1_0 H -0.1783544222 1.1838561762 0.6292966778 H 0.0677642000 0 H2_0 H -0.1619621867 0.9442156102 0.6187817890 H 0.0677642000 0 H3_0 H -0.0696560166 1.0995127038 0.6055404374 H 0.0677642000 0 H8_0 H 0.0492603741 1.1078917207 0.6917475521 H 0.1201610000 0 C3_0 C -0.1639740632 0.8519281296 0.9574831028 C3 -0.3694294000 2 C7_0 C -0.2670270957 0.9376109022 0.8779560415 C3 -0.1393062000 2 N2_0 N 0.1445139453 1.0598088303 0.8427865445 N -0.4826460000 1 N1_0 N -0.0751447629 0.8140743507 0.9822572376 N 0.6580224000 2 C4_0 C -0.2403562419 0.8129231406 0.9932304037 C3 -0.0094750000 2 C6_0 C -0.3413726870 0.8955010704 0.9137699230 C3 -0.1201610000 2 H7_0 H -0.2793994821 0.9888383840 0.8335924720 H 0.1201610000 0 O0_0 O -0.0691946677 0.7395966303 1.0314677929 O1 -0.3770620000 2 O1_0 O -0.0036306659 0.8549034418 0.9525183899 O1 -0.3770620000 2 C5_0 C -0.3287950511 0.8343115340 0.9719164024 C3 -0.1201610000 2 H4_0 H -0.2272027389 0.7647878581 1.0378641341 H 0.1201610000 0 H6_0 H -0.4111295990 0.9099648235 0.8965428020 H 0.1201610000 0 H5_0 H -0.3879296481 0.8012884090 0.9993407317 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1705 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.2474110136 _cell_length_b 23.4518593626 _cell_length_c 14.4843591442 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.5251135683 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.2078125352 -0.4507502738 -0.1738195907 S2 -0.0456008000 3 C8_0 C 0.9964904501 -0.4166134631 -0.1187289027 C3 0.4517458000 2 C11_0 C 1.1076165951 -0.5181572562 -0.1533289348 C3 0.0995224000 2 N0_0 N 0.9657719880 -0.3590747680 -0.1151915643 N -0.5066723000 2 C9_0 C 0.8536384531 -0.4568399476 -0.0851752427 C3 -0.4854364000 2 C1_0 C 1.2264141768 -0.5700096929 -0.1892433768 C4 -0.1639421000 3 C10_0 C 0.9195234638 -0.5142791036 -0.1055268211 C3 -0.1193350000 2 C2_0 C 1.0738680831 -0.3134228267 -0.1212967949 C3 0.4659746000 2 H0_0 H 0.8391107740 -0.3458698169 -0.1063509361 H 0.3325750000 0 C0_0 C 0.6669428039 -0.4400030599 -0.0369947764 C2 0.5043514000 1 H1_0 H 1.3240928997 -0.5720564125 -0.1578642791 H 0.0677642000 0 H2_0 H 1.3071292999 -0.5717139049 -0.2755272440 H 0.0677642000 0 H3_0 H 1.1406707615 -0.6084629836 -0.1625345093 H 0.0677642000 0 H8_0 H 0.8269472745 -0.5507423296 -0.0843049345 H 0.1201610000 0 C3_0 C 1.0126243056 -0.2565412865 -0.1245133957 C3 -0.3694294000 2 C7_0 C 1.2451277365 -0.3191224125 -0.1224492167 C3 -0.1393062000 2 N2_0 N 0.5136854425 -0.4240822144 0.0031963913 N -0.4826460000 1 N1_0 N 0.8394027080 -0.2449073901 -0.1207618529 N 0.6580224000 2 C4_0 C 1.1207735081 -0.2090653277 -0.1296877165 C3 -0.0094750000 2 C6_0 C 1.3496163559 -0.2718489603 -0.1277128662 C3 -0.1201610000 2 H7_0 H 1.2938087837 -0.3612615828 -0.1155577304 H 0.1201610000 0 O0_0 O 0.7353655802 -0.2863988304 -0.1150435271 O1 -0.3770620000 2 O1_0 O 0.7918373656 -0.1946973166 -0.1226405181 O1 -0.3770620000 2 C5_0 C 1.2885334939 -0.2164564088 -0.1321583353 C3 -0.1201610000 2 H4_0 H 1.0664175884 -0.1668967502 -0.1298308790 H 0.1201610000 0 H6_0 H 1.4796353496 -0.2776596538 -0.1265017752 H 0.1201610000 0 H5_0 H 1.3716867745 -0.1796825306 -0.1354279559 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1706 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.6152920171 _cell_length_b 16.4784802872 _cell_length_c 10.6551006403 _cell_angle_alpha 90.0000000000 _cell_angle_beta 128.4579371158 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1600810230 0.8427985444 0.6073050303 S2 -0.0456008000 3 C8_0 C 0.2239936453 0.9262995100 0.5501857148 C3 0.4517458000 2 C11_0 C 0.1328671793 0.7801244339 0.4636028642 C3 0.0995224000 2 N0_0 N 0.2659891765 1.0029982868 0.6128436171 N -0.5066723000 2 C9_0 C 0.2234854994 0.9051085178 0.4223077288 C3 -0.4854364000 2 C1_0 C 0.0748490000 0.6933692676 0.4508960164 C4 -0.1639421000 3 C10_0 C 0.1726971929 0.8221456907 0.3759732497 C3 -0.1193350000 2 C2_0 C 0.2770747973 1.0356648842 0.7364378075 C3 0.4659746000 2 H0_0 H 0.3065734061 1.0451224740 0.5655379160 H 0.3325750000 0 C0_0 C 0.2584495747 0.9621303020 0.3439586946 C2 0.5043514000 1 H1_0 H -0.0377040079 0.6855454501 0.4677192524 H 0.0677642000 0 H2_0 H 0.2026541376 0.6550969128 0.5401807765 H 0.0677642000 0 H3_0 H 0.0100506976 0.6699774440 0.3310446013 H 0.0677642000 0 H8_0 H 0.1656518528 0.7953383044 0.2793797235 H 0.1201610000 0 C3_0 C 0.3350741660 1.1187837951 0.7824969429 C3 -0.3694294000 2 C7_0 C 0.2325518832 0.9913685931 0.8239271540 C3 -0.1393062000 2 N2_0 N 0.2832887938 1.0108593891 0.2779147762 N -0.4826460000 1 N1_0 N 0.3741167038 1.1721146544 0.6984980578 N 0.6580224000 2 C4_0 C 0.3533016734 1.1524410317 0.9124786788 C3 -0.0094750000 2 C6_0 C 0.2504035772 1.0256411471 0.9507614065 C3 -0.1201610000 2 H7_0 H 0.1833963734 0.9288083019 0.7918582168 H 0.1201610000 0 O0_0 O 0.3664223645 1.1449162158 0.5832810511 O1 -0.3770620000 2 O1_0 O 0.4140264217 1.2446572766 0.7399818344 O1 -0.3770620000 2 C5_0 C 0.3136563751 1.1061984932 0.9976593607 C3 -0.1201610000 2 H4_0 H 0.3983029758 1.2156734481 0.9434335911 H 0.1201610000 0 H6_0 H 0.2149511016 0.9899525893 1.0159943798 H 0.1201610000 0 H5_0 H 0.3319476388 1.1319922385 1.1000980139 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1707 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5382453425 _cell_length_b 8.1668397320 _cell_length_c 11.2927597412 _cell_angle_alpha 74.8946837603 _cell_angle_beta 88.2441619893 _cell_angle_gamma 114.0458686024 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2526194601 0.6372513977 0.7630218726 S2 -0.0456008000 3 C8_0 C 0.2868136545 0.8685015614 0.7197694555 C3 0.4517458000 2 C11_0 C 0.2798344683 0.6319997910 0.9163288909 C3 0.0995224000 2 N0_0 N 0.2818066885 0.9749136791 0.6050924266 N -0.5066723000 2 C9_0 C 0.3215357198 0.9393314504 0.8218114685 C3 -0.4854364000 2 C1_0 C 0.2513599799 0.4548282303 1.0117290895 C4 -0.1639421000 3 C10_0 C 0.3170756165 0.8029192258 0.9322816484 C3 -0.1193350000 2 C2_0 C 0.2426531579 0.9329889098 0.4961595812 C3 0.4659746000 2 H0_0 H 0.2991448333 1.1101821829 0.5976134730 H 0.3325750000 0 C0_0 C 0.3548146538 1.1249145594 0.8134847547 C2 0.5043514000 1 H1_0 H 0.0940448632 0.3578659265 1.0386826713 H 0.0677642000 0 H2_0 H 0.3083543490 0.4865897462 1.0952174014 H 0.0677642000 0 H3_0 H 0.3255436599 0.3815682756 0.9772451177 H 0.0677642000 0 H8_0 H 0.3394355793 0.8310568244 1.0209806957 H 0.1201610000 0 C3_0 C 0.2125251901 1.0630993894 0.3953536982 C3 -0.3694294000 2 C7_0 C 0.2283801216 0.7645193307 0.4762752241 C3 -0.1393062000 2 N2_0 N 0.3818651975 1.2797292474 0.8047375256 N -0.4826460000 1 N1_0 N 0.2245282152 1.2405219808 0.4023601937 N 0.6580224000 2 C4_0 C 0.1634950969 1.0192907318 0.2848175771 C3 -0.0094750000 2 C6_0 C 0.1816301318 0.7245704304 0.3663802910 C3 -0.1201610000 2 H7_0 H 0.2577595821 0.6637493588 0.5471507841 H 0.1201610000 0 O0_0 O 0.2809401190 1.2940547128 0.4958194150 O1 -0.3770620000 2 O1_0 O 0.1769748812 1.3373992019 0.3161809622 O1 -0.3770620000 2 C5_0 C 0.1461566692 0.8510911385 0.2702215001 C3 -0.1201610000 2 H4_0 H 0.1400583052 1.1222348770 0.2121963994 H 0.1201610000 0 H6_0 H 0.1750436616 0.5937135033 0.3550987881 H 0.1201610000 0 H5_0 H 0.1054372898 0.8173428982 0.1849108044 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1708 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.3157952169 _cell_length_b 8.3382534966 _cell_length_c 19.2893823805 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.6497969245 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2630323838 1.0499458144 -0.8947033869 S2 -0.0456008000 3 C8_0 C 0.3070956683 0.8738644316 -0.9313011191 C3 0.4517458000 2 C11_0 C 0.2030515530 0.9521412599 -0.8237729130 C3 0.0995224000 2 N0_0 N 0.3648039054 0.8565740504 -0.9920229171 N -0.5066723000 2 C9_0 C 0.2755191824 0.7427591370 -0.8890733760 C3 -0.4854364000 2 C1_0 C 0.1424647786 1.0458599571 -0.7712525044 C4 -0.1639421000 3 C10_0 C 0.2166191328 0.7899202294 -0.8280947205 C3 -0.1193350000 2 C2_0 C 0.4067138445 0.9655869939 -1.0384317693 C3 0.4659746000 2 H0_0 H 0.3832198533 0.7402800992 -1.0069176451 H 0.3325750000 0 C0_0 C 0.3006508562 0.5838577944 -0.9072108495 C2 0.5043514000 1 H1_0 H 0.0762226904 1.0516543185 -0.7868094928 H 0.0677642000 0 H2_0 H 0.1659773007 1.1691023881 -0.7660858077 H 0.0677642000 0 H3_0 H 0.1355221741 0.9871201965 -0.7198931527 H 0.0677642000 0 H8_0 H 0.1845779539 0.7055157647 -0.7894731006 H 0.1201610000 0 C3_0 C 0.4625414783 0.9107117627 -1.1001383293 C3 -0.3694294000 2 C7_0 C 0.3990688541 1.1333036177 -1.0289655238 C3 -0.1393062000 2 N2_0 N 0.3223723680 0.4532275847 -0.9242648230 N -0.4826460000 1 N1_0 N 0.4779250179 0.7437561619 -1.1156092490 N 0.6580224000 2 C4_0 C 0.5058618264 1.0203082771 -1.1488300465 C3 -0.0094750000 2 C6_0 C 0.4436468485 1.2391531737 -1.0768032728 C3 -0.1201610000 2 H7_0 H 0.3589331513 1.1839426244 -0.9830166238 H 0.1201610000 0 O0_0 O 0.4453315770 0.6398036463 -1.0712832528 O1 -0.3770620000 2 O1_0 O 0.5224181504 0.7041767435 -1.1721024517 O1 -0.3770620000 2 C5_0 C 0.4969599850 1.1833714670 -1.1375587877 C3 -0.1201610000 2 H4_0 H 0.5471079505 0.9716787431 -1.1946584986 H 0.1201610000 0 H6_0 H 0.4375784868 1.3675205601 -1.0666287427 H 0.1201610000 0 H5_0 H 0.5319858155 1.2676863337 -1.1747157636 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1709 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5217832075 _cell_length_b 7.5805409646 _cell_length_c 16.6063625226 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.2228795210 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5413322615 0.1092983831 0.8589418294 S2 -0.0456008000 3 C8_0 C 0.5800195954 0.1897394078 0.9629800803 C3 0.4517458000 2 C11_0 C 0.7111284945 0.0525139405 0.8796291680 C3 0.0995224000 2 N0_0 N 0.4913884152 0.2607886735 0.9971652448 N -0.5066723000 2 C9_0 C 0.7215043914 0.1741803409 1.0114582596 C3 -0.4854364000 2 C1_0 C 0.7495326186 -0.0320786994 0.8110263888 C4 -0.1639421000 3 C10_0 C 0.7935829634 0.0964015271 0.9629114604 C3 -0.1193350000 2 C2_0 C 0.3513440759 0.2776845116 0.9642847011 C3 0.4659746000 2 H0_0 H 0.5337738576 0.3065522557 1.0607753368 H 0.3325750000 0 C0_0 C 0.7832776778 0.2242170996 1.0994115440 C2 0.5043514000 1 H1_0 H 0.6722248397 -0.1283953226 0.7731779203 H 0.0677642000 0 H2_0 H 0.8480903598 -0.1009309099 0.8413433779 H 0.0677642000 0 H3_0 H 0.7605986634 0.0651311676 0.7649859660 H 0.0677642000 0 H8_0 H 0.9035514353 0.0723742669 0.9905103748 H 0.1201610000 0 C3_0 C 0.2835645909 0.3538014247 1.0164057034 C3 -0.3694294000 2 C7_0 C 0.2664379615 0.2207518857 0.8799904050 C3 -0.1393062000 2 N2_0 N 0.8339526070 0.2643390414 1.1728299967 N -0.4826460000 1 N1_0 N 0.3559509474 0.4133778656 1.1040658929 N 0.6580224000 2 C4_0 C 0.1399171011 0.3705839016 0.9836617017 C3 -0.0094750000 2 C6_0 C 0.1252310745 0.2397895476 0.8488480126 C3 -0.1201610000 2 H7_0 H 0.3116410279 0.1578390750 0.8383171862 H 0.1201610000 0 O0_0 O 0.4859383177 0.4008280068 1.1372747659 O1 -0.3770620000 2 O1_0 O 0.2905071808 0.4762263433 1.1460327389 O1 -0.3770620000 2 C5_0 C 0.0604662909 0.3157574091 0.9005074606 C3 -0.1201610000 2 H4_0 H 0.0951231265 0.4270672825 1.0270321488 H 0.1201610000 0 H6_0 H 0.0628391840 0.1943480228 0.7835376552 H 0.1201610000 0 H5_0 H -0.0508029509 0.3305329267 0.8751120857 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1710 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 11.2991217665 _cell_length_b 8.6931195628 _cell_length_c 13.4632884003 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.9071254197 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6143715817 0.5624684906 0.9015659411 S2 -0.0456008000 3 C8_0 C 0.6475147551 0.3732425965 0.9450418940 C3 0.4517458000 2 C11_0 C 0.7785534082 0.6160057148 0.9679464031 C3 0.0995224000 2 N0_0 N 0.5594414805 0.2535004576 0.9138081656 N -0.5066723000 2 C9_0 C 0.7826831050 0.3546378673 1.0118500486 C3 -0.4854364000 2 C1_0 C 0.8182809617 0.7775669972 0.9616234410 C4 -0.1639421000 3 C10_0 C 0.8550842334 0.4934859372 1.0230134592 C3 -0.1193350000 2 C2_0 C 0.4254172939 0.2502554158 0.8540655226 C3 0.4659746000 2 H0_0 H 0.5978312155 0.1435032832 0.9335415439 H 0.3325750000 0 C0_0 C 0.8436292750 0.2146205086 1.0600423593 C2 0.5043514000 1 H1_0 H 0.9235947127 0.7830512638 0.9828674771 H 0.0677642000 0 H2_0 H 0.8005691583 0.8532455063 1.0190309604 H 0.0677642000 0 H3_0 H 0.7639987668 0.8250653725 0.8783102551 H 0.0677642000 0 H8_0 H 0.9613081250 0.5003089781 1.0705850167 H 0.1201610000 0 C3_0 C 0.3567546439 0.1062320024 0.8206230697 C3 -0.3694294000 2 C7_0 C 0.3477778707 0.3850160586 0.8225529502 C3 -0.1393062000 2 N2_0 N 0.8991394504 0.1009910106 1.1012114765 N -0.4826460000 1 N1_0 N 0.4226271584 -0.0394438145 0.8496240270 N 0.6580224000 2 C4_0 C 0.2194134966 0.1022580139 0.7578506753 C3 -0.0094750000 2 C6_0 C 0.2126899663 0.3782477714 0.7610244181 C3 -0.1201610000 2 H7_0 H 0.3933006487 0.4972162882 0.8486603246 H 0.1201610000 0 O0_0 O 0.5467040926 -0.0426497858 0.9072772916 O1 -0.3770620000 2 O1_0 O 0.3578489917 -0.1605702776 0.8184866457 O1 -0.3770620000 2 C5_0 C 0.1474253648 0.2367884076 0.7271857988 C3 -0.1201610000 2 H4_0 H 0.1705423185 -0.0087070048 0.7356963848 H 0.1201610000 0 H6_0 H 0.1577714246 0.4860016916 0.7400923075 H 0.1201610000 0 H5_0 H 0.0412435434 0.2307492245 0.6790367313 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1711 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.5721155063 _cell_length_b 8.2434374813 _cell_length_c 22.8094285975 _cell_angle_alpha 81.7267744481 _cell_angle_beta 98.4495755062 _cell_angle_gamma 116.8876840132 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0495631488 0.9189983292 0.3133661622 S2 -0.0456008000 3 C8_0 C 0.2421198716 1.0804775586 0.2742227967 C3 0.4517458000 2 C11_0 C 0.1565713194 1.0164311520 0.3800264632 C3 0.0995224000 2 N0_0 N 0.2601873865 1.0926286197 0.2147800840 N -0.5066723000 2 C9_0 C 0.3841895208 1.2069078179 0.3124123951 C3 -0.4854364000 2 C1_0 C 0.0526149741 0.9330829339 0.4350485497 C4 -0.1639421000 3 C10_0 C 0.3335645041 1.1673209503 0.3724296683 C3 -0.1193350000 2 C2_0 C 0.1459296078 0.9829639198 0.1708960139 C3 0.4659746000 2 H0_0 H 0.3850739654 1.2014504738 0.1986735561 H 0.3325750000 0 C0_0 C 0.5528821342 1.3589066771 0.2918723457 C2 0.5043514000 1 H1_0 H -0.0835730107 0.9511424836 0.4329199685 H 0.0677642000 0 H2_0 H 0.1509477308 0.9971709036 0.4738344396 H 0.0677642000 0 H3_0 H 0.0107146785 0.7860880665 0.4427562166 H 0.0677642000 0 H8_0 H 0.4280557152 1.2488066214 0.4083152892 H 0.1201610000 0 C3_0 C 0.2054755834 1.0263133453 0.1114884608 C3 -0.3694294000 2 C7_0 C -0.0324914908 0.8239107479 0.1806822412 C3 -0.1393062000 2 N2_0 N 0.6901728400 1.4861402261 0.2734666424 N -0.4826460000 1 N1_0 N 0.3826641155 1.1830594249 0.0950696068 N 0.6580224000 2 C4_0 C 0.0882181371 0.9154364787 0.0657605313 C3 -0.0094750000 2 C6_0 C -0.1460417490 0.7176765339 0.1350050463 C3 -0.1201610000 2 H7_0 H -0.0850322835 0.7792041003 0.2247182639 H 0.1201610000 0 O0_0 O 0.4865740435 1.2953600699 0.1333322991 O1 -0.3770620000 2 O1_0 O 0.4311092351 1.2083051731 0.0433302896 O1 -0.3770620000 2 C5_0 C -0.0875738184 0.7632907896 0.0768602776 C3 -0.1201610000 2 H4_0 H 0.1408590820 0.9556217420 0.0216715615 H 0.1201610000 0 H6_0 H -0.2811865522 0.5951952433 0.1449126400 H 0.1201610000 0 H5_0 H -0.1799349204 0.6796748616 0.0411764346 H 0.1201610000 0 H6_1 H -0.3954812105 0.9061335345 0.3508203008 H 0.1201610000 0 C6_1 C -0.5313416285 0.7834835792 0.3599809177 C3 -0.1201610000 2 C5_1 C -0.5971041085 0.7396102751 0.4172281338 C3 -0.1201610000 2 C7_1 C -0.6388494038 0.6755644489 0.3140930722 C3 -0.1393062000 2 C4_1 C -0.7737772907 0.5872645108 0.4273959643 C3 -0.0094750000 2 H5_1 H -0.5121426212 0.8265259860 0.4529228266 H 0.1201610000 0 C2_1 C -0.8188798856 0.5172514493 0.3227334846 C3 0.4659746000 2 H7_1 H -0.5807217814 0.7181603597 0.2707578217 H 0.1201610000 0 C3_1 C -0.8857859487 0.4759181046 0.3812568871 C3 -0.3694294000 2 H4_1 H -0.8310928503 0.5506760496 0.4708401041 H 0.1201610000 0 N0_1 N -0.9292377019 0.4072475654 0.2784392624 N -0.5066723000 2 N1_1 N -1.0684043707 0.3230308168 0.3957204667 N 0.6580224000 2 C8_1 C -0.9110762872 0.4218731516 0.2188512954 C3 0.4517458000 2 H0_1 H -1.0540435765 0.2971332744 0.2940113932 H 0.3325750000 0 O0_1 O -1.1611336431 0.2041973699 0.3587021599 O1 -0.3770620000 2 O1_1 O -1.1332816212 0.3075921708 0.4445310445 O1 -0.3770620000 2 S0_1 S -0.7199703799 0.5858838184 0.1797135992 S2 -0.0456008000 3 C9_1 C -1.0532135737 0.2964648457 0.1803586457 C3 -0.4854364000 2 C11_1 C -0.8277478257 0.4910659456 0.1125859282 C3 0.0995224000 2 C0_1 C -1.2215827710 0.1438167129 0.2008525202 C2 0.5043514000 1 C10_1 C -1.0039734786 0.3390898862 0.1201687136 C3 -0.1193350000 2 C1_1 C -0.7251511498 0.5770006796 0.0573583024 C4 -0.1639421000 3 N2_1 N -1.3581562926 0.0163252482 0.2195035087 N -0.4826460000 1 H8_1 H -1.0990145317 0.2587996944 0.0840983965 H 0.1201610000 0 H1_1 H -0.8264525755 0.5189796419 0.0182196146 H 0.0677642000 0 H2_1 H -0.5929607834 0.5542845287 0.0570847246 H 0.0677642000 0 H3_1 H -0.6757668673 0.7253735160 0.0516565020 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1712 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 14.4072673147 _cell_length_b 9.6889160610 _cell_length_c 8.7535438336 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1861889497 0.4958193722 0.4716849164 S2 -0.0456008000 3 C8_0 C -0.2584740376 0.3842287566 0.3732982851 C3 0.4517458000 2 C11_0 C -0.2786008807 0.5878502803 0.5496081181 C3 0.0995224000 2 N0_0 N -0.2326507817 0.2797210136 0.2772215209 N -0.5066723000 2 C9_0 C -0.3517379213 0.4197165516 0.3998100316 C3 -0.4854364000 2 C1_0 C -0.2611130973 0.7095851135 0.6497784883 C4 -0.1639421000 3 C10_0 C -0.3615056092 0.5340612662 0.5019871200 C3 -0.1193350000 2 C2_0 C -0.1479085506 0.2220617887 0.2453603304 C3 0.4659746000 2 H0_0 H -0.2850444723 0.2314116306 0.2158741494 H 0.3325750000 0 C0_0 C -0.4258942472 0.3524645440 0.3254558442 C2 0.5043514000 1 H1_0 H -0.2170215722 0.6835128200 0.7480095715 H 0.0677642000 0 H2_0 H -0.3274874104 0.7487636956 0.6933247578 H 0.0677642000 0 H3_0 H -0.2265015841 0.7926423175 0.5859983190 H 0.0677642000 0 H8_0 H -0.4279599349 0.5743444579 0.5408442385 H 0.1201610000 0 C3_0 C -0.1395649469 0.1186312101 0.1288727529 C3 -0.3694294000 2 C7_0 C -0.0657748956 0.2588639471 0.3229452928 C3 -0.1393062000 2 N2_0 N -0.4860986187 0.2973847625 0.2590857019 N -0.4826460000 1 N1_0 N -0.2175270907 0.0702518615 0.0424452636 N 0.6580224000 2 C4_0 C -0.0531414155 0.0594064516 0.0940182756 C3 -0.0094750000 2 C6_0 C 0.0185398325 0.1984051200 0.2873395389 C3 -0.1201610000 2 H7_0 H -0.0688742924 0.3319226232 0.4169951438 H 0.1201610000 0 O0_0 O -0.2983790763 0.1112592744 0.0779536201 O1 -0.3770620000 2 O1_0 O -0.2052129219 -0.0110325631 -0.0660030958 O1 -0.3770620000 2 C5_0 C 0.0258731283 0.0982566965 0.1720608431 C3 -0.1201610000 2 H4_0 H -0.0504296904 -0.0181402766 0.0045384932 H 0.1201610000 0 H6_0 H 0.0798524523 0.2280744612 0.3524792957 H 0.1201610000 0 H5_0 H 0.0919137216 0.0491805674 0.1458472290 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1713 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.6173109455 _cell_length_b 16.5097485803 _cell_length_c 7.6792124297 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.6588788021 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0876636224 0.0825855736 -0.8034406127 S2 -0.0456008000 3 C8_0 C -0.0454162355 0.1826559706 -0.7737648216 C3 0.4517458000 2 C11_0 C -0.2446547107 0.1074641747 -0.8707928611 C3 0.0995224000 2 N0_0 N 0.0719981085 0.2122009154 -0.7184046674 N -0.5066723000 2 C9_0 C -0.1503098235 0.2336610863 -0.8176038438 C3 -0.4854364000 2 C1_0 C -0.3355374465 0.0429434851 -0.9250534265 C4 -0.1639421000 3 C10_0 C -0.2628072224 0.1896560648 -0.8708200945 C3 -0.1193350000 2 C2_0 C 0.1810659707 0.1741868187 -0.6603999367 C3 0.4659746000 2 H0_0 H 0.0818201475 0.2746885148 -0.7135837481 H 0.3325750000 0 C0_0 C -0.1395416530 0.3187508488 -0.8159049437 C2 0.5043514000 1 H1_0 H -0.3601426165 -0.0054913565 -0.8259425695 H 0.0677642000 0 H2_0 H -0.2826049722 0.0140850208 -1.0495555617 H 0.0677642000 0 H3_0 H -0.4349510393 0.0697113334 -0.9471577268 H 0.0677642000 0 H8_0 H -0.3535990959 0.2185213116 -0.9096792808 H 0.1201610000 0 C3_0 C 0.2960215752 0.2207167716 -0.6177938103 C3 -0.3694294000 2 C7_0 C 0.1879059215 0.0893855274 -0.6392066208 C3 -0.1393062000 2 N2_0 N -0.1261048986 0.3893060987 -0.8180591192 N -0.4826460000 1 N1_0 N 0.3012739400 0.3074894810 -0.6269743499 N 0.6580224000 2 C4_0 C 0.4099592500 0.1823836769 -0.5616437461 C3 -0.0094750000 2 C6_0 C 0.3000318841 0.0532575837 -0.5806545420 C3 -0.1201610000 2 H7_0 H 0.1031114126 0.0503369506 -0.6645718331 H 0.1201610000 0 O0_0 O 0.1960800495 0.3460180242 -0.6616761877 O1 -0.3770620000 2 O1_0 O 0.4093680459 0.3433101743 -0.6001267357 O1 -0.3770620000 2 C5_0 C 0.4126434419 0.0994627843 -0.5418739817 C3 -0.1201610000 2 H4_0 H 0.4947105622 0.2205486508 -0.5331919485 H 0.1201610000 0 H6_0 H 0.2975478207 -0.0124064098 -0.5655618968 H 0.1201610000 0 H5_0 H 0.5008083489 0.0711901484 -0.4954693808 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1714 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3028629295 _cell_length_b 23.8237408063 _cell_length_c 15.3399256330 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.4293191793 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2729092731 0.8813463425 0.9683124763 S2 -0.0456008000 3 C8_0 C -1.2701796865 0.8634689713 1.0768235730 C3 0.4517458000 2 C11_0 C -1.2430780660 0.9525714485 0.9837000576 C3 0.0995224000 2 N0_0 N -1.2846065131 0.8107196293 1.1146345209 N -0.5066723000 2 C9_0 C -1.2496550461 0.9119875399 1.1239438553 C3 -0.4854364000 2 C1_0 C -1.2298881291 0.9933633001 0.9074449297 C4 -0.1639421000 3 C10_0 C -1.2348964413 0.9620118548 1.0699093341 C3 -0.1193350000 2 C2_0 C -1.2988201125 0.7586298098 1.0803705761 C3 0.4659746000 2 H0_0 H -1.2739030976 0.8077353912 1.1797595366 H 0.3325750000 0 C0_0 C -1.2514040031 0.9109631466 1.2161237175 C2 0.5043514000 1 H1_0 H -1.3564921786 0.9893519202 0.8873994698 H 0.0677642000 0 H2_0 H -1.0900261295 0.9880595879 0.8403072934 H 0.0677642000 0 H3_0 H -1.2309163205 1.0365107773 0.9326506125 H 0.0677642000 0 H8_0 H -1.2196597965 1.0035818188 1.0953228029 H 0.1201610000 0 C3_0 C -1.2973369107 0.7093104615 1.1340767410 C3 -0.3694294000 2 C7_0 C -1.3122419723 0.7496878292 0.9923006846 C3 -0.1393062000 2 N2_0 N -1.2578516897 0.9102944512 1.2938085150 N -0.4826460000 1 N1_0 N -1.2718871319 0.7119308680 1.2213329405 N 0.6580224000 2 C4_0 C -1.3170460799 0.6553069311 1.1019813083 C3 -0.0094750000 2 C6_0 C -1.3277553467 0.6961686492 0.9612340294 C3 -0.1201610000 2 H7_0 H -1.3090047214 0.7848321387 0.9464281810 H 0.1201610000 0 O0_0 O -1.2729191762 0.7593961524 1.2589575975 O1 -0.3770620000 2 O1_0 O -1.2470038517 0.6677407824 1.2587912917 O1 -0.3770620000 2 C5_0 C -1.3336418883 0.6486352901 1.0164133686 C3 -0.1201610000 2 H4_0 H -1.3184023001 0.6196025446 1.1464323199 H 0.1201610000 0 H6_0 H -1.3347246263 0.6912396026 0.8923191145 H 0.1201610000 0 H5_0 H -1.3495929881 0.6073835451 0.9901644886 H 0.1201610000 0 H1_1 H -1.5789521308 0.8726055444 0.8786714431 H 0.0677642000 0 C1_1 C -1.7408045635 0.8638811095 0.9004205002 C4 -0.1639421000 3 C11_1 C -1.7695883260 0.8058085929 0.8718474249 C3 0.0995224000 2 H2_1 H -1.7966554247 0.8943419824 0.8638697029 H 0.0677642000 0 H3_1 H -1.8212341365 0.8702811898 0.9788231963 H 0.0677642000 0 S0_1 S -1.7668335963 0.7484555700 0.9414879623 S2 -0.0456008000 3 C10_1 C -1.7902080558 0.7883902218 0.7915259323 C3 -0.1193350000 2 C8_1 C -1.7899836281 0.7006620184 0.8621382424 C3 0.4517458000 2 C9_1 C -1.8012232306 0.7288265377 0.7841663270 C3 -0.4854364000 2 H8_1 H -1.7953935041 0.8170384922 0.7374616248 H 0.1201610000 0 N0_1 N -1.7874506414 0.6433119495 0.8684028795 N -0.5066723000 2 C0_1 C -1.8148110715 0.7007495022 0.7062093717 C2 0.5043514000 1 C2_1 C -1.7908788752 0.6082240358 0.9396387783 C3 0.4659746000 2 H0_1 H -1.7735926913 0.6208067584 0.8079836489 H 0.3325750000 0 N2_1 N -1.8225298663 0.6772698372 0.6407443078 N -0.4826460000 1 C3_1 C -1.7478352401 0.5496479076 0.9202065050 C3 -0.3694294000 2 C7_1 C -1.8373247781 0.6263630589 1.0345582236 C3 -0.1393062000 2 N1_1 N -1.6950504408 0.5256978077 0.8264919053 N 0.6580224000 2 C4_1 C -1.7518735808 0.5129835330 0.9924798166 C3 -0.0094750000 2 C6_1 C -1.8444743361 0.5891542781 1.1053273391 C3 -0.1201610000 2 H7_1 H -1.8746614174 0.6702110627 1.0534541669 H 0.1201610000 0 O0_1 O -1.6261779045 0.4769962121 0.8089226853 O1 -0.3770620000 2 O1_1 O -1.7192325608 0.5548253107 0.7633224528 O1 -0.3770620000 2 C5_1 C -1.8008830242 0.5319253354 1.0850481022 C3 -0.1201610000 2 H4_1 H -1.7168948065 0.4691727607 0.9729514776 H 0.1201610000 0 H6_1 H -1.8886898198 0.6049034312 1.1783710838 H 0.1201610000 0 H5_1 H -1.8055853936 0.5024852438 1.1403250723 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1715 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.3028697829 _cell_length_b 8.1303701296 _cell_length_c 22.2566181822 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.9851902250 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1330188135 0.3271600367 -0.3377925470 S2 -0.0456008000 3 C8_0 C 0.1241553623 0.1228199991 -0.3585688820 C3 0.4517458000 2 C11_0 C 0.1306757181 0.2810978900 -0.2613810705 C3 0.0995224000 2 N0_0 N 0.1262943211 0.0601791224 -0.4158025192 N -0.5066723000 2 C9_0 C 0.1186280307 0.0225861206 -0.3072610523 C3 -0.4854364000 2 C1_0 C 0.1315017954 0.4135622499 -0.2150675199 C4 -0.1639421000 3 C10_0 C 0.1236614933 0.1149581533 -0.2527937138 C3 -0.1193350000 2 C2_0 C 0.1225517266 0.1347052836 -0.4709446037 C3 0.4659746000 2 H0_0 H 0.1309721442 -0.0667101004 -0.4199775364 H 0.3325750000 0 C0_0 C 0.1094686700 -0.1497861899 -0.3103196368 C2 0.5043514000 1 H1_0 H 0.0592213426 0.4791436340 -0.2133463307 H 0.0677642000 0 H2_0 H 0.1894659284 0.5061003865 -0.2241297356 H 0.0677642000 0 H3_0 H 0.1452479938 0.3581762160 -0.1708803096 H 0.0677642000 0 H8_0 H 0.1204990899 0.0588794209 -0.2085212553 H 0.1201610000 0 C3_0 C 0.1245225907 0.0371214952 -0.5246963091 C3 -0.3694294000 2 C7_0 C 0.1152485110 0.3069071975 -0.4787297887 C3 -0.1393062000 2 N2_0 N 0.1011812325 -0.2929388675 -0.3135855996 N -0.4826460000 1 N1_0 N 0.1307795887 -0.1391104646 -0.5240404745 N 0.6580224000 2 C4_0 C 0.1191720350 0.1117751347 -0.5815416047 C3 -0.0094750000 2 C6_0 C 0.1102568005 0.3776513885 -0.5352325130 C3 -0.1201610000 2 H7_0 H 0.1124872321 0.3875490520 -0.4398088903 H 0.1201610000 0 O0_0 O 0.1382808273 -0.2138218659 -0.4743212516 O1 -0.3770620000 2 O1_0 O 0.1277989560 -0.2158455262 -0.5725913154 O1 -0.3770620000 2 C5_0 C 0.1120577538 0.2801879843 -0.5873026099 C3 -0.1201610000 2 H4_0 H 0.1208626515 0.0311873427 -0.6204305692 H 0.1201610000 0 H6_0 H 0.1055457708 0.5111549225 -0.5388287749 H 0.1201610000 0 H5_0 H 0.1068522158 0.3359792481 -0.6315952897 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1716 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 10.4838258395 _cell_length_b 13.9850713513 _cell_length_c 8.4961989655 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0174634562 0.3220756929 0.4933537956 S2 -0.0456008000 3 C8_0 C 0.0289752030 0.2048590255 0.4301046037 C3 0.4517458000 2 C11_0 C -0.1153341124 0.2981787988 0.6101232959 C3 0.0995224000 2 N0_0 N 0.1219813712 0.1674216921 0.3348090885 N -0.5066723000 2 C9_0 C -0.0658744652 0.1490350568 0.5015443351 C3 -0.4854364000 2 C1_0 C -0.1832535565 0.3774060536 0.6923131923 C4 -0.1639421000 3 C10_0 C -0.1463307652 0.2031952894 0.6038982157 C3 -0.1193350000 2 C2_0 C 0.2069332762 0.2108328431 0.2353560309 C3 0.4659746000 2 H0_0 H 0.1352021081 0.0941390738 0.3376644731 H 0.3325750000 0 C0_0 C -0.0801970575 0.0508424554 0.4685384937 C2 0.5043514000 1 H1_0 H -0.1187344937 0.4210962035 0.7644327989 H 0.0677642000 0 H2_0 H -0.2584733044 0.3487749296 0.7683836324 H 0.0677642000 0 H3_0 H -0.2286302547 0.4258921726 0.6070790144 H 0.0677642000 0 H8_0 H -0.2255532704 0.1716044645 0.6681909714 H 0.1201610000 0 C3_0 C 0.3087415425 0.1570201839 0.1659884707 C3 -0.3694294000 2 C7_0 C 0.1996728005 0.3087298435 0.1951253202 C3 -0.1393062000 2 N2_0 N -0.0909811076 -0.0302688681 0.4366832318 N -0.4826460000 1 N1_0 N 0.3315271575 0.0585409647 0.2030075273 N 0.6580224000 2 C4_0 C 0.3950865776 0.2005835683 0.0615522325 C3 -0.0094750000 2 C6_0 C 0.2858530432 0.3499083466 0.0920340456 C3 -0.1201610000 2 H7_0 H 0.1228201169 0.3524321757 0.2422752278 H 0.1201610000 0 O0_0 O 0.2505241218 0.0127023399 0.2846542900 O1 -0.3770620000 2 O1_0 O 0.4321186617 0.0199063462 0.1563115307 O1 -0.3770620000 2 C5_0 C 0.3848139740 0.2962628616 0.0242826309 C3 -0.1201610000 2 H4_0 H 0.4701501165 0.1563059422 0.0119432111 H 0.1201610000 0 H6_0 H 0.2752575803 0.4251206054 0.0615665120 H 0.1201610000 0 H5_0 H 0.4528557972 0.3301624681 -0.0546589150 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1717 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.7971663062 _cell_length_b 7.6845957454 _cell_length_c 14.7857026867 _cell_angle_alpha 88.3767310654 _cell_angle_beta 75.2987202688 _cell_angle_gamma 74.9408212900 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8112045212 0.1705216872 0.4221331104 S2 -0.0456008000 3 C8_0 C 0.6635586685 0.2926076814 0.3430980650 C3 0.4517458000 2 C11_0 C 0.5426672228 0.2207058653 0.5135683287 C3 0.0995224000 2 N0_0 N 0.7732065005 0.3290804285 0.2540022738 N -0.5066723000 2 C9_0 C 0.4137224431 0.3683997071 0.3873135901 C3 -0.4854364000 2 C1_0 C 0.5428916323 0.1495840179 0.6084192580 C4 -0.1639421000 3 C10_0 C 0.3494446259 0.3261836172 0.4838419619 C3 -0.1193350000 2 C2_0 C 1.0100593982 0.2586161291 0.2003154388 C3 0.4659746000 2 H0_0 H 0.6856293225 0.4448948686 0.2259938609 H 0.3325750000 0 C0_0 C 0.2519329601 0.4844476585 0.3418068368 C2 0.5043514000 1 H1_0 H 0.3590625422 0.2032021320 0.6557627936 H 0.0677642000 0 H2_0 H 0.6783286433 0.1904258981 0.6374561129 H 0.0677642000 0 H3_0 H 0.5869924260 0.0015123150 0.6075520714 H 0.0677642000 0 H8_0 H 0.1650900798 0.3727983086 0.5298981649 H 0.1201610000 0 C3_0 C 1.1214230276 0.3606067943 0.1278907701 C3 -0.3694294000 2 C7_0 C 1.1527896435 0.0860582613 0.2141605568 C3 -0.1393062000 2 N2_0 N 0.1191202090 0.5853640672 0.3046505147 N -0.4826460000 1 N1_0 N 0.9930120183 0.5385327330 0.1081900796 N 0.6580224000 2 C4_0 C 1.3665318691 0.2929139405 0.0756348745 C3 -0.0094750000 2 C6_0 C 1.3947817976 0.0208438129 0.1616899098 C3 -0.1201610000 2 H7_0 H 1.0683107149 0.0000561908 0.2645506838 H 0.1201610000 0 O0_0 O 0.7626928248 0.5946619361 0.1444675601 O1 -0.3770620000 2 O1_0 O 1.1091187835 0.6336200008 0.0558922095 O1 -0.3770620000 2 C5_0 C 1.5042213395 0.1252379614 0.0929200446 C3 -0.1201610000 2 H4_0 H 1.4450911219 0.3739432346 0.0209998957 H 0.1201610000 0 H6_0 H 1.4994902040 -0.1147531098 0.1722004216 H 0.1201610000 0 H5_0 H 1.6939802225 0.0732798433 0.0517458966 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1718 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.6355837878 _cell_length_b 9.0890370657 _cell_length_c 9.4690153227 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.1774639858 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7200031928 0.1700185057 -0.0371560508 S2 -0.0456008000 3 C8_0 C -0.7032813501 -0.0158662969 -0.0595303877 C3 0.4517458000 2 C11_0 C -0.6337562672 0.2207937632 -0.1179055172 C3 0.0995224000 2 N0_0 N -0.7496757423 -0.1312406959 -0.0183830531 N -0.5066723000 2 C9_0 C -0.6336927266 -0.0357636264 -0.1304205873 C3 -0.4854364000 2 C1_0 C -0.6080572965 0.3781549500 -0.1256490290 C4 -0.1639421000 3 C10_0 C -0.5951200635 0.0995722837 -0.1625719401 C3 -0.1193350000 2 C2_0 C -0.8164135246 -0.1361914738 0.0537461570 C3 0.4659746000 2 H0_0 H -0.7293624558 -0.2361821544 -0.0389093305 H 0.3325750000 0 C0_0 C -0.6056576566 -0.1744689286 -0.1681221406 C2 0.5043514000 1 H1_0 H -0.5588904278 0.3879291860 -0.1909314352 H 0.0677642000 0 H2_0 H -0.5713059133 0.4232710026 -0.0136478648 H 0.0677642000 0 H3_0 H -0.6714274752 0.4476622895 -0.1774864481 H 0.0677642000 0 H8_0 H -0.5391058080 0.1065310415 -0.2147695106 H 0.1201610000 0 C3_0 C -0.8557986796 -0.2743932189 0.0800200084 C3 -0.3694294000 2 C7_0 C -0.8514205186 -0.0089264091 0.1052947920 C3 -0.1393062000 2 N2_0 N -0.5825200016 -0.2885568534 -0.2029352005 N -0.4826460000 1 N1_0 N -0.8240842750 -0.4135057452 0.0409495847 N 0.6580224000 2 C4_0 C -0.9286182516 -0.2793909735 0.1464840985 C3 -0.0094750000 2 C6_0 C -0.9214120229 -0.0171753291 0.1734313694 C3 -0.1201610000 2 H7_0 H -0.8230963574 0.0988027054 0.0919821046 H 0.1201610000 0 O0_0 O -0.7563235687 -0.4157198019 -0.0146552115 O1 -0.3770620000 2 O1_0 O -0.8635275683 -0.5292557328 0.0624588277 O1 -0.3770620000 2 C5_0 C -0.9621276914 -0.1524921066 0.1929892033 C3 -0.1201610000 2 H4_0 H -0.9573947615 -0.3871990422 0.1581907689 H 0.1201610000 0 H6_0 H -0.9450090002 0.0845959154 0.2113790060 H 0.1201610000 0 H5_0 H -1.0190057097 -0.1571170663 0.2437362834 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1719 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 19.3801556042 _cell_length_b 8.0563372580 _cell_length_c 16.3074637246 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.5709648459 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4542675545 0.3103714339 0.0741251698 S2 -0.0456008000 3 C8_0 C -0.4615366634 0.1078743354 0.1056370808 C3 0.4517458000 2 C11_0 C -0.3721105467 0.2748217207 0.0524272298 C3 0.0995224000 2 N0_0 N -0.5170789937 0.0396432184 0.1321599163 N -0.5066723000 2 C9_0 C -0.4020588888 0.0155931164 0.0980163194 C3 -0.4854364000 2 C1_0 C -0.3339908355 0.4134024376 0.0221757874 C4 -0.1639421000 3 C10_0 C -0.3518061728 0.1127773732 0.0679219439 C3 -0.1193350000 2 C2_0 C -0.5735023300 0.1119268750 0.1551651857 C3 0.4659746000 2 H0_0 H -0.5187988598 -0.0886062636 0.1358504761 H 0.3325750000 0 C0_0 C -0.3939502328 -0.1531978801 0.1208732993 C2 0.5043514000 1 H1_0 H -0.3327769056 0.5250104589 0.0611343294 H 0.0677642000 0 H2_0 H -0.3596680601 0.4464027169 -0.0438097127 H 0.0677642000 0 H3_0 H -0.2790822779 0.3749285022 0.0256913105 H 0.0677642000 0 H8_0 H -0.3013040497 0.0638689898 0.0608542981 H 0.1201610000 0 C3_0 C -0.6309065584 0.0115016721 0.1681004494 C3 -0.3694294000 2 C7_0 C -0.5785076415 0.2845133279 0.1679761990 C3 -0.1393062000 2 N2_0 N -0.3884642061 -0.2930832651 0.1412945937 N -0.4826460000 1 N1_0 N -0.6313053778 -0.1658737137 0.1604042909 N 0.6580224000 2 C4_0 C -0.6897196734 0.0839537285 0.1901001077 C3 -0.0094750000 2 C6_0 C -0.6360245770 0.3530056993 0.1921206113 C3 -0.1201610000 2 H7_0 H -0.5353120298 0.3659600162 0.1617797430 H 0.1201610000 0 O0_0 O -0.5747863038 -0.2398365762 0.1556512770 O1 -0.3770620000 2 O1_0 O -0.6871406799 -0.2436443269 0.1591997189 O1 -0.3770620000 2 C5_0 C -0.6925851742 0.2530989701 0.2023621499 C3 -0.1201610000 2 H4_0 H -0.7323011390 0.0027786324 0.1981489723 H 0.1201610000 0 H6_0 H -0.6367040092 0.4862619321 0.2034046608 H 0.1201610000 0 H5_0 H -0.7379596659 0.3058104943 0.2211634003 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1720 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3173916025 _cell_length_b 14.1613274573 _cell_length_c 11.3248107709 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.5051779855 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1497902908 0.6986941783 0.7714164538 S2 -0.0456008000 3 C8_0 C -0.2462882961 0.5895447736 0.7187463638 C3 0.4517458000 2 C11_0 C -0.0371200217 0.6958178203 0.6719183500 C3 0.0995224000 2 N0_0 N -0.3653456357 0.5453916951 0.7553335668 N -0.5066723000 2 C9_0 C -0.1908456497 0.5525104094 0.6268388087 C3 -0.4854364000 2 C1_0 C 0.0813277413 0.7749626125 0.6724114323 C4 -0.1639421000 3 C10_0 C -0.0725844718 0.6140789851 0.6014914625 C3 -0.1193350000 2 C2_0 C -0.4555437347 0.5782031987 0.8247141473 C3 0.4659746000 2 H0_0 H -0.4172794231 0.4820500882 0.7100045163 H 0.3325750000 0 C0_0 C -0.2491436434 0.4653396565 0.5636298144 C2 0.5043514000 1 H1_0 H 0.1791320158 0.7913690650 0.7709191716 H 0.0677642000 0 H2_0 H 0.0068967211 0.8402121228 0.6319430223 H 0.0677642000 0 H3_0 H 0.1523692717 0.7538403543 0.6138590299 H 0.0677642000 0 H8_0 H -0.0170974197 0.5979898462 0.5320980790 H 0.1201610000 0 C3_0 C -0.6086422357 0.5290872101 0.8204062769 C3 -0.3694294000 2 C7_0 C -0.4070841668 0.6609203604 0.9012417499 C3 -0.1393062000 2 N2_0 N -0.2965216361 0.3930420592 0.5099307499 N -0.4826460000 1 N1_0 N -0.6768904985 0.4460927171 0.7430014348 N 0.6580224000 2 C4_0 C -0.7029791704 0.5620834206 0.8901203555 C3 -0.0094750000 2 C6_0 C -0.5021954570 0.6924535722 0.9689925109 C3 -0.1201610000 2 H7_0 H -0.2930160599 0.7019065104 0.9084387107 H 0.1201610000 0 O0_0 O -0.5845794927 0.4044778203 0.6936867572 O1 -0.3770620000 2 O1_0 O -0.8264616724 0.4167845639 0.7256649492 O1 -0.3770620000 2 C5_0 C -0.6501783166 0.6427223974 0.9648962493 C3 -0.1201610000 2 H4_0 H -0.8182292618 0.5219157344 0.8827234556 H 0.1201610000 0 H6_0 H -0.4619765880 0.7573238365 1.0252502373 H 0.1201610000 0 H5_0 H -0.7232590854 0.6679069568 1.0190200618 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1721 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 8.0141757346 _cell_length_b 8.6712614807 _cell_length_c 8.9330451914 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.3435180101 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4971042310 0.6960708067 0.4594249974 S2 -0.0456008000 3 C8_0 C -0.7065834215 0.7501955322 0.4156066953 C3 0.4517458000 2 C11_0 C -0.4771470942 0.7707815709 0.6421442072 C3 0.0995224000 2 N0_0 N -0.8174667696 0.7133715770 0.2867972519 N -0.5066723000 2 C9_0 C -0.7571473351 0.8266008929 0.5391973918 C3 -0.4854364000 2 C1_0 C -0.3115764325 0.7580800580 0.7450807446 C4 -0.1639421000 3 C10_0 C -0.6256150258 0.8358016322 0.6676650919 C3 -0.1193350000 2 C2_0 C -0.7898554588 0.6503067093 0.1525413862 C3 0.4659746000 2 H0_0 H -0.9444880771 0.7130163286 0.2961660873 H 0.3325750000 0 C0_0 C -0.9229428924 0.8837322207 0.5309041886 C2 0.5043514000 1 H1_0 H -0.2115258657 0.8192241433 0.6981465614 H 0.0677642000 0 H2_0 H -0.2717584493 0.6371331957 0.7626483232 H 0.0677642000 0 H3_0 H -0.3219753825 0.8077938606 0.8560802346 H 0.0677642000 0 H8_0 H -0.6425071464 0.8899097744 0.7741047590 H 0.1201610000 0 C3_0 C -0.9265067056 0.5818820707 0.0508363882 C3 -0.3694294000 2 C7_0 C -0.6287423632 0.6463320403 0.1077398804 C3 -0.1393062000 2 N2_0 N -1.0620600477 0.9299838948 0.5172789712 N -0.4826460000 1 N1_0 N -1.0938158257 0.5699426420 0.0865400073 N 0.6580224000 2 C4_0 C -0.8997144824 0.5170350782 -0.0876098037 C3 -0.0094750000 2 C6_0 C -0.6050391660 0.5801612231 -0.0282238050 C3 -0.1201610000 2 H7_0 H -0.5209290028 0.6985576225 0.1797230407 H 0.1201610000 0 O0_0 O -1.1333866316 0.6471606574 0.1959730292 O1 -0.3770620000 2 O1_0 O -1.1981557701 0.4827471928 0.0089014449 O1 -0.3770620000 2 C5_0 C -0.7407588037 0.5159891526 -0.1281949662 C3 -0.1201610000 2 H4_0 H -1.0079994229 0.4679182003 -0.1610958017 H 0.1201610000 0 H6_0 H -0.4778750741 0.5781058786 -0.0563712425 H 0.1201610000 0 H5_0 H -0.7227390261 0.4673141106 -0.2368190497 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1722 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3708533304 _cell_length_b 8.2488275692 _cell_length_c 20.2211458453 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.2032438779 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0199324198 0.2138632865 -0.0712564470 S2 -0.0456008000 3 C8_0 C 0.1043397977 0.4002255802 -0.1022649526 C3 0.4517458000 2 C11_0 C -0.1998020500 0.2899723952 -0.0361336002 C3 0.0995224000 2 N0_0 N 0.2827943352 0.4350719885 -0.1355867462 N -0.5066723000 2 C9_0 C -0.0360867585 0.5182766573 -0.0859942506 C3 -0.4854364000 2 C1_0 C -0.3463583195 0.1780736392 0.0010505799 C4 -0.1639421000 3 C10_0 C -0.2075419213 0.4527006076 -0.0483139535 C3 -0.1193350000 2 C2_0 C 0.4350273553 0.3379881611 -0.1583836609 C3 0.4659746000 2 H0_0 H 0.3161715562 0.5564919170 -0.1444335243 H 0.3325750000 0 C0_0 C -0.0043387284 0.6829262130 -0.1033861511 C2 0.5043514000 1 H1_0 H -0.3189571405 0.1423846757 0.0503234911 H 0.0677642000 0 H2_0 H -0.3542343588 0.0671915295 -0.0282378829 H 0.0677642000 0 H3_0 H -0.4829450685 0.2373461370 0.0104295909 H 0.0677642000 0 H8_0 H -0.3319872750 0.5258433501 -0.0312858688 H 0.1201610000 0 C3_0 C 0.6114220800 0.4088949694 -0.1894935906 C3 -0.3694294000 2 C7_0 C 0.4290514251 0.1671409568 -0.1535856903 C3 -0.1393062000 2 N2_0 N 0.0277270089 0.8192400796 -0.1177053187 N -0.4826460000 1 N1_0 N 0.6383663303 0.5804772872 -0.1962938738 N 0.6580224000 2 C4_0 C 0.7684912005 0.3113081565 -0.2134146293 C3 -0.0094750000 2 C6_0 C 0.5865421872 0.0734174638 -0.1762360041 C3 -0.1201610000 2 H7_0 H 0.2977932895 0.1056863196 -0.1335850830 H 0.1201610000 0 O0_0 O 0.5038753726 0.6745249232 -0.1713090188 O1 -0.3770620000 2 O1_0 O 0.7920055864 0.6357291629 -0.2259281963 O1 -0.3770620000 2 C5_0 C 0.7579625575 0.1450351152 -0.2061342905 C3 -0.1201610000 2 H4_0 H 0.8981902165 0.3700339663 -0.2374834888 H 0.1201610000 0 H6_0 H 0.5751667512 -0.0581505383 -0.1717867918 H 0.1201610000 0 H5_0 H 0.8817000195 0.0713804233 -0.2235050188 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1723 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.0304685867 _cell_length_b 8.1842096280 _cell_length_c 13.8442468122 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.3967073644 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3713464126 0.2653421161 0.5486711861 S2 -0.0456008000 3 C8_0 C -0.3291734170 0.1570597320 0.4370290460 C3 0.4517458000 2 C11_0 C -0.5254510817 0.2897489589 0.5423450917 C3 0.0995224000 2 N0_0 N -0.2139281263 0.0806164571 0.4004747499 N -0.5066723000 2 C9_0 C -0.4320290912 0.1407197329 0.3972607765 C3 -0.4854364000 2 C1_0 C -0.6207790180 0.3778269897 0.6222990511 C4 -0.1639421000 3 C10_0 C -0.5431366411 0.2165530557 0.4581465516 C3 -0.1193350000 2 C2_0 C -0.0972330396 0.1474935376 0.3898959308 C3 0.4659746000 2 H0_0 H -0.2109321049 -0.0422955576 0.3842357608 H 0.3325750000 0 C0_0 C -0.4246150830 0.0543783238 0.3076806160 C2 0.5043514000 1 H1_0 H -0.5910077605 0.5029261031 0.6330831499 H 0.0677642000 0 H2_0 H -0.6367137912 0.3145674997 0.6946064440 H 0.0677642000 0 H3_0 H -0.7105231298 0.3812936448 0.6024119902 H 0.0677642000 0 H8_0 H -0.6323509357 0.2189278998 0.4389042462 H 0.1201610000 0 C3_0 C 0.0132128840 0.0483512472 0.3727148129 C3 -0.3694294000 2 C7_0 C -0.0806954450 0.3183000820 0.3940407554 C3 -0.1393062000 2 N2_0 N -0.4175942460 -0.0199003001 0.2341165913 N -0.4826460000 1 N1_0 N 0.0089609665 -0.1263857118 0.3653375904 N 0.6580224000 2 C4_0 C 0.1319755646 0.1196560070 0.3635210708 C3 -0.0094750000 2 C6_0 C 0.0367091469 0.3863732053 0.3836878148 C3 -0.1201610000 2 H7_0 H -0.1626951999 0.3969070140 0.4038745759 H 0.1201610000 0 O0_0 O -0.0941157549 -0.1953054855 0.3660684697 O1 -0.3770620000 2 O1_0 O 0.1070492350 -0.2068957443 0.3583663815 O1 -0.3770620000 2 C5_0 C 0.1441958688 0.2868629664 0.3694386045 C3 -0.1201610000 2 H4_0 H 0.2126662325 0.0380307955 0.3507773453 H 0.1201610000 0 H6_0 H 0.0460956765 0.5189911412 0.3848426099 H 0.1201610000 0 H5_0 H 0.2363121255 0.3427276476 0.3598718106 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1724 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9259140996 _cell_length_b 8.7047160802 _cell_length_c 34.8387989387 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.8385435184 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2699099122 0.6722920771 -0.8959870027 S2 -0.0456008000 3 C8_0 C 0.3925041483 0.4819376980 -0.9006013006 C3 0.4517458000 2 C11_0 C 0.4746096654 0.7211913545 -0.9409866700 C3 0.0995224000 2 N0_0 N 0.3004029648 0.3638358270 -0.8753548897 N -0.5066723000 2 C9_0 C 0.5951612811 0.4594009746 -0.9358320083 C3 -0.4854364000 2 C1_0 C 0.4660224348 0.8814301774 -0.9555400854 C4 -0.1639421000 3 C10_0 C 0.6351686738 0.5961050210 -0.9584692240 C3 -0.1193350000 2 C2_0 C 0.1120754281 0.3628028615 -0.8400085527 C3 0.4659746000 2 H0_0 H 0.3639264121 0.2535883915 -0.8847542565 H 0.3325750000 0 C0_0 C 0.7566075133 0.3191003083 -0.9466335629 C2 0.5043514000 1 H1_0 H 0.5796536027 0.9625308039 -0.9364643617 H 0.0677642000 0 H2_0 H 0.2042638671 0.9214321318 -0.9581092982 H 0.0677642000 0 H3_0 H 0.6120103945 0.8873305142 -0.9841400450 H 0.0677642000 0 H8_0 H 0.7832086665 0.6021444046 -0.9866346980 H 0.1201610000 0 C3_0 C 0.0148120008 0.2206125010 -0.8210190914 C3 -0.3694294000 2 C7_0 C 0.0024837774 0.4990435294 -0.8201203976 C3 -0.1393062000 2 N2_0 N 0.9044406230 0.2052633307 -0.9553135755 N -0.4826460000 1 N1_0 N 0.1124430744 0.0727517239 -0.8372209865 N 0.6580224000 2 C4_0 C -0.1794870400 0.2196933995 -0.7847179407 C3 -0.0094750000 2 C6_0 C -0.1876041740 0.4946493947 -0.7843485990 C3 -0.1201610000 2 H7_0 H 0.0735782026 0.6106727255 -0.8325059308 H 0.1201610000 0 O0_0 O 0.3093179550 0.0674118432 -0.8684725980 O1 -0.3770620000 2 O1_0 O 0.0041324606 -0.0461974188 -0.8200177670 O1 -0.3770620000 2 C5_0 C -0.2805584805 0.3547639340 -0.7660531731 C3 -0.1201610000 2 H4_0 H -0.2422379285 0.1080346020 -0.7719019213 H 0.1201610000 0 H6_0 H -0.2608318639 0.6032049453 -0.7702453782 H 0.1201610000 0 H5_0 H -0.4261862603 0.3529795672 -0.7376151574 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1725 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 7.2650250360 _cell_length_b 3.9336044692 _cell_length_c 42.5340875744 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.4278253175 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5901892557 0.6563443937 0.6588797129 S2 -0.0456008000 3 C8_0 C 0.3635613523 0.5150341752 0.6485511844 C3 0.4517458000 2 C11_0 C 0.6043032624 0.5247348029 0.6981764027 C3 0.0995224000 2 N0_0 N 0.2506235381 0.5415111992 0.6195171359 N -0.5066723000 2 C9_0 C 0.3029220149 0.3629462043 0.6749411678 C3 -0.4854364000 2 C1_0 C 0.7788979680 0.5797493082 0.7216187545 C4 -0.1639421000 3 C10_0 C 0.4414557398 0.3723651287 0.7028397256 C3 -0.1193350000 2 C2_0 C 0.2789698002 0.6756767061 0.5910028469 C3 0.4659746000 2 H0_0 H 0.1169611037 0.4419453260 0.6178204738 H 0.3325750000 0 C0_0 C 0.1264864601 0.2103976480 0.6732841963 C2 0.5043514000 1 H1_0 H 0.8572066138 0.3412710522 0.7265036294 H 0.0677642000 0 H2_0 H 0.7459394211 0.6761414452 0.7443193177 H 0.0677642000 0 H3_0 H 0.8713193078 0.7616958948 0.7124614589 H 0.0677642000 0 H8_0 H 0.4187407910 0.2639927345 0.7253983672 H 0.1201610000 0 C3_0 C 0.1331939839 0.6581216841 0.5638298249 C3 -0.3694294000 2 C7_0 C 0.4470731840 0.8344314728 0.5863787569 C3 -0.1393062000 2 N2_0 N -0.0193033687 0.0780214249 0.6714938778 N -0.4826460000 1 N1_0 N -0.0432089863 0.4972058797 0.5647561176 N 0.6580224000 2 C4_0 C 0.1599754904 0.7922231454 0.5342999427 C3 -0.0094750000 2 C6_0 C 0.4695333766 0.9686112694 0.5571282952 C3 -0.1201610000 2 H7_0 H 0.5628491448 0.8550942129 0.6060301397 H 0.1201610000 0 O0_0 O -0.0759380943 0.3689070755 0.5906643071 O1 -0.3770620000 2 O1_0 O -0.1613344760 0.4826456739 0.5399476801 O1 -0.3770620000 2 C5_0 C 0.3255419388 0.9481165484 0.5307554654 C3 -0.1201610000 2 H4_0 H 0.0465071915 0.7664362469 0.5143788156 H 0.1201610000 0 H6_0 H 0.6006997597 1.0938597159 0.5549125543 H 0.1201610000 0 H5_0 H 0.3424850234 1.0546497607 0.5077795195 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1726 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.0500036493 _cell_length_b 8.5506833319 _cell_length_c 14.7823006431 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.4843905219 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3199522986 0.4078087366 0.6010797407 S2 -0.0456008000 3 C8_0 C -0.3135800027 0.2198170343 0.6430138101 C3 0.4517458000 2 C11_0 C -0.1665217623 0.4625184010 0.6251196297 C3 0.0995224000 2 N0_0 N -0.4059148194 0.1005032544 0.6464046466 N -0.5066723000 2 C9_0 C -0.1945985617 0.2020116485 0.6738522168 C3 -0.4854364000 2 C1_0 C -0.1102438730 0.6241794127 0.6048271874 C4 -0.1639421000 3 C10_0 C -0.1129045629 0.3408371794 0.6636567442 C3 -0.1193350000 2 C2_0 C -0.5298737033 0.0950810989 0.6251768723 C3 0.4659746000 2 H0_0 H -0.3778147767 -0.0090219722 0.6646301064 H 0.3325750000 0 C0_0 C -0.1621315417 0.0614613638 0.7123641444 C2 0.5043514000 1 H1_0 H -0.1909382350 0.7129224672 0.6303590777 H 0.0677642000 0 H2_0 H -0.0626128865 0.6434369599 0.5288301822 H 0.0677642000 0 H3_0 H -0.0299749706 0.6428059465 0.6408388635 H 0.0677642000 0 H8_0 H -0.0198386077 0.3506068671 0.6871503446 H 0.1201610000 0 C3_0 C -0.5950147249 -0.0525586444 0.6189986462 C3 -0.3694294000 2 C7_0 C -0.5989275154 0.2303555890 0.6072721183 C3 -0.1393062000 2 N2_0 N -0.1348707397 -0.0563766802 0.7433229366 N -0.4826460000 1 N1_0 N -0.5351233143 -0.1990308850 0.6336501798 N 0.6580224000 2 C4_0 C -0.7206128305 -0.0597399440 0.5950590633 C3 -0.0094750000 2 C6_0 C -0.7214847831 0.2201836415 0.5827124083 C3 -0.1201610000 2 H7_0 H -0.5577429646 0.3457208443 0.6147596207 H 0.1201610000 0 O0_0 O -0.4296734214 -0.1991903039 0.6647895028 O1 -0.3770620000 2 O1_0 O -0.5867649721 -0.3232524766 0.6152806642 O1 -0.3770620000 2 C5_0 C -0.7833751933 0.0749442821 0.5759279037 C3 -0.1201610000 2 H4_0 H -0.7653232653 -0.1746941655 0.5916341797 H 0.1201610000 0 H6_0 H -0.7710564149 0.3282122575 0.5704736988 H 0.1201610000 0 H5_0 H -0.8803567391 0.0682580754 0.5570204049 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1727 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 43.2295772322 _cell_length_b 14.6418606105 _cell_length_c 7.6179269511 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3502646409 -0.2690982747 -1.5214542868 S2 -0.0456008000 3 C8_0 C -0.3602292215 -0.1732381609 -1.6404222295 C3 0.4517458000 2 C11_0 C -0.3108230253 -0.2512302747 -1.5533427364 C3 0.0995224000 2 N0_0 N -0.3892430373 -0.1412510314 -1.6780146754 N -0.5066723000 2 C9_0 C -0.3335101288 -0.1283238024 -1.7002243954 C3 -0.4854364000 2 C1_0 C -0.2874759834 -0.3151465542 -1.4773185245 C4 -0.1639421000 3 C10_0 C -0.3057716748 -0.1738808852 -1.6501598801 C3 -0.1193350000 2 C2_0 C -0.4182631239 -0.1740732226 -1.6453596280 C3 0.4659746000 2 H0_0 H -0.3902991818 -0.0800197013 -1.7469127306 H 0.3325750000 0 C0_0 C -0.3350682739 -0.0461291698 -1.7953826050 C2 0.5043514000 1 H1_0 H -0.2685038264 -0.3253743204 -1.5709478710 H 0.0677642000 0 H2_0 H -0.2977893822 -0.3818144370 -1.4482276494 H 0.0677642000 0 H3_0 H -0.2775316580 -0.2877002010 -1.3552716240 H 0.0677642000 0 H8_0 H -0.2828756927 -0.1494284316 -1.6861392005 H 0.1201610000 0 C3_0 C -0.4447243325 -0.1220208193 -1.7001605421 C3 -0.3694294000 2 C7_0 C -0.4241725963 -0.2577304158 -1.5590530896 C3 -0.1393062000 2 N2_0 N -0.3374635512 0.0233057221 -1.8706086262 N -0.4826460000 1 N1_0 N -0.4420262864 -0.0335340986 -1.7789310088 N 0.6580224000 2 C4_0 C -0.4749097101 -0.1554520170 -1.6746835998 C3 -0.0094750000 2 C6_0 C -0.4540162232 -0.2891869994 -1.5339875905 C3 -0.1201610000 2 H7_0 H -0.4050927702 -0.2991472025 -1.5109656089 H 0.1201610000 0 O0_0 O -0.4155812072 -0.0019504151 -1.8172862448 O1 -0.3770620000 2 O1_0 O -0.4660192058 0.0115838181 -1.8082819338 O1 -0.3770620000 2 C5_0 C -0.4796528465 -0.2387137680 -1.5935798477 C3 -0.1201610000 2 H4_0 H -0.4940715352 -0.1132709840 -1.7197377468 H 0.1201610000 0 H6_0 H -0.4573071660 -0.3542490458 -1.4667585829 H 0.1201610000 0 H5_0 H -0.5030643219 -0.2645330931 -1.5748971522 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1728 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.3656730374 _cell_length_b 4.3400975754 _cell_length_c 18.5259298022 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.0412093718 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7736960346 0.8771009635 0.7168347083 S2 -0.0456008000 3 C8_0 C -0.7974154408 0.9188235041 0.6202527005 C3 0.4517458000 2 C11_0 C -0.8642418283 1.1110617523 0.7206923110 C3 0.0995224000 2 N0_0 N -0.7518004107 0.7924130764 0.5737145736 N -0.5066723000 2 C9_0 C -0.8725286105 1.1143769138 0.5928134877 C3 -0.4854364000 2 C1_0 C -0.8808954837 1.1774522663 0.7944277023 C4 -0.1639421000 3 C10_0 C -0.9101142740 1.2183763916 0.6503371488 C3 -0.1193350000 2 C2_0 C -0.6805796385 0.5919445762 0.5868517426 C3 0.4659746000 2 H0_0 H -0.7752440680 0.8518265702 0.5170661399 H 0.3325750000 0 C0_0 C -0.9031023758 1.2058331196 0.5165597354 C2 0.5043514000 1 H1_0 H -0.8285155719 1.3307220874 0.8298051373 H 0.0677642000 0 H2_0 H -0.8809968295 0.9683299341 0.8276955938 H 0.0677642000 0 H3_0 H -0.9469356427 1.2920093849 0.7849187384 H 0.0677642000 0 H8_0 H -0.9688362729 1.3709985088 0.6385108735 H 0.1201610000 0 C3_0 C -0.6468576004 0.4906636691 0.5262578236 C3 -0.3694294000 2 C7_0 C -0.6362335807 0.4707196016 0.6592620825 C3 -0.1393062000 2 N2_0 N -0.9252311367 1.2854295072 0.4534042139 N -0.4826460000 1 N1_0 N -0.6854987577 0.5903070416 0.4496157017 N 0.6580224000 2 C4_0 C -0.5721651404 0.2892954415 0.5398999335 C3 -0.0094750000 2 C6_0 C -0.5631608807 0.2716517609 0.6710862716 C3 -0.1201610000 2 H7_0 H -0.6604828550 0.5320872956 0.7068948334 H 0.1201610000 0 O0_0 O -0.7483258050 0.7901994945 0.4351494090 O1 -0.3770620000 2 O1_0 O -0.6560498763 0.4808807096 0.3990340868 O1 -0.3770620000 2 C5_0 C -0.5293612236 0.1809338452 0.6115974982 C3 -0.1201610000 2 H4_0 H -0.5495981024 0.2249516634 0.4915867371 H 0.1201610000 0 H6_0 H -0.5321037470 0.1830067936 0.7278656891 H 0.1201610000 0 H5_0 H -0.4709047642 0.0274612898 0.6216651758 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1729 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2399839587 _cell_length_b 8.8751389465 _cell_length_c 9.4045568579 _cell_angle_alpha 112.2832486393 _cell_angle_beta 102.1822571561 _cell_angle_gamma 98.8870412234 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2310892628 0.7037376185 0.7064211966 S2 -0.0456008000 3 C8_0 C 0.1855573967 0.4893784435 0.6517085579 C3 0.4517458000 2 C11_0 C 0.3033257551 0.6854574754 0.5423429916 C3 0.0995224000 2 N0_0 N 0.1137499178 0.4195383566 0.7409060355 N -0.5066723000 2 C9_0 C 0.2258695183 0.4068830333 0.5099747085 C3 -0.4854364000 2 C1_0 C 0.3686029962 0.8387064375 0.5199758619 C4 -0.1639421000 3 C10_0 C 0.2936093766 0.5201150539 0.4491427868 C3 -0.1193350000 2 C2_0 C 0.1887698022 0.3353931989 0.8209228691 C3 0.4659746000 2 H0_0 H -0.0032169911 0.4343717551 0.7571427025 H 0.3325750000 0 C0_0 C 0.1940097893 0.2296442838 0.4324976589 C2 0.5043514000 1 H1_0 H 0.4856467576 0.9221298287 0.6172298828 H 0.0677642000 0 H2_0 H 0.2729670819 0.9117648069 0.5160158709 H 0.0677642000 0 H3_0 H 0.3997577873 0.8014693513 0.4058666992 H 0.0677642000 0 H8_0 H 0.3321602795 0.4787578652 0.3395728626 H 0.1201610000 0 C3_0 C 0.1014310443 0.2631861076 0.9054188899 C3 -0.3694294000 2 C7_0 C 0.3574251985 0.3184853336 0.8259822140 C3 -0.1393062000 2 N2_0 N 0.1664875084 0.0828303414 0.3682716987 N -0.4826460000 1 N1_0 N -0.0686913432 0.2735965174 0.9109690113 N 0.6580224000 2 C4_0 C 0.1808793153 0.1783010502 0.9878670843 C3 -0.0094750000 2 C6_0 C 0.4343730677 0.2360688721 0.9087979118 C3 -0.1201610000 2 H7_0 H 0.4284301119 0.3758320978 0.7659655141 H 0.1201610000 0 O0_0 O -0.1415959457 0.3589389972 0.8488076296 O1 -0.3770620000 2 O1_0 O -0.1423620981 0.1994549982 0.9781405678 O1 -0.3770620000 2 C5_0 C 0.3457161424 0.1642701171 0.9899980234 C3 -0.1201610000 2 H4_0 H 0.1093983365 0.1246297174 1.0498077190 H 0.1201610000 0 H6_0 H 0.5662999545 0.2293579553 0.9126825137 H 0.1201610000 0 H5_0 H 0.4057800237 0.0989455798 1.0550083441 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1730 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.6067348698 _cell_length_b 7.2390916850 _cell_length_c 16.5620820867 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.5292700187 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2496708302 0.9163107939 0.6818583689 S2 -0.0456008000 3 C8_0 C -0.1541099352 0.8439546548 0.7968532983 C3 0.4517458000 2 C11_0 C -0.3981262318 0.9026249241 0.6836109387 C3 0.0995224000 2 N0_0 N -0.0173957944 0.8342066040 0.8489813496 N -0.5066723000 2 C9_0 C -0.2365205507 0.8069051911 0.8340504479 C3 -0.4854364000 2 C1_0 C -0.5278322890 0.9564743742 0.5996057076 C4 -0.1639421000 3 C10_0 C -0.3744811362 0.8418948521 0.7688495204 C3 -0.1193350000 2 C2_0 C 0.0772958809 0.8545759370 0.8234598536 C3 0.4659746000 2 H0_0 H 0.0254910450 0.8219741250 0.9208262750 H 0.3325750000 0 C0_0 C -0.1858284944 0.7412423729 0.9260116396 C2 0.5043514000 1 H1_0 H -0.5445231056 0.8841985637 0.5362345657 H 0.0677642000 0 H2_0 H -0.5331213068 1.1057652947 0.5854344936 H 0.0677642000 0 H3_0 H -0.6108113547 0.9209721111 0.6104698991 H 0.0677642000 0 H8_0 H -0.4523052757 0.8217960467 0.7860377459 H 0.1201610000 0 C3_0 C 0.2142038191 0.8892540693 0.8928725580 C3 -0.3694294000 2 C7_0 C 0.0461526718 0.8438371496 0.7293563587 C3 -0.1393062000 2 N2_0 N -0.1427015255 0.6850506224 1.0023773547 N -0.4826460000 1 N1_0 N 0.2588205833 0.9016926722 0.9908658274 N 0.6580224000 2 C4_0 C 0.3113276326 0.9145148602 0.8670725689 C3 -0.0094750000 2 C6_0 C 0.1436505113 0.8649730765 0.7054838775 C3 -0.1201610000 2 H7_0 H -0.0551950992 0.8132123811 0.6734933276 H 0.1201610000 0 O0_0 O 0.1825364865 0.8458102430 1.0196467439 O1 -0.3770620000 2 O1_0 O 0.3723142466 0.9649441205 1.0460142769 O1 -0.3770620000 2 C5_0 C 0.2770579937 0.9011401496 0.7742979906 C3 -0.1201610000 2 H4_0 H 0.4136384906 0.9436510857 0.9217557130 H 0.1201610000 0 H6_0 H 0.1147576819 0.8514059366 0.6320266787 H 0.1201610000 0 H5_0 H 0.3530392684 0.9199399955 0.7551050707 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1731 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1966931186 _cell_length_b 7.4426305189 _cell_length_c 20.6137456943 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.7380508022 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3015132101 0.6436659963 0.3715434755 S2 -0.0456008000 3 C8_0 C 0.0949832622 0.5657840661 0.3307674843 C3 0.4517458000 2 C11_0 C 0.2643656948 0.6713781414 0.4492523974 C3 0.0995224000 2 N0_0 N 0.0282700202 0.5324056970 0.2614876340 N -0.5066723000 2 C9_0 C 0.0018096776 0.5597068920 0.3769183584 C3 -0.4854364000 2 C1_0 C 0.4049869277 0.7408441463 0.5096386047 C4 -0.1639421000 3 C10_0 C 0.0995956414 0.6224123751 0.4438290376 C3 -0.1193350000 2 C2_0 C 0.1197464119 0.4981592758 0.2171987680 C3 0.4659746000 2 H0_0 H -0.0987171175 0.5646999888 0.2364194704 H 0.3325750000 0 C0_0 C -0.1678724320 0.4929560542 0.3590951289 C2 0.5043514000 1 H1_0 H 0.4165666156 0.8877321904 0.5068529469 H 0.0677642000 0 H2_0 H 0.5312878456 0.6844482163 0.5131375219 H 0.0677642000 0 H3_0 H 0.3787530293 0.7087075013 0.5572765996 H 0.0677642000 0 H8_0 H 0.0474577711 0.6306912566 0.4860469476 H 0.1201610000 0 C3_0 C 0.0489678375 0.5327242306 0.1453570447 C3 -0.3694294000 2 C7_0 C 0.2882489759 0.4272603076 0.2411165038 C3 -0.1393062000 2 N2_0 N -0.3071648508 0.4332870671 0.3449192276 N -0.4826460000 1 N1_0 N -0.1213275838 0.6029414644 0.1146054155 N 0.6580224000 2 C4_0 C 0.1468346278 0.5008187044 0.1016736698 C3 -0.0094750000 2 C6_0 C 0.3819659331 0.3961598781 0.1971592196 C3 -0.1201610000 2 H7_0 H 0.3451410384 0.3921079649 0.2949064906 H 0.1201610000 0 O0_0 O -0.1681280457 0.6498916099 0.0532768434 O1 -0.3770620000 2 O1_0 O -0.2206265556 0.6160346210 0.1504807446 O1 -0.3770620000 2 C5_0 C 0.3119929641 0.4335451002 0.1269167746 C3 -0.1201610000 2 H4_0 H 0.0889214406 0.5303479181 0.0475396117 H 0.1201610000 0 H6_0 H 0.5108362604 0.3397904280 0.2183018976 H 0.1201610000 0 H5_0 H 0.3856339454 0.4086482654 0.0923315119 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1732 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 8.0265565705 _cell_length_b 11.9176914878 _cell_length_c 15.5244603502 _cell_angle_alpha 90.0000000000 _cell_angle_beta 124.7774747930 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7763929050 0.2517362463 -0.3178358471 S2 -0.0456008000 3 C8_0 C -0.7450130993 0.2843019615 -0.4159499997 C3 0.4517458000 2 C11_0 C -0.7734370312 0.1083926587 -0.3358322135 C3 0.0995224000 2 N0_0 N -0.7356737164 0.3890931470 -0.4488845131 N -0.5066723000 2 C9_0 C -0.7336582386 0.1852598410 -0.4615639549 C3 -0.4854364000 2 C1_0 C -0.7908368225 0.0296011464 -0.2664651605 C4 -0.1639421000 3 C10_0 C -0.7504711609 0.0862863605 -0.4151018774 C3 -0.1193350000 2 C2_0 C -0.7438797720 0.4942406987 -0.4158425368 C3 0.4659746000 2 H0_0 H -0.7246132051 0.3934262315 -0.5122118002 H 0.3325750000 0 C0_0 C -0.7112238466 0.1859007141 -0.5451786932 C2 0.5043514000 1 H1_0 H -0.6661814211 -0.0313772756 -0.2290697329 H 0.0677642000 0 H2_0 H -0.9334720774 -0.0181507500 -0.3100495162 H 0.0677642000 0 H3_0 H -0.7850718358 0.0747422304 -0.2032002304 H 0.0677642000 0 H8_0 H -0.7433212244 0.0020830640 -0.4399505267 H 0.1201610000 0 C3_0 C -0.7356275984 0.5914225186 -0.4680682228 C3 -0.3694294000 2 C7_0 C -0.7615222881 0.5140670044 -0.3315852586 C3 -0.1393062000 2 N2_0 N -0.6943857598 0.1878890825 -0.6153522579 N -0.4826460000 1 N1_0 N -0.7242460287 0.5842074340 -0.5567169756 N 0.6580224000 2 C4_0 C -0.7402700933 0.7001369253 -0.4342317876 C3 -0.0094750000 2 C6_0 C -0.7704298502 0.6218928185 -0.3012306412 C3 -0.1201610000 2 H7_0 H -0.7665403882 0.4446411019 -0.2876359630 H 0.1201610000 0 O0_0 O -0.7193067033 0.6717771505 -0.5990545845 O1 -0.3770620000 2 O1_0 O -0.7206084967 0.4883578088 -0.5914263960 O1 -0.3770620000 2 C5_0 C -0.7582780907 0.7158389922 -0.3518805404 C3 -0.1201610000 2 H4_0 H -0.7284452500 0.7701847246 -0.4752433783 H 0.1201610000 0 H6_0 H -0.7833799398 0.6332400695 -0.2357125710 H 0.1201610000 0 H5_0 H -0.7616149495 0.7996899113 -0.3253022625 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1733 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 22.2730667738 _cell_length_b 3.8863476642 _cell_length_c 13.9348929177 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3940451612 0.1970407256 0.6995644332 S2 -0.0456008000 3 C8_0 C 0.4051247482 0.0500451208 0.8152640586 C3 0.4517458000 2 C11_0 C 0.3180322039 0.1028248620 0.7021179922 C3 0.0995224000 2 N0_0 N 0.4593348165 0.0682183132 0.8634462012 N -0.5066723000 2 C9_0 C 0.3510103682 -0.0616107180 0.8550366970 C3 -0.4854364000 2 C1_0 C 0.2800042857 0.1638350157 0.6156328599 C4 -0.1639421000 3 C10_0 C 0.3018534129 -0.0303357997 0.7895196108 C3 -0.1193350000 2 C2_0 C 0.5150976534 -0.0149296221 0.8286065433 C3 0.4659746000 2 H0_0 H 0.4602147342 0.1559255828 0.9331598731 H 0.3325750000 0 C0_0 C 0.3471635403 -0.2015067562 0.9483671835 C2 0.5043514000 1 H1_0 H 0.3018092201 0.0630475088 0.5508241364 H 0.0677642000 0 H2_0 H 0.2716561299 0.4389951393 0.6036555227 H 0.0677642000 0 H3_0 H 0.2364199407 0.0354591379 0.6232996735 H 0.0677642000 0 H8_0 H 0.2565300463 -0.1152875934 0.8063408652 H 0.1201610000 0 C3_0 C 0.5684420037 0.0584086646 0.8818761813 C3 -0.3694294000 2 C7_0 C 0.5225689447 -0.1793885531 0.7389007272 C3 -0.1393062000 2 N2_0 N 0.3445472480 -0.3202633896 1.0254798974 N -0.4826460000 1 N1_0 N 0.5673031326 0.2422549181 0.9708721783 N 0.6580224000 2 C4_0 C 0.6251726055 -0.0397466872 0.8467166938 C3 -0.0094750000 2 C6_0 C 0.5786651012 -0.2721297934 0.7053841960 C3 -0.1201610000 2 H7_0 H 0.4832946396 -0.2390013218 0.6955838674 H 0.1201610000 0 O0_0 O 0.6156017046 0.3423728862 1.0066956618 O1 -0.3770620000 2 O1_0 O 0.5173774830 0.3041966372 1.0107676456 O1 -0.3770620000 2 C5_0 C 0.6305629016 -0.2061275653 0.7597720619 C3 -0.1201610000 2 H4_0 H 0.6639828818 0.0188377434 0.8910939235 H 0.1201610000 0 H6_0 H 0.5828128319 -0.4039358236 0.6367233444 H 0.1201610000 0 H5_0 H 0.6742216238 -0.2875145580 0.7331696713 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1734 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2670177219 _cell_length_b 9.6154338368 _cell_length_c 15.6552142278 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.6008683744 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3414001270 0.2119542823 -0.0139617027 S2 -0.0456008000 3 C8_0 C -0.1508943168 0.1774026197 -0.0410474205 C3 0.4517458000 2 C11_0 C -0.2695519762 0.3473261344 0.0548858947 C3 0.0995224000 2 N0_0 N -0.1102950029 0.0758488308 -0.0955316947 N -0.5066723000 2 C9_0 C -0.0350366397 0.2699402875 0.0023501720 C3 -0.4854364000 2 C1_0 C -0.3842038138 0.4250409576 0.1027309063 C4 -0.1639421000 3 C10_0 C -0.1047062252 0.3653207696 0.0565811728 C3 -0.1193350000 2 C2_0 C -0.2034059031 -0.0186216319 -0.1467454940 C3 0.4659746000 2 H0_0 H 0.0116778488 0.0694565085 -0.1035755357 H 0.3325750000 0 C0_0 C 0.1306713425 0.2659867831 -0.0087875384 C2 0.5043514000 1 H1_0 H -0.3763367516 0.5372361822 0.0907623825 H 0.0677642000 0 H2_0 H -0.3526633626 0.4078610430 0.1726770346 H 0.0677642000 0 H3_0 H -0.5112032112 0.3918594750 0.0833076413 H 0.0677642000 0 H8_0 H -0.0332052080 0.4442352025 0.0952787680 H 0.1201610000 0 C3_0 C -0.1285199937 -0.1114130996 -0.2012452815 C3 -0.3694294000 2 C7_0 C -0.3743499155 -0.0318160039 -0.1490068903 C3 -0.1393062000 2 N2_0 N 0.2675605569 0.2586702029 -0.0197528408 N -0.4826460000 1 N1_0 N 0.0426199537 -0.1076390672 -0.2075737413 N 0.6580224000 2 C4_0 C -0.2223263765 -0.2118101174 -0.2518115977 C3 -0.0094750000 2 C6_0 C -0.4650284939 -0.1291183016 -0.2008386804 C3 -0.1201610000 2 H7_0 H -0.4374566038 0.0336535575 -0.1079793289 H 0.1201610000 0 O0_0 O 0.0986503275 -0.1868683512 -0.2590577325 O1 -0.3770620000 2 O1_0 O 0.1348947796 -0.0230585097 -0.1605443408 O1 -0.3770620000 2 C5_0 C -0.3889033836 -0.2210719582 -0.2519818403 C3 -0.1201610000 2 H4_0 H -0.1603647697 -0.2811316389 -0.2910993206 H 0.1201610000 0 H6_0 H -0.5969562618 -0.1335686308 -0.2011659822 H 0.1201610000 0 H5_0 H -0.4599869880 -0.2987792214 -0.2917375574 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1735 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 5.4934566084 _cell_length_b 14.9389218793 _cell_length_c 28.8759284449 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8707303967 0.5899093262 0.8577841679 S2 -0.0456008000 3 C8_0 C 0.7529429111 0.6966762073 0.8538084439 C3 0.4517458000 2 C11_0 C 1.0906082496 0.6099968540 0.8157475740 C3 0.0995224000 2 N0_0 N 0.5641379232 0.7332579906 0.8785900552 N -0.5066723000 2 C9_0 C 0.8796878286 0.7457814669 0.8200295781 C3 -0.4854364000 2 C1_0 C 1.2635834794 0.5381391594 0.8019796696 C4 -0.1639421000 3 C10_0 C 1.0718716380 0.6956837422 0.7991708939 C3 -0.1193350000 2 C2_0 C 0.4119032352 0.6988902071 0.9114285465 C3 0.4659746000 2 H0_0 H 0.5209725694 0.7993103050 0.8711051294 H 0.3325750000 0 C0_0 C 0.8099872421 0.8333223883 0.8076751302 C2 0.5043514000 1 H1_0 H 1.1714742319 0.4854504668 0.7820128091 H 0.0677642000 0 H2_0 H 1.3475917624 0.5056092716 0.8320629806 H 0.0677642000 0 H3_0 H 1.4081887596 0.5664092781 0.7802903550 H 0.0677642000 0 H8_0 H 1.1916951949 0.7228145726 0.7726631323 H 0.1201610000 0 C3_0 C 0.2135127415 0.7516452048 0.9290001798 C3 -0.3694294000 2 C7_0 C 0.4364599823 0.6113889817 0.9297465157 C3 -0.1393062000 2 N2_0 N 0.7410733578 0.9049340173 0.7976778998 N -0.4826460000 1 N1_0 N 0.1644707761 0.8410087543 0.9134098947 N 0.6580224000 2 C4_0 C 0.0550743107 0.7171320251 0.9627873008 C3 -0.0094750000 2 C6_0 C 0.2798262058 0.5793102487 0.9632717925 C3 -0.1201610000 2 H7_0 H 0.5799722016 0.5673776460 0.9173809937 H 0.1201610000 0 O0_0 O 0.3134932211 0.8787528305 0.8861627131 O1 -0.3770620000 2 O1_0 O -0.0224996343 0.8802516508 0.9273334600 O1 -0.3770620000 2 C5_0 C 0.0876166899 0.6319726525 0.9803062629 C3 -0.1201610000 2 H4_0 H -0.0920446814 0.7601290905 0.9746264682 H 0.1201610000 0 H6_0 H 0.3087293799 0.5116981992 0.9762950159 H 0.1201610000 0 H5_0 H -0.0328791103 0.6064394939 1.0071471554 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1736 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 41.4178922218 _cell_length_b 7.4635946676 _cell_length_c 3.8363928660 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4127259311 0.2974154707 0.9436383258 S2 -0.0456008000 3 C8_0 C -0.4029272964 0.5103498407 1.0880908465 C3 0.4517458000 2 C11_0 C -0.4529448394 0.3222455703 1.0623060384 C3 0.0995224000 2 N0_0 N -0.3736633299 0.5937410886 1.0387857823 N -0.5066723000 2 C9_0 C -0.4300410037 0.5957680225 1.2281977654 C3 -0.4854364000 2 C1_0 C -0.4765402876 0.1742438544 1.0066205698 C4 -0.1639421000 3 C10_0 C -0.4583490613 0.4867878044 1.2089556659 C3 -0.1193350000 2 C2_0 C -0.3437390652 0.5174773514 0.9941588879 C3 0.4659746000 2 H0_0 H -0.3736604382 0.7299350155 0.9905050653 H 0.3325750000 0 C0_0 C -0.4288038226 0.7668274714 1.3832023564 C2 0.5043514000 1 H1_0 H -0.4679249813 0.0489259725 1.1236563225 H 0.0677642000 0 H2_0 H -0.4804389794 0.1478199150 0.7282686935 H 0.0677642000 0 H3_0 H -0.4998066143 0.2095375153 1.1253044828 H 0.0677642000 0 H8_0 H -0.4817359315 0.5286222536 1.3087441620 H 0.1201610000 0 C3_0 C -0.3176195551 0.6177047565 0.8469034010 C3 -0.3694294000 2 C7_0 C -0.3372376240 0.3389028049 1.0936587674 C3 -0.1393062000 2 N2_0 N -0.4277758874 0.9070623301 1.5200341190 N -0.4826460000 1 N1_0 N -0.3214715255 0.7988774955 0.7281713429 N 0.6580224000 2 C4_0 C -0.2870673803 0.5391053616 0.8039352489 C3 -0.0094750000 2 C6_0 C -0.3069626329 0.2639922490 1.0491920582 C3 -0.1201610000 2 H7_0 H -0.3561334496 0.2598231207 1.2170993870 H 0.1201610000 0 O0_0 O -0.3470371686 0.8829783431 0.8023764299 O1 -0.3770620000 2 O1_0 O -0.2995039849 0.8691121454 0.5510734078 O1 -0.3770620000 2 C5_0 C -0.2816297062 0.3637880753 0.9015079234 C3 -0.1201610000 2 H4_0 H -0.2679583868 0.6205514644 0.6922123970 H 0.1201610000 0 H6_0 H -0.3030317634 0.1271413441 1.1383438857 H 0.1201610000 0 H5_0 H -0.2577030636 0.3062324640 0.8669704596 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1737 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.8336683710 _cell_length_b 16.3782239433 _cell_length_c 14.1213265190 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.8583570244 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4110913029 0.3395005930 0.0373417564 S2 -0.0456008000 3 C8_0 C -0.3552043624 0.4348439439 0.0483031781 C3 0.4517458000 2 C11_0 C -0.5703529219 0.3686595232 0.1111717131 C3 0.0995224000 2 N0_0 N -0.2283767923 0.4578925261 -0.0010928537 N -0.5066723000 2 C9_0 C -0.4579196977 0.4873214659 0.1074245115 C3 -0.4854364000 2 C1_0 C -0.6746248300 0.3093916991 0.1310785632 C4 -0.1639421000 3 C10_0 C -0.5793544516 0.4484900621 0.1425133837 C3 -0.1193350000 2 C2_0 C -0.1214944872 0.4099412777 -0.0318905499 C3 0.4659746000 2 H0_0 H -0.2055934915 0.5176403535 -0.0263109563 H 0.3325750000 0 C0_0 C -0.4410243688 0.5687569380 0.1307864342 C2 0.5043514000 1 H1_0 H -0.6566661759 0.2498389966 0.1571453056 H 0.0677642000 0 H2_0 H -0.6823466049 0.2992525685 0.0573166297 H 0.0677642000 0 H3_0 H -0.7663930611 0.3332721832 0.1931759916 H 0.0677642000 0 H8_0 H -0.6705129012 0.4784786632 0.1915119980 H 0.1201610000 0 C3_0 C 0.0036956956 0.4406356649 -0.1026328803 C3 -0.3694294000 2 C7_0 C -0.1289325616 0.3287514600 0.0041737617 C3 -0.1393062000 2 N2_0 N -0.4256914411 0.6361203556 0.1503050256 N -0.4826460000 1 N1_0 N 0.0238522362 0.5207562468 -0.1483790674 N 0.6580224000 2 C4_0 C 0.1128212765 0.3913241549 -0.1336137398 C3 -0.0094750000 2 C6_0 C -0.0206550191 0.2808089233 -0.0290080598 C3 -0.1201610000 2 H7_0 H -0.2217880044 0.3031120779 0.0593107503 H 0.1201610000 0 O0_0 O -0.0692733672 0.5702103647 -0.1161405470 O1 -0.3770620000 2 O1_0 O 0.1330550963 0.5400811526 -0.2197548288 O1 -0.3770620000 2 C5_0 C 0.1016031286 0.3118823869 -0.0978720082 C3 -0.1201610000 2 H4_0 H 0.2058270528 0.4175547398 -0.1867307584 H 0.1201610000 0 H6_0 H -0.0308629034 0.2178882305 -0.0013801072 H 0.1201610000 0 H5_0 H 0.1865751768 0.2740412361 -0.1234558703 H 0.1201610000 0 O0_1 O -0.4883671035 0.1393151493 0.0785992158 O1 -0.3770620000 2 N1_1 N -0.3945456309 0.0931193208 0.0500138804 N 0.6580224000 2 O1_1 O -0.2805534826 0.1192117422 -0.0014378355 O1 -0.3770620000 2 C3_1 C -0.4156959339 0.0076467301 0.0765130720 C3 -0.3694294000 2 C2_1 C -0.3144918946 -0.0512877466 0.0342492853 C3 0.4659746000 2 C4_1 C -0.5422723135 -0.0163328575 0.1458693692 C3 -0.0094750000 2 N0_1 N -0.1922576853 -0.0292142401 -0.0396290642 N -0.5066723000 2 C7_1 C -0.3471731179 -0.1321228205 0.0721025463 C3 -0.1393062000 2 C5_1 C -0.5712617198 -0.0965881556 0.1784179286 C3 -0.1201610000 2 H4_1 H -0.6160102479 0.0304903532 0.1732150778 H 0.1201610000 0 C8_1 C -0.0884173164 -0.0771183653 -0.1018584138 C3 0.4517458000 2 H0_1 H -0.1820009837 0.0333762451 -0.0491827799 H 0.3325750000 0 C6_1 C -0.4718760776 -0.1543074092 0.1425520784 C3 -0.1201610000 2 H7_1 H -0.2717652169 -0.1776920044 0.0475006731 H 0.1201610000 0 H5_1 H -0.6700705528 -0.1137415552 0.2318315375 H 0.1201610000 0 S0_1 S -0.0927942372 -0.1782543139 -0.1348060557 S2 -0.0456008000 3 C9_1 C 0.0378861061 -0.0480846032 -0.1553710612 C3 -0.4854364000 2 H6_1 H -0.4907545198 -0.2176218798 0.1695166795 H 0.1201610000 0 C11_1 C 0.0719355286 -0.1829858696 -0.2178026911 C3 0.0995224000 2 C0_1 C 0.0690418059 0.0329760533 -0.1439100221 C2 0.5043514000 1 C10_1 C 0.1274483786 -0.1091898554 -0.2204785765 C3 -0.1193350000 2 C1_1 C 0.1328127454 -0.2612122081 -0.2712474460 C4 -0.1639421000 3 N2_1 N 0.0930280159 0.1006432313 -0.1331179903 N -0.4826460000 1 H8_1 H 0.2301716390 -0.0988555896 -0.2667945493 H 0.1201610000 0 H1_1 H 0.2354900424 -0.2516998885 -0.3243342522 H 0.0677642000 0 H2_1 H 0.0910675009 -0.2855143447 -0.3203315903 H 0.0677642000 0 H3_1 H 0.1210663715 -0.3089912941 -0.2127589059 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1738 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.2272017037 _cell_length_b 17.0887136556 _cell_length_c 9.8389741735 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0296015987 0.9082119541 0.1067431399 S2 -0.0456008000 3 C8_0 C -0.0684092493 0.8252061565 0.0105123304 C3 0.4517458000 2 C11_0 C -0.1042228435 0.9707837355 -0.0211363422 C3 0.0995224000 2 N0_0 N -0.0441936762 0.7487479421 0.0489286687 N -0.5066723000 2 C9_0 C -0.1364107759 0.8464419687 -0.1178437326 C3 -0.4854364000 2 C1_0 C -0.1043273739 1.0570044152 0.0030301386 C4 -0.1639421000 3 C10_0 C -0.1565680600 0.9291424495 -0.1336339040 C3 -0.1193350000 2 C2_0 C 0.0016219130 0.7159563974 0.1715996843 C3 0.4659746000 2 H0_0 H -0.0748664854 0.7063091378 -0.0231006382 H 0.3325750000 0 C0_0 C -0.1836780777 0.7891625924 -0.2150234914 C2 0.5043514000 1 H1_0 H 0.0364874083 1.0814813487 -0.0010731222 H 0.0677642000 0 H2_0 H -0.1644950413 1.0726379577 0.1019561981 H 0.0677642000 0 H3_0 H -0.1885176771 1.0857032701 -0.0751539207 H 0.0677642000 0 H8_0 H -0.2136556501 0.9559827942 -0.2248812762 H 0.1201610000 0 C3_0 C -0.0036786834 0.6326707932 0.1897602846 C3 -0.3694294000 2 C7_0 C 0.0534628086 0.7608862430 0.2857415077 C3 -0.1393062000 2 N2_0 N -0.2213916122 0.7384722378 -0.2902163536 N -0.4826460000 1 N1_0 N -0.0563380255 0.5801843969 0.0829504232 N 0.6580224000 2 C4_0 C 0.0410067666 0.5987882521 0.3159768388 C3 -0.0094750000 2 C6_0 C 0.0949587568 0.7267594952 0.4093756829 C3 -0.1201610000 2 H7_0 H 0.0605758619 0.8241288125 0.2774701463 H 0.1201610000 0 O0_0 O -0.0913363567 0.6069936141 -0.0343460575 O1 -0.3770620000 2 O1_0 O -0.0685107902 0.5088647616 0.1080060190 O1 -0.3770620000 2 C5_0 C 0.0888301012 0.6451788380 0.4254171860 C3 -0.1201610000 2 H4_0 H 0.0375854484 0.5353038764 0.3251704005 H 0.1201610000 0 H6_0 H 0.1338692095 0.7632907191 0.4955963692 H 0.1201610000 0 H5_0 H 0.1192935377 0.6182716120 0.5229858044 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1739 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.1696945812 _cell_length_b 16.4619052410 _cell_length_c 12.5181184049 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.8308570710 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7208184741 0.0847599935 -0.8125268080 S2 -0.0456008000 3 C8_0 C -0.7367178228 0.1849518681 -0.7814536228 C3 0.4517458000 2 C11_0 C -0.6382777007 0.1099531125 -0.8830772874 C3 0.0995224000 2 N0_0 N -0.7962374129 0.2138132786 -0.7238899074 N -0.5066723000 2 C9_0 C -0.6793329667 0.2360941883 -0.8255181109 C3 -0.4854364000 2 C1_0 C -0.5927230499 0.0453439238 -0.9323871011 C4 -0.1639421000 3 C10_0 C -0.6246865453 0.1922526090 -0.8830660212 C3 -0.1193350000 2 C2_0 C -0.8428163807 0.1748181779 -0.6603059081 C3 0.4659746000 2 H0_0 H -0.8036768190 0.2763415426 -0.7204661431 H 0.3325750000 0 C0_0 C -0.6734438719 0.3209978266 -0.8091987719 C2 0.5043514000 1 H1_0 H -0.5496957304 -0.0034057086 -0.8667842067 H 0.0677642000 0 H2_0 H -0.5315272704 0.0722068960 -0.9586384577 H 0.0677642000 0 H3_0 H -0.6615281892 0.0165859743 -1.0128007489 H 0.0677642000 0 H8_0 H -0.5753978976 0.2212970605 -0.9218995739 H 0.1201610000 0 C3_0 C -0.8900169523 0.2206610909 -0.5963444294 C3 -0.3694294000 2 C7_0 C -0.8465211625 0.0894198286 -0.6522836543 C3 -0.1393062000 2 N2_0 N -0.6678066329 0.3913363033 -0.7930396354 N -0.4826460000 1 N1_0 N -0.8963109776 0.3078294727 -0.5995087864 N 0.6580224000 2 C4_0 C -0.9319980342 0.1813623276 -0.5253007490 C3 -0.0094750000 2 C6_0 C -0.8897626799 0.0521568821 -0.5831107563 C3 -0.1201610000 2 H7_0 H -0.8159998916 0.0503669348 -0.7012311017 H 0.1201610000 0 O0_0 O -0.8615416595 0.3466788214 -0.6635399006 O1 -0.3770620000 2 O1_0 O -0.9361660984 0.3432825939 -0.5393646809 O1 -0.3770620000 2 C5_0 C -0.9314098202 0.0978045556 -0.5171554120 C3 -0.1201610000 2 H4_0 H -0.9638776481 0.2193771732 -0.4765456486 H 0.1201610000 0 H6_0 H -0.8903348856 -0.0140271968 -0.5814253582 H 0.1201610000 0 H5_0 H -0.9609979581 0.0685620062 -0.4587993447 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1740 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 33.5033664767 _cell_length_b 36.1069684774 _cell_length_c 3.9216488599 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2125801547 -0.1014891744 -0.9739635060 S2 -0.0456008000 3 C8_0 C 0.1630298387 -0.0921088164 -1.0700398217 C3 0.4517458000 2 C11_0 C 0.2101065619 -0.1461265013 -1.1396832373 C3 0.0995224000 2 N0_0 N 0.1422054064 -0.0609568857 -0.9718137380 N -0.5066723000 2 C9_0 C 0.1455759562 -0.1228963694 -1.2270211810 C3 -0.4854364000 2 C1_0 C 0.2458909038 -0.1706085441 -1.1467436357 C4 -0.1639421000 3 C10_0 C 0.1726654798 -0.1532947786 -1.2619689447 C3 -0.1193350000 2 C2_0 C 0.1564990159 -0.0261755122 -0.9005156268 C3 0.4659746000 2 H0_0 H 0.1122131829 -0.0636394111 -0.9154786986 H 0.3325750000 0 C0_0 C 0.1058834806 -0.1233356867 -1.3474890085 C2 0.5043514000 1 H1_0 H 0.2574477619 -0.1764062289 -0.8906511570 H 0.0677642000 0 H2_0 H 0.2705073777 -0.1581025740 -1.2921605059 H 0.0677642000 0 H3_0 H 0.2379256652 -0.1970795453 -1.2661573425 H 0.0677642000 0 H8_0 H 0.1650094477 -0.1794602562 -1.3826673704 H 0.1201610000 0 C3_0 C 0.1326915316 0.0007753769 -0.7269253247 C3 -0.3694294000 2 C7_0 C 0.1951140924 -0.0149139014 -1.0006115472 C3 -0.1393062000 2 N2_0 N 0.0732762472 -0.1241475682 -1.4552017205 N -0.4826460000 1 N1_0 N 0.0927161242 -0.0071188346 -0.6124712976 N 0.6580224000 2 C4_0 C 0.1478707614 0.0361398799 -0.6554525708 C3 -0.0094750000 2 C6_0 C 0.2091227231 0.0204116838 -0.9344916029 C3 -0.1201610000 2 H7_0 H 0.2134050655 -0.0340953873 -1.1464122184 H 0.1201610000 0 O0_0 O 0.0753701161 0.0155652635 -0.4242507604 O1 -0.3770620000 2 O1_0 O 0.0765061769 -0.0369887160 -0.7042394332 O1 -0.3770620000 2 C5_0 C 0.1858732400 0.0462304188 -0.7558009276 C3 -0.1201610000 2 H4_0 H 0.1286895142 0.0554615088 -0.5206289244 H 0.1201610000 0 H6_0 H 0.2384962824 0.0281841416 -1.0302804578 H 0.1201610000 0 H5_0 H 0.1969368903 0.0739267976 -0.7011550607 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1741 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.9497955845 _cell_length_b 8.7483218963 _cell_length_c 20.6422318417 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.1554649114 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0550930357 0.3006754841 -0.5482445877 S2 -0.0456008000 3 C8_0 C -0.1390044508 0.1576602595 -0.5678314115 C3 0.4517458000 2 C11_0 C -0.0612686566 0.3633551781 -0.6285706695 C3 0.0995224000 2 N0_0 N -0.1768048550 0.0613393134 -0.5251275405 N -0.5066723000 2 C9_0 C -0.1685596007 0.1574795137 -0.6354037852 C3 -0.4854364000 2 C1_0 C 0.0000130805 0.4927213579 -0.6460586785 C4 -0.1639421000 3 C10_0 C -0.1248916939 0.2766921528 -0.6688554240 C3 -0.1193350000 2 C2_0 C -0.1519140628 0.0364200820 -0.4596118926 C3 0.4659746000 2 H0_0 H -0.2373893111 -0.0013188920 -0.5430326703 H 0.3325750000 0 C0_0 C -0.2307344255 0.0462780395 -0.6668300990 C2 0.5043514000 1 H1_0 H 0.0095711734 0.5797838152 -0.6075922611 H 0.0677642000 0 H2_0 H -0.0345978556 0.5470454482 -0.6909444082 H 0.0677642000 0 H3_0 H 0.0720204458 0.4532753012 -0.6550074636 H 0.0677642000 0 H8_0 H -0.1420381437 0.2992031606 -0.7208792925 H 0.1201610000 0 C3_0 C -0.2124644309 -0.0549124985 -0.4235509076 C3 -0.3694294000 2 C7_0 C -0.0668110306 0.0964006130 -0.4244124416 C3 -0.1393062000 2 N2_0 N -0.2801713784 -0.0487292032 -0.6934010947 N -0.4826460000 1 N1_0 N -0.2987664775 -0.1274394200 -0.4536967342 N 0.6580224000 2 C4_0 C -0.1885899850 -0.0786347940 -0.3561803393 C3 -0.0094750000 2 C6_0 C -0.0446359718 0.0713453741 -0.3580150390 C3 -0.1201610000 2 H7_0 H -0.0154300346 0.1596339365 -0.4496607936 H 0.1201610000 0 O0_0 O -0.3223497969 -0.1130454308 -0.5148616439 O1 -0.3770620000 2 O1_0 O -0.3490746931 -0.2041289669 -0.4197871381 O1 -0.3770620000 2 C5_0 C -0.1058371352 -0.0153196301 -0.3232037222 C3 -0.1201610000 2 H4_0 H -0.2365994546 -0.1496764746 -0.3313928767 H 0.1201610000 0 H6_0 H 0.0223385145 0.1193125416 -0.3333154739 H 0.1201610000 0 H5_0 H -0.0881627862 -0.0348438256 -0.2710044249 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1742 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.0438760368 _cell_length_b 4.1662221349 _cell_length_c 15.4212087214 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.9531832563 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2618489337 1.3374662377 -0.1336409529 S2 -0.0456008000 3 C8_0 C 0.2906582999 1.2081465664 -0.0206382613 C3 0.4517458000 2 C11_0 C 0.1863902486 1.5173671350 -0.1244736796 C3 0.0995224000 2 N0_0 N 0.3499444808 1.0278898679 0.0232886839 N -0.5066723000 2 C9_0 C 0.2434468809 1.3101945446 0.0233242309 C3 -0.4854364000 2 C1_0 C 0.1332792946 1.6670655632 -0.2071956177 C4 -0.1639421000 3 C10_0 C 0.1845657462 1.4850471496 -0.0369494780 C3 -0.1193350000 2 C2_0 C 0.4017377330 0.9037915354 -0.0063068015 C3 0.4659746000 2 H0_0 H 0.3572648048 0.9583057331 0.0905045213 H 0.3325750000 0 C0_0 C 0.2527143740 1.2340562631 0.1156620808 C2 0.5043514000 1 H1_0 H 0.1027672020 1.4836311098 -0.2560764213 H 0.0677642000 0 H2_0 H 0.1588150698 1.8228467629 -0.2440959730 H 0.0677642000 0 H3_0 H 0.0954036031 1.8112118768 -0.1866523456 H 0.0677642000 0 H8_0 H 0.1421736762 1.5798230031 -0.0152843229 H 0.1201610000 0 C3_0 C 0.4564153448 0.7039950084 0.0540495878 C3 -0.3694294000 2 C7_0 C 0.4048932666 0.9604113630 -0.0952031478 C3 -0.1393062000 2 N2_0 N 0.2606561414 1.1648440147 0.1921704174 N -0.4826460000 1 N1_0 N 0.4557458126 0.5996926653 0.1423598729 N 0.6580224000 2 C4_0 C 0.5122193261 0.5891359156 0.0267501499 C3 -0.0094750000 2 C6_0 C 0.4594841140 0.8404692890 -0.1213299258 C3 -0.1201610000 2 H7_0 H 0.3639163094 1.1006298641 -0.1453611772 H 0.1201610000 0 O0_0 O 0.4101919046 0.7141401177 0.1740677728 O1 -0.3770620000 2 O1_0 O 0.4995203864 0.3930415471 0.1860180361 O1 -0.3770620000 2 C5_0 C 0.5144241749 0.6584682071 -0.0597414012 C3 -0.1201610000 2 H4_0 H 0.5525020935 0.4413304899 0.0756052871 H 0.1201610000 0 H6_0 H 0.4592897990 0.8882071643 -0.1908654193 H 0.1201610000 0 H5_0 H 0.5576351130 0.5687503255 -0.0806543069 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1743 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.1147456027 _cell_length_b 8.1538692796 _cell_length_c 14.6341324289 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.9630971344 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6390988563 0.3648694787 0.1504380104 S2 -0.0456008000 3 C8_0 C -0.5952261352 0.1606596699 0.1451989239 C3 0.4517458000 2 C11_0 C -0.7912816117 0.3194142297 0.1899640990 C3 0.0995224000 2 N0_0 N -0.4812116135 0.0974127014 0.1161265532 N -0.5066723000 2 C9_0 C -0.6957949032 0.0609854607 0.1746521628 C3 -0.4854364000 2 C1_0 C -0.8867741488 0.4513486248 0.2089804366 C4 -0.1639421000 3 C10_0 C -0.8061619105 0.1538061113 0.1995432432 C3 -0.1193350000 2 C2_0 C -0.3703490966 0.1708446080 0.0886564631 C3 0.4659746000 2 H0_0 H -0.4720974322 -0.0292013988 0.1167858081 H 0.3325750000 0 C0_0 C -0.6857528191 -0.1111240389 0.1785933439 C2 0.5043514000 1 H1_0 H -0.9219330866 0.5207641480 0.1467771498 H 0.0677642000 0 H2_0 H -0.8421160906 0.5413876208 0.2587242264 H 0.0677642000 0 H3_0 H -0.9729334679 0.3947856808 0.2363271805 H 0.0677642000 0 H8_0 H -0.8935526282 0.0983928145 0.2241284749 H 0.1201610000 0 C3_0 C -0.2599788258 0.0727312312 0.0667438708 C3 -0.3694294000 2 C7_0 C -0.3554928736 0.3427886665 0.0819618191 C3 -0.1393062000 2 N2_0 N -0.6748250475 -0.2541095998 0.1813582693 N -0.4826460000 1 N1_0 N -0.2602599361 -0.1030257081 0.0701534277 N 0.6580224000 2 C4_0 C -0.1434549435 0.1469426992 0.0419748732 C3 -0.0094750000 2 C6_0 C -0.2399426204 0.4131161447 0.0573560743 C3 -0.1201610000 2 H7_0 H -0.4355711324 0.4239613973 0.0971681267 H 0.1201610000 0 O0_0 O -0.3636820080 -0.1775957673 0.0898555515 O1 -0.3770620000 2 O1_0 O -0.1584549460 -0.1799455127 0.0537415511 O1 -0.3770620000 2 C5_0 C -0.1325501870 0.3149990084 0.0370890605 C3 -0.1201610000 2 H4_0 H -0.0621681978 0.0678991664 0.0271693910 H 0.1201610000 0 H6_0 H -0.2331699378 0.5464222705 0.0544980767 H 0.1201610000 0 H5_0 H -0.0411010312 0.3688846876 0.0176234386 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1744 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.4903382561 _cell_length_b 3.9009097131 _cell_length_c 15.7887001767 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.1414970643 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3880623479 0.5478874387 0.7352454037 S2 -0.0456008000 3 C8_0 C -0.4014619426 0.3875205032 0.6453961955 C3 0.4517458000 2 C11_0 C -0.3024983045 0.4413955728 0.6647648291 C3 0.0995224000 2 N0_0 N -0.4602069208 0.3960553134 0.6464243003 N -0.5066723000 2 C9_0 C -0.3412589398 0.2472972236 0.5645517106 C3 -0.4854364000 2 C1_0 C -0.2579410643 0.5305585097 0.7015876870 C4 -0.1639421000 3 C10_0 C -0.2857458635 0.2807124057 0.5771271328 C3 -0.1193350000 2 C2_0 C -0.5236528493 0.5166052806 0.7158342901 C3 0.4659746000 2 H0_0 H -0.4570895071 0.3101278440 0.5818266469 H 0.3325750000 0 C0_0 C -0.3380915966 0.0925912677 0.4815008642 C2 0.5043514000 1 H1_0 H -0.2765734872 0.4149416071 0.7756902976 H 0.0677642000 0 H2_0 H -0.2559748107 0.8087480491 0.7101149850 H 0.0677642000 0 H3_0 H -0.2063110289 0.4398516925 0.6470158693 H 0.0677642000 0 H8_0 H -0.2350945590 0.1852573204 0.5226803357 H 0.1201610000 0 C3_0 C -0.5742999021 0.5299357660 0.6915327991 C3 -0.3694294000 2 C7_0 C -0.5431416268 0.6326215681 0.8128331303 C3 -0.1393062000 2 N2_0 N -0.3374146835 -0.0376576086 0.4140891330 N -0.4826460000 1 N1_0 N -0.5616540266 0.4231388174 0.5956955998 N 0.6580224000 2 C4_0 C -0.6398450810 0.6495163145 0.7620851168 C3 -0.0094750000 2 C6_0 C -0.6078039533 0.7546406907 0.8806108298 C3 -0.1201610000 2 H7_0 H -0.5077399364 0.6209994439 0.8369896844 H 0.1201610000 0 O0_0 O -0.5063904988 0.2749118183 0.5332618481 O1 -0.3770620000 2 O1_0 O -0.6056657270 0.4773252531 0.5761818678 O1 -0.3770620000 2 C5_0 C -0.6569216142 0.7628547035 0.8558804152 C3 -0.1201610000 2 H4_0 H -0.6766993353 0.6474922860 0.7407852296 H 0.1201610000 0 H6_0 H -0.6199405941 0.8373847510 0.9545548938 H 0.1201610000 0 H5_0 H -0.7080624173 0.8542055265 0.9096308658 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1745 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 7.2528589274 _cell_length_b 3.9412798094 _cell_length_c 42.6077472902 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.9446098334 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3729760346 0.8669962465 0.6579980843 S2 -0.0456008000 3 C8_0 C -0.5954709914 0.7154494354 0.6476246021 C3 0.4517458000 2 C11_0 C -0.3688998909 0.7370438489 0.6970619000 C3 0.0995224000 2 N0_0 N -0.7004430892 0.7406972074 0.6187353897 N -0.5066723000 2 C9_0 C -0.6619537628 0.5604888358 0.6737283077 C3 -0.4854364000 2 C1_0 C -0.2035279579 0.8039602967 0.7206154471 C4 -0.1639421000 3 C10_0 C -0.5310778614 0.5769009864 0.7015318622 C3 -0.1193350000 2 C2_0 C -0.6644600943 0.8804459473 0.5906276275 C3 0.4659746000 2 H0_0 H -0.8340566869 0.6422045399 0.6169481035 H 0.3325750000 0 C0_0 C -0.8365971183 0.4016837216 0.6721289374 C2 0.5043514000 1 H1_0 H -0.0796759500 0.6737749589 0.7141288135 H 0.0677642000 0 H2_0 H -0.2309742059 0.7149490910 0.7440167134 H 0.0677642000 0 H3_0 H -0.1701134106 1.0755811783 0.7222988197 H 0.0677642000 0 H8_0 H -0.5578858359 0.4671152614 0.7239514018 H 0.1201610000 0 C3_0 C -0.8044137292 0.8746215035 0.5637367283 C3 -0.3694294000 2 C7_0 C -0.4931279721 1.0337117919 0.5862750849 C3 -0.1393062000 2 N2_0 N -0.9809389206 0.2650773688 0.6705756389 N -0.4826460000 1 N1_0 N -0.9818584669 0.7148181270 0.5642821853 N 0.6580224000 2 C4_0 C -0.7703121074 1.0202227113 0.5349046739 C3 -0.0094750000 2 C6_0 C -0.4626702076 1.1769507130 0.5576710543 C3 -0.1201610000 2 H7_0 H -0.3806133993 1.0409963280 0.6055852901 H 0.1201610000 0 O0_0 O -1.0215299258 0.5808482564 0.5897242880 O1 -0.3770620000 2 O1_0 O -1.0937211962 0.7059507820 0.5396433523 O1 -0.3770620000 2 C5_0 C -0.6022037401 1.1723946617 0.5317624440 C3 -0.1201610000 2 H4_0 H -0.8791035645 1.0103120288 0.5150706488 H 0.1201610000 0 H6_0 H -0.3290439298 1.2960707483 0.5555918146 H 0.1201610000 0 H5_0 H -0.5796156700 1.2847922499 0.5092304427 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1746 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 12.9089479092 _cell_length_b 12.1051556843 _cell_length_c 16.5427082918 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.1572657127 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1384380983 0.3237143346 -0.8303208040 S2 -0.0456008000 3 C8_0 C 0.1183897401 0.2625538094 -0.9189562227 C3 0.4517458000 2 C11_0 C 0.1227900978 0.4566025560 -0.8646003490 C3 0.0995224000 2 N0_0 N 0.1205006319 0.1521844963 -0.9373755766 N -0.5066723000 2 C9_0 C 0.1017643003 0.3445877728 -0.9740463043 C3 -0.4854364000 2 C1_0 C 0.1326247356 0.5540825197 -0.8120284879 C4 -0.1639421000 3 C10_0 C 0.1042829974 0.4538842152 -0.9419528542 C3 -0.1193350000 2 C2_0 C 0.1306053507 0.0599400114 -0.8922103250 C3 0.4659746000 2 H0_0 H 0.1132860321 0.1308876232 -0.9962555425 H 0.3325750000 0 C0_0 C 0.0867622588 0.3199607433 -1.0531204577 C2 0.5043514000 1 H1_0 H 0.1089830616 0.5347887287 -0.7443493098 H 0.0677642000 0 H2_0 H 0.0798278988 0.6206430747 -0.8218095052 H 0.0677642000 0 H3_0 H 0.2161522317 0.5853058426 -0.8291713670 H 0.0677642000 0 H8_0 H 0.0930324618 0.5276942096 -0.9759838391 H 0.1201610000 0 C3_0 C 0.1360797882 -0.0476592210 -0.9299028619 C3 -0.3694294000 2 C7_0 C 0.1354549369 0.0638594882 -0.8081234203 C3 -0.1393062000 2 N2_0 N 0.0757364260 0.2991107019 -1.1193271842 N -0.4826460000 1 N1_0 N 0.1288713821 -0.0643436796 -1.0137011507 N 0.6580224000 2 C4_0 C 0.1478113550 -0.1429927541 -0.8848325722 C3 -0.0094750000 2 C6_0 C 0.1443935308 -0.0313790927 -0.7642755509 C3 -0.1201610000 2 H7_0 H 0.1291798264 0.1426500305 -0.7755452420 H 0.1201610000 0 O0_0 O 0.1145391659 0.0186500995 -1.0563727719 O1 -0.3770620000 2 O1_0 O 0.1365787816 -0.1593194051 -1.0440257471 O1 -0.3770620000 2 C5_0 C 0.1518216957 -0.1356540779 -0.8025640183 C3 -0.1201610000 2 H4_0 H 0.1520015180 -0.2220278824 -0.9167360105 H 0.1201610000 0 H6_0 H 0.1434487500 -0.0246201010 -0.6983562086 H 0.1201610000 0 H5_0 H 0.1573294471 -0.2095115350 -0.7665336785 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1747 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 17.5244647120 _cell_length_b 8.3167058306 _cell_length_c 22.8332751425 _cell_angle_alpha 90.0000000000 _cell_angle_beta 48.8422042715 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3497152241 0.9682201029 0.3605512261 S2 -0.0456008000 3 C8_0 C -1.3702183942 0.7929690683 0.4095520943 C3 0.4517458000 2 C11_0 C -1.3435771417 0.8686899850 0.2907144127 C3 0.0995224000 2 N0_0 N -1.3824527391 0.7769955449 0.4749808783 N -0.5066723000 2 C9_0 C -1.3718074129 0.6610078432 0.3718993269 C3 -0.4854364000 2 C1_0 C -1.3220792004 0.9617273968 0.2254494014 C4 -0.1639421000 3 C10_0 C -1.3573377079 0.7067444773 0.3048807992 C3 -0.1193350000 2 C2_0 C -1.3879640219 0.8868244082 0.5221849998 C3 0.4659746000 2 H0_0 H -1.3935381387 0.6610521571 0.4959701217 H 0.3325750000 0 C0_0 C -1.3821735254 0.5017738688 0.3972026620 C2 0.5043514000 1 H1_0 H -1.3449248182 0.8919472057 0.1984478822 H 0.0677642000 0 H2_0 H -1.2408654788 0.9894682682 0.1808275263 H 0.0677642000 0 H3_0 H -1.3637588249 1.0761174258 0.2452634321 H 0.0677642000 0 H8_0 H -1.3580330859 0.6207559422 0.2692992076 H 0.1201610000 0 C3_0 C -1.4110912102 0.8346913643 0.5923840095 C3 -0.3694294000 2 C7_0 C -1.3740262623 1.0538054766 0.5067762559 C3 -0.1393062000 2 N2_0 N -1.3881586804 0.3703952350 0.4184303716 N -0.4826460000 1 N1_0 N -1.4319037188 0.6703659116 0.6168841226 N 0.6580224000 2 C4_0 C -1.4171614096 0.9459924681 0.6418067931 C3 -0.0094750000 2 C6_0 C -1.3807019021 1.1609344012 0.5562886266 C3 -0.1201610000 2 H7_0 H -1.3587031843 1.1027190753 0.4557750137 H 0.1201610000 0 O0_0 O -1.4676761534 0.6356749277 0.6841425760 O1 -0.3770620000 2 O1_0 O -1.4135207694 0.5621491442 0.5699735961 O1 -0.3770620000 2 C5_0 C -1.4013811573 1.1077981252 0.6239825109 C3 -0.1201610000 2 H4_0 H -1.4360418491 0.9011564473 0.6947377399 H 0.1201610000 0 H6_0 H -1.3716522293 1.2888545982 0.5428714241 H 0.1201610000 0 H5_0 H -1.4077357410 1.1929273968 0.6632453765 H 0.1201610000 0 H6_1 H -1.1202970905 1.1018237361 0.2053647216 H 0.1201610000 0 C6_1 C -1.1167392916 1.2289086785 0.1922994236 C3 -0.1201610000 2 C5_1 C -1.1020866479 1.2760495726 0.1263765228 C3 -0.1201610000 2 C7_1 C -1.1247183592 1.3412513567 0.2406399056 C3 -0.1393062000 2 C4_1 C -1.0965882165 1.4376308646 0.1104661217 C3 -0.0094750000 2 H5_1 H -1.0933314622 1.1863784372 0.0876191209 H 0.1201610000 0 C2_1 C -1.1169910699 1.5078152211 0.2254808973 C3 0.4659746000 2 H7_1 H -1.1353543866 1.2960985903 0.2902311204 H 0.1201610000 0 C3_1 C -1.1032953111 1.5543710049 0.1584205916 C3 -0.3694294000 2 H4_1 H -1.0858540519 1.4796501542 0.0603809125 H 0.1201610000 0 N0_1 N -1.1216576226 1.6215100871 0.2710124596 N -0.5066723000 2 N1_1 N -1.0945669720 1.7182907151 0.1360916000 N 0.6580224000 2 C8_1 C -1.1319537346 1.6092315308 0.3357585269 C3 0.4517458000 2 H0_1 H -1.1125052100 1.7362218360 0.2494881771 H 0.3325750000 0 O0_1 O -1.0864720219 1.7515942027 0.0787322193 O1 -0.3770620000 2 O1_1 O -1.0944137810 1.8282454813 0.1745430281 O1 -0.3770620000 2 S0_1 S -1.1440824851 1.4356237679 0.3826999033 S2 -0.0456008000 3 C9_1 C -1.1336448825 1.7439685873 0.3737366085 C3 -0.4854364000 2 C11_1 C -1.1510962487 1.5399192738 0.4519808808 C3 0.0995224000 2 C0_1 C -1.1239152195 1.9022561915 0.3478521793 C2 0.5043514000 1 C10_1 C -1.1446387648 1.7021209077 0.4395907920 C3 -0.1193350000 2 C1_1 C -1.1608421460 1.4510384546 0.5133292432 C4 -0.1639421000 3 N2_1 N -1.1159320776 2.0332435140 0.3255262905 N -0.4826460000 1 H8_1 H -1.1459113192 1.7901811807 0.4754716096 H 0.1201610000 0 H1_1 H -1.1544778157 1.5362986098 0.5465911701 H 0.0677642000 0 H2_1 H -1.1002599248 1.3613229993 0.4877794756 H 0.0677642000 0 H3_1 H -1.2339470386 1.3881165363 0.5537636364 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1748 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.7543177239 _cell_length_b 7.8019463864 _cell_length_c 16.1920138849 _cell_angle_alpha 90.0000000000 _cell_angle_beta 122.3237492691 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2987113056 0.4931526069 0.0624889994 S2 -0.0456008000 3 C8_0 C -0.3122315735 0.5614483914 -0.0479039781 C3 0.4517458000 2 C11_0 C -0.3805814290 0.5607578213 0.0332011128 C3 0.0995224000 2 N0_0 N -0.2668980395 0.5473183099 -0.0789011507 N -0.5066723000 2 C9_0 C -0.3785360585 0.6355473120 -0.1050086175 C3 -0.4854364000 2 C1_0 C -0.4033663987 0.5351506772 0.1031176547 C4 -0.1639421000 3 C10_0 C -0.4165378809 0.6331758809 -0.0577559353 C3 -0.1193350000 2 C2_0 C -0.1996717793 0.4898747641 -0.0333429591 C3 0.4659746000 2 H0_0 H -0.2840750744 0.5916946776 -0.1486740322 H 0.3325750000 0 C0_0 C -0.4038303318 0.7094065015 -0.1974711404 C2 0.5043514000 1 H1_0 H -0.3688840935 0.5998116499 0.1732782102 H 0.0677642000 0 H2_0 H -0.4047358031 0.3990812347 0.1192890607 H 0.0677642000 0 H3_0 H -0.4558774206 0.5877257379 0.0713986350 H 0.0677642000 0 H8_0 H -0.4687385107 0.6861006003 -0.0915771771 H 0.1201610000 0 C3_0 C -0.1629880755 0.4968818327 -0.0829418535 C3 -0.3694294000 2 C7_0 C -0.1624952361 0.4247048970 0.0630945135 C3 -0.1393062000 2 N2_0 N -0.4249821968 0.7723274802 -0.2740634407 N -0.4826460000 1 N1_0 N -0.1923981021 0.5716978064 -0.1781058191 N 0.6580224000 2 C4_0 C -0.0942749450 0.4371218233 -0.0378600178 C3 -0.0094750000 2 C6_0 C -0.0943434069 0.3699282459 0.1068449696 C3 -0.1201610000 2 H7_0 H -0.1864216967 0.4195210247 0.1059041418 H 0.1201610000 0 O0_0 O -0.2556202239 0.6194041630 -0.2249490888 O1 -0.3770620000 2 O1_0 O -0.1553925132 0.5912325409 -0.2126582615 O1 -0.3770620000 2 C5_0 C -0.0597043695 0.3742892603 0.0565552989 C3 -0.1201610000 2 H4_0 H -0.0699163680 0.4418137790 -0.0801957553 H 0.1201610000 0 H6_0 H -0.0678312657 0.3235203533 0.1819238411 H 0.1201610000 0 H5_0 H -0.0060708881 0.3306994680 0.0916920681 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1749 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 14.8698687475 _cell_length_b 8.1764421139 _cell_length_c 10.0917118868 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5382450531 0.5082929147 0.4988103554 S2 -0.0456008000 3 C8_0 C 0.5505944132 0.3125545148 0.5608410270 C3 0.4517458000 2 C11_0 C 0.4384321005 0.5410024091 0.5852175613 C3 0.0995224000 2 N0_0 N 0.6151284286 0.2006071368 0.5263547955 N -0.5066723000 2 C9_0 C 0.4792798562 0.2761804543 0.6469658972 C3 -0.4854364000 2 C1_0 C 0.3915208773 0.7018318924 0.5763807137 C4 -0.1639421000 3 C10_0 C 0.4156687939 0.4063700347 0.6582412802 C3 -0.1193350000 2 C2_0 C 0.6923880276 0.2191807756 0.4537085366 C3 0.4659746000 2 H0_0 H 0.6007961634 0.0788126286 0.5437624549 H 0.3325750000 0 C0_0 C 0.4748609397 0.1261098815 0.7146162644 C2 0.5043514000 1 H1_0 H 0.3241022628 0.6913217604 0.6199125437 H 0.0677642000 0 H2_0 H 0.3841909341 0.7434731829 0.4734638523 H 0.0677642000 0 H3_0 H 0.4275363837 0.7976441572 0.6314411619 H 0.0677642000 0 H8_0 H 0.3558708393 0.3979898220 0.7199572977 H 0.1201610000 0 C3_0 C 0.7358486554 0.0802748790 0.3954759941 C3 -0.3694294000 2 C7_0 C 0.7325804991 0.3734533835 0.4319170048 C3 -0.1393062000 2 N2_0 N 0.4746878410 0.0004908871 0.7705782920 N -0.4826460000 1 N1_0 N 0.7032710022 -0.0831489448 0.4131200485 N 0.6580224000 2 C4_0 C 0.8137695781 0.0991012252 0.3182601117 C3 -0.0094750000 2 C6_0 C 0.8103147510 0.3886396023 0.3574321729 C3 -0.1201610000 2 H7_0 H 0.7037511523 0.4822102364 0.4774719269 H 0.1201610000 0 O0_0 O 0.6455078447 -0.1108764640 0.5022460859 O1 -0.3770620000 2 O1_0 O 0.7333129657 -0.1951477311 0.3413827721 O1 -0.3770620000 2 C5_0 C 0.8514763906 0.2515919893 0.2994052114 C3 -0.1201610000 2 H4_0 H 0.8439180462 -0.0103332185 0.2760521196 H 0.1201610000 0 H6_0 H 0.8402072414 0.5093161847 0.3449503694 H 0.1201610000 0 H5_0 H 0.9129737488 0.2656545150 0.2424360311 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1750 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.8536946861 _cell_length_b 16.3514252798 _cell_length_c 7.5614429424 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.8644506597 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0705336656 0.0800759720 -0.6918265316 S2 -0.0456008000 3 C8_0 C -0.0266989945 0.1806767908 -0.7344509452 C3 0.4517458000 2 C11_0 C -0.2246586286 0.1062483897 -0.5808285917 C3 0.0995224000 2 N0_0 N 0.0884610950 0.2093542564 -0.8269378171 N -0.5066723000 2 C9_0 C -0.1288169339 0.2329536781 -0.6604016297 C3 -0.4854364000 2 C1_0 C -0.3155552081 0.0413292363 -0.5007601947 C4 -0.1639421000 3 C10_0 C -0.2408685947 0.1893620547 -0.5752339428 C3 -0.1193350000 2 C2_0 C 0.1944603527 0.1700876941 -0.9179889375 C3 0.4659746000 2 H0_0 H 0.0985183813 0.2723854173 -0.8381029526 H 0.3325750000 0 C0_0 C -0.1188944492 0.3188845563 -0.6666439750 C2 0.5043514000 1 H1_0 H -0.2846115731 0.0241655404 -0.3687557275 H 0.0677642000 0 H2_0 H -0.3121162552 -0.0148333036 -0.5800811305 H 0.0677642000 0 H3_0 H -0.4206942423 0.0638046526 -0.4877249167 H 0.0677642000 0 H8_0 H -0.3298405135 0.2192046652 -0.5106523545 H 0.1201610000 0 C3_0 C 0.3042400357 0.2165306876 -1.0034304814 C3 -0.3694294000 2 C7_0 C 0.2029570258 0.0840896388 -0.9339509046 C3 -0.1393062000 2 N2_0 N -0.1088545134 0.3902911931 -0.6686035671 N -0.4826460000 1 N1_0 N 0.3065494606 0.3042274330 -1.0034136114 N 0.6580224000 2 C4_0 C 0.4152931923 0.1771103331 -1.0946259245 C3 -0.0094750000 2 C6_0 C 0.3124769050 0.0468439809 -1.0256358092 C3 -0.1201610000 2 H7_0 H 0.1223063156 0.0449140551 -0.8764141502 H 0.1201610000 0 O0_0 O 0.2068212660 0.3432379255 -0.9285572441 O1 -0.3770620000 2 O1_0 O 0.4062120484 0.3406717650 -1.0777125278 O1 -0.3770620000 2 C5_0 C 0.4205040959 0.0929306416 -1.1059522309 C3 -0.1201610000 2 H4_0 H 0.4949737852 0.2154099942 -1.1579210724 H 0.1201610000 0 H6_0 H 0.3128041124 -0.0196834318 -1.0354677510 H 0.1201610000 0 H5_0 H 0.5061191687 0.0629286997 -1.1781367892 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1751 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5947872586 _cell_length_b 12.1092090456 _cell_length_c 14.9652190730 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.2119960823 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7621513012 0.2402115758 -0.5665079004 S2 -0.0456008000 3 C8_0 C -0.7328568683 0.1531143894 -0.6500034163 C3 0.4517458000 2 C11_0 C -0.7351293365 0.3584503307 -0.6252004824 C3 0.0995224000 2 N0_0 N -0.7424505266 0.0400573656 -0.6527644792 N -0.5066723000 2 C9_0 C -0.6986497167 0.2149158475 -0.7199833806 C3 -0.4854364000 2 C1_0 C -0.7590998434 0.4702075082 -0.5904310880 C4 -0.1639421000 3 C10_0 C -0.7002669615 0.3311302756 -0.7044536074 C3 -0.1193350000 2 C2_0 C -0.7575138090 -0.0364374455 -0.5892348496 C3 0.4659746000 2 H0_0 H -0.7324021421 0.0019507223 -0.7123257831 H 0.3325750000 0 C0_0 C -0.6645553913 0.1639676122 -0.7951636505 C2 0.5043514000 1 H1_0 H -0.6741841666 0.4786360205 -0.5086214452 H 0.0677642000 0 H2_0 H -0.9154796583 0.4859192160 -0.6099883822 H 0.0677642000 0 H3_0 H -0.7100425893 0.5327579398 -0.6272205703 H 0.0677642000 0 H8_0 H -0.6740089222 0.3921913829 -0.7503580945 H 0.1201610000 0 C3_0 C -0.7766340606 -0.1515266198 -0.6149459848 C3 -0.3694294000 2 C7_0 C -0.7549349679 -0.0086193476 -0.4968805252 C3 -0.1393062000 2 N2_0 N -0.6357954728 0.1179430377 -0.8561560362 N -0.4826460000 1 N1_0 N -0.7767597216 -0.1920726064 -0.7051743092 N 0.6580224000 2 C4_0 C -0.7943967875 -0.2310151137 -0.5511975241 C3 -0.0094750000 2 C6_0 C -0.7706057999 -0.0886435569 -0.4348509021 C3 -0.1201610000 2 H7_0 H -0.7377214460 0.0772736407 -0.4731678563 H 0.1201610000 0 O0_0 O -0.8124718791 -0.2912025192 -0.7278892084 O1 -0.3770620000 2 O1_0 O -0.7384794439 -0.1257779945 -0.7599291776 O1 -0.3770620000 2 C5_0 C -0.7907618559 -0.2008882937 -0.4613603044 C3 -0.1201610000 2 H4_0 H -0.8082926399 -0.3168865160 -0.5744286536 H 0.1201610000 0 H6_0 H -0.7657826815 -0.0645721613 -0.3635330318 H 0.1201610000 0 H5_0 H -0.7995148793 -0.2629231551 -0.4108839309 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1752 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.3107008136 _cell_length_b 8.2049541176 _cell_length_c 14.5931986111 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.8167185414 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4111997116 1.0096028860 -0.4424392476 S2 -0.0456008000 3 C8_0 C 0.4373134305 1.2093230347 -0.4281467064 C3 0.4517458000 2 C11_0 C 0.3332751973 1.0634678773 -0.5088546078 C3 0.0995224000 2 N0_0 N 0.4977369144 1.2637729556 -0.3781301993 N -0.5066723000 2 C9_0 C 0.3867523079 1.3143960534 -0.4753301692 C3 -0.4854364000 2 C1_0 C 0.2819771436 0.9363186409 -0.5406344976 C4 -0.1639421000 3 C10_0 C 0.3282224456 1.2288136245 -0.5209088719 C3 -0.1193350000 2 C2_0 C 0.5539923444 1.1827676895 -0.3332717874 C3 0.4659746000 2 H0_0 H 0.5046827479 1.3889989440 -0.3740637307 H 0.3325750000 0 C0_0 C 0.3933170543 1.4849594781 -0.4770710976 C2 0.5043514000 1 H1_0 H 0.2626055600 0.8974683781 -0.4814928224 H 0.0677642000 0 H2_0 H 0.3012753043 0.8272184530 -0.5669249226 H 0.0677642000 0 H3_0 H 0.2412886060 0.9834374653 -0.5978174966 H 0.0677642000 0 H8_0 H 0.2838591268 1.2899776851 -0.5605903607 H 0.1201610000 0 C3_0 C 0.6124038809 1.2731629350 -0.2908415167 C3 -0.3694294000 2 C7_0 C 0.5588323392 1.0109830726 -0.3270250236 C3 -0.1393062000 2 N2_0 N 0.3983413856 1.6270547143 -0.4790613028 N -0.4826460000 1 N1_0 N 0.6147581393 1.4475954914 -0.2925778762 N 0.6580224000 2 C4_0 C 0.6710696079 1.1922401898 -0.2468467022 C3 -0.0094750000 2 C6_0 C 0.6169491759 0.9337902894 -0.2828950784 C3 -0.1201610000 2 H7_0 H 0.5163658494 0.9354597951 -0.3574448286 H 0.1201610000 0 O0_0 O 0.5625356368 1.5279425853 -0.3248877639 O1 -0.3770620000 2 O1_0 O 0.6684066144 1.5185192079 -0.2621344514 O1 -0.3770620000 2 C5_0 C 0.6737338645 1.0242259397 -0.2423945614 C3 -0.1201610000 2 H4_0 H 0.7140932093 1.2664196074 -0.2172319613 H 0.1201610000 0 H6_0 H 0.6180542840 0.8010137748 -0.2803299311 H 0.1201610000 0 H5_0 H 0.7197089911 0.9635109474 -0.2089886597 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1753 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.3395762507 _cell_length_b 8.0910251531 _cell_length_c 15.7363213527 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.4566296015 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5699782598 0.2858004143 0.0698514753 S2 -0.0456008000 3 C8_0 C -0.5995582931 0.1869447612 -0.0266186470 C3 0.4517458000 2 C11_0 C -0.7390499334 0.2361491481 0.1060920816 C3 0.0995224000 2 N0_0 N -0.5058931327 0.1738030005 -0.0919659840 N -0.5066723000 2 C9_0 C -0.7375801836 0.1179705574 -0.0295745098 C3 -0.4854364000 2 C1_0 C -0.7849334956 0.2859733442 0.1923297344 C4 -0.1639421000 3 C10_0 C -0.8148243212 0.1480151598 0.0461120944 C3 -0.1193350000 2 C2_0 C -0.3652367939 0.2200376638 -0.0986336489 C3 0.4659746000 2 H0_0 H -0.5420161765 0.1128145302 -0.1463338559 H 0.3325750000 0 C0_0 C -0.7936719326 0.0231139716 -0.0976139212 C2 0.5043514000 1 H1_0 H -0.8894299416 0.2294873961 0.2038922060 H 0.0677642000 0 H2_0 H -0.7951332610 0.4204629281 0.1990444987 H 0.0677642000 0 H3_0 H -0.7091571158 0.2440300067 0.2422844579 H 0.0677642000 0 H8_0 H -0.9225535938 0.1022628035 0.0562814343 H 0.1201610000 0 C3_0 C -0.2883042278 0.1827199891 -0.1741297339 C3 -0.3694294000 2 C7_0 C -0.2877287013 0.3015967499 -0.0328237482 C3 -0.1393062000 2 N2_0 N -0.8449168277 -0.0574688681 -0.1522577014 N -0.4826460000 1 N1_0 N -0.3514557821 0.0956615974 -0.2452998353 N 0.6580224000 2 C4_0 C -0.1436777202 0.2264190709 -0.1808983721 C3 -0.0094750000 2 C6_0 C -0.1449188556 0.3431039664 -0.0408717511 C3 -0.1201610000 2 H7_0 H -0.3383598291 0.3314177739 0.0266418135 H 0.1201610000 0 O0_0 O -0.2778721533 0.0631877796 -0.3080103981 O1 -0.3770620000 2 O1_0 O -0.4819401545 0.0515068084 -0.2425965584 O1 -0.3770620000 2 C5_0 C -0.0714937598 0.3069849836 -0.1152986571 C3 -0.1201610000 2 H4_0 H -0.0916426401 0.1950355438 -0.2395967062 H 0.1201610000 0 H6_0 H -0.0901351662 0.4033023441 0.0127074868 H 0.1201610000 0 H5_0 H 0.0405507734 0.3410906594 -0.1217149613 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1754 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.3247942720 _cell_length_b 3.9384832555 _cell_length_c 15.9516918638 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.2763446707 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6065770423 1.5080071048 0.0440498755 S2 -0.0456008000 3 C8_0 C 0.5986943264 1.2976478907 0.1424475124 C3 0.4517458000 2 C11_0 C 0.5622460606 1.5087734283 0.0459304135 C3 0.0995224000 2 N0_0 N 0.6228904080 1.2183075050 0.1876504906 N -0.5066723000 2 C9_0 C 0.5625718788 1.2243319286 0.1740038957 C3 -0.4854364000 2 C1_0 C 0.5507605413 1.6647707724 -0.0269289251 C4 -0.1639421000 3 C10_0 C 0.5422710985 1.3492626715 0.1189395599 C3 -0.1193350000 2 C2_0 C 0.6583935097 1.2772639008 0.1688841436 C3 0.4659746000 2 H0_0 H 0.6130733851 1.1178350890 0.2494703405 H 0.3325750000 0 C0_0 C 0.5482658778 1.0439840451 0.2518254884 C2 0.5043514000 1 H1_0 H 0.5506405170 1.4791412739 -0.0783927329 H 0.0677642000 0 H2_0 H 0.5679096156 1.8756737938 -0.0569286481 H 0.0677642000 0 H3_0 H 0.5237796571 1.7630085608 -0.0021809771 H 0.0677642000 0 H8_0 H 0.5137670887 1.3207909682 0.1337029411 H 0.1201610000 0 C3_0 C 0.6772433840 1.2293092814 0.2336659503 C3 -0.3694294000 2 C7_0 C 0.6784998862 1.3899197719 0.0859122305 C3 -0.1393062000 2 N2_0 N 0.5364885019 0.8901202451 0.3159520586 N -0.4826460000 1 N1_0 N 0.6607687643 1.0985744197 0.3189152705 N 0.6580224000 2 C4_0 C 0.7133980485 1.3080935983 0.2152058596 C3 -0.0094750000 2 C6_0 C 0.7140558797 1.4619577343 0.0693144252 C3 -0.1201610000 2 H7_0 H 0.6661934332 1.4119682678 0.0327925983 H 0.1201610000 0 O0_0 O 0.6780274221 1.0797888659 0.3740038834 O1 -0.3770620000 2 O1_0 O 0.6288860290 1.0008323754 0.3362848497 O1 -0.3770620000 2 C5_0 C 0.7319572416 1.4251361654 0.1341359505 C3 -0.1201610000 2 H4_0 H 0.7261612955 1.2722679226 0.2670856862 H 0.1201610000 0 H6_0 H 0.7282517908 1.5441326764 0.0039779770 H 0.1201610000 0 H5_0 H 0.7600822941 1.4810171069 0.1205565529 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1755 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 11.2224562260 _cell_length_b 7.4580829877 _cell_length_c 14.4187164664 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1973594015 0.8983334401 0.9356313766 S2 -0.0456008000 3 C8_0 C -0.1776930423 0.9677791191 0.8225156891 C3 0.4517458000 2 C11_0 C -0.3514258345 0.9075869875 0.9275038402 C3 0.0995224000 2 N0_0 N -0.0697277348 0.9782206486 0.7773571167 N -0.5066723000 2 C9_0 C -0.2880037294 0.9955056340 0.7796156814 C3 -0.4854364000 2 C1_0 C -0.4267889990 0.8710280020 1.0105099426 C4 -0.1639421000 3 C10_0 C -0.3857796426 0.9593684256 0.8402707012 C3 -0.1193350000 2 C2_0 C 0.0411601244 1.0138896243 0.8132407553 C3 0.4659746000 2 H0_0 H -0.0668634741 0.9462871177 0.7077615799 H 0.3325750000 0 C0_0 C -0.2973918741 1.0634410938 0.6886884685 C2 0.5043514000 1 H1_0 H -0.4078770715 0.9677129548 1.0661784354 H 0.0677642000 0 H2_0 H -0.4107795742 0.7363737851 1.0387473010 H 0.0677642000 0 H3_0 H -0.5214448734 0.8816054761 0.9927156773 H 0.0677642000 0 H8_0 H -0.4783039083 0.9762861865 0.8199226440 H 0.1201610000 0 C3_0 C 0.1465406721 0.9824228861 0.7597414493 C3 -0.3694294000 2 C7_0 C 0.0571812126 1.0825270062 0.9037394771 C3 -0.1393062000 2 N2_0 N -0.3020722752 1.1245552421 0.6139566460 N -0.4826460000 1 N1_0 N 0.1429668042 0.9071596074 0.6683535268 N 0.6580224000 2 C4_0 C 0.2599432321 1.0186607328 0.7967227157 C3 -0.0094750000 2 C6_0 C 0.1695209681 1.1171317536 0.9389072909 C3 -0.1201610000 2 H7_0 H -0.0201921527 1.1104534154 0.9468891473 H 0.1201610000 0 O0_0 O 0.2377375136 0.8574859548 0.6311645023 O1 -0.3770620000 2 O1_0 O 0.0435666325 0.8906730322 0.6275239403 O1 -0.3770620000 2 C5_0 C 0.2720741388 1.0852200549 0.8854855642 C3 -0.1201610000 2 H4_0 H 0.3363263903 0.9922611587 0.7523541092 H 0.1201610000 0 H6_0 H 0.1786667426 1.1713494224 1.0086622256 H 0.1201610000 0 H5_0 H 0.3597781055 1.1132286188 0.9142464463 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1756 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.5517804032 _cell_length_b 8.1975070403 _cell_length_c 17.2564307975 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.4829819865 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3457400036 0.4206728857 -0.2756421616 S2 -0.0456008000 3 C8_0 C 0.3240192812 0.6233184854 -0.2967829253 C3 0.4517458000 2 C11_0 C 0.4199919053 0.4680191262 -0.1958669743 C3 0.0995224000 2 N0_0 N 0.2674458433 0.6837353655 -0.3562426466 N -0.5066723000 2 C9_0 C 0.3736878653 0.7241814027 -0.2432700637 C3 -0.4854364000 2 C1_0 C 0.4671301032 0.3375474026 -0.1487312552 C4 -0.1639421000 3 C10_0 C 0.4271094488 0.6331995161 -0.1861957369 C3 -0.1193350000 2 C2_0 C 0.2148714359 0.6086858740 -0.4146499812 C3 0.4659746000 2 H0_0 H 0.2620501185 0.8096411420 -0.3599758327 H 0.3325750000 0 C0_0 C 0.3714780071 0.8957126461 -0.2475887094 C2 0.5043514000 1 H1_0 H 0.5070181550 0.2795178743 -0.1821966484 H 0.0677642000 0 H2_0 H 0.4307164338 0.2398141063 -0.1323095156 H 0.0677642000 0 H3_0 H 0.5021267814 0.3912480292 -0.0950431193 H 0.0677642000 0 H8_0 H 0.4693723518 0.6895493574 -0.1392173269 H 0.1201610000 0 C3_0 C 0.1632733395 0.7049663096 -0.4719726295 C3 -0.3694294000 2 C7_0 C 0.2081582090 0.4373494085 -0.4231936721 C3 -0.1393062000 2 N2_0 N 0.3697789909 1.0383171707 -0.2523746281 N -0.4826460000 1 N1_0 N 0.1622843105 0.8798495187 -0.4702382454 N 0.6580224000 2 C4_0 C 0.1104879128 0.6299835724 -0.5336694741 C3 -0.0094750000 2 C6_0 C 0.1552956127 0.3661969937 -0.4840002033 C3 -0.1201610000 2 H7_0 H 0.2451265751 0.3575056390 -0.3815129631 H 0.1201610000 0 O0_0 O 0.2089048339 0.9550561783 -0.4166967954 O1 -0.3770620000 2 O1_0 O 0.1152553436 0.9553842101 -0.5217575655 O1 -0.3770620000 2 C5_0 C 0.1061624388 0.4625890798 -0.5402410525 C3 -0.1201610000 2 H4_0 H 0.0740841666 0.7093022817 -0.5760591533 H 0.1201610000 0 H6_0 H 0.1525297786 0.2334592996 -0.4878983158 H 0.1201610000 0 H5_0 H 0.0658938550 0.4066058118 -0.5890217021 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1757 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 20.8710931803 _cell_length_b 3.8560164683 _cell_length_c 14.8888174486 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1021665136 0.5735994653 0.2046168680 S2 -0.0456008000 3 C8_0 C 0.0955301505 0.4410231639 0.0945077332 C3 0.4517458000 2 C11_0 C 0.1831288690 0.6673611446 0.1941393412 C3 0.0995224000 2 N0_0 N 0.0412363981 0.3220380182 0.0523182837 N -0.5066723000 2 C9_0 C 0.1544912305 0.4795201414 0.0502282405 C3 -0.4854364000 2 C1_0 C 0.2200230609 0.7887968815 0.2740151803 C4 -0.1639421000 3 C10_0 C 0.2037180169 0.6066574919 0.1081518384 C3 -0.1193350000 2 C2_0 C -0.0152350438 0.1939378429 0.0858035026 C3 0.4659746000 2 H0_0 H 0.0428323867 0.3016359036 -0.0171158123 H 0.3325750000 0 C0_0 C 0.1625564819 0.3853672032 -0.0405274964 C2 0.5043514000 1 H1_0 H 0.2028665320 0.6663584436 0.3360639431 H 0.0677642000 0 H2_0 H 0.2159152034 1.0701041785 0.2835515856 H 0.0677642000 0 H3_0 H 0.2709244295 0.7250047327 0.2668928138 H 0.0677642000 0 H8_0 H 0.2528891946 0.6480393470 0.0863047694 H 0.1201610000 0 C3_0 C -0.0636521521 0.0669610973 0.0257357436 C3 -0.3694294000 2 C7_0 C -0.0288248553 0.1729580506 0.1787075802 C3 -0.1393062000 2 N2_0 N 0.1672563975 0.3024587465 -0.1159427788 N -0.4826460000 1 N1_0 N -0.0552885920 0.0585047714 -0.0697831315 N 0.6580224000 2 C4_0 C -0.1218621472 -0.0659123049 0.0589709437 C3 -0.0094750000 2 C6_0 C -0.0861336246 0.0398033998 0.2098849497 C3 -0.1201610000 2 H7_0 H 0.0065727757 0.2564562108 0.2277094752 H 0.1201610000 0 O0_0 O -0.0984362049 -0.0672251452 -0.1177184108 O1 -0.3770620000 2 O1_0 O -0.0040766875 0.1776203290 -0.1040191326 O1 -0.3770620000 2 C5_0 C -0.1333669456 -0.0795383923 0.1501315717 C3 -0.1201610000 2 H4_0 H -0.1566345427 -0.1591222255 0.0101509894 H 0.1201610000 0 H6_0 H -0.0945133343 0.0235205955 0.2819536600 H 0.1201610000 0 H5_0 H -0.1779693223 -0.1864511626 0.1759615740 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1758 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 40.9202440162 _cell_length_b 30.8140678185 _cell_length_c 3.8561490410 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4219887695 -0.4111999324 -0.5826646918 S2 -0.0456008000 3 C8_0 C -0.4134703544 -0.4624011619 -0.4223697870 C3 0.4517458000 2 C11_0 C -0.4634304072 -0.4157483970 -0.4891602980 C3 0.0995224000 2 N0_0 N -0.3838771081 -0.4833524838 -0.4146095578 N -0.5066723000 2 C9_0 C -0.4420871993 -0.4818434100 -0.2956032650 C3 -0.4854364000 2 C1_0 C -0.4870539861 -0.3808724884 -0.5822118998 C4 -0.1639421000 3 C10_0 C -0.4700812099 -0.4547574083 -0.3359546754 C3 -0.1193350000 2 C2_0 C -0.3531755161 -0.4712179240 -0.5156999291 C3 0.4659746000 2 H0_0 H -0.3838970667 -0.5147655100 -0.3167363291 H 0.3325750000 0 C0_0 C -0.4426055885 -0.5237205647 -0.1490965800 C2 0.5043514000 1 H1_0 H -0.5112827008 -0.3894034045 -0.4810663667 H 0.0677642000 0 H2_0 H -0.4891083306 -0.3775276628 -0.8646071131 H 0.0677642000 0 H3_0 H -0.4795538047 -0.3491731891 -0.4793181442 H 0.0677642000 0 H8_0 H -0.4944966005 -0.4636008773 -0.2512106399 H 0.1201610000 0 C3_0 C -0.3264157773 -0.5010754480 -0.4808919891 C3 -0.3694294000 2 C7_0 C -0.3458002759 -0.4297906877 -0.6529251283 C3 -0.1393062000 2 N2_0 N -0.4430443101 -0.5585853120 -0.0277570173 N -0.4826460000 1 N1_0 N -0.3299138632 -0.5430042197 -0.3238993726 N 0.6580224000 2 C4_0 C -0.2948434987 -0.4894498691 -0.5906922789 C3 -0.0094750000 2 C6_0 C -0.3144562204 -0.4188199745 -0.7544370015 C3 -0.1201610000 2 H7_0 H -0.3648880134 -0.4053989301 -0.6762816610 H 0.1201610000 0 O0_0 O -0.3578196386 -0.5553793529 -0.2204917840 O1 -0.3770620000 2 O1_0 O -0.3052435852 -0.5663784397 -0.2856273207 O1 -0.3770620000 2 C5_0 C -0.2887163357 -0.4488799101 -0.7277189906 C3 -0.1201610000 2 H4_0 H -0.2755337285 -0.5134134793 -0.5619612778 H 0.1201610000 0 H6_0 H -0.3100289135 -0.3860460850 -0.8502456731 H 0.1201610000 0 H5_0 H -0.2640912437 -0.4401487237 -0.8086714122 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1759 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.1405587764 _cell_length_b 7.1946762868 _cell_length_c 16.0680888782 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.3594126479 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1570532376 0.3528274042 -0.0852277072 S2 -0.0456008000 3 C8_0 C -0.1746305389 0.4213607206 -0.1891368914 C3 0.4517458000 2 C11_0 C -0.0754495825 0.3411871686 -0.0898843274 C3 0.0995224000 2 N0_0 N -0.2348051380 0.4410236578 -0.2341683845 N -0.5066723000 2 C9_0 C -0.1184671709 0.4382803873 -0.2252642257 C3 -0.4854364000 2 C1_0 C -0.0298140113 0.2759389013 -0.0162766499 C4 -0.1639421000 3 C10_0 C -0.0626339829 0.3918949797 -0.1677912596 C3 -0.1193350000 2 C2_0 C -0.2927561732 0.4642601194 -0.2066820810 C3 0.4659746000 2 H0_0 H -0.2398760420 0.4193309927 -0.2984811417 H 0.3325750000 0 C0_0 C -0.1187295195 0.4884719796 -0.3100785388 C2 0.5043514000 1 H1_0 H -0.0331066332 0.1242064363 -0.0094674801 H 0.0677642000 0 H2_0 H -0.0397887563 0.3382468624 0.0427435371 H 0.0677642000 0 H3_0 H 0.0193511843 0.3101047343 -0.0249489256 H 0.0677642000 0 H8_0 H -0.0143522774 0.3968162305 -0.1835105952 H 0.1201610000 0 C3_0 C -0.3511245034 0.4377268140 -0.2629790954 C3 -0.3694294000 2 C7_0 C -0.2980792999 0.5185002147 -0.1234084707 C3 -0.1393062000 2 N2_0 N -0.1193092484 0.5282366785 -0.3808781955 N -0.4826460000 1 N1_0 N -0.3524648455 0.3866794747 -0.3494142624 N 0.6580224000 2 C4_0 C -0.4105319248 0.4605453870 -0.2347374323 C3 -0.0094750000 2 C6_0 C -0.3570218811 0.5427448909 -0.0972804358 C3 -0.1201610000 2 H7_0 H -0.2549302481 0.5490421303 -0.0798645548 H 0.1201610000 0 O0_0 O -0.3002004432 0.3742385058 -0.3793087814 O1 -0.3770620000 2 O1_0 O -0.4047381357 0.3558033120 -0.3939547723 O1 -0.3770620000 2 C5_0 C -0.4138809815 0.5120128140 -0.1528168661 C3 -0.1201610000 2 H4_0 H -0.4530291993 0.4358966866 -0.2801402092 H 0.1201610000 0 H6_0 H -0.3588381857 0.5891095672 -0.0330451056 H 0.1201610000 0 H5_0 H -0.4600645222 0.5300602689 -0.1314318359 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1760 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.3508970338 _cell_length_b 8.1539293416 _cell_length_c 22.1077910607 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8787164943 0.8330533305 0.5373324374 S2 -0.0456008000 3 C8_0 C -0.8752245248 0.6283601906 0.5175336631 C3 0.4517458000 2 C11_0 C -0.8784990028 0.7889989606 0.6143935534 C3 0.0995224000 2 N0_0 N -0.8727677211 0.5627169984 0.4604355516 N -0.5066723000 2 C9_0 C -0.8760316983 0.5291751285 0.5694582635 C3 -0.4854364000 2 C1_0 C -0.8797566980 0.9212267488 0.6609037344 C4 -0.1639421000 3 C10_0 C -0.8774340301 0.6232023426 0.6238428140 C3 -0.1193350000 2 C2_0 C -0.8716429421 0.6322862356 0.4042252580 C3 0.4659746000 2 H0_0 H -0.8731580786 0.4356163386 0.4575657444 H 0.3325750000 0 C0_0 C -0.8782115472 0.3567863247 0.5664965331 C2 0.5043514000 1 H1_0 H -0.9466772608 0.9987112430 0.6566984515 H 0.0677642000 0 H2_0 H -0.8144714513 1.0025307004 0.6564524191 H 0.0677642000 0 H3_0 H -0.8795238439 0.8650866256 0.7060036815 H 0.0677642000 0 H8_0 H -0.8786895138 0.5686980946 0.6686992104 H 0.1201610000 0 C3_0 C -0.8747664387 0.5297159466 0.3514642229 C3 -0.3694294000 2 C7_0 C -0.8688131294 0.8036353940 0.3942216136 C3 -0.1393062000 2 N2_0 N -0.8820836897 0.2136579426 0.5624685763 N -0.4826460000 1 N1_0 N -0.8796951414 0.3544390385 0.3544711118 N 0.6580224000 2 C4_0 C -0.8740440616 0.5989809883 0.2932283050 C3 -0.0094750000 2 C6_0 C -0.8679618278 0.8689044559 0.3365017986 C3 -0.1201610000 2 H7_0 H -0.8676441865 0.8876868494 0.4323918955 H 0.1201610000 0 O0_0 O -0.8757928701 0.2834229423 0.4054154369 O1 -0.3770620000 2 O1_0 O -0.8878676377 0.2742164023 0.3065846536 O1 -0.3770620000 2 C5_0 C -0.8703114643 0.7664652854 0.2852617970 C3 -0.1201610000 2 H4_0 H -0.8765058709 0.5148228543 0.2551928326 H 0.1201610000 0 H6_0 H -0.8659725842 1.0018828531 0.3311992780 H 0.1201610000 0 H5_0 H -0.8696074290 0.8182243526 0.2398947626 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1761 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.1490984755 _cell_length_b 15.9274403447 _cell_length_c 20.8219698660 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7366651745 0.3994830901 0.9318868812 S2 -0.0456008000 3 C8_0 C 0.7532936246 0.2947761846 0.9107126956 C3 0.4517458000 2 C11_0 C 0.7988076669 0.3792714064 1.0114581180 C3 0.0995224000 2 N0_0 N 0.7100464942 0.2602340361 0.8520719673 N -0.5066723000 2 C9_0 C 0.8028350301 0.2459874580 0.9639806111 C3 -0.4854364000 2 C1_0 C 0.8098553235 0.4472342000 1.0605018191 C4 -0.1639421000 3 C10_0 C 0.8294027671 0.2953030564 1.0204435746 C3 -0.1193350000 2 C2_0 C 0.7111409608 0.2938767899 0.7915335355 C3 0.4659746000 2 H0_0 H 0.6831892282 0.1962758186 0.8508673356 H 0.3325750000 0 C0_0 C 0.8157673955 0.1578752468 0.9612790722 C2 0.5043514000 1 H1_0 H 0.8613573022 0.4208455956 1.1058568966 H 0.0677642000 0 H2_0 H 0.6710722363 0.4748463724 1.0689163644 H 0.0677642000 0 H3_0 H 0.9047061716 0.4979349017 1.0458779326 H 0.0677642000 0 H8_0 H 0.8715405635 0.2686190180 1.0662422728 H 0.1201610000 0 C3_0 C 0.6638975435 0.2424166621 0.7374012763 C3 -0.3694294000 2 C7_0 C 0.7625090081 0.3779555245 0.7785364447 C3 -0.1393062000 2 N2_0 N 0.8223205802 0.0845563922 0.9583000738 N -0.4826460000 1 N1_0 N 0.6041653290 0.1565927353 0.7435739095 N 0.6580224000 2 C4_0 C 0.6724601046 0.2748591424 0.6747202266 C3 -0.0094750000 2 C6_0 C 0.7721146831 0.4083732029 0.7164165627 C3 -0.1201610000 2 H7_0 H 0.8011848998 0.4193923128 0.8178726519 H 0.1201610000 0 O0_0 O 0.6010337754 0.1226510973 0.7986818800 O1 -0.3770620000 2 O1_0 O 0.5553248589 0.1173017726 0.6946006176 O1 -0.3770620000 2 C5_0 C 0.7269426420 0.3567966834 0.6637472855 C3 -0.1201610000 2 H4_0 H 0.6333279351 0.2331719846 0.6356333381 H 0.1201610000 0 H6_0 H 0.8169659338 0.4731036780 0.7088460728 H 0.1201610000 0 H5_0 H 0.7340325229 0.3810670158 0.6148990241 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1762 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.7458737616 _cell_length_b 21.8526472774 _cell_length_c 15.5610233856 _cell_angle_alpha 90.0000000000 _cell_angle_beta 148.7993920459 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8799927422 0.4568753156 0.5545323796 S2 -0.0456008000 3 C8_0 C 1.0936910192 0.4803283056 0.6746604543 C3 0.4517458000 2 C11_0 C 0.9358479624 0.3797042812 0.5862923618 C3 0.0995224000 2 N0_0 N 1.1540644262 0.5390933955 0.7070874212 N -0.5066723000 2 C9_0 C 1.2034855587 0.4292030042 0.7360180198 C3 -0.4854364000 2 C1_0 C 0.8000887612 0.3313065921 0.5100544624 C4 -0.1639421000 3 C10_0 C 1.1118165027 0.3726740263 0.6854521746 C3 -0.1193350000 2 C2_0 C 1.0700659578 0.5944069865 0.6571705246 C3 0.4659746000 2 H0_0 H 1.2865158896 0.5441819211 0.7806151470 H 0.3325750000 0 C0_0 C 1.3807628541 0.4341320684 0.8304031212 C2 0.5043514000 1 H1_0 H 0.7698721898 0.3328034202 0.5563817211 H 0.0677642000 0 H2_0 H 0.8589020403 0.2863389864 0.5385061317 H 0.0677642000 0 H3_0 H 0.6643426905 0.3360823551 0.3745051799 H 0.0677642000 0 H8_0 H 1.1739205455 0.3281033461 0.7198855274 H 0.1201610000 0 C3_0 C 1.1665142351 0.6500513745 0.7086434585 C3 -0.3694294000 2 C7_0 C 0.8871835669 0.6005415699 0.5532223610 C3 -0.1393062000 2 N2_0 N 1.5268550263 0.4385463882 0.9066810261 N -0.4826460000 1 N1_0 N 1.3560637282 0.6511513741 0.8209231650 N 0.6580224000 2 C4_0 C 1.0753115022 0.7068510571 0.6458038982 C3 -0.0094750000 2 C6_0 C 0.8002983172 0.6569805869 0.4929684284 C3 -0.1201610000 2 H7_0 H 0.8085189229 0.5609575072 0.5159671072 H 0.1201610000 0 O0_0 O 1.4402313731 0.7012600386 0.8795125253 O1 -0.3770620000 2 O1_0 O 1.4341115438 0.6016193928 0.8576882883 O1 -0.3770620000 2 C5_0 C 0.8919806996 0.7106220406 0.5354168982 C3 -0.1201610000 2 H4_0 H 1.1519843237 0.7472539977 0.6832796185 H 0.1201610000 0 H6_0 H 0.6574019780 0.6584597130 0.4101052997 H 0.1201610000 0 H5_0 H 0.8202254899 0.7545470319 0.4820107121 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1763 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3318172349 _cell_length_b 14.5950835492 _cell_length_c 11.4501686009 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0277154413 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7610883261 0.1079258793 0.8272692478 S2 -0.0456008000 3 C8_0 C -0.7796828137 0.0185253163 0.9233018419 C3 0.4517458000 2 C11_0 C -0.8534721198 0.0450778412 0.7056144000 C3 0.0995224000 2 N0_0 N -0.7282368123 0.0167883492 1.0423756312 N -0.5066723000 2 C9_0 C -0.8589853893 -0.0577959907 0.8614521162 C3 -0.4854364000 2 C1_0 C -0.8719848707 0.0883228239 0.5867121242 C4 -0.1639421000 3 C10_0 C -0.8992133088 -0.0415477844 0.7382531801 C3 -0.1193350000 2 C2_0 C -0.6427480418 0.0794154363 1.1193975823 C3 0.4659746000 2 H0_0 H -0.7563303884 -0.0431263131 1.0861791266 H 0.3325750000 0 C0_0 C -0.8915356430 -0.1400031991 0.9202543809 C2 0.5043514000 1 H1_0 H -0.8156258972 0.1579597722 0.5897213664 H 0.0677642000 0 H2_0 H -1.0174054959 0.0941229909 0.5506303508 H 0.0677642000 0 H3_0 H -0.7996103095 0.0474371847 0.5257941317 H 0.0677642000 0 H8_0 H -0.9574960985 -0.0935879693 0.6766002949 H 0.1201610000 0 C3_0 C -0.6090310995 0.0577385818 1.2425593220 C3 -0.3694294000 2 C7_0 C -0.5823127147 0.1661098294 1.0847676680 C3 -0.1393062000 2 N2_0 N -0.9163698692 -0.2058736428 0.9746866326 N -0.4826460000 1 N1_0 N -0.6634204704 -0.0274992464 1.2891845874 N 0.6580224000 2 C4_0 C -0.5161906688 0.1197943604 1.3231354854 C3 -0.0094750000 2 C6_0 C -0.4895747978 0.2257245433 1.1652716906 C3 -0.1201610000 2 H7_0 H -0.6055927613 0.1862031954 0.9927045855 H 0.1201610000 0 O0_0 O -0.7349703852 -0.0891206034 1.2197287577 O1 -0.3770620000 2 O1_0 O -0.6400556885 -0.0401945252 1.3979709258 O1 -0.3770620000 2 C5_0 C -0.4549133293 0.2028288922 1.2852547354 C3 -0.1201610000 2 H4_0 H -0.4903695345 0.0990303504 1.4149332537 H 0.1201610000 0 H6_0 H -0.4392281358 0.2906550138 1.1345825446 H 0.1201610000 0 H5_0 H -0.3765257137 0.2491676743 1.3468760737 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1764 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.4590911039 _cell_length_b 13.7510927684 _cell_length_c 8.2633137161 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.5685261969 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0326921540 0.6854036371 0.9720843613 S2 -0.0456008000 3 C8_0 C -0.0201612806 0.5906825614 0.8438991608 C3 0.4517458000 2 C11_0 C -0.1125997192 0.6583675296 0.9592822099 C3 0.0995224000 2 N0_0 N 0.0358427425 0.5632064168 0.7979897552 N -0.5066723000 2 C9_0 C -0.0771085183 0.5409754453 0.7910962035 C3 -0.4854364000 2 C1_0 C -0.1525741607 0.7177005124 1.0529790714 C4 -0.1639421000 3 C10_0 C -0.1289100716 0.5804932633 0.8578815362 C3 -0.1193350000 2 C2_0 C 0.0966659634 0.5920420679 0.8513148693 C3 0.4659746000 2 H0_0 H 0.0339015937 0.5042224767 0.7194104457 H 0.3325750000 0 C0_0 C -0.0804465895 0.4593102834 0.6871550706 C2 0.5043514000 1 H1_0 H -0.1323923111 0.7205078620 1.1841146517 H 0.0677642000 0 H2_0 H -0.1999609151 0.6856460809 1.0396947176 H 0.0677642000 0 H3_0 H -0.1571211136 0.7931198651 1.0085195523 H 0.0677642000 0 H8_0 H -0.1765324066 0.5508144932 0.8329867867 H 0.1201610000 0 C3_0 C 0.1479607052 0.5431528372 0.7948352009 C3 -0.3694294000 2 C7_0 C 0.1130226322 0.6692970021 0.9630044532 C3 -0.1393062000 2 N2_0 N -0.0814590896 0.3920798392 0.5996614447 N -0.4826460000 1 N1_0 N 0.1386258251 0.4664817217 0.6757798275 N 0.6580224000 2 C4_0 C 0.2109394934 0.5667360698 0.8578224336 C3 -0.0094750000 2 C6_0 C 0.1753517662 0.6924276331 1.0220987384 C3 -0.1201610000 2 H7_0 H 0.0765445716 0.7134325748 1.0030521269 H 0.1201610000 0 O0_0 O 0.1846023909 0.4385637397 0.6127442812 O1 -0.3770620000 2 O1_0 O 0.0845086924 0.4286685159 0.6372513810 O1 -0.3770620000 2 C5_0 C 0.2251390261 0.6399968512 0.9724218390 C3 -0.1201610000 2 H4_0 H 0.2474770487 0.5228181846 0.8170291883 H 0.1201610000 0 H6_0 H 0.1850346479 0.7524340488 1.1089080022 H 0.1201610000 0 H5_0 H 0.2741506309 0.6563078009 1.0236923898 H 0.1201610000 0 H4_1 H -0.2635187869 0.8642235772 1.1421467349 H 0.1201610000 0 C4_1 C -0.3120487433 0.8624296934 1.0780346252 C3 -0.0094750000 2 C3_1 C -0.3609189246 0.8720871235 1.1714632468 C3 -0.3694294000 2 C5_1 C -0.3256037861 0.8527356927 0.9095989435 C3 -0.1201610000 2 N1_1 N -0.3423412365 0.8899203659 1.3432644055 N 0.6580224000 2 C2_1 C -0.4260179952 0.8682417681 1.0945071044 C3 0.4659746000 2 C6_1 C -0.3890501078 0.8530355597 0.8321844729 C3 -0.1201610000 2 H5_1 H -0.2874503160 0.8468807453 0.8382560181 H 0.1201610000 0 O0_1 O -0.2852733180 0.9043890378 1.3995492125 O1 -0.3770620000 2 O1_1 O -0.3840520864 0.8923228919 1.4355929558 O1 -0.3770620000 2 N0_1 N -0.4730135453 0.8751038169 1.1873031425 N -0.5066723000 2 C7_1 C -0.4378656423 0.8593783138 0.9219211507 C3 -0.1393062000 2 H6_1 H -0.4005143281 0.8490304822 0.6989372621 H 0.1201610000 0 C8_1 C -0.5374647187 0.8762630260 1.1463993294 C3 0.4517458000 2 H0_1 H -0.4546066950 0.8819148559 1.3110275973 H 0.3325750000 0 H7_1 H -0.4857991397 0.8592146152 0.8538691911 H 0.1201610000 0 S0_1 S -0.5818822181 0.8756605962 0.9517851557 S2 -0.0456008000 3 C9_1 C -0.5774281832 0.8796417457 1.2646543137 C3 -0.4854364000 2 C11_1 C -0.6531562208 0.8799232299 1.0257284513 C3 0.0995224000 2 C0_1 C -0.5543363089 0.8817718783 1.4343870792 C2 0.5043514000 1 C10_1 C -0.6427129561 0.8810078788 1.1935367341 C3 -0.1193350000 2 C1_1 C -0.7143964656 0.8831776118 0.9098569604 C4 -0.1639421000 3 N2_1 N -0.5341334333 0.8828603498 1.5750380571 N -0.4826460000 1 H8_1 H -0.6804667828 0.8837386135 1.2660907419 H 0.1201610000 0 H1_1 H -0.7143567356 0.9388638832 0.8144457667 H 0.0677642000 0 H2_1 H -0.7255780740 0.8132037303 0.8472498316 H 0.0677642000 0 H3_1 H -0.7529495934 0.9009135406 0.9770501672 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1765 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 15.9927724552 _cell_length_b 5.5005605860 _cell_length_c 15.7023004172 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.1864335451 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3042054267 0.5961685876 -0.3772592983 S2 -0.0456008000 3 C8_0 C -0.2932828390 0.5848890304 -0.2623385534 C3 0.4517458000 2 C11_0 C -0.3764638934 0.3399321127 -0.4152635870 C3 0.0995224000 2 N0_0 N -0.2407274011 0.7365112929 -0.1861631475 N -0.5066723000 2 C9_0 C -0.3464651756 0.3900541561 -0.2553366142 C3 -0.4854364000 2 C1_0 C -0.4100216733 0.2387645600 -0.5140809322 C4 -0.1639421000 3 C10_0 C -0.3926317955 0.2530923025 -0.3426942614 C3 -0.1193350000 2 C2_0 C -0.1812472990 0.9260356849 -0.1763113670 C3 0.4659746000 2 H0_0 H -0.2411172385 0.7004080632 -0.1215646987 H 0.3325750000 0 C0_0 C -0.3501452095 0.3308316818 -0.1699702736 C2 0.5043514000 1 H1_0 H -0.4451807540 0.0644354307 -0.5191734227 H 0.0677642000 0 H2_0 H -0.3505355223 0.2030752432 -0.5287600242 H 0.0677642000 0 H3_0 H -0.4595076793 0.3623228655 -0.5703390273 H 0.0677642000 0 H8_0 H -0.4360561007 0.0943663963 -0.3501130016 H 0.1201610000 0 C3_0 C -0.1354616746 1.0583939595 -0.0871099430 C3 -0.3694294000 2 C7_0 C -0.1628360009 1.0052146820 -0.2514618023 C3 -0.1393062000 2 N2_0 N -0.3521245267 0.2800843617 -0.0984517888 N -0.4826460000 1 N1_0 N -0.1447165903 0.9948535850 -0.0032858303 N 0.6580224000 2 C4_0 C -0.0784344026 1.2612154596 -0.0779538766 C3 -0.0094750000 2 C6_0 C -0.1059882463 1.2047276792 -0.2405332891 C3 -0.1201610000 2 H7_0 H -0.1930412561 0.9099979293 -0.3201967087 H 0.1201610000 0 O0_0 O -0.1897878432 0.8034102073 -0.0050201805 O1 -0.3770620000 2 O1_0 O -0.1073876433 1.1258085986 0.0699751533 O1 -0.3770620000 2 C5_0 C -0.0633117970 1.3361573286 -0.1534808575 C3 -0.1201610000 2 H4_0 H -0.0474622795 1.3551774128 -0.0089749703 H 0.1201610000 0 H6_0 H -0.0954825690 1.2572007739 -0.3016962467 H 0.1201610000 0 H5_0 H -0.0190097545 1.4941242111 -0.1455526115 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1766 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.7165068350 _cell_length_b 8.1367897363 _cell_length_c 21.2174303730 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.8070328782 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1400493034 1.0260914403 0.5032532266 S2 -0.0456008000 3 C8_0 C -0.1070519266 0.8235594595 0.5191250774 C3 0.4517458000 2 C11_0 C -0.2153527498 0.9798634096 0.4276960038 C3 0.0995224000 2 N0_0 N -0.0499201157 0.7608319383 0.5752604151 N -0.5066723000 2 C9_0 C -0.1515685111 0.7240408100 0.4661897677 C3 -0.4854364000 2 C1_0 C -0.2716119368 1.1117962224 0.3868180799 C4 -0.1639421000 3 C10_0 C -0.2129080596 0.8151956137 0.4151562545 C3 -0.1193350000 2 C2_0 C 0.0070408817 0.8341878427 0.6289251557 C3 0.4659746000 2 H0_0 H -0.0445502735 0.6340277499 0.5781826084 H 0.3325750000 0 C0_0 C -0.1375158571 0.5530435437 0.4653640463 C2 0.5043514000 1 H1_0 H -0.2267806697 1.2142335657 0.3795578448 H 0.0677642000 0 H2_0 H -0.3244353491 1.1623381321 0.4099449254 H 0.0677642000 0 H3_0 H -0.3084311232 1.0619352408 0.3391020149 H 0.0677642000 0 H8_0 H -0.2535763937 0.7581640338 0.3705095549 H 0.1201610000 0 C3_0 C 0.0642605495 0.7352592401 0.6799393171 C3 -0.3694294000 2 C7_0 C 0.0148003863 1.0064537664 0.6374693464 C3 -0.1393062000 2 N2_0 N -0.1251358655 0.4107693313 0.4657521406 N -0.4826460000 1 N1_0 N 0.0632948316 0.5592445210 0.6784126610 N 0.6580224000 2 C4_0 C 0.1255648966 0.8087167618 0.7345058842 C3 -0.0094750000 2 C6_0 C 0.0745510767 1.0760511439 0.6920813076 C3 -0.1201610000 2 H7_0 H -0.0255874737 1.0882686824 0.6001739091 H 0.1201610000 0 O0_0 O 0.0039031601 0.4850257554 0.6337588153 O1 -0.3770620000 2 O1_0 O 0.1211901057 0.4815986179 0.7216317566 O1 -0.3770620000 2 C5_0 C 0.1309073079 0.9772864481 0.7411368683 C3 -0.1201610000 2 H4_0 H 0.1683026096 0.7268786175 0.7706578954 H 0.1201610000 0 H6_0 H 0.0780999868 1.2095829117 0.6963359452 H 0.1201610000 0 H5_0 H 0.1785767768 1.0329309849 0.7836112835 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1767 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.3016524667 _cell_length_b 11.0489980312 _cell_length_c 17.9503498818 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2619498094 0.7570757979 0.2529771783 S2 -0.0456008000 3 C8_0 C 0.2350543181 0.6630271102 0.3292499730 C3 0.4517458000 2 C11_0 C 0.2744316392 0.6374788688 0.1904385355 C3 0.0995224000 2 N0_0 N 0.2210134037 0.6976139867 0.4024579634 N -0.5066723000 2 C9_0 C 0.2363194417 0.5415077331 0.3058619521 C3 -0.4854364000 2 C1_0 C 0.2963779113 0.6634420925 0.1093520927 C4 -0.1639421000 3 C10_0 C 0.2592144021 0.5289345705 0.2268673391 C3 -0.1193350000 2 C2_0 C 0.2150793936 0.8098837522 0.4349706741 C3 0.4659746000 2 H0_0 H 0.2181505148 0.6294482404 0.4421642264 H 0.3325750000 0 C0_0 C 0.2181969996 0.4426176486 0.3552397743 C2 0.5043514000 1 H1_0 H 0.4400147204 0.7168185698 0.0976383065 H 0.0677642000 0 H2_0 H 0.1587166507 0.7145090710 0.0884587466 H 0.0677642000 0 H3_0 H 0.3062523029 0.5783628442 0.0783424899 H 0.0677642000 0 H8_0 H 0.2640058770 0.4418022549 0.1984934610 H 0.1201610000 0 C3_0 C 0.2161593299 0.8220794819 0.5146634025 C3 -0.3694294000 2 C7_0 C 0.2072655592 0.9185167913 0.3934936635 C3 -0.1393062000 2 N2_0 N 0.2033163750 0.3599103727 0.3958590924 N -0.4826460000 1 N1_0 N 0.2184437147 0.7200911608 0.5636795255 N 0.6580224000 2 C4_0 C 0.2142151421 0.9370275684 0.5484214144 C3 -0.0094750000 2 C6_0 C 0.2038049723 1.0303932041 0.4278017357 C3 -0.1201610000 2 H7_0 H 0.1993818107 0.9152872099 0.3331396612 H 0.1201610000 0 O0_0 O 0.2132516352 0.6143544413 0.5361513519 O1 -0.3770620000 2 O1_0 O 0.2247568576 0.7364840672 0.6324866457 O1 -0.3770620000 2 C5_0 C 0.2085525968 1.0406250660 0.5057245073 C3 -0.1201610000 2 H4_0 H 0.2163200344 0.9405212697 0.6089872193 H 0.1201610000 0 H6_0 H 0.1965730795 1.1119925387 0.3937320327 H 0.1201610000 0 H5_0 H 0.2064359930 1.1291992547 0.5318548478 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1768 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.5424189936 _cell_length_b 4.8493114263 _cell_length_c 13.8084299276 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.2927063954 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2875703668 0.1983357256 -0.5002111968 S2 -0.0456008000 3 C8_0 C -0.2983948245 0.4477807787 -0.5831741793 C3 0.4517458000 2 C11_0 C -0.3774935195 0.2526874395 -0.4134559009 C3 0.0995224000 2 N0_0 N -0.2483416517 0.5134148425 -0.6777337824 N -0.5066723000 2 C9_0 C -0.3700523161 0.5731557165 -0.5425451017 C3 -0.4854364000 2 C1_0 C -0.4042453592 0.0814083135 -0.3190558678 C4 -0.1639421000 3 C10_0 C -0.4140594959 0.4599055631 -0.4464498836 C3 -0.1193350000 2 C2_0 C -0.1813376981 0.3952542782 -0.7343353532 C3 0.4659746000 2 H0_0 H -0.2659175824 0.6615041606 -0.7193963243 H 0.3325750000 0 C0_0 C -0.3958613537 0.7812807986 -0.5944903385 C2 0.5043514000 1 H1_0 H -0.3950740548 0.1885284287 -0.2538188955 H 0.0677642000 0 H2_0 H -0.3753250092 -0.1188117881 -0.3289611393 H 0.0677642000 0 H3_0 H -0.4656078531 0.0436433213 -0.3003727421 H 0.0677642000 0 H8_0 H -0.4712150866 0.5307166405 -0.4046412570 H 0.1201610000 0 C3_0 C -0.1461834440 0.4678966291 -0.8399884436 C3 -0.3694294000 2 C7_0 C -0.1430160999 0.1953128652 -0.6940130142 C3 -0.1393062000 2 N2_0 N -0.4167943758 0.9528905805 -0.6388451271 N -0.4826460000 1 N1_0 N -0.1766504424 0.6739724169 -0.8904416809 N 0.6580224000 2 C4_0 C -0.0794113395 0.3346661030 -0.8997473473 C3 -0.0094750000 2 C6_0 C -0.0768571830 0.0700373177 -0.7540883169 C3 -0.1201610000 2 H7_0 H -0.1649398939 0.1385795079 -0.6137222147 H 0.1201610000 0 O0_0 O -0.2362765065 0.8029544004 -0.8397031790 O1 -0.3770620000 2 O1_0 O -0.1440604759 0.7232879727 -0.9831290920 O1 -0.3770620000 2 C5_0 C -0.0444228566 0.1370876006 -0.8582682171 C3 -0.1201610000 2 H4_0 H -0.0567015482 0.3938608964 -0.9797444646 H 0.1201610000 0 H6_0 H -0.0496454840 -0.0817087329 -0.7189813000 H 0.1201610000 0 H5_0 H 0.0079471704 0.0389138678 -0.9052683642 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1769 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 36.8583219327 _cell_length_b 5.6054092177 _cell_length_c 5.9610996883 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.2236922021 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0946252844 1.1075614509 0.5567306338 S2 -0.0456008000 3 C8_0 C 0.1058455506 0.9261262639 0.7883943545 C3 0.4517458000 2 C11_0 C 0.0572994062 0.9317906737 0.4573923630 C3 0.0995224000 2 N0_0 N 0.1336504404 0.9560278806 0.9573785060 N -0.5066723000 2 C9_0 C 0.0811896916 0.7348390496 0.7868246613 C3 -0.4854364000 2 C1_0 C 0.0332963164 0.9956380817 0.2484062730 C4 -0.1639421000 3 C10_0 C 0.0541653187 0.7406933330 0.5964939036 C3 -0.1193350000 2 C2_0 C 0.1609418129 1.1216993754 0.9931970138 C3 0.4659746000 2 H0_0 H 0.1348873008 0.8341614261 1.0893426630 H 0.3325750000 0 C0_0 C 0.0826850069 0.5646902573 0.9612008586 C2 0.5043514000 1 H1_0 H 0.0488811791 1.0256875486 0.1044019460 H 0.0677642000 0 H2_0 H 0.0176621538 1.1598706605 0.2699009334 H 0.0677642000 0 H3_0 H 0.0137302293 0.8507245958 0.2071174141 H 0.0677642000 0 H8_0 H 0.0332920391 0.6041056653 0.5643738288 H 0.1201610000 0 C3_0 C 0.1860029264 1.1103954194 1.1949929919 C3 -0.3694294000 2 C7_0 C 0.1664645053 1.3073961595 0.8401024519 C3 -0.1393062000 2 N2_0 N 0.0841098868 0.4284848538 1.1110327449 N -0.4826460000 1 N1_0 N 0.1839347313 0.9302250969 1.3639104741 N 0.6580224000 2 C4_0 C 0.2142218675 1.2786504774 1.2361630729 C3 -0.0094750000 2 C6_0 C 0.1945925961 1.4704554592 0.8831202525 C3 -0.1201610000 2 H7_0 H 0.1485508777 1.3246421222 0.6834879233 H 0.1201610000 0 O0_0 O 0.2067667085 0.9311498580 1.5347092173 O1 -0.3770620000 2 O1_0 O 0.1589852924 0.7738881841 1.3392526476 O1 -0.3770620000 2 C5_0 C 0.2187232330 1.4572041354 1.0822087045 C3 -0.1201610000 2 H4_0 H 0.2324803294 1.2634361904 1.3913091951 H 0.1201610000 0 H6_0 H 0.1976942849 1.6105728970 0.7596004667 H 0.1201610000 0 H5_0 H 0.2408391941 1.5854803024 1.1156536453 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1770 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 3.9248728581 _cell_length_b 8.6937962438 _cell_length_c 17.5773973109 _cell_angle_alpha 83.8922389438 _cell_angle_beta 83.5791444383 _cell_angle_gamma 90.1562081894 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7680769657 0.1268540379 0.2075238965 S2 -0.0456008000 3 C8_0 C 0.8927509924 -0.0613912051 0.1984020808 C3 0.4517458000 2 C11_0 C 0.9732964776 0.1954362141 0.1176276761 C3 0.0995224000 2 N0_0 N 0.8008167337 -0.1905093084 0.2489208567 N -0.5066723000 2 C9_0 C 1.0961786539 -0.0684804699 0.1280082981 C3 -0.4854364000 2 C1_0 C 0.9630993910 0.3619924096 0.0885237688 C4 -0.1639421000 3 C10_0 C 1.1354217293 0.0780951506 0.0827383079 C3 -0.1193350000 2 C2_0 C 0.6129830795 -0.2066150130 0.3197080680 C3 0.4659746000 2 H0_0 H 0.8638693457 -0.2968347881 0.2301429261 H 0.3325750000 0 C0_0 C 1.2588995698 -0.2039261995 0.1064358284 C2 0.5043514000 1 H1_0 H 1.1116711694 0.3806924920 0.0316171878 H 0.0677642000 0 H2_0 H 1.0735832968 0.4357358603 0.1266524850 H 0.0677642000 0 H3_0 H 0.7009589287 0.4018942151 0.0830836975 H 0.0677642000 0 H8_0 H 1.2838497513 0.0964883348 0.0264395551 H 0.1201610000 0 C3_0 C 0.5140620514 -0.3570346633 0.3577846064 C3 -0.3694294000 2 C7_0 C 0.5054747591 -0.0786090883 0.3594533074 C3 -0.1393062000 2 N2_0 N 1.4079857032 -0.3137803533 0.0890960378 N -0.4826460000 1 N1_0 N 0.6095659337 -0.4981815833 0.3253380451 N 0.6580224000 2 C4_0 C 0.3201935550 -0.3732616385 0.4304474527 C3 -0.0094750000 2 C6_0 C 0.3153945525 -0.0980708303 0.4310094772 C3 -0.1201610000 2 H7_0 H 0.5782749974 0.0383884579 0.3346663365 H 0.1201610000 0 O0_0 O 0.8078030351 -0.4903227409 0.2629687935 O1 -0.3770620000 2 O1_0 O 0.4983168816 -0.6243602120 0.3595659549 O1 -0.3770620000 2 C5_0 C 0.2207699800 -0.2458178998 0.4677109205 C3 -0.1201610000 2 H4_0 H 0.2563248062 -0.4904219302 0.4562846852 H 0.1201610000 0 H6_0 H 0.2436889274 0.0048294891 0.4590624930 H 0.1201610000 0 H5_0 H 0.0752193960 -0.2605117309 0.5246013643 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1771 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.3360050974 _cell_length_b 8.3515257994 _cell_length_c 13.9750433476 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.2100646469 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2669756287 0.4297823155 0.2411973282 S2 -0.0456008000 3 C8_0 C -0.1853702029 0.6037136070 0.2844317148 C3 0.4517458000 2 C11_0 C -0.4022582199 0.5320026048 0.1783245981 C3 0.0995224000 2 N0_0 N -0.0631702833 0.6161682256 0.3413738267 N -0.5066723000 2 C9_0 C -0.2627688075 0.7371422048 0.2511572877 C3 -0.4854364000 2 C1_0 C -0.5143895940 0.4404992186 0.1196585222 C4 -0.1639421000 3 C10_0 C -0.3855172991 0.6938871960 0.1905290484 C3 -0.1193350000 2 C2_0 C 0.0239067799 0.5019844520 0.3852182370 C3 0.4659746000 2 H0_0 H -0.0269117791 0.7305818337 0.3566906823 H 0.3325750000 0 C0_0 C -0.2211388246 0.8951815309 0.2759793948 C2 0.5043514000 1 H1_0 H -0.5915894156 0.5234912852 0.0870726435 H 0.0677642000 0 H2_0 H -0.5432940448 0.3538486875 0.1672376300 H 0.0677642000 0 H3_0 H -0.4963685093 0.3725821809 0.0581900356 H 0.0677642000 0 H8_0 H -0.4582419244 0.7806365624 0.1564427938 H 0.1201610000 0 C3_0 C 0.1487826048 0.5473830971 0.4405800709 C3 -0.3694294000 2 C7_0 C -0.0031315366 0.3365349266 0.3796222466 C3 -0.1393062000 2 N2_0 N -0.1847342681 1.0256783966 0.2978829495 N -0.4826460000 1 N1_0 N 0.1891848619 0.7109570214 0.4526401068 N 0.6580224000 2 C4_0 C 0.2385552085 0.4306953935 0.4853322472 C3 -0.0094750000 2 C6_0 C 0.0861943642 0.2239315646 0.4251580523 C3 -0.1201610000 2 H7_0 H -0.0957049545 0.2922520525 0.3401444052 H 0.1201610000 0 O0_0 O 0.1105652713 0.8212684943 0.4181879481 O1 -0.3770620000 2 O1_0 O 0.3007735653 0.7418958602 0.4963588509 O1 -0.3770620000 2 C5_0 C 0.2082187140 0.2701035089 0.4780266610 C3 -0.1201610000 2 H4_0 H 0.3318446012 0.4719197745 0.5258665816 H 0.1201610000 0 H6_0 H 0.0606585982 0.0977675001 0.4193294252 H 0.1201610000 0 H5_0 H 0.2775210530 0.1799689119 0.5125676486 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1772 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I b a 2' _symmetry_Int_Tables_number 45 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,-y+1/2,z+1/2 7 x,-y,z+1/2 8 -x,y,z+1/2 _cell_length_a 19.8719290889 _cell_length_b 13.8100165233 _cell_length_c 8.7846919326 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7910725301 -0.1051136705 1.5682738968 S2 -0.0456008000 3 C8_0 C -0.8083658601 -0.1387183470 1.7541224182 C3 0.4517458000 2 C11_0 C -0.8749799186 -0.1146289526 1.5127962502 C3 0.0995224000 2 N0_0 N -0.7645047230 -0.1414803860 1.8748497088 N -0.5066723000 2 C9_0 C -0.8773657838 -0.1580345225 1.7695389953 C3 -0.4854364000 2 C1_0 C -0.8958457378 -0.0978103443 1.3518395341 C4 -0.1639421000 3 C10_0 C -0.9143358002 -0.1432802039 1.6322899244 C3 -0.1193350000 2 C2_0 C -0.6961053685 -0.1307651297 1.8822030510 C3 0.4659746000 2 H0_0 H -0.7852269866 -0.1492765491 1.9823516662 H 0.3325750000 0 C0_0 C -0.9070672167 -0.1875498000 1.9071865309 C2 0.5043514000 1 H1_0 H -0.8913629654 -0.1638751563 1.2829913177 H 0.0677642000 0 H2_0 H -0.8656022749 -0.0419447038 1.2956821453 H 0.0677642000 0 H3_0 H -0.9487756229 -0.0751052686 1.3492059517 H 0.0677642000 0 H8_0 H -0.9682259166 -0.1562943718 1.6222924127 H 0.1201610000 0 C3_0 C -0.6628086469 -0.1213320701 2.0265854279 C3 -0.3694294000 2 C7_0 C -0.6548571000 -0.1287102137 1.7513711152 C3 -0.1393062000 2 N2_0 N -0.9325395704 -0.2120306332 2.0210853504 N -0.4826460000 1 N1_0 N -0.6980004437 -0.1246351268 2.1690572666 N 0.6580224000 2 C4_0 C -0.5926947903 -0.1092103405 2.0345289495 C3 -0.0094750000 2 C6_0 C -0.5859388247 -0.1171068899 1.7622098251 C3 -0.1201610000 2 H7_0 H -0.6768883491 -0.1400032989 1.6393997541 H 0.1201610000 0 O0_0 O -0.6668958899 -0.1086820149 2.2895849621 O1 -0.3770620000 2 O1_0 O -0.7605147139 -0.1438359041 2.1694192464 O1 -0.3770620000 2 C5_0 C -0.5540629777 -0.1068300565 1.9039942603 C3 -0.1201610000 2 H4_0 H -0.5704649818 -0.1033785722 2.1472481180 H 0.1201610000 0 H6_0 H -0.5564440319 -0.1192677571 1.6578951051 H 0.1201610000 0 H5_0 H -0.4995941155 -0.0995311888 1.9113146539 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1773 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.9959719245 _cell_length_b 3.8973908490 _cell_length_c 21.0953567343 _cell_angle_alpha 90.0000000000 _cell_angle_beta 141.8037935397 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0960226713 0.3045421936 0.7305079250 S2 -0.0456008000 3 C8_0 C -0.0142168163 0.1703060365 0.6402650907 C3 0.4517458000 2 C11_0 C 0.1023178458 0.1636435926 0.6581268466 C3 0.0995224000 2 N0_0 N -0.0687233450 0.2058764661 0.6436847545 N -0.5066723000 2 C9_0 C -0.0442723570 0.0142891173 0.5572367978 C3 -0.4854364000 2 C1_0 C 0.1859853100 0.2170768724 0.6951705817 C4 -0.1639421000 3 C10_0 C 0.0231548448 0.0120212477 0.5692569165 C3 -0.1193350000 2 C2_0 C -0.0534654237 0.3386804518 0.7163474403 C3 0.4659746000 2 H0_0 H -0.1342757689 0.1158199459 0.5808064300 H 0.3325750000 0 C0_0 C -0.1313834660 -0.1246496660 0.4729918643 C2 0.5043514000 1 H1_0 H 0.2444102388 0.1023433279 0.7714487605 H 0.0677642000 0 H2_0 H 0.2005377198 0.4910213501 0.7015574663 H 0.0677642000 0 H3_0 H 0.1783233146 0.0996606223 0.6413686807 H 0.0677642000 0 H8_0 H 0.0130634250 -0.1059893343 0.5140244152 H 0.1201610000 0 C3_0 C -0.1245731946 0.3419728598 0.6989709894 C3 -0.3694294000 2 C7_0 C 0.0304128427 0.4764587677 0.8104944271 C3 -0.1393062000 2 N2_0 N -0.2039639741 -0.2412147814 0.4040792190 N -0.4826460000 1 N1_0 N -0.2130018101 0.2100629899 0.6073286393 N 0.6580224000 2 C4_0 C -0.1095168726 0.4703503595 0.7737829104 C3 -0.0094750000 2 C6_0 C 0.0434373670 0.6048271919 0.8825607407 C3 -0.1201610000 2 H7_0 H 0.0872558408 0.4796966204 0.8288066502 H 0.1201610000 0 O0_0 O -0.2292444098 0.0686741096 0.5398550285 O1 -0.3770620000 2 O1_0 O -0.2723316611 0.2335862859 0.5960023454 O1 -0.3770620000 2 C5_0 C -0.0264177080 0.5997116788 0.8650735883 C3 -0.1201610000 2 H4_0 H -0.1653267542 0.4619544474 0.7572305957 H 0.1201610000 0 H6_0 H 0.1095218059 0.7053770487 0.9541474415 H 0.1201610000 0 H5_0 H -0.0153803224 0.6952767810 0.9227654156 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1774 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.7570666390 _cell_length_b 8.5243471241 _cell_length_c 20.8966995223 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.8047386749 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0665764843 0.6649260226 -0.6302028876 S2 -0.0456008000 3 C8_0 C -0.0845579573 0.8275169429 -0.6805589893 C3 0.4517458000 2 C11_0 C -0.0067981037 0.7731310062 -0.5638384168 C3 0.0995224000 2 N0_0 N -0.1314992765 0.8331995256 -0.7444520717 N -0.5066723000 2 C9_0 C -0.0466484331 0.9618411134 -0.6457482978 C3 -0.4854364000 2 C1_0 C 0.0319935525 0.6977771426 -0.4997457146 C4 -0.1639421000 3 C10_0 C -0.0017097834 0.9279072078 -0.5800247744 C3 -0.1193350000 2 C2_0 C -0.1566884025 0.7187086924 -0.7907235569 C3 0.4659746000 2 H0_0 H -0.1469696785 0.9438893125 -0.7644281611 H 0.3325750000 0 C0_0 C -0.0581439340 1.1151308692 -0.6712422071 C2 0.5043514000 1 H1_0 H 0.0758634455 0.7831526650 -0.4672597202 H 0.0677642000 0 H2_0 H 0.0805262361 0.5977573883 -0.5041059069 H 0.0677642000 0 H3_0 H -0.0279353944 0.6564750132 -0.4757184372 H 0.0677642000 0 H8_0 H 0.0355709978 1.0159963981 -0.5466040598 H 0.1201610000 0 C3_0 C -0.1982366737 0.7611237281 -0.8566756821 C3 -0.3694294000 2 C7_0 C -0.1417863218 0.5571847989 -0.7774548081 C3 -0.1393062000 2 N2_0 N -0.0707280251 1.2438271642 -0.6906213271 N -0.4826460000 1 N1_0 N -0.2137672917 0.9210389897 -0.8774662606 N 0.6580224000 2 C4_0 C -0.2232638696 0.6449259894 -0.9047387575 C3 -0.0094750000 2 C6_0 C -0.1666466674 0.4450009102 -0.8256134224 C3 -0.1201610000 2 H7_0 H -0.1085602940 0.5163971154 -0.7289845955 H 0.1201610000 0 O0_0 O -0.1936451416 1.0306479640 -0.8359201618 O1 -0.3770620000 2 O1_0 O -0.2460037104 0.9505617491 -0.9360698368 O1 -0.3770620000 2 C5_0 C -0.2083116055 0.4878840237 -0.8897901280 C3 -0.1201610000 2 H4_0 H -0.2537039888 0.6819842969 -0.9541596601 H 0.1201610000 0 H6_0 H -0.1527137201 0.3221040105 -0.8128395454 H 0.1201610000 0 H5_0 H -0.2285133158 0.3990132349 -0.9274200130 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1775 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1773911087 _cell_length_b 30.5894666975 _cell_length_c 19.1352193878 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.0791899974 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1298117263 0.2925983624 0.8044979000 S2 -0.0456008000 3 C8_0 C -0.1093646776 0.3470450673 0.7833307326 C3 0.4517458000 2 C11_0 C 0.1752740789 0.2972312258 0.8822745423 C3 0.0995224000 2 N0_0 N -0.2999618769 0.3683064947 0.7254603771 N -0.5066723000 2 C9_0 C 0.1341124492 0.3680817875 0.8352772126 C3 -0.4854364000 2 C1_0 C 0.2812243483 0.2580478147 0.9279756356 C4 -0.1639421000 3 C10_0 C 0.2921087625 0.3391313942 0.8910933546 C3 -0.1193350000 2 C2_0 C -0.5427209165 0.3537205927 0.6696494416 C3 0.4659746000 2 H0_0 H -0.2715661585 0.4019433584 0.7232299406 H 0.3325750000 0 C0_0 C 0.2198912214 0.4124100681 0.8312120441 C2 0.5043514000 1 H1_0 H 0.0731780882 0.2422633474 0.9441584229 H 0.0677642000 0 H2_0 H 0.4600598836 0.2678519545 0.9766881773 H 0.0677642000 0 H3_0 H 0.3953944533 0.2336310029 0.8990297956 H 0.0677642000 0 H8_0 H 0.4926465332 0.3490260859 0.9350404700 H 0.1201610000 0 C3_0 C -0.7257390817 0.3843405466 0.6191865960 C3 -0.3694294000 2 C7_0 C -0.6293165944 0.3091207105 0.6583960377 C3 -0.1393062000 2 N2_0 N 0.2973973265 0.4490296202 0.8276580163 N -0.4826460000 1 N1_0 N -0.6777279369 0.4307395776 0.6263266932 N 0.6580224000 2 C4_0 C -0.9691021322 0.3699343653 0.5603012001 C3 -0.0094750000 2 C6_0 C -0.8710359461 0.2956225221 0.6004455653 C3 -0.1201610000 2 H7_0 H -0.5056535587 0.2841113546 0.6951105844 H 0.1201610000 0 O0_0 O -0.4388871088 0.4456022366 0.6733335173 O1 -0.3770620000 2 O1_0 O -0.8737467229 0.4555714665 0.5861281774 O1 -0.3770620000 2 C5_0 C -1.0406491761 0.3259930796 0.5502501850 C3 -0.1201610000 2 H4_0 H -1.0995001299 0.3945284131 0.5236120077 H 0.1201610000 0 H6_0 H -0.9279936418 0.2608520163 0.5941474806 H 0.1201610000 0 H5_0 H -1.2310304860 0.3152272258 0.5047132546 H 0.1201610000 0 N2_1 N 0.3205575974 0.2122147410 0.7557806915 N -0.4826460000 1 C0_1 C 0.3904021340 0.1774717131 0.7803930652 C2 0.5043514000 1 C9_1 C 0.4740830606 0.1346786325 0.8048037925 C3 -0.4854364000 2 C8_1 C 0.6118424126 0.1051713188 0.7635165673 C3 0.4517458000 2 C10_1 C 0.4150290079 0.1153355075 0.8685515086 C3 -0.1193350000 2 S0_1 S 0.6571934364 0.0542982777 0.8036477903 S2 -0.0456008000 3 N0_1 N 0.6860855584 0.1179798791 0.7004079124 N -0.5066723000 2 C11_1 C 0.5009945729 0.0720995771 0.8758749831 C3 0.0995224000 2 H8_1 H 0.3026492256 0.1327319834 0.9065193187 H 0.1201610000 0 C2_1 C 0.8277703169 0.0972818946 0.6517116724 C3 0.4659746000 2 H0_1 H 0.6372847775 0.1505306754 0.6860110056 H 0.3325750000 0 C1_1 C 0.4612642127 0.0413772475 0.9336899398 C4 -0.1639421000 3 C3_1 C 0.8928912288 0.1214392809 0.5921072599 C3 -0.3694294000 2 C7_1 C 0.9174668554 0.0526886208 0.6564475540 C3 -0.1393062000 2 H1_1 H 0.6979630971 0.0291768364 0.9647437777 H 0.0677642000 0 H2_1 H 0.3133078335 0.0127670882 0.9117684455 H 0.0677642000 0 H3_1 H 0.3356892053 0.0582501711 0.9704651844 H 0.0677642000 0 N1_1 N 0.8247986784 0.1672669124 0.5822281123 N 0.6580224000 2 C4_1 C 1.0309031157 0.1007558891 0.5402120136 C3 -0.0094750000 2 C6_1 C 1.0585535045 0.0331873721 0.6054793702 C3 -0.1201610000 2 H7_1 H 0.8708943564 0.0325132437 0.6998810531 H 0.1201610000 0 O0_1 O 0.6726977263 0.1870526043 0.6230899912 O1 -0.3770620000 2 O1_1 O 0.9167343820 0.1869310601 0.5330622746 O1 -0.3770620000 2 C5_1 C 1.1129412318 0.0569667621 0.5463114420 C3 -0.1201610000 2 H4_1 H 1.0726942723 0.1205265124 0.4958535357 H 0.1201610000 0 H6_1 H 1.1281169387 -0.0011420900 0.6123677022 H 0.1201610000 0 H5_1 H 1.2224839841 0.0413794493 0.5061414188 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1776 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.6922518613 _cell_length_b 14.4070191421 _cell_length_c 22.0671091554 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.8401889931 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2333139636 -0.3904119671 0.7476818066 S2 -0.0456008000 3 C8_0 C -1.2512799427 -0.3043888357 0.6948838652 C3 0.4517458000 2 C11_0 C -1.2511159755 -0.3114538056 0.8087246349 C3 0.0995224000 2 N0_0 N -1.2283793559 -0.3163649365 0.6316412387 N -0.5066723000 2 C9_0 C -1.2711997313 -0.2175014473 0.7242251486 C3 -0.4854364000 2 C1_0 C -1.2470449341 -0.3436370555 0.8725389175 C4 -0.1639421000 3 C10_0 C -1.2703755367 -0.2229510250 0.7888734863 C3 -0.1193350000 2 C2_0 C -1.2489843890 -0.3937602266 0.5980201554 C3 0.4659746000 2 H0_0 H -1.1782457532 -0.2611282388 0.6027606030 H 0.3325750000 0 C0_0 C -1.2945424430 -0.1348440676 0.6930024372 C2 0.5043514000 1 H1_0 H -1.3596900651 -0.3903061393 0.8921697438 H 0.0677642000 0 H2_0 H -1.2570807549 -0.2834253830 0.9035462891 H 0.0677642000 0 H3_0 H -1.1239648748 -0.3824961685 0.8720582625 H 0.0677642000 0 H8_0 H -1.2899513434 -0.1630694615 0.8198407214 H 0.1201610000 0 C3_0 C -1.1856948548 -0.3949427141 0.5313152281 C3 -0.3694294000 2 C7_0 C -1.3366469623 -0.4745904248 0.6264203569 C3 -0.1393062000 2 N2_0 N -1.3153244228 -0.0663350728 0.6670448826 N -0.4826460000 1 N1_0 N -1.0863876549 -0.3194296065 0.4970950885 N 0.6580224000 2 C4_0 C -1.2169516022 -0.4718113705 0.4961159715 C3 -0.0094750000 2 C6_0 C -1.3638531133 -0.5499488855 0.5909574782 C3 -0.1201610000 2 H7_0 H -1.3907888327 -0.4756948555 0.6768210621 H 0.1201610000 0 O0_0 O -1.0214310429 -0.3276120539 0.4399971837 O1 -0.3770620000 2 O1_0 O -1.0657234109 -0.2453336670 0.5258953230 O1 -0.3770620000 2 C5_0 C -1.3056887038 -0.5489920986 0.5255140238 C3 -0.1201610000 2 H4_0 H -1.1708546338 -0.4675887962 0.4454292080 H 0.1201610000 0 H6_0 H -1.4360274053 -0.6100389573 0.6144670890 H 0.1201610000 0 H5_0 H -1.3329743989 -0.6082342774 0.4986910650 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1777 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2225064090 _cell_length_b 9.2903366879 _cell_length_c 32.0324533720 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.9205323816 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9482383681 0.2649384455 -0.9642104805 S2 -0.0456008000 3 C8_0 C -1.0337010139 0.2858188657 -0.9189532725 C3 0.4517458000 2 C11_0 C -0.8494991763 0.4311369101 -0.9579151050 C3 0.0995224000 2 N0_0 N -1.1256170469 0.1869031406 -0.9013456047 N -0.5066723000 2 C9_0 C -0.9859363496 0.4184368714 -0.8997100545 C3 -0.4854364000 2 C1_0 C -0.7434876229 0.4803195564 -0.9885743068 C4 -0.1639421000 3 C10_0 C -0.8816752118 0.4995389955 -0.9223708386 C3 -0.1193350000 2 C2_0 C -1.2120165467 0.0683451483 -0.9181978417 C3 0.4659746000 2 H0_0 H -1.1380502998 0.2027455261 -0.8700437650 H 0.3325750000 0 C0_0 C -1.0381844355 0.4617202784 -0.8619899267 C2 0.5043514000 1 H1_0 H -0.6218605468 0.4277366663 -0.9823654048 H 0.0677642000 0 H2_0 H -0.7239763928 0.5968835147 -0.9852462796 H 0.0677642000 0 H3_0 H -0.7992488001 0.4580208684 -1.0215987518 H 0.0677642000 0 H8_0 H -0.8331403038 0.6056121182 -0.9127151274 H 0.1201610000 0 C3_0 C -1.2887928321 -0.0249555213 -0.8916466649 C3 -0.3694294000 2 C7_0 C -1.2328780083 0.0331539380 -0.9616131664 C3 -0.1393062000 2 N2_0 N -1.0823817343 0.4944660979 -0.8304183544 N -0.4826460000 1 N1_0 N -1.2843035269 0.0018000977 -0.8473995358 N 0.6580224000 2 C4_0 C -1.3780017314 -0.1464639011 -0.9087045579 C3 -0.0094750000 2 C6_0 C -1.3232790720 -0.0861059879 -0.9777525328 C3 -0.1201610000 2 H7_0 H -1.1828101339 0.1021079323 -0.9837480845 H 0.1201610000 0 O0_0 O -1.2211890111 0.1183687354 -0.8313351420 O1 -0.3770620000 2 O1_0 O -1.3436035126 -0.0886675740 -0.8254176322 O1 -0.3770620000 2 C5_0 C -1.3953479123 -0.1780257100 -0.9512887624 C3 -0.1201610000 2 H4_0 H -1.4366272314 -0.2117918929 -0.8874448961 H 0.1201610000 0 H6_0 H -1.3405291186 -0.1058824140 -1.0117739146 H 0.1201610000 0 H5_0 H -1.4672536737 -0.2711854240 -0.9640746137 H 0.1201610000 0 N2_1 N -1.1995415702 0.0979727070 -1.0607204866 N -0.4826460000 1 C0_1 C -1.1940217895 0.0803432493 -1.0966715407 C2 0.5043514000 1 C9_1 C -1.1851922016 0.0637326621 -1.1399136174 C3 -0.4854364000 2 C8_1 C -1.2511441006 -0.0536604580 -1.1648079789 C3 0.4517458000 2 C10_1 C -1.1056836047 0.1657186434 -1.1630675272 C3 -0.1193350000 2 S0_1 S -1.2150796372 -0.0321480880 -1.2159862942 S2 -0.0456008000 3 N0_1 N -1.3361986500 -0.1642720739 -1.1500093416 N -0.5066723000 2 C11_1 C -1.1111818758 0.1295386324 -1.2046452024 C3 0.0995224000 2 H8_1 H -1.0445084874 0.2622408182 -1.1490876182 H 0.1201610000 0 C2_1 C -1.3800431256 -0.2979633101 -1.1664275623 C3 0.4659746000 2 H0_1 H -1.3696953892 -0.1515520568 -1.1204774597 H 0.3325750000 0 C1_1 C -1.0416596996 0.2080568616 -1.2380725565 C4 -0.1639421000 3 C3_1 C -1.4695864431 -0.3957071549 -1.1441722317 C3 -0.3694294000 2 C7_1 C -1.3378859388 -0.3487202257 -1.2047638778 C3 -0.1393062000 2 H1_1 H -0.9668756488 0.1366279214 -1.2544612437 H 0.0677642000 0 H2_1 H -1.1386725211 0.2530349010 -1.2625258950 H 0.0677642000 0 H3_1 H -0.9648888825 0.2970208707 -1.2233071475 H 0.0677642000 0 N1_1 N -1.5149640540 -0.3615496575 -1.1040821218 N 0.6580224000 2 C4_1 C -1.5121242103 -0.5338330812 -1.1603248295 C3 -0.0094750000 2 C6_1 C -1.3771147976 -0.4866534861 -1.2195398417 C3 -0.1201610000 2 H7_1 H -1.2677772415 -0.2802225311 -1.2226698671 H 0.1201610000 0 O0_1 O -1.5913553292 -0.4515811869 -1.0860797297 O1 -0.3770620000 2 O1_1 O -1.4742382822 -0.2400875923 -1.0871747391 O1 -0.3770620000 2 C5_1 C -1.4648235102 -0.5809289204 -1.1972840223 C3 -0.1201610000 2 H4_1 H -1.5847462157 -0.6012381101 -1.1428473160 H 0.1201610000 0 H6_1 H -1.3393664624 -0.5201441746 -1.2490893141 H 0.1201610000 0 H5_1 H -1.4965828817 -0.6892657808 -1.2088595770 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1778 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.1568533735 _cell_length_b 7.1035838370 _cell_length_c 24.0033302290 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5961072914 0.5713050411 0.7593303266 S2 -0.0456008000 3 C8_0 C -0.6813537963 0.5936079144 0.8106482868 C3 0.4517458000 2 C11_0 C -0.6800207231 0.5375542439 0.7070558753 C3 0.0995224000 2 N0_0 N -0.6666353927 0.6428120415 0.8650736942 N -0.5066723000 2 C9_0 C -0.7716861813 0.5754924423 0.7873825016 C3 -0.4854364000 2 C1_0 C -0.6498701165 0.5019093004 0.6485672396 C4 -0.1639421000 3 C10_0 C -0.7693422442 0.5449043381 0.7285588205 C3 -0.1193350000 2 C2_0 C -0.5863293888 0.6417189928 0.8968501064 C3 0.4659746000 2 H0_0 H -0.7223132134 0.7056922233 0.8860519587 H 0.3325750000 0 C0_0 C -0.8538334514 0.5906702595 0.8201453820 C2 0.5043514000 1 H1_0 H -0.7119027002 0.4876223918 0.6215933248 H 0.0677642000 0 H2_0 H -0.6079443175 0.3723559028 0.6449555255 H 0.0677642000 0 H3_0 H -0.6054617093 0.6152386743 0.6318452483 H 0.0677642000 0 H8_0 H -0.8327326932 0.5272434638 0.7034960337 H 0.1201610000 0 C3_0 C -0.5835266251 0.7407576090 0.9487865409 C3 -0.3694294000 2 C7_0 C -0.5043687505 0.5415876039 0.8812963083 C3 -0.1393062000 2 N2_0 N -0.9206264449 0.6041278400 0.8487401734 N -0.4826460000 1 N1_0 N -0.6646237331 0.8356413242 0.9711048917 N 0.6580224000 2 C4_0 C -0.5001699918 0.7473727364 0.9805036476 C3 -0.0094750000 2 C6_0 C -0.4237646474 0.5465963998 0.9139603781 C3 -0.1201610000 2 H7_0 H -0.5068449245 0.4515136964 0.8446490378 H 0.1201610000 0 O0_0 O -0.7414842901 0.8354448368 0.9436876750 O1 -0.3770620000 2 O1_0 O -0.6587413833 0.9161289897 1.0170213517 O1 -0.3770620000 2 C5_0 C -0.4199044275 0.6535835850 0.9630675474 C3 -0.1201610000 2 H4_0 H -0.5012256328 0.8255062147 1.0194748681 H 0.1201610000 0 H6_0 H -0.3626512718 0.4628274103 0.9016738514 H 0.1201610000 0 H5_0 H -0.3558274837 0.6583046915 0.9880765536 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1779 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8528370437 _cell_length_b 14.5924726970 _cell_length_c 21.4529675431 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9311622208 0.9222617505 0.3551925492 S2 -0.0456008000 3 C8_0 C 0.8685084501 0.8065649328 0.3427281428 C3 0.4517458000 2 C11_0 C 0.7706504820 0.9170337822 0.4306152405 C3 0.0995224000 2 N0_0 N 0.9677121191 0.7593904241 0.2902709732 N -0.5066723000 2 C9_0 C 0.7282074614 0.7654212414 0.3961557145 C3 -0.4854364000 2 C1_0 C 0.7393345805 1.0017774103 0.4690654584 C4 -0.1639421000 3 C10_0 C 0.6750374214 0.8295101931 0.4456878460 C3 -0.1193350000 2 C2_0 C 1.0281020606 0.7918334804 0.2311080063 C3 0.4659746000 2 H0_0 H 1.0288992024 0.6907037693 0.2946902875 H 0.3325750000 0 C0_0 C 0.6441483082 0.6715364807 0.3995377728 C2 0.5043514000 1 H1_0 H 0.5841077510 1.0540389788 0.4448480458 H 0.0677642000 0 H2_0 H 0.9941681359 1.0320186948 0.4793346659 H 0.0677642000 0 H3_0 H 0.6172267043 0.9846393044 0.5137156528 H 0.0677642000 0 H8_0 H 0.5625675071 0.8111107752 0.4904327059 H 0.1201610000 0 C3_0 C 1.2016746665 0.7361949989 0.1858601576 C3 -0.3694294000 2 C7_0 C 0.9202466081 0.8798829290 0.2117157925 C3 -0.1393062000 2 N2_0 N 0.5718239967 0.5936824407 0.4025873756 N -0.4826460000 1 N1_0 N 1.3349138635 0.6469214191 0.2003852987 N 0.6580224000 2 C4_0 C 1.2584903574 0.7687167252 0.1250380995 C3 -0.0094750000 2 C6_0 C 0.9776044767 0.9106166593 0.1516048402 C3 -0.1201610000 2 H7_0 H 0.7783755238 0.9240403807 0.2436739563 H 0.1201610000 0 O0_0 O 1.2521373603 0.6093364403 0.2513979576 O1 -0.3770620000 2 O1_0 O 1.5334908405 0.6085689339 0.1625968765 O1 -0.3770620000 2 C5_0 C 1.1485070062 0.8550392574 0.1077783869 C3 -0.1201610000 2 H4_0 H 1.3951910953 0.7239638152 0.0927998858 H 0.1201610000 0 H6_0 H 0.8834129336 0.9782640043 0.1383661444 H 0.1201610000 0 H5_0 H 1.1961722507 0.8801421567 0.0607739014 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1780 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.3908021374 _cell_length_b 12.2407914491 _cell_length_c 13.9961972867 _cell_angle_alpha 90.0000000000 _cell_angle_beta 124.6725662554 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4061092437 -0.2376726197 -0.3036674206 S2 -0.0456008000 3 C8_0 C -0.5004244750 -0.1504191570 -0.3793811197 C3 0.4517458000 2 C11_0 C -0.4756625151 -0.3537113692 -0.3637338917 C3 0.0995224000 2 N0_0 N -0.4995854526 -0.0382720517 -0.3785049801 N -0.5066723000 2 C9_0 C -0.5833465758 -0.2105774160 -0.4491292827 C3 -0.4854364000 2 C1_0 C -0.4330895344 -0.4647344914 -0.3309870083 C4 -0.1639421000 3 C10_0 C -0.5676906558 -0.3256821545 -0.4389398811 C3 -0.1193350000 2 C2_0 C -0.4318423999 0.0367391618 -0.3085308918 C3 0.4659746000 2 H0_0 H -0.5623259326 0.0002346771 -0.4390153325 H 0.3325750000 0 C0_0 C -0.6713337363 -0.1594848470 -0.5169669389 C2 0.5043514000 1 H1_0 H -0.3879784701 -0.4750254710 -0.2362206651 H 0.0677642000 0 H2_0 H -0.3891428731 -0.4795833005 -0.3630914504 H 0.0677642000 0 H3_0 H -0.4885657589 -0.5265544896 -0.3692281975 H 0.0677642000 0 H8_0 H -0.6240722681 -0.3849505578 -0.4836960373 H 0.1201610000 0 C3_0 C -0.4526593784 0.1514254588 -0.3277925736 C3 -0.3694294000 2 C7_0 C -0.3409348648 0.0078584114 -0.2138003743 C3 -0.1393062000 2 N2_0 N -0.7432171041 -0.1136817644 -0.5708789060 N -0.4826460000 1 N1_0 N -0.5437055225 0.1922178339 -0.4169220343 N 0.6580224000 2 C4_0 C -0.3842034354 0.2297425350 -0.2570254620 C3 -0.0094750000 2 C6_0 C -0.2754589502 0.0866363097 -0.1439028878 C3 -0.1201610000 2 H7_0 H -0.3226404511 -0.0779120384 -0.1930993965 H 0.1201610000 0 O0_0 O -0.5583151721 0.2924522723 -0.4269833053 O1 -0.3770620000 2 O1_0 O -0.6082287262 0.1251227557 -0.4836187699 O1 -0.3770620000 2 C5_0 C -0.2958563974 0.1985480054 -0.1656227749 C3 -0.1201610000 2 H4_0 H -0.4038460741 0.3153221813 -0.2755829753 H 0.1201610000 0 H6_0 H -0.2070417971 0.0615924517 -0.0691341672 H 0.1201610000 0 H5_0 H -0.2432546203 0.2593211620 -0.1100450689 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1781 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.3889866957 _cell_length_b 15.0965823683 _cell_length_c 21.4654650292 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8728165185 0.2076351349 0.1288628989 S2 -0.0456008000 3 C8_0 C 0.8754414642 0.3208525000 0.1392457620 C3 0.4517458000 2 C11_0 C 0.9727037077 0.2145599313 0.0557481230 C3 0.0995224000 2 N0_0 N 0.8198241551 0.3664983913 0.1909655665 N -0.5066723000 2 C9_0 C 0.9467129994 0.3627685903 0.0860712962 C3 -0.4854364000 2 C1_0 C 1.0211325726 0.1310471877 0.0222924509 C4 -0.1639421000 3 C10_0 C 1.0017907098 0.3010425822 0.0391937312 C3 -0.1193350000 2 C2_0 C 0.7524614716 0.3384177154 0.2471569987 C3 0.4659746000 2 H0_0 H 0.8274397323 0.4350727130 0.1890660966 H 0.3325750000 0 C0_0 C 0.9650475269 0.4556347398 0.0824204085 C2 0.5043514000 1 H1_0 H 0.9009805818 0.0909395415 0.0111287102 H 0.0677642000 0 H2_0 H 1.1125554773 0.0899090620 0.0506024562 H 0.0677642000 0 H3_0 H 1.0923508815 0.1469029523 -0.0211262001 H 0.0677642000 0 H8_0 H 1.0621941869 0.3219664105 -0.0046686713 H 0.1201610000 0 C3_0 C 0.6923944143 0.4022789807 0.2921807445 C3 -0.3694294000 2 C7_0 C 0.7351427911 0.2484776445 0.2638963134 C3 -0.1393062000 2 N2_0 N 0.9784867706 0.5330361304 0.0814822863 N -0.4826460000 1 N1_0 N 0.6975658607 0.4958277504 0.2810062032 N 0.6580224000 2 C4_0 C 0.6217641064 0.3756108667 0.3499503970 C3 -0.0094750000 2 C6_0 C 0.6630385491 0.2236075027 0.3207787012 C3 -0.1201610000 2 H7_0 H 0.7783640366 0.1960570052 0.2325496330 H 0.1201610000 0 O0_0 O 0.7778689646 0.5252295856 0.2330283447 O1 -0.3770620000 2 O1_0 O 0.6221307603 0.5465519277 0.3187387600 O1 -0.3770620000 2 C5_0 C 0.6071434244 0.2868690036 0.3645138542 C3 -0.1201610000 2 H4_0 H 0.5800335953 0.4272683952 0.3821907313 H 0.1201610000 0 H6_0 H 0.6518000461 0.1534570684 0.3316704183 H 0.1201610000 0 H5_0 H 0.5545956238 0.2658267075 0.4094333808 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1782 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.6825053447 _cell_length_b 8.3355956116 _cell_length_c 13.8304188836 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.5979772522 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3376421151 0.9371583641 -0.9659977172 S2 -0.0456008000 3 C8_0 C 0.3004909199 1.1164413681 -0.9267875039 C3 0.4517458000 2 C11_0 C 0.4056735624 1.0306513377 -1.0343005688 C3 0.0995224000 2 N0_0 N 0.2413141999 1.1375237665 -0.8651574650 N -0.5066723000 2 C9_0 C 0.3401792786 1.2455524871 -0.9669009442 C3 -0.4854364000 2 C1_0 C 0.4598948945 0.9301688430 -1.0882149299 C4 -0.1639421000 3 C10_0 C 0.3998888261 1.1941018140 -1.0277077911 C3 -0.1193350000 2 C2_0 C 0.1952178440 1.0310167378 -0.8210851975 C3 0.4659746000 2 H0_0 H 0.2267757846 1.2549036609 -0.8475016662 H 0.3325750000 0 C0_0 C 0.3209793894 1.4058888833 -0.9459426456 C2 0.5043514000 1 H1_0 H 0.4975919856 1.0066146277 -1.1327650182 H 0.0677642000 0 H2_0 H 0.4479018895 0.8440898551 -1.1395768443 H 0.0677642000 0 H3_0 H 0.4768538175 0.8607427615 -1.0342292843 H 0.0677642000 0 H8_0 H 0.4370007407 1.2761537109 -1.0653160213 H 0.1201610000 0 C3_0 C 0.1355267804 1.0889136555 -0.7627818352 C3 -0.3694294000 2 C7_0 C 0.2027764238 0.8627186980 -0.8299029815 C3 -0.1393062000 2 N2_0 N 0.3025694888 1.5369592996 -0.9263509053 N -0.4826460000 1 N1_0 N 0.1221530279 1.2556631126 -0.7443431534 N 0.6580224000 2 C4_0 C 0.0872140154 0.9813715800 -0.7182580244 C3 -0.0094750000 2 C6_0 C 0.1549316009 0.7592491182 -0.7844722891 C3 -0.1201610000 2 H7_0 H 0.2466741670 0.8100696124 -0.8727415021 H 0.1201610000 0 O0_0 O 0.1642976921 1.3582379185 -0.7806961642 O1 -0.3770620000 2 O1_0 O 0.0693785440 1.2980177243 -0.6922703068 O1 -0.3770620000 2 C5_0 C 0.0964957118 0.8179947606 -0.7285034628 C3 -0.1201610000 2 H4_0 H 0.0430333180 1.0319261996 -0.6747960463 H 0.1201610000 0 H6_0 H 0.1628976039 0.6302699506 -0.7920118424 H 0.1201610000 0 H5_0 H 0.0594547052 0.7351217166 -0.6921547117 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1783 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1224831333 _cell_length_b 23.0686236692 _cell_length_c 12.8759344457 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.4610761518 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6978281074 -0.2850611781 0.6783887490 S2 -0.0456008000 3 C8_0 C -0.8458729372 -0.3263341831 0.6200129793 C3 0.4517458000 2 C11_0 C -0.8023319370 -0.2204772202 0.6583767201 C3 0.0995224000 2 N0_0 N -0.8484147177 -0.3857080318 0.6136052657 N -0.5066723000 2 C9_0 C -0.9727265417 -0.2904159754 0.5873771177 C3 -0.4854364000 2 C1_0 C -0.7322587427 -0.1643741309 0.6933541245 C4 -0.1639421000 3 C10_0 C -0.9456683235 -0.2304651234 0.6096391989 C3 -0.1193350000 2 C2_0 C -0.7217360367 -0.4249765716 0.6171686516 C3 0.4659746000 2 H0_0 H -0.9607216958 -0.4059680439 0.6057981456 H 0.3325750000 0 C0_0 C -1.1114826469 -0.3122232087 0.5382228528 C2 0.5043514000 1 H1_0 H -0.6143398221 -0.1537008232 0.6527301524 H 0.0677642000 0 H2_0 H -0.7116413714 -0.1640232394 0.7772402719 H 0.0677642000 0 H3_0 H -0.8189218635 -0.1293317780 0.6774577805 H 0.0677642000 0 H8_0 H -1.0318019739 -0.1967263282 0.5885736919 H 0.1201610000 0 C3_0 C -0.7540115049 -0.4860127574 0.6229401630 C3 -0.3694294000 2 C7_0 C -0.5550373886 -0.4077849304 0.6133068721 C3 -0.1393062000 2 N2_0 N -1.2262318046 -0.3310671846 0.4976955854 N -0.4826460000 1 N1_0 N -0.9178553199 -0.5094448444 0.6238328579 N 0.6580224000 2 C4_0 C -0.6241564230 -0.5261050522 0.6270360265 C3 -0.0094750000 2 C6_0 C -0.4291164358 -0.4479298460 0.6180171622 C3 -0.1201610000 2 H7_0 H -0.5231619988 -0.3623077908 0.6026820195 H 0.1201610000 0 O0_0 O -1.0390204476 -0.4750880122 0.6156664940 O1 -0.3770620000 2 O1_0 O -0.9388136738 -0.5625322589 0.6323283570 O1 -0.3770620000 2 C5_0 C -0.4625819536 -0.5073834406 0.6261023322 C3 -0.1201610000 2 H4_0 H -0.6562706038 -0.5718912250 0.6293276152 H 0.1201610000 0 H6_0 H -0.3021955526 -0.4328567170 0.6129023191 H 0.1201610000 0 H5_0 H -0.3611368624 -0.5381019146 0.6287403385 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1784 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 4.0061686201 _cell_length_b 11.4786036061 _cell_length_c 13.2875636477 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.7120242207 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4292720022 1.0037210189 -0.7093190970 S2 -0.0456008000 3 C8_0 C -0.5634619994 1.0944376997 -0.8065832628 C3 0.4517458000 2 C11_0 C -0.6006135398 0.8804060261 -0.7678001153 C3 0.0995224000 2 N0_0 N -0.5034513195 1.2112523341 -0.8163400141 N -0.5066723000 2 C9_0 C -0.7429356922 1.0302553088 -0.8811752018 C3 -0.4854364000 2 C1_0 C -0.5733075586 0.7640454700 -0.7185588109 C4 -0.1639421000 3 C10_0 C -0.7577066802 0.9090409702 -0.8581810760 C3 -0.1193350000 2 C2_0 C -0.3336049552 1.2900463785 -0.7558931052 C3 0.4659746000 2 H0_0 H -0.5906531050 1.2500207069 -0.8831945157 H 0.3325750000 0 C0_0 C -0.8998273984 1.0841914892 -0.9658799022 C2 0.5043514000 1 H1_0 H -0.7639487672 0.7534658465 -0.6623498414 H 0.0677642000 0 H2_0 H -0.3315369277 0.7525772704 -0.6776468722 H 0.0677642000 0 H3_0 H -0.6050205466 0.6957757850 -0.7761062902 H 0.0677642000 0 H8_0 H -0.8870097699 0.8456659312 -0.9068458256 H 0.1201610000 0 C3_0 C -0.2980325884 1.4083146338 -0.7888961828 C3 -0.3694294000 2 C7_0 C -0.1878656249 1.2620100089 -0.6598632260 C3 -0.1393062000 2 N2_0 N -1.0361663997 1.1329043423 -1.0335075346 N -0.4826460000 1 N1_0 N -0.4470619254 1.4507945798 -0.8820575520 N 0.6580224000 2 C4_0 C -0.1215740194 1.4900263625 -0.7281735062 C3 -0.0094750000 2 C6_0 C -0.0180505444 1.3445642835 -0.6012054933 C3 -0.1201610000 2 H7_0 H -0.2110104159 1.1739532785 -0.6308149178 H 0.1201610000 0 O0_0 O -0.6103759876 1.3809522925 -0.9399237952 O1 -0.3770620000 2 O1_0 O -0.4192584157 1.5559506238 -0.9040169390 O1 -0.3770620000 2 C5_0 C 0.0179247222 1.4596300317 -0.6349134483 C3 -0.1201610000 2 H4_0 H -0.1009215944 1.5779633696 -0.7574118600 H 0.1201610000 0 H6_0 H 0.0904579999 1.3204331356 -0.5273643878 H 0.1201610000 0 H5_0 H 0.1532267010 1.5230813624 -0.5876739663 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1785 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 16.5245102344 _cell_length_b 8.1386114875 _cell_length_c 18.3844397947 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.7385070696 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1236995672 1.0213077424 -0.5284000997 S2 -0.0456008000 3 C8_0 C 0.0921769770 0.8190311369 -0.5407917600 C3 0.4517458000 2 C11_0 C 0.1941564590 0.9776735931 -0.4477769387 C3 0.0995224000 2 N0_0 N 0.0369871382 0.7548744021 -0.5988562582 N -0.5066723000 2 C9_0 C 0.1347248254 0.7218496263 -0.4830776816 C3 -0.4854364000 2 C1_0 C 0.2455938649 1.1104275552 -0.4066026965 C4 -0.1639421000 3 C10_0 C 0.1923215398 0.8139997253 -0.4313691903 C3 -0.1193350000 2 C2_0 C -0.0229614070 0.8265304207 -0.6504428451 C3 0.4659746000 2 H0_0 H 0.0338182937 0.6279951847 -0.6019767086 H 0.3325750000 0 C0_0 C 0.1211994346 0.5519709290 -0.4776564382 C2 0.5043514000 1 H1_0 H 0.2074813024 1.2138041018 -0.3945866828 H 0.0677642000 0 H2_0 H 0.2903223818 1.1587638947 -0.4385888642 H 0.0677642000 0 H3_0 H 0.2800474095 1.0621531198 -0.3541660676 H 0.0677642000 0 H8_0 H 0.2303444662 0.7581187934 -0.3831400188 H 0.1201610000 0 C3_0 C -0.0808994317 0.7255925122 -0.6986565580 C3 -0.3694294000 2 C7_0 C -0.0330259777 0.9982440547 -0.6588041090 C3 -0.1393062000 2 N2_0 N 0.1098675076 0.4103786335 -0.4738325481 N -0.4826460000 1 N1_0 N -0.0791090266 0.5496210100 -0.6954695241 N 0.6580224000 2 C4_0 C -0.1442453917 0.7965063525 -0.7507815797 C3 -0.0094750000 2 C6_0 C -0.0950035551 1.0655536622 -0.7114544702 C3 -0.1201610000 2 H7_0 H 0.0082125700 1.0814152209 -0.6233259345 H 0.1201610000 0 O0_0 O -0.0166818334 0.4775446842 -0.6587299874 O1 -0.3770620000 2 O1_0 O -0.1394144744 0.4704051181 -0.7294535633 O1 -0.3770620000 2 C5_0 C -0.1512796801 0.9649185766 -0.7581515267 C3 -0.1201610000 2 H4_0 H -0.1869482948 0.7130657952 -0.7845107719 H 0.1201610000 0 H6_0 H -0.0998214833 1.1989058742 -0.7160403168 H 0.1201610000 0 H5_0 H -0.2003772255 1.0186702369 -0.7989828578 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1786 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.7985886853 _cell_length_b 8.2525237271 _cell_length_c 13.6547922187 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.5855155009 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0939828287 0.7151302372 -0.2551690060 S2 -0.0456008000 3 C8_0 C 0.1084922697 0.8942719197 -0.1923635005 C3 0.4517458000 2 C11_0 C 0.0549866650 0.8119341893 -0.3546447177 C3 0.0995224000 2 N0_0 N 0.1384082826 0.9133727419 -0.1011305622 N -0.5066723000 2 C9_0 C 0.0843771405 1.0255839018 -0.2485611066 C3 -0.4854364000 2 C1_0 C 0.0269652984 0.7143801271 -0.4388144314 C4 -0.1639421000 3 C10_0 C 0.0542253253 0.9760377197 -0.3403954251 C3 -0.1193350000 2 C2_0 C 0.1577440739 0.8043834818 -0.0292571947 C3 0.4659746000 2 H0_0 H 0.1489035326 1.0311672019 -0.0786671728 H 0.3325750000 0 C0_0 C 0.0866222286 1.1851754634 -0.2117882981 C2 0.5043514000 1 H1_0 H -0.0125689625 0.7796733648 -0.4747169796 H 0.0677642000 0 H2_0 H 0.0099958733 0.5970029379 -0.4142775437 H 0.0677642000 0 H3_0 H 0.0595798141 0.6908788984 -0.4945973069 H 0.0677642000 0 H8_0 H 0.0311710222 1.0608674003 -0.3920428041 H 0.1201610000 0 C3_0 C 0.1872663295 0.8611962653 0.0621535996 C3 -0.3694294000 2 C7_0 C 0.1501976573 0.6351367346 -0.0397238040 C3 -0.1393062000 2 N2_0 N 0.0885458088 1.3150051017 -0.1768808496 N -0.4826460000 1 N1_0 N 0.1985319536 1.0300229979 0.0818138004 N 0.6580224000 2 C4_0 C 0.2069790488 0.7518724507 0.1370766708 C3 -0.0094750000 2 C6_0 C 0.1706564811 0.5296128565 0.0348160714 C3 -0.1201610000 2 H7_0 H 0.1284009968 0.5830325492 -0.1069647704 H 0.1201610000 0 O0_0 O 0.1825316340 1.1333843928 0.0157817753 O1 -0.3770620000 2 O1_0 O 0.2238089361 1.0724624924 0.1625486931 O1 -0.3770620000 2 C5_0 C 0.1989882724 0.5871261082 0.1239668463 C3 -0.1201610000 2 H4_0 H 0.2289816064 0.8000374637 0.2051770304 H 0.1201610000 0 H6_0 H 0.1655995557 0.3995772618 0.0230620214 H 0.1201610000 0 H5_0 H 0.2148466782 0.5038280470 0.1822968558 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1787 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 35.3103537695 _cell_length_b 8.6952910932 _cell_length_c 3.9097594381 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8551420185 0.9295409774 0.8142979758 S2 -0.0456008000 3 C8_0 C -0.8503346727 1.1204360718 0.7007363406 C3 0.4517458000 2 C11_0 C -0.8109001007 0.8810090551 0.6537390079 C3 0.0995224000 2 N0_0 N -0.8751021893 1.2387060851 0.7689646763 N -0.5066723000 2 C9_0 C -0.8156131197 1.1432659983 0.5334664027 C3 -0.4854364000 2 C1_0 C -0.7970900581 0.7197640154 0.6737741341 C4 -0.1639421000 3 C10_0 C -0.7934227808 1.0064335443 0.5133045128 C3 -0.1193350000 2 C2_0 C -0.9096796093 1.2404642049 0.9258484567 C3 0.4659746000 2 H0_0 H -0.8658535053 1.3489607308 0.7129549952 H 0.3325750000 0 C0_0 C -0.8051669363 1.2846811871 0.3854924584 C2 0.5043514000 1 H1_0 H -0.8157348574 0.6400905310 0.5362502639 H 0.0677642000 0 H2_0 H -0.7952636842 0.6774348994 0.9378844191 H 0.0677642000 0 H3_0 H -0.7688912752 0.7128506616 0.5573739857 H 0.0677642000 0 H8_0 H -0.7654387811 1.0014022100 0.3977706713 H 0.1201610000 0 C3_0 C -0.9281649735 1.3834246415 1.0040928083 C3 -0.3694294000 2 C7_0 C -0.9291396669 1.1045146737 1.0209968734 C3 -0.1393062000 2 N2_0 N -0.7972445019 1.4001950538 0.2490162606 N -0.4826460000 1 N1_0 N -0.9119713790 1.5307127975 0.9216655729 N 0.6580224000 2 C4_0 C -0.9637306350 1.3852563254 1.1653391632 C3 -0.0094750000 2 C6_0 C -0.9641274493 1.1097204561 1.1792183082 C3 -0.1201610000 2 H7_0 H -0.9168896908 0.9925501363 0.9653058067 H 0.1201610000 0 O0_0 O -0.8812764720 1.5351913297 0.7542187683 O1 -0.3770620000 2 O1_0 O -0.9285236573 1.6504007763 1.0145008099 O1 -0.3770620000 2 C5_0 C -0.9820690750 1.2503361241 1.2512524303 C3 -0.1201610000 2 H4_0 H -0.9761675355 1.4970198073 1.2202943886 H 0.1201610000 0 H6_0 H -0.9777529201 1.0015328903 1.2481691281 H 0.1201610000 0 H5_0 H -1.0098331881 1.2541833552 1.3725057185 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1788 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 7.3676068074 _cell_length_b 14.2333524221 _cell_length_c 23.3590010190 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9860498550 0.1928313631 0.8778229747 S2 -0.0456008000 3 C8_0 C 1.0291022778 0.3098637083 0.8638891088 C3 0.4517458000 2 C11_0 C 0.9789221071 0.2101476493 0.9513737094 C3 0.0995224000 2 N0_0 N 1.0631579165 0.3490670291 0.8114671316 N -0.5066723000 2 C9_0 C 1.0357152042 0.3605607843 0.9154453284 C3 -0.4854364000 2 C1_0 C 0.9480104983 0.1280453584 0.9898517806 C4 -0.1639421000 3 C10_0 C 1.0072971475 0.3025752106 0.9646217133 C3 -0.1193350000 2 C2_0 C 1.0418265109 0.3154034831 0.7570436450 C3 0.4659746000 2 H0_0 H 1.1130204265 0.4170709269 0.8111554420 H 0.3325750000 0 C0_0 C 1.0692315208 0.4579502863 0.9183039152 C2 0.5043514000 1 H1_0 H 0.8521697791 0.0776332744 0.9710543741 H 0.0677642000 0 H2_0 H 0.8906620579 0.1506739578 1.0309221966 H 0.0677642000 0 H3_0 H 1.0755924230 0.0902042069 0.9983283703 H 0.0677642000 0 H8_0 H 1.0050644239 0.3310051155 1.0078949509 H 0.1201610000 0 C3_0 C 1.0924909113 0.3722030867 0.7088415202 C3 -0.3694294000 2 C7_0 C 0.9703675748 0.2254935321 0.7448163966 C3 -0.1393062000 2 N2_0 N 1.0985414039 0.5387498676 0.9212238604 N -0.4826460000 1 N1_0 N 1.1758810149 0.4625044355 0.7148040690 N 0.6580224000 2 C4_0 C 1.0666167050 0.3397935530 0.6525979176 C3 -0.0094750000 2 C6_0 C 0.9491795884 0.1944648651 0.6891014226 C3 -0.1201610000 2 H7_0 H 0.9259829666 0.1796144105 0.7793097521 H 0.1201610000 0 O0_0 O 1.2202074340 0.5075703811 0.6713091667 O1 -0.3770620000 2 O1_0 O 1.2063805022 0.4948328144 0.7646598135 O1 -0.3770620000 2 C5_0 C 0.9958969401 0.2516007966 0.6425101882 C3 -0.1201610000 2 H4_0 H 1.1073655042 0.3861532980 0.6179059684 H 0.1201610000 0 H6_0 H 0.8925765078 0.1249330650 0.6816476353 H 0.1201610000 0 H5_0 H 0.9771575658 0.2253734869 0.5991888868 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1789 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.9019439749 _cell_length_b 17.5662652489 _cell_length_c 9.5727451775 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.5771630363 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1229238763 0.7109658303 0.2950828059 S2 -0.0456008000 3 C8_0 C -1.4249263179 0.7008935502 0.4861144254 C3 0.4517458000 2 C11_0 C -1.2389472680 0.6223835327 0.2466629005 C3 0.0995224000 2 N0_0 N -1.4705375246 0.7500960252 0.6043604624 N -0.5066723000 2 C9_0 C -1.6172116926 0.6312688488 0.5091140329 C3 -0.4854364000 2 C1_0 C -1.0630835315 0.5951101593 0.0853119777 C4 -0.1639421000 3 C10_0 C -1.5040533366 0.5870747436 0.3722669084 C3 -0.1193350000 2 C2_0 C -1.3146029251 0.8195838168 0.6058230636 C3 0.4659746000 2 H0_0 H -1.6325778734 0.7309668729 0.7145408110 H 0.3325750000 0 C0_0 C -1.9065765678 0.6101118867 0.6505957284 C2 0.5043514000 1 H1_0 H -1.1273704580 0.6326759763 0.0078547452 H 0.0677642000 0 H2_0 H -1.1722035345 0.5383132789 0.0789164620 H 0.0677642000 0 H3_0 H -0.7549673305 0.5919262355 0.0401527077 H 0.0677642000 0 H8_0 H -1.6169107101 0.5310406477 0.3673945282 H 0.1201610000 0 C3_0 C -1.3734015595 0.8560918469 0.7482313446 C3 -0.3694294000 2 C7_0 C -1.0881003589 0.8593099287 0.4699667041 C3 -0.1393062000 2 N2_0 N -2.1589693095 0.5939587738 0.7660455989 N -0.4826460000 1 N1_0 N -1.5992602119 0.8230991580 0.8954615138 N 0.6580224000 2 C4_0 C -1.2118111909 0.9274342756 0.7497282051 C3 -0.0094750000 2 C6_0 C -0.9343590294 0.9296451456 0.4749032759 C3 -0.1201610000 2 H7_0 H -1.0365756541 0.8351988605 0.3584239330 H 0.1201610000 0 O0_0 O -1.6215541572 0.8559807223 1.0145735361 O1 -0.3770620000 2 O1_0 O -1.7720107730 0.7613941324 0.9005430409 O1 -0.3770620000 2 C5_0 C -0.9960563180 0.9649198319 0.6150333076 C3 -0.1201610000 2 H4_0 H -1.2636942098 0.9517577464 0.8611684262 H 0.1201610000 0 H6_0 H -0.7614303435 0.9576875025 0.3669631899 H 0.1201610000 0 H5_0 H -0.8753101704 1.0206411344 0.6167729708 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1790 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.8649036088 _cell_length_b 3.8601984834 _cell_length_c 15.5415824067 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.2763763728 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3397651703 -0.1178185619 -0.1316909812 S2 -0.0456008000 3 C8_0 C -0.3500007282 -0.2525112655 -0.0305069920 C3 0.4517458000 2 C11_0 C -0.2984633947 -0.0251791902 -0.0972562550 C3 0.0995224000 2 N0_0 N -0.3801355411 -0.3838891220 -0.0073055827 N -0.5066723000 2 C9_0 C -0.3220808798 -0.2214640215 0.0282786767 C3 -0.4854364000 2 C1_0 C -0.2740429557 0.0991536952 -0.1595412210 C4 -0.1639421000 3 C10_0 C -0.2931623490 -0.0911273756 -0.0110374723 C3 -0.1193350000 2 C2_0 C -0.4096545432 -0.4518892128 -0.0538853412 C3 0.4659746000 2 H0_0 H -0.3813448476 -0.4633272856 0.0563219020 H 0.3325750000 0 C0_0 C -0.3224739306 -0.3327288236 0.1144960005 C2 0.5043514000 1 H1_0 H -0.2819069045 0.3465314319 -0.1889546543 H 0.0677642000 0 H2_0 H -0.2718800673 -0.0847727453 -0.2129577266 H 0.0677642000 0 H3_0 H -0.2490998639 0.1295271118 -0.1267808353 H 0.0677642000 0 H8_0 H -0.2691220971 -0.0510930153 0.0242129694 H 0.1201610000 0 C3_0 C -0.4367843286 -0.6183384644 -0.0130695295 C3 -0.3694294000 2 C7_0 C -0.4153897506 -0.3649700529 -0.1418398151 C3 -0.1393062000 2 N2_0 N -0.3228255616 -0.4346189995 0.1854472799 N -0.4826460000 1 N1_0 N -0.4338738679 -0.7383166963 0.0743821125 N 0.6580224000 2 C4_0 C -0.4676404480 -0.6777448519 -0.0588026606 C3 -0.0094750000 2 C6_0 C -0.4460488433 -0.4267481691 -0.1855821794 C3 -0.1201610000 2 H7_0 H -0.3957583211 -0.2422447563 -0.1768524763 H 0.1201610000 0 O0_0 O -0.4574282470 -0.9070556830 0.1034446291 O1 -0.3770620000 2 O1_0 O -0.4073733827 -0.6737978372 0.1206125342 O1 -0.3770620000 2 C5_0 C -0.4725528355 -0.5816762852 -0.1440538579 C3 -0.1201610000 2 H4_0 H -0.4875656698 -0.8013340650 -0.0253458841 H 0.1201610000 0 H6_0 H -0.4491754329 -0.3483531518 -0.2529528569 H 0.1201610000 0 H5_0 H -0.4968171831 -0.6286846566 -0.1775870163 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1791 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.9933596809 _cell_length_b 7.3635919326 _cell_length_c 15.9221129383 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.7382481004 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3021412521 0.1099485511 0.3815804644 S2 -0.0456008000 3 C8_0 C -0.3175667574 0.1638553905 0.2817577596 C3 0.4517458000 2 C11_0 C -0.3838379639 0.1274904280 0.4300742545 C3 0.0995224000 2 N0_0 N -0.2736372692 0.1579159794 0.2057147481 N -0.5066723000 2 C9_0 C -0.3840396411 0.1950243682 0.2867302369 C3 -0.4854364000 2 C1_0 C -0.4053839054 0.0976624773 0.5239142324 C4 -0.1639421000 3 C10_0 C -0.4208999271 0.1729955498 0.3715735345 C3 -0.1193350000 2 C2_0 C -0.2070877694 0.1531394357 0.1883578641 C3 0.4659746000 2 H0_0 H -0.2921344782 0.1438676476 0.1503329761 H 0.3325750000 0 C0_0 C -0.4104944659 0.2430082607 0.2150013130 C2 0.5043514000 1 H1_0 H -0.3813451245 0.1927794091 0.5609626965 H 0.0677642000 0 H2_0 H -0.3952456244 -0.0408211689 0.5432686587 H 0.0677642000 0 H3_0 H -0.4580612853 0.1192904564 0.5412983481 H 0.0677642000 0 H8_0 H -0.4731896283 0.1946218030 0.3872708801 H 0.1201610000 0 C3_0 C -0.1726136572 0.1110834126 0.1036522686 C3 -0.3694294000 2 C7_0 C -0.1692891747 0.1908424085 0.2505950057 C3 -0.1393062000 2 N2_0 N -0.4317282287 0.2836102065 0.1548299093 N -0.4826460000 1 N1_0 N -0.2052743435 0.0595385075 0.0359981363 N 0.6580224000 2 C4_0 C -0.1044196948 0.1126662202 0.0837693416 C3 -0.0094750000 2 C6_0 C -0.1021348701 0.1904074312 0.2297749196 C3 -0.1201610000 2 H7_0 H -0.1932431558 0.2242103249 0.3157011180 H 0.1201610000 0 O0_0 O -0.1730606702 0.0007481096 -0.0324319983 O1 -0.3770620000 2 O1_0 O -0.2667314186 0.0731917037 0.0480112894 O1 -0.3770620000 2 C5_0 C -0.0690577993 0.1520216627 0.1461498603 C3 -0.1201610000 2 H4_0 H -0.0810962233 0.0821548884 0.0180381918 H 0.1201610000 0 H6_0 H -0.0748993488 0.2208416844 0.2797689271 H 0.1201610000 0 H5_0 H -0.0162025793 0.1494569625 0.1307739567 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1792 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 8.2764095651 _cell_length_b 20.7457637409 _cell_length_c 7.1090241036 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7979703495 0.9523069542 0.0464171011 S2 -0.0456008000 3 C8_0 C 0.5953712511 0.9324472193 0.0620297169 C3 0.4517458000 2 C11_0 C 0.7564631359 1.0340649724 0.0283649072 C3 0.0995224000 2 N0_0 N 0.5381135771 0.8713526685 0.1020749066 N -0.5066723000 2 C9_0 C 0.4996280137 0.9876729084 0.0542643022 C3 -0.4854364000 2 C1_0 C 0.8896591553 1.0814244998 0.0006721982 C4 -0.1639421000 3 C10_0 C 0.5932483418 1.0453564168 0.0374512560 C3 -0.1193350000 2 C2_0 C 0.5875818815 0.8139218542 0.0271542723 C3 0.4659746000 2 H0_0 H 0.4579465799 0.8656912940 0.2115881046 H 0.3325750000 0 C0_0 C 0.3292821888 0.9837809586 0.0532336603 C2 0.5043514000 1 H1_0 H 0.9633564407 1.0688357441 -0.1223277111 H 0.0677642000 0 H2_0 H 0.9715026694 1.0829142382 0.1223132272 H 0.0677642000 0 H3_0 H 0.8391989576 1.1296550423 -0.0215726101 H 0.0677642000 0 H8_0 H 0.5406416593 1.0933802620 0.0295134566 H 0.1201610000 0 C3_0 C 0.5419655151 0.7537565972 0.1102561730 C3 -0.3694294000 2 C7_0 C 0.6808611046 0.8112949332 -0.1393431896 C3 -0.1393062000 2 N2_0 N 0.1885996582 0.9782874138 0.0480754182 N -0.4826460000 1 N1_0 N 0.4400557696 0.7500540336 0.2728252758 N 0.6580224000 2 C4_0 C 0.5952324960 0.6950816025 0.0326224277 C3 -0.0094750000 2 C6_0 C 0.7296377180 0.7531329369 -0.2155360873 C3 -0.1201610000 2 H7_0 H 0.7127787888 0.8562926098 -0.2090134301 H 0.1201610000 0 O0_0 O 0.4003612807 0.6963400606 0.3360863980 O1 -0.3770620000 2 O1_0 O 0.3905279137 0.8017542076 0.3494288781 O1 -0.3770620000 2 C5_0 C 0.6893748019 0.6944938076 -0.1275205503 C3 -0.1201610000 2 H4_0 H 0.5604976797 0.6504906595 0.1020297235 H 0.1201610000 0 H6_0 H 0.7993433775 0.7531221283 -0.3457447089 H 0.1201610000 0 H5_0 H 0.7307827395 0.6487708177 -0.1848704862 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1793 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1388942161 _cell_length_b 8.1667210651 _cell_length_c 10.4710654414 _cell_angle_alpha 103.8695007968 _cell_angle_beta 94.7734606041 _cell_angle_gamma 114.3031879981 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7933459098 0.1163599496 0.9974073433 S2 -0.0456008000 3 C8_0 C 0.7196136018 0.2721208995 0.9588852948 C3 0.4517458000 2 C11_0 C 0.9318447705 0.2761014498 1.1500692919 C3 0.0995224000 2 N0_0 N 0.6081026407 0.2434787788 0.8420322905 N -0.5066723000 2 C9_0 C 0.7974525581 0.4420588603 1.0641558696 C3 -0.4854364000 2 C1_0 C 1.0471946886 0.2232468161 1.2344295737 C4 -0.1639421000 3 C10_0 C 0.9176280578 0.4413401588 1.1712635645 C3 -0.1193350000 2 C2_0 C 0.4966480063 0.0833017018 0.7397221296 C3 0.4659746000 2 H0_0 H 0.5916129298 0.3585054259 0.8307379118 H 0.3325750000 0 C0_0 C 0.7630495930 0.5966421386 1.0614653102 C2 0.5043514000 1 H1_0 H 0.9712508517 0.0780798746 1.2373098910 H 0.0677642000 0 H2_0 H 1.0927880196 0.3172586936 1.3379108351 H 0.0677642000 0 H3_0 H 1.1706838108 0.2335210873 1.1944142590 H 0.0677642000 0 H8_0 H 0.9894786365 0.5617370765 1.2608184441 H 0.1201610000 0 C3_0 C 0.3723692111 0.0884432190 0.6367342940 C3 -0.3694294000 2 C7_0 C 0.4938349022 -0.0935704942 0.7296107631 C3 -0.1393062000 2 N2_0 N 0.7354163668 0.7257147927 1.0584134887 N -0.4826460000 1 N1_0 N 0.3615784835 0.2584520710 0.6337026509 N 0.6580224000 2 C4_0 C 0.2528437623 -0.0760874867 0.5333623339 C3 -0.0094750000 2 C6_0 C 0.3772790996 -0.2535724821 0.6259783890 C3 -0.1201610000 2 H7_0 H 0.5830155589 -0.1073351491 0.8052401030 H 0.1201610000 0 O0_0 O 0.4834225493 0.4149266556 0.7117362483 O1 -0.3770620000 2 O1_0 O 0.2336597251 0.2497331784 0.5535400600 O1 -0.3770620000 2 C5_0 C 0.2555003180 -0.2458133531 0.5271330744 C3 -0.1201610000 2 H4_0 H 0.1592591625 -0.0642811171 0.4596436669 H 0.1201610000 0 H6_0 H 0.3803351737 -0.3866207236 0.6229221127 H 0.1201610000 0 H5_0 H 0.1637339484 -0.3730071535 0.4467219609 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1794 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.4348742158 _cell_length_b 4.0114741042 _cell_length_c 15.6443406579 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.8547261651 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4113193386 1.1536140825 0.9539158578 S2 -0.0456008000 3 C8_0 C 0.3978561689 1.2679454617 1.0670812603 C3 0.4517458000 2 C11_0 C 0.4493310506 0.9617661053 0.9580697968 C3 0.0995224000 2 N0_0 N 0.3681210949 1.4413971863 1.1152698965 N -0.5066723000 2 C9_0 C 0.4220214494 1.1533317283 1.1070259373 C3 -0.4854364000 2 C1_0 C 0.4754200909 0.8145405047 0.8743097349 C4 -0.1639421000 3 C10_0 C 0.4509818610 0.9793590244 1.0438607321 C3 -0.1193350000 2 C2_0 C 0.3417126828 1.5835657965 1.0910996962 C3 0.4659746000 2 H0_0 H 0.3641155153 1.4844579101 1.1836419305 H 0.3325750000 0 C0_0 C 0.4180891985 1.2184077734 1.1984125497 C2 0.5043514000 1 H1_0 H 0.4914798291 1.0089627549 0.8291084299 H 0.0677642000 0 H2_0 H 0.4623927325 0.6729187048 0.8348577602 H 0.0677642000 0 H3_0 H 0.4933654264 0.6483465406 0.8931246696 H 0.0677642000 0 H8_0 H 0.4722075238 0.8700683706 1.0622897337 H 0.1201610000 0 C3_0 C 0.3130871195 1.7496898645 1.1589766489 C3 -0.3694294000 2 C7_0 C 0.3408746633 1.5786149222 1.0016550246 C3 -0.1393062000 2 N2_0 N 0.4145865338 1.2814352688 1.2741802065 N -0.4826460000 1 N1_0 N 0.3112701085 1.7844242999 1.2518437548 N 0.6580224000 2 C4_0 C 0.2854752199 1.8936557781 1.1363584987 C3 -0.0094750000 2 C6_0 C 0.3135197116 1.7240638944 0.9808275694 C3 -0.1201610000 2 H7_0 H 0.3620615448 1.4620809632 0.9468103606 H 0.1201610000 0 O0_0 O 0.3359313485 1.6678743649 1.2758509180 O1 -0.3770620000 2 O1_0 O 0.2856231205 1.9306407938 1.3074869621 O1 -0.3770620000 2 C5_0 C 0.2854894410 1.8813054377 1.0481989740 C3 -0.1201610000 2 H4_0 H 0.2644880548 2.0184047158 1.1897536154 H 0.1201610000 0 H6_0 H 0.3141531064 1.7161659191 0.9106865617 H 0.1201610000 0 H5_0 H 0.2641855505 1.9969826327 1.0312766673 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1795 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.8871844964 _cell_length_b 4.3101213182 _cell_length_c 23.0782637050 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.7476843595 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8808295164 0.0741850403 0.3678533539 S2 -0.0456008000 3 C8_0 C -0.7854998523 -0.1233473413 0.3916321711 C3 0.4517458000 2 C11_0 C -0.7934559619 0.1174190693 0.2943578996 C3 0.0995224000 2 N0_0 N -0.8126811988 -0.2331354572 0.4511792926 N -0.5066723000 2 C9_0 C -0.6879617414 -0.1533812648 0.3436308737 C3 -0.4854364000 2 C1_0 C -0.8310343837 0.2755798463 0.2469514952 C4 -0.1639421000 3 C10_0 C -0.6934676877 -0.0131534286 0.2884334684 C3 -0.1193350000 2 C2_0 C -0.7622184364 -0.1523542709 0.4931632912 C3 0.4659746000 2 H0_0 H -0.8830881417 -0.3600684891 0.4685571914 H 0.3325750000 0 C0_0 C -0.5955017249 -0.3136281450 0.3486094735 C2 0.5043514000 1 H1_0 H -0.8593485566 0.5129266113 0.2607245097 H 0.0677642000 0 H2_0 H -0.8986670502 0.1507572675 0.2378311048 H 0.0677642000 0 H3_0 H -0.7634383766 0.2876500621 0.2040494399 H 0.0677642000 0 H8_0 H -0.6259130179 -0.0139136096 0.2458583559 H 0.1201610000 0 C3_0 C -0.7974528587 -0.2681821971 0.5543258832 C3 -0.3694294000 2 C7_0 C -0.6732552325 0.0567704688 0.4780333902 C3 -0.1393062000 2 N2_0 N -0.5189297344 -0.4471827804 0.3526794975 N -0.4826460000 1 N1_0 N -0.8888761786 -0.4727692436 0.5762979649 N 0.6580224000 2 C4_0 C -0.7428205583 -0.1842948551 0.5961305385 C3 -0.0094750000 2 C6_0 C -0.6221316837 0.1394921087 0.5201223063 C3 -0.1201610000 2 H7_0 H -0.6457128239 0.1574432164 0.4325434350 H 0.1201610000 0 O0_0 O -0.9380229415 -0.5646701889 0.5397513818 O1 -0.3770620000 2 O1_0 O -0.9188181641 -0.5541950334 0.6308097813 O1 -0.3770620000 2 C5_0 C -0.6550364082 0.0161119136 0.5795403650 C3 -0.1201610000 2 H4_0 H -0.7724090042 -0.2839596001 0.6416184713 H 0.1201610000 0 H6_0 H -0.5547845077 0.3043167244 0.5065669893 H 0.1201610000 0 H5_0 H -0.6119413724 0.0794523019 0.6115618339 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1796 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.5749997970 _cell_length_b 3.8437232123 _cell_length_c 15.0246437497 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.0052208960 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8230908242 0.2296472252 -0.3655229844 S2 -0.0456008000 3 C8_0 C -0.8006259928 0.3902027105 -0.4663006254 C3 0.4517458000 2 C11_0 C -0.9050815506 0.2130738821 -0.4017990338 C3 0.0995224000 2 N0_0 N -0.7391356912 0.4807746981 -0.4875256963 N -0.5066723000 2 C9_0 C -0.8556048711 0.4272982854 -0.5263310342 C3 -0.4854364000 2 C1_0 C -0.9547057526 0.0975230272 -0.3403199885 C4 -0.1639421000 3 C10_0 C -0.9142564803 0.3238004752 -0.4883161405 C3 -0.1193350000 2 C2_0 C -0.6806263108 0.4869580724 -0.4378335413 C3 0.4659746000 2 H0_0 H -0.7343968854 0.5767802175 -0.5513198323 H 0.3325750000 0 C0_0 C -0.8532530150 0.5700319379 -0.6123803049 C2 0.5043514000 1 H1_0 H -0.9509182252 0.2460827492 -0.2776837517 H 0.0677642000 0 H2_0 H -0.9484014739 -0.1772292918 -0.3218547704 H 0.0677642000 0 H3_0 H -1.0038676674 0.1338873500 -0.3722396846 H 0.0677642000 0 H8_0 H -0.9617119310 0.3334288796 -0.5249087105 H 0.1201610000 0 C3_0 C -0.6237684466 0.6270646196 -0.4751471237 C3 -0.3694294000 2 C7_0 C -0.6724669340 0.3626342274 -0.3492820331 C3 -0.1393062000 2 N2_0 N -0.8518277547 0.6959361576 -0.6832583066 N -0.4826460000 1 N1_0 N -0.6254233837 0.7733565544 -0.5630609683 N 0.6580224000 2 C4_0 C -0.5633821157 0.6334728539 -0.4253598595 C3 -0.0094750000 2 C6_0 C -0.6125208894 0.3710728030 -0.3014829123 C3 -0.1201610000 2 H7_0 H -0.7136058304 0.2558515528 -0.3168409357 H 0.1201610000 0 O0_0 O -0.6776483014 0.7585583735 -0.6131053873 O1 -0.3770620000 2 O1_0 O -0.5755134909 0.9152918158 -0.5888034779 O1 -0.3770620000 2 C5_0 C -0.5573419260 0.5049831878 -0.3394300970 C3 -0.1201610000 2 H4_0 H -0.5218747586 0.7451992154 -0.4559718356 H 0.1201610000 0 H6_0 H -0.6089795545 0.2752954915 -0.2331224328 H 0.1201610000 0 H5_0 H -0.5100871096 0.5074183216 -0.3020952915 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1797 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.2953050201 _cell_length_b 8.2384197626 _cell_length_c 46.0008318681 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.7130227921 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4061035587 0.4300552436 0.8446313599 S2 -0.0456008000 3 C8_0 C 0.3845805100 0.2516981350 0.8630776073 C3 0.4517458000 2 C11_0 C 0.4138292286 0.3320126956 0.8113422541 C3 0.0995224000 2 N0_0 N 0.3702511613 0.2333510325 0.8922205954 N -0.5066723000 2 C9_0 C 0.3844894029 0.1197812885 0.8437033186 C3 -0.4854364000 2 C1_0 C 0.4331850675 0.4283381320 0.7846149393 C4 -0.1639421000 3 C10_0 C 0.4003480732 0.1682098897 0.8143879916 C3 -0.1193350000 2 C2_0 C 0.3652201653 0.3422531244 0.9145074420 C3 0.4659746000 2 H0_0 H 0.3576848743 0.1159564308 0.8993838258 H 0.3325750000 0 C0_0 C 0.3730231862 -0.0413717342 0.8532838047 C2 0.5043514000 1 H1_0 H 0.5123297450 0.4666966986 0.7838194291 H 0.0677642000 0 H2_0 H 0.3866134796 0.5385429169 0.7833790688 H 0.0677642000 0 H3_0 H 0.4145620952 0.3554847508 0.7652413820 H 0.0677642000 0 H8_0 H 0.4009596926 0.0827889468 0.7963462515 H 0.1201610000 0 C3_0 C 0.3436680747 0.2871777341 0.9433065443 C3 -0.3694294000 2 C7_0 C 0.3790831187 0.5111417617 0.9109018452 C3 -0.1393062000 2 N2_0 N 0.3652600365 -0.1736405064 0.8622899449 N -0.4826460000 1 N1_0 N 0.3239674269 0.1207592923 0.9497648834 N 0.6580224000 2 C4_0 C 0.3397302095 0.3971540132 0.9666761600 C3 -0.0094750000 2 C6_0 C 0.3740250981 0.6171759242 0.9341331860 C3 -0.1201610000 2 H7_0 H 0.3927798576 0.5626856852 0.8896162315 H 0.1201610000 0 O0_0 O 0.3378433881 0.0139046900 0.9304436449 O1 -0.3770620000 2 O1_0 O 0.2940033997 0.0822050694 0.9743034852 O1 -0.3770620000 2 C5_0 C 0.3552328494 0.5608936876 0.9623054945 C3 -0.1201610000 2 H4_0 H 0.3227596547 0.3496164410 0.9880307539 H 0.1201610000 0 H6_0 H 0.3827227505 0.7466870599 0.9301684904 H 0.1201610000 0 H5_0 H 0.3505960904 0.6456758444 0.9803956243 H 0.1201610000 0 H6_1 H 0.6220590197 0.6455204526 0.8212765801 H 0.1201610000 0 C6_1 C 0.6322729611 0.7736856467 0.8163897619 C3 -0.1201610000 2 C5_1 C 0.6514910043 0.8231360966 0.7878546791 C3 -0.1201610000 2 C7_1 C 0.6287062564 0.8846274377 0.8388922136 C3 -0.1393062000 2 C4_1 C 0.6684188340 0.9854040930 0.7824163721 C3 -0.0094750000 2 H5_1 H 0.6557672115 0.7347575965 0.7703320660 H 0.1201610000 0 C2_1 C 0.6442430343 1.0520889867 0.8342112413 C3 0.4659746000 2 H7_1 H 0.6151005922 0.8375413491 0.8604915448 H 0.1201610000 0 C3_1 C 0.6654393678 1.1006038206 0.8050136081 C3 -0.3694294000 2 H4_1 H 0.6860666502 1.0277546500 0.7607679343 H 0.1201610000 0 N0_1 N 0.6411656503 1.1650775271 0.8559505428 N -0.5066723000 2 N1_1 N 0.6860357214 1.2655012146 0.7973542525 N 0.6580224000 2 C8_1 C 0.6266160833 1.1517245498 0.8851911066 C3 0.4517458000 2 H0_1 H 0.6551876867 1.2806845512 0.8481863904 H 0.3325750000 0 O0_1 O 0.7134716093 1.2981639753 0.7722607890 O1 -0.3770620000 2 O1_1 O 0.6755879401 1.3764715335 0.8161012981 O1 -0.3770620000 2 S0_1 S 0.6032815758 0.9768128944 0.9045749447 S2 -0.0456008000 3 C9_1 C 0.6271080047 1.2865590096 0.9038986753 C3 -0.4854364000 2 C11_1 C 0.5950641271 1.0806818655 0.9373047652 C3 0.0995224000 2 C0_1 C 0.6387029147 1.4466379299 0.8938450995 C2 0.5043514000 1 C10_1 C 0.6100452010 1.2434391068 0.9334046073 C3 -0.1193350000 2 C1_1 C 0.5741798890 0.9902393270 0.9645537740 C4 -0.1639421000 3 N2_1 N 0.6463152414 1.5790520028 0.8849183372 N -0.4826460000 1 H8_1 H 0.6091907514 1.3321174217 0.9509368802 H 0.1201610000 0 H1_1 H 0.5004419257 0.9296839943 0.9632875446 H 0.0677642000 0 H2_1 H 0.6313642626 0.8969728940 0.9694017814 H 0.0677642000 0 H3_1 H 0.5749238228 1.0743542331 0.9830392795 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1798 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8924515425 _cell_length_b 35.9793055597 _cell_length_c 8.5303967084 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.7473488893 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9765949179 0.6452390115 0.5705971333 S2 -0.0456008000 3 C8_0 C -0.8317031679 0.6497959956 0.3825137823 C3 0.4517458000 2 C11_0 C -0.8553136771 0.6899971551 0.6224948048 C3 0.0995224000 2 N0_0 N -0.8689794558 0.6245793237 0.2618296809 N -0.5066723000 2 C9_0 C -0.6828849037 0.6849920597 0.3638348172 C3 -0.4854364000 2 C1_0 C -0.9278181753 0.7042330984 0.7821467750 C4 -0.1639421000 3 C10_0 C -0.7010243370 0.7075537064 0.5007742693 C3 -0.1193350000 2 C2_0 C -1.0021432911 0.5894447241 0.2592483606 C3 0.4659746000 2 H0_0 H -0.8124181662 0.6337262959 0.1504570571 H 0.3325750000 0 C0_0 C -0.5296878552 0.6963195947 0.2243496319 C2 0.5043514000 1 H1_0 H -1.1172434031 0.6871966726 0.8415663331 H 0.0677642000 0 H2_0 H -1.0284259685 0.7327040655 0.7740563924 H 0.0677642000 0 H3_0 H -0.6956353767 0.7046589169 0.8586891541 H 0.0677642000 0 H8_0 H -0.6013329782 0.7357859238 0.5081479331 H 0.1201610000 0 C3_0 C -1.0701599304 0.5704125689 0.1136076096 C3 -0.3694294000 2 C7_0 C -1.0810115898 0.5698932336 0.3977193925 C3 -0.1393062000 2 N2_0 N -0.3954491210 0.7054530925 0.1094952791 N -0.4826460000 1 N1_0 N -0.9942494518 0.5862716324 -0.0360334957 N 0.6580224000 2 C4_0 C -1.2128833111 0.5345353738 0.1116140254 C3 -0.0094750000 2 C6_0 C -1.2205473616 0.5345939861 0.3923010371 C3 -0.1201610000 2 H7_0 H -1.0236734423 0.5821750493 0.5120603097 H 0.1201610000 0 O0_0 O -0.8401666353 0.6172490049 -0.0397665664 O1 -0.3770620000 2 O1_0 O -1.0781314325 0.5691161378 -0.1583004193 O1 -0.3770620000 2 C5_0 C -1.2886119171 0.5163701466 0.2489454187 C3 -0.1201610000 2 H4_0 H -1.2566590447 0.5216140456 -0.0024406127 H 0.1201610000 0 H6_0 H -1.2723921190 0.5208270857 0.5028585963 H 0.1201610000 0 H5_0 H -1.3938888304 0.4883060264 0.2454907651 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1799 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.3470311558 _cell_length_b 9.0357805846 _cell_length_c 16.5315754604 _cell_angle_alpha 90.0000000000 _cell_angle_beta 51.2932399328 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.1166315127 1.3008417822 -0.8273670857 S2 -0.0456008000 3 C8_0 C 1.1048196136 1.4884894278 -0.8005777304 C3 0.4517458000 2 C11_0 C 1.0696247147 1.2520076570 -0.6999416798 C3 0.0995224000 2 N0_0 N 1.1255873860 1.6032355423 -0.8672861381 N -0.5066723000 2 C9_0 C 1.0677996363 1.5106502052 -0.6958943497 C3 -0.4854364000 2 C1_0 C 1.0541845592 1.0944670747 -0.6666558032 C4 -0.1639421000 3 C10_0 C 1.0480267790 1.3754533405 -0.6403102154 C3 -0.1193350000 2 C2_0 C 1.1594459071 1.6056787036 -0.9695010184 C3 0.4659746000 2 H0_0 H 1.1128769742 1.7095785054 -0.8372396448 H 0.3325750000 0 C0_0 C 1.0508719302 1.6506280109 -0.6492971446 C2 0.5043514000 1 H1_0 H 1.0318326075 1.0875208150 -0.5868243307 H 0.0677642000 0 H2_0 H 1.1106483939 1.0255520445 -0.7162276968 H 0.0677642000 0 H3_0 H 1.0059809749 1.0446631300 -0.6687959950 H 0.0677642000 0 H8_0 H 1.0180777948 1.3697141419 -0.5582181678 H 0.1201610000 0 C3_0 C 1.1759732927 1.7438431633 -1.0220392717 C3 -0.3694294000 2 C7_0 C 1.1806748115 1.4759227242 -1.0290601640 C3 -0.1393062000 2 N2_0 N 1.0354178065 1.7644272079 -0.6067848894 N -0.4826460000 1 N1_0 N 1.1555054808 1.8848716087 -0.9710173554 N 0.6580224000 2 C4_0 C 1.2138089000 1.7473628047 -1.1278877278 C3 -0.0094750000 2 C6_0 C 1.2170868936 1.4824732047 -1.1329823684 C3 -0.1201610000 2 H7_0 H 1.1686714853 1.3676733685 -0.9936301135 H 0.1201610000 0 O0_0 O 1.1731083833 2.0006409615 -1.0217477778 O1 -0.3770620000 2 O1_0 O 1.1202013180 1.8882924523 -0.8751112312 O1 -0.3770620000 2 C5_0 C 1.2349809415 1.6184360794 -1.1841032841 C3 -0.1201610000 2 H4_0 H 1.2250696019 1.8558196886 -1.1628289606 H 0.1201610000 0 H6_0 H 1.2320814958 1.3786637085 -1.1747832219 H 0.1201610000 0 H5_0 H 1.2646797953 1.6222073091 -1.2663563790 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1800 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1025447012 _cell_length_b 22.1792977935 _cell_length_c 8.2866975037 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.5632200455 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1269038042 0.1644974234 -0.6035257819 S2 -0.0456008000 3 C8_0 C 0.1316620954 0.2066314798 -0.7764980186 C3 0.4517458000 2 C11_0 C 0.1333944677 0.0965238932 -0.7042642907 C3 0.0995224000 2 N0_0 N 0.1300719067 0.2680925434 -0.7906506406 N -0.5066723000 2 C9_0 C 0.1376226701 0.1683465801 -0.9084070308 C3 -0.4854364000 2 C1_0 C 0.1314883887 0.0384087636 -0.6146041029 C4 -0.1639421000 3 C10_0 C 0.1395719795 0.1060812347 -0.8642023256 C3 -0.1193350000 2 C2_0 C 0.1236909930 0.3130940046 -0.6810307394 C3 0.4659746000 2 H0_0 H 0.1368322130 0.2855893829 -0.9030109240 H 0.3325750000 0 C0_0 C 0.1390471972 0.1902300237 -1.0672252582 C2 0.5043514000 1 H1_0 H 0.0596257143 0.0308778516 -0.5892432950 H 0.0677642000 0 H2_0 H 0.1883976321 0.0369923612 -0.4943156719 H 0.0677642000 0 H3_0 H 0.1461051956 0.0008931960 -0.6909236800 H 0.0677642000 0 H8_0 H 0.1469161834 0.0701032556 -0.9491087244 H 0.1201610000 0 C3_0 C 0.1305225558 0.3751043980 -0.7265467954 C3 -0.3694294000 2 C7_0 C 0.1109849106 0.3019102276 -0.5203525132 C3 -0.1393062000 2 N2_0 N 0.1392784601 0.2093232332 -1.1989024479 N -0.4826460000 1 N1_0 N 0.1464560100 0.3928331306 -0.8834041293 N 0.6580224000 2 C4_0 C 0.1219991392 0.4217804902 -0.6162606295 C3 -0.0094750000 2 C6_0 C 0.1031391016 0.3485011767 -0.4136702678 C3 -0.1201610000 2 H7_0 H 0.1076984174 0.2561427104 -0.4751534007 H 0.1201610000 0 O0_0 O 0.1425961713 0.3534053804 -0.9954856486 O1 -0.3770620000 2 O1_0 O 0.1640500820 0.4468481510 -0.9071509471 O1 -0.3770620000 2 C5_0 C 0.1077944471 0.4089767763 -0.4613164528 C3 -0.1201610000 2 H4_0 H 0.1267235768 0.4681229659 -0.6562179856 H 0.1201610000 0 H6_0 H 0.0942839387 0.3376224190 -0.2904021545 H 0.1201610000 0 H5_0 H 0.1015492332 0.4455665255 -0.3772984232 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1801 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.8511146583 _cell_length_b 3.8276303671 _cell_length_c 15.7982420693 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.6346170094 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3353229144 -0.3327290198 -0.3616840605 S2 -0.0456008000 3 C8_0 C -0.3479680007 -0.3269295616 -0.4621591361 C3 0.4517458000 2 C11_0 C -0.2957805352 -0.1595144713 -0.3981464299 C3 0.0995224000 2 N0_0 N -0.3786063878 -0.4285192681 -0.4843928979 N -0.5066723000 2 C9_0 C -0.3221923039 -0.1887730186 -0.5218129753 C3 -0.4854364000 2 C1_0 C -0.2704010895 -0.0982404920 -0.3381412920 C4 -0.1639421000 3 C10_0 C -0.2928118190 -0.0951899835 -0.4839520710 C3 -0.1193350000 2 C2_0 C -0.4065117094 -0.5782365946 -0.4387215327 C3 0.4659746000 2 H0_0 H -0.3825711218 -0.3858648896 -0.5473307923 H 0.3325750000 0 C0_0 C -0.3257928345 -0.1478874662 -0.6087225797 C2 0.5043514000 1 H1_0 H -0.2811226819 0.0631319350 -0.2838329046 H 0.0677642000 0 H2_0 H -0.2480291074 0.0324933177 -0.3716483637 H 0.0677642000 0 H3_0 H -0.2619806998 -0.3440843580 -0.3116909642 H 0.0677642000 0 H8_0 H -0.2702057009 0.0156276205 -0.5198697692 H 0.1201610000 0 C3_0 C -0.4357365322 -0.6529857686 -0.4801046420 C3 -0.3694294000 2 C7_0 C -0.4084272167 -0.6667931844 -0.3514036789 C3 -0.1393062000 2 N2_0 N -0.3292619414 -0.1155696288 -0.6808447712 N -0.4826460000 1 N1_0 N -0.4371826364 -0.5829648695 -0.5689680733 N 0.6580224000 2 C4_0 C -0.4647943194 -0.8001998853 -0.4340889245 C3 -0.0094750000 2 C6_0 C -0.4372422006 -0.8163984131 -0.3076599281 C3 -0.1201610000 2 H7_0 H -0.3870456797 -0.6187434777 -0.3166079194 H 0.1201610000 0 O0_0 O -0.4125019707 -0.4291366555 -0.6123775314 O1 -0.3770620000 2 O1_0 O -0.4625911319 -0.6736160044 -0.6018578165 O1 -0.3770620000 2 C5_0 C -0.4657612395 -0.8827383375 -0.3488380892 C3 -0.1201610000 2 H4_0 H -0.4866467521 -0.8436231002 -0.4671960179 H 0.1201610000 0 H6_0 H -0.4374572024 -0.8786703762 -0.2402769768 H 0.1201610000 0 H5_0 H -0.4884917427 -1.0001526170 -0.3151926611 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1802 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.8495994616 _cell_length_b 16.6290999273 _cell_length_c 7.5197452712 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.2985201465 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2460863923 0.9714351912 -0.3273717090 S2 -0.0456008000 3 C8_0 C -0.2192014113 0.8803276285 -0.2273447204 C3 0.4517458000 2 C11_0 C -0.0929076293 1.0117378169 -0.2792570725 C3 0.0995224000 2 N0_0 N -0.2987319277 0.8125246598 -0.2264413572 N -0.5066723000 2 C9_0 C -0.0950651170 0.8821696483 -0.1579851584 C3 -0.4854364000 2 C1_0 C -0.0529765098 1.0957015102 -0.3320327142 C4 -0.1639421000 3 C10_0 C -0.0240925963 0.9568870369 -0.1906489899 C3 -0.1193350000 2 C2_0 C -0.4292959176 0.8031104146 -0.2660602460 C3 0.4659746000 2 H0_0 H -0.2520940419 0.7580294512 -0.2084743866 H 0.3325750000 0 C0_0 C -0.0482193139 0.8169339905 -0.0646301450 C2 0.5043514000 1 H1_0 H -0.1190151050 1.1404429095 -0.2540593090 H 0.0677642000 0 H2_0 H -0.0573415271 1.1074439493 -0.4745372087 H 0.0677642000 0 H3_0 H 0.0525620109 1.1069386734 -0.3088089390 H 0.0677642000 0 H8_0 H 0.0738896910 0.9696185799 -0.1465416648 H 0.1201610000 0 C3_0 C -0.4820656645 0.7248419125 -0.2966782201 C3 -0.3694294000 2 C7_0 C -0.5180910311 0.8690605590 -0.2776212284 C3 -0.1393062000 2 N2_0 N -0.0112482547 0.7633443993 0.0168906561 N -0.4826460000 1 N1_0 N -0.4043994874 0.6524802502 -0.2827836339 N 0.6580224000 2 C4_0 C -0.6143248433 0.7155989216 -0.3423346467 C3 -0.0094750000 2 C6_0 C -0.6483415145 0.8583224285 -0.3216961974 C3 -0.1201610000 2 H7_0 H -0.4859624454 0.9292328374 -0.2451433707 H 0.1201610000 0 O0_0 O -0.2920768582 0.6568046827 -0.2203535683 O1 -0.3770620000 2 O1_0 O -0.4488969563 0.5872919275 -0.3319405811 O1 -0.3770620000 2 C5_0 C -0.6977241684 0.7814738675 -0.3562532794 C3 -0.1201610000 2 H4_0 H -0.6479694125 0.6547644505 -0.3661027405 H 0.1201610000 0 H6_0 H -0.7132179006 0.9111443868 -0.3275392801 H 0.1201610000 0 H5_0 H -0.8002357058 0.7734990312 -0.3914400657 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1803 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.1194229467 _cell_length_b 7.6945584092 _cell_length_c 15.9025537342 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.3088107670 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7613545637 0.4125335970 0.4257503982 S2 -0.0456008000 3 C8_0 C -0.8210688462 0.4846216813 0.5459629232 C3 0.4517458000 2 C11_0 C -0.8984212876 0.2841706382 0.4627075128 C3 0.0995224000 2 N0_0 N -0.7554455193 0.5858274915 0.5760836051 N -0.5066723000 2 C9_0 C -0.9449295446 0.4116456590 0.6118567554 C3 -0.4854364000 2 C1_0 C -0.9059239796 0.1794068341 0.3871056497 C4 -0.1639421000 3 C10_0 C -0.9869455757 0.2981403444 0.5632304590 C3 -0.1193350000 2 C2_0 C -0.6358818749 0.6666418978 0.5211215035 C3 0.4659746000 2 H0_0 H -0.7928740012 0.5915813636 0.6518527106 H 0.3325750000 0 C0_0 C -1.0195381969 0.4480298371 0.7149727650 C2 0.5043514000 1 H1_0 H -0.8899854642 0.2589178353 0.3240524456 H 0.0677642000 0 H2_0 H -1.0030917274 0.1197485896 0.4210204591 H 0.0677642000 0 H3_0 H -0.8324900461 0.0746917441 0.3557176644 H 0.0677642000 0 H8_0 H -1.0808854270 0.2313749787 0.6034626450 H 0.1201610000 0 C3_0 C -0.5703187156 0.7307776513 0.5676689266 C3 -0.3694294000 2 C7_0 C -0.5711441605 0.6911822927 0.4168093729 C3 -0.1393062000 2 N2_0 N -1.0828994190 0.4801860470 0.8005739906 N -0.4826460000 1 N1_0 N -0.6276344039 0.7237578633 0.6733738589 N 0.6580224000 2 C4_0 C -0.4444937931 0.8044174540 0.5100545086 C3 -0.0094750000 2 C6_0 C -0.4471652289 0.7636264756 0.3616927839 C3 -0.1201610000 2 H7_0 H -0.6200536579 0.6586546633 0.3782458660 H 0.1201610000 0 O0_0 O -0.7406387948 0.6569974762 0.7287001248 O1 -0.3770620000 2 O1_0 O -0.5659830879 0.7832164335 0.7091877066 O1 -0.3770620000 2 C5_0 C -0.3811513317 0.8179755871 0.4075070383 C3 -0.1201610000 2 H4_0 H -0.3994916315 0.8516822248 0.5491024429 H 0.1201610000 0 H6_0 H -0.4027687734 0.7807285690 0.2816334501 H 0.1201610000 0 H5_0 H -0.2833197945 0.8747079496 0.3645109319 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1804 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 7.2970814958 _cell_length_b 3.8937866208 _cell_length_c 42.5051606669 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.4991723495 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1080631339 0.4840486501 0.4133037360 S2 -0.0456008000 3 C8_0 C -0.8832803504 0.6279353898 0.4030328767 C3 0.4517458000 2 C11_0 C -1.1161174245 0.6071872829 0.4527923439 C3 0.0995224000 2 N0_0 N -0.7754005763 0.6057398635 0.3738437203 N -0.5066723000 2 C9_0 C -0.8189390552 0.7752184274 0.4295013501 C3 -0.4854364000 2 C1_0 C -1.2855254990 0.5473188855 0.4763734108 C4 -0.1639421000 3 C10_0 C -0.9529576783 0.7573623199 0.4575259889 C3 -0.1193350000 2 C2_0 C -0.8081601510 0.4705990135 0.3454317553 C3 0.4659746000 2 H0_0 H -0.6417766873 0.7027768530 0.3720700181 H 0.3325750000 0 C0_0 C -0.6442840243 0.9326735839 0.4279589474 C2 0.5043514000 1 H1_0 H -1.3221864167 0.2737636670 0.4782651092 H 0.0677642000 0 H2_0 H -1.4056059405 0.6826922376 0.4695345536 H 0.0677642000 0 H3_0 H -1.2622619250 0.6387609358 0.4998937028 H 0.0677642000 0 H8_0 H -0.9269978443 0.8546612656 0.4804224218 H 0.1201610000 0 C3_0 C -0.6657992989 0.4812747073 0.3182615775 C3 -0.3694294000 2 C7_0 C -0.9780247497 0.3170423481 0.3409576910 C3 -0.1393062000 2 N2_0 N -0.5005763229 1.0707821628 0.4265053643 N -0.4826460000 1 N1_0 N -0.4893534886 0.6430788912 0.3187184081 N 0.6580224000 2 C4_0 C -0.6961913052 0.3389301077 0.2891342379 C3 -0.0094750000 2 C6_0 C -1.0046161168 0.1770211309 0.3120227438 C3 -0.1201610000 2 H7_0 H -1.0922982363 0.3058226402 0.3604829539 H 0.1201610000 0 O0_0 O -0.4521636126 0.7717077113 0.3444923066 O1 -0.3770620000 2 O1_0 O -0.3763580797 0.6587652759 0.2936939895 O1 -0.3770620000 2 C5_0 C -0.8625176270 0.1851744272 0.2858381737 C3 -0.1201610000 2 H4_0 H -0.5842006080 0.3547387717 0.2693518099 H 0.1201610000 0 H6_0 H -1.1371919116 0.0566475962 0.3099368634 H 0.1201610000 0 H5_0 H -0.8809986179 0.0708362930 0.2631658401 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1805 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.6646776318 _cell_length_b 8.1911492131 _cell_length_c 11.3190029224 _cell_angle_alpha 79.9996007189 _cell_angle_beta 89.6531380378 _cell_angle_gamma 91.3164201083 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2582130072 0.6416278704 0.5988047102 S2 -0.0456008000 3 C8_0 C 0.2545429028 0.8530914506 0.5514022830 C3 0.4517458000 2 C11_0 C 0.2932952866 0.6606560111 0.7478587301 C3 0.0995224000 2 N0_0 N 0.2320714697 0.9367193253 0.4364198781 N -0.5066723000 2 C9_0 C 0.2791579688 0.9357285953 0.6494207019 C3 -0.4854364000 2 C1_0 C 0.3090366682 0.5103683113 0.8429093998 C4 -0.1639421000 3 C10_0 C 0.3018550300 0.8241905741 0.7599975530 C3 -0.1193350000 2 C2_0 C 0.2179072635 0.8836016151 0.3285576098 C3 0.4659746000 2 H0_0 H 0.2309975992 1.0652803367 0.4249178557 H 0.3325750000 0 C0_0 C 0.2830182327 1.1096135295 0.6372735822 C2 0.5043514000 1 H1_0 H 0.4079214506 0.5378014060 0.9144834739 H 0.0677642000 0 H2_0 H 0.3698271007 0.4055602729 0.8069988941 H 0.0677642000 0 H3_0 H 0.1616592171 0.4703009753 0.8832895409 H 0.0677642000 0 H8_0 H 0.3274605503 0.8661733370 0.8447857322 H 0.1201610000 0 C3_0 C 0.2046418358 1.0023738984 0.2196578540 C3 -0.3694294000 2 C7_0 C 0.2163231314 0.7144002830 0.3171032590 C3 -0.1393062000 2 N2_0 N 0.2862575374 1.2545857594 0.6254457109 N -0.4826460000 1 N1_0 N 0.2061687941 1.1778395244 0.2176473541 N 0.6580224000 2 C4_0 C 0.1891101969 0.9499487034 0.1079444526 C3 -0.0094750000 2 C6_0 C 0.1993257733 0.6655853418 0.2066759665 C3 -0.1201610000 2 H7_0 H 0.2284050997 0.6187865415 0.3961229899 H 0.1201610000 0 O0_0 O 0.2143069879 1.2328723459 0.3155514170 O1 -0.3770620000 2 O1_0 O 0.2000290170 1.2741784796 0.1192718703 O1 -0.3770620000 2 C5_0 C 0.1844161718 0.7833557630 0.1009682453 C3 -0.1201610000 2 H4_0 H 0.1796350341 1.0454955758 0.0285217379 H 0.1201610000 0 H6_0 H 0.1981992847 0.5335337371 0.2026304098 H 0.1201610000 0 H5_0 H 0.1667585658 0.7432059354 0.0147666919 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1806 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.9369677554 _cell_length_b 4.8052890177 _cell_length_c 20.4394757494 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.3981865136 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4014430872 0.3628720823 0.5638981618 S2 -0.0456008000 3 C8_0 C -1.2945964443 0.5550879896 0.4978278541 C3 0.4517458000 2 C11_0 C -1.3229330188 0.2253164943 0.6008089206 C3 0.0995224000 2 N0_0 N -1.3107363275 0.7225958505 0.4486104650 N -0.5066723000 2 C9_0 C -1.2006110167 0.5137008396 0.5048065574 C3 -0.4854364000 2 C1_0 C -1.3721950317 0.0280671828 0.6650270933 C4 -0.1639421000 3 C10_0 C -1.2176448165 0.3228255331 0.5632082404 C3 -0.1193350000 2 C2_0 C -1.2517363482 0.7168322294 0.3722206856 C3 0.4659746000 2 H0_0 H -1.3791355423 0.8465560603 0.4687439619 H 0.3325750000 0 C0_0 C -1.1016567887 0.6578513993 0.4619294367 C2 0.5043514000 1 H1_0 H -1.4058399578 -0.1574939917 0.6518262507 H 0.0677642000 0 H2_0 H -1.4388219461 0.1257312254 0.7145736307 H 0.0677642000 0 H3_0 H -1.3099757984 -0.0385560401 0.6799752542 H 0.0677642000 0 H8_0 H -1.1529814867 0.2626921334 0.5759502564 H 0.1201610000 0 C3_0 C -1.2761139493 0.8982024798 0.3265234188 C3 -0.3694294000 2 C7_0 C -1.1648087901 0.5267670672 0.3344304103 C3 -0.1393062000 2 N2_0 N -1.0198377849 0.7785563195 0.4266809766 N -0.4826460000 1 N1_0 N -1.3637593284 1.0958997425 0.3568971724 N 0.6580224000 2 C4_0 C -1.2145753451 0.8891390454 0.2483171304 C3 -0.0094750000 2 C6_0 C -1.1065111096 0.5184411302 0.2574720914 C3 -0.1201610000 2 H7_0 H -1.1454158738 0.3806213520 0.3670840969 H 0.1201610000 0 O0_0 O -1.4246542510 1.1058438612 0.4268664057 O1 -0.3770620000 2 O1_0 O -1.3783586033 1.2535563252 0.3140715835 O1 -0.3770620000 2 C5_0 C -1.1300947289 0.7019106814 0.2134349828 C3 -0.1201610000 2 H4_0 H -1.2363137533 1.0339594203 0.2166688774 H 0.1201610000 0 H6_0 H -1.0416422182 0.3649477117 0.2304796530 H 0.1201610000 0 H5_0 H -1.0832420314 0.6920584735 0.1529582624 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1807 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9044055963 _cell_length_b 35.8327211449 _cell_length_c 8.5495006026 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.3684813601 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9585273702 0.8545986747 0.9297441153 S2 -0.0456008000 3 C8_0 C -0.8156180812 0.8502341267 1.1178675935 C3 0.4517458000 2 C11_0 C -0.8313034180 0.8098364212 0.8782101113 C3 0.0995224000 2 N0_0 N -0.8575842169 0.8754764449 1.2383138779 N -0.5066723000 2 C9_0 C -0.6626379486 0.8151246867 1.1368389198 C3 -0.4854364000 2 C1_0 C -0.9000901279 0.7954132653 0.7186657039 C4 -0.1639421000 3 C10_0 C -0.6764277851 0.7924427083 1.0001231017 C3 -0.1193350000 2 C2_0 C -0.9954739096 0.9105851310 1.2407498477 C3 0.4659746000 2 H0_0 H -0.8004863144 0.8664008712 1.3495547640 H 0.3325750000 0 C0_0 C -0.5094640700 0.8040222510 1.2764248783 C2 0.5043514000 1 H1_0 H -0.9982391005 0.7667283747 0.7264624677 H 0.0677642000 0 H2_0 H -0.6676293339 0.7951905607 0.6431866437 H 0.0677642000 0 H3_0 H -1.0893608415 0.8122954835 0.6585072105 H 0.0677642000 0 H8_0 H -0.5734847805 0.7642485657 0.9930936015 H 0.1201610000 0 C3_0 C -1.0659120122 0.9296029424 1.3860241862 C3 -0.3694294000 2 C7_0 C -1.0766114697 0.9300936572 1.1025336684 C3 -0.1393062000 2 N2_0 N -0.3751905440 0.7950581896 1.3913117419 N -0.4826460000 1 N1_0 N -0.9888918175 0.9137742158 1.5355736501 N 0.6580224000 2 C4_0 C -1.2121061962 0.9654329720 1.3879361375 C3 -0.0094750000 2 C6_0 C -1.2197184251 0.9653600624 1.1078544020 C3 -0.1201610000 2 H7_0 H -1.0185127706 0.9178360622 0.9884404920 H 0.1201610000 0 O0_0 O -1.0742025252 0.9309448412 1.6575247697 O1 -0.3770620000 2 O1_0 O -0.8327115610 0.8828012091 1.5395308874 O1 -0.3770620000 2 C5_0 C -1.2894668315 0.9835840941 1.2508793539 C3 -0.1201610000 2 H4_0 H -1.2571304007 0.9783392687 1.5017125259 H 0.1201610000 0 H6_0 H -1.2729426113 0.9790966146 0.9974876034 H 0.1201610000 0 H5_0 H -1.3973557496 1.0116287681 1.2543007150 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1808 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 19.1721556075 _cell_length_b 7.0503003247 _cell_length_c 20.5441230298 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.1667178382 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3812325321 0.9413664907 0.2032267502 S2 -0.0456008000 3 C8_0 C -0.4484767809 1.0006861718 0.2325377245 C3 0.4517458000 2 C11_0 C -0.2999286463 0.9312129693 0.2943623608 C3 0.0995224000 2 N0_0 N -0.5304911063 1.0199841880 0.1873356092 N -0.5066723000 2 C9_0 C -0.4081669378 1.0098760273 0.3114358623 C3 -0.4854364000 2 C1_0 C -0.2187717742 0.8762854764 0.3076155562 C4 -0.1639421000 3 C10_0 C -0.3236873182 0.9711260971 0.3455398614 C3 -0.1193350000 2 C2_0 C -0.5768519156 1.0526577152 0.1114344218 C3 0.4659746000 2 H0_0 H -0.5659984646 0.9986314895 0.2115533533 H 0.3325750000 0 C0_0 C -0.4482771080 1.0489093114 0.3516545761 C2 0.5043514000 1 H1_0 H -0.2038856142 0.9425190261 0.2677189604 H 0.0677642000 0 H2_0 H -0.2146811151 0.7218232189 0.3027389957 H 0.0677642000 0 H3_0 H -0.1727960806 0.9184879943 0.3646397655 H 0.0677642000 0 H8_0 H -0.2821622176 0.9764575614 0.4060345769 H 0.1201610000 0 C3_0 C -0.6630448965 1.0435748542 0.0748875510 C3 -0.3694294000 2 C7_0 C -0.5436255930 1.1027307742 0.0660721367 C3 -0.1393062000 2 N2_0 N -0.4820545385 1.0791576035 0.3848811017 N -0.4826460000 1 N1_0 N -0.7047649817 1.0078364341 0.1151661826 N 0.6580224000 2 C4_0 C -0.7109949630 1.0749041152 -0.0030382677 C3 -0.0094750000 2 C6_0 C -0.5919545957 1.1364601793 -0.0101995715 C3 -0.1201610000 2 H7_0 H -0.4787721601 1.1225801379 0.0922122274 H 0.1201610000 0 O0_0 O -0.6644427943 0.9731687177 0.1852934691 O1 -0.3770620000 2 O1_0 O -0.7796894350 1.0135229514 0.0810638031 O1 -0.3770620000 2 C5_0 C -0.6763407345 1.1194862746 -0.0458847865 C3 -0.1201610000 2 H4_0 H -0.7760286546 1.0627106959 -0.0283393919 H 0.1201610000 0 H6_0 H -0.5635357661 1.1799186520 -0.0423730803 H 0.1201610000 0 H5_0 H -0.7147348520 1.1437564742 -0.1060985775 H 0.1201610000 0 H6_1 H -0.3648209898 1.4181254386 0.1833802053 H 0.1201610000 0 C6_1 C -0.3221880392 1.4018559905 0.1634414681 C3 -0.1201610000 2 C5_1 C -0.3497717323 1.4019849204 0.0858538051 C3 -0.1201610000 2 C7_1 C -0.2409718285 1.3838737307 0.2159824978 C3 -0.1393062000 2 C4_1 C -0.2940377690 1.3888773115 0.0622912219 C3 -0.0094750000 2 H5_1 H -0.4137143267 1.4154906330 0.0446201935 H 0.1201610000 0 C2_1 C -0.1821392985 1.3674810179 0.1940092666 C3 0.4659746000 2 H7_1 H -0.2232651997 1.3859317900 0.2752509611 H 0.1201610000 0 C3_1 C -0.2111441683 1.3737400547 0.1145028970 C3 -0.3694294000 2 H4_1 H -0.3128808866 1.3908534803 0.0028269362 H 0.1201610000 0 N0_1 N -0.1014172410 1.3483084085 0.2438370529 N -0.5066723000 2 N1_1 N -0.1581250208 1.3658707491 0.0843775171 N 0.6580224000 2 C8_1 C -0.0585876365 1.3256116930 0.3203864820 C3 0.4517458000 2 H0_1 H -0.0690005316 1.3449385300 0.2158038621 H 0.3325750000 0 O0_1 O -0.1866947024 1.3734042154 0.0147274372 O1 -0.3770620000 2 O1_1 O -0.0827116845 1.3519009550 0.1289734869 O1 -0.3770620000 2 S0_1 S -0.0976729778 1.2970838540 0.3793068670 S2 -0.0456008000 3 C9_1 C 0.0260905983 1.3173133441 0.3622674699 C3 -0.4854364000 2 C11_1 C -0.0031283020 1.2713852462 0.4589415789 C3 0.0995224000 2 C0_1 C 0.0756125528 1.3407256939 0.3302646109 C2 0.5043514000 1 C10_1 C 0.0561961497 1.2852710570 0.4406710121 C3 -0.1193350000 2 C1_1 C 0.0037369535 1.2422092432 0.5337511953 C4 -0.1639421000 3 N2_1 N 0.1175574472 1.3609480002 0.3044768914 N -0.4826460000 1 H8_1 H 0.1201066000 1.2768521805 0.4823000141 H 0.1201610000 0 H1_1 H -0.0118360708 1.0970441818 0.5412026574 H 0.0677642000 0 H2_1 H -0.0368448735 1.3361499416 0.5418263530 H 0.0677642000 0 H3_1 H 0.0656381089 1.2718602316 0.5784648484 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1809 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0515992043 _cell_length_b 9.0206742609 _cell_length_c 14.7797049097 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6826334135 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5582185016 0.0644878083 -0.1290342584 S2 -0.0456008000 3 C8_0 C -0.5904649412 -0.1217064733 -0.1497493427 C3 0.4517458000 2 C11_0 C -0.7280329391 0.1179712354 -0.1729470842 C3 0.0995224000 2 N0_0 N -0.5004708364 -0.2388535277 -0.1280110967 N -0.5066723000 2 C9_0 C -0.7291372095 -0.1396044314 -0.1903643209 C3 -0.4854364000 2 C1_0 C -0.7724348371 0.2767354666 -0.1759632097 C4 -0.1639421000 3 C10_0 C -0.8056737235 -0.0025676969 -0.2024894210 C3 -0.1193350000 2 C2_0 C -0.3559364578 -0.2443350137 -0.1012543985 C3 0.4659746000 2 H0_0 H -0.5457644695 -0.3439908633 -0.1323450917 H 0.3325750000 0 C0_0 C -0.7872752580 -0.2772152348 -0.2176103776 C2 0.5043514000 1 H1_0 H -0.6928596242 0.3453523630 -0.2132485239 H 0.0677642000 0 H2_0 H -0.7819602877 0.3250286946 -0.1080338305 H 0.0677642000 0 H3_0 H -0.8798795083 0.2863686003 -0.2092525572 H 0.0677642000 0 H8_0 H -0.9149930556 0.0059616312 -0.2325445805 H 0.1201610000 0 C3_0 C -0.2866880487 -0.3835987449 -0.0814900705 C3 -0.3694294000 2 C7_0 C -0.2661987840 -0.1167569079 -0.0941958406 C3 -0.1393062000 2 N2_0 N -0.8394955470 -0.3898140808 -0.2405502583 N -0.4826460000 1 N1_0 N -0.3638519235 -0.5224058636 -0.0844051785 N 0.6580224000 2 C4_0 C -0.1364311805 -0.3902161037 -0.0587559324 C3 -0.0094750000 2 C6_0 C -0.1188524218 -0.1259479139 -0.0707258258 C3 -0.1201610000 2 H7_0 H -0.3105796625 -0.0084624440 -0.1112170638 H 0.1201610000 0 O0_0 O -0.4971117124 -0.5243685059 -0.1104186796 O1 -0.3770620000 2 O1_0 O -0.2996132744 -0.6382738276 -0.0610207557 O1 -0.3770620000 2 C5_0 C -0.0519995436 -0.2631861536 -0.0525978446 C3 -0.1201610000 2 H4_0 H -0.0896941313 -0.4995495666 -0.0476776243 H 0.1201610000 0 H6_0 H -0.0539222389 -0.0243133670 -0.0692557108 H 0.1201610000 0 H5_0 H 0.0645137762 -0.2699993947 -0.0349889871 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1810 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.4773086751 _cell_length_b 3.8820470590 _cell_length_c 36.6231428829 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.0946789018 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0372070249 0.1938530359 -0.8940139505 S2 -0.0456008000 3 C8_0 C 1.1379211012 0.2012945033 -0.9028574977 C3 0.4517458000 2 C11_0 C 1.0330076952 0.0112476627 -0.9369322257 C3 0.0995224000 2 N0_0 N 1.1859895123 0.3038450519 -0.8791434883 N -0.5066723000 2 C9_0 C 1.1664530868 0.0642420045 -0.9382449991 C3 -0.4854364000 2 C1_0 C 0.9565321816 -0.0721594165 -0.9469467143 C4 -0.1639421000 3 C10_0 C 1.1062233386 -0.0424235801 -0.9571288648 C3 -0.1193350000 2 C2_0 C 1.1706750567 0.4601576465 -0.8451173819 C3 0.4659746000 2 H0_0 H 1.2446651097 0.2457333925 -0.8870344286 H 0.3325750000 0 C0_0 C 1.2464501079 0.0272318141 -0.9530923880 C2 0.5043514000 1 H1_0 H 0.9221775535 0.1586521210 -0.9504436685 H 0.0677642000 0 H2_0 H 0.9204526274 -0.2309888537 -0.9255801225 H 0.0677642000 0 H3_0 H 0.9658508448 -0.2162459130 -0.9731483993 H 0.0677642000 0 H8_0 H 1.1181735986 -0.1593480049 -0.9846289820 H 0.1201610000 0 C3_0 C 1.2316939186 0.5169210124 -0.8244328456 C3 -0.3694294000 2 C7_0 C 1.0953223915 0.5760829115 -0.8284546944 C3 -0.1393062000 2 N2_0 N 1.3128525779 -0.0075213652 -0.9653814791 N -0.4826460000 1 N1_0 N 1.3106636600 0.4087294352 -0.8375599000 N 0.6580224000 2 C4_0 C 1.2155983398 0.6755343446 -0.7892928097 C3 -0.0094750000 2 C6_0 C 1.0810816349 0.7306485110 -0.7938551803 C3 -0.1201610000 2 H7_0 H 1.0473162370 0.5502343223 -0.8432762625 H 0.1201610000 0 O0_0 O 1.3274402375 0.2544820646 -0.8685930333 O1 -0.3770620000 2 O1_0 O 1.3609490757 0.4638666792 -0.8182324381 O1 -0.3770620000 2 C5_0 C 1.1410212700 0.7791349298 -0.7735958678 C3 -0.1201610000 2 H4_0 H 1.2641524789 0.7141031363 -0.7750269172 H 0.1201610000 0 H6_0 H 1.0220085701 0.8181341899 -0.7827246407 H 0.1201610000 0 H5_0 H 1.1296254721 0.8981326132 -0.7461661500 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1811 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9205644806 _cell_length_b 13.0158208937 _cell_length_c 23.3758785950 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.0599189645 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4023773464 0.2981401606 -0.4978871211 S2 -0.0456008000 3 C8_0 C -0.5110924850 0.2433272250 -0.5618791368 C3 0.4517458000 2 C11_0 C -0.5615532179 0.1951355141 -0.4571074862 C3 0.0995224000 2 N0_0 N -0.4399831107 0.2804581082 -0.6159195866 N -0.5066723000 2 C9_0 C -0.6737360103 0.1487222143 -0.5511988376 C3 -0.4854364000 2 C1_0 C -0.5292960905 0.1931622431 -0.3939174863 C4 -0.1639421000 3 C10_0 C -0.6969371931 0.1227414621 -0.4916836508 C3 -0.1193350000 2 C2_0 C -0.2798196571 0.3686979419 -0.6351015444 C3 0.4659746000 2 H0_0 H -0.4874255190 0.2315640462 -0.6497245576 H 0.3325750000 0 C0_0 C -0.8028711949 0.0887170809 -0.5954371841 C2 0.5043514000 1 H1_0 H -0.2623243805 0.1852589082 -0.3825836253 H 0.0677642000 0 H2_0 H -0.6692574605 0.1270490915 -0.3754845346 H 0.0677642000 0 H3_0 H -0.6303499968 0.2628638460 -0.3726335136 H 0.0677642000 0 H8_0 H -0.8111201883 0.0521026018 -0.4749418068 H 0.1201610000 0 C3_0 C -0.1758055426 0.3795946511 -0.6944268783 C3 -0.3694294000 2 C7_0 C -0.2075715772 0.4518858731 -0.5989633096 C3 -0.1393062000 2 N2_0 N -0.9164379521 0.0413219623 -0.6326145734 N -0.4826460000 1 N1_0 N -0.2246122245 0.2990004839 -0.7354084479 N 0.6580224000 2 C4_0 C -0.0162876199 0.4695232012 -0.7154063727 C3 -0.0094750000 2 C6_0 C -0.0465242324 0.5396328167 -0.6203937205 C3 -0.1201610000 2 H7_0 H -0.2878208784 0.4488684919 -0.5537791473 H 0.1201610000 0 O0_0 O -0.4155875234 0.2235247393 -0.7214048540 O1 -0.3770620000 2 O1_0 O -0.0770060331 0.3051377334 -0.7834606380 O1 -0.3770620000 2 C5_0 C 0.0488942975 0.5498277338 -0.6787376167 C3 -0.1201610000 2 H4_0 H 0.0492412247 0.4749095171 -0.7611676494 H 0.1201610000 0 H6_0 H 0.0014711846 0.6021934983 -0.5908259843 H 0.1201610000 0 H5_0 H 0.1694975351 0.6197133050 -0.6954054543 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1812 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 22.5075069843 _cell_length_b 14.6481293140 _cell_length_c 7.5432454106 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3013433686 0.4047587967 0.8910777976 S2 -0.0456008000 3 C8_0 C -0.2781941734 0.3006494866 0.8085276666 C3 0.4517458000 2 C11_0 C -0.3761113509 0.3755788149 0.8760688389 C3 0.0995224000 2 N0_0 N -0.2207942177 0.2712766810 0.7861266088 N -0.5066723000 2 C9_0 C -0.3274886222 0.2456713851 0.7683882870 C3 -0.4854364000 2 C1_0 C -0.4234235641 0.4418193052 0.9269131015 C4 -0.1639421000 3 C10_0 C -0.3824748133 0.2893601761 0.8089061660 C3 -0.1193350000 2 C2_0 C -0.1673016797 0.3111439800 0.8247037549 C3 0.4659746000 2 H0_0 H -0.2151058611 0.2061591615 0.7347761707 H 0.3325750000 0 C0_0 C -0.3225534256 0.1583364216 0.6917344964 C2 0.5043514000 1 H1_0 H -0.4158773186 0.4703444818 1.0595804688 H 0.0677642000 0 H2_0 H -0.4666603171 0.4071802599 0.9251419251 H 0.0677642000 0 H3_0 H -0.4256789850 0.4993458233 0.8334020919 H 0.0677642000 0 H8_0 H -0.4253245823 0.2574149478 0.7850980391 H 0.1201610000 0 C3_0 C -0.1130224865 0.2622133275 0.7936234183 C3 -0.3694294000 2 C7_0 C -0.1617750783 0.4000748411 0.8956995416 C3 -0.1393062000 2 N2_0 N -0.3182511296 0.0867428039 0.6236794287 N -0.4826460000 1 N1_0 N -0.1115172082 0.1742674469 0.7113173399 N 0.6580224000 2 C4_0 C -0.0579022478 0.3004737092 0.8405141846 C3 -0.0094750000 2 C6_0 C -0.1070598445 0.4365634783 0.9396602890 C3 -0.1201610000 2 H7_0 H -0.2009667979 0.4420024221 0.9164164936 H 0.1201610000 0 O0_0 O -0.1596381964 0.1346326007 0.6706403904 O1 -0.3770620000 2 O1_0 O -0.0622485932 0.1379480544 0.6789001562 O1 -0.3770620000 2 C5_0 C -0.0544412139 0.3863775665 0.9145075029 C3 -0.1201610000 2 H4_0 H -0.0185109491 0.2594934032 0.8161492898 H 0.1201610000 0 H6_0 H -0.1055361279 0.5050912614 0.9959061439 H 0.1201610000 0 H5_0 H -0.0115314213 0.4140187155 0.9537782382 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1813 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.1031465965 _cell_length_b 3.8151679743 _cell_length_c 15.1080945955 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.6952586187 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4112738735 1.0109279161 0.9462829056 S2 -0.0456008000 3 C8_0 C 0.4022675010 0.8730358388 1.0569748035 C3 0.4517458000 2 C11_0 C 0.4521705531 0.9264842301 0.9392485240 C3 0.0995224000 2 N0_0 N 0.3723785278 0.8889144740 1.1119295871 N -0.5066723000 2 C9_0 C 0.4303018537 0.7679748393 1.0870560387 C3 -0.4854364000 2 C1_0 C 0.4754344452 0.9837378883 0.8538373059 C4 -0.1639421000 3 C10_0 C 0.4584705403 0.8008833222 1.0192342865 C3 -0.1193350000 2 C2_0 C 0.3427443690 0.7935293680 1.0940797210 C3 0.4659746000 2 H0_0 H 0.3714485849 0.9493666226 1.1790594110 H 0.3325750000 0 C0_0 C 0.4296787780 0.6315758547 1.1740362063 C2 0.5043514000 1 H1_0 H 0.4781910806 1.2630440448 0.8366404962 H 0.0677642000 0 H2_0 H 0.4671025461 0.8529659079 0.7974545404 H 0.0677642000 0 H3_0 H 0.4991705555 0.8783663597 0.8603338693 H 0.0677642000 0 H8_0 H 0.4824794648 0.7267286014 1.0294630801 H 0.1201610000 0 C3_0 C 0.3146554480 0.8096506959 1.1632481444 C3 -0.3694294000 2 C7_0 C 0.3384216010 0.6695522222 1.0089653698 C3 -0.1393062000 2 N2_0 N 0.4287370854 0.5144723474 1.2461073572 N -0.4826460000 1 N1_0 N 0.3158001355 0.9318414157 1.2526058089 N 0.6580224000 2 C4_0 C 0.2843668550 0.7033297472 1.1460195067 C3 -0.0094750000 2 C6_0 C 0.3084118443 0.5651337788 0.9934701676 C3 -0.1201610000 2 H7_0 H 0.3591356167 0.6525816410 0.9545189167 H 0.1201610000 0 O0_0 O 0.2903405622 0.9450202611 1.3091569399 O1 -0.3770620000 2 O1_0 O 0.3425477107 1.0257097829 1.2724534732 O1 -0.3770620000 2 C5_0 C 0.2811144199 0.5807945661 1.0621525789 C3 -0.1201610000 2 H4_0 H 0.2636582869 0.7182997088 1.2002996077 H 0.1201610000 0 H6_0 H 0.3061737629 0.4677864604 0.9270648285 H 0.1201610000 0 H5_0 H 0.2575186618 0.4975562330 1.0502809120 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1814 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.9904130549 _cell_length_b 8.2006587771 _cell_length_c 7.8792099692 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.0048078081 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1845707466 0.9002213622 0.1015150206 S2 -0.0456008000 3 C8_0 C -0.2036461777 1.1029582380 0.1494280412 C3 0.4517458000 2 C11_0 C -0.1055034292 0.9466815222 -0.0419110030 C3 0.0995224000 2 N0_0 N -0.2612886158 1.1646690240 0.2625575446 N -0.5066723000 2 C9_0 C -0.1506052933 1.2031893299 0.0530690429 C3 -0.4854364000 2 C1_0 C -0.0590902865 0.8174093254 -0.1379853397 C4 -0.1639421000 3 C10_0 C -0.0953232229 1.1115599285 -0.0536055597 C3 -0.1193350000 2 C2_0 C -0.3155309993 1.0910702962 0.3767553588 C3 0.4659746000 2 H0_0 H -0.2645246958 1.2907168178 0.2737238384 H 0.3325750000 0 C0_0 C -0.1531023162 1.3747231264 0.0588179986 C2 0.5043514000 1 H1_0 H -0.0872617266 0.7510180499 -0.2261909075 H 0.0677642000 0 H2_0 H -0.0422091114 0.7266596992 -0.0513713462 H 0.0677642000 0 H3_0 H -0.0111321696 0.8757711077 -0.2134271239 H 0.0677642000 0 H8_0 H -0.0497267718 1.1676115598 -0.1375439922 H 0.1201610000 0 C3_0 C -0.3687647856 1.1891129672 0.4845887706 C3 -0.3694294000 2 C7_0 C -0.3226740728 0.9202961299 0.3957318709 C3 -0.1393062000 2 N2_0 N -0.1558381635 1.5174584238 0.0617089524 N -0.4826460000 1 N1_0 N -0.3674814759 1.3641457599 0.4815633444 N 0.6580224000 2 C4_0 C -0.4246254595 1.1157662461 0.6024696874 C3 -0.0094750000 2 C6_0 C -0.3777332585 0.8507158941 0.5141515382 C3 -0.1201610000 2 H7_0 H -0.2839604774 0.8396285873 0.3179859192 H 0.1201610000 0 O0_0 O -0.3163044027 1.4376972693 0.3844351656 O1 -0.3770620000 2 O1_0 O -0.4165801145 1.4416135585 0.5754549917 O1 -0.3770620000 2 C5_0 C -0.4291901586 0.9484728293 0.6189181050 C3 -0.1201610000 2 H4_0 H -0.4637756309 1.1946179357 0.6810981553 H 0.1201610000 0 H6_0 H -0.3806856498 0.7181644921 0.5245030532 H 0.1201610000 0 H5_0 H -0.4724984894 0.8954606954 0.7130340550 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1815 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.2651035776 _cell_length_b 7.1080440486 _cell_length_c 16.7984714598 _cell_angle_alpha 90.0000000000 _cell_angle_beta 54.2408726027 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4925207440 0.3127805491 0.0847401475 S2 -0.0456008000 3 C8_0 C -0.4206801683 0.1286911923 0.1059496402 C3 0.4517458000 2 C11_0 C -0.6265159992 0.1763998107 0.1103315277 C3 0.0995224000 2 N0_0 N -0.3138069136 0.1428023040 0.1128585001 N -0.5066723000 2 C9_0 C -0.4999210109 -0.0320580363 0.1327081326 C3 -0.4854364000 2 C1_0 C -0.7341664945 0.2606053922 0.1057866602 C4 -0.1639421000 3 C10_0 C -0.6173836540 -0.0034600392 0.1356141199 C3 -0.1193350000 2 C2_0 C -0.1855891304 0.2020776617 0.0437580895 C3 0.4659746000 2 H0_0 H -0.3288745125 0.0982653109 0.1769531747 H 0.3325750000 0 C0_0 C -0.4579471073 -0.2011685471 0.1511486300 C2 0.5043514000 1 H1_0 H -0.6937253658 0.3236513054 0.0338359678 H 0.0677642000 0 H2_0 H -0.7883798449 0.3721412976 0.1609803836 H 0.0677642000 0 H3_0 H -0.8067012729 0.1519053672 0.1195475142 H 0.0677642000 0 H8_0 H -0.6909614056 -0.1132915604 0.1554599378 H 0.1201610000 0 C3_0 C -0.0890285528 0.2159486470 0.0654776043 C3 -0.3694294000 2 C7_0 C -0.1412112530 0.2487211233 -0.0526639452 C3 -0.1393062000 2 N2_0 N -0.4148717949 -0.3382178353 0.1618605023 N -0.4826460000 1 N1_0 N -0.1244523489 0.1835304822 0.1621129486 N 0.6580224000 2 C4_0 C 0.0450938510 0.2655889130 -0.0079442974 C3 -0.0094750000 2 C6_0 C -0.0090250250 0.2980260005 -0.1236624183 C3 -0.1201610000 2 H7_0 H -0.2128216515 0.2417493895 -0.0710500985 H 0.1201610000 0 O0_0 O -0.2375341493 0.1109127941 0.2268328880 O1 -0.3770620000 2 O1_0 O -0.0442753567 0.2296580021 0.1815648908 O1 -0.3770620000 2 C5_0 C 0.0860666837 0.3043240874 -0.1022192541 C3 -0.1201610000 2 H4_0 H 0.1150545584 0.2730865557 0.0118184864 H 0.1201610000 0 H6_0 H 0.0203613512 0.3305904242 -0.1971304531 H 0.1201610000 0 H5_0 H 0.1906731383 0.3398608840 -0.1585270666 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1816 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.6872165740 _cell_length_b 9.1880669481 _cell_length_c 16.9404562518 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8802269639 0.0428625261 0.5791425706 S2 -0.0456008000 3 C8_0 C 0.7956930199 0.2151540513 0.5688461806 C3 0.4517458000 2 C11_0 C 0.7894127733 0.0195940441 0.6718233790 C3 0.0995224000 2 N0_0 N 0.8261280617 0.2974640504 0.5015733276 N -0.5066723000 2 C9_0 C 0.6993256041 0.2535545993 0.6355331688 C3 -0.4854364000 2 C1_0 C 0.8139614569 -0.1188246469 0.7164886198 C4 -0.1639421000 3 C10_0 C 0.6980910101 0.1413344292 0.6940504833 C3 -0.1193350000 2 C2_0 C 0.8998693196 0.4337740476 0.5015001829 C3 0.4659746000 2 H0_0 H 0.7928268318 0.2596062309 0.4466539251 H 0.3325750000 0 C0_0 C 0.6051047328 0.3854544624 0.6397134037 C2 0.5043514000 1 H1_0 H 0.7393196185 -0.1143578598 0.7715111251 H 0.0677642000 0 H2_0 H 0.9517479572 -0.1371497329 0.7309117986 H 0.0677642000 0 H3_0 H 0.7689099178 -0.2142204569 0.6830337298 H 0.0677642000 0 H8_0 H 0.6278269168 0.1491190501 0.7496387711 H 0.1201610000 0 C3_0 C 0.8931006768 0.5264469130 0.4339723393 C3 -0.3694294000 2 C7_0 C 0.9858036549 0.4886113671 0.5690814729 C3 -0.1393062000 2 N2_0 N 0.5247258536 0.4936528954 0.6403806803 N -0.4826460000 1 N1_0 N 0.8042101085 0.4839548255 0.3630351496 N 0.6580224000 2 C4_0 C 0.9695023749 0.6652974850 0.4351501296 C3 -0.0094750000 2 C6_0 C 1.0625570877 0.6247640300 0.5689239241 C3 -0.1201610000 2 H7_0 H 0.9928237059 0.4202179165 0.6214854324 H 0.1201610000 0 O0_0 O 0.7632187682 0.5793828490 0.3141809282 O1 -0.3770620000 2 O1_0 O 0.7681124620 0.3514383413 0.3526995639 O1 -0.3770620000 2 C5_0 C 1.0550831018 0.7141609010 0.5016366853 C3 -0.1201610000 2 H4_0 H 0.9609873900 0.7331861217 0.3827213260 H 0.1201610000 0 H6_0 H 1.1311028035 0.6620001084 0.6215487996 H 0.1201610000 0 H5_0 H 1.1169923399 0.8205180803 0.5008767460 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1817 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 13.6884562714 _cell_length_b 19.9216217134 _cell_length_c 8.7538037014 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1425257615 0.4586210824 0.9357799549 S2 -0.0456008000 3 C8_0 C 0.1112417298 0.4421095800 1.1237483376 C3 0.4517458000 2 C11_0 C 0.1365755757 0.3745032412 0.8837285936 C3 0.0995224000 2 N0_0 N 0.1089468200 0.4869015325 1.2427612310 N -0.5066723000 2 C9_0 C 0.0953449246 0.3729788474 1.1424433717 C3 -0.4854364000 2 C1_0 C 0.1512423010 0.3536040706 0.7218647533 C4 -0.1639421000 3 C10_0 C 0.1109746814 0.3354622245 1.0057856701 C3 -0.1193350000 2 C2_0 C 0.1185148567 0.5553144614 1.2457209174 C3 0.4659746000 2 H0_0 H 0.1030227641 0.4674567367 1.3521794349 H 0.3325750000 0 C0_0 C 0.0691970969 0.3432285015 1.2822681702 C2 0.5043514000 1 H1_0 H 0.1832655090 0.3031081830 0.7179573393 H 0.0677642000 0 H2_0 H 0.1992746875 0.3878494301 0.6591642390 H 0.0677642000 0 H3_0 H 0.0817008389 0.3517354492 0.6593867017 H 0.0677642000 0 H8_0 H 0.1003600140 0.2813812896 0.9979365727 H 0.1201610000 0 C3_0 C 0.1288940639 0.5902074265 1.3882784049 C3 -0.3694294000 2 C7_0 C 0.1185172236 0.5949427199 1.1118585745 C3 -0.1393062000 2 N2_0 N 0.0472527728 0.3171530905 1.3971668549 N -0.4826460000 1 N1_0 N 0.1273639476 0.5566300275 1.5333980368 N 0.6580224000 2 C4_0 C 0.1404281354 0.6602795763 1.3915615437 C3 -0.0094750000 2 C6_0 C 0.1280914625 0.6639743608 1.1183417222 C3 -0.1201610000 2 H7_0 H 0.1074298624 0.5715315479 1.0009377326 H 0.1201610000 0 O0_0 O 0.1097816499 0.4940547465 1.5376034097 O1 -0.3770620000 2 O1_0 O 0.1432807428 0.5891304658 1.6523724608 O1 -0.3770620000 2 C5_0 C 0.1398947591 0.6974119654 1.2582747761 C3 -0.1201610000 2 H4_0 H 0.1473308859 0.6836945023 1.5030706340 H 0.1201610000 0 H6_0 H 0.1248697599 0.6923668530 1.0120817826 H 0.1201610000 0 H5_0 H 0.1467154218 0.7518686774 1.2617571856 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1818 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2018617463 _cell_length_b 3.9320445741 _cell_length_c 43.4745308376 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.0967998665 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4845674334 0.7927530107 0.8459565217 S2 -0.0456008000 3 C8_0 C -0.2642248832 0.9451294784 0.8556647984 C3 0.4517458000 2 C11_0 C -0.4721772658 0.9108299135 0.8075668024 C3 0.0995224000 2 N0_0 N -0.1707330171 0.9331696346 0.8839345583 N -0.5066723000 2 C9_0 C -0.1857020122 1.0893457698 0.8298231714 C3 -0.4854364000 2 C1_0 C -0.6294002923 0.8441039577 0.7846015186 C4 -0.1639421000 3 C10_0 C -0.3058137932 1.0647192049 0.8027329131 C3 -0.1193350000 2 C2_0 C -0.2178510874 0.8058791904 0.9118029582 C3 0.4659746000 2 H0_0 H -0.0378978107 1.0369558967 0.8854264138 H 0.3325750000 0 C0_0 C -0.0109300167 1.2499437765 0.8312896922 C2 0.5043514000 1 H1_0 H -0.5955401629 0.9512198668 0.7622588704 H 0.0677642000 0 H2_0 H -0.7589199867 0.9603026424 0.7916924364 H 0.0677642000 0 H3_0 H -0.6563905152 0.5705626957 0.7818011774 H 0.0677642000 0 H8_0 H -0.2686924380 1.1620097199 0.7804691041 H 0.1201610000 0 C3_0 C -0.0894150034 0.8333168626 0.9380970459 C3 -0.3694294000 2 C7_0 C -0.3894808298 0.6447969802 0.9165253102 C3 -0.1393062000 2 N2_0 N 0.1332429237 1.3888166577 0.8329163113 N -0.4826460000 1 N1_0 N 0.0879882962 0.9973483444 0.9369643489 N 0.6580224000 2 C4_0 C -0.1353608618 0.7056174833 0.9669014920 C3 -0.0094750000 2 C6_0 C -0.4310033877 0.5172933950 0.9450701697 C3 -0.1201610000 2 H7_0 H -0.4929638338 0.6173636865 0.8975296740 H 0.1201610000 0 O0_0 O 0.1899842820 1.0205626271 0.9609987130 O1 -0.3770620000 2 O1_0 O 0.1379664827 1.1196602950 0.9116748951 O1 -0.3770620000 2 C5_0 C -0.3036708149 0.5469625382 0.9705727952 C3 -0.1201610000 2 H4_0 H -0.0344871469 0.7386031339 0.9861422386 H 0.1201610000 0 H6_0 H -0.5640194634 0.3901362804 0.9474323498 H 0.1201610000 0 H5_0 H -0.3356193989 0.4456479566 0.9929833265 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1819 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.2732010783 _cell_length_b 6.7844461681 _cell_length_c 16.1752100551 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.4171015158 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5988967967 0.3071284116 0.9395475261 S2 -0.0456008000 3 C8_0 C -0.5556072503 0.2683826346 0.8323493792 C3 0.4517458000 2 C11_0 C -0.7519933556 0.3146625071 0.9355163799 C3 0.0995224000 2 N0_0 N -0.4396907907 0.2521299202 0.7862543500 N -0.5066723000 2 C9_0 C -0.6575144674 0.2616333926 0.7948554898 C3 -0.4854364000 2 C1_0 C -0.8463119728 0.3520330933 1.0127422835 C4 -0.1639421000 3 C10_0 C -0.7680112079 0.2886367357 0.8545403251 C3 -0.1193350000 2 C2_0 C -0.3309655740 0.2236728772 0.8098056746 C3 0.4659746000 2 H0_0 H -0.4286851887 0.2639883058 0.7212298576 H 0.3325750000 0 C0_0 C -0.6487892926 0.2273498236 0.7080729859 C2 0.5043514000 1 H1_0 H -0.8302675760 0.2658693627 1.0668058571 H 0.0677642000 0 H2_0 H -0.9358803977 0.3135998860 1.0008421060 H 0.0677642000 0 H3_0 H -0.8478349483 0.5081090435 1.0312854676 H 0.0677642000 0 H8_0 H -0.8562120764 0.2905053235 0.8371141097 H 0.1201610000 0 C3_0 C -0.2206938965 0.2283304027 0.7474500537 C3 -0.3694294000 2 C7_0 C -0.3202362246 0.1855607825 0.8939042410 C3 -0.1393062000 2 N2_0 N -0.6393477263 0.1971108100 0.6357449164 N -0.4826460000 1 N1_0 N -0.2181643267 0.2737564897 0.6604934307 N 0.6580224000 2 C4_0 C -0.1087474951 0.1856904446 0.7694163037 C3 -0.0094750000 2 C6_0 C -0.2094887381 0.1447533582 0.9142503975 C3 -0.1201610000 2 H7_0 H -0.4006683411 0.1815455651 0.9438535725 H 0.1201610000 0 O0_0 O -0.3168391263 0.2852138749 0.6343659938 O1 -0.3770620000 2 O1_0 O -0.1184372650 0.3015027479 0.6118391782 O1 -0.3770620000 2 C5_0 C -0.1027749997 0.1410033899 0.8517863500 C3 -0.1201610000 2 H4_0 H -0.0284646160 0.1864595909 0.7191626939 H 0.1201610000 0 H6_0 H -0.2061166337 0.1140607659 0.9799063961 H 0.1201610000 0 H5_0 H -0.0171650789 0.0992139253 0.8682140114 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1820 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 5.3799945882 _cell_length_b 15.6024879127 _cell_length_c 14.3083674351 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.1811143823 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3502974389 -0.3995606583 0.7762494962 S2 -0.0456008000 3 C8_0 C -1.3242959347 -0.2898265068 0.7615003164 C3 0.4517458000 2 C11_0 C -1.1007944917 -0.4042010336 0.8486587372 C3 0.0995224000 2 N0_0 N -1.4670654020 -0.2385698231 0.7075408994 N -0.5066723000 2 C9_0 C -1.1296404762 -0.2581128365 0.8134625667 C3 -0.4854364000 2 C1_0 C -1.0139247824 -0.4877843159 0.8850269229 C4 -0.1639421000 3 C10_0 C -1.0051079500 -0.3241966022 0.8619377727 C3 -0.1193350000 2 C2_0 C -1.6505226782 -0.2576936706 0.6477331177 C3 0.4659746000 2 H0_0 H -1.4270952061 -0.1736261470 0.7067003344 H 0.3325750000 0 C0_0 C -1.0589367028 -0.1713437040 0.8149883251 C2 0.5043514000 1 H1_0 H -0.9498146832 -0.5302688912 0.8276944285 H 0.0677642000 0 H2_0 H -1.1632736381 -0.5209455234 0.9255345156 H 0.0677642000 0 H3_0 H -0.8569174856 -0.4771340962 0.9297831127 H 0.0677642000 0 H8_0 H -0.8463834243 -0.3121061016 0.9041651078 H 0.1201610000 0 C3_0 C -1.7781960354 -0.1903055519 0.6015106842 C3 -0.3694294000 2 C7_0 C -1.7287831797 -0.3423456424 0.6297709322 C3 -0.1393062000 2 N2_0 N -0.9962992650 -0.0994147717 0.8157512686 N -0.4826460000 1 N1_0 N -1.7155215804 -0.1012518388 0.6115523791 N 0.6580224000 2 C4_0 C -1.9740736282 -0.2087924694 0.5432769184 C3 -0.0094750000 2 C6_0 C -1.9227282344 -0.3591167249 0.5724281005 C3 -0.1201610000 2 H7_0 H -1.6372303937 -0.3964945717 0.6611843531 H 0.1201610000 0 O0_0 O -1.5215540535 -0.0814161621 0.6536488472 O1 -0.3770620000 2 O1_0 O -1.8503687182 -0.0456009212 0.5777687978 O1 -0.3770620000 2 C5_0 C -2.0471387936 -0.2923466469 0.5283490882 C3 -0.1201610000 2 H4_0 H -2.0633110301 -0.1545043624 0.5109634763 H 0.1201610000 0 H6_0 H -1.9795216096 -0.4254178923 0.5630013097 H 0.1201610000 0 H5_0 H -2.1993904389 -0.3067071788 0.4833819412 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1821 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.8640365916 _cell_length_b 10.7435311232 _cell_length_c 16.7300621330 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.2394690869 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1634527248 0.0143011764 -0.2719749663 S2 -0.0456008000 3 C8_0 C 0.2225802803 -0.0780161168 -0.1929013376 C3 0.4517458000 2 C11_0 C 0.1343634669 -0.1125889658 -0.3342841967 C3 0.0995224000 2 N0_0 N 0.2494160047 -0.0385910548 -0.1164752529 N -0.5066723000 2 C9_0 C 0.2193885025 -0.2038604380 -0.2152564918 C3 -0.4854364000 2 C1_0 C 0.0867566127 -0.0927634655 -0.4185545937 C4 -0.1639421000 3 C10_0 C 0.1677106214 -0.2216834189 -0.2955133098 C3 -0.1193350000 2 C2_0 C 0.2923178493 0.0766858810 -0.0878753270 C3 0.4659746000 2 H0_0 H 0.2263518184 -0.1027771176 -0.0705598980 H 0.3325750000 0 C0_0 C 0.2678875546 -0.3016455537 -0.1642635842 C2 0.5043514000 1 H1_0 H 0.0613530547 -0.1829589563 -0.4462932924 H 0.0677642000 0 H2_0 H 0.2071533709 -0.0471619563 -0.4547922483 H 0.0677642000 0 H3_0 H -0.0441772367 -0.0346994022 -0.4214499793 H 0.0677642000 0 H8_0 H 0.1625570095 -0.3125503732 -0.3238976280 H 0.1201610000 0 C3_0 C 0.2903325447 0.0985281997 -0.0031655840 C3 -0.3694294000 2 C7_0 C 0.3424076647 0.1786548205 -0.1387571636 C3 -0.1393062000 2 N2_0 N 0.3117648965 -0.3830686737 -0.1226780447 N -0.4826460000 1 N1_0 N 0.2373855194 0.0043502927 0.0551973053 N 0.6580224000 2 C4_0 C 0.3394004379 0.2159370018 0.0265019673 C3 -0.0094750000 2 C6_0 C 0.3875176686 0.2938247537 -0.1082834460 C3 -0.1201610000 2 H7_0 H 0.3508072006 0.1657574703 -0.2034114830 H 0.1201610000 0 O0_0 O 0.1936460148 -0.1038141319 0.0316097282 O1 -0.3770620000 2 O1_0 O 0.2338595436 0.0296122498 0.1280598451 O1 -0.3770620000 2 C5_0 C 0.3878215040 0.3129992071 -0.0252678323 C3 -0.1201610000 2 H4_0 H 0.3381091567 0.2271774996 0.0911174353 H 0.1201610000 0 H6_0 H 0.4235866340 0.3706728750 -0.1493572666 H 0.1201610000 0 H5_0 H 0.4273574066 0.4029514116 -0.0016824997 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1822 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 16.7125147471 _cell_length_b 10.6157471784 _cell_length_c 14.4388352955 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.3478786213 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4421903385 0.1880245224 -0.4160885464 S2 -0.0456008000 3 C8_0 C -0.3951096506 0.2735350076 -0.3111160214 C3 0.4517458000 2 C11_0 C -0.4454470080 0.3166455350 -0.4918772737 C3 0.0995224000 2 N0_0 N -0.3748097293 0.2306043922 -0.2168293172 N -0.5066723000 2 C9_0 C -0.3836949501 0.3987475398 -0.3352535822 C3 -0.4854364000 2 C1_0 C -0.4847981889 0.3034679445 -0.5995560502 C4 -0.1639421000 3 C10_0 C -0.4114874424 0.4209618982 -0.4382081100 C3 -0.1193350000 2 C2_0 C -0.3569527499 0.1113828288 -0.1796234616 C3 0.4659746000 2 H0_0 H -0.3645911332 0.2973530350 -0.1620870042 H 0.3325750000 0 C0_0 C -0.3497115054 0.4906584887 -0.2630379077 C2 0.5043514000 1 H1_0 H -0.5539896271 0.3038431119 -0.6197746168 H 0.0677642000 0 H2_0 H -0.4664323022 0.2153360596 -0.6271462262 H 0.0677642000 0 H3_0 H -0.4648516117 0.3816705158 -0.6368481243 H 0.0677642000 0 H8_0 H -0.4051243339 0.5115712116 -0.4704708846 H 0.1201610000 0 C3_0 C -0.3367526424 0.0893830276 -0.0768172747 C3 -0.3694294000 2 C7_0 C -0.3556611491 0.0057685976 -0.2385868292 C3 -0.1393062000 2 N2_0 N -0.3228737989 0.5656811054 -0.2015101090 N -0.4826460000 1 N1_0 N -0.3396926097 0.1872158944 -0.0096352597 N 0.6580224000 2 C4_0 C -0.3126816387 -0.0310234672 -0.0371459828 C3 -0.0094750000 2 C6_0 C -0.3332660616 -0.1123470793 -0.1984526875 C3 -0.1201610000 2 H7_0 H -0.3683536341 0.0172418550 -0.3166630383 H 0.1201610000 0 O0_0 O -0.3503520725 0.3006291084 -0.0391821035 O1 -0.3770620000 2 O1_0 O -0.3325220011 0.1596802395 0.0765138784 O1 -0.3770620000 2 C5_0 C -0.3108650183 -0.1314205008 -0.0972542438 C3 -0.1201610000 2 H4_0 H -0.2940646885 -0.0416374687 0.0417386226 H 0.1201610000 0 H6_0 H -0.3314014201 -0.1911212694 -0.2460960446 H 0.1201610000 0 H5_0 H -0.2927731051 -0.2250999891 -0.0675774863 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1823 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 27.0680387176 _cell_length_b 4.1116413555 _cell_length_c 11.5236682281 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.0473673755 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4412534565 1.5165856037 0.2765813779 S2 -0.0456008000 3 C8_0 C 0.3930846210 1.3439459915 0.2292853465 C3 0.4517458000 2 C11_0 C 0.4006650226 1.5553901534 0.4265718223 C3 0.0995224000 2 N0_0 N 0.4051976959 1.2528102384 0.1071613941 N -0.5066723000 2 C9_0 C 0.3465396857 1.3182859225 0.3276995226 C3 -0.4854364000 2 C1_0 C 0.4208955189 1.6963181323 0.5216971264 C4 -0.1639421000 3 C10_0 C 0.3514114357 1.4432473709 0.4395126704 C3 -0.1193350000 2 C2_0 C 0.3793947970 1.3431227394 0.0277406952 C3 0.4659746000 2 H0_0 H 0.4404468280 1.1407154514 0.0643745570 H 0.3325750000 0 C0_0 C 0.3004377662 1.1725824518 0.3201068909 C2 0.5043514000 1 H1_0 H 0.4460891847 1.5246173921 0.5498894021 H 0.0677642000 0 H2_0 H 0.3881659277 1.7598837797 0.6036569901 H 0.0677642000 0 H3_0 H 0.4440903010 1.9167729948 0.4887908093 H 0.0677642000 0 H8_0 H 0.3190244055 1.4480061431 0.5255746999 H 0.1201610000 0 C3_0 C 0.3970600416 1.2473994755 -0.0984953622 C3 -0.3694294000 2 C7_0 C 0.3340673274 1.5388458941 0.0664448582 C3 -0.1393062000 2 N2_0 N 0.2623315792 1.0496051597 0.3141204909 N -0.4826460000 1 N1_0 N 0.4441804624 1.0659625063 -0.1518314806 N 0.6580224000 2 C4_0 C 0.3686253123 1.3311781599 -0.1769467311 C3 -0.0094750000 2 C6_0 C 0.3074379021 1.6240730581 -0.0129628921 C3 -0.1201610000 2 H7_0 H 0.3202424939 1.6281700969 0.1602489241 H 0.1201610000 0 O0_0 O 0.4718008251 0.9926888389 -0.0854381956 O1 -0.3770620000 2 O1_0 O 0.4573555315 0.9871034487 -0.2621424463 O1 -0.3770620000 2 C5_0 C 0.3238561977 1.5168336735 -0.1354947591 C3 -0.1201610000 2 H4_0 H 0.3835032448 1.2454270599 -0.2710650475 H 0.1201610000 0 H6_0 H 0.2730523665 1.7784844289 0.0212283176 H 0.1201610000 0 H5_0 H 0.3017702806 1.5783527331 -0.1965099241 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1824 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 42.2289380088 _cell_length_b 3.8553577863 _cell_length_c 7.3625927574 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8435067774 0.1305110153 0.3247810797 S2 -0.0456008000 3 C8_0 C 0.8535037616 -0.0172750592 0.1100436859 C3 0.4517458000 2 C11_0 C 0.8039691147 0.0206265204 0.2959168743 C3 0.0995224000 2 N0_0 N 0.8826099753 0.0272575424 0.0288347795 N -0.5066723000 2 C9_0 C 0.8269529057 -0.1514415443 0.0212252575 C3 -0.4854364000 2 C1_0 C 0.7801458949 0.0791685547 0.4422255584 C4 -0.1639421000 3 C10_0 C 0.7988980696 -0.1237740142 0.1286424240 C3 -0.1193350000 2 C2_0 C 0.9117008401 0.0582598950 0.1108560801 C3 0.4659746000 2 H0_0 H 0.8832214221 0.0861770118 -0.1079411870 H 0.3325750000 0 C0_0 C 0.8281574804 -0.3065746940 -0.1519721979 C2 0.5043514000 1 H1_0 H 0.7570843506 -0.0200875630 0.3966216894 H 0.0677642000 0 H2_0 H 0.7777629998 0.3558847891 0.4747509773 H 0.0677642000 0 H3_0 H 0.7868624177 -0.0538929182 0.5684425802 H 0.0677642000 0 H8_0 H 0.7758726152 -0.2157405182 0.0836742342 H 0.1201610000 0 C3_0 C 0.9380466709 0.2070038137 0.0165299793 C3 -0.3694294000 2 C7_0 C 0.9170526739 -0.0583485440 0.2900351351 C3 -0.1393062000 2 N2_0 N 0.8288636210 -0.4440795753 -0.2937950960 N -0.4826460000 1 N1_0 N 0.9353651268 0.3372030545 -0.1654552027 N 0.6580224000 2 C4_0 C 0.9676523418 0.2395546751 0.1022376542 C3 -0.0094750000 2 C6_0 C 0.9464633231 -0.0286777228 0.3710486529 C3 -0.1201610000 2 H7_0 H 0.8978852680 -0.1832188809 0.3642207758 H 0.1201610000 0 O0_0 O 0.9578881090 0.5043829412 -0.2318900534 O1 -0.3770620000 2 O1_0 O 0.9102472376 0.2824962429 -0.2545563917 O1 -0.3770620000 2 C5_0 C 0.9719788218 0.1233523221 0.2778403411 C3 -0.1201610000 2 H4_0 H 0.9868766041 0.3596737375 0.0268012243 H 0.1201610000 0 H6_0 H 0.9496297661 -0.1314029696 0.5077665305 H 0.1201610000 0 H5_0 H 0.9951032211 0.1491477074 0.3415280360 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1825 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 44.6912638771 _cell_length_b 13.4849813512 _cell_length_c 8.2183525617 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0993073359 0.0653352664 -0.0972166877 S2 -0.0456008000 3 C8_0 C 0.1108644912 0.0752269852 -0.2970293430 C3 0.4517458000 2 C11_0 C 0.0616230519 0.0706618456 -0.1494407250 C3 0.0995224000 2 N0_0 N 0.1397568581 0.0789811457 -0.3529179324 N -0.5066723000 2 C9_0 C 0.0859685463 0.0806135233 -0.4009723002 C3 -0.4854364000 2 C1_0 C 0.0380586449 0.0638543393 -0.0214097029 C4 -0.1639421000 3 C10_0 C 0.0582771796 0.0784554304 -0.3145375813 C3 -0.1193350000 2 C2_0 C 0.1666964012 0.0773162474 -0.2737394387 C3 0.4659746000 2 H0_0 H 0.1426451778 0.0847990673 -0.4778128385 H 0.3325750000 0 C0_0 C 0.0885114764 0.0841268202 -0.5715885101 C2 0.5043514000 1 H1_0 H 0.0167391526 0.0919843560 -0.0687710425 H 0.0677642000 0 H2_0 H 0.0439540079 0.1070843775 0.0870078518 H 0.0677642000 0 H3_0 H 0.0345523625 -0.0133449349 0.0174800823 H 0.0677642000 0 H8_0 H 0.0366411583 0.0811143514 -0.3749978516 H 0.1201610000 0 C3_0 C 0.1940899446 0.0808953043 -0.3650330503 C3 -0.3694294000 2 C7_0 C 0.1694198336 0.0718704314 -0.1026076435 C3 -0.1393062000 2 N2_0 N 0.0909233411 0.0842183070 -0.7135471177 N -0.4826460000 1 N1_0 N 0.1946919205 0.0814519235 -0.5391168559 N 0.6580224000 2 C4_0 C 0.2219775918 0.0805966861 -0.2854745574 C3 -0.0094750000 2 C6_0 C 0.1970300390 0.0715350049 -0.0267654056 C3 -0.1201610000 2 H7_0 H 0.1495739101 0.0674513559 -0.0266589897 H 0.1201610000 0 O0_0 O 0.2193673617 0.0781438039 -0.6111977066 O1 -0.3770620000 2 O1_0 O 0.1703827310 0.0845634019 -0.6182787635 O1 -0.3770620000 2 C5_0 C 0.2235886096 0.0762453824 -0.1179136263 C3 -0.1201610000 2 H4_0 H 0.2420042911 0.0826440968 -0.3606511425 H 0.1201610000 0 H6_0 H 0.1978642375 0.0674156682 0.1056567475 H 0.1201610000 0 H5_0 H 0.2452647096 0.0736015468 -0.0578111970 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1826 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.4245805540 _cell_length_b 3.8725524484 _cell_length_c 15.4781171382 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.7330331976 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3410669018 0.8292699713 0.8992580533 S2 -0.0456008000 3 C8_0 C 0.3494345040 0.6807352777 0.7985394052 C3 0.4517458000 2 C11_0 C 0.2997446592 0.9188234615 0.8641083814 C3 0.0995224000 2 N0_0 N 0.3788893144 0.5492465587 0.7758691736 N -0.5066723000 2 C9_0 C 0.3208449901 0.7040993974 0.7394414387 C3 -0.4854364000 2 C1_0 C 0.2769916807 1.0547423968 0.9260534510 C4 -0.1639421000 3 C10_0 C 0.2929721316 0.8404391866 0.7779409616 C3 -0.1193350000 2 C2_0 C 0.4078169087 0.4586356418 0.8245865885 C3 0.4659746000 2 H0_0 H 0.3796776692 0.4838626870 0.7110863646 H 0.3325750000 0 C0_0 C 0.3197400123 0.5788808727 0.6538418446 C2 0.5043514000 1 H1_0 H 0.2514394545 1.0632210833 0.8947721160 H 0.0677642000 0 H2_0 H 0.2842692651 1.3142159649 0.9491845614 H 0.0677642000 0 H3_0 H 0.2775203694 0.8907795143 0.9841042993 H 0.0677642000 0 H8_0 H 0.2686586285 0.8768882141 0.7421688044 H 0.1201610000 0 C3_0 C 0.4342675406 0.2975441858 0.7838135252 C3 -0.3694294000 2 C7_0 C 0.4133780904 0.5134691792 0.9151711695 C3 -0.1393062000 2 N2_0 N 0.3188946871 0.4655573451 0.5834946969 N -0.4826460000 1 N1_0 N 0.4313835086 0.2084403966 0.6933152877 N 0.6580224000 2 C4_0 C 0.4643896876 0.2126961165 0.8323698648 C3 -0.0094750000 2 C6_0 C 0.4432099235 0.4260525913 0.9617124208 C3 -0.1201610000 2 H7_0 H 0.3941772939 0.6282798011 0.9503651840 H 0.1201610000 0 O0_0 O 0.4053430420 0.2927349521 0.6453480300 O1 -0.3770620000 2 O1_0 O 0.4544592292 0.0481003013 0.6633462740 O1 -0.3770620000 2 C5_0 C 0.4691605854 0.2790944343 0.9203259122 C3 -0.1201610000 2 H4_0 H 0.4837998974 0.0914452636 0.7993361661 H 0.1201610000 0 H6_0 H 0.4461218600 0.4736978783 1.0314056804 H 0.1201610000 0 H5_0 H 0.4928185408 0.2150028008 0.9565436020 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1827 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0938640977 _cell_length_b 8.6607861137 _cell_length_c 15.2268282771 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.8023716181 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4293196663 0.7089841388 0.4971283163 S2 -0.0456008000 3 C8_0 C -0.4001996765 0.7806410209 0.6031159447 C3 0.4517458000 2 C11_0 C -0.6039983012 0.7922692937 0.4797997812 C3 0.0995224000 2 N0_0 N -0.2821416063 0.7494490399 0.6638333542 N -0.5066723000 2 C9_0 C -0.5233305864 0.8650764957 0.6240740572 C3 -0.4854364000 2 C1_0 C -0.6952207402 0.7733565859 0.3935239833 C4 -0.1639421000 3 C10_0 C -0.6381734433 0.8714585885 0.5529779506 C3 -0.1193350000 2 C2_0 C -0.1446995699 0.6935303291 0.6522457266 C3 0.4659746000 2 H0_0 H -0.3019877569 0.7477958938 0.7295910861 H 0.3325750000 0 C0_0 C -0.5238382089 0.9326414095 0.7081869327 C2 0.5043514000 1 H1_0 H -0.7965054396 0.8418892734 0.3942787540 H 0.0677642000 0 H2_0 H -0.7257359424 0.6519775824 0.3802952306 H 0.0677642000 0 H3_0 H -0.6364049664 0.8116426533 0.3378466209 H 0.0677642000 0 H8_0 H -0.7414116281 0.9336641825 0.5565590140 H 0.1201610000 0 C3_0 C -0.0542872257 0.6251517545 0.7246150225 C3 -0.3694294000 2 C7_0 C -0.0845187340 0.7025156610 0.5704903674 C3 -0.1393062000 2 N2_0 N -0.5144795742 0.9851463485 0.7794841772 N -0.4826460000 1 N1_0 N -0.1001398873 0.6163271289 0.8116336915 N 0.6580224000 2 C4_0 C 0.0854475724 0.5638487089 0.7121633695 C3 -0.0094750000 2 C6_0 C 0.0547668798 0.6451366114 0.5607767491 C3 -0.1201610000 2 H7_0 H -0.1463493223 0.7609463359 0.5150988731 H 0.1201610000 0 O0_0 O -0.0256666155 0.5392138401 0.8696287597 O1 -0.3770620000 2 O1_0 O -0.2151637740 0.6884559518 0.8290376499 O1 -0.3770620000 2 C5_0 C 0.1406931743 0.5733981989 0.6312730338 C3 -0.1201610000 2 H4_0 H 0.1488151967 0.5106163889 0.7684536483 H 0.1201610000 0 H6_0 H 0.0980956537 0.6569241456 0.4970559869 H 0.1201610000 0 H5_0 H 0.2502956283 0.5283580366 0.6232728711 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1828 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.9282509470 _cell_length_b 8.3179019385 _cell_length_c 7.7242415986 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.1618376435 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1590206627 -0.0554844351 0.9502225286 S2 -0.0456008000 3 C8_0 C -0.1483896316 -0.2578129266 0.9440499719 C3 0.4517458000 2 C11_0 C -0.2005321280 -0.0904251630 1.0538884154 C3 0.0995224000 2 N0_0 N -0.1187003043 -0.3295915244 0.8693852257 N -0.5066723000 2 C9_0 C -0.1759956404 -0.3481936077 1.0245177385 C3 -0.4854364000 2 C1_0 C -0.2263514945 0.0429932657 1.0929534299 C4 -0.1639421000 3 C10_0 C -0.2052584814 -0.2508443099 1.0858843718 C3 -0.1193350000 2 C2_0 C -0.0903872176 -0.2703109511 0.7726522304 C3 0.4659746000 2 H0_0 H -0.1186433890 -0.4543654434 0.8687920955 H 0.3325750000 0 C0_0 C -0.1745183897 -0.5170076704 1.0335547659 C2 0.5043514000 1 H1_0 H -0.2509436980 -0.0075814479 1.1531334802 H 0.0677642000 0 H2_0 H -0.2342335315 0.1076402151 0.9752172916 H 0.0677642000 0 H3_0 H -0.2146492467 0.1328189719 1.1800110973 H 0.0677642000 0 H8_0 H -0.2293163392 -0.2993812193 1.1495686244 H 0.1201610000 0 C3_0 C -0.0653849767 -0.3786179335 0.6892468099 C3 -0.3694294000 2 C7_0 C -0.0839687839 -0.1042121683 0.7495944615 C3 -0.1393062000 2 N2_0 N -0.1722505220 -0.6575518412 1.0366580485 N -0.4826460000 1 N1_0 N -0.0686738788 -0.5500627502 0.7001497194 N 0.6580224000 2 C4_0 C -0.0366434005 -0.3194518052 0.5867718196 C3 -0.0094750000 2 C6_0 C -0.0555237015 -0.0485803370 0.6473939610 C3 -0.1201610000 2 H7_0 H -0.1014348194 -0.0164792873 0.8134352242 H 0.1201610000 0 O0_0 O -0.0948028857 -0.6114085890 0.7856318735 O1 -0.3770620000 2 O1_0 O -0.0457639321 -0.6366519355 0.6243602831 O1 -0.3770620000 2 C5_0 C -0.0318306927 -0.1566294099 0.5638475559 C3 -0.1201610000 2 H4_0 H -0.0185055576 -0.4047840539 0.5239681102 H 0.1201610000 0 H6_0 H -0.0520010383 0.0811120312 0.6334937579 H 0.1201610000 0 H5_0 H -0.0098291858 -0.1146900305 0.4805593763 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1829 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.8190948583 _cell_length_b 15.7994082826 _cell_length_c 20.3276084199 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6336448067 0.2005320283 0.3541696951 S2 -0.0456008000 3 C8_0 C 0.5479449819 0.1076667089 0.3231513179 C3 0.4517458000 2 C11_0 C 0.7075880833 0.2338461975 0.2778262342 C3 0.0995224000 2 N0_0 N 0.4646071914 0.0463983891 0.3588802200 N -0.5066723000 2 C9_0 C 0.5816516480 0.1025339403 0.2555808249 C3 -0.4854364000 2 C1_0 C 0.7949237026 0.3170818470 0.2712435766 C4 -0.1639421000 3 C10_0 C 0.6697503668 0.1751434473 0.2306810873 C3 -0.1193350000 2 C2_0 C 0.3786774193 0.0524409146 0.4176362439 C3 0.4659746000 2 H0_0 H 0.4594394798 -0.0142428253 0.3398870738 H 0.3325750000 0 C0_0 C 0.5319781245 0.0334463935 0.2162533955 C2 0.5043514000 1 H1_0 H 0.8315637345 0.3273009400 0.2198313698 H 0.0677642000 0 H2_0 H 0.9107146108 0.3201120689 0.3016828931 H 0.0677642000 0 H3_0 H 0.7105788378 0.3694742226 0.2859903702 H 0.0677642000 0 H8_0 H 0.7000080585 0.1838725232 0.1788895212 H 0.1201610000 0 C3_0 C 0.3083669243 -0.0211021372 0.4489494341 C3 -0.3694294000 2 C7_0 C 0.3521333963 0.1305401058 0.4498716957 C3 -0.1393062000 2 N2_0 N 0.4936433214 -0.0243712321 0.1833425621 N -0.4826460000 1 N1_0 N 0.3171901953 -0.1039336125 0.4201240675 N 0.6580224000 2 C4_0 C 0.2251504056 -0.0148382812 0.5100466838 C3 -0.0094750000 2 C6_0 C 0.2682240905 0.1353066227 0.5097136503 C3 -0.1201610000 2 H7_0 H 0.3939493981 0.1891626143 0.4269713943 H 0.1201610000 0 O0_0 O 0.3878781757 -0.1125266285 0.3644585111 O1 -0.3770620000 2 O1_0 O 0.2554886886 -0.1655985136 0.4501051857 O1 -0.3770620000 2 C5_0 C 0.2062459342 0.0623496504 0.5411226961 C3 -0.1201610000 2 H4_0 H 0.1749573456 -0.0727390774 0.5316363109 H 0.1201610000 0 H6_0 H 0.2496737137 0.1975410509 0.5317126982 H 0.1201610000 0 H5_0 H 0.1412923067 0.0658049067 0.5884395257 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1830 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.3746337317 _cell_length_b 16.3995455061 _cell_length_c 20.1692465608 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5064463433 0.5608058466 0.7029390954 S2 -0.0456008000 3 C8_0 C 0.5800604178 0.6604911132 0.6952742675 C3 0.4517458000 2 C11_0 C 0.5057998637 0.5646619089 0.7889623645 C3 0.0995224000 2 N0_0 N 0.6112492609 0.7019046152 0.6371010889 N -0.5066723000 2 C9_0 C 0.5965568485 0.6960826911 0.7582586208 C3 -0.4854364000 2 C1_0 C 0.4689834098 0.4896977385 0.8282826318 C4 -0.1639421000 3 C10_0 C 0.5541907025 0.6406560455 0.8107014664 C3 -0.1193350000 2 C2_0 C 0.6441908378 0.6733151845 0.5741443892 C3 0.4659746000 2 H0_0 H 0.6229554408 0.7646626959 0.6397063891 H 0.3325750000 0 C0_0 C 0.6554607792 0.7769601271 0.7680307522 C2 0.5043514000 1 H1_0 H 0.4818242886 0.5032588564 0.8812976572 H 0.0677642000 0 H2_0 H 0.5649685915 0.4409405021 0.8153820935 H 0.0677642000 0 H3_0 H 0.3327156146 0.4651409816 0.8192452258 H 0.0677642000 0 H8_0 H 0.5655189977 0.6557157280 0.8631024029 H 0.1201610000 0 C3_0 C 0.6667992104 0.7285113452 0.5195534446 C3 -0.3694294000 2 C7_0 C 0.6595948403 0.5893799747 0.5594222806 C3 -0.1393062000 2 N2_0 N 0.7055736003 0.8440115768 0.7761706171 N -0.4826460000 1 N1_0 N 0.6680925553 0.8153842211 0.5276711383 N 0.6580224000 2 C4_0 C 0.6925569410 0.6988525380 0.4548073947 C3 -0.0094750000 2 C6_0 C 0.6898418045 0.5615522606 0.4956617399 C3 -0.1201610000 2 H7_0 H 0.6523489755 0.5449924003 0.5993205776 H 0.1201610000 0 O0_0 O 0.6612767438 0.8450539760 0.5855063387 O1 -0.3770620000 2 O1_0 O 0.6773934953 0.8600094007 0.4775824374 O1 -0.3770620000 2 C5_0 C 0.7021530240 0.6162803774 0.4422287949 C3 -0.1201610000 2 H4_0 H 0.7086169783 0.7431311842 0.4151641443 H 0.1201610000 0 H6_0 H 0.7060740119 0.4961795366 0.4876859375 H 0.1201610000 0 H5_0 H 0.7222369846 0.5949885564 0.3916828167 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1831 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0335044006 _cell_length_b 3.9489107609 _cell_length_c 38.2918180754 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.3608309458 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1089426992 0.6428981301 0.8439844869 S2 -0.0456008000 3 C8_0 C 0.0988760343 0.7749598679 0.8509979682 C3 0.4517458000 2 C11_0 C -0.1446464391 0.7973043049 0.8008338145 C3 0.0995224000 2 N0_0 N 0.2197329420 0.7120962396 0.8799143750 N -0.5066723000 2 C9_0 C 0.1365614077 0.9442938840 0.8210116689 C3 -0.4854364000 2 C1_0 C -0.3124922913 0.7550050358 0.7781663900 C4 -0.1639421000 3 C10_0 C -0.0030981848 0.9512265799 0.7927173536 C3 -0.1193350000 2 C2_0 C 0.2120074206 0.5537216479 0.9114035797 C3 0.4659746000 2 H0_0 H 0.3435757982 0.7627010535 0.8770532789 H 0.3325750000 0 C0_0 C 0.2950053389 1.0943609756 0.8203737919 C2 0.5043514000 1 H1_0 H -0.4124847675 0.8792341387 0.7899554208 H 0.0677642000 0 H2_0 H -0.3474911148 0.4869011398 0.7745896850 H 0.0677642000 0 H3_0 H -0.3097109402 0.8662916443 0.7520062582 H 0.0677642000 0 H8_0 H 0.0016118735 1.0724478857 0.7673784064 H 0.1201610000 0 C3_0 C 0.3645301856 0.4568877668 0.9340865221 C3 -0.3694294000 2 C7_0 C 0.0587509333 0.4782239403 0.9233817647 C3 -0.1393062000 2 N2_0 N 0.4266995484 1.2240687139 0.8209517954 N -0.4826460000 1 N1_0 N 0.5294450141 0.5209089975 0.9254582933 N 0.6580224000 2 C4_0 C 0.3593457931 0.2939021372 0.9664768189 C3 -0.0094750000 2 C6_0 C 0.0572012160 0.3193951828 0.9555753222 C3 -0.1201610000 2 H7_0 H -0.0612807710 0.5549126309 0.9079505272 H 0.1201610000 0 O0_0 O 0.5436346184 0.7024742284 0.8989192868 O1 -0.3770620000 2 O1_0 O 0.6551906269 0.3978959096 0.9446806110 O1 -0.3770620000 2 C5_0 C 0.2075766291 0.2257575981 0.9775097408 C3 -0.1201610000 2 H4_0 H 0.4793766159 0.2288969848 0.9825216051 H 0.1201610000 0 H6_0 H -0.0645162299 0.2732564569 0.9636555737 H 0.1201610000 0 H5_0 H 0.2059736048 0.1044683702 1.0029763989 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1832 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2380496401 _cell_length_b 15.2491303392 _cell_length_c 10.6100878798 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.0153009143 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2592173507 0.5759272098 0.4362573696 S2 -0.0456008000 3 C8_0 C 0.0760135507 0.6050787474 0.4670572064 C3 0.4517458000 2 C11_0 C 0.1331603397 0.5572505861 0.2618495919 C3 0.0995224000 2 N0_0 N 0.0726180440 0.6302061010 0.5900280006 N -0.5066723000 2 C9_0 C -0.0786148398 0.5990961378 0.3444863021 C3 -0.4854364000 2 C1_0 C 0.2213843918 0.5273737489 0.1715508597 C4 -0.1639421000 3 C10_0 C -0.0432345747 0.5724218464 0.2290938351 C3 -0.1193350000 2 C2_0 C 0.2057079674 0.6488866368 0.7159575745 C3 0.4659746000 2 H0_0 H -0.0515929046 0.6406043793 0.5903092587 H 0.3325750000 0 C0_0 C -0.2486319835 0.6161380852 0.3403714028 C2 0.5043514000 1 H1_0 H 0.2548130673 0.4572818450 0.1867611724 H 0.0677642000 0 H2_0 H 0.3451946386 0.5634447669 0.1934513069 H 0.0677642000 0 H3_0 H 0.1313952741 0.5379068044 0.0633158067 H 0.0677642000 0 H8_0 H -0.1463259340 0.5656983984 0.1252695468 H 0.1201610000 0 C3_0 C 0.1636496050 0.6700598594 0.8311981640 C3 -0.3694294000 2 C7_0 C 0.3877326754 0.6490468986 0.7406655299 C3 -0.1393062000 2 N2_0 N -0.3888885240 0.6291718497 0.3402108494 N -0.4826460000 1 N1_0 N -0.0147313891 0.6734617422 0.8210281136 N 0.6580224000 2 C4_0 C 0.2990358457 0.6891444960 0.9612630082 C3 -0.0094750000 2 C6_0 C 0.5182093568 0.6704303754 0.8685266363 C3 -0.1201610000 2 H7_0 H 0.4277125871 0.6349828422 0.6569045210 H 0.1201610000 0 O0_0 O -0.1436562410 0.6672820162 0.7036337633 O1 -0.3770620000 2 O1_0 O -0.0410181121 0.6823572790 0.9283690729 O1 -0.3770620000 2 C5_0 C 0.4749760414 0.6902148057 0.9805016007 C3 -0.1201610000 2 H4_0 H 0.2599955180 0.7041400242 1.0451723860 H 0.1201610000 0 H6_0 H 0.6561623223 0.6733607931 0.8809486219 H 0.1201610000 0 H5_0 H 0.5778922633 0.7082350384 1.0803104280 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1833 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.2981491494 _cell_length_b 7.2687715031 _cell_length_c 15.6312765145 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.6767175038 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3178901873 1.1178490257 -0.6136200376 S2 -0.0456008000 3 C8_0 C 0.3303611523 1.1713013616 -0.7159126867 C3 0.4517458000 2 C11_0 C 0.3952052020 1.1446920981 -0.5635667127 C3 0.0995224000 2 N0_0 N 0.2876829142 1.1623535777 -0.7936363118 N -0.5066723000 2 C9_0 C 0.3928048572 1.2076819786 -0.7108303910 C3 -0.4854364000 2 C1_0 C 0.4162596845 1.1243625142 -0.4666651144 C4 -0.1639421000 3 C10_0 C 0.4289933575 1.1910748095 -0.6235574340 C3 -0.1193350000 2 C2_0 C 0.2247393182 1.1573744289 -0.8113426864 C3 0.4659746000 2 H0_0 H 0.3041153288 1.1473663234 -0.8502241036 H 0.3325750000 0 C0_0 C 0.4152737809 1.2600432198 -0.7847678212 C2 0.5043514000 1 H1_0 H 0.4037040765 0.9902429406 -0.4433743212 H 0.0677642000 0 H2_0 H 0.3962989190 1.2323914176 -0.4321239290 H 0.0677642000 0 H3_0 H 0.4665420755 1.1363409043 -0.4486735327 H 0.0677642000 0 H8_0 H 0.4782279525 1.2180453161 -0.6072542522 H 0.1201610000 0 C3_0 C 0.1907114663 1.1152537341 -0.8981486868 C3 -0.3694294000 2 C7_0 C 0.1902206320 1.1945577833 -0.7475932300 C3 -0.1393062000 2 N2_0 N 0.4323289300 1.3050484399 -0.8474088555 N -0.4826460000 1 N1_0 N 0.2201160865 1.0576844885 -0.9665612897 N 0.6580224000 2 C4_0 C 0.1262014054 1.1235159064 -0.9194283095 C3 -0.0094750000 2 C6_0 C 0.1266073567 1.1997391404 -0.7696473508 C3 -0.1201610000 2 H7_0 H 0.2136738877 1.2236666949 -0.6803063893 H 0.1201610000 0 O0_0 O 0.2782780560 1.0698947243 -0.9542415470 O1 -0.3770620000 2 O1_0 O 0.1885687718 0.9945045786 -1.0358676321 O1 -0.3770620000 2 C5_0 C 0.0941169778 1.1669983843 -0.8559191143 C3 -0.1201610000 2 H4_0 H 0.1029508446 1.0955048124 -0.9870062675 H 0.1201610000 0 H6_0 H 0.1017510957 1.2302903311 -0.7185740444 H 0.1201610000 0 H5_0 H 0.0440992472 1.1718904711 -0.8723738333 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1834 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 16.8065167190 _cell_length_b 12.5667577196 _cell_length_c 5.8320063401 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4157369096 0.6531752241 0.8161583465 S2 -0.0456008000 3 C8_0 C -0.3311533691 0.7121891088 0.9243201956 C3 0.4517458000 2 C11_0 C -0.3642668597 0.5888114161 0.5984330846 C3 0.0995224000 2 N0_0 N -0.3257753271 0.7796587034 1.1083169791 N -0.5066723000 2 C9_0 C -0.2646629877 0.6814586908 0.7941329663 C3 -0.4854364000 2 C1_0 C -0.4083096027 0.5175542324 0.4382808788 C4 -0.1639421000 3 C10_0 C -0.2847470140 0.6119373673 0.6090302851 C3 -0.1193350000 2 C2_0 C -0.3821185653 0.8197083156 1.2542209318 C3 0.4659746000 2 H0_0 H -0.2690966905 0.8040664167 1.1555286225 H 0.3325750000 0 C0_0 C -0.1871678236 0.7147721791 0.8515001848 C2 0.5043514000 1 H1_0 H -0.4651775094 0.5528339802 0.3844427358 H 0.0677642000 0 H2_0 H -0.4210222712 0.4401853641 0.5186038715 H 0.0677642000 0 H3_0 H -0.3719803052 0.5017295907 0.2859228492 H 0.0677642000 0 H8_0 H -0.2415130168 0.5799510284 0.4886346804 H 0.1201610000 0 C3_0 C -0.3587827173 0.8855965583 1.4437326541 C3 -0.3694294000 2 C7_0 C -0.4645051538 0.7997910506 1.2296364771 C3 -0.1393062000 2 N2_0 N -0.1234958468 0.7424916311 0.9074520383 N -0.4826460000 1 N1_0 N -0.2772589121 0.9112704525 1.4915876943 N 0.6580224000 2 C4_0 C -0.4158812086 0.9264736889 1.5962479448 C3 -0.0094750000 2 C6_0 C -0.5193899735 0.8391251106 1.3848547029 C3 -0.1201610000 2 H7_0 H -0.4870902214 0.7541830357 1.0852695106 H 0.1201610000 0 O0_0 O -0.2229102132 0.8748323017 1.3635355657 O1 -0.3770620000 2 O1_0 O -0.2614166222 0.9689464508 1.6594651569 O1 -0.3770620000 2 C5_0 C -0.4955914650 0.9031201398 1.5700859340 C3 -0.1201610000 2 H4_0 H -0.3948539485 0.9757088943 1.7368431135 H 0.1201610000 0 H6_0 H -0.5819013279 0.8191871147 1.3591231852 H 0.1201610000 0 H5_0 H -0.5387600281 0.9329374232 1.6934318898 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1835 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.0969917822 _cell_length_b 8.1578047144 _cell_length_c 14.9452545022 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.9344323182 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1620794839 0.3040413187 0.4776422382 S2 -0.0456008000 3 C8_0 C -0.2043329770 0.1049654036 0.4432486987 C3 0.4517458000 2 C11_0 C -0.0892005909 0.2471434536 0.5906482818 C3 0.0995224000 2 N0_0 N -0.2631744646 0.0532259181 0.3553441576 N -0.5066723000 2 C9_0 C -0.1656842874 -0.0018722284 0.5187726430 C3 -0.4854364000 2 C1_0 C -0.0244532501 0.3714413667 0.6607853541 C4 -0.1639421000 3 C10_0 C -0.1000248282 0.0817379239 0.6015464916 C3 -0.1193350000 2 C2_0 C -0.3188953991 0.1381355004 0.2759486927 C3 0.4659746000 2 H0_0 H -0.2694624586 -0.0721729515 0.3442355821 H 0.3325750000 0 C0_0 C -0.1884602309 -0.1723369844 0.5138493028 C2 0.5043514000 1 H1_0 H -0.0889308029 0.4806613948 0.6582121834 H 0.0677642000 0 H2_0 H 0.0746144393 0.4119147123 0.6502193131 H 0.0677642000 0 H3_0 H -0.0065794331 0.3161716379 0.7296531203 H 0.0677642000 0 H8_0 H -0.0632479471 0.0195302714 0.6671374294 H 0.1201610000 0 C3_0 C -0.3826655385 0.0517044283 0.1930037354 C3 -0.3694294000 2 C7_0 C -0.3199414215 0.3110786469 0.2703569131 C3 -0.1393062000 2 N2_0 N -0.2067664736 -0.3142740695 0.5110053928 N -0.4826460000 1 N1_0 N -0.3844617350 -0.1238453154 0.1870714913 N 0.6580224000 2 C4_0 C -0.4472822984 0.1373780097 0.1128252095 C3 -0.0094750000 2 C6_0 C -0.3803916254 0.3929718566 0.1896200345 C3 -0.1201610000 2 H7_0 H -0.2747201766 0.3838818497 0.3308753790 H 0.1201610000 0 O0_0 O -0.3172592716 -0.2068475380 0.2549671381 O1 -0.3770620000 2 O1_0 O -0.4509518339 -0.1922648024 0.1159878939 O1 -0.3770620000 2 C5_0 C -0.4459213165 0.3063654662 0.1102495320 C3 -0.1201610000 2 H4_0 H -0.4989574823 0.0675361074 0.0528550583 H 0.1201610000 0 H6_0 H -0.3774772603 0.5265724270 0.1891579032 H 0.1201610000 0 H5_0 H -0.4950893332 0.3699643492 0.0469451766 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1836 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1580851583 _cell_length_b 12.6763074882 _cell_length_c 14.4741106506 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.0300037129 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6157851192 -0.4870409840 -0.5629216389 S2 -0.0456008000 3 C8_0 C -0.6213474391 -0.3875319482 -0.6423485265 C3 0.4517458000 2 C11_0 C -0.6350901300 -0.5860237544 -0.6374209315 C3 0.0995224000 2 N0_0 N -0.6136613032 -0.2808346351 -0.6316457253 N -0.5066723000 2 C9_0 C -0.6366660534 -0.4312674048 -0.7247446377 C3 -0.4854364000 2 C1_0 C -0.6365502795 -0.6992181582 -0.6085446299 C4 -0.1639421000 3 C10_0 C -0.6451040611 -0.5434018455 -0.7201030611 C3 -0.1193350000 2 C2_0 C -0.6123267579 -0.2197286634 -0.5542813812 C3 0.4659746000 2 H0_0 H -0.6178117206 -0.2340011161 -0.6889494114 H 0.3325750000 0 C0_0 C -0.6438312964 -0.3680764423 -0.8018001017 C2 0.5043514000 1 H1_0 H -0.7001943297 -0.7402909442 -0.6188561445 H 0.0677642000 0 H2_0 H -0.6443560366 -0.7083888530 -0.5307033001 H 0.0677642000 0 H3_0 H -0.5657936287 -0.7393753140 -0.6547849908 H 0.0677642000 0 H8_0 H -0.6605767709 -0.5899578851 -0.7759760315 H 0.1201610000 0 C3_0 C -0.6139886651 -0.1068248087 -0.5616384831 C3 -0.3694294000 2 C7_0 C -0.6102285166 -0.2616238598 -0.4646502359 C3 -0.1393062000 2 N2_0 N -0.6479605412 -0.3126484077 -0.8649750511 N -0.4826460000 1 N1_0 N -0.6166129839 -0.0534605058 -0.6481455153 N 0.6580224000 2 C4_0 C -0.6142952438 -0.0423965892 -0.4825160041 C3 -0.0094750000 2 C6_0 C -0.6110123868 -0.1964664942 -0.3876177147 C3 -0.1201610000 2 H7_0 H -0.6073367332 -0.3466223239 -0.4559824941 H 0.1201610000 0 O0_0 O -0.6139235348 0.0445783272 -0.6514349724 O1 -0.3770620000 2 O1_0 O -0.6220158655 -0.1075049401 -0.7202435570 O1 -0.3770620000 2 C5_0 C -0.6130769997 -0.0861769570 -0.3955821704 C3 -0.1201610000 2 H4_0 H -0.6164427882 0.0425983831 -0.4916562662 H 0.1201610000 0 H6_0 H -0.6105540115 -0.2314307995 -0.3190038967 H 0.1201610000 0 H5_0 H -0.6140393815 -0.0359790269 -0.3342402334 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1837 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.5985876745 _cell_length_b 3.8676496766 _cell_length_c 14.6258120905 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.1472261660 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8224833384 0.7917831045 -0.5520900376 S2 -0.0456008000 3 C8_0 C -0.8023899774 0.6190813291 -0.4408649692 C3 0.4517458000 2 C11_0 C -0.9031579019 0.7784454687 -0.5532409396 C3 0.0995224000 2 N0_0 N -0.7429395890 0.5455607697 -0.3902287651 N -0.5066723000 2 C9_0 C -0.8570941244 0.5513660298 -0.4063603012 C3 -0.4854364000 2 C1_0 C -0.9508445101 0.8923518547 -0.6369961996 C4 -0.1639421000 3 C10_0 C -0.9135736445 0.6471202833 -0.4709137680 C3 -0.1193350000 2 C2_0 C -0.6837882993 0.5941520658 -0.4079036186 C3 0.4659746000 2 H0_0 H -0.7402391310 0.4360036273 -0.3246359095 H 0.3325750000 0 C0_0 C -0.8557552575 0.3917207260 -0.3195003423 C2 0.5043514000 1 H1_0 H -0.9471747167 0.7404472992 -0.6991918761 H 0.0677642000 0 H2_0 H -0.9441800289 1.1638931129 -0.6542789532 H 0.0677642000 0 H3_0 H -0.9987430877 0.8606003573 -0.6239246633 H 0.0677642000 0 H8_0 H -0.9604205915 0.6190032356 -0.4556047887 H 0.1201610000 0 C3_0 C -0.6288557742 0.4932911613 -0.3392754569 C3 -0.3694294000 2 C7_0 C -0.6728786676 0.7418343958 -0.4914956133 C3 -0.1393062000 2 N2_0 N -0.8545617974 0.2509912387 -0.2481942235 N -0.4826460000 1 N1_0 N -0.6329918564 0.3286743694 -0.2529012254 N 0.6580224000 2 C4_0 C -0.5676327677 0.5498585391 -0.3548475122 C3 -0.0094750000 2 C6_0 C -0.6121391268 0.7929833458 -0.5055264690 C3 -0.1201610000 2 H7_0 H -0.7125107227 0.8181879194 -0.5467405221 H 0.1201610000 0 O0_0 O -0.6869188982 0.2761930391 -0.2338698144 O1 -0.3770620000 2 O1_0 O -0.5833867732 0.2378183858 -0.1976175406 O1 -0.3770620000 2 C5_0 C -0.5589544652 0.7004077741 -0.4367660262 C3 -0.1201610000 2 H4_0 H -0.5274246604 0.4725823138 -0.3007333398 H 0.1201610000 0 H6_0 H -0.6060456578 0.9105861913 -0.5707341639 H 0.1201610000 0 H5_0 H -0.5111652071 0.7448492865 -0.4471241875 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1838 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 15.4230723379 _cell_length_b 3.9253260428 _cell_length_c 20.3390451517 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9101721611 0.1157636907 0.6120570422 S2 -0.0456008000 3 C8_0 C -0.8093943582 0.2939690578 0.6260618315 C3 0.4517458000 2 C11_0 C -0.8906911714 0.0646260401 0.5284196346 C3 0.0995224000 2 N0_0 N -0.7765974573 0.4095125394 0.6847277103 N -0.5066723000 2 C9_0 C -0.7625872675 0.3128115743 0.5670275859 C3 -0.4854364000 2 C1_0 C -0.9582538304 -0.0854649397 0.4849435836 C4 -0.1639421000 3 C10_0 C -0.8099627884 0.1823326898 0.5122484726 C3 -0.1193350000 2 C2_0 C -0.8133761106 0.4470785698 0.7456398378 C3 0.4659746000 2 H0_0 H -0.7133645931 0.4998788130 0.6841167529 H 0.3325750000 0 C0_0 C -0.6794265289 0.4592649699 0.5629598648 C2 0.5043514000 1 H1_0 H -0.9739227929 -0.3474621421 0.4995814400 H 0.0677642000 0 H2_0 H -0.9346054480 -0.0865513397 0.4341407560 H 0.0677642000 0 H3_0 H -1.0190554804 0.0595750770 0.4878538292 H 0.0677642000 0 H8_0 H -0.7849552800 0.1811199511 0.4622323194 H 0.1201610000 0 C3_0 C -0.7646908295 0.5991495287 0.7982402374 C3 -0.3694294000 2 C7_0 C -0.8990671407 0.3441560706 0.7605394314 C3 -0.1393062000 2 N2_0 N -0.6108122236 0.5861851953 0.5599429865 N -0.4826460000 1 N1_0 N -0.6797173863 0.7385454787 0.7890597106 N 0.6580224000 2 C4_0 C -0.8000892209 0.6246169426 0.8617298971 C3 -0.0094750000 2 C6_0 C -0.9328100342 0.3750448945 0.8232363297 C3 -0.1201610000 2 H7_0 H -0.9404275280 0.2371107414 0.7225235666 H 0.1201610000 0 O0_0 O -0.6450938918 0.9005574767 0.8350410251 O1 -0.3770620000 2 O1_0 O -0.6414872389 0.6996449148 0.7344822571 O1 -0.3770620000 2 C5_0 C -0.8829242997 0.5109697218 0.8748051753 C3 -0.1201610000 2 H4_0 H -0.7599235401 0.7371725607 0.8998922043 H 0.1201610000 0 H6_0 H -0.9990294225 0.2886341267 0.8318552841 H 0.1201610000 0 H5_0 H -0.9089052917 0.5288476106 0.9244291107 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1839 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.0529207462 _cell_length_b 14.5258470068 _cell_length_c 20.8412988665 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4923938359 0.6666760870 0.8798675305 S2 -0.0456008000 3 C8_0 C 0.3680410528 0.5712556833 0.8925749191 C3 0.4517458000 2 C11_0 C 0.5145981576 0.6439524928 0.7985718845 C3 0.0995224000 2 N0_0 N 0.3031053971 0.5423855828 0.9499773742 N -0.5066723000 2 C9_0 C 0.3433011407 0.5243138873 0.8344138744 C3 -0.4854364000 2 C1_0 C 0.6081244987 0.7087411110 0.7566232707 C4 -0.1639421000 3 C10_0 C 0.4295770376 0.5660419491 0.7820486685 C3 -0.1193350000 2 C2_0 C 0.3169112041 0.5772992777 1.0108504574 C3 0.4659746000 2 H0_0 H 0.2323385217 0.4828779602 0.9492870583 H 0.3325750000 0 C0_0 C 0.2420424388 0.4457307008 0.8280584081 C2 0.5043514000 1 H1_0 H 0.5960680472 0.6870787759 0.7064097333 H 0.0677642000 0 H2_0 H 0.7410248709 0.7099944258 0.7680672481 H 0.0677642000 0 H3_0 H 0.5607955643 0.7793042112 0.7617156255 H 0.0677642000 0 H8_0 H 0.4264943580 0.5398641108 0.7332052803 H 0.1201610000 0 C3_0 C 0.2387141062 0.5316441198 1.0640123229 C3 -0.3694294000 2 C7_0 C 0.4074306579 0.6580919012 1.0252982011 C3 -0.1393062000 2 N2_0 N 0.1565730797 0.3811101591 0.8214416841 N -0.4826460000 1 N1_0 N 0.1379445533 0.4510074451 1.0568317176 N 0.6580224000 2 C4_0 C 0.2579746610 0.5652065720 1.1267413682 C3 -0.0094750000 2 C6_0 C 0.4256733838 0.6894291861 1.0875793303 C3 -0.1201610000 2 H7_0 H 0.4645667475 0.6979668226 0.9871628307 H 0.1201610000 0 O0_0 O 0.1227706788 0.4144454338 1.0017810379 O1 -0.3770620000 2 O1_0 O 0.0663507201 0.4181507904 1.1048568390 O1 -0.3770620000 2 C5_0 C 0.3523673858 0.6423501237 1.1391607359 C3 -0.1201610000 2 H4_0 H 0.1972829084 0.5278046848 1.1651633433 H 0.1201610000 0 H6_0 H 0.4963553550 0.7523132589 1.0957353597 H 0.1201610000 0 H5_0 H 0.3688753528 0.6654890041 1.1883710398 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1840 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 13.4760204256 _cell_length_b 12.3018150419 _cell_length_c 7.2220018824 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0515652829 0.2191827010 0.8721398509 S2 -0.0456008000 3 C8_0 C 0.0285353287 0.1170161908 0.9402848817 C3 0.4517458000 2 C11_0 C 0.0440175273 0.3132252066 0.8469958383 C3 0.0995224000 2 N0_0 N 0.0035676165 0.0097444796 0.9650403230 N -0.5066723000 2 C9_0 C 0.1261754080 0.1558938391 0.9459259785 C3 -0.4854364000 2 C1_0 C 0.0209004781 0.4257350893 0.7833454176 C4 -0.1639421000 3 C10_0 C 0.1334763718 0.2673203285 0.8907403643 C3 -0.1193350000 2 C2_0 C -0.0889097204 -0.0358468768 0.9837210410 C3 0.4659746000 2 H0_0 H 0.0573359178 -0.0479727410 0.9376138729 H 0.3325750000 0 C0_0 C 0.2060646675 0.0879377673 0.9965417386 C2 0.5043514000 1 H1_0 H -0.0386001882 0.4628712354 0.8658298380 H 0.0677642000 0 H2_0 H -0.0024513086 0.4261873368 0.6374010630 H 0.0677642000 0 H3_0 H 0.0873553272 0.4768006588 0.7913390223 H 0.0677642000 0 H8_0 H 0.2033456830 0.3111677940 0.8823482298 H 0.1201610000 0 C3_0 C -0.1058681009 -0.1478502825 0.9406763804 C3 -0.3694294000 2 C7_0 C -0.1707175185 0.0248651382 1.0485640604 C3 -0.1393062000 2 N2_0 N 0.2701292144 0.0284526633 1.0386197108 N -0.4826460000 1 N1_0 N -0.0278338989 -0.2185558713 0.8795502752 N 0.6580224000 2 C4_0 C -0.2012697436 -0.1930521350 0.9554896927 C3 -0.0094750000 2 C6_0 C -0.2639432596 -0.0214254442 1.0639466510 C3 -0.1201610000 2 H7_0 H -0.1585932168 0.1080097259 1.0951558977 H 0.1201610000 0 O0_0 O -0.0476837676 -0.3129521861 0.8309685725 O1 -0.3770620000 2 O1_0 O 0.0606912954 -0.1829502551 0.8773397092 O1 -0.3770620000 2 C5_0 C -0.2802044758 -0.1302674385 1.0141176710 C3 -0.1201610000 2 H4_0 H -0.2106438193 -0.2785765109 0.9211073119 H 0.1201610000 0 H6_0 H -0.3245839985 0.0275307696 1.1190301222 H 0.1201610000 0 H5_0 H -0.3537639143 -0.1663014227 1.0210684344 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1841 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.2805984368 _cell_length_b 6.7536030816 _cell_length_c 16.2096839686 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.9640528580 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0981853183 0.3041266322 0.9366246882 S2 -0.0456008000 3 C8_0 C -0.0537586825 0.2688316749 0.8298159801 C3 0.4517458000 2 C11_0 C -0.2506453763 0.3101527954 0.9309618672 C3 0.0995224000 2 N0_0 N 0.0621615070 0.2544963377 0.7850099077 N -0.5066723000 2 C9_0 C -0.1549347877 0.2620143034 0.7911755342 C3 -0.4854364000 2 C1_0 C -0.3450618327 0.3455597116 1.0074447546 C4 -0.1639421000 3 C10_0 C -0.2657390945 0.2859598920 0.8497438781 C3 -0.1193350000 2 C2_0 C 0.1705806026 0.2272901844 0.8096990589 C3 0.4659746000 2 H0_0 H 0.0736085228 0.2652606060 0.7201113922 H 0.3325750000 0 C0_0 C -0.1454929238 0.2301654483 0.7044040062 C2 0.5043514000 1 H1_0 H -0.3269311000 0.2627357634 1.0618807148 H 0.0677642000 0 H2_0 H -0.4338414834 0.3015294727 0.9955449863 H 0.0677642000 0 H3_0 H -0.3495749248 0.5031517512 1.0248310795 H 0.0677642000 0 H8_0 H -0.3534037599 0.2871232632 0.8312858246 H 0.1201610000 0 C3_0 C 0.2808325165 0.2307575263 0.7484319066 C3 -0.3694294000 2 C7_0 C 0.1808222899 0.1917515488 0.8939747337 C3 -0.1393062000 2 N2_0 N -0.1358634212 0.2023307283 0.6320996070 N -0.4826460000 1 N1_0 N 0.2837559461 0.2727435844 0.6613762760 N 0.6580224000 2 C4_0 C 0.3923436176 0.1893209165 0.7716516426 C3 -0.0094750000 2 C6_0 C 0.2911269936 0.1518246386 0.9155197667 C3 -0.1201610000 2 H7_0 H 0.1003903413 0.1890926114 0.9431054103 H 0.1201610000 0 O0_0 O 0.1856257765 0.2850905775 0.6345873469 O1 -0.3770620000 2 O1_0 O 0.3832787767 0.2964088553 0.6132025121 O1 -0.3770620000 2 C5_0 C 0.3978684135 0.1470165536 0.8541184994 C3 -0.1201610000 2 H4_0 H 0.4725966120 0.1890418747 0.7221790117 H 0.1201610000 0 H6_0 H 0.2941634690 0.1226187344 0.9812403683 H 0.1201610000 0 H5_0 H 0.4832036586 0.1061254168 0.8714501116 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1842 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 35.6962670160 _cell_length_b 3.8816323968 _cell_length_c 8.6209683034 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1452876809 0.4497626582 0.1906623168 S2 -0.0456008000 3 C8_0 C 0.1497589491 0.3080992791 0.3794000246 C3 0.4517458000 2 C11_0 C 0.1899941480 0.3166770851 0.1404797381 C3 0.0995224000 2 N0_0 N 0.1246667676 0.3528925134 0.4989252624 N -0.5066723000 2 C9_0 C 0.1848870732 0.1518261776 0.3997934301 C3 -0.4854364000 2 C1_0 C 0.2043085903 0.3805685023 -0.0193245201 C4 -0.1639421000 3 C10_0 C 0.2074623417 0.1614086378 0.2634227742 C3 -0.1193350000 2 C2_0 C 0.0895969152 0.4922341838 0.5007539255 C3 0.4659746000 2 H0_0 H 0.1339373278 0.2944644007 0.6096996562 H 0.3325750000 0 C0_0 C 0.1960510478 -0.0023442853 0.5401342937 C2 0.5043514000 1 H1_0 H 0.1870443835 0.5655672650 -0.0831467498 H 0.0677642000 0 H2_0 H 0.2049064611 0.1435482832 -0.0889179865 H 0.0677642000 0 H3_0 H 0.2329491138 0.4833154613 -0.0140164063 H 0.0677642000 0 H8_0 H 0.2356285814 0.0548772706 0.2571965474 H 0.1201610000 0 C3_0 C 0.0707288181 0.5604590976 0.6446100431 C3 -0.3694294000 2 C7_0 C 0.0698612679 0.5773259035 0.3634203454 C3 -0.1393062000 2 N2_0 N 0.2050264090 -0.1376293110 0.6557561935 N -0.4826460000 1 N1_0 N 0.0867232108 0.4789936284 0.7932058970 N 0.6580224000 2 C4_0 C 0.0348023452 0.7084542408 0.6460205270 C3 -0.0094750000 2 C6_0 C 0.0344751550 0.7210579865 0.3682743022 C3 -0.1201610000 2 H7_0 H 0.0820645157 0.5215640627 0.2505699256 H 0.1201610000 0 O0_0 O 0.0695804033 0.5617920312 0.9136745737 O1 -0.3770620000 2 O1_0 O 0.1177789609 0.3215081024 0.7978389066 O1 -0.3770620000 2 C5_0 C 0.0163918029 0.7886837881 0.5098465289 C3 -0.1201610000 2 H4_0 H 0.0220847864 0.7523378364 0.7588716869 H 0.1201610000 0 H6_0 H 0.0204928621 0.7771269613 0.2588229116 H 0.1201610000 0 H5_0 H -0.0117325243 0.8976912875 0.5120021993 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1843 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 15.8257430039 _cell_length_b 10.7850339992 _cell_length_c 7.0775993917 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3726094963 0.7047189261 0.8969255273 S2 -0.0456008000 3 C8_0 C -0.2648845780 0.6797327629 0.8900831195 C3 0.4517458000 2 C11_0 C -0.3610701246 0.8629233340 0.9365012794 C3 0.0995224000 2 N0_0 N -0.2248565669 0.5686130765 0.8590004871 N -0.5066723000 2 C9_0 C -0.2214824388 0.7917406157 0.9178628552 C3 -0.4854364000 2 C1_0 C -0.4373178035 0.9426619533 0.9590705707 C4 -0.1639421000 3 C10_0 C -0.2773656191 0.8944032015 0.9440384861 C3 -0.1193350000 2 C2_0 C -0.2560975871 0.4527051092 0.8208477998 C3 0.4659746000 2 H0_0 H -0.1592972216 0.5691419958 0.8577214395 H 0.3325750000 0 C0_0 C -0.1327566352 0.8008445480 0.9138047521 C2 0.5043514000 1 H1_0 H -0.4759969924 0.9118857520 1.0792527283 H 0.0677642000 0 H2_0 H -0.4776029985 0.9401918342 0.8327506798 H 0.0677642000 0 H3_0 H -0.4190302971 1.0392156624 0.9850408672 H 0.0677642000 0 H8_0 H -0.2550841381 0.9884424233 0.9686085019 H 0.1201610000 0 C3_0 C -0.1994681911 0.3509405798 0.7896955599 C3 -0.3694294000 2 C7_0 C -0.3435301575 0.4256831615 0.8111836821 C3 -0.1393062000 2 N2_0 N -0.0589041090 0.8074776080 0.9087724909 N -0.4826460000 1 N1_0 N -0.1090856934 0.3630627985 0.8019557527 N 0.6580224000 2 C4_0 C -0.2304781748 0.2319002995 0.7486130190 C3 -0.0094750000 2 C6_0 C -0.3727752065 0.3075763799 0.7709776129 C3 -0.1201610000 2 H7_0 H -0.3902647969 0.4977285071 0.8358960085 H 0.1201610000 0 O0_0 O -0.0769110647 0.4695826365 0.8258127728 O1 -0.3770620000 2 O1_0 O -0.0646679951 0.2683488629 0.7897399523 O1 -0.3770620000 2 C5_0 C -0.3162904547 0.2097004597 0.7380760371 C3 -0.1201610000 2 H4_0 H -0.1842462983 0.1588130372 0.7256387037 H 0.1201610000 0 H6_0 H -0.4406646521 0.2907928508 0.7686990309 H 0.1201610000 0 H5_0 H -0.3398333906 0.1172976920 0.7052160433 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1844 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 8.3083600692 _cell_length_b 5.3382538751 _cell_length_c 13.8771917700 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.4379553555 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1780759301 0.0409084353 0.1612865609 S2 -0.0456008000 3 C8_0 C -0.3569165658 0.1521618365 0.2110898502 C3 0.4517458000 2 C11_0 C -0.2742535713 -0.1812395171 0.0914619161 C3 0.0995224000 2 N0_0 N -0.3756798781 0.3383732407 0.2777864143 N -0.5066723000 2 C9_0 C -0.4874258465 0.0184624271 0.1738587272 C3 -0.4854364000 2 C1_0 C -0.1758495861 -0.3506740314 0.0278099625 C4 -0.1639421000 3 C10_0 C -0.4376278635 -0.1708915930 0.1063389213 C3 -0.1193350000 2 C2_0 C -0.2675618977 0.4958998308 0.3198372268 C3 0.4659746000 2 H0_0 H -0.4927006381 0.3802670461 0.3007721019 H 0.3325750000 0 C0_0 C -0.6479175834 0.0754395350 0.2009178794 C2 0.5043514000 1 H1_0 H -0.2480702618 -0.5130655392 0.0072157225 H 0.0677642000 0 H2_0 H -0.0695006815 -0.4208411184 0.0647090602 H 0.0677642000 0 H3_0 H -0.1341665872 -0.2577749333 -0.0390711582 H 0.0677642000 0 H8_0 H -0.5212191757 -0.2965731680 0.0713483269 H 0.1201610000 0 C3_0 C -0.3247609826 0.6999723234 0.3785507324 C3 -0.3694294000 2 C7_0 C -0.0992229998 0.4702142130 0.3080456709 C3 -0.1393062000 2 N2_0 N -0.7799398819 0.1318720191 0.2234306841 N -0.4826460000 1 N1_0 N -0.4932928683 0.7514401872 0.3937075736 N 0.6580224000 2 C4_0 C -0.2168586733 0.8639615723 0.4225767636 C3 -0.0094750000 2 C6_0 C 0.0053682507 0.6362636824 0.3507356860 C3 -0.1201610000 2 H7_0 H -0.0466216286 0.3159434939 0.2667846180 H 0.1201610000 0 O0_0 O -0.5363045522 0.9478632662 0.4350518558 O1 -0.3770620000 2 O1_0 O -0.5956606487 0.5951251990 0.3640910409 O1 -0.3770620000 2 C5_0 C -0.0526117332 0.8343018758 0.4085413792 C3 -0.1201610000 2 H4_0 H -0.2667445637 1.0129516844 0.4677771540 H 0.1201610000 0 H6_0 H 0.1345987514 0.6102803920 0.3398417295 H 0.1201610000 0 H5_0 H 0.0309639959 0.9628908092 0.4419266938 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1845 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 14.1796838252 _cell_length_b 21.9409945297 _cell_length_c 3.8667249698 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7284837512 0.8579606851 0.2034893276 S2 -0.0456008000 3 C8_0 C 0.8405059517 0.8509412704 0.0342618046 C3 0.4517458000 2 C11_0 C 0.7453140891 0.9337046040 0.3160217305 C3 0.0995224000 2 N0_0 N 0.8796446187 0.7991788585 -0.1051706702 N -0.5066723000 2 C9_0 C 0.8894511572 0.9062770077 0.0688031809 C3 -0.4854364000 2 C1_0 C 0.6656126529 0.9686124309 0.4739159205 C4 -0.1639421000 3 C10_0 C 0.8342749160 0.9527390956 0.2304640677 C3 -0.1193350000 2 C2_0 C 0.8394794810 0.7451153149 -0.2067705427 C3 0.4659746000 2 H0_0 H 0.9510069209 0.8003169853 -0.1617335975 H 0.3325750000 0 C0_0 C 0.9815603770 0.9148223735 -0.0600552445 C2 0.5043514000 1 H1_0 H 0.6162743807 0.9382756266 0.6088243616 H 0.0677642000 0 H2_0 H 0.6252814302 0.9937836805 0.2765760471 H 0.0677642000 0 H3_0 H 0.6930214096 1.0017326692 0.6612933143 H 0.0677642000 0 H8_0 H 0.8610754518 0.9984856622 0.2771734539 H 0.1201610000 0 C3_0 C 0.8958316492 0.6985393968 -0.3661858708 C3 -0.3694294000 2 C7_0 C 0.7424460331 0.7323260549 -0.1683689353 C3 -0.1393062000 2 N2_0 N 1.0575060022 0.9213274131 -0.1736889785 N -0.4826460000 1 N1_0 N 0.9939608984 0.7064462237 -0.4391267586 N 0.6580224000 2 C4_0 C 0.8553113691 0.6429426855 -0.4709136848 C3 -0.0094750000 2 C6_0 C 0.7042716679 0.6774708106 -0.2739327138 C3 -0.1201610000 2 H7_0 H 0.6950553506 0.7659740395 -0.0579737148 H 0.1201610000 0 O0_0 O 1.0356767959 0.7541260559 -0.3336881289 O1 -0.3770620000 2 O1_0 O 1.0368435709 0.6666135466 -0.6078723683 O1 -0.3770620000 2 C5_0 C 0.7604476336 0.6320147649 -0.4245724702 C3 -0.1201610000 2 H4_0 H 0.9015036356 0.6097948529 -0.5934388400 H 0.1201610000 0 H6_0 H 0.6290676826 0.6697932832 -0.2412607613 H 0.1201610000 0 H5_0 H 0.7279850441 0.5898561974 -0.5121107602 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1846 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4685278717 _cell_length_b 15.0449675536 _cell_length_c 7.2262594915 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.7713883063 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5370341712 0.6532362251 -0.9046931950 S2 -0.0456008000 3 C8_0 C -0.6181530273 0.7484947990 -0.8820639535 C3 0.4517458000 2 C11_0 C -0.4119539372 0.7122732759 -0.9459859491 C3 0.0995224000 2 N0_0 N -0.7322564720 0.7540019320 -0.8419362433 N -0.5066723000 2 C9_0 C -0.5490243768 0.8240083141 -0.9061951353 C3 -0.4854364000 2 C1_0 C -0.3029441902 0.6632884066 -0.9787591279 C4 -0.1639421000 3 C10_0 C -0.4324442411 0.8018754930 -0.9433394128 C3 -0.1193350000 2 C2_0 C -0.8130347453 0.6901343161 -0.8093878184 C3 0.4659746000 2 H0_0 H -0.7661821902 0.8173776687 -0.8278266401 H 0.3325750000 0 C0_0 C -0.5925070110 0.9109946823 -0.8880952193 C2 0.5043514000 1 H1_0 H -0.2832110324 0.6104659757 -0.8750384989 H 0.0677642000 0 H2_0 H -0.2287079531 0.7095274475 -0.9723430463 H 0.0677642000 0 H3_0 H -0.3102428009 0.6320631133 -1.1171167704 H 0.0677642000 0 H8_0 H -0.3675553434 0.8520230730 -0.9690542245 H 0.1201610000 0 C3_0 C -0.9280501046 0.7155103774 -0.7666845173 C3 -0.3694294000 2 C7_0 C -0.7904012808 0.5980327359 -0.8168503550 C3 -0.1393062000 2 N2_0 N -0.6315300588 0.9821043952 -0.8696955820 N -0.4826460000 1 N1_0 N -0.9648585767 0.8062297316 -0.7621669462 N 0.6580224000 2 C4_0 C -1.0112763741 0.6511187178 -0.7288116246 C3 -0.0094750000 2 C6_0 C -0.8739322187 0.5358617497 -0.7803227734 C3 -0.1201610000 2 H7_0 H -0.7057575817 0.5747176180 -0.8522215190 H 0.1201610000 0 O0_0 O -0.8906005671 0.8674988553 -0.7793267721 O1 -0.3770620000 2 O1_0 O -1.0692625109 0.8233380540 -0.7423526441 O1 -0.3770620000 2 C5_0 C -0.9850817165 0.5618059776 -0.7342833601 C3 -0.1201610000 2 H4_0 H -1.0959991901 0.6744262353 -0.6938469405 H 0.1201610000 0 H6_0 H -0.8538211501 0.4652474417 -0.7866941973 H 0.1201610000 0 H5_0 H -1.0488625234 0.5116289497 -0.7044071983 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1847 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.9351388843 _cell_length_b 12.1768786426 _cell_length_c 15.6706446505 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.4602864641 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8102745749 0.6880358772 -0.3267405204 S2 -0.0456008000 3 C8_0 C -0.7457134389 0.7410813299 -0.4142939341 C3 0.4517458000 2 C11_0 C -0.7855531532 0.5530348591 -0.3566042405 C3 0.0995224000 2 N0_0 N -0.7377158599 0.8493296858 -0.4366652632 N -0.5066723000 2 C9_0 C -0.7084353939 0.6548440866 -0.4653618439 C3 -0.4854364000 2 C1_0 C -0.8141029638 0.4594243849 -0.3011746194 C4 -0.1639421000 3 C10_0 C -0.7324901201 0.5489103316 -0.4317840059 C3 -0.1193350000 2 C2_0 C -0.7442349459 0.9445931149 -0.3912897859 C3 0.4659746000 2 H0_0 H -0.7250588418 0.8655956575 -0.4991470823 H 0.3325750000 0 C0_0 C -0.6512588706 0.6719472843 -0.5409786983 C2 0.5043514000 1 H1_0 H -0.9780232310 0.4308387454 -0.3280517271 H 0.0677642000 0 H2_0 H -0.7679630090 0.4803358058 -0.2275174858 H 0.0677642000 0 H3_0 H -0.7159371550 0.3907025615 -0.3053767170 H 0.0677642000 0 H8_0 H -0.7049208323 0.4724377333 -0.4610344019 H 0.1201610000 0 C3_0 C -0.7514973766 1.0492001573 -0.4347826114 C3 -0.3694294000 2 C7_0 C -0.7442478840 0.9457678745 -0.3012985441 C3 -0.1393062000 2 N2_0 N -0.6040653498 0.6848336075 -0.6042667233 N -0.4826460000 1 N1_0 N -0.7442696486 1.0600473358 -0.5246971005 N 0.6580224000 2 C4_0 C -0.7653271959 1.1471205443 -0.3899999217 C3 -0.0094750000 2 C6_0 C -0.7558427721 1.0432603085 -0.2583272938 C3 -0.1201610000 2 H7_0 H -0.7274689911 0.8697828938 -0.2625164539 H 0.1201610000 0 O0_0 O -0.7255974196 0.9743123675 -0.5669378533 O1 -0.3770620000 2 O1_0 O -0.7564134772 1.1528167940 -0.5598801658 O1 -0.3770620000 2 C5_0 C -0.7697238900 1.1447993382 -0.3026979573 C3 -0.1201610000 2 H4_0 H -0.7682594554 1.2239283095 -0.4258301157 H 0.1201610000 0 H6_0 H -0.7511047491 1.0402892147 -0.1880318303 H 0.1201610000 0 H5_0 H -0.7801886606 1.2205336740 -0.2679067203 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1848 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0742695513 _cell_length_b 10.0960541843 _cell_length_c 15.4153513308 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.7073757991 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0012642283 0.0724930371 -0.2391318371 S2 -0.0456008000 3 C8_0 C 0.2004771211 0.0161971983 -0.2177323150 C3 0.4517458000 2 C11_0 C -0.0269941874 -0.0114493908 -0.3382374929 C3 0.0995224000 2 N0_0 N 0.3119285759 0.0527261829 -0.1500921477 N -0.5066723000 2 C9_0 C 0.2438660409 -0.0661336560 -0.2855925623 C3 -0.4854364000 2 C1_0 C -0.1879342193 -0.0041696786 -0.3928231767 C4 -0.1639421000 3 C10_0 C 0.1136883250 -0.0802041198 -0.3535229834 C3 -0.1193350000 2 C2_0 C 0.2896626170 0.1148926443 -0.0731007433 C3 0.4659746000 2 H0_0 H 0.4368916590 0.0427051612 -0.1595307985 H 0.3325750000 0 C0_0 C 0.4016537254 -0.1256616567 -0.2846637021 C2 0.5043514000 1 H1_0 H -0.2875590568 -0.0547495366 -0.3611724411 H 0.0677642000 0 H2_0 H -0.1744895019 -0.0530528457 -0.4554380658 H 0.0677642000 0 H3_0 H -0.2271782621 0.0984718673 -0.4064273063 H 0.0677642000 0 H8_0 H 0.1259571423 -0.1408522286 -0.4110009118 H 0.1201610000 0 C3_0 C 0.4299333313 0.1656103856 -0.0201318712 C3 -0.3694294000 2 C7_0 C 0.1319691997 0.1302077416 -0.0408541297 C3 -0.1393062000 2 N2_0 N 0.5338392508 -0.1741641234 -0.2820017367 N -0.4826460000 1 N1_0 N 0.5966935791 0.1555504024 -0.0449588294 N 0.6580224000 2 C4_0 C 0.4088767786 0.2265837314 0.0602284439 C3 -0.0094750000 2 C6_0 C 0.1148682021 0.1892149300 0.0390212734 C3 -0.1201610000 2 H7_0 H 0.0217195904 0.0912100682 -0.0775937505 H 0.1201610000 0 O0_0 O 0.6263977295 0.0880542794 -0.1109825924 O1 -0.3770620000 2 O1_0 O 0.7110169668 0.2136406049 -0.0002055109 O1 -0.3770620000 2 C5_0 C 0.2533000112 0.2378581249 0.0903105313 C3 -0.1201610000 2 H4_0 H 0.5189331874 0.2617485434 0.0986632711 H 0.1201610000 0 H6_0 H -0.0090906217 0.1960681081 0.0617630781 H 0.1201610000 0 H5_0 H 0.2397851490 0.2807530349 0.1540509662 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1849 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8174480094 _cell_length_b 40.7724028562 _cell_length_c 8.3386564747 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.7096174299 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8723512298 0.9123090779 0.1876812467 S2 -0.0456008000 3 C8_0 C -0.9389721792 0.9024045684 -0.0245823864 C3 0.4517458000 2 C11_0 C -0.7676639897 0.9529726325 0.1624004748 C3 0.0995224000 2 N0_0 N -1.0737197174 0.8729358839 -0.1064964770 N -0.5066723000 2 C9_0 C -0.8771190909 0.9298586489 -0.1105859459 C3 -0.4854364000 2 C1_0 C -0.6660536563 0.9766940627 0.3102817410 C4 -0.1639421000 3 C10_0 C -0.7835050760 0.9584231085 -0.0022744635 C3 -0.1193350000 2 C2_0 C -1.0686107460 0.8425761723 -0.0341578761 C3 0.4659746000 2 H0_0 H -1.2329530135 0.8731717826 -0.2403285827 H 0.3325750000 0 C0_0 C -0.8964503253 0.9288988288 -0.2828362151 C2 0.5043514000 1 H1_0 H -0.5900622972 1.0004486390 0.2711310956 H 0.0677642000 0 H2_0 H -0.4230931468 0.9677038412 0.4259299482 H 0.0677642000 0 H3_0 H -0.9038013467 0.9805023378 0.3505093634 H 0.0677642000 0 H8_0 H -0.7265935905 0.9821343737 -0.0462956325 H 0.1201610000 0 C3_0 C -1.3093321754 0.8167102939 -0.1358340525 C3 -0.3694294000 2 C7_0 C -0.8275324745 0.8352726209 0.1413350013 C3 -0.1393062000 2 N2_0 N -0.9044627891 0.9282500967 -0.4247421272 N -0.4826460000 1 N1_0 N -1.5748280808 0.8213821039 -0.3142681105 N 0.6580224000 2 C4_0 C -1.3011944270 0.7855751996 -0.0622841902 C3 -0.0094750000 2 C6_0 C -0.8232728039 0.8044021286 0.2110375971 C3 -0.1201610000 2 H7_0 H -0.6324513894 0.8539034696 0.2224967649 H 0.1201610000 0 O0_0 O -1.8217737933 0.7999238749 -0.3860348096 O1 -0.3770620000 2 O1_0 O -1.5541018084 0.8471394123 -0.3942916088 O1 -0.3770620000 2 C5_0 C -1.0615287146 0.7792750339 0.1097515985 C3 -0.1201610000 2 H4_0 H -1.4886278973 0.7667613099 -0.1451487290 H 0.1201610000 0 H6_0 H -0.6289248454 0.7998925745 0.3464397347 H 0.1201610000 0 H5_0 H -1.0560487742 0.7549077382 0.1639291489 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1850 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_1 2_1 2' _symmetry_Int_Tables_number 92 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -y+1/2,x+1/2,z+1/4 4 y+1/2,-x+1/2,z+3/4 5 -x+1/2,y+1/2,-z+1/4 6 x+1/2,-y+1/2,-z+3/4 7 y,x,-z 8 -y,-x,-z+1/2 _cell_length_a 5.7959004894 _cell_length_b 5.7959004894 _cell_length_c 70.9764085254 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2634384897 0.7625427604 -0.6692537136 S2 -0.0456008000 3 C8_0 C -0.4888417170 0.9442673310 -0.6751118594 C3 0.4517458000 2 C11_0 C -0.1885876340 0.9252594302 -0.6495849075 C3 0.0995224000 2 N0_0 N -0.6416771825 0.9193012783 -0.6896603473 N -0.5066723000 2 C9_0 C -0.5025639469 1.1269569843 -0.6621332005 C3 -0.4854364000 2 C1_0 C 0.0043208304 0.8534614595 -0.6370135937 C4 -0.1639421000 3 C10_0 C -0.3303723271 1.1123849752 -0.6477841488 C3 -0.1193350000 2 C2_0 C -0.6626294074 0.7558483785 -0.7034934315 C3 0.4659746000 2 H0_0 H -0.7741447475 1.0394525641 -0.6904578303 H 0.3325750000 0 C0_0 C -0.6758624066 1.2968932923 -0.6629388502 C2 0.5043514000 1 H1_0 H -0.0075941851 0.9484874727 -0.6236801372 H 0.0677642000 0 H2_0 H 0.1739187348 0.8867366371 -0.6433777880 H 0.0677642000 0 H3_0 H -0.0016867203 0.6686031698 -0.6337818555 H 0.0677642000 0 H8_0 H -0.3141165602 1.2370683473 -0.6364072576 H 0.1201610000 0 C3_0 C -0.8522706181 0.7662751285 -0.7164931771 C3 -0.3694294000 2 C7_0 C -0.5044747841 0.5726383167 -0.7059647510 C3 -0.1393062000 2 N2_0 N -0.8235527934 1.4347476990 -0.6636287015 N -0.4826460000 1 N1_0 N -1.0227674780 0.9455534006 -0.7160001043 N 0.6580224000 2 C4_0 C -0.8792322818 0.5965928976 -0.7304701807 C3 -0.0094750000 2 C6_0 C -0.5331497557 0.4088178563 -0.7199656235 C3 -0.1201610000 2 H7_0 H -0.3550198410 0.5574737414 -0.6967882206 H 0.1201610000 0 O0_0 O -1.1782108401 0.9484457805 -0.7281822227 O1 -0.3770620000 2 O1_0 O -1.0142805091 1.0978139254 -0.7031989082 O1 -0.3770620000 2 C5_0 C -0.7226929956 0.4188697722 -0.7322552804 C3 -0.1201610000 2 H4_0 H -1.0273776444 0.6091516295 -0.7397742576 H 0.1201610000 0 H6_0 H -0.4059532477 0.2709516432 -0.7212848874 H 0.1201610000 0 H5_0 H -0.7485008240 0.2903866231 -0.7432299548 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1851 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.6139664781 _cell_length_b 9.2922766433 _cell_length_c 14.4240013060 _cell_angle_alpha 90.0000000000 _cell_angle_beta 123.6285807122 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0134875296 0.2529087108 0.4367101634 S2 -0.0456008000 3 C8_0 C 0.1052092496 0.1641232113 0.5613280189 C3 0.4517458000 2 C11_0 C -0.1069758122 0.3446957128 0.4871446235 C3 0.0995224000 2 N0_0 N 0.2167058036 0.0670516539 0.5868233939 N -0.5066723000 2 C9_0 C 0.0713962543 0.2052285122 0.6390643053 C3 -0.4854364000 2 C1_0 C -0.2340672811 0.4455679353 0.4152172055 C4 -0.1639421000 3 C10_0 C -0.0478734327 0.3086260279 0.5957520241 C3 -0.1193350000 2 C2_0 C 0.2643652211 0.0036928620 0.5258636932 C3 0.4659746000 2 H0_0 H 0.2785480685 0.0292202707 0.6682865228 H 0.3325750000 0 C0_0 C 0.1447160879 0.1431130794 0.7459666534 C2 0.5043514000 1 H1_0 H -0.3272101860 0.3932196355 0.3397494407 H 0.0677642000 0 H2_0 H -0.1975951489 0.5382428637 0.3884097172 H 0.0677642000 0 H3_0 H -0.2793572754 0.4872061769 0.4622616257 H 0.0677642000 0 H8_0 H -0.0911358037 0.3535940367 0.6425699183 H 0.1201610000 0 C3_0 C 0.3831411233 -0.1017257702 0.5764187943 C3 -0.3694294000 2 C7_0 C 0.2020827731 0.0353440693 0.4127609155 C3 -0.1393062000 2 N2_0 N 0.2047274768 0.0880185730 0.8336043779 N -0.4826460000 1 N1_0 N 0.4603640801 -0.1400627919 0.6916727898 N 0.6580224000 2 C4_0 C 0.4279757401 -0.1747700279 0.5138573265 C3 -0.0094750000 2 C6_0 C 0.2483426253 -0.0371819438 0.3527772783 C3 -0.1201610000 2 H7_0 H 0.1155211090 0.1178187571 0.3713563015 H 0.1201610000 0 O0_0 O 0.4149548667 -0.0892378910 0.7500773260 O1 -0.3770620000 2 O1_0 O 0.5703159531 -0.2236498526 0.7328058395 O1 -0.3770620000 2 C5_0 C 0.3597478296 -0.1449717625 0.4020449990 C3 -0.1201610000 2 H4_0 H 0.5165613698 -0.2556610988 0.5558187443 H 0.1201610000 0 H6_0 H 0.1956420045 -0.0091197577 0.2654455749 H 0.1201610000 0 H5_0 H 0.3932440504 -0.2047444343 0.3540067973 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1852 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 19.1672401067 _cell_length_b 8.1644684102 _cell_length_c 15.1140281312 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2115572831 0.0122912635 0.2130142209 S2 -0.0456008000 3 C8_0 C 0.1862675709 0.0947235901 0.1124961292 C3 0.4517458000 2 C11_0 C 0.2990703873 0.0136409488 0.1845040545 C3 0.0995224000 2 N0_0 N 0.1186953643 0.1455749976 0.0948517389 N -0.5066723000 2 C9_0 C 0.2444325754 0.1223641780 0.0590574879 C3 -0.4854364000 2 C1_0 C 0.3522118607 -0.0420554048 0.2499356374 C4 -0.1639421000 3 C10_0 C 0.3083390592 0.0742740426 0.1006155919 C3 -0.1193350000 2 C2_0 C 0.0584652573 0.0584766687 0.1081181418 C3 0.4659746000 2 H0_0 H 0.1101730421 0.2646796028 0.0755608314 H 0.3325750000 0 C0_0 C 0.2402788320 0.1940560672 -0.0259130101 C2 0.5043514000 1 H1_0 H 0.3510410798 0.0346441920 0.3096176903 H 0.0677642000 0 H2_0 H 0.4043908706 -0.0356831444 0.2203823473 H 0.0677642000 0 H3_0 H 0.3425298552 -0.1681415435 0.2721012750 H 0.0677642000 0 H8_0 H 0.3586943530 0.0832605250 0.0676900136 H 0.1201610000 0 C3_0 C -0.0089564018 0.1323672447 0.1007597538 C3 -0.3694294000 2 C7_0 C 0.0602730418 -0.1113639113 0.1259123107 C3 -0.1393062000 2 N2_0 N 0.2367484557 0.2550983819 -0.0958530572 N -0.4826460000 1 N1_0 N -0.0179226485 0.3033665139 0.0815056945 N 0.6580224000 2 C4_0 C -0.0700250266 0.0388873254 0.1119627946 C3 -0.0094750000 2 C6_0 C -0.0002400366 -0.2015330170 0.1358276681 C3 -0.1201610000 2 H7_0 H 0.1107979727 -0.1717298703 0.1295016869 H 0.1201610000 0 O0_0 O 0.0355619088 0.3932844928 0.0740345885 O1 -0.3770620000 2 O1_0 O -0.0778826452 0.3598731452 0.0736650843 O1 -0.3770620000 2 C5_0 C -0.0661292847 -0.1266685580 0.1298279086 C3 -0.1201610000 2 H4_0 H -0.1200452655 0.1008973295 0.1053353939 H 0.1201610000 0 H6_0 H 0.0034918969 -0.3334646208 0.1459702513 H 0.1201610000 0 H5_0 H -0.1137439742 -0.1978222311 0.1375618610 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1853 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C 2 2 2_1' _symmetry_Int_Tables_number 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z+1/2 4 x,-y,-z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z+1/2 7 -x+1/2,y+1/2,-z+1/2 8 x+1/2,-y+1/2,-z _cell_length_a 6.7109840945 _cell_length_b 17.3379254594 _cell_length_c 20.9261953294 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.3174184690 0.4261204534 0.6096375963 S2 -0.0456008000 3 C8_0 C 1.2922044107 0.3423021793 0.6535058862 C3 0.4517458000 2 C11_0 C 1.2820858345 0.4850645508 0.6757834474 C3 0.0995224000 2 N0_0 N 1.3022366200 0.2676402112 0.6322150255 N -0.5066723000 2 C9_0 C 1.2603599922 0.3608911673 0.7180541073 C3 -0.4854364000 2 C1_0 C 1.2907382762 0.5705509948 0.6688080063 C4 -0.1639421000 3 C10_0 C 1.2536868447 0.4419562438 0.7297868169 C3 -0.1193350000 2 C2_0 C 1.3126847190 0.2365566299 0.5723411370 C3 0.4659746000 2 H0_0 H 1.2960423811 0.2248893873 0.6668650257 H 0.3325750000 0 C0_0 C 1.2407776986 0.3035436853 0.7652581063 C2 0.5043514000 1 H1_0 H 1.2478536294 0.5890508317 0.6205245482 H 0.0677642000 0 H2_0 H 1.4410675076 0.5928999016 0.6785350060 H 0.0677642000 0 H3_0 H 1.1897593435 0.5982034545 0.7029462413 H 0.0677642000 0 H8_0 H 1.2288005910 0.4670768290 0.7768202958 H 0.1201610000 0 C3_0 C 1.3150969094 0.1542504499 0.5638034981 C3 -0.3694294000 2 C7_0 C 1.3184809840 0.2818620532 0.5161356061 C3 -0.1393062000 2 N2_0 N 1.2268596430 0.2545747791 0.8035478844 N -0.4826460000 1 N1_0 N 1.3074795116 0.1012172954 0.6162651435 N 0.6580224000 2 C4_0 C 1.3214129019 0.1219313140 0.5021529292 C3 -0.0094750000 2 C6_0 C 1.3231765513 0.2487566069 0.4561639805 C3 -0.1201610000 2 H7_0 H 1.3163576407 0.3443385133 0.5199638511 H 0.1201610000 0 O0_0 O 1.2955503357 0.1272701795 0.6728299347 O1 -0.3770620000 2 O1_0 O 1.3111233196 0.0302674601 0.6057514976 O1 -0.3770620000 2 C5_0 C 1.3245709170 0.1681715126 0.4486048645 C3 -0.1201610000 2 H4_0 H 1.3223163945 0.0595454170 0.4977037079 H 0.1201610000 0 H6_0 H 1.3246211499 0.2849572573 0.4136307512 H 0.1201610000 0 H5_0 H 1.3276318460 0.1425686248 0.4011635405 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1854 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.0629283108 _cell_length_b 7.0937195861 _cell_length_c 19.5606001065 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.6926072671 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0339885636 0.1971755844 0.9260779351 S2 -0.0456008000 3 C8_0 C -0.0057061241 0.1304489109 0.8376110400 C3 0.4517458000 2 C11_0 C 0.0606979768 0.2205010156 0.9300579649 C3 0.0995224000 2 N0_0 N -0.0516178516 0.0977134803 0.7937543552 N -0.5066723000 2 C9_0 C 0.0750990960 0.1259316658 0.8125476371 C3 -0.4854364000 2 C1_0 C 0.0771821165 0.2924888503 0.9959676587 C4 -0.1639421000 3 C10_0 C 0.1116020425 0.1773353959 0.8657451319 C3 -0.1193350000 2 C2_0 C -0.1297723852 0.0747354396 0.8074388765 C3 0.4659746000 2 H0_0 H -0.0251280548 0.1050961286 0.7393468942 H 0.3325750000 0 C0_0 C 0.1123838045 0.0776840564 0.7413350652 C2 0.5043514000 1 H1_0 H 0.0842546503 0.4466710178 0.9933207676 H 0.0677642000 0 H2_0 H 0.1313837432 0.2323400839 1.0011464125 H 0.0677642000 0 H3_0 H 0.0312093995 0.2600345575 1.0445708629 H 0.0677642000 0 H8_0 H 0.1738777969 0.1857288482 0.8555966734 H 0.1201610000 0 C3_0 C -0.1647307886 0.0805903089 0.7500706639 C3 -0.3694294000 2 C7_0 C -0.1791658917 0.0437632631 0.8765248394 C3 -0.1393062000 2 N2_0 N 0.1394641980 0.0364621109 0.6815043361 N -0.4826460000 1 N1_0 N -0.1213134469 0.1177933158 0.6778448233 N 0.6580224000 2 C4_0 C -0.2445653571 0.0551859793 0.7629318314 C3 -0.0094750000 2 C6_0 C -0.2577872153 0.0206374496 0.8881009596 C3 -0.1201610000 2 H7_0 H -0.1545143721 0.0338530266 0.9211657684 H 0.1201610000 0 O0_0 O -0.0482147768 0.1270570767 0.6623066095 O1 -0.3770620000 2 O1_0 O -0.1557560660 0.1407536639 0.6313461896 O1 -0.3770620000 2 C5_0 C -0.2911121888 0.0260276187 0.8312946825 C3 -0.1201610000 2 H4_0 H -0.2692394252 0.0587775723 0.7182237798 H 0.1201610000 0 H6_0 H -0.2943186573 -0.0030936964 0.9420983456 H 0.1201610000 0 H5_0 H -0.3530757697 0.0092987991 0.8409914445 H 0.1201610000 0 H6_1 H -0.2318422420 0.4581964093 0.9450744858 H 0.1201610000 0 C6_1 C -0.2890247367 0.5213653148 0.9572080035 C3 -0.1201610000 2 C5_1 C -0.3240323049 0.5982685945 1.0246827746 C3 -0.1201610000 2 C7_1 C -0.3261612950 0.5234400142 0.9042580285 C3 -0.1393062000 2 C4_1 C -0.3961159972 0.6794103273 1.0374870257 C3 -0.0094750000 2 H5_1 H -0.2964214786 0.5901039655 1.0674311954 H 0.1201610000 0 C2_1 C -0.4001118904 0.6031591219 0.9154789436 C3 0.4659746000 2 H7_1 H -0.2977509372 0.4574815417 0.8535321677 H 0.1201610000 0 C3_1 C -0.4346618825 0.6842001683 0.9843237706 C3 -0.3694294000 2 H4_1 H -0.4250919972 0.7392616248 1.0891856857 H 0.1201610000 0 N0_1 N -0.4386916252 0.6031157698 0.8642257896 N -0.5066723000 2 N1_1 N -0.5093562963 0.7709592955 1.0030914343 N 0.6580224000 2 C8_1 C -0.4152735040 0.5505141129 0.7938357967 C3 0.4517458000 2 H0_1 H -0.4945280596 0.6520578039 0.8840282333 H 0.3325750000 0 O0_1 O -0.5335492310 0.8512855009 1.0618292071 O1 -0.3770620000 2 O1_1 O -0.5497137146 0.7637723328 0.9596139930 O1 -0.3770620000 2 S0_1 S -0.3212262625 0.5298206861 0.7408717005 S2 -0.0456008000 3 C9_1 C -0.4663940655 0.5191296754 0.7527005644 C3 -0.4854364000 2 C11_1 C -0.3492861404 0.4795067954 0.6648483464 C3 0.0995224000 2 C0_1 C -0.5471411139 0.5147054925 0.7814763800 C2 0.5043514000 1 C10_1 C -0.4278859955 0.4814168321 0.6796903833 C3 -0.1193350000 2 C1_1 C -0.2909938179 0.4329044861 0.5962026602 C4 -0.1639421000 3 N2_1 N -0.6141531122 0.5068009207 0.8057483248 N -0.4826460000 1 H8_1 H -0.4580827242 0.4532244333 0.6398905603 H 0.1201610000 0 H1_1 H -0.2594940130 0.5587912330 0.5705614369 H 0.0677642000 0 H2_1 H -0.2484027522 0.3305500928 0.6038705356 H 0.0677642000 0 H3_1 H -0.3208323309 0.3715533866 0.5597612302 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1855 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8949431714 _cell_length_b 15.3991962987 _cell_length_c 20.6036427287 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0826764233 0.8288715405 0.7948128525 S2 -0.0456008000 3 C8_0 C 0.9779106999 0.9291407669 0.7630869924 C3 0.4517458000 2 C11_0 C 0.9345681159 0.8559233136 0.8716408997 C3 0.0995224000 2 N0_0 N 1.0275400298 0.9571739808 0.7005178123 N -0.5066723000 2 C9_0 C 0.8259955033 0.9813604364 0.8110716487 C3 -0.4854364000 2 C1_0 C 0.9583051039 0.7918872358 0.9255672204 C4 -0.1639421000 3 C10_0 C 0.8051074828 0.9385586708 0.8724389703 C3 -0.1193350000 2 C2_0 C 1.1723849783 0.9181981363 0.6474895312 C3 0.4659746000 2 H0_0 H 0.9379557458 1.0188706469 0.6893075063 H 0.3325750000 0 C0_0 C 0.7018005675 1.0658750817 0.7990775603 C2 0.5043514000 1 H1_0 H 1.2250251084 0.7725757278 0.9348628356 H 0.0677642000 0 H2_0 H 0.8159413645 0.7320443583 0.9147842750 H 0.0677642000 0 H3_0 H 0.8545550412 0.8210144816 0.9699345441 H 0.0677642000 0 H8_0 H 0.6911838456 0.9675059677 0.9155212594 H 0.1201610000 0 C3_0 C 1.1820876582 0.9628908906 0.5863336709 C3 -0.3694294000 2 C7_0 C 1.3172076582 0.8339090329 0.6488622962 C3 -0.1393062000 2 N2_0 N 0.5933659761 1.1355679772 0.7890259935 N -0.4826460000 1 N1_0 N 1.0309740652 1.0468158255 0.5769482935 N 0.6580224000 2 C4_0 C 1.3328318900 0.9243909430 0.5314105768 C3 -0.0094750000 2 C6_0 C 1.4635243238 0.7972994456 0.5941849795 C3 -0.1201610000 2 H7_0 H 1.3168330736 0.7952440031 0.6930344792 H 0.1201610000 0 O0_0 O 0.8880822559 1.0848529315 0.6243987092 O1 -0.3770620000 2 O1_0 O 1.0388246667 1.0805240199 0.5218880429 O1 -0.3770620000 2 C5_0 C 1.4736735909 0.8422572629 0.5347914658 C3 -0.1201610000 2 H4_0 H 1.3342048038 0.9617565536 0.4865980773 H 0.1201610000 0 H6_0 H 1.5726017915 0.7323243834 0.5985236763 H 0.1201610000 0 H5_0 H 1.5914917721 0.8130793882 0.4921242778 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1856 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.8174889821 _cell_length_b 21.8931525360 _cell_length_c 14.5034422301 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.6089677246 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5723667000 0.1450466240 0.1637733305 S2 -0.0456008000 3 C8_0 C 0.7397984524 0.1539594195 0.2770672456 C3 0.4517458000 2 C11_0 C 0.6483611590 0.0670050576 0.1651959918 C3 0.0995224000 2 N0_0 N 0.7465638823 0.2082180654 0.3254231160 N -0.5066723000 2 C9_0 C 0.8426984877 0.0975169534 0.3153694720 C3 -0.4854364000 2 C1_0 C 0.5665152666 0.0299778454 0.0798680617 C4 -0.1639421000 3 C10_0 C 0.7893621273 0.0485271233 0.2505773215 C3 -0.1193350000 2 C2_0 C 0.7856633635 0.2663731858 0.2924506588 C3 0.4659746000 2 H0_0 H 0.7081691025 0.2073159030 0.3950264028 H 0.3325750000 0 C0_0 C 0.9883891004 0.0916534392 0.4074008203 C2 0.5043514000 1 H1_0 H 0.6599695693 0.0527042798 0.0189525055 H 0.0677642000 0 H2_0 H 0.2829653505 0.0225459547 0.0657055518 H 0.0677642000 0 H3_0 H 0.6928289817 -0.0149848949 0.0865781290 H 0.0677642000 0 H8_0 H 0.8611058986 0.0014275461 0.2668677522 H 0.1201610000 0 C3_0 C 0.7236752652 0.3185179031 0.3483942180 C3 -0.3694294000 2 C7_0 C 0.8899904499 0.2777957611 0.2026343083 C3 -0.1393062000 2 N2_0 N 1.1087738889 0.0879695049 0.4840491145 N -0.4826460000 1 N1_0 N 0.6173604859 0.3132148592 0.4404734868 N 0.6580224000 2 C4_0 C 0.7559039111 0.3780777329 0.3134001750 C3 -0.0094750000 2 C6_0 C 0.9202978892 0.3365839532 0.1696354854 C3 -0.1201610000 2 H7_0 H 0.9510546587 0.2397177884 0.1584158561 H 0.1201610000 0 O0_0 O 0.6107956665 0.2610673749 0.4782298893 O1 -0.3770620000 2 O1_0 O 0.5310058433 0.3601990579 0.4816534509 O1 -0.3770620000 2 C5_0 C 0.8492610228 0.3873284217 0.2246124862 C3 -0.1201610000 2 H4_0 H 0.7041876454 0.4158999167 0.3590340091 H 0.1201610000 0 H6_0 H 1.0004467632 0.3436037586 0.1000489004 H 0.1201610000 0 H5_0 H 0.8685228976 0.4333184188 0.1970970129 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1857 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 14.8866883076 _cell_length_b 3.8445398913 _cell_length_c 20.9380122623 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6014979464 0.2152936210 0.8709752878 S2 -0.0456008000 3 C8_0 C -0.7078338802 0.3658614787 0.8528466339 C3 0.4517458000 2 C11_0 C -0.6148236051 0.3000600056 0.9518366716 C3 0.0995224000 2 N0_0 N -0.7483264515 0.3523262424 0.7934892332 N -0.5066723000 2 C9_0 C -0.7519648640 0.4764033168 0.9080576238 C3 -0.4854364000 2 C1_0 C -0.5408210422 0.2318610386 0.9980592546 C4 -0.1639421000 3 C10_0 C -0.6981786540 0.4363605000 0.9640101070 C3 -0.1193350000 2 C2_0 C -0.7144683018 0.4472043647 0.7352794581 C3 0.4659746000 2 H0_0 H -0.8153641125 0.2841897996 0.7911729697 H 0.3325750000 0 C0_0 C -0.8384716280 0.6254404560 0.9059288068 C2 0.5043514000 1 H1_0 H -0.5255899095 -0.0467328886 1.0015874552 H 0.0677642000 0 H2_0 H -0.5602918737 0.3266025979 1.0454746567 H 0.0677642000 0 H3_0 H -0.4791062451 0.3645935174 0.9827483831 H 0.0677642000 0 H8_0 H -0.7198926001 0.5149645395 1.0114489749 H 0.1201610000 0 C3_0 C -0.7680296919 0.4172262441 0.6787274300 C3 -0.3694294000 2 C7_0 C -0.6268275241 0.5836423171 0.7278930061 C3 -0.1393062000 2 N2_0 N -0.9096288883 0.7540440977 0.9027574469 N -0.4826460000 1 N1_0 N -0.8571582222 0.2760876880 0.6793627474 N 0.6580224000 2 C4_0 C -0.7341644741 0.5240662558 0.6191465154 C3 -0.0094750000 2 C6_0 C -0.5949541937 0.6876047221 0.6689126975 C3 -0.1201610000 2 H7_0 H -0.5838795388 0.6101929019 0.7696814377 H 0.1201610000 0 O0_0 O -0.8927596068 0.1904826960 0.7320147033 O1 -0.3770620000 2 O1_0 O -0.8979521570 0.2379349995 0.6277290985 O1 -0.3770620000 2 C5_0 C -0.6486693361 0.6591464099 0.6138559261 C3 -0.1201610000 2 H4_0 H -0.7781010728 0.4984164797 0.5779404285 H 0.1201610000 0 H6_0 H -0.5273784896 0.7943625662 0.6654674474 H 0.1201610000 0 H5_0 H -0.6232577152 0.7433270432 0.5676353471 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1858 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 41.5114482901 _cell_length_b 3.8533596688 _cell_length_c 15.5552247046 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.1915485799 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3391062233 0.8414644004 0.9478250650 S2 -0.0456008000 3 C8_0 C 0.3491717717 0.7095033521 1.0581947069 C3 0.4517458000 2 C11_0 C 0.2983566071 0.9528878799 0.9462714796 C3 0.0995224000 2 N0_0 N 0.3789036638 0.5688558394 1.1079140769 N -0.5066723000 2 C9_0 C 0.3216707841 0.7572056842 1.0928344017 C3 -0.4854364000 2 C1_0 C 0.2741817004 1.0788224038 0.8621643803 C4 -0.1639421000 3 C10_0 C 0.2931561979 0.8965973277 1.0282370662 C3 -0.1193350000 2 C2_0 C 0.4073575185 0.4710894906 1.0859338221 C3 0.4659746000 2 H0_0 H 0.3803961973 0.5040928443 1.1736996920 H 0.3325750000 0 C0_0 C 0.3219354659 0.6512994463 1.1795965159 C2 0.5043514000 1 H1_0 H 0.2838147563 1.3067783417 0.8350194915 H 0.0677642000 0 H2_0 H 0.2501655529 1.1442616124 0.8746761581 H 0.0677642000 0 H3_0 H 0.2694068921 0.8792449314 0.8095610458 H 0.0677642000 0 H8_0 H 0.2694297260 0.9485259604 1.0426123146 H 0.1201610000 0 C3_0 C 0.4342095152 0.3034572481 1.1514850199 C3 -0.3694294000 2 C7_0 C 0.4121224915 0.5253389849 1.0004616666 C3 -0.1393062000 2 N2_0 N 0.3222168172 0.5529094740 1.2510466221 N -0.4826460000 1 N1_0 N 0.4318507469 0.2103032721 1.2389405121 N 0.6580224000 2 C4_0 C 0.4641251107 0.2149684061 1.1314181226 C3 -0.0094750000 2 C6_0 C 0.4417268200 0.4336036147 0.9819953706 C3 -0.1201610000 2 H7_0 H 0.3925247553 0.6441727726 0.9472454292 H 0.1201610000 0 O0_0 O 0.4061556694 0.2997244021 1.2625268410 O1 -0.3770620000 2 O1_0 O 0.4549801785 0.0405746100 1.2901420296 O1 -0.3770620000 2 C5_0 C 0.4682062501 0.2826397472 1.0479671381 C3 -0.1201610000 2 H4_0 H 0.4839066229 0.0896412516 1.1827290977 H 0.1201610000 0 H6_0 H 0.4440440275 0.4814907680 0.9149585029 H 0.1201610000 0 H5_0 H 0.4917216911 0.2158583765 1.0340486109 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1859 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 35.7879562562 _cell_length_b 3.9060715815 _cell_length_c 8.6113827227 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1451148905 0.5350203310 0.0840767707 S2 -0.0456008000 3 C8_0 C 0.1497492840 0.6793254723 0.2723576532 C3 0.4517458000 2 C11_0 C 0.1897311658 0.6647201512 0.0327827125 C3 0.0995224000 2 N0_0 N 0.1247052837 0.6379302007 0.3922013177 N -0.5066723000 2 C9_0 C 0.1848801331 0.8334789904 0.2918472591 C3 -0.4854364000 2 C1_0 C 0.2038230862 0.5969407960 -0.1271823220 C4 -0.1639421000 3 C10_0 C 0.2073289942 0.8202389768 0.1551533714 C3 -0.1193350000 2 C2_0 C 0.0895042489 0.5014491385 0.3942440966 C3 0.4659746000 2 H0_0 H 0.1339789932 0.6965718572 0.5029587508 H 0.3325750000 0 C0_0 C 0.1963225972 0.9867300067 0.4319628043 C2 0.5043514000 1 H1_0 H 0.2041864892 0.8301014443 -0.1985437732 H 0.0677642000 0 H2_0 H 0.1866360150 0.4099990520 -0.1893799372 H 0.0677642000 0 H3_0 H 0.2324548530 0.4964972227 -0.1218259132 H 0.0677642000 0 H8_0 H 0.2355095883 0.9241238490 0.1484331440 H 0.1201610000 0 C3_0 C 0.0706495543 0.4347883482 0.5383484383 C3 -0.3694294000 2 C7_0 C 0.0697077870 0.4183560746 0.2568143974 C3 -0.1393062000 2 N2_0 N 0.2056267846 1.1203543105 0.5474372838 N -0.4826460000 1 N1_0 N 0.0866825529 0.5154319866 0.6870881840 N 0.6580224000 2 C4_0 C 0.0347507072 0.2890019895 0.5399204770 C3 -0.0094750000 2 C6_0 C 0.0343319958 0.2769691388 0.2618181906 C3 -0.1201610000 2 H7_0 H 0.0818531841 0.4739741775 0.1437994024 H 0.1201610000 0 O0_0 O 0.1177424014 0.6704389706 0.6915474796 O1 -0.3770620000 2 O1_0 O 0.0695667738 0.4343171259 0.8078745228 O1 -0.3770620000 2 C5_0 C 0.0163300244 0.2098386374 0.4036751338 C3 -0.1201610000 2 H4_0 H 0.0220489748 0.2460265286 0.6529215806 H 0.1201610000 0 H6_0 H 0.0202869541 0.2224247236 0.1523255084 H 0.1201610000 0 H5_0 H -0.0117728804 0.1025724994 0.4059864285 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1860 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.6987950286 _cell_length_b 8.3061622299 _cell_length_c 10.9939439274 _cell_angle_alpha 92.3049198649 _cell_angle_beta 94.1786308220 _cell_angle_gamma 90.1511582664 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6759125698 0.2000883732 0.3392154818 S2 -0.0456008000 3 C8_0 C 0.7161707001 0.3808102353 0.4199101505 C3 0.4517458000 2 C11_0 C 0.6291562221 0.2933552962 0.2014071909 C3 0.0995224000 2 N0_0 N 0.7658453902 0.4042275566 0.5424101791 N -0.5066723000 2 C9_0 C 0.6925628994 0.5097247601 0.3410719799 C3 -0.4854364000 2 C1_0 C 0.5708098655 0.1948954777 0.0880968371 C4 -0.1639421000 3 C10_0 C 0.6456281396 0.4572744873 0.2169863881 C3 -0.1193350000 2 C2_0 C 0.7999630187 0.2992813277 0.6344894679 C3 0.4659746000 2 H0_0 H 0.7830604064 0.5228192091 0.5749501879 H 0.3325750000 0 C0_0 C 0.7090167712 0.6710894625 0.3851478408 C2 0.5043514000 1 H1_0 H 0.4184930097 0.1458132500 0.0901639807 H 0.0677642000 0 H2_0 H 0.6726071170 0.0930566371 0.0747042714 H 0.0677642000 0 H3_0 H 0.5732931168 0.2701577547 0.0085103537 H 0.0677642000 0 H8_0 H 0.6243697260 0.5393005665 0.1424334900 H 0.1201610000 0 C3_0 C 0.8450588383 0.3603598847 0.7575399353 C3 -0.3694294000 2 C7_0 C 0.7937841930 0.1303192196 0.6155499370 C3 -0.1393062000 2 N2_0 N 0.7209062279 0.8029991520 0.4270307287 N -0.4826460000 1 N1_0 N 0.8417669831 0.5288159838 0.7907349053 N 0.6580224000 2 C4_0 C 0.8935888143 0.2554323508 0.8524471057 C3 -0.0094750000 2 C6_0 C 0.8394911051 0.0289247242 0.7101215416 C3 -0.1201610000 2 H7_0 H 0.7555520103 0.0749203745 0.5255616426 H 0.1201610000 0 O0_0 O 0.8304416754 0.6301769602 0.7072159798 O1 -0.3770620000 2 O1_0 O 0.8474857409 0.5730245243 0.9006076534 O1 -0.3770620000 2 C5_0 C 0.8933253710 0.0907966108 0.8289072548 C3 -0.1201610000 2 H4_0 H 0.9334887317 0.3086112759 0.9431028315 H 0.1201610000 0 H6_0 H 0.8349082500 -0.1008017152 0.6913850414 H 0.1201610000 0 H5_0 H 0.9335319844 0.0089571173 0.9016747463 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1861 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 26.2835469598 _cell_length_b 45.9564226189 _cell_length_c 3.9984277768 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6648947686 0.2115581091 -1.7054815761 S2 -0.0456008000 3 C8_0 C 0.6055482615 0.1973529103 -1.7964332603 C3 0.4517458000 2 C11_0 C 0.6481293123 0.2461849681 -1.8438236877 C3 0.0995224000 2 N0_0 N 0.5902078121 0.1690139265 -1.7643207823 N -0.5066723000 2 C9_0 C 0.5743100195 0.2190609744 -1.9342254047 C3 -0.4854364000 2 C1_0 C 0.6851204203 0.2707116764 -1.8202036468 C4 -0.1639421000 3 C10_0 C 0.5991820419 0.2466031830 -1.9593505765 C3 -0.1193350000 2 C2_0 C 0.6134422693 0.1451529545 -1.6282220156 C3 0.4659746000 2 H0_0 H 0.5567891743 0.1632299452 -1.8857718720 H 0.3325750000 0 C0_0 C 0.5240278998 0.2131905953 -2.0372045611 C2 0.5043514000 1 H1_0 H 0.6661693507 0.2912707025 -1.8813571966 H 0.0677642000 0 H2_0 H 0.7175350630 0.2682618434 -1.9923553124 H 0.0677642000 0 H3_0 H 0.7010043397 0.2730397408 -1.5672868467 H 0.0677642000 0 H8_0 H 0.5803606912 0.2659752079 -2.0547324328 H 0.1201610000 0 C3_0 C 0.5925005406 0.1166755142 -1.6794957473 C3 -0.3694294000 2 C7_0 C 0.6580397941 0.1469072076 -1.4331376201 C3 -0.1393062000 2 N2_0 N 0.4826286198 0.2072841538 -2.1221382877 N -0.4826460000 1 N1_0 N 0.5477640765 0.1117835466 -1.8752090159 N 0.6580224000 2 C4_0 C 0.6167760196 0.0918964136 -1.5483135873 C3 -0.0094750000 2 C6_0 C 0.6808300463 0.1222854718 -1.3021692678 C3 -0.1201610000 2 H7_0 H 0.6746593983 0.1680301895 -1.3775235250 H 0.1201610000 0 O0_0 O 0.5249881737 0.1334668131 -2.0044784135 O1 -0.3770620000 2 O1_0 O 0.5318514842 0.0865505480 -1.9196789691 O1 -0.3770620000 2 C5_0 C 0.6607421446 0.0944007637 -1.3618332996 C3 -0.1201610000 2 H4_0 H 0.5996481035 0.0708752436 -1.6013641049 H 0.1201610000 0 H6_0 H 0.7144195148 0.1247065011 -1.1448765285 H 0.1201610000 0 H5_0 H 0.6795807710 0.0752475787 -1.2595744469 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1862 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 11.5499173738 _cell_length_b 4.2178128274 _cell_length_c 25.9962238529 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.0042501087 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2194615717 0.4691544801 0.6894849414 S2 -0.0456008000 3 C8_0 C -1.2650161378 0.6531152469 0.6405261174 C3 0.4517458000 2 C11_0 C -1.0685421020 0.4327071909 0.6462572879 C3 0.0995224000 2 N0_0 N -1.3875388504 0.7424676070 0.6534111351 N -0.5066723000 2 C9_0 C -1.1654646843 0.6836503210 0.5916136683 C3 -0.4854364000 2 C1_0 C -0.9748194651 0.2819933665 0.6662121290 C4 -0.1639421000 3 C10_0 C -1.0539953421 0.5550808319 0.5954869496 C3 -0.1193350000 2 C2_0 C -1.4663264386 0.6339522444 0.6280382441 C3 0.4659746000 2 H0_0 H -1.4306462600 0.8612987022 0.6894308418 H 0.3325750000 0 C0_0 C -1.1733337094 0.8281709463 0.5438554038 C2 0.5043514000 1 H1_0 H -1.0113828178 0.0691536120 0.6906953781 H 0.0677642000 0 H2_0 H -0.9436233581 0.4432284145 0.6921306350 H 0.0677642000 0 H3_0 H -0.8941077232 0.2121160452 0.6312541385 H 0.0677642000 0 H8_0 H -0.9666846485 0.5573657850 0.5616444714 H 0.1201610000 0 C3_0 C -1.5935525977 0.7214268236 0.6456495413 C3 -0.3694294000 2 C7_0 C -1.4247514433 0.4262745105 0.5828319937 C3 -0.1393062000 2 N2_0 N -1.1806341805 0.9465950053 0.5043168141 N -0.4826460000 1 N1_0 N -1.6493205456 0.9156513338 0.6927318160 N 0.6580224000 2 C4_0 C -1.6705246992 0.6154883161 0.6172913533 C3 -0.0094750000 2 C6_0 C -1.5026226360 0.3181614978 0.5565668612 C3 -0.1201610000 2 H7_0 H -1.3296399825 0.3462341893 0.5688945987 H 0.1201610000 0 O0_0 O -1.7598666784 0.9914706561 0.7053974596 O1 -0.3770620000 2 O1_0 O -1.5847486906 1.0029392703 0.7209902910 O1 -0.3770620000 2 C5_0 C -1.6265839642 0.4150513175 0.5729348712 C3 -0.1201610000 2 H4_0 H -1.7655264323 0.6963175900 0.6319326458 H 0.1201610000 0 H6_0 H -1.4652801391 0.1551187755 0.5224141224 H 0.1201610000 0 H5_0 H -1.6867904761 0.3320844645 0.5513376863 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1863 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.9791588800 _cell_length_b 6.3310643681 _cell_length_c 18.2999304869 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.4668588419 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3224200988 0.2486762823 0.7458083385 S2 -0.0456008000 3 C8_0 C 0.2888799340 0.2483136303 0.8322586276 C3 0.4517458000 2 C11_0 C 0.1624197580 0.2467666407 0.6921858734 C3 0.0995224000 2 N0_0 N 0.3745433917 0.2493166989 0.9043645755 N -0.5066723000 2 C9_0 C 0.1558107218 0.2468840203 0.8187746319 C3 -0.4854364000 2 C1_0 C 0.1262368412 0.2466886551 0.6068892186 C4 -0.1639421000 3 C10_0 C 0.0860456703 0.2459890182 0.7391190107 C3 -0.1193350000 2 C2_0 C 0.5054294284 0.2493793332 0.9291537686 C3 0.4659746000 2 H0_0 H 0.3374160202 0.2494369765 0.9502369428 H 0.3325750000 0 C0_0 C 0.0963819616 0.2463065668 0.8770817112 C2 0.5043514000 1 H1_0 H 0.2101410126 0.2443765061 0.5864009403 H 0.0677642000 0 H2_0 H 0.0704376222 0.3883458753 0.5832201236 H 0.0677642000 0 H3_0 H 0.0681501217 0.1071956812 0.5833279055 H 0.0677642000 0 H8_0 H -0.0177993820 0.2448064342 0.7184139314 H 0.1201610000 0 C3_0 C 0.5730835767 0.2498029959 1.0096903053 C3 -0.3694294000 2 C7_0 C 0.5807555349 0.2488052724 0.8786018724 C3 -0.1393062000 2 N2_0 N 0.0439106755 0.2458161644 0.9241926709 N -0.4826460000 1 N1_0 N 0.5094422721 0.2504494486 1.0676414495 N 0.6580224000 2 C4_0 C 0.7074115535 0.2493528212 1.0355522195 C3 -0.0094750000 2 C6_0 C 0.7125442554 0.2482608557 0.9055245585 C3 -0.1201610000 2 H7_0 H 0.5354575788 0.2485774377 0.8170583333 H 0.1201610000 0 O0_0 O 0.3883938174 0.2505565408 1.0472797914 O1 -0.3770620000 2 O1_0 O 0.5734220257 0.2507917663 1.1366003329 O1 -0.3770620000 2 C5_0 C 0.7774422712 0.2483618020 0.9843576809 C3 -0.1201610000 2 H4_0 H 0.7530821328 0.2495763445 1.0971734079 H 0.1201610000 0 H6_0 H 0.7669938046 0.2476605740 0.8645452511 H 0.1201610000 0 H5_0 H 0.8811362460 0.2475772492 1.0038779722 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1864 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 29.8952436966 _cell_length_b 39.4097579443 _cell_length_c 4.0139119959 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7235935672 -0.2043035431 -1.1461246662 S2 -0.0456008000 3 C8_0 C -0.6715231665 -0.2127443451 -1.3137779800 C3 0.4517458000 2 C11_0 C -0.7149722995 -0.1607508690 -1.1465805669 C3 0.0995224000 2 N0_0 N -0.6613812619 -0.2459954712 -1.3959665667 N -0.5066723000 2 C9_0 C -0.6477652570 -0.1826240553 -1.3622351654 C3 -0.4854364000 2 C1_0 C -0.7504746365 -0.1367433373 -1.0339928754 C4 -0.1639421000 3 C10_0 C -0.6729582139 -0.1534240442 -1.2625865572 C3 -0.1193350000 2 C2_0 C -0.6224578644 -0.2635613297 -1.3441297734 C3 0.4659746000 2 H0_0 H -0.6857141915 -0.2609694629 -1.5033933381 H 0.3325750000 0 C0_0 C -0.6053667008 -0.1804973762 -1.5159965563 C2 0.5043514000 1 H1_0 H -0.7820024465 -0.1403035371 -1.1699653634 H 0.0677642000 0 H2_0 H -0.7394371934 -0.1105392521 -1.0750127549 H 0.0677642000 0 H3_0 H -0.7584151046 -0.1398814972 -0.7687920259 H 0.0677642000 0 H8_0 H -0.6596638579 -0.1278008214 -1.2797792222 H 0.1201610000 0 C3_0 C -0.6170963098 -0.2974425182 -1.4665410367 C3 -0.3694294000 2 C7_0 C -0.5862562175 -0.2495821081 -1.1644670219 C3 -0.1393062000 2 N2_0 N -0.5704801413 -0.1787506781 -1.6472445023 N -0.4826460000 1 N1_0 N -0.6514046627 -0.3146020386 -1.6495702125 N 0.6580224000 2 C4_0 C -0.5768251442 -0.3152208433 -1.4175813899 C3 -0.0094750000 2 C6_0 C -0.5471064666 -0.2676107054 -1.1189102634 C3 -0.1201610000 2 H7_0 H -0.5894377578 -0.2243637772 -1.0571214549 H 0.1201610000 0 O0_0 O -0.6441902974 -0.3435123494 -1.7616752052 O1 -0.3770620000 2 O1_0 O -0.6886688126 -0.2998534010 -1.6964698344 O1 -0.3770620000 2 C5_0 C -0.5415890203 -0.3005241744 -1.2485970408 C3 -0.1201610000 2 H4_0 H -0.5745757441 -0.3407625076 -1.5184416103 H 0.1201610000 0 H6_0 H -0.5201764938 -0.2559936373 -0.9758734650 H 0.1201610000 0 H5_0 H -0.5099790375 -0.3139240386 -1.2166376926 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1865 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.4970848308 _cell_length_b 20.0587876234 _cell_length_c 8.0413795469 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9538319061 0.3814979659 0.5281447088 S2 -0.0456008000 3 C8_0 C -0.8890910111 0.3967953672 0.3256781380 C3 0.4517458000 2 C11_0 C -1.0485919841 0.3049769348 0.4791384086 C3 0.0995224000 2 N0_0 N -0.8045325869 0.4526867316 0.2674017108 N -0.5066723000 2 C9_0 C -0.9365658214 0.3425255532 0.2241695146 C3 -0.4854364000 2 C1_0 C -1.1394149028 0.2650488376 0.6102254911 C4 -0.1639421000 3 C10_0 C -1.0276742503 0.2912025337 0.3137842203 C3 -0.1193350000 2 C2_0 C -0.7397854385 0.5079658573 0.3474992030 C3 0.4659746000 2 H0_0 H -0.7795034368 0.4550219742 0.1406555231 H 0.3325750000 0 C0_0 C -0.8978632316 0.3391589699 0.0530014603 C2 0.5043514000 1 H1_0 H -1.0688587600 0.2680993169 0.7295932006 H 0.0677642000 0 H2_0 H -1.1477121119 0.2127301509 0.5714470404 H 0.0677642000 0 H3_0 H -1.2759445562 0.2830072645 0.6313779741 H 0.0677642000 0 H8_0 H -1.0767471409 0.2456922463 0.2561033770 H 0.1201610000 0 C3_0 C -0.6494822134 0.5591894472 0.2552911738 C3 -0.3694294000 2 C7_0 C -0.7542726512 0.5179331211 0.5210588018 C3 -0.1393062000 2 N2_0 N -0.8644883792 0.3355986463 -0.0891016415 N -0.4826460000 1 N1_0 N -0.6282187970 0.5568076002 0.0784891371 N 0.6580224000 2 C4_0 C -0.5767725394 0.6149607903 0.3365470376 C3 -0.0094750000 2 C6_0 C -0.6839336395 0.5737689340 0.5981851315 C3 -0.1201610000 2 H7_0 H -0.8184701565 0.4806688192 0.5986691794 H 0.1201610000 0 O0_0 O -0.6924774464 0.5080797574 -0.0021252537 O1 -0.3770620000 2 O1_0 O -0.5488478086 0.6030858268 0.0057062629 O1 -0.3770620000 2 C5_0 C -0.5944816534 0.6228466082 0.5060102859 C3 -0.1201610000 2 H4_0 H -0.5041089209 0.6510027849 0.2620652497 H 0.1201610000 0 H6_0 H -0.6947206549 0.5782617443 0.7328079976 H 0.1201610000 0 H5_0 H -0.5374414923 0.6662854678 0.5671721590 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1866 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.8681931476 _cell_length_b 9.6817294863 _cell_length_c 17.7729951432 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8478334935 0.2971922448 0.6475046837 S2 -0.0456008000 3 C8_0 C -0.7308068129 0.3390732120 0.6712449577 C3 0.4517458000 2 C11_0 C -0.8113898649 0.1824346536 0.5775717197 C3 0.0995224000 2 N0_0 N -0.7016607761 0.4227022981 0.7290627219 N -0.5066723000 2 C9_0 C -0.6658350277 0.2663909459 0.6253730714 C3 -0.4854364000 2 C1_0 C -0.8855587533 0.1105175215 0.5311091188 C4 -0.1639421000 3 C10_0 C -0.7129130115 0.1768210540 0.5729028513 C3 -0.1193350000 2 C2_0 C -0.7534956370 0.5032310722 0.7780802276 C3 0.4659746000 2 H0_0 H -0.6294475503 0.4190341514 0.7434881697 H 0.3325750000 0 C0_0 C -0.5655167049 0.2813989185 0.6345225556 C2 0.5043514000 1 H1_0 H -0.9258463281 0.1834523028 0.4955436038 H 0.0677642000 0 H2_0 H -0.9379631345 0.0538824986 0.5658027896 H 0.0677642000 0 H3_0 H -0.8503857063 0.0362763142 0.4934912008 H 0.0677642000 0 H8_0 H -0.6739913639 0.1103504009 0.5338236368 H 0.1201610000 0 C3_0 C -0.7102885412 0.5521697903 0.8461537641 C3 -0.3694294000 2 C7_0 C -0.8502927330 0.5410400205 0.7651512440 C3 -0.1393062000 2 N2_0 N -0.4828292608 0.2980629384 0.6447410125 N -0.4826460000 1 N1_0 N -0.6139696674 0.5151960726 0.8676854161 N 0.6580224000 2 C4_0 C -0.7619696025 0.6356712187 0.8965385090 C3 -0.0094750000 2 C6_0 C -0.9000380920 0.6242140986 0.8152605033 C3 -0.1201610000 2 H7_0 H -0.8870364999 0.5074077266 0.7143126936 H 0.1201610000 0 O0_0 O -0.5570973133 0.4695772583 0.8177095882 O1 -0.3770620000 2 O1_0 O -0.5888285074 0.5272733789 0.9346046397 O1 -0.3770620000 2 C5_0 C -0.8561868785 0.6728005179 0.8813096070 C3 -0.1201610000 2 H4_0 H -0.7253775402 0.6705391145 0.9472182259 H 0.1201610000 0 H6_0 H -0.9739721017 0.6531490168 0.8016649918 H 0.1201610000 0 H5_0 H -0.8956075110 0.7389681907 0.9201759157 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1867 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.9489394068 _cell_length_b 3.8152050225 _cell_length_c 14.9346440407 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.1977725552 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3381528354 0.0127800510 -0.7956913610 S2 -0.0456008000 3 C8_0 C -0.3473812981 -0.1299769127 -0.6825104080 C3 0.4517458000 2 C11_0 C -0.2973424794 -0.0502730853 -0.8075221967 C3 0.0995224000 2 N0_0 N -0.3773976726 -0.1282067903 -0.6234337760 N -0.5066723000 2 C9_0 C -0.3194940527 -0.2208434360 -0.6552792056 C3 -0.4854364000 2 C1_0 C -0.2739288064 0.0186291896 -0.8969034822 C4 -0.1639421000 3 C10_0 C -0.2912269886 -0.1715732678 -0.7271158158 C3 -0.1193350000 2 C2_0 C -0.4064816783 -0.2177545830 -0.6399287856 C3 0.4659746000 2 H0_0 H -0.3792364901 -0.0671619599 -0.5549199546 H 0.3325750000 0 C0_0 C -0.3203176400 -0.3628837895 -0.5676457693 C2 0.5043514000 1 H1_0 H -0.2715672098 0.2999202445 -0.9124440299 H 0.0677642000 0 H2_0 H -0.2816363350 -0.1072055297 -0.9541365029 H 0.0677642000 0 H3_0 H -0.2502816846 -0.0846313562 -0.8944985224 H 0.0677642000 0 H8_0 H -0.2672561916 -0.2326140108 -0.7195602404 H 0.1201610000 0 C3_0 C -0.4352621697 -0.1869669668 -0.5684666910 C3 -0.3694294000 2 C7_0 C -0.4095930921 -0.3489745322 -0.7257802948 C3 -0.1393062000 2 N2_0 N -0.3213208893 -0.4873285597 -0.4953235900 N -0.4826460000 1 N1_0 N -0.4354322891 -0.0544861167 -0.4784024712 N 0.6580224000 2 C4_0 C -0.4650283243 -0.2840522829 -0.5845553495 C3 -0.0094750000 2 C6_0 C -0.4390918698 -0.4466028034 -0.7398014860 C3 -0.1201610000 2 H7_0 H -0.3883001159 -0.3783014489 -0.7818415023 H 0.1201610000 0 O0_0 O -0.4614884150 -0.0167120551 -0.4208937428 O1 -0.3770620000 2 O1_0 O -0.4091005859 0.0229356974 -0.4588171863 O1 -0.3770620000 2 C5_0 C -0.4671545125 -0.4145108444 -0.6690789175 C3 -0.1201610000 2 H4_0 H -0.4862391389 -0.2523042095 -0.5286135319 H 0.1201610000 0 H6_0 H -0.4403119011 -0.5512437398 -0.8067206081 H 0.1201610000 0 H5_0 H -0.4903920872 -0.4916999770 -0.6797589168 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1868 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.7927229936 _cell_length_b 8.3627374512 _cell_length_c 13.6832464727 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.9963691748 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6670928254 0.2672270938 0.1526595331 S2 -0.0456008000 3 C8_0 C -0.5791562854 0.0963366133 0.1375550820 C3 0.4517458000 2 C11_0 C -0.8021190182 0.1599884060 0.1752605849 C3 0.0995224000 2 N0_0 N -0.4551579772 0.0860580426 0.1167569750 N -0.5066723000 2 C9_0 C -0.6539403143 -0.0396979520 0.1496876978 C3 -0.4854364000 2 C1_0 C -0.9222344645 0.2450612556 0.1997584050 C4 -0.1639421000 3 C10_0 C -0.7799664282 -0.0009987838 0.1709091439 C3 -0.1193350000 2 C2_0 C -0.3650994330 0.1999951230 0.0994850668 C3 0.4659746000 2 H0_0 H -0.4189850090 -0.0281197167 0.1120197443 H 0.3325750000 0 C0_0 C -0.6077624391 -0.1962652883 0.1433323173 C2 0.5043514000 1 H1_0 H -0.9108270557 0.3422771148 0.1421753338 H 0.0677642000 0 H2_0 H -0.9587663344 0.2983921851 0.2808513238 H 0.0677642000 0 H3_0 H -0.9916425317 0.1603749909 0.1963407809 H 0.0677642000 0 H8_0 H -0.8510804444 -0.0910320561 0.1827618365 H 0.1201610000 0 C3_0 C -0.2417686051 0.1536440609 0.0850139624 C3 -0.3694294000 2 C7_0 C -0.3873239465 0.3652696499 0.0962450692 C3 -0.1393062000 2 N2_0 N -0.5678104103 -0.3258209849 0.1379734552 N -0.4826460000 1 N1_0 N -0.2091530083 -0.0090083533 0.0934382886 N 0.6580224000 2 C4_0 C -0.1475693196 0.2686937312 0.0651453182 C3 -0.0094750000 2 C6_0 C -0.2940308441 0.4767881665 0.0782416909 C3 -0.1201610000 2 H7_0 H -0.4785960004 0.4098661327 0.1075356182 H 0.1201610000 0 O0_0 O -0.2825516595 -0.1198913642 0.0932775997 O1 -0.3770620000 2 O1_0 O -0.1094403727 -0.0391306781 0.1009658757 O1 -0.3770620000 2 C5_0 C -0.1728289615 0.4293431088 0.0614197711 C3 -0.1201610000 2 H4_0 H -0.0551852462 0.2258369580 0.0521115749 H 0.1201610000 0 H6_0 H -0.3160009496 0.6031642499 0.0776803694 H 0.1201610000 0 H5_0 H -0.1007851579 0.5189978172 0.0479935833 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1869 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_1 2_1 2' _symmetry_Int_Tables_number 92 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -y+1/2,x+1/2,z+1/4 4 y+1/2,-x+1/2,z+3/4 5 -x+1/2,y+1/2,-z+1/4 6 x+1/2,-y+1/2,-z+3/4 7 y,x,-z 8 -y,-x,-z+1/2 _cell_length_a 5.7837320626 _cell_length_b 5.7837320626 _cell_length_c 71.5866241516 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6744370689 0.1723859745 -0.3303291439 S2 -0.0456008000 3 C8_0 C -0.8992382156 0.3551058397 -0.3243827796 C3 0.4517458000 2 C11_0 C -0.5972658856 0.3386659756 -0.3496161178 C3 0.0995224000 2 N0_0 N -1.0529429360 0.3287793136 -0.3100009191 N -0.5066723000 2 C9_0 C -0.9115121221 0.5403068003 -0.3370546633 C3 -0.4854364000 2 C1_0 C -0.4016750977 0.2691054470 -0.3619496153 C4 -0.1639421000 3 C10_0 C -0.7378406378 0.5277487507 -0.3512182080 C3 -0.1193350000 2 C2_0 C -1.0728609839 0.1653756565 -0.2962674919 C3 0.4659746000 2 H0_0 H -1.1859491454 0.4488062850 -0.3091945869 H 0.3325750000 0 C0_0 C -1.0849810422 0.7106123918 -0.3360915891 C2 0.5043514000 1 H1_0 H -0.3924077445 0.3874895474 -0.3738909171 H 0.0677642000 0 H2_0 H -0.4242396055 0.0927429371 -0.3673233309 H 0.0677642000 0 H3_0 H -0.2350690530 0.2725121633 -0.3545900319 H 0.0677642000 0 H8_0 H -0.7179359263 0.6568680651 -0.3621581881 H 0.1201610000 0 C3_0 C -1.2623484761 0.1755570458 -0.2833217159 C3 -0.3694294000 2 C7_0 C -0.9137333415 -0.0176153331 -0.2938317956 C3 -0.1393062000 2 N2_0 N -1.2332557564 0.8483049759 -0.3352640195 N -0.4826460000 1 N1_0 N -1.4334298100 0.3549264917 -0.2837531412 N 0.6580224000 2 C4_0 C -1.2884178363 0.0057242931 -0.2694378830 C3 -0.0094750000 2 C6_0 C -0.9414079778 -0.1815117565 -0.2799295865 C3 -0.1201610000 2 H7_0 H -0.7642764060 -0.0325909291 -0.3029649227 H 0.1201610000 0 O0_0 O -1.5883947706 0.3578277609 -0.2715948770 O1 -0.3770620000 2 O1_0 O -1.4260131589 0.5072595774 -0.2964715081 O1 -0.3770620000 2 C5_0 C -1.1309913066 -0.1719480669 -0.2676905055 C3 -0.1201610000 2 H4_0 H -1.4365131334 0.0181122466 -0.2601715811 H 0.1201610000 0 H6_0 H -0.8134452511 -0.3192071004 -0.2786438656 H 0.1201610000 0 H5_0 H -1.1560555794 -0.3006367668 -0.2567917005 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1870 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.8607812324 _cell_length_b 8.0629873316 _cell_length_c 11.5874200857 _cell_angle_alpha 76.0821255927 _cell_angle_beta 84.8227259075 _cell_angle_gamma 73.0949645100 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2154798629 0.8027554645 0.5400751909 S2 -0.0456008000 3 C8_0 C 0.4146153781 0.6558141167 0.6256259748 C3 0.4517458000 2 C11_0 C 0.3743582294 0.8542340147 0.4203935835 C3 0.0995224000 2 N0_0 N 0.3863456092 0.5492363105 0.7357407507 N -0.5066723000 2 C9_0 C 0.5979837431 0.6473382544 0.5618458416 C3 -0.4854364000 2 C1_0 C 0.2888347990 0.9851449947 0.3095784334 C4 -0.1639421000 3 C10_0 C 0.5736790798 0.7601803056 0.4449342422 C3 -0.1193350000 2 C2_0 C 0.3159656095 0.6064071886 0.8377153943 C3 0.4659746000 2 H0_0 H 0.4012327458 0.4162161264 0.7435393829 H 0.3325750000 0 C0_0 C 0.7864819443 0.5389315698 0.6117825078 C2 0.5043514000 1 H1_0 H 0.2435928267 1.1224839404 0.3216853096 H 0.0677642000 0 H2_0 H 0.1531832733 0.9604989732 0.2812399083 H 0.0677642000 0 H3_0 H 0.4017916133 0.9765104237 0.2365806474 H 0.0677642000 0 H8_0 H 0.7008903118 0.7678820712 0.3824367015 H 0.1201610000 0 C3_0 C 0.2741482486 0.4876197239 0.9438652458 C3 -0.3694294000 2 C7_0 C 0.2906811219 0.7842165874 0.8442748774 C3 -0.1393062000 2 N2_0 N 0.9412828964 0.4513081384 0.6551891713 N -0.4826460000 1 N1_0 N 0.2954422246 0.3038337203 0.9488761958 N 0.6580224000 2 C4_0 C 0.2128645109 0.5468255264 1.0496140186 C3 -0.0094750000 2 C6_0 C 0.2312023847 0.8399547104 0.9491482003 C3 -0.1201610000 2 H7_0 H 0.3252750213 0.8766052664 0.7652062014 H 0.1201610000 0 O0_0 O 0.3532566063 0.2434928401 0.8563690568 O1 -0.3770620000 2 O1_0 O 0.2552803836 0.2072906327 1.0436667886 O1 -0.3770620000 2 C5_0 C 0.1913697608 0.7210688541 1.0529572888 C3 -0.1201610000 2 H4_0 H 0.1834942289 0.4513189278 1.1280853221 H 0.1201610000 0 H6_0 H 0.2206477553 0.9764948067 0.9516761064 H 0.1201610000 0 H5_0 H 0.1444231302 0.7646090286 1.1355951370 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1871 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 60.5227918022 _cell_length_b 15.4977505951 _cell_length_c 5.2312215522 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0439973579 -0.1876307811 -0.1077226116 S2 -0.0456008000 3 C8_0 C -0.0477928313 -0.2976257167 -0.0763306782 C3 0.4517458000 2 C11_0 C -0.0257984915 -0.1831372118 0.1492899482 C3 0.0995224000 2 N0_0 N -0.0609545706 -0.3498720302 -0.2230153446 N -0.5066723000 2 C9_0 C -0.0350122747 -0.3294646994 0.1270282563 C3 -0.4854364000 2 C1_0 C -0.0156828044 -0.0999357419 0.2305767434 C4 -0.1639421000 3 C10_0 C -0.0227195431 -0.2633397760 0.2529774590 C3 -0.1193350000 2 C2_0 C -0.0755029072 -0.3324033720 -0.4162187390 C3 0.4659746000 2 H0_0 H -0.0607869545 -0.4152211401 -0.1804702927 H 0.3325750000 0 C0_0 C -0.0349960425 -0.4168831307 0.1992061354 C2 0.5043514000 1 H1_0 H -0.0283047489 -0.0508129554 0.2683380536 H 0.0677642000 0 H2_0 H -0.0045548854 -0.0738226466 0.0836934043 H 0.0677642000 0 H3_0 H -0.0062528841 -0.1101121328 0.4069597417 H 0.0677642000 0 H8_0 H -0.0119459351 -0.2751761772 0.4157523029 H 0.1201610000 0 C3_0 C -0.0863257087 -0.4020027429 -0.5474685648 C3 -0.3694294000 2 C7_0 C -0.0804221475 -0.2478394325 -0.5003193360 C3 -0.1393062000 2 N2_0 N -0.0352824415 -0.4898742152 0.2576470102 N -0.4826460000 1 N1_0 N -0.0835294012 -0.4910389181 -0.4761989533 N 0.6580224000 2 C4_0 C -0.1003466177 -0.3854689231 -0.7557845174 C3 -0.0094750000 2 C6_0 C -0.0944380614 -0.2330591912 -0.7048674803 C3 -0.1201610000 2 H7_0 H -0.0731637216 -0.1924068409 -0.4045568286 H 0.1201610000 0 O0_0 O -0.0921258783 -0.5484433966 -0.6098908811 O1 -0.3770620000 2 O1_0 O -0.0726573239 -0.5092346510 -0.2760741252 O1 -0.3770620000 2 C5_0 C -0.1044386086 -0.3020093524 -0.8354359999 C3 -0.1201610000 2 H4_0 H -0.1076665162 -0.4405732197 -0.8525280714 H 0.1201610000 0 H6_0 H -0.0972970027 -0.1667767530 -0.7664941362 H 0.1201610000 0 H5_0 H -0.1153418025 -0.2904183443 -0.9970851547 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1872 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 11.8647471057 _cell_length_b 8.2727471635 _cell_length_c 13.7979132695 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.3479023041 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2195164007 0.8310267687 0.7258890529 S2 -0.0456008000 3 C8_0 C -1.2655769489 0.6310313022 0.7417136352 C3 0.4517458000 2 C11_0 C -1.0630040129 0.7843118720 0.6401370545 C3 0.0995224000 2 N0_0 N -1.3841891931 0.5703528650 0.8035939852 N -0.5066723000 2 C9_0 C -1.1617657389 0.5315780749 0.6803401080 C3 -0.4854364000 2 C1_0 C -0.9647990077 0.9133604869 0.5999176793 C4 -0.1639421000 3 C10_0 C -1.0478792048 0.6210847816 0.6233121020 C3 -0.1193350000 2 C2_0 C -1.4943952308 0.6432325670 0.8744125270 C3 0.4659746000 2 H0_0 H -1.3939291479 0.4455180420 0.8055535093 H 0.3325750000 0 C0_0 C -1.1711425479 0.3620601026 0.6782228367 C2 0.5043514000 1 H1_0 H -0.9191140879 0.9246363242 0.6536076790 H 0.0677642000 0 H2_0 H -1.0052515949 1.0311050343 0.5967239742 H 0.0677642000 0 H3_0 H -0.8910020495 0.8821974728 0.5189241528 H 0.0677642000 0 H8_0 H -0.9576309619 0.5652296123 0.5718978213 H 0.1201610000 0 C3_0 C -1.6009059091 0.5463232878 0.9427166671 C3 -0.3694294000 2 C7_0 C -1.5100054142 0.8127767017 0.8856141217 C3 -0.1393062000 2 N2_0 N -1.1807187981 0.2210982505 0.6779923277 N -0.4826460000 1 N1_0 N -1.6000162987 0.3726874224 0.9384240134 N 0.6580224000 2 C4_0 C -1.7122270184 0.6189183251 1.0196896686 C3 -0.0094750000 2 C6_0 C -1.6210960530 0.8818110259 0.9611864393 C3 -0.1201610000 2 H7_0 H -1.4341308999 0.8926579267 0.8336876589 H 0.1201610000 0 O0_0 O -1.5033683663 0.3002407441 0.8691681057 O1 -0.3770620000 2 O1_0 O -1.6945095906 0.2965656486 1.0034311295 O1 -0.3770620000 2 C5_0 C -1.7227357420 0.7847705678 1.0299294585 C3 -0.1201610000 2 H4_0 H -1.7885161256 0.5394174716 1.0713986202 H 0.1201610000 0 H6_0 H -1.6287082342 1.0132708544 0.9663761375 H 0.1201610000 0 H5_0 H -1.8088203205 0.8389244884 1.0909707636 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1873 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 11.4367315657 _cell_length_b 14.0066640843 _cell_length_c 15.3161421306 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0250590117 -0.6458410153 0.1630245045 S2 -0.0456008000 3 C8_0 C -0.0408152537 -0.6326980321 0.2745994276 C3 0.4517458000 2 C11_0 C 0.1029352912 -0.7120083751 0.1731512553 C3 0.0995224000 2 N0_0 N -0.1288587376 -0.5863838076 0.3183684346 N -0.5066723000 2 C9_0 C 0.0520230291 -0.6783642032 0.3179262111 C3 -0.4854364000 2 C1_0 C 0.1647115634 -0.7476842184 0.0940417447 C4 -0.1639421000 3 C10_0 C 0.1322553264 -0.7229077868 0.2591655610 C3 -0.1193350000 2 C2_0 C -0.2197120986 -0.5301257382 0.2904120666 C3 0.4659746000 2 H0_0 H -0.1269777014 -0.5899293840 0.3861009611 H 0.3325750000 0 C0_0 C 0.0654911223 -0.6765899400 0.4093600058 C2 0.5043514000 1 H1_0 H 0.2554196194 -0.7656200326 0.1104286524 H 0.0677642000 0 H2_0 H 0.1666683629 -0.6935227920 0.0422715844 H 0.0677642000 0 H3_0 H 0.1222819757 -0.8117573604 0.0675321564 H 0.0677642000 0 H8_0 H 0.2105795849 -0.7599822844 0.2809117348 H 0.1201610000 0 C3_0 C -0.2962073330 -0.4863549525 0.3531115648 C3 -0.3694294000 2 C7_0 C -0.2433983729 -0.5116486188 0.2015469842 C3 -0.1393062000 2 N2_0 N 0.0763608850 -0.6737201158 0.4854185552 N -0.4826460000 1 N1_0 N -0.2863609939 -0.5031008283 0.4452752179 N 0.6580224000 2 C4_0 C -0.3860203654 -0.4244307100 0.3262113860 C3 -0.0094750000 2 C6_0 C -0.3336300872 -0.4517335915 0.1764313854 C3 -0.1201610000 2 H7_0 H -0.1894605251 -0.5427500657 0.1505187715 H 0.1201610000 0 O0_0 O -0.2035958467 -0.5549760798 0.4737637735 O1 -0.3770620000 2 O1_0 O -0.3593748913 -0.4672004372 0.4958144316 O1 -0.3770620000 2 C5_0 C -0.4045434570 -0.4064028634 0.2386908430 C3 -0.1201610000 2 H4_0 H -0.4404931652 -0.3925626979 0.3766329823 H 0.1201610000 0 H6_0 H -0.3485353610 -0.4390816545 0.1071149510 H 0.1201610000 0 H5_0 H -0.4749179474 -0.3591062047 0.2183047931 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1874 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3770248876 _cell_length_b 11.0334155059 _cell_length_c 15.1760568617 _cell_angle_alpha 82.3186264489 _cell_angle_beta 83.3214491622 _cell_angle_gamma 79.4251819826 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0134262385 0.7735112047 0.9126086786 S2 -0.0456008000 3 C8_0 C 0.1179230643 0.6452490816 0.9660746033 C3 0.4517458000 2 C11_0 C -0.0998099645 0.8347566818 1.0114914225 C3 0.0995224000 2 N0_0 N 0.2301823217 0.5502053677 0.9266254966 N -0.5066723000 2 C9_0 C 0.0916355394 0.6497173440 1.0588951507 C3 -0.4854364000 2 C1_0 C -0.2325902051 0.9544221574 1.0104279564 C4 -0.1639421000 3 C10_0 C -0.0316867262 0.7584434939 1.0831292612 C3 -0.1193350000 2 C2_0 C 0.2744406163 0.5317918469 0.8386019827 C3 0.4659746000 2 H0_0 H 0.2915752846 0.4756354908 0.9684101685 H 0.3325750000 0 C0_0 C 0.1764941127 0.5553789291 1.1203194436 C2 0.5043514000 1 H1_0 H -0.3763037050 0.9374499599 1.0208858470 H 0.0677642000 0 H2_0 H -0.2165698715 1.0150087393 0.9475278748 H 0.0677642000 0 H3_0 H -0.2109972208 1.0047815708 1.0649360782 H 0.0677642000 0 H8_0 H -0.0675359953 0.7790243554 1.1516987631 H 0.1201610000 0 C3_0 C 0.3749416162 0.4145354905 0.8152908449 C3 -0.3694294000 2 C7_0 C 0.2277563213 0.6241156704 0.7671022864 C3 -0.1393062000 2 N2_0 N 0.2458766413 0.4761940811 1.1714493692 N -0.4826460000 1 N1_0 N 0.4480376492 0.3171394551 0.8804771172 N 0.6580224000 2 C4_0 C 0.4122571033 0.3920773082 0.7254299555 C3 -0.0094750000 2 C6_0 C 0.2735156564 0.6015559666 0.6790559785 C3 -0.1201610000 2 H7_0 H 0.1607469517 0.7171793501 0.7799954885 H 0.1201610000 0 O0_0 O 0.5309012487 0.2160783045 0.8558538157 O1 -0.3770620000 2 O1_0 O 0.4297972992 0.3352155407 0.9620089278 O1 -0.3770620000 2 C5_0 C 0.3621484113 0.4839436556 0.6572941177 C3 -0.1201610000 2 H4_0 H 0.4872832031 0.3014846007 0.7111698298 H 0.1201610000 0 H6_0 H 0.2430780393 0.6775088630 0.6263409565 H 0.1201610000 0 H5_0 H 0.3968275063 0.4652682344 0.5881017653 H 0.1201610000 0 H3_1 H -0.4484923188 0.8720927307 0.8875663226 H 0.0677642000 0 C1_1 C -0.4890478169 0.8276438327 0.8341103316 C4 -0.1639421000 3 C11_1 C -0.4306839518 0.8894526030 0.7443705096 C3 0.0995224000 2 H1_1 H -0.4273818144 0.7291578662 0.8429182264 H 0.0677642000 0 H2_1 H -0.6405448494 0.8351616632 0.8432724581 H 0.0677642000 0 S0_1 S -0.2924269690 0.8030402518 0.6664497964 S2 -0.0456008000 3 C10_1 C -0.4735529153 1.0113278851 0.7099121070 C3 -0.1193350000 2 C8_1 C -0.2897401331 0.9296644465 0.5864671852 C3 0.4517458000 2 C9_1 C -0.3966241389 1.0358514167 0.6199278069 C3 -0.4854364000 2 H8_1 H -0.5564436901 1.0825420610 0.7477531238 H 0.1201610000 0 N0_1 N -0.2013057959 0.9328651049 0.5016295079 N -0.5066723000 2 C0_1 C -0.4274425638 1.1519104691 0.5674508321 C2 0.5043514000 1 C2_1 C -0.0929164549 0.8425256156 0.4561388819 C3 0.4659746000 2 H0_1 H -0.2197733979 1.0175326511 0.4621167460 H 0.3325750000 0 N2_1 N -0.4545684787 1.2472630342 0.5225217845 N -0.4826460000 1 C3_1 C -0.0352658202 0.8685848306 0.3629466394 C3 -0.3694294000 2 C7_1 C -0.0314659250 0.7210101123 0.4963214548 C3 -0.1393062000 2 N1_1 N -0.0846651959 0.9881349506 0.3138372812 N 0.6580224000 2 C4_1 C 0.0734966818 0.7762187265 0.3148408457 C3 -0.0094750000 2 C6_1 C 0.0775193813 0.6322983924 0.4478081665 C3 -0.1201610000 2 H7_1 H -0.0660954457 0.6970786650 0.5673533178 H 0.1201610000 0 O0_1 O -0.1576310626 1.0797771134 0.3556637067 O1 -0.3770620000 2 O1_1 O -0.0554484916 0.9995586899 0.2307966095 O1 -0.3770620000 2 C5_1 C 0.1282652743 0.6580158883 0.3560956947 C3 -0.1201610000 2 H4_1 H 0.1181045521 0.8023739996 0.2451388779 H 0.1201610000 0 H6_1 H 0.1278574585 0.5413747517 0.4822702957 H 0.1201610000 0 H5_1 H 0.2127762073 0.5871091101 0.3184853687 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1875 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.5358975280 _cell_length_b 8.6603812470 _cell_length_c 21.3827086676 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.9469855381 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1082799266 0.3430743741 0.4212409126 S2 -0.0456008000 3 C8_0 C -0.1423018670 0.1532467404 0.4112812551 C3 0.4517458000 2 C11_0 C -0.1221907155 0.3936812993 0.3444401827 C3 0.0995224000 2 N0_0 N -0.1428717324 0.0349670059 0.4539437445 N -0.5066723000 2 C9_0 C -0.1651633683 0.1322816710 0.3500387655 C3 -0.4854364000 2 C1_0 C -0.1047397506 0.5550675088 0.3213163331 C4 -0.1639421000 3 C10_0 C -0.1529105639 0.2698785563 0.3128117266 C3 -0.1193350000 2 C2_0 C -0.1287977280 0.0325016527 0.5160205698 C3 0.4659746000 2 H0_0 H -0.1523278322 -0.0757185182 0.4374196375 H 0.3325750000 0 C0_0 C -0.1995475124 -0.0073415272 0.3275996264 C2 0.5043514000 1 H1_0 H -0.0266202785 0.5911648871 0.3204158657 H 0.0677642000 0 H2_0 H -0.1523441249 0.6377962539 0.3509277385 H 0.0677642000 0 H3_0 H -0.1223012754 0.5636608229 0.2730781532 H 0.0677642000 0 H8_0 H -0.1705875314 0.2775277166 0.2649525432 H 0.1201610000 0 C3_0 C -0.1258264895 -0.1118473787 0.5487809796 C3 -0.3694294000 2 C7_0 C -0.1171711330 0.1679167715 0.5511145329 C3 -0.1393062000 2 N2_0 N -0.2292165562 -0.1209965587 0.3072959472 N -0.4826460000 1 N1_0 N -0.1341701874 -0.2583420601 0.5187615747 N 0.6580224000 2 C4_0 C -0.1137809700 -0.1157054764 0.6129010505 C3 -0.0094750000 2 C6_0 C -0.1040030971 0.1608288083 0.6139612022 C3 -0.1201610000 2 H7_0 H -0.1205890758 0.2809575256 0.5293908994 H 0.1201610000 0 O0_0 O -0.1451048215 -0.2618458431 0.4608107437 O1 -0.3770620000 2 O1_0 O -0.1299767454 -0.3793124228 0.5495116292 O1 -0.3770620000 2 C5_0 C -0.1023619079 0.0190901165 0.6455361283 C3 -0.1201610000 2 H4_0 H -0.1150190625 -0.2279998788 0.6357028250 H 0.1201610000 0 H6_0 H -0.0964054104 0.2685798367 0.6391147121 H 0.1201610000 0 H5_0 H -0.0938418561 0.0154946917 0.6952781086 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1876 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2151744985 _cell_length_b 10.9271790129 _cell_length_c 13.7621239964 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.6339871175 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6479662066 0.7575516769 0.5000617531 S2 -0.0456008000 3 C8_0 C -0.8577600522 0.7879680050 0.5254974525 C3 0.4517458000 2 C11_0 C -0.6712598951 0.6290193481 0.4295966204 C3 0.0995224000 2 N0_0 N -0.9383265140 0.8829415988 0.5803698375 N -0.5066723000 2 C9_0 C -0.9434251234 0.6985141779 0.4818507570 C3 -0.4854364000 2 C1_0 C -0.5225981092 0.5586180898 0.3795789727 C4 -0.1639421000 3 C10_0 C -0.8352934376 0.6095015088 0.4273499824 C3 -0.1193350000 2 C2_0 C -0.8823449006 0.9768794177 0.6310630307 C3 0.4659746000 2 H0_0 H -1.0662217757 0.8875277756 0.5864793168 H 0.3325750000 0 C0_0 C -1.1175853578 0.7006167291 0.4940903203 C2 0.5043514000 1 H1_0 H -0.4163973093 0.5735009041 0.4154487912 H 0.0677642000 0 H2_0 H -0.4847669050 0.5861435617 0.3014834887 H 0.0677642000 0 H3_0 H -0.5509201162 0.4604205071 0.3812869066 H 0.0677642000 0 H8_0 H -0.8786487217 0.5337586049 0.3878769842 H 0.1201610000 0 C3_0 C -0.9977328434 1.0640302012 0.6839433776 C3 -0.3694294000 2 C7_0 C -0.7131567031 0.9940316075 0.6350424850 C3 -0.1393062000 2 N2_0 N -1.2626676120 0.7069248610 0.5077024322 N -0.4826460000 1 N1_0 N -1.1729971790 1.0584297181 0.6868054063 N 0.6580224000 2 C4_0 C -0.9422836627 1.1615335792 0.7357038850 C3 -0.0094750000 2 C6_0 C -0.6616096789 1.0903797629 0.6868056076 C3 -0.1201610000 2 H7_0 H -0.6199126287 0.9307403564 0.5968980709 H 0.1201610000 0 O0_0 O -1.2309886487 0.9725760127 0.6410848950 O1 -0.3770620000 2 O1_0 O -1.2658860061 1.1375747641 0.7336895099 O1 -0.3770620000 2 C5_0 C -0.7760849550 1.1753182043 0.7376490897 C3 -0.1201610000 2 H4_0 H -1.0354826227 1.2252091084 0.7730990735 H 0.1201610000 0 H6_0 H -0.5299277877 1.0995544338 0.6880639371 H 0.1201610000 0 H5_0 H -0.7341544906 1.2508984938 0.7780147103 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1877 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.1966766302 _cell_length_b 12.5195555012 _cell_length_c 13.3676995511 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2759245419 0.4672335105 0.0440830155 S2 -0.0456008000 3 C8_0 C 0.3429603531 0.3665860003 -0.0369011595 C3 0.4517458000 2 C11_0 C 0.2877161926 0.5646130702 -0.0484480378 C3 0.0995224000 2 N0_0 N 0.3536206214 0.2597347145 -0.0136663044 N -0.5066723000 2 C9_0 C 0.3687118979 0.4079758448 -0.1332095326 C3 -0.4854364000 2 C1_0 C 0.2488153288 0.6781491442 -0.0222557051 C4 -0.1639421000 3 C10_0 C 0.3379923779 0.5207981017 -0.1382824523 C3 -0.1193350000 2 C2_0 C 0.3782764548 0.2124155694 0.0779204493 C3 0.4659746000 2 H0_0 H 0.3277516017 0.2045893857 -0.0694796599 H 0.3325750000 0 C0_0 C 0.4172884418 0.3411476062 -0.2141529664 C2 0.5043514000 1 H1_0 H 0.3133457831 0.7008605259 0.0489848745 H 0.0677642000 0 H2_0 H 0.0991021795 0.6925834170 -0.0128666508 H 0.0677642000 0 H3_0 H 0.3030209864 0.7306309378 -0.0810241482 H 0.0677642000 0 H8_0 H 0.3591171954 0.5680125485 -0.2056457348 H 0.1201610000 0 C3_0 C 0.3466104049 0.1005622629 0.0919825112 C3 -0.3694294000 2 C7_0 C 0.4392306276 0.2708744505 0.1621150073 C3 -0.1393062000 2 N2_0 N 0.4556088347 0.2820713390 -0.2789005811 N -0.4826460000 1 N1_0 N 0.2948013434 0.0311383674 0.0110397816 N 0.6580224000 2 C4_0 C 0.3620231395 0.0541529207 0.1874299491 C3 -0.0094750000 2 C6_0 C 0.4577753038 0.2230710046 0.2547855330 C3 -0.1201610000 2 H7_0 H 0.4777156486 0.3542921172 0.1528130261 H 0.1201610000 0 O0_0 O 0.2798904270 0.0698844245 -0.0763924453 O1 -0.3770620000 2 O1_0 O 0.2659988921 -0.0652355769 0.0278068441 O1 -0.3770620000 2 C5_0 C 0.4142204305 0.1147387854 0.2689748494 C3 -0.1201610000 2 H4_0 H 0.3285016863 -0.0302131806 0.1946959378 H 0.1201610000 0 H6_0 H 0.5076754221 0.2710796554 0.3172266027 H 0.1201610000 0 H5_0 H 0.4191853338 0.0787852792 0.3429882253 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1878 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4039689286 _cell_length_b 7.0503639550 _cell_length_c 16.1842770803 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.3044710118 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3420396831 0.8104886742 0.5806182328 S2 -0.0456008000 3 C8_0 C -1.3016423351 0.8235956584 0.6726909406 C3 0.4517458000 2 C11_0 C -1.5018186525 0.8665463030 0.6447416157 C3 0.0995224000 2 N0_0 N -1.1865106993 0.7777378004 0.6754753811 N -0.5066723000 2 C9_0 C -1.4100184498 0.8702255077 0.7506353428 C3 -0.4854364000 2 C1_0 C -1.5962427547 0.8813618704 0.6028003536 C4 -0.1639421000 3 C10_0 C -1.5221156065 0.8931772064 0.7331785400 C3 -0.1193350000 2 C2_0 C -1.0674983257 0.7461210126 0.6089235914 C3 0.4659746000 2 H0_0 H -1.1852271518 0.7653168396 0.7390217039 H 0.3325750000 0 C0_0 C -1.4060972223 0.8802850590 0.8363756546 C2 0.5043514000 1 H1_0 H -1.5740091234 0.7814953826 0.5465466616 H 0.0677642000 0 H2_0 H -1.5990335261 1.0253908799 0.5776679278 H 0.0677642000 0 H3_0 H -1.6923616831 0.8487449130 0.6537101500 H 0.0677642000 0 H8_0 H -1.6154525961 0.9285409932 0.7850529183 H 0.1201610000 0 C3_0 C -0.9636507002 0.6900239720 0.6323531621 C3 -0.3694294000 2 C7_0 C -1.0393375782 0.7681117608 0.5160960488 C3 -0.1393062000 2 N2_0 N -1.3994616471 0.8834862391 0.9067629073 N -0.4826460000 1 N1_0 N -0.9769549207 0.6716824589 0.7236892160 N 0.6580224000 2 C4_0 C -0.8415517419 0.6529846755 0.5649978927 C3 -0.0094750000 2 C6_0 C -0.9176155703 0.7364578079 0.4509230093 C3 -0.1201610000 2 H7_0 H -1.1133670148 0.8156269185 0.4945592258 H 0.1201610000 0 O0_0 O -1.0861093439 0.6939585143 0.7880215345 O1 -0.3770620000 2 O1_0 O -0.8802982164 0.6352728687 0.7389794104 O1 -0.3770620000 2 C5_0 C -0.8179727327 0.6772249487 0.4750758587 C3 -0.1201610000 2 H4_0 H -0.7671536841 0.6027245374 0.5855128650 H 0.1201610000 0 H6_0 H -0.9005100023 0.7600870151 0.3803502700 H 0.1201610000 0 H5_0 H -0.7222640440 0.6504720988 0.4240462057 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1879 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_1 2_1 2' _symmetry_Int_Tables_number 92 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -y+1/2,x+1/2,z+1/4 4 y+1/2,-x+1/2,z+3/4 5 -x+1/2,y+1/2,-z+1/4 6 x+1/2,-y+1/2,-z+3/4 7 y,x,-z 8 -y,-x,-z+1/2 _cell_length_a 7.9202372913 _cell_length_b 7.9202372913 _cell_length_c 37.9997778259 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2592179990 0.9594637123 -0.7160556699 S2 -0.0456008000 3 C8_0 C -0.0556960957 0.9905515669 -0.7008892121 C3 0.4517458000 2 C11_0 C -0.2139137375 0.7603801046 -0.7327279456 C3 0.0995224000 2 N0_0 N 0.0056901416 1.1322672909 -0.6846359335 N -0.5066723000 2 C9_0 C 0.0426865097 0.8472101655 -0.7081911533 C3 -0.4854364000 2 C1_0 C -0.3482651380 0.6581402838 -0.7499598781 C4 -0.1639421000 3 C10_0 C -0.0494081724 0.7189626816 -0.7263913368 C3 -0.1193350000 2 C2_0 C -0.0727872581 1.2758955330 -0.6727190476 C3 0.4659746000 2 H0_0 H 0.1336355005 1.1340855717 -0.6789418197 H 0.3325750000 0 C0_0 C 0.2141678714 0.8300235716 -0.6990974649 C2 0.5043514000 1 H1_0 H -0.3916521443 0.7146262102 -0.7747981636 H 0.0677642000 0 H2_0 H -0.4584507299 0.6448013750 -0.7326374694 H 0.0677642000 0 H3_0 H -0.2986329838 0.5321316349 -0.7560113845 H 0.0677642000 0 H8_0 H 0.0064053243 0.5993570885 -0.7343000770 H 0.1201610000 0 C3_0 C 0.0220415423 1.4034523038 -0.6544839466 C3 -0.3694294000 2 C7_0 C -0.2475265760 1.3066795218 -0.6767455187 C3 -0.1393062000 2 N2_0 N 0.3570488326 0.8115261416 -0.6920392179 N -0.4826460000 1 N1_0 N 0.2003878603 1.3912118399 -0.6487477519 N 0.6580224000 2 C4_0 C -0.0578093484 1.5480138170 -0.6410051721 C3 -0.0094750000 2 C6_0 C -0.3229869553 1.4516409282 -0.6637969445 C3 -0.1201610000 2 H7_0 H -0.3275230560 1.2133142649 -0.6894115685 H 0.1201610000 0 O0_0 O 0.2743294220 1.5027725190 -0.6314759458 O1 -0.3770620000 2 O1_0 O 0.2809195669 1.2672140576 -0.6617354547 O1 -0.3770620000 2 C5_0 C -0.2284746195 1.5738511050 -0.6457825673 C3 -0.1201610000 2 H4_0 H 0.0181818313 1.6383486877 -0.6264827164 H 0.1201610000 0 H6_0 H -0.4585051476 1.4684577528 -0.6670722148 H 0.1201610000 0 H5_0 H -0.2870393375 1.6878520775 -0.6355377750 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1880 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2006495565 _cell_length_b 6.5830560650 _cell_length_c 22.9181244793 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.0416926190 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1358133356 0.3142896123 0.3013376173 S2 -0.0456008000 3 C8_0 C -0.3478590543 0.3151503932 0.2768680141 C3 0.4517458000 2 C11_0 C -0.1526373893 0.3185267164 0.3757151515 C3 0.0995224000 2 N0_0 N -0.4332576979 0.3135151161 0.2191998699 N -0.5066723000 2 C9_0 C -0.4290796431 0.3177894132 0.3255902142 C3 -0.4854364000 2 C1_0 C -0.0003705008 0.3214550516 0.4234823772 C4 -0.1639421000 3 C10_0 C -0.3160225612 0.3203899884 0.3812627526 C3 -0.1193350000 2 C2_0 C -0.3813164556 0.3147625400 0.1660188473 C3 0.4659746000 2 H0_0 H -0.5620203571 0.3134689051 0.2129470690 H 0.3325750000 0 C0_0 C -0.6032606425 0.3175482247 0.3186761544 C2 0.5043514000 1 H1_0 H 0.0010367517 0.4579129506 0.4512066094 H 0.0677642000 0 H2_0 H 0.1130727745 0.3216731725 0.4048131786 H 0.0677642000 0 H3_0 H 0.0035784482 0.1880039699 0.4525248379 H 0.0677642000 0 H8_0 H -0.3567611162 0.3258651159 0.4237167011 H 0.1201610000 0 C3_0 C -0.5013341904 0.3147486583 0.1114141569 C3 -0.3694294000 2 C7_0 C -0.2120137502 0.3166213321 0.1612351378 C3 -0.1393062000 2 N2_0 N -0.7485552338 0.3169916723 0.3116503590 N -0.4826460000 1 N1_0 N -0.6768860711 0.3160699426 0.1096688621 N 0.6580224000 2 C4_0 C -0.4499514435 0.3164275856 0.0562192408 C3 -0.0094750000 2 C6_0 C -0.1642304631 0.3206275888 0.1067259440 C3 -0.1201610000 2 H7_0 H -0.1155881471 0.3160542190 0.2010202440 H 0.1201610000 0 O0_0 O -0.7309392802 0.3154555583 0.1579346853 O1 -0.3770620000 2 O1_0 O -0.7743111365 0.3185972395 0.0605337385 O1 -0.3770620000 2 C5_0 C -0.2833137809 0.3210815822 0.0535461731 C3 -0.1201610000 2 H4_0 H -0.5462762041 0.3161560218 0.0163049612 H 0.1201610000 0 H6_0 H -0.0320583006 0.3233202945 0.1054435200 H 0.1201610000 0 H5_0 H -0.2441601703 0.3281676850 0.0107978108 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1881 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.6631622477 _cell_length_b 8.3481242097 _cell_length_c 22.5171928464 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.9715695234 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8583304223 -0.3156276453 0.2770914709 S2 -0.0456008000 3 C8_0 C -0.8766058755 -0.1454413671 0.3223206645 C3 0.4517458000 2 C11_0 C -0.8596634029 -0.2099316659 0.2108659574 C3 0.0995224000 2 N0_0 N -0.8816337728 -0.1372271108 0.3838558700 N -0.5066723000 2 C9_0 C -0.8842642940 -0.0108405925 0.2862578751 C3 -0.4854364000 2 C1_0 C -0.8482173735 -0.2971034722 0.1516851947 C4 -0.1639421000 3 C10_0 C -0.8734884739 -0.0500340539 0.2230397255 C3 -0.1193350000 2 C2_0 C -0.8771863206 -0.2538679920 0.4260523886 C3 0.4659746000 2 H0_0 H -0.8897479436 -0.0246111801 0.4037724138 H 0.3325750000 0 C0_0 C -0.9045578865 0.1444687923 0.3108225422 C2 0.5043514000 1 H1_0 H -0.9032469445 -0.3956691841 0.1566666817 H 0.0677642000 0 H2_0 H -0.7719295306 -0.3484778724 0.1346073742 H 0.0677642000 0 H3_0 H -0.8608826879 -0.2133570944 0.1168437757 H 0.0677642000 0 H8_0 H -0.8775415504 0.0383164567 0.1882249055 H 0.1201610000 0 C3_0 C -0.8801211426 -0.2120459043 0.4884131703 C3 -0.3694294000 2 C7_0 C -0.8704460020 -0.4185819463 0.4114618465 C3 -0.1393062000 2 N2_0 N -0.9224785901 0.2732563155 0.3315240080 N -0.4826460000 1 N1_0 N -0.8866006060 -0.0500822680 0.5097723233 N 0.6580224000 2 C4_0 C -0.8763817355 -0.3311317104 0.5319681738 C3 -0.0094750000 2 C6_0 C -0.8655338347 -0.5334671948 0.4548149810 C3 -0.1201610000 2 H7_0 H -0.8720179548 -0.4606016910 0.3660622383 H 0.1201610000 0 O0_0 O -0.8887779313 0.0629118781 0.4722671742 O1 -0.3770620000 2 O1_0 O -0.8900199575 -0.0216530937 0.5645982574 O1 -0.3770620000 2 C5_0 C -0.8681956617 -0.4907149678 0.5154469752 C3 -0.1201610000 2 H4_0 H -0.8813535770 -0.2928207092 0.5788094806 H 0.1201610000 0 H6_0 H -0.8619047374 -0.6591994111 0.4416561418 H 0.1201610000 0 H5_0 H -0.8655382855 -0.5828309185 0.5490708746 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1882 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.1704743453 _cell_length_b 8.3764333595 _cell_length_c 13.6119370386 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.9340582413 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1720407349 0.3118597398 -0.8674403244 S2 -0.0456008000 3 C8_0 C -0.2125421923 0.4809581131 -0.8768420499 C3 0.4517458000 2 C11_0 C -0.1044645188 0.4171255329 -0.8881394828 C3 0.0995224000 2 N0_0 N -0.2731815992 0.4901867792 -0.8665903092 N -0.5066723000 2 C9_0 C -0.1742050769 0.6153076331 -0.8942277951 C3 -0.4854364000 2 C1_0 C -0.0480407337 0.3321158507 -0.8878829336 C4 -0.1639421000 3 C10_0 C -0.1130117572 0.5761713258 -0.9012398423 C3 -0.1193350000 2 C2_0 C -0.3159290745 0.3751538793 -0.8628414741 C3 0.4659746000 2 H0_0 H -0.2914186110 0.6036737305 -0.8642480816 H 0.3325750000 0 C0_0 C -0.1948320767 0.7718076978 -0.9003557420 C2 0.5043514000 1 H1_0 H -0.0507095893 0.2932841166 -0.8093740134 H 0.0677642000 0 H2_0 H -0.0083757171 0.4113538989 -0.9168064725 H 0.0677642000 0 H3_0 H -0.0390384563 0.2250790152 -0.9373250247 H 0.0677642000 0 H8_0 H -0.0770794195 0.6652689932 -0.9151591354 H 0.1201610000 0 C3_0 C -0.3767873035 0.4198137700 -0.8568885789 C3 -0.3694294000 2 C7_0 C -0.3032541176 0.2098694790 -0.8664547600 C3 -0.1393062000 2 N2_0 N -0.2122025407 0.9024038897 -0.9036695810 N -0.4826460000 1 N1_0 N -0.3951639896 0.5826753962 -0.8586405670 N 0.6580224000 2 C4_0 C -0.4215880228 0.3031029880 -0.8505773574 C3 -0.0094750000 2 C6_0 C -0.3479618107 0.0971347400 -0.8601394992 C3 -0.1201610000 2 H7_0 H -0.2576262031 0.1662979591 -0.8753365543 H 0.1201610000 0 O0_0 O -0.4459626707 0.6136674263 -0.8667195743 O1 -0.3770620000 2 O1_0 O -0.3593131086 0.6931723771 -0.8511820026 O1 -0.3770620000 2 C5_0 C -0.4079198706 0.1427146163 -0.8504665867 C3 -0.1201610000 2 H4_0 H -0.4669222542 0.3446109603 -0.8456711228 H 0.1201610000 0 H6_0 H -0.3359977100 -0.0288164655 -0.8629836401 H 0.1201610000 0 H5_0 H -0.4427408323 0.0524031038 -0.8442358355 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1883 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.3428210192 _cell_length_b 12.1850597743 _cell_length_c 14.1497681378 _cell_angle_alpha 90.0000000000 _cell_angle_beta 55.1914401272 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0722196246 0.2348455028 -0.0813725808 S2 -0.0456008000 3 C8_0 C -0.1565006457 0.1514539405 0.0278968615 C3 0.4517458000 2 C11_0 C -0.1309081850 0.3548152830 -0.0086273099 C3 0.0995224000 2 N0_0 N -0.1592308998 0.0388513524 0.0299625002 N -0.5066723000 2 C9_0 C -0.2277919142 0.2156492507 0.1180952950 C3 -0.4854364000 2 C1_0 C -0.0926332011 0.4646728213 -0.0610482782 C4 -0.1639421000 3 C10_0 C -0.2118473251 0.3306017449 0.0956597102 C3 -0.1193350000 2 C2_0 C -0.0921176857 -0.0389825523 -0.0355002743 C3 0.4659746000 2 H0_0 H -0.2212700956 0.0026769585 0.0958919552 H 0.3325750000 0 C0_0 C -0.3057389895 0.1680800635 0.2180495368 C2 0.5043514000 1 H1_0 H -0.1374548687 0.5280573300 0.0018695120 H 0.0677642000 0 H2_0 H -0.0917079193 0.4769642926 -0.1387468733 H 0.0677642000 0 H3_0 H -0.0203349973 0.4748441392 -0.0859834850 H 0.0677642000 0 H8_0 H -0.2588585589 0.3931848011 0.1562455714 H 0.1201610000 0 C3_0 C -0.1154418806 -0.1534573981 -0.0142573561 C3 -0.3694294000 2 C7_0 C 0.0016833093 -0.0128313445 -0.1247777481 C3 -0.1393062000 2 N2_0 N -0.3697860425 0.1253528551 0.2996435496 N -0.4826460000 1 N1_0 N -0.2080845274 -0.1916867399 0.0738966702 N 0.6580224000 2 C4_0 C -0.0472276995 -0.2341128125 -0.0795584139 C3 -0.0094750000 2 C6_0 C 0.0675954704 -0.0940195841 -0.1881587914 C3 -0.1201610000 2 H7_0 H 0.0230194273 0.0728171705 -0.1428947375 H 0.1201610000 0 O0_0 O -0.2694622006 -0.1228067452 0.1439564573 O1 -0.3770620000 2 O1_0 O -0.2266656042 -0.2911409112 0.0808721814 O1 -0.3770620000 2 C5_0 C 0.0438341399 -0.2056342072 -0.1661789200 C3 -0.1201610000 2 H4_0 H -0.0685244129 -0.3194016103 -0.0589131547 H 0.1201610000 0 H6_0 H 0.1395347151 -0.0713168976 -0.2563465746 H 0.1201610000 0 H5_0 H 0.0965399515 -0.2683837445 -0.2167600469 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1884 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.4317305508 _cell_length_b 22.5235400816 _cell_length_c 13.3780542464 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0620228213 0.1827089331 0.6137202536 S2 -0.0456008000 3 C8_0 C 0.1072789240 0.2256805095 0.6198698421 C3 0.4517458000 2 C11_0 C 0.0432474294 0.1166162426 0.6180935485 C3 0.0995224000 2 N0_0 N 0.1148083176 0.2864944166 0.6185800553 N -0.5066723000 2 C9_0 C 0.2417566591 0.1889431177 0.6241022291 C3 -0.4854364000 2 C1_0 C -0.0428393325 0.0588709955 0.6149750457 C4 -0.1639421000 3 C10_0 C 0.2027722210 0.1271997898 0.6234483085 C3 -0.1193350000 2 C2_0 C -0.0015366705 0.3287921058 0.6227628552 C3 0.4659746000 2 H0_0 H 0.2264104546 0.3054227733 0.6140000492 H 0.3325750000 0 C0_0 C 0.3981835462 0.2108267098 0.6250959649 C2 0.5043514000 1 H1_0 H -0.1339536356 0.0564167098 0.6737531065 H 0.0677642000 0 H2_0 H 0.0419608105 0.0225088347 0.6260439830 H 0.0677642000 0 H3_0 H -0.1016654775 0.0519411302 0.5424872334 H 0.0677642000 0 H8_0 H 0.2911216635 0.0919941467 0.6255579301 H 0.1201610000 0 C3_0 C 0.0373598511 0.3908590513 0.6173229874 C3 -0.3694294000 2 C7_0 C -0.1640374618 0.3147186961 0.6333726649 C3 -0.1393062000 2 N2_0 N 0.5286181748 0.2286647565 0.6238438397 N -0.4826460000 1 N1_0 N 0.1967838808 0.4119421007 0.6093966183 N 0.6580224000 2 C4_0 C -0.0823095808 0.4344633811 0.6211265258 C3 -0.0094750000 2 C6_0 C -0.2793024442 0.3582127265 0.6379663951 C3 -0.1201610000 2 H7_0 H -0.2038460697 0.2689593638 0.6386367687 H 0.1201610000 0 O0_0 O 0.2222984762 0.4666248386 0.6034537389 O1 -0.3770620000 2 O1_0 O 0.3102696913 0.3749053715 0.6080037248 O1 -0.3770620000 2 C5_0 C -0.2394805398 0.4186735203 0.6313897282 C3 -0.1201610000 2 H4_0 H -0.0458599533 0.4806685715 0.6159019209 H 0.1201610000 0 H6_0 H -0.4026840670 0.3447077298 0.6459377817 H 0.1201610000 0 H5_0 H -0.3315980820 0.4523899135 0.6341096119 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1885 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1568470271 _cell_length_b 8.1676548363 _cell_length_c 21.0149001741 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.3147272001 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2172123043 0.0618938136 -0.3179674498 S2 -0.0456008000 3 C8_0 C 0.2261925979 -0.1413139776 -0.2962980984 C3 0.4517458000 2 C11_0 C 0.1691408457 0.0142118988 -0.3937298489 C3 0.0995224000 2 N0_0 N 0.2650519657 -0.2026812175 -0.2397714802 N -0.5066723000 2 C9_0 C 0.1872776624 -0.2424736762 -0.3460807278 C3 -0.4854364000 2 C1_0 C 0.1594886330 0.1457044459 -0.4421963938 C4 -0.1639421000 3 C10_0 C 0.1551810244 -0.1515248277 -0.4008843784 C3 -0.1193350000 2 C2_0 C 0.2950094227 -0.1288571483 -0.1842681846 C3 0.4659746000 2 H0_0 H 0.2668140397 -0.3293551399 -0.2355587858 H 0.3325750000 0 C0_0 C 0.1826929544 -0.4142984825 -0.3410105635 C2 0.5043514000 1 H1_0 H 0.0837195198 0.1008711647 -0.4791403517 H 0.0677642000 0 H2_0 H 0.3040562219 0.1799564632 -0.4675880497 H 0.0677642000 0 H3_0 H 0.0897185600 0.2566061385 -0.4195373381 H 0.0677642000 0 H8_0 H 0.1226063487 -0.2088460707 -0.4440643786 H 0.1201610000 0 C3_0 C 0.3185919943 -0.2272053810 -0.1298550392 C3 -0.3694294000 2 C7_0 C 0.3006287422 0.0430363998 -0.1760964228 C3 -0.1393062000 2 N2_0 N 0.1798090246 -0.5570682496 -0.3355597163 N -0.4826460000 1 N1_0 N 0.3154598188 -0.4023920604 -0.1309254891 N 0.6580224000 2 C4_0 C 0.3423085481 -0.1537649261 -0.0714434419 C3 -0.0094750000 2 C6_0 C 0.3224709498 0.1127269039 -0.1180330230 C3 -0.1201610000 2 H7_0 H 0.2851317094 0.1241153724 -0.2157362502 H 0.1201610000 0 O0_0 O 0.3004694994 -0.4765577931 -0.1826843715 O1 -0.3770620000 2 O1_0 O 0.3285535505 -0.4797364844 -0.0807395092 O1 -0.3770620000 2 C5_0 C 0.3426688587 0.0142207966 -0.0649776856 C3 -0.1201610000 2 H4_0 H 0.3599098780 -0.2346630720 -0.0319847806 H 0.1201610000 0 H6_0 H 0.3240336916 0.2458322589 -0.1139322321 H 0.1201610000 0 H5_0 H 0.3594153879 0.0693803865 -0.0192968065 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1886 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.2910029831 _cell_length_b 15.5581799967 _cell_length_c 15.3509035735 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.6752495227 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3721292096 0.9324327499 -0.6657276471 S2 -0.0456008000 3 C8_0 C 0.4098034855 0.9058344612 -0.7783942810 C3 0.4517458000 2 C11_0 C 0.6453991855 1.0008640195 -0.6958974127 C3 0.0995224000 2 N0_0 N 0.2558189600 0.8503327429 -0.8093799864 N -0.5066723000 2 C9_0 C 0.6285891677 0.9501683614 -0.8372759930 C3 -0.4854364000 2 C1_0 C 0.7231179839 1.0461924574 -0.6224025096 C4 -0.1639421000 3 C10_0 C 0.7605289214 1.0035650752 -0.7892288194 C3 -0.1193350000 2 C2_0 C 0.0453475537 0.7990154656 -0.7634975652 C3 0.4659746000 2 H0_0 H 0.2972041928 0.8458101552 -0.8798538231 H 0.3325750000 0 C0_0 C 0.7052888635 0.9403204705 -0.9334564841 C2 0.5043514000 1 H1_0 H 0.9133520871 1.0791471501 -0.6531065126 H 0.0677642000 0 H2_0 H 0.7500517748 1.0010900136 -0.5708739565 H 0.0677642000 0 H3_0 H 0.5739174204 1.0941040915 -0.5859387329 H 0.0677642000 0 H8_0 H 0.9360217183 1.0414504530 -0.8246503087 H 0.1201610000 0 C3_0 C -0.0887581321 0.7475845715 -0.8130011042 C3 -0.3694294000 2 C7_0 C -0.0509439160 0.7928656084 -0.6668597674 C3 -0.1393062000 2 N2_0 N 0.7640674414 0.9301954598 -1.0128855542 N -0.4826460000 1 N1_0 N -0.0008887893 0.7420037797 -0.9109989980 N 0.6580224000 2 C4_0 C -0.3119608617 0.6974993226 -0.7662654225 C3 -0.0094750000 2 C6_0 C -0.2699677606 0.7430949147 -0.6225446500 C3 -0.1201610000 2 H7_0 H 0.0477887686 0.8263807196 -0.6245606611 H 0.1201610000 0 O0_0 O -0.1131585517 0.6904198423 -0.9493914308 O1 -0.3770620000 2 O1_0 O 0.1915657193 0.7882928597 -0.9570201308 O1 -0.3770620000 2 C5_0 C -0.4056696252 0.6956853710 -0.6717551132 C3 -0.1201610000 2 H4_0 H -0.4068181115 0.6603947662 -0.8072430321 H 0.1201610000 0 H6_0 H -0.3359401719 0.7409793112 -0.5480540852 H 0.1201610000 0 H5_0 H -0.5795406764 0.6576720348 -0.6355876233 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1887 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 4.0572901212 _cell_length_b 7.2016332031 _cell_length_c 10.2955869777 _cell_angle_alpha 84.8849906553 _cell_angle_beta 88.5740071410 _cell_angle_gamma 90.5691529318 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1982937062 0.6233217102 0.6645247715 S2 -0.0456008000 3 C8_0 C -0.0060168665 0.4157446647 0.7097251441 C3 0.4517458000 2 C11_0 C 0.2275507920 0.5788437098 0.5018191774 C3 0.0995224000 2 N0_0 N -0.1160098808 0.3790685629 0.8380482183 N -0.5066723000 2 C9_0 C -0.0495939707 0.3147157849 0.6017177065 C3 -0.4854364000 2 C1_0 C 0.3840581348 0.7149911343 0.4004873453 C4 -0.1639421000 3 C10_0 C 0.0869971163 0.4093394233 0.4843630922 C3 -0.1193350000 2 C2_0 C -0.0804184081 0.2191728705 0.9186541423 C3 0.4659746000 2 H0_0 H -0.2299243624 0.4828445147 0.8844825753 H 0.3325750000 0 C0_0 C -0.2270254291 0.1449613543 0.6046333354 C2 0.5043514000 1 H1_0 H 0.2369869786 0.8421662626 0.3844351487 H 0.0677642000 0 H2_0 H 0.4079866388 0.6490797602 0.3087453722 H 0.0677642000 0 H3_0 H 0.6291144761 0.7591670956 0.4292346540 H 0.0677642000 0 H8_0 H 0.0770365805 0.3532597302 0.3898839337 H 0.1201610000 0 C3_0 C -0.2171801588 0.2021724051 1.0488821771 C3 -0.3694294000 2 C7_0 C 0.0965420974 0.0651208139 0.8786264332 C3 -0.1393062000 2 N2_0 N -0.3777234045 0.0052982040 0.6066337536 N -0.4826460000 1 N1_0 N -0.3988991818 0.3487648118 1.1015492766 N 0.6580224000 2 C4_0 C -0.1816068123 0.0367928584 1.1309956964 C3 -0.0094750000 2 C6_0 C 0.1281470638 -0.0956437225 0.9609081842 C3 -0.1201610000 2 H7_0 H 0.2132041930 0.0746241661 0.7819534179 H 0.1201610000 0 O0_0 O -0.4418923683 0.5003292697 1.0315062785 O1 -0.3770620000 2 O1_0 O -0.5137696366 0.3251843232 1.2154302469 O1 -0.3770620000 2 C5_0 C -0.0135097813 -0.1121642102 1.0876120371 C3 -0.1201610000 2 H4_0 H -0.2929747779 0.0313753281 1.2284189647 H 0.1201610000 0 H6_0 H 0.2705789398 -0.2106093933 0.9276978989 H 0.1201610000 0 H5_0 H 0.0112673686 -0.2407570302 1.1502541401 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1888 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 24.7133871133 _cell_length_b 3.9656438834 _cell_length_c 14.5486775246 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.2274263311 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4111949650 0.9802637127 -0.3453076790 S2 -0.0456008000 3 C8_0 C 0.4337708553 1.1478032745 -0.2617088163 C3 0.4517458000 2 C11_0 C 0.3290897954 0.9799447259 -0.2403985226 C3 0.0995224000 2 N0_0 N 0.4985309375 1.2329678604 -0.3102892079 N -0.5066723000 2 C9_0 C 0.3791365990 1.1944125413 -0.1545124916 C3 -0.4854364000 2 C1_0 C 0.2790011391 0.8712253033 -0.2610611315 C4 -0.1639421000 3 C10_0 C 0.3201244703 1.0952564827 -0.1440485377 C3 -0.1193350000 2 C2_0 C 0.5401688112 1.1435429888 -0.2798181386 C3 0.4659746000 2 H0_0 H 0.5230620116 1.3479406396 -0.3868642112 H 0.3325750000 0 C0_0 C 0.3799780515 1.3490020989 -0.0679275240 C2 0.5043514000 1 H1_0 H 0.2798119675 1.0300334463 -0.3238183244 H 0.0677642000 0 H2_0 H 0.2304164399 0.8879449736 -0.1841887672 H 0.0677642000 0 H3_0 H 0.2873008819 0.6118331518 -0.2922970052 H 0.0677642000 0 H8_0 H 0.2722868324 1.1194145183 -0.0673836277 H 0.1201610000 0 C3_0 C 0.6079396472 1.2247271188 -0.3493525469 C3 -0.3694294000 2 C7_0 C 0.5193583460 0.9618359936 -0.1821813849 C3 -0.1393062000 2 N2_0 N 0.3791471602 1.4824999006 0.0046417428 N -0.4826460000 1 N1_0 N 0.6355765324 1.3983442208 -0.4526101030 N 0.6580224000 2 C4_0 C 0.6512662650 1.1322281091 -0.3197129823 C3 -0.0094750000 2 C6_0 C 0.5628656021 0.8719610082 -0.1548351872 C3 -0.1201610000 2 H7_0 H 0.4685749476 0.8872828293 -0.1286374662 H 0.1201610000 0 O0_0 O 0.5984623772 1.5084368240 -0.4808334150 O1 -0.3770620000 2 O1_0 O 0.6954995071 1.4386230089 -0.5131318769 O1 -0.3770620000 2 C5_0 C 0.6289906561 0.9591642133 -0.2226683394 C3 -0.1201610000 2 H4_0 H 0.7022402623 1.1990845498 -0.3758859475 H 0.1201610000 0 H6_0 H 0.5460706779 0.7259319546 -0.0801892723 H 0.1201610000 0 H5_0 H 0.6618551696 0.8875120306 -0.1984738020 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1889 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 16.5323567664 _cell_length_b 7.6036204360 _cell_length_c 19.2517508997 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9176221589 0.2007214224 0.0400516903 S2 -0.0456008000 3 C8_0 C -0.8176237674 0.2411581289 0.0199958637 C3 0.4517458000 2 C11_0 C -0.8935855343 0.0991787855 0.1181507282 C3 0.0995224000 2 N0_0 N -0.7879649287 0.3252247955 -0.0376963302 N -0.5066723000 2 C9_0 C -0.7671123431 0.1746802805 0.0725349302 C3 -0.4854364000 2 C1_0 C -0.9587683943 0.0202441768 0.1614018522 C4 -0.1639421000 3 C10_0 C -0.8115977910 0.0966143483 0.1282148856 C3 -0.1193350000 2 C2_0 C -0.8257012810 0.4073057159 -0.0921212090 C3 0.4659746000 2 H0_0 H -0.7255493626 0.3369442672 -0.0414468190 H 0.3325750000 0 C0_0 C -0.6819965457 0.1777346012 0.0680612300 C2 0.5043514000 1 H1_0 H -0.9347766509 -0.0127684691 0.2128338515 H 0.0677642000 0 H2_0 H -0.9817719936 -0.1011352937 0.1374817998 H 0.0677642000 0 H3_0 H -1.0109475038 0.1080809625 0.1673095545 H 0.0677642000 0 H8_0 H -0.7832449326 0.0372240187 0.1734800811 H 0.1201610000 0 C3_0 C -0.7785739393 0.4884516728 -0.1459559502 C3 -0.3694294000 2 C7_0 C -0.9106723023 0.4169467081 -0.0991064585 C3 -0.1393062000 2 N2_0 N -0.6113952098 0.1760929501 0.0626607970 N -0.4826460000 1 N1_0 N -0.6918599530 0.4899365621 -0.1455587551 N 0.6580224000 2 C4_0 C -0.8162369589 0.5736382422 -0.2021233373 C3 -0.0094750000 2 C6_0 C -0.9463262859 0.5004513377 -0.1550346927 C3 -0.1201610000 2 H7_0 H -0.9504252749 0.3597232976 -0.0602388750 H 0.1201610000 0 O0_0 O -0.6541440157 0.4210805400 -0.0950926841 O1 -0.3770620000 2 O1_0 O -0.6550486785 0.5596231201 -0.1950179610 O1 -0.3770620000 2 C5_0 C -0.8993611000 0.5804286195 -0.2070487040 C3 -0.1201610000 2 H4_0 H -0.7777309039 0.6361221621 -0.2407055164 H 0.1201610000 0 H6_0 H -1.0121980948 0.5026799863 -0.1573495682 H 0.1201610000 0 H5_0 H -0.9272187972 0.6491395076 -0.2504825022 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1890 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 9.9649491955 _cell_length_b 8.1541264271 _cell_length_c 15.2135707965 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.9819113692 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1035198352 0.9540324012 0.6852689055 S2 -0.0456008000 3 C8_0 C 0.1447333655 1.1575297939 0.7100898936 C3 0.4517458000 2 C11_0 C -0.0511605795 1.0035516038 0.6110511708 C3 0.0995224000 2 N0_0 N 0.2599041647 1.2162959882 0.7685545248 N -0.5066723000 2 C9_0 C 0.0426023830 1.2599706250 0.6595096775 C3 -0.4854364000 2 C1_0 C -0.1468216083 0.8749172091 0.5634526695 C4 -0.1639421000 3 C10_0 C -0.0680803669 1.1696852123 0.6048584870 C3 -0.1193350000 2 C2_0 C 0.3714480547 1.1380577924 0.8212070665 C3 0.4659746000 2 H0_0 H 0.2697125259 1.3427079577 0.7747049747 H 0.3325750000 0 C0_0 C 0.0520562166 1.4322625933 0.6588116824 C2 0.5043514000 1 H1_0 H -0.1053591336 0.8110905335 0.5116055039 H 0.0677642000 0 H2_0 H -0.2441991885 0.9339592978 0.5306237271 H 0.0677642000 0 H3_0 H -0.1680632572 0.7805169634 0.6098622581 H 0.0677642000 0 H8_0 H -0.1579880728 1.2277022854 0.5626818557 H 0.1201610000 0 C3_0 C 0.4856357717 1.2316209006 0.8709113327 C3 -0.3694294000 2 C7_0 C 0.3821464415 0.9656900311 0.8293177025 C3 -0.1393062000 2 N2_0 N 0.0609689439 1.5753501308 0.6557424543 N -0.4826460000 1 N1_0 N 0.4855519731 1.4072186386 0.8737813777 N 0.6580224000 2 C4_0 C 0.6048586967 1.1526588889 0.9194676432 C3 -0.0094750000 2 C6_0 C 0.4993072360 0.8905546783 0.8791670238 C3 -0.1201610000 2 H7_0 H 0.2970648086 0.8880714974 0.7962489366 H 0.1201610000 0 O0_0 O 0.3820796117 1.4854944623 0.8297144279 O1 -0.3770620000 2 O1_0 O 0.5875667386 1.4807868772 0.9194462546 O1 -0.3770620000 2 C5_0 C 0.6128913450 0.9838895393 0.9232787770 C3 -0.1201610000 2 H4_0 H 0.6904596734 1.2282970254 0.9537039183 H 0.1201610000 0 H6_0 H 0.5023492475 0.7570788957 0.8834561042 H 0.1201610000 0 H5_0 H 0.7061543201 0.9260178603 0.9615087425 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1891 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8069742605 _cell_length_b 19.7225676082 _cell_length_c 16.3828126589 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7188427670 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7052096506 0.3797866737 0.4128819159 S2 -0.0456008000 3 C8_0 C -0.5675540098 0.3353983391 0.3275385923 C3 0.4517458000 2 C11_0 C -0.7900679725 0.3063283986 0.4684805480 C3 0.0995224000 2 N0_0 N -0.4818707989 0.3614063802 0.2522375833 N -0.5066723000 2 C9_0 C -0.5876446620 0.2655930334 0.3428779679 C3 -0.4854364000 2 C1_0 C -0.9178143684 0.3110624400 0.5544777252 C4 -0.1639421000 3 C10_0 C -0.7158544632 0.2500087413 0.4227706277 C3 -0.1193350000 2 C2_0 C -0.3597884662 0.4238365348 0.2287281155 C3 0.4659746000 2 H0_0 H -0.5059297951 0.3291802096 0.2025131566 H 0.3325750000 0 C0_0 C -0.4786604924 0.2180014260 0.2837017375 C2 0.5043514000 1 H1_0 H -1.0538805849 0.2640568807 0.5712971539 H 0.0677642000 0 H2_0 H -1.1041103787 0.3530004279 0.5630209704 H 0.0677642000 0 H3_0 H -0.7018069999 0.3183949138 0.5979861730 H 0.0677642000 0 H8_0 H -0.7435552861 0.1986062069 0.4459839563 H 0.1201610000 0 C3_0 C -0.2996300006 0.4383314636 0.1439559220 C3 -0.3694294000 2 C7_0 C -0.2817943370 0.4760128995 0.2848585410 C3 -0.1393062000 2 N2_0 N -0.3802752625 0.1804979989 0.2330904727 N -0.4826460000 1 N1_0 N -0.3657887337 0.3898280612 0.0808272197 N 0.6580224000 2 C4_0 C -0.1707543283 0.5020025393 0.1193409553 C3 -0.0094750000 2 C6_0 C -0.1494541875 0.5378532683 0.2592530450 C3 -0.1201610000 2 H7_0 H -0.3192210870 0.4666177334 0.3497297612 H 0.1201610000 0 O0_0 O -0.4842309734 0.3316223730 0.0999231368 O1 -0.3770620000 2 O1_0 O -0.3080828397 0.4051345428 0.0081831717 O1 -0.3770620000 2 C5_0 C -0.0940744786 0.5513789824 0.1760471440 C3 -0.1201610000 2 H4_0 H -0.1342523271 0.5114988670 0.0546118382 H 0.1201610000 0 H6_0 H -0.0865377746 0.5768687502 0.3038984094 H 0.1201610000 0 H5_0 H 0.0109611038 0.6000515730 0.1565855467 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1892 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 20.5557227919 _cell_length_b 3.8971611059 _cell_length_c 15.1438574854 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6156067516 0.8322202953 0.6829348576 S2 -0.0456008000 3 C8_0 C 0.5973908976 0.9266244318 0.7912054713 C3 0.4517458000 2 C11_0 C 0.6930910417 1.0049958918 0.6902320943 C3 0.0995224000 2 N0_0 N 0.5409648383 0.8470744287 0.8351095129 N -0.5066723000 2 C9_0 C 0.6501721854 1.0938362361 0.8315509653 C3 -0.4854364000 2 C1_0 C 0.7361665624 1.0061521434 0.6109323114 C4 -0.1639421000 3 C10_0 C 0.7042850035 1.1327133776 0.7731406986 C3 -0.1193350000 2 C2_0 C 0.4849730510 0.6911587558 0.8071561732 C3 0.4659746000 2 H0_0 H 0.5396445670 0.8976812160 0.9023225366 H 0.3325750000 0 C0_0 C 0.6473443455 1.2229869420 0.9183700673 C2 0.5043514000 1 H1_0 H 0.7810390759 1.1491583265 0.6242874518 H 0.0677642000 0 H2_0 H 0.7119632836 1.1282056764 0.5543435812 H 0.0677642000 0 H3_0 H 0.7501307480 0.7459551604 0.5901872380 H 0.0677642000 0 H8_0 H 0.7492720168 1.2598690616 0.7921613973 H 0.1201610000 0 C3_0 C 0.4343910666 0.6123163473 0.8692311928 C3 -0.3694294000 2 C7_0 C 0.4732099145 0.6008084427 0.7180581982 C3 -0.1393062000 2 N2_0 N 0.6433233602 1.3382882732 0.9896174976 N -0.4826460000 1 N1_0 N 0.4384804590 0.6984658354 0.9611339082 N 0.6580224000 2 C4_0 C 0.3769305956 0.4482886788 0.8416644602 C3 -0.0094750000 2 C6_0 C 0.4162334949 0.4411518721 0.6921827992 C3 -0.1201610000 2 H7_0 H 0.5087004554 0.6624238481 0.6672987686 H 0.1201610000 0 O0_0 O 0.4880947525 0.8561456104 0.9897548819 O1 -0.3770620000 2 O1_0 O 0.3927408878 0.6183160656 1.0109808122 O1 -0.3770620000 2 C5_0 C 0.3675720907 0.3627070131 0.7541558686 C3 -0.1201610000 2 H4_0 H 0.3404951913 0.3925149598 0.8917921110 H 0.1201610000 0 H6_0 H 0.4090661476 0.3819065412 0.6225288852 H 0.1201610000 0 H5_0 H 0.3229838004 0.2352160123 0.7337041001 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1893 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.7927466772 _cell_length_b 7.1904926925 _cell_length_c 20.8445569914 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.9707469585 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3242020551 0.0098657257 0.2257980931 S2 -0.0456008000 3 C8_0 C -0.1569152932 0.0724308780 0.2061652175 C3 0.4517458000 2 C11_0 C -0.4616683755 0.0245342816 0.1391697226 C3 0.0995224000 2 N0_0 N 0.0059043474 0.0763794583 0.2518167007 N -0.5066723000 2 C9_0 C -0.2079405146 0.1029642290 0.1344923706 C3 -0.4854364000 2 C1_0 C -0.6406388272 -0.0153092350 0.1188475421 C4 -0.1639421000 3 C10_0 C -0.3812503017 0.0757502614 0.0974776454 C3 -0.1193350000 2 C2_0 C 0.0742133150 0.1035627772 0.3225757988 C3 0.4659746000 2 H0_0 H 0.0953401502 0.0538354309 0.2319376183 H 0.3325750000 0 C0_0 C -0.0984674104 0.1524580692 0.1027819905 C2 0.5043514000 1 H1_0 H -0.7010360537 0.0890072035 0.1393311825 H 0.0677642000 0 H2_0 H -0.6594037167 -0.1520149040 0.1380907617 H 0.0677642000 0 H3_0 H -0.7035393964 -0.0152415844 0.0618791601 H 0.0677642000 0 H8_0 H -0.4432641479 0.0967356268 0.0415845123 H 0.1201610000 0 C3_0 C 0.2487190972 0.0853776554 0.3608358624 C3 -0.3694294000 2 C7_0 C -0.0213272150 0.1527341348 0.3609631853 C3 -0.1393062000 2 N2_0 N -0.0076019269 0.1935324381 0.0764094824 N -0.4826460000 1 N1_0 N 0.3606746378 0.0377659055 0.3284342510 N 0.6580224000 2 C4_0 C 0.3182792241 0.1123401956 0.4333682748 C3 -0.0094750000 2 C6_0 C 0.0494748819 0.1762548526 0.4324508522 C3 -0.1201610000 2 H7_0 H -0.1535798818 0.1737479618 0.3334786233 H 0.1201610000 0 O0_0 O 0.3041630633 0.0125348641 0.2630785116 O1 -0.3770620000 2 O1_0 O 0.5108759664 0.0212256340 0.3648713880 O1 -0.3770620000 2 C5_0 C 0.2204941524 0.1542921305 0.4695256875 C3 -0.1201610000 2 H4_0 H 0.4516258473 0.0990394462 0.4592708081 H 0.1201610000 0 H6_0 H -0.0272380530 0.2137978362 0.4607650157 H 0.1201610000 0 H5_0 H 0.2747341417 0.1703312029 0.5259265150 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1894 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 28.3763489543 _cell_length_b 44.6134592434 _cell_length_c 3.7958524898 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3918232506 0.0602454360 -0.3481040881 S2 -0.0456008000 3 C8_0 C -0.3339585326 0.0664623853 -0.2286603036 C3 0.4517458000 2 C11_0 C -0.3886614049 0.0225039676 -0.2428362194 C3 0.0995224000 2 N0_0 N -0.3104640142 0.0932465379 -0.2668194337 N -0.5066723000 2 C9_0 C -0.3129200020 0.0397245388 -0.1165645199 C3 -0.4854364000 2 C1_0 C -0.4315958970 0.0034079466 -0.2787398383 C4 -0.1639421000 3 C10_0 C -0.3445990745 0.0148338705 -0.1268704433 C3 -0.1193350000 2 C2_0 C -0.3287645375 0.1217250571 -0.2880530598 C3 0.4659746000 2 H0_0 H -0.2745910717 0.0927017239 -0.3132732244 H 0.3325750000 0 C0_0 C -0.2654655218 0.0385549911 -0.0068000962 C2 0.5043514000 1 H1_0 H -0.4615668728 0.0127720353 -0.1312330615 H 0.0677642000 0 H2_0 H -0.4243682822 -0.0192365786 -0.1800264944 H 0.0677642000 0 H3_0 H -0.4428794307 0.0013229241 -0.5547221161 H 0.0677642000 0 H8_0 H -0.3341116154 -0.0077332456 -0.0517266595 H 0.1201610000 0 C3_0 C -0.3008669471 0.1461219191 -0.4167872355 C3 -0.3694294000 2 C7_0 C -0.3753564298 0.1284470245 -0.1833199395 C3 -0.1393062000 2 N2_0 N -0.2260467981 0.0386349617 0.0842249096 N -0.4826460000 1 N1_0 N -0.2530700778 0.1422882681 -0.5292769857 N 0.6580224000 2 C4_0 C -0.3200536385 0.1750811596 -0.4464865255 C3 -0.0094750000 2 C6_0 C -0.3934049673 0.1571149682 -0.2129344757 C3 -0.1201610000 2 H7_0 H -0.3974813719 0.1110602690 -0.0686160026 H 0.1201610000 0 O0_0 O -0.2325336812 0.1175807060 -0.4701791818 O1 -0.3770620000 2 O1_0 O -0.2326675938 0.1632009368 -0.6856789800 O1 -0.3770620000 2 C5_0 C -0.3660507730 0.1806599539 -0.3489510663 C3 -0.1201610000 2 H4_0 H -0.2970995958 0.1925571934 -0.5488956532 H 0.1201610000 0 H6_0 H -0.4292492870 0.1614291910 -0.1244417192 H 0.1201610000 0 H5_0 H -0.3813679435 0.2029581400 -0.3717685020 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1895 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8239320224 _cell_length_b 13.6875943956 _cell_length_c 11.0808847385 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.3928598414 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1053200477 0.8210872772 0.0483009322 S2 -0.0456008000 3 C8_0 C -0.1157539902 0.9174657126 -0.0487759379 C3 0.4517458000 2 C11_0 C 0.0753898310 0.7751319159 -0.0725699442 C3 0.0995224000 2 N0_0 N -0.2330954897 0.9896323592 -0.0163698987 N -0.5066723000 2 C9_0 C 0.0182026714 0.9127379725 -0.1721236364 C3 -0.4854364000 2 C1_0 C 0.1558553784 0.6863700138 -0.0475555684 C4 -0.1639421000 3 C10_0 C 0.1246978420 0.8314506502 -0.1835759917 C3 -0.1193350000 2 C2_0 C -0.3606211559 1.0142437236 0.0998814900 C3 0.4659746000 2 H0_0 H -0.2239736672 1.0389475106 -0.0902289817 H 0.3325750000 0 C0_0 C 0.0475442727 0.9839442849 -0.2706837258 C2 0.5043514000 1 H1_0 H 0.0764475371 0.6216452882 -0.0309745367 H 0.0677642000 0 H2_0 H 0.1871610415 0.6958512157 0.0382415063 H 0.0677642000 0 H3_0 H 0.2696220781 0.6720245195 -0.1346236318 H 0.0677642000 0 H8_0 H 0.2359650526 0.8159581507 -0.2708939894 H 0.1201610000 0 C3_0 C -0.4618837020 1.0978453597 0.1062671129 C3 -0.3694294000 2 C7_0 C -0.3988047195 0.9617722867 0.2182370933 C3 -0.1393062000 2 N2_0 N 0.0742080225 1.0438863262 -0.3520829599 N -0.4826460000 1 N1_0 N -0.4342598158 1.1597065629 -0.0051032436 N 0.6580224000 2 C4_0 C -0.5923153064 1.1245437303 0.2250300753 C3 -0.0094750000 2 C6_0 C -0.5266812532 0.9901610515 0.3342105513 C3 -0.1201610000 2 H7_0 H -0.3251620660 0.8986583759 0.2201847132 H 0.1201610000 0 O0_0 O -0.3171910812 1.1395552958 -0.1147963611 O1 -0.3770620000 2 O1_0 O -0.5242898811 1.2323554260 0.0070867243 O1 -0.3770620000 2 C5_0 C -0.6257234645 1.0717056448 0.3389539107 C3 -0.1201610000 2 H4_0 H -0.6645728004 1.1885490109 0.2235507809 H 0.1201610000 0 H6_0 H -0.5497367211 0.9477494276 0.4231631964 H 0.1201610000 0 H5_0 H -0.7262711764 1.0925174267 0.4311424177 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1896 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 6.5638817539 _cell_length_b 8.3063443613 _cell_length_c 22.9178171952 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.8477582065 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2361912702 0.8082067648 -0.9364363444 S2 -0.0456008000 3 C8_0 C -0.2442110132 0.6274545104 -0.9731337963 C3 0.4517458000 2 C11_0 C -0.2255533507 0.7157427632 -0.8683502304 C3 0.0995224000 2 N0_0 N -0.2551602101 0.6040125478 -1.0324277534 N -0.5066723000 2 C9_0 C -0.2383153468 0.4985922205 -0.9331847502 C3 -0.4854364000 2 C1_0 C -0.2150516429 0.8170212821 -0.8145638368 C4 -0.1639421000 3 C10_0 C -0.2278494016 0.5515833634 -0.8737401482 C3 -0.1193350000 2 C2_0 C -0.2642951913 0.7087707745 -1.0786518439 C3 0.4659746000 2 H0_0 H -0.2580413605 0.4853639956 -1.0468213079 H 0.3325750000 0 C0_0 C -0.2427334725 0.3375381776 -0.9524749393 C2 0.5043514000 1 H1_0 H -0.2223120990 0.7405784569 -0.7757963377 H 0.0677642000 0 H2_0 H -0.3427314475 0.9030052271 -0.8153651440 H 0.0677642000 0 H3_0 H -0.0727748769 0.8873315199 -0.8103514849 H 0.0677642000 0 H8_0 H -0.2223773781 0.4701717493 -0.8364489910 H 0.1201610000 0 C3_0 C -0.2750175541 0.6472506136 -1.1373951127 C3 -0.3694294000 2 C7_0 C -0.2639482710 0.8780798330 -1.0721485969 C3 -0.1393062000 2 N2_0 N -0.2467184462 0.2063673383 -0.9713775626 N -0.4826460000 1 N1_0 N -0.2752950943 0.4784590463 -1.1503748447 N 0.6580224000 2 C4_0 C -0.2858279205 0.7524838743 -1.1856524200 C3 -0.0094750000 2 C6_0 C -0.2744307319 0.9792519691 -1.1201497353 C3 -0.1201610000 2 H7_0 H -0.2555797672 0.9331017447 -1.0289897267 H 0.1201610000 0 O0_0 O -0.2679895039 0.3778392819 -1.1086842562 O1 -0.3770620000 2 O1_0 O -0.2829782595 0.4332021564 -1.2023210932 O1 -0.3770620000 2 C5_0 C -0.2859828789 0.9170118627 -1.1774139936 C3 -0.1201610000 2 H4_0 H -0.2943839698 0.6992290173 -1.2291009368 H 0.1201610000 0 H6_0 H -0.2736661116 1.1091324567 -1.1132123632 H 0.1201610000 0 H5_0 H -0.2950056899 0.9980084121 -1.2148686548 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1897 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.8226549608 _cell_length_b 24.8954667833 _cell_length_c 12.4411401001 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.3371224950 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2951126200 -0.0112848198 -0.8225890282 S2 -0.0456008000 3 C8_0 C -0.2410230506 -0.0656091546 -0.7435680261 C3 0.4517458000 2 C11_0 C -0.2315424095 0.0354043163 -0.7271047290 C3 0.0995224000 2 N0_0 N -0.2521961409 -0.1190582203 -0.7676204038 N -0.5066723000 2 C9_0 C -0.1748652070 -0.0473568527 -0.6463933723 C3 -0.4854364000 2 C1_0 C -0.2393084099 0.0942676316 -0.7474114286 C4 -0.1639421000 3 C10_0 C -0.1711967750 0.0098767314 -0.6387643790 C3 -0.1193350000 2 C2_0 C -0.3307475731 -0.1468498986 -0.8473403280 C3 0.4659746000 2 H0_0 H -0.2011797085 -0.1456227765 -0.7123826502 H 0.3325750000 0 C0_0 C -0.1097906105 -0.0824625769 -0.5688021246 C2 0.5043514000 1 H1_0 H -0.3707103815 0.1088337627 -0.7564546678 H 0.0677642000 0 H2_0 H -0.1657693346 0.1059813735 -0.8203677442 H 0.0677642000 0 H3_0 H -0.1859956331 0.1157545289 -0.6791342875 H 0.0677642000 0 H8_0 H -0.1217890216 0.0315533869 -0.5703957568 H 0.1201610000 0 C3_0 C -0.3323744600 -0.2044418857 -0.8448060022 C3 -0.3694294000 2 C7_0 C -0.4155387329 -0.1219049933 -0.9325556370 C3 -0.1393062000 2 N2_0 N -0.0517482961 -0.1116556083 -0.5054571689 N -0.4826460000 1 N1_0 N -0.2484357070 -0.2347476765 -0.7630133659 N 0.6580224000 2 C4_0 C -0.4192185767 -0.2340786930 -0.9223881268 C3 -0.0094750000 2 C6_0 C -0.5000344064 -0.1519684417 -1.0082151229 C3 -0.1201610000 2 H7_0 H -0.4167310592 -0.0783322517 -0.9386326250 H 0.1201610000 0 O0_0 O -0.1719806760 -0.2098513238 -0.6891172361 O1 -0.3770620000 2 O1_0 O -0.2528058713 -0.2845061815 -0.7655190172 O1 -0.3770620000 2 C5_0 C -0.5039287772 -0.2082275113 -1.0035962526 C3 -0.1201610000 2 H4_0 H -0.4189648666 -0.2776863065 -0.9161003805 H 0.1201610000 0 H6_0 H -0.5663688999 -0.1313357091 -1.0719400240 H 0.1201610000 0 H5_0 H -0.5720098097 -0.2312682472 -1.0631929487 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1898 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3361982133 _cell_length_b 21.4816757760 _cell_length_c 8.2093956796 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.9081019555 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7902144290 0.9286771748 0.0651883625 S2 -0.0456008000 3 C8_0 C -0.7919950037 0.9512285736 0.2667557938 C3 0.4517458000 2 C11_0 C -0.8707845102 0.8539806673 0.0864393631 C3 0.0995224000 2 N0_0 N -0.7357513578 1.0073989925 0.3468838438 N -0.5066723000 2 C9_0 C -0.8563708220 0.9020431130 0.3459367339 C3 -0.4854364000 2 C1_0 C -0.8964808811 0.8060984184 -0.0508626735 C4 -0.1639421000 3 C10_0 C -0.9008467707 0.8474205169 0.2409598585 C3 -0.1193350000 2 C2_0 C -0.6824437146 1.0622661623 0.2915271803 C3 0.4659746000 2 H0_0 H -0.7393312358 1.0115713277 0.4716089747 H 0.3325750000 0 C0_0 C -0.8701693426 0.9067125681 0.5123675830 C2 0.5043514000 1 H1_0 H -0.9800505590 0.8239213926 -0.1800519830 H 0.0677642000 0 H2_0 H -0.9729975910 0.7659416411 -0.0220513930 H 0.0677642000 0 H3_0 H -0.7561354812 0.7900795320 -0.0561366718 H 0.0677642000 0 H8_0 H -0.9551897890 0.8048724394 0.2795099052 H 0.1201610000 0 C3_0 C -0.6425453276 1.1157829244 0.4031230076 C3 -0.3694294000 2 C7_0 C -0.6673112667 1.0703810306 0.1256981446 C3 -0.1393062000 2 N2_0 N -0.8800740474 0.9109937542 0.6513842611 N -0.4826460000 1 N1_0 N -0.6534036496 1.1145274214 0.5741809690 N 0.6580224000 2 C4_0 C -0.5922523793 1.1729654824 0.3467414770 C3 -0.0094750000 2 C6_0 C -0.6185343875 1.1271844346 0.0726775546 C3 -0.1201610000 2 H7_0 H -0.6963531028 1.0316619968 0.0351642061 H 0.1201610000 0 O0_0 O -0.6849047592 1.0633886314 0.6371763426 O1 -0.3770620000 2 O1_0 O -0.6308963009 1.1640139847 0.6593604209 O1 -0.3770620000 2 C5_0 C -0.5799243772 1.1790445571 0.1836016494 C3 -0.1201610000 2 H4_0 H -0.5641807691 1.2121269853 0.4355565376 H 0.1201610000 0 H6_0 H -0.6120756271 1.1312059593 -0.0576593122 H 0.1201610000 0 H5_0 H -0.5427792080 1.2240857817 0.1428892346 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1899 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.1647849639 _cell_length_b 13.7082709049 _cell_length_c 7.9561700693 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.1741826856 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0851044607 0.1865371554 -0.0411941873 S2 -0.0456008000 3 C8_0 C -0.1606136476 0.1171521022 0.1216373367 C3 0.4517458000 2 C11_0 C 0.0563120258 0.1580171386 0.0120610395 C3 0.0995224000 2 N0_0 N -0.2855281222 0.1126806549 0.1408264691 N -0.5066723000 2 C9_0 C -0.0771478147 0.0723947770 0.2128935355 C3 -0.4854364000 2 C1_0 C 0.1677084557 0.2000389465 -0.0860434026 C4 -0.1639421000 3 C10_0 C 0.0454247994 0.0976811047 0.1506886782 C3 -0.1193350000 2 C2_0 C -0.3651501409 0.1209412221 0.2880805208 C3 0.4659746000 2 H0_0 H -0.3292493991 0.1103701055 0.0349471834 H 0.3325750000 0 C0_0 C -0.1083153807 0.0033805498 0.3430339483 C2 0.5043514000 1 H1_0 H 0.1720106115 0.2792779687 -0.0664763001 H 0.0677642000 0 H2_0 H 0.1707966972 0.1870617554 -0.2228078499 H 0.0677642000 0 H3_0 H 0.2471140499 0.1661678352 -0.0424894106 H 0.0677642000 0 H8_0 H 0.1222265759 0.0708877336 0.2079061140 H 0.1201610000 0 C3_0 C -0.4928050932 0.1116203225 0.2881520078 C3 -0.3694294000 2 C7_0 C -0.3257102926 0.1394507658 0.4462186316 C3 -0.1393062000 2 N2_0 N -0.1334367353 -0.0551138958 0.4490924445 N -0.4826460000 1 N1_0 N -0.5451550053 0.0973823867 0.1354863305 N 0.6580224000 2 C4_0 C -0.5733132067 0.1163768270 0.4401012339 C3 -0.0094750000 2 C6_0 C -0.4062857363 0.1455800068 0.5939151091 C3 -0.1201610000 2 H7_0 H -0.2297249233 0.1492944715 0.4511892506 H 0.1201610000 0 O0_0 O -0.4793905391 0.1078441036 -0.0061309922 O1 -0.3770620000 2 O1_0 O -0.6542840209 0.0756281116 0.1443766677 O1 -0.3770620000 2 C5_0 C -0.5310712641 0.1330769417 0.5927412154 C3 -0.1201610000 2 H4_0 H -0.6692217107 0.1060718871 0.4336434674 H 0.1201610000 0 H6_0 H -0.3720817648 0.1599661912 0.7133195540 H 0.1201610000 0 H5_0 H -0.5930270297 0.1362238394 0.7106945256 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1900 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.7838443251 _cell_length_b 14.8317407300 _cell_length_c 8.0356175560 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.3696078596 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5145449929 0.8035899363 -0.9727414712 S2 -0.0456008000 3 C8_0 C -0.5452209739 0.8858367397 -0.8033383783 C3 0.4517458000 2 C11_0 C -0.3599572879 0.8449418603 -1.1286777752 C3 0.0995224000 2 N0_0 N -0.6621254753 0.8997573637 -0.6394064937 N -0.5066723000 2 C9_0 C -0.4364922874 0.9427828837 -0.8668904259 C3 -0.4854364000 2 C1_0 C -0.2785856891 0.7996227275 -1.3168544343 C4 -0.1639421000 3 C10_0 C -0.3323538895 0.9187272931 -1.0525728888 C3 -0.1193350000 2 C2_0 C -0.7645357167 0.8421010855 -0.5380935462 C3 0.4659746000 2 H0_0 H -0.6771167441 0.9620365370 -0.5746354919 H 0.3325750000 0 C0_0 C -0.4321150599 1.0168664601 -0.7604809788 C2 0.5043514000 1 H1_0 H -0.2698166847 0.7267156956 -1.3005492185 H 0.0677642000 0 H2_0 H -0.1804363699 0.8289573502 -1.3886366862 H 0.0677642000 0 H3_0 H -0.3208094124 0.8086573952 -1.4109586025 H 0.0677642000 0 H8_0 H -0.2400905647 0.9551039692 -1.1245352496 H 0.1201610000 0 C3_0 C -0.8845399598 0.8737860951 -0.3802515829 C3 -0.3694294000 2 C7_0 C -0.7575699543 0.7491746135 -0.5803874288 C3 -0.1393062000 2 N2_0 N -0.4281180833 1.0787881634 -0.6731198657 N -0.4826460000 1 N1_0 N -0.9064070174 0.9668004590 -0.3245726903 N 0.6580224000 2 C4_0 C -0.9878806888 0.8138434280 -0.2721242679 C3 -0.0094750000 2 C6_0 C -0.8602073772 0.6915184737 -0.4718819721 C3 -0.1201610000 2 H7_0 H -0.6685624905 0.7202343124 -0.6959558653 H 0.1201610000 0 O0_0 O -0.8122540844 1.0219444027 -0.4008443609 O1 -0.3770620000 2 O1_0 O -1.0182693534 0.9919019342 -0.2025365370 O1 -0.3770620000 2 C5_0 C -0.9766576410 0.7231733332 -0.3161056353 C3 -0.1201610000 2 H4_0 H -1.0756044141 0.8414073716 -0.1518017821 H 0.1201610000 0 H6_0 H -0.8494551574 0.6199070215 -0.5064600654 H 0.1201610000 0 H5_0 H -1.0557240012 0.6763070606 -0.2319006839 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1901 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.0469214048 _cell_length_b 10.8659339560 _cell_length_c 15.1699705397 _cell_angle_alpha 90.0000000000 _cell_angle_beta 132.3940634234 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8830059757 0.5559950950 -0.7495845050 S2 -0.0456008000 3 C8_0 C -0.8593896371 0.5011273695 -0.6326469333 C3 0.4517458000 2 C11_0 C -1.0751930377 0.4677499648 -0.8551970660 C3 0.0995224000 2 N0_0 N -0.7346354318 0.5351337208 -0.5152973881 N -0.5066723000 2 C9_0 C -0.9956176940 0.4150580376 -0.6753433337 C3 -0.4854364000 2 C1_0 C -1.1687242351 0.4720106438 -0.9840055658 C4 -0.1639421000 3 C10_0 C -1.1178203227 0.3992313168 -0.8015436283 C3 -0.1193350000 2 C2_0 C -0.5960229114 0.6184676246 -0.4549245863 C3 0.4659746000 2 H0_0 H -0.7514463217 0.4987574782 -0.4601403512 H 0.3325750000 0 C0_0 C -1.0026283549 0.3501839927 -0.5981730878 C2 0.5043514000 1 H1_0 H -1.3123587458 0.4509013966 -1.0390672561 H 0.0677642000 0 H2_0 H -1.1124280440 0.4032969467 -1.0045654384 H 0.0677642000 0 H3_0 H -1.1584906846 0.5630995796 -1.0104952158 H 0.0677642000 0 H8_0 H -1.2353547478 0.3398153273 -0.8505766018 H 0.1201610000 0 C3_0 C -0.5105582344 0.6544075420 -0.3359201649 C3 -0.3694294000 2 C7_0 C -0.5309145013 0.6738273315 -0.5037654622 C3 -0.1393062000 2 N2_0 N -1.0020484402 0.2954002210 -0.5313119850 N -0.4826460000 1 N1_0 N -0.5659610794 0.6067389995 -0.2768467865 N 0.6580224000 2 C4_0 C -0.3694046341 0.7402143927 -0.2722110604 C3 -0.0094750000 2 C6_0 C -0.3907334546 0.7582598362 -0.4390940010 C3 -0.1201610000 2 H7_0 H -0.5876879448 0.6481553511 -0.5926439471 H 0.1201610000 0 O0_0 O -0.5146347190 0.6589043916 -0.1851033014 O1 -0.3770620000 2 O1_0 O -0.6653976454 0.5121791052 -0.3187170343 O1 -0.3770620000 2 C5_0 C -0.3087637058 0.7920239119 -0.3228020845 C3 -0.1201610000 2 H4_0 H -0.3077447025 0.7638245000 -0.1819468637 H 0.1201610000 0 H6_0 H -0.3450548339 0.7979524961 -0.4806989152 H 0.1201610000 0 H5_0 H -0.1989921010 0.8582625057 -0.2723289377 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1902 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.3259024653 _cell_length_b 20.0688469214 _cell_length_c 16.4098374074 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.8498108993 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4488327842 -0.2974467163 0.9447385356 S2 -0.0456008000 3 C8_0 C -0.3399516621 -0.3043605365 0.8471461085 C3 0.4517458000 2 C11_0 C -0.4507705587 -0.2109275048 0.9410224013 C3 0.0995224000 2 N0_0 N -0.2974099657 -0.3622581941 0.8049150887 N -0.5066723000 2 C9_0 C -0.3080127391 -0.2408720690 0.8131364769 C3 -0.4854364000 2 C1_0 C -0.5344832157 -0.1713170734 1.0114162389 C4 -0.1639421000 3 C10_0 C -0.3712428558 -0.1885380099 0.8675239937 C3 -0.1193350000 2 C2_0 C -0.2891918020 -0.4269245043 0.8311237146 C3 0.4659746000 2 H0_0 H -0.2713015091 -0.3587634153 0.7419716996 H 0.3325750000 0 C0_0 C -0.2237028854 -0.2314909665 0.7333285769 C2 0.5043514000 1 H1_0 H -0.6841486565 -0.1772246417 1.0192654635 H 0.0677642000 0 H2_0 H -0.5045449888 -0.1182803062 1.0013344547 H 0.0677642000 0 H3_0 H -0.4845555415 -0.1866527347 1.0696118228 H 0.0677642000 0 H8_0 H -0.3569328186 -0.1357750339 0.8530793585 H 0.1201610000 0 C3_0 C -0.2673519896 -0.4806119829 0.7732574329 C3 -0.3694294000 2 C7_0 C -0.3004275787 -0.4446207295 0.9148156336 C3 -0.1393062000 2 N2_0 N -0.1552552518 -0.2244554671 0.6665647624 N -0.4826460000 1 N1_0 N -0.2460825160 -0.4699516537 0.6865793000 N 0.6580224000 2 C4_0 C -0.2690040891 -0.5471784065 0.8001518270 C3 -0.0094750000 2 C6_0 C -0.2956960440 -0.5104062388 0.9397669438 C3 -0.1201610000 2 H7_0 H -0.3090048322 -0.4056375903 0.9610316624 H 0.1201610000 0 O0_0 O -0.2333772595 -0.5187982046 0.6394231334 O1 -0.3770620000 2 O1_0 O -0.2407582074 -0.4107291386 0.6591682663 O1 -0.3770620000 2 C5_0 C -0.2843565542 -0.5625105503 0.8823452428 C3 -0.1201610000 2 H4_0 H -0.2591411571 -0.5861103790 0.7540527141 H 0.1201610000 0 H6_0 H -0.3001087665 -0.5210206851 1.0050753326 H 0.1201610000 0 H5_0 H -0.2872840980 -0.6144747293 0.9013422371 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1903 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2450997648 _cell_length_b 10.3321632053 _cell_length_c 17.7157057410 _cell_angle_alpha 90.0000000000 _cell_angle_beta 67.8291944669 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8049001054 0.2608174584 -0.9887025186 S2 -0.0456008000 3 C8_0 C 0.7784228751 0.1099582132 -1.0254442473 C3 0.4517458000 2 C11_0 C 0.8673625129 0.3344376049 -1.0837087533 C3 0.0995224000 2 N0_0 N 0.7307890873 -0.0046934618 -0.9838021329 N -0.5066723000 2 C9_0 C 0.8144720526 0.1182572252 -1.1090040216 C3 -0.4854364000 2 C1_0 C 0.9206320609 0.4742329253 -1.0946953864 C4 -0.1639421000 3 C10_0 C 0.8653971167 0.2458554172 -1.1407977589 C3 -0.1193350000 2 C2_0 C 0.7034930618 -0.0387925177 -0.9055873078 C3 0.4659746000 2 H0_0 H 0.7194395926 -0.0854543448 -1.0169177039 H 0.3325750000 0 C0_0 C 0.8055232640 0.0084565565 -1.1545400953 C2 0.5043514000 1 H1_0 H 1.0581916913 0.4935966129 -1.0840315516 H 0.0677642000 0 H2_0 H 0.8018397238 0.5361849357 -1.0534324256 H 0.0677642000 0 H3_0 H 0.9482945224 0.5020861896 -1.1577604877 H 0.0677642000 0 H8_0 H 0.9086529147 0.2696820314 -1.2050033066 H 0.1201610000 0 C3_0 C 0.6656992577 -0.1715139682 -0.8804514896 C3 -0.3694294000 2 C7_0 C 0.7104398683 0.0506214264 -0.8464958988 C3 -0.1393062000 2 N2_0 N 0.7964847438 -0.0855850273 -1.1899711556 N -0.4826460000 1 N1_0 N 0.6518187190 -0.2720659838 -0.9339400700 N 0.6580224000 2 C4_0 C 0.6418092688 -0.2090045367 -0.8010775252 C3 -0.0094750000 2 C6_0 C 0.6826079405 0.0115859249 -0.7682026519 C3 -0.1201610000 2 H7_0 H 0.7365489543 0.1525374382 -0.8621649926 H 0.1201610000 0 O0_0 O 0.6720267506 -0.2438633255 -1.0064363388 O1 -0.3770620000 2 O1_0 O 0.6194850746 -0.3856731322 -0.9086324910 O1 -0.3770620000 2 C5_0 C 0.6487480445 -0.1187219437 -0.7447566019 C3 -0.1201610000 2 H4_0 H 0.6224226742 -0.3111611402 -0.7856060105 H 0.1201610000 0 H6_0 H 0.6868875683 0.0834842095 -0.7239837927 H 0.1201610000 0 H5_0 H 0.6316476670 -0.1493566746 -0.6836468237 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1904 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.5577443719 _cell_length_b 8.3253676300 _cell_length_c 13.9414614697 _cell_angle_alpha 90.0000000000 _cell_angle_beta 122.7494475797 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6830527241 -0.0220128273 0.9912067844 S2 -0.0456008000 3 C8_0 C 0.5942131752 -0.1959015879 0.9431007438 C3 0.4517458000 2 C11_0 C 0.8190678213 -0.1231448887 1.0924982613 C3 0.0995224000 2 N0_0 N 0.4698388955 -0.2096681090 0.8564005611 N -0.5066723000 2 C9_0 C 0.6697005202 -0.3286664189 1.0042125143 C3 -0.4854364000 2 C1_0 C 0.9380979306 -0.0319076086 1.1687927316 C4 -0.1639421000 3 C10_0 C 0.7967219405 -0.2844767252 1.0888847085 C3 -0.1193350000 2 C2_0 C 0.3802091479 -0.0978801840 0.7891653503 C3 0.4659746000 2 H0_0 H 0.4326014738 -0.3247998961 0.8370828537 H 0.3325750000 0 C0_0 C 0.6253508405 -0.4880109226 0.9787684638 C2 0.5043514000 1 H1_0 H 0.9221536709 0.0663176418 1.2124187972 H 0.0677642000 0 H2_0 H 0.9770099470 0.0194002036 1.1213527448 H 0.0677642000 0 H3_0 H 1.0094121276 -0.1128660075 1.2343249156 H 0.0677642000 0 H8_0 H 0.8682215724 -0.3712926250 1.1450110256 H 0.1201610000 0 C3_0 C 0.2565639451 -0.1483557270 0.6986666661 C3 -0.3694294000 2 C7_0 C 0.4019188744 0.0696053921 0.8033927386 C3 -0.1393062000 2 N2_0 N 0.5880678106 -0.6202091716 0.9549402678 N -0.4826460000 1 N1_0 N 0.2223074853 -0.3136171818 0.6717359181 N 0.6580224000 2 C4_0 C 0.1623958167 -0.0350374625 0.6300423627 C3 -0.0094750000 2 C6_0 C 0.3076142477 0.1787203468 0.7353116051 C3 -0.1201610000 2 H7_0 H 0.4927495266 0.1177381106 0.8705747178 H 0.1201610000 0 O0_0 O 0.2968457101 -0.4210329359 0.7394958798 O1 -0.3770620000 2 O1_0 O 0.1201699383 -0.3498384119 0.5823855276 O1 -0.3770620000 2 C5_0 C 0.1862051234 0.1274932531 0.6480614212 C3 -0.1201610000 2 H4_0 H 0.0708058804 -0.0819211734 0.5635386823 H 0.1201610000 0 H6_0 H 0.3279768082 0.3066117320 0.7505978646 H 0.1201610000 0 H5_0 H 0.1128540799 0.2151678476 0.5954831820 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1905 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 6.5500645847 _cell_length_b 22.8407726577 _cell_length_c 8.3027218328 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2966552495 0.3144230825 0.6920553728 S2 -0.0456008000 3 C8_0 C -0.2970520367 0.2775578583 0.8727278338 C3 0.4517458000 2 C11_0 C -0.2962827351 0.3825430755 0.7848946396 C3 0.0995224000 2 N0_0 N -0.2974962097 0.2181878021 0.8960859268 N -0.5066723000 2 C9_0 C -0.2971323705 0.3174895049 1.0018110871 C3 -0.4854364000 2 C1_0 C -0.2936601517 0.4364770799 0.6838965789 C4 -0.1639421000 3 C10_0 C -0.2965130280 0.3770513807 0.9490743766 C3 -0.1193350000 2 C2_0 C -0.2968126366 0.1719600239 0.7916815737 C3 0.4659746000 2 H0_0 H -0.2977669794 0.2038107456 1.0148273076 H 0.3325750000 0 C0_0 C -0.2973975407 0.2980094600 1.1627826117 C2 0.5043514000 1 H1_0 H -0.4228907632 0.4374367542 0.5993325622 H 0.0677642000 0 H2_0 H -0.1525727884 0.4390198450 0.6122334805 H 0.0677642000 0 H3_0 H -0.3011101734 0.4753547490 0.7609458868 H 0.0677642000 0 H8_0 H -0.2960399417 0.4143621004 1.0306411785 H 0.1201610000 0 C3_0 C -0.2961318474 0.1132014004 0.8536623637 C3 -0.3694294000 2 C7_0 C -0.2967069986 0.1783634432 0.6223360278 C3 -0.1393062000 2 N2_0 N -0.2974738777 0.2789047564 1.2938159675 N -0.4826460000 1 N1_0 N -0.2959928372 0.1003822531 1.0225951801 N 0.6580224000 2 C4_0 C -0.2954949463 0.0647894462 0.7487522992 C3 -0.0094750000 2 C6_0 C -0.2959715098 0.1302860762 0.5214910524 C3 -0.1201610000 2 H7_0 H -0.2973224589 0.2215245762 0.5670417572 H 0.1201610000 0 O0_0 O -0.2968547122 0.1422535961 1.1230642828 O1 -0.3770620000 2 O1_0 O -0.2952877658 0.0484067623 1.0682918494 O1 -0.3770620000 2 C5_0 C -0.2954160030 0.0729279470 0.5840199375 C3 -0.1201610000 2 H4_0 H -0.2955247767 0.0213281415 0.8023588416 H 0.1201610000 0 H6_0 H -0.2958837816 0.1372202015 0.3915678294 H 0.1201610000 0 H5_0 H -0.2949852351 0.0353589995 0.5032386348 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1906 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c a' _symmetry_Int_Tables_number 64 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y+1/2,z+1/2 3 -x,y+1/2,-z+1/2 4 x,-y,-z 5 -x,-y,-z 6 x,y+1/2,-z+1/2 7 x,-y+1/2,z+1/2 8 -x,y,z 9 x+1/2,y+1/2,z 10 -x+1/2,-y,z+1/2 11 -x+1/2,y,-z+1/2 12 x+1/2,-y+1/2,-z 13 -x+1/2,-y+1/2,-z 14 x+1/2,y,-z+1/2 15 x+1/2,-y,z+1/2 16 -x+1/2,y+1/2,z _cell_length_a 6.6726126722 _cell_length_b 17.3456127198 _cell_length_c 21.0417617221 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5000000000 -0.4258717729 0.6096278000 S2 -0.0456008000 3 C8_0 C -0.5000000000 -0.3422652524 0.6541648380 C3 0.4517458000 2 C11_0 C -0.5000000000 -0.4850631497 0.6760905563 C3 0.0995224000 2 N0_0 N -0.5000000000 -0.2675162906 0.6330429051 N -0.5066723000 2 C9_0 C -0.5000000000 -0.3611820139 0.7190984941 C3 -0.4854364000 2 C1_0 C -0.5000000000 -0.5705558767 0.6681532878 C4 -0.1639421000 3 C10_0 C -0.5000000000 -0.4422507995 0.7307219407 C3 -0.1193350000 2 C2_0 C -0.5000000000 -0.2361882594 0.5734623092 C3 0.4659746000 2 H0_0 H -0.5000000000 -0.2249896616 0.6677264814 H 0.3325750000 0 C0_0 C -0.5000000000 -0.3040359865 0.7666110030 C2 0.5043514000 1 H1_0 H -0.3678178738 -0.5966476147 0.6905389082 H 0.0677642000 0 H2_0 H -0.5000000000 -0.5869836982 0.6177449348 H 0.0677642000 0 H8_0 H -0.5000000000 -0.4675216093 0.7781095973 H 0.1201610000 0 C3_0 C -0.5000000000 -0.1539127957 0.5651798995 C3 -0.3694294000 2 C7_0 C -0.5000000000 -0.2812108543 0.5173714947 C3 -0.1393062000 2 N2_0 N -0.5000000000 -0.2551259370 0.8049884900 N -0.4826460000 1 N1_0 N -0.5000000000 -0.1011244781 0.6175619291 N 0.6580224000 2 C4_0 C -0.5000000000 -0.1213840576 0.5039069472 C3 -0.0094750000 2 C6_0 C -0.5000000000 -0.2478796260 0.4577886417 C3 -0.1201610000 2 H7_0 H -0.5000000000 -0.3436749142 0.5209919435 H 0.1201610000 0 O0_0 O -0.5000000000 -0.1273641482 0.6739442510 O1 -0.3770620000 2 O1_0 O -0.5000000000 -0.0302582107 0.6071550101 O1 -0.3770620000 2 C5_0 C -0.5000000000 -0.1673775498 0.4504718377 C3 -0.1201610000 2 H4_0 H -0.5000000000 -0.0589939917 0.4997612588 H 0.1201610000 0 H6_0 H -0.5000000000 -0.2838622477 0.4153653282 H 0.1201610000 0 H5_0 H -0.5000000000 -0.1416219917 0.4033387063 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1907 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.4161407089 _cell_length_b 10.7383050912 _cell_length_c 16.9039918093 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.2199673595 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0101804323 0.1421913382 0.4032345287 S2 -0.0456008000 3 C8_0 C 0.0296308852 0.2860751671 0.3717289458 C3 0.4517458000 2 C11_0 C 0.0747562556 0.0614378712 0.3491321293 C3 0.0995224000 2 N0_0 N -0.0111143359 0.3999231517 0.3864624636 N -0.5066723000 2 C9_0 C 0.1073684445 0.2700923418 0.3214560130 C3 -0.4854364000 2 C1_0 C 0.0808738893 -0.0769051948 0.3534610515 C4 -0.1639421000 3 C10_0 C 0.1313661045 0.1423883932 0.3089481241 C3 -0.1193350000 2 C2_0 C -0.0847323394 0.4342701134 0.4339360313 C3 0.4659746000 2 H0_0 H 0.0108635096 0.4745890907 0.3528639620 H 0.3325750000 0 C0_0 C 0.1543905955 0.3720914564 0.2873321188 C2 0.5043514000 1 H1_0 H 0.1265766214 -0.1113034657 0.3068736532 H 0.0677642000 0 H2_0 H 0.0071785630 -0.1219586189 0.3456312161 H 0.0677642000 0 H3_0 H 0.1165824586 -0.1069419141 0.4110728719 H 0.0677642000 0 H8_0 H 0.1902939970 0.1112990996 0.2726392199 H 0.1201610000 0 C3_0 C -0.1287584994 0.5556440984 0.4266401685 C3 -0.3694294000 2 C7_0 C -0.1202571674 0.3552391874 0.4924150673 C3 -0.1393062000 2 N2_0 N 0.1915745261 0.4591194287 0.2598852401 N -0.4826460000 1 N1_0 N -0.0953183825 0.6483461497 0.3732777018 N 0.6580224000 2 C4_0 C -0.2070491511 0.5896351923 0.4727716703 C3 -0.0094750000 2 C6_0 C -0.1948652325 0.3926572251 0.5396147123 C3 -0.1201610000 2 H7_0 H -0.0852977878 0.2648254805 0.5030994800 H 0.1201610000 0 O0_0 O -0.0192308820 0.6265545706 0.3358826853 O1 -0.3770620000 2 O1_0 O -0.1409777309 0.7495456545 0.3661699307 O1 -0.3770620000 2 C5_0 C -0.2404811450 0.5098137688 0.5292620594 C3 -0.1201610000 2 H4_0 H -0.2397529155 0.6811714560 0.4623817058 H 0.1201610000 0 H6_0 H -0.2172448748 0.3301233073 0.5859193723 H 0.1201610000 0 H5_0 H -0.2991997477 0.5393240087 0.5662692981 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1908 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 12.1277119377 _cell_length_b 4.0067920659 _cell_length_c 25.1466026032 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.2199653412 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1640729262 0.4889556049 0.4973400163 S2 -0.0456008000 3 C8_0 C -0.2329759316 0.6803166617 0.5584059522 C3 0.4517458000 2 C11_0 C -0.2792156198 0.5365032931 0.4688834893 C3 0.0995224000 2 N0_0 N -0.1696063668 0.7412655585 0.5956917118 N -0.5066723000 2 C9_0 C -0.3434841571 0.7735380426 0.5571671714 C3 -0.4854364000 2 C1_0 C -0.2736165109 0.4231892103 0.4117718080 C4 -0.1639421000 3 C10_0 C -0.3676637212 0.6874713617 0.5059298672 C3 -0.1193350000 2 C2_0 C -0.2045605962 0.7769799467 0.6519191259 C3 0.4659746000 2 H0_0 H -0.0848151810 0.8054179210 0.5807365848 H 0.3325750000 0 C0_0 C -0.4216811859 0.9556391093 0.5979920757 C2 0.5043514000 1 H1_0 H -0.2656986481 0.1503244015 0.4081857360 H 0.0677642000 0 H2_0 H -0.1995887686 0.5308044829 0.3820151469 H 0.0677642000 0 H3_0 H -0.3514937977 0.4992361450 0.4003503226 H 0.0677642000 0 H8_0 H -0.4485936920 0.7450610514 0.4968328897 H 0.1201610000 0 C3_0 C -0.1330483635 0.9438290068 0.6808342881 C3 -0.3694294000 2 C7_0 C -0.3088532845 0.6465737618 0.6834324491 C3 -0.1393062000 2 N2_0 N -0.4890451617 1.1109673212 0.6302010720 N -0.4826460000 1 N1_0 N -0.0255569633 1.0854808984 0.6529201876 N 0.6580224000 2 C4_0 C -0.1673924648 0.9827042510 0.7382439993 C3 -0.0094750000 2 C6_0 C -0.3400685070 0.6826200153 0.7400586182 C3 -0.1201610000 2 H7_0 H -0.3632289401 0.5073885402 0.6629004998 H 0.1201610000 0 O0_0 O 0.0182913507 1.0121964499 0.6028601084 O1 -0.3770620000 2 O1_0 O 0.0232403103 1.2811608189 0.6780727899 O1 -0.3770620000 2 C5_0 C -0.2703497038 0.8542292038 0.7677877858 C3 -0.1201610000 2 H4_0 H -0.1110678696 1.1154623342 0.7584047480 H 0.1201610000 0 H6_0 H -0.4192291402 0.5710467791 0.7638580061 H 0.1201610000 0 H5_0 H -0.2978574588 0.8858646771 0.8121661337 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1909 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 24.8108668641 _cell_length_b 3.9236980161 _cell_length_c 12.5602928317 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.3671649633 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4831362552 0.7639453947 0.6423970005 S2 -0.0456008000 3 C8_0 C 0.5440962030 0.9296778003 0.7272581423 C3 0.4517458000 2 C11_0 C 0.4476003714 0.7878313004 0.7438485032 C3 0.0995224000 2 N0_0 N 0.5876846818 0.9975207431 0.6811333872 N -0.5066723000 2 C9_0 C 0.5373315607 0.9928308087 0.8324807380 C3 -0.4854364000 2 C1_0 C 0.3876092663 0.6912482979 0.7228230857 C4 -0.1639421000 3 C10_0 C 0.4822372778 0.9089333039 0.8399140687 C3 -0.1193350000 2 C2_0 C 0.6437912223 0.9342292097 0.7220343221 C3 0.4659746000 2 H0_0 H 0.5786832616 1.0975316328 0.6023515840 H 0.3325750000 0 C0_0 C 0.5772223662 1.1449423344 0.9210999388 C2 0.5043514000 1 H1_0 H 0.3796724710 0.4327152807 0.6892492016 H 0.0677642000 0 H2_0 H 0.3603203116 0.8624143331 0.6625696463 H 0.0677642000 0 H3_0 H 0.3756048504 0.7046641313 0.8007550617 H 0.0677642000 0 H8_0 H 0.4680949207 0.9474332815 0.9138043934 H 0.1201610000 0 C3_0 C 0.6825874679 1.0318780508 0.6610422152 C3 -0.3694294000 2 C7_0 C 0.6658424031 0.7654982505 0.8234020049 C3 -0.1393062000 2 N2_0 N 0.6088414211 1.2723703844 0.9967223144 N -0.4826460000 1 N1_0 N 0.6655450845 1.2055948089 0.5570002104 N 0.6580224000 2 C4_0 C 0.7400248117 0.9635164355 0.7016431608 C3 -0.0094750000 2 C6_0 C 0.7225376208 0.7027476584 0.8621372625 C3 -0.1201610000 2 H7_0 H 0.6377711818 0.6788199623 0.8711025933 H 0.1201610000 0 O0_0 O 0.6138769305 1.2684632425 0.5153916230 O1 -0.3770620000 2 O1_0 O 0.7012622396 1.2934732133 0.5094231759 O1 -0.3770620000 2 C5_0 C 0.7603412542 0.8024955858 0.8020803713 C3 -0.1201610000 2 H4_0 H 0.7672512355 1.0395411856 0.6507751750 H 0.1201610000 0 H6_0 H 0.7377512050 0.5681309746 0.9403035407 H 0.1201610000 0 H5_0 H 0.8048638503 0.7533198564 0.8347851819 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1910 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 11.3350617079 _cell_length_b 15.8264908214 _cell_length_c 13.8170804754 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1781810356 0.8659695255 0.9195394209 S2 -0.0456008000 3 C8_0 C -0.0903555782 0.9523443727 0.8939852726 C3 0.4517458000 2 C11_0 C -0.3048755706 0.9270837887 0.9312058709 C3 0.0995224000 2 N0_0 N 0.0282042670 0.9535945977 0.8742706285 N -0.5066723000 2 C9_0 C -0.1582726921 1.0266414936 0.8969615238 C3 -0.4854364000 2 C1_0 C -0.4209097439 0.8877863242 0.9545735188 C4 -0.1639421000 3 C10_0 C -0.2796241128 1.0108186406 0.9173467986 C3 -0.1193350000 2 C2_0 C 0.1087974351 0.8910219534 0.8567897226 C3 0.4659746000 2 H0_0 H 0.0670276284 1.0127641080 0.8671816377 H 0.3325750000 0 C0_0 C -0.1087514377 1.1074454452 0.8832926834 C2 0.5043514000 1 H1_0 H -0.4343182439 0.8846949250 1.0333361854 H 0.0677642000 0 H2_0 H -0.4293557016 0.8234758731 0.9254736342 H 0.0677642000 0 H3_0 H -0.4913773321 0.9273711408 0.9241603083 H 0.0677642000 0 H8_0 H -0.3460376953 1.0603887588 0.9202300064 H 0.1201610000 0 C3_0 C 0.2296696574 0.9123829261 0.8373412795 C3 -0.3694294000 2 C7_0 C 0.0798730854 0.8042701572 0.8558816960 C3 -0.1393062000 2 N2_0 N -0.0650896124 1.1740539632 0.8740294129 N -0.4826460000 1 N1_0 N 0.2711285822 0.9976966805 0.8356014395 N 0.6580224000 2 C4_0 C 0.3134990994 0.8490014086 0.8184944683 C3 -0.0094750000 2 C6_0 C 0.1638449480 0.7430859051 0.8363754026 C3 -0.1201610000 2 H7_0 H -0.0106016355 0.7848545622 0.8695165562 H 0.1201610000 0 O0_0 O 0.3786470902 1.0119947513 0.8250050813 O1 -0.3770620000 2 O1_0 O 0.1977786948 1.0577933103 0.8452134369 O1 -0.3770620000 2 C5_0 C 0.2819747645 0.7647968515 0.8182796858 C3 -0.1201610000 2 H4_0 H 0.4033090437 0.8686556297 0.8027876912 H 0.1201610000 0 H6_0 H 0.1380817030 0.6767346664 0.8343821590 H 0.1201610000 0 H5_0 H 0.3476344347 0.7163908597 0.8035794652 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1911 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1229711671 _cell_length_b 13.9758288052 _cell_length_c 42.9057204485 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.4645091734 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1932447907 -0.0856797581 0.3358859336 S2 -0.0456008000 3 C8_0 C -0.3846965414 -0.0843097868 0.3484043733 C3 0.4517458000 2 C11_0 C -0.2773599867 -0.0489855190 0.2978857984 C3 0.0995224000 2 N0_0 N -0.4180243253 -0.1091819097 0.3776243062 N -0.5066723000 2 C9_0 C -0.5095515476 -0.0546576016 0.3236889064 C3 -0.4854364000 2 C1_0 C -0.1687004884 -0.0392052279 0.2731503575 C4 -0.1639421000 3 C10_0 C -0.4458147116 -0.0349438851 0.2953297016 C3 -0.1193350000 2 C2_0 C -0.3162268049 -0.1336105753 0.4051099403 C3 0.4659746000 2 H0_0 H -0.5422673713 -0.1080293911 0.3805611557 H 0.3325750000 0 C0_0 C -0.6790788162 -0.0473053451 0.3266534453 C2 0.5043514000 1 H1_0 H -0.0387810317 -0.0249949815 0.2837290478 H 0.0677642000 0 H2_0 H -0.2118487705 0.0199827163 0.2570144351 H 0.0677642000 0 H3_0 H -0.1704772301 -0.1050884135 0.2590223431 H 0.0677642000 0 H8_0 H -0.5250772841 -0.0103817299 0.2739596746 H 0.1201610000 0 C3_0 C -0.3865571213 -0.1515742171 0.4331192906 C3 -0.3694294000 2 C7_0 C -0.1407660065 -0.1416520716 0.4079328324 C3 -0.1393062000 2 N2_0 N -0.8202270683 -0.0420488490 0.3291141365 N -0.4826460000 1 N1_0 N -0.5625375604 -0.1486189166 0.4335225688 N 0.6580224000 2 C4_0 C -0.2837972236 -0.1748091761 0.4617796121 C3 -0.0094750000 2 C6_0 C -0.0421590775 -0.1653792310 0.4362819299 C3 -0.1201610000 2 H7_0 H -0.0797228317 -0.1291002424 0.3875847514 H 0.1201610000 0 O0_0 O -0.6145086233 -0.1595992318 0.4591069919 O1 -0.3770620000 2 O1_0 O -0.6626161097 -0.1364181373 0.4079235870 O1 -0.3770620000 2 C5_0 C -0.1131208906 -0.1823054642 0.4635082915 C3 -0.1201610000 2 H4_0 H -0.3442949653 -0.1869999230 0.4822306410 H 0.1201610000 0 H6_0 H 0.0925116352 -0.1701947637 0.4372694598 H 0.1201610000 0 H5_0 H -0.0344332469 -0.2014693011 0.4857054383 H 0.1201610000 0 H6_1 H -0.0054382813 -0.2909625414 0.3115909757 H 0.1201610000 0 C6_1 C 0.1294648743 -0.2962564513 0.3130327320 C3 -0.1201610000 2 C5_1 C 0.2036999067 -0.2802542315 0.2861636365 C3 -0.1201610000 2 C7_1 C 0.2254410352 -0.3201198400 0.3416656866 C3 -0.1393062000 2 C4_1 C 0.3745704508 -0.2881090681 0.2885632291 C3 -0.0094750000 2 H5_1 H 0.1286063176 -0.2621278896 0.2635218720 H 0.1201610000 0 C2_1 C 0.4008284233 -0.3296683356 0.3450927762 C3 0.4659746000 2 H7_1 H 0.1619329396 -0.3320271471 0.3617246953 H 0.1201610000 0 C3_1 C 0.4745339250 -0.3120691008 0.3174189630 C3 -0.3694294000 2 H4_1 H 0.4355265646 -0.2758442231 0.2682373709 H 0.1201610000 0 N0_1 N 0.4992667491 -0.3554500271 0.3728483473 N -0.5066723000 2 N1_1 N 0.6507196276 -0.3168207839 0.3175215189 N 0.6580224000 2 C8_1 C 0.4617622144 -0.3782578473 0.4019781845 C3 0.4517458000 2 H0_1 H 0.6243237574 -0.3567644152 0.3706089874 H 0.3325750000 0 O0_1 O 0.7487480727 -0.3268371961 0.3434572295 O1 -0.3770620000 2 O1_1 O 0.7049369713 -0.3096739751 0.2919753388 O1 -0.3770620000 2 S0_1 S 0.2670763025 -0.3764575027 0.4132970093 S2 -0.0456008000 3 C9_1 C 0.5840674999 -0.4043653651 0.4276299277 C3 -0.4854364000 2 C11_1 C 0.3470702333 -0.4062610393 0.4522091779 C3 0.0995224000 2 C0_1 C 0.7544951836 -0.4127200308 0.4253579808 C2 0.5043514000 1 C10_1 C 0.5161766510 -0.4192937085 0.4558976288 C3 -0.1193350000 2 C1_1 C 0.2359185066 -0.4115169238 0.4765653262 C4 -0.1639421000 3 N2_1 N 0.8957881504 -0.4192543018 0.4231034362 N -0.4826460000 1 H8_1 H 0.5924815344 -0.4380126513 0.4783170465 H 0.1201610000 0 H1_1 H 0.3108079731 -0.4245482681 0.4998497019 H 0.0677642000 0 H2_1 H 0.1673794706 -0.3443585994 0.4779975608 H 0.0677642000 0 H3_1 H 0.1421326107 -0.4684697171 0.4715626773 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1912 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 21.0391685288 _cell_length_b 17.3551259123 _cell_length_c 6.6713779107 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1098143507 -0.4258986220 0.2403459239 S2 -0.0456008000 3 C8_0 C 0.1543209216 -0.3423533365 0.2452920210 C3 0.4517458000 2 C11_0 C 0.1762872891 -0.4850742240 0.2398334291 C3 0.0995224000 2 N0_0 N 0.1331770006 -0.2676587058 0.2456235114 N -0.5066723000 2 C9_0 C 0.2192754392 -0.3612876854 0.2468005231 C3 -0.4854364000 2 C1_0 C 0.1683271634 -0.5705052213 0.2370202063 C4 -0.1639421000 3 C10_0 C 0.2309236198 -0.4422865764 0.2433133847 C3 -0.1193350000 2 C2_0 C 0.0736081736 -0.2363647047 0.2457437566 C3 0.4659746000 2 H0_0 H 0.1678286071 -0.2250962138 0.2442188212 H 0.3325750000 0 C0_0 C 0.2667807890 -0.3041582835 0.2504629156 C2 0.5043514000 1 H1_0 H 0.1870133965 -0.5969186181 0.3744559128 H 0.0677642000 0 H2_0 H 0.1942496416 -0.5962547720 0.1110543997 H 0.0677642000 0 H3_0 H 0.1181079146 -0.5868883601 0.2228711904 H 0.0677642000 0 H8_0 H 0.2783215031 -0.4675191055 0.2433879963 H 0.1201610000 0 C3_0 C 0.0653204151 -0.1541130153 0.2441380827 C3 -0.3694294000 2 C7_0 C 0.0175290873 -0.2813970121 0.2475187993 C3 -0.1393062000 2 N2_0 N 0.3051452250 -0.2552699521 0.2536987808 N -0.4826460000 1 N1_0 N 0.1176786738 -0.1013677050 0.2421530804 N 0.6580224000 2 C4_0 C 0.0040412998 -0.1216057927 0.2439311673 C3 -0.0094750000 2 C6_0 C -0.0420606335 -0.2480735953 0.2473021632 C3 -0.1201610000 2 H7_0 H 0.0211751794 -0.3438198713 0.2496739313 H 0.1201610000 0 O0_0 O 0.1739951686 -0.1275585938 0.2413845667 O1 -0.3770620000 2 O1_0 O 0.1073336952 -0.0304831239 0.2408934200 O1 -0.3770620000 2 C5_0 C -0.0493589717 -0.1675677178 0.2453013594 C3 -0.1201610000 2 H4_0 H -0.0001107936 -0.0592566835 0.2424664010 H 0.1201610000 0 H6_0 H -0.0845012022 -0.2840065037 0.2489221857 H 0.1201610000 0 H5_0 H -0.0964936628 -0.1418227637 0.2449633989 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1913 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1291918592 _cell_length_b 8.0466185152 _cell_length_c 19.0249115250 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.0215986060 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8738701632 0.0515736568 0.6086939197 S2 -0.0456008000 3 C8_0 C -0.6639135647 0.1007142359 0.5901109735 C3 0.4517458000 2 C11_0 C -0.8510572973 -0.0714647832 0.6816055096 C3 0.0995224000 2 N0_0 N -0.5842708231 0.1945038444 0.5340998882 N -0.5066723000 2 C9_0 C -0.5798048699 0.0257890150 0.6404529652 C3 -0.4854364000 2 C1_0 C -0.9971221614 -0.1564871914 0.7252475974 C4 -0.1639421000 3 C10_0 C -0.6879927313 -0.0734881861 0.6909943017 C3 -0.1193350000 2 C2_0 C -0.6444895832 0.2849803212 0.4830568709 C3 0.4659746000 2 H0_0 H -0.4553701818 0.2033922564 0.5279407580 H 0.3325750000 0 C0_0 C -0.4097393421 0.0521359256 0.6431512653 C2 0.5043514000 1 H1_0 H -1.0846290469 -0.0675083795 0.7556156632 H 0.0677642000 0 H2_0 H -0.9523277166 -0.2406045320 0.7632460612 H 0.0677642000 0 H3_0 H -1.0681923547 -0.2299731251 0.6921764911 H 0.0677642000 0 H8_0 H -0.6441699717 -0.1456134531 0.7324764885 H 0.1201610000 0 C3_0 C -0.5321751170 0.3754073902 0.4298965909 C3 -0.3694294000 2 C7_0 C -0.8163453771 0.2974575221 0.4798938361 C3 -0.1393062000 2 N2_0 N -0.2696284889 0.0769769359 0.6472146806 N -0.4826460000 1 N1_0 N -0.3547549717 0.3759747222 0.4268897985 N 0.6580224000 2 C4_0 C -0.5930626137 0.4718890303 0.3783544675 C3 -0.0094750000 2 C6_0 C -0.8736820574 0.3935534274 0.4289743473 C3 -0.1201610000 2 H7_0 H -0.9080209488 0.2328360043 0.5186867121 H 0.1201610000 0 O0_0 O -0.2925213000 0.2914352866 0.4720811488 O1 -0.3770620000 2 O1_0 O -0.2644662027 0.4604475536 0.3804223363 O1 -0.3770620000 2 C5_0 C -0.7622294429 0.4824236071 0.3778919558 C3 -0.1201610000 2 H4_0 H -0.5018136957 0.5381666402 0.3398038782 H 0.1201610000 0 H6_0 H -1.0076855515 0.3998723201 0.4292254283 H 0.1201610000 0 H5_0 H -0.8091778681 0.5600100425 0.3389970726 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1914 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 4.6920094920 _cell_length_b 6.7289117427 _cell_length_c 37.9070799226 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4004054180 1.0755145690 0.3380971104 S2 -0.0456008000 3 C8_0 C 0.6278644950 1.2669908302 0.3494260112 C3 0.4517458000 2 C11_0 C 0.2990441302 1.1904261686 0.2989014357 C3 0.0995224000 2 N0_0 N 0.7967153319 1.2795745868 0.3788061442 N -0.5066723000 2 C9_0 C 0.6215359374 1.4162642662 0.3235383933 C3 -0.4854364000 2 C1_0 C 0.0970718926 1.0908655502 0.2742060425 C4 -0.1639421000 3 C10_0 C 0.4329644052 1.3698818571 0.2951466524 C3 -0.1193350000 2 C2_0 C 0.8440048531 1.1512483526 0.4063007995 C3 0.4659746000 2 H0_0 H 0.9228440521 1.4056793836 0.3810800302 H 0.3325750000 0 C0_0 C 0.7945570095 1.5867410292 0.3254781235 C2 0.5043514000 1 H1_0 H -0.1161253092 1.0734970614 0.2857924324 H 0.0677642000 0 H2_0 H 0.1711980033 0.9413875203 0.2670647108 H 0.0677642000 0 H3_0 H 0.0789884691 1.1787159158 0.2499398732 H 0.0677642000 0 H8_0 H 0.3994755658 1.4678094833 0.2727002208 H 0.1201610000 0 C3_0 C 1.0456894250 1.2021535011 0.4333563807 C3 -0.3694294000 2 C7_0 C 0.7020351505 0.9673835765 0.4099847761 C3 -0.1393062000 2 N2_0 N 0.9445253995 1.7255645645 0.3273911428 N -0.4826460000 1 N1_0 N 1.2163172507 1.3787966138 0.4319927258 N 0.6580224000 2 C4_0 C 1.0891346508 1.0764509187 0.4624774629 C3 -0.0094750000 2 C6_0 C 0.7503958976 0.8445885136 0.4386486931 C3 -0.1201610000 2 H7_0 H 0.5501850699 0.9187102992 0.3901369537 H 0.1201610000 0 O0_0 O 1.1824310606 1.5012015509 0.4068797376 O1 -0.3770620000 2 O1_0 O 1.3990169278 1.4083082280 0.4553947497 O1 -0.3770620000 2 C5_0 C 0.9427838533 0.8992414254 0.4653356121 C3 -0.1201610000 2 H4_0 H 1.2414361126 1.1234689987 0.4824176897 H 0.1201610000 0 H6_0 H 0.6337727098 0.7046706498 0.4403270217 H 0.1201610000 0 H5_0 H 0.9776154922 0.8032858834 0.4880524071 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1915 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 3.8882533458 _cell_length_b 15.0865124806 _cell_length_c 41.9922681951 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3136853931 0.8452304664 0.0845586468 S2 -0.0456008000 3 C8_0 C 0.1919781125 0.7384081688 0.0942067643 C3 0.4517458000 2 C11_0 C 0.1738842689 0.8344935717 0.0454536282 C3 0.0995224000 2 N0_0 N 0.2389317861 0.6957048261 0.1227055694 N -0.5066723000 2 C9_0 C 0.0426443585 0.6965287876 0.0677385600 C3 -0.4854364000 2 C1_0 C 0.2055934845 0.9097839204 0.0226663934 C4 -0.1639421000 3 C10_0 C 0.0370560021 0.7522055167 0.0402503828 C3 -0.1193350000 2 C2_0 C 0.3782456503 0.7235360863 0.1509450866 C3 0.4659746000 2 H0_0 H 0.1748744812 0.6289966442 0.1234915734 H 0.3325750000 0 C0_0 C -0.0911095335 0.6099338186 0.0690748867 C2 0.5043514000 1 H1_0 H 0.0825429242 0.9696090141 0.0322752785 H 0.0677642000 0 H2_0 H 0.0805276697 0.8924389350 0.0000652926 H 0.0677642000 0 H3_0 H 0.4754809405 0.9264173708 0.0177584020 H 0.0677642000 0 H8_0 H -0.0707933261 0.7317792565 0.0175139177 H 0.1201610000 0 C3_0 C 0.4353593124 0.6613154364 0.1762489666 C3 -0.3694294000 2 C7_0 C 0.4710854877 0.8125352322 0.1569127239 C3 -0.1393062000 2 N2_0 N -0.2063022652 0.5382969496 0.0707973404 N -0.4826460000 1 N1_0 N 0.3340573739 0.5699096314 0.1742741543 N 0.6580224000 2 C4_0 C 0.5889414635 0.6883511388 0.2049572661 C3 -0.0094750000 2 C6_0 C 0.6183832017 0.8379732103 0.1854550185 C3 -0.1201610000 2 H7_0 H 0.4184821670 0.8637810166 0.1393771807 H 0.1201610000 0 O0_0 O 0.1803319925 0.5424904360 0.1494878755 O1 -0.3770620000 2 O1_0 O 0.3944085541 0.5196361291 0.1971346876 O1 -0.3770620000 2 C5_0 C 0.6815083637 0.7757497450 0.2096449906 C3 -0.1201610000 2 H4_0 H 0.6298897128 0.6380086750 0.2231289364 H 0.1201610000 0 H6_0 H 0.6839077546 0.9074370561 0.1890222502 H 0.1201610000 0 H5_0 H 0.7983108544 0.7963834385 0.2319945726 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1916 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 21.0344565072 _cell_length_b 4.7527587988 _cell_length_c 11.7539304499 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.2088143573 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0834217789 0.4398909637 0.6064783044 S2 -0.0456008000 3 C8_0 C -0.1120430167 0.2372606929 0.7098430944 C3 0.4517458000 2 C11_0 C -0.0200013986 0.5733680406 0.7041932030 C3 0.0995224000 2 N0_0 N -0.1667661430 0.0731346193 0.6823447291 N -0.5066723000 2 C9_0 C -0.0724618444 0.2715645428 0.8164228641 C3 -0.4854364000 2 C1_0 C 0.0266973375 0.7781195521 0.6675751775 C4 -0.1639421000 3 C10_0 C -0.0210847751 0.4670436950 0.8121840763 C3 -0.1193350000 2 C2_0 C -0.2195260874 0.0759230664 0.7383337934 C3 0.4659746000 2 H0_0 H -0.1730190235 -0.0389758424 0.6066712891 H 0.3325750000 0 C0_0 C -0.0802094185 0.1166616180 0.9157681361 C2 0.5043514000 1 H1_0 H 0.0022847104 0.9462515294 0.6130833072 H 0.0677642000 0 H2_0 H 0.0611020803 0.6763886857 0.6193755629 H 0.0677642000 0 H3_0 H 0.0545140601 0.8755869140 0.7443788586 H 0.0677642000 0 H8_0 H 0.0136083981 0.5264184272 0.8871734139 H 0.1201610000 0 C3_0 C -0.2736635342 -0.1058018777 0.7063095885 C3 -0.3694294000 2 C7_0 C -0.2239093229 0.2678101529 0.8286736593 C3 -0.1393062000 2 N2_0 N -0.0857981895 -0.0131996965 0.9982016327 N -0.4826460000 1 N1_0 N -0.2771997911 -0.3038593964 0.6132967799 N 0.6580224000 2 C4_0 C -0.3264935617 -0.1004217749 0.7657975321 C3 -0.0094750000 2 C6_0 C -0.2766921533 0.2721756266 0.8852934322 C3 -0.1201610000 2 H7_0 H -0.1852168665 0.4190240254 0.8523002505 H 0.1201610000 0 O0_0 O -0.2282694616 -0.3438021906 0.5668678400 O1 -0.3770620000 2 O1_0 O -0.3291141250 -0.4312640280 0.5811576015 O1 -0.3770620000 2 C5_0 C -0.3280741585 0.0835371478 0.8560171177 C3 -0.1201610000 2 H4_0 H -0.3655539243 -0.2475610355 0.7387040417 H 0.1201610000 0 H6_0 H -0.2785126076 0.4262910683 0.9533299242 H 0.1201610000 0 H5_0 H -0.3686864346 0.0877645893 0.9026769772 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1917 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 20.8952493164 _cell_length_b 32.4987819960 _cell_length_c 7.0280458329 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3314229433 0.4154275669 -0.6443464370 S2 -0.0456008000 3 C8_0 C -0.3215930940 0.4669874640 -0.5888668094 C3 0.4517458000 2 C11_0 C -0.4143734473 0.4197572204 -0.6554572997 C3 0.0995224000 2 N0_0 N -0.2645239640 0.4878600167 -0.5739354842 N -0.5066723000 2 C9_0 C -0.3812707253 0.4865100978 -0.5778562117 C3 -0.4854364000 2 C1_0 C -0.4559365615 0.3841927448 -0.7058016146 C4 -0.1639421000 3 C10_0 C -0.4331371709 0.4591132573 -0.6159001095 C3 -0.1193350000 2 C2_0 C -0.2029437227 0.4738118559 -0.5551365857 C3 0.4659746000 2 H0_0 H -0.2656656736 0.5194489017 -0.5933497234 H 0.3325750000 0 C0_0 C -0.3894396761 0.5287542021 -0.5397238877 C2 0.5043514000 1 H1_0 H -0.5061837764 0.3928850535 -0.6854480378 H 0.0677642000 0 H2_0 H -0.4457079270 0.3571118738 -0.6178795540 H 0.0677642000 0 H3_0 H -0.4489971145 0.3747182582 -0.8544694954 H 0.0677642000 0 H8_0 H -0.4831704741 0.4680923227 -0.6126069309 H 0.1201610000 0 C3_0 C -0.1498359722 0.5013118302 -0.5780541030 C3 -0.3694294000 2 C7_0 C -0.1882171545 0.4324421282 -0.5107616368 C3 -0.1393062000 2 N2_0 N -0.3982738928 0.5637533620 -0.5096975792 N -0.4826460000 1 N1_0 N -0.1575079499 0.5442226135 -0.6191530800 N 0.6580224000 2 C4_0 C -0.0866680784 0.4868347287 -0.5628613451 C3 -0.0094750000 2 C6_0 C -0.1256246425 0.4188685765 -0.4961034219 C3 -0.1201610000 2 H7_0 H -0.2270480093 0.4110178715 -0.4819972295 H 0.1201610000 0 O0_0 O -0.1092510641 0.5661575054 -0.6429827108 O1 -0.3770620000 2 O1_0 O -0.2135513639 0.5591106064 -0.6312803606 O1 -0.3770620000 2 C5_0 C -0.0740978842 0.4460206806 -0.5244471586 C3 -0.1201610000 2 H4_0 H -0.0487933415 0.5092545736 -0.5841827558 H 0.1201610000 0 H6_0 H -0.1168889108 0.3866752368 -0.4605716635 H 0.1201610000 0 H5_0 H -0.0249272437 0.4350407257 -0.5155559966 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1918 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.4566790608 _cell_length_b 28.7496662073 _cell_length_c 8.4694501939 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.0663769144 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0962298004 0.0951560397 0.9551164277 S2 -0.0456008000 3 C8_0 C 0.0388070298 0.0999954138 0.7357600223 C3 0.4517458000 2 C11_0 C 0.1606756367 0.0601742147 0.9607716265 C3 0.0995224000 2 N0_0 N -0.0546481865 0.1257991236 0.6340828414 N -0.5066723000 2 C9_0 C 0.2731740175 0.0739767037 0.6698544874 C3 -0.4854364000 2 C1_0 C 0.1702651045 0.0441301698 1.1255782654 C4 -0.1639421000 3 C10_0 C 0.3391722349 0.0519330692 0.7997146300 C3 -0.1193350000 2 C2_0 C -0.2655786620 0.1553506767 0.6703099765 C3 0.4659746000 2 H0_0 H 0.0597314288 0.1259879459 0.5048872682 H 0.3325750000 0 C0_0 C 0.4305020958 0.0721484197 0.4950979310 C2 0.5043514000 1 H1_0 H 0.3654057435 0.0291402611 1.1022145861 H 0.0677642000 0 H2_0 H 0.0170775824 0.0181140909 1.1878620093 H 0.0677642000 0 H3_0 H 0.1416314045 0.0731988590 1.2144923738 H 0.0677642000 0 H8_0 H 0.5153591307 0.0307656241 0.7724084920 H 0.1201610000 0 C3_0 C -0.3084005311 0.1798736651 0.5350443457 C3 -0.3694294000 2 C7_0 C -0.4522060970 0.1629288496 0.8366325836 C3 -0.1393062000 2 N2_0 N 0.5611846382 0.0713358678 0.3494520970 N -0.4826460000 1 N1_0 N -0.1297366118 0.1772484659 0.3610446278 N 0.6580224000 2 C4_0 C -0.5314068243 0.2083844742 0.5682594922 C3 -0.0094750000 2 C6_0 C -0.6709557624 0.1910838448 0.8664190918 C3 -0.1201610000 2 H7_0 H -0.4296726426 0.1458206840 0.9448467577 H 0.1201610000 0 O0_0 O -0.1764995376 0.2004770681 0.2510360023 O1 -0.3770620000 2 O1_0 O 0.0755539256 0.1520563423 0.3217834894 O1 -0.3770620000 2 C5_0 C -0.7131020274 0.2139220978 0.7320015251 C3 -0.1201610000 2 H4_0 H -0.5545641870 0.2255748750 0.4603588349 H 0.1201610000 0 H6_0 H -0.8130857392 0.1947412635 0.9966231644 H 0.1201610000 0 H5_0 H -0.8872382424 0.2355125046 0.7554247787 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1919 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.6224701838 _cell_length_b 24.4854761862 _cell_length_c 9.0770719782 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.0113308464 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2957742688 0.9778183070 0.1771754345 S2 -0.0456008000 3 C8_0 C -0.4656576249 0.9348465320 0.2766201707 C3 0.4517458000 2 C11_0 C -0.4619963035 1.0352291935 0.2158302306 C3 0.0995224000 2 N0_0 N -0.4372251027 0.8799066054 0.2985886328 N -0.5066723000 2 C9_0 C -0.6457617622 0.9649334347 0.3380363724 C3 -0.4854364000 2 C1_0 C -0.3912295027 1.0898850005 0.1620737643 C4 -0.1639421000 3 C10_0 C -0.6411578479 1.0217462845 0.3018432824 C3 -0.1193350000 2 C2_0 C -0.2864775867 0.8421672382 0.2462841883 C3 0.4659746000 2 H0_0 H -0.5480578773 0.8616946513 0.3703718856 H 0.3325750000 0 C0_0 C -0.8073309160 0.9401207785 0.4277854407 C2 0.5043514000 1 H1_0 H -0.3628642268 1.0892043053 0.0437554615 H 0.0677642000 0 H2_0 H -0.2260737513 1.1043660180 0.2239525872 H 0.0677642000 0 H3_0 H -0.5311869190 1.1199471911 0.1778041053 H 0.0677642000 0 H8_0 H -0.7656374189 1.0511103490 0.3424192384 H 0.1201610000 0 C3_0 C -0.3051627155 0.7858896054 0.2881030852 C3 -0.3694294000 2 C7_0 C -0.1104734447 0.8550113039 0.1497390946 C3 -0.1393062000 2 N2_0 N -0.9377205242 0.9178027578 0.5018128849 N -0.4826460000 1 N1_0 N -0.4751605322 0.7672161862 0.3854298510 N 0.6580224000 2 C4_0 C -0.1547869374 0.7460662750 0.2344302635 C3 -0.0094750000 2 C6_0 C 0.0365520297 0.8151131842 0.0991354292 C3 -0.1201610000 2 H7_0 H -0.0892989264 0.8970201956 0.1142349640 H 0.1201610000 0 O0_0 O -0.6024409625 0.8019435274 0.4466033245 O1 -0.3770620000 2 O1_0 O -0.4951746156 0.7173544315 0.4091235260 O1 -0.3770620000 2 C5_0 C 0.0159516941 0.7601561852 0.1410467500 C3 -0.1201610000 2 H4_0 H -0.1772345713 0.7040992505 0.2697187820 H 0.1201610000 0 H6_0 H 0.1718216592 0.8260569425 0.0253298023 H 0.1201610000 0 H5_0 H 0.1331971200 0.7295162875 0.0993013346 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1920 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 78.9574195227 _cell_length_b 15.7895478511 _cell_length_c 3.9007652780 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0781168283 -0.0375263975 -0.6451472072 S2 -0.0456008000 3 C8_0 C -0.0733480035 -0.1439951093 -0.6804684029 C3 0.4517458000 2 C11_0 C -0.0978865333 -0.0503000649 -0.8349629440 C3 0.0995224000 2 N0_0 N -0.0590507386 -0.1844736621 -0.5664736548 N -0.5066723000 2 C9_0 C -0.0867071578 -0.1874525281 -0.8404258441 C3 -0.4854364000 2 C1_0 C -0.1095604848 0.0224798486 -0.8925873416 C4 -0.1639421000 3 C10_0 C -0.1004822901 -0.1329059250 -0.9256566276 C3 -0.1193350000 2 C2_0 C -0.0448004145 -0.1552542126 -0.4036542235 C3 0.4659746000 2 H0_0 H -0.0586752115 -0.2498495432 -0.5949577919 H 0.3325750000 0 C0_0 C -0.0863479581 -0.2749250182 -0.9080404485 C2 0.5043514000 1 H1_0 H -0.1039255356 0.0698956773 -1.0646524801 H 0.0677642000 0 H2_0 H -0.1126879260 0.0553880592 -0.6528925639 H 0.0677642000 0 H3_0 H -0.1213345584 -0.0014923786 -1.0064095684 H 0.0677642000 0 H8_0 H -0.1118334226 -0.1545705907 -1.0568655770 H 0.1201610000 0 C3_0 C -0.0320902783 -0.2137902901 -0.2895205786 C3 -0.3694294000 2 C7_0 C -0.0417626087 -0.0685243217 -0.3384933481 C3 -0.1393062000 2 N2_0 N -0.0859771140 -0.3477421774 -0.9653390058 N -0.4826460000 1 N1_0 N -0.0335156700 -0.3037174500 -0.3367048650 N 0.6580224000 2 C4_0 C -0.0173991027 -0.1846917105 -0.1232201843 C3 -0.0094750000 2 C6_0 C -0.0271884140 -0.0413315405 -0.1747922379 C3 -0.1201610000 2 H7_0 H -0.0508284782 -0.0209621831 -0.4214930173 H 0.1201610000 0 O0_0 O -0.0459333255 -0.3333110258 -0.5044775976 O1 -0.3770620000 2 O1_0 O -0.0224493818 -0.3510884272 -0.2128759916 O1 -0.3770620000 2 C5_0 C -0.0148253257 -0.0993757443 -0.0664783180 C3 -0.1201610000 2 H4_0 H -0.0082152014 -0.2316869236 -0.0400388926 H 0.1201610000 0 H6_0 H -0.0255753220 0.0262619835 -0.1292320056 H 0.1201610000 0 H5_0 H -0.0034006177 -0.0786074263 0.0647719800 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1921 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4_1/a' _symmetry_Int_Tables_number 88 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -y,x+1/2,z+1/4 4 y+1/2,-x,z+3/4 5 -x,-y+1/2,-z+1/4 6 x+1/2,y,-z+3/4 7 y,-x,-z 8 -y+1/2,x+1/2,-z+1/2 9 x+1/2,y+1/2,z+1/2 10 -x,-y,z 11 -y+1/2,x,z+3/4 12 y,-x+1/2,z+1/4 13 -x+1/2,-y,-z+3/4 14 x,y+1/2,-z+1/4 15 y+1/2,-x+1/2,-z+1/2 16 -y,x,-z _cell_length_a 23.1237259249 _cell_length_b 23.1237259249 _cell_length_c 9.0436902170 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8460822827 -0.5454911398 -1.1676749132 S2 -0.0456008000 3 C8_0 C 0.8048032172 -0.4915313431 -1.2474248198 C3 0.4517458000 2 C11_0 C 0.8837737223 -0.4972346095 -1.0562190525 C3 0.0995224000 2 N0_0 N 0.7619278308 -0.4982725232 -1.3503760494 N -0.5066723000 2 C9_0 C 0.8207325178 -0.4375912867 -1.1884086734 C3 -0.4854364000 2 C1_0 C 0.9286317353 -0.5188456406 -0.9517957279 C4 -0.1639421000 3 C10_0 C 0.8656364304 -0.4417767239 -1.0801964890 C3 -0.1193350000 2 C2_0 C 0.7415410303 -0.5460606215 -1.4235200768 C3 0.4659746000 2 H0_0 H 0.7402041507 -0.4611891398 -1.3835914955 H 0.3325750000 0 C0_0 C 0.7947240805 -0.3850115304 -1.2308301926 C2 0.5043514000 1 H1_0 H 0.9106566334 -0.5497900141 -0.8718434405 H 0.0677642000 0 H2_0 H 0.9466934525 -0.4821268904 -0.8905225203 H 0.0677642000 0 H3_0 H 0.9640696478 -0.5409892948 -1.0094754660 H 0.0677642000 0 H8_0 H 0.8835875132 -0.4046919295 -1.0218164353 H 0.1201610000 0 C3_0 C 0.6974700790 -0.5398902720 -1.5342780494 C3 -0.3694294000 2 C7_0 C 0.7618983807 -0.6027002913 -1.3971321338 C3 -0.1393062000 2 N2_0 N 0.7736164246 -0.3409974466 -1.2656567406 N -0.4826460000 1 N1_0 N 0.6708882098 -0.4854460773 -1.5677331463 N 0.6580224000 2 C4_0 C 0.6782182366 -0.5881463981 -1.6153061574 C3 -0.0094750000 2 C6_0 C 0.7415322154 -0.6496623402 -1.4766975326 C3 -0.1201610000 2 H7_0 H 0.7938188657 -0.6106368031 -1.3113909182 H 0.1201610000 0 O0_0 O 0.6325519007 -0.4829528941 -1.6649111147 O1 -0.3770620000 2 O1_0 O 0.6862071493 -0.4405474665 -1.4973088839 O1 -0.3770620000 2 C5_0 C 0.6998939823 -0.6427326350 -1.5883006479 C3 -0.1201610000 2 H4_0 H 0.6457752870 -0.5806647671 -1.7000855201 H 0.1201610000 0 H6_0 H 0.7585821008 -0.6925208797 -1.4512159776 H 0.1201610000 0 H5_0 H 0.6849965945 -0.6798942307 -1.6517162314 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1922 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8875921590 _cell_length_b 17.9625841700 _cell_length_c 17.8350974585 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.6214439771 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4291971275 0.2958915438 0.0462728654 S2 -0.0456008000 3 C8_0 C -0.4404136494 0.3085873242 0.1416645174 C3 0.4517458000 2 C11_0 C -0.5696003770 0.2034984113 0.0437286206 C3 0.0995224000 2 N0_0 N -0.3428155224 0.3703774262 0.1880615190 N -0.5066723000 2 C9_0 C -0.5574851420 0.2430184338 0.1694831048 C3 -0.4854364000 2 C1_0 C -0.6061911130 0.1568007687 -0.0271184212 C4 -0.1639421000 3 C10_0 C -0.6282181336 0.1841855170 0.1132530449 C3 -0.1193350000 2 C2_0 C -0.2211485342 0.4392202997 0.1747776143 C3 0.4659746000 2 H0_0 H -0.3503759926 0.3653909099 0.2455957486 H 0.3325750000 0 C0_0 C -0.5967024794 0.2388032293 0.2454853692 C2 0.5043514000 1 H1_0 H -0.3465428307 0.1476627677 -0.0386285545 H 0.0677642000 0 H2_0 H -0.7835511322 0.1823381296 -0.0800893800 H 0.0677642000 0 H3_0 H -0.7149564044 0.1021325213 -0.0184855847 H 0.0677642000 0 H8_0 H -0.7233139475 0.1292244338 0.1237220158 H 0.1201610000 0 C3_0 C -0.1017439073 0.4913540371 0.2378393324 C3 -0.3694294000 2 C7_0 C -0.2056822057 0.4631661854 0.1003946166 C3 -0.1393062000 2 N2_0 N -0.6273604662 0.2376278494 0.3089698269 N -0.4826460000 1 N1_0 N -0.1130279107 0.4753085403 0.3161973346 N 0.6580224000 2 C4_0 C 0.0261666326 0.5619022942 0.2252267504 C3 -0.0094750000 2 C6_0 C -0.0832627878 0.5335398584 0.0893098834 C3 -0.1201610000 2 H7_0 H -0.2987899258 0.4262178367 0.0503907738 H 0.1201610000 0 O0_0 O -0.2639805422 0.4159478097 0.3286366261 O1 -0.3770620000 2 O1_0 O 0.0207039674 0.5203317377 0.3696677711 O1 -0.3770620000 2 C5_0 C 0.0352398295 0.5837505524 0.1515206700 C3 -0.1201610000 2 H4_0 H 0.1125661756 0.5990914250 0.2752157767 H 0.1201610000 0 H6_0 H -0.0827965862 0.5502717043 0.0306279724 H 0.1201610000 0 H5_0 H 0.1299462318 0.6390519115 0.1423529765 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1923 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 19.6166418980 _cell_length_b 8.3478075208 _cell_length_c 15.9836331236 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.5547667514 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0701549969 1.4312687762 -0.6191621762 S2 -0.0456008000 3 C8_0 C 0.1065080016 1.5303138963 -0.5166334166 C3 0.4517458000 2 C11_0 C 0.0386489125 1.2719756302 -0.5734488533 C3 0.0995224000 2 N0_0 N 0.1370743838 1.6803437468 -0.5006765729 N -0.5066723000 2 C9_0 C 0.0952344156 1.4401054749 -0.4490103231 C3 -0.4854364000 2 C1_0 C -0.0016232134 1.1360588839 -0.6323950503 C4 -0.1639421000 3 C10_0 C 0.0563211649 1.2944196718 -0.4827436263 C3 -0.1193350000 2 C2_0 C 0.1562915203 1.7847567134 -0.5542402694 C3 0.4659746000 2 H0_0 H 0.1448560504 1.7314481774 -0.4384926815 H 0.3325750000 0 C0_0 C 0.1191972447 1.4958812939 -0.3591875746 C2 0.5043514000 1 H1_0 H 0.0332762015 1.0709261653 -0.6608338091 H 0.0677642000 0 H2_0 H -0.0514348236 1.1771534557 -0.6887820663 H 0.0677642000 0 H3_0 H -0.0197520499 1.0517196226 -0.5924677858 H 0.0677642000 0 H8_0 H 0.0424579019 1.2096394394 -0.4399978191 H 0.1201610000 0 C3_0 C 0.1798392833 1.9442548439 -0.5229824895 C3 -0.3694294000 2 C7_0 C 0.1557045416 1.7425498372 -0.6401260446 C3 -0.1393062000 2 N2_0 N 0.1397973192 1.5489861804 -0.2857514975 N -0.4826460000 1 N1_0 N 0.1866739534 2.0003208435 -0.4349825274 N 0.6580224000 2 C4_0 C 0.1971081639 2.0542728977 -0.5784454336 C3 -0.0094750000 2 C6_0 C 0.1740994950 1.8525998528 -0.6930486470 C3 -0.1201610000 2 H7_0 H 0.1431682574 1.6202122686 -0.6650047311 H 0.1201610000 0 O0_0 O 0.2113595377 2.1365059483 -0.4097346043 O1 -0.3770620000 2 O1_0 O 0.1665623558 1.9097014993 -0.3848613103 O1 -0.3770620000 2 C5_0 C 0.1934524491 2.0107483663 -0.6634651019 C3 -0.1201610000 2 H4_0 H 0.2132655178 2.1748470929 -0.5531916127 H 0.1201610000 0 H6_0 H 0.1745694222 1.8150603116 -0.7581946502 H 0.1201610000 0 H5_0 H 0.2064829268 2.0970996790 -0.7061590700 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1924 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.1402941707 _cell_length_b 8.3582153130 _cell_length_c 22.4842360936 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3716795621 0.0674888379 0.6584608526 S2 -0.0456008000 3 C8_0 C -0.3740213267 -0.1046131388 0.6159044162 C3 0.4517458000 2 C11_0 C -0.3739824458 -0.0375764300 0.7250685807 C3 0.0995224000 2 N0_0 N -0.3709993366 -0.1143981603 0.5551498880 N -0.5066723000 2 C9_0 C -0.3788485296 -0.2394119494 0.6531176150 C3 -0.4854364000 2 C1_0 C -0.3697056211 0.0508762977 0.7826152648 C4 -0.1639421000 3 C10_0 C -0.3783229961 -0.1988755188 0.7149530098 C3 -0.1193350000 2 C2_0 C -0.3721578133 0.0021274452 0.5122306281 C3 0.4659746000 2 H0_0 H -0.3696177586 -0.2277392022 0.5365984542 H 0.3325750000 0 C0_0 C -0.3854707398 -0.3963927584 0.6307781394 C2 0.5043514000 1 H1_0 H -0.4279725074 0.1451865990 0.7848193209 H 0.0677642000 0 H2_0 H -0.2953805524 0.1092300384 0.7892148364 H 0.0677642000 0 H3_0 H -0.3820503673 -0.0328606834 0.8195072156 H 0.0677642000 0 H8_0 H -0.3810960724 -0.2870841903 0.7505573611 H 0.1201610000 0 C3_0 C -0.3684654836 -0.0393414923 0.4502698540 C3 -0.3694294000 2 C7_0 C -0.3789358693 0.1665759739 0.5258274910 C3 -0.1393062000 2 N2_0 N -0.3918279882 -0.5262045547 0.6114960235 N -0.4826460000 1 N1_0 N -0.3667176037 -0.2019242764 0.4296598469 N 0.6580224000 2 C4_0 C -0.3687968859 0.0803048609 0.4062854969 C3 -0.0094750000 2 C6_0 C -0.3816991634 0.2820393181 0.4818044757 C3 -0.1201610000 2 H7_0 H -0.3841231445 0.2084913208 0.5714575741 H 0.1201610000 0 O0_0 O -0.3681158171 -0.3145529706 0.4672945607 O1 -0.3770620000 2 O1_0 O -0.3642034860 -0.2289924463 0.3751916505 O1 -0.3770620000 2 C5_0 C -0.3756081032 0.2399206274 0.4215705670 C3 -0.1201610000 2 H4_0 H -0.3647462168 0.0421893605 0.3601136365 H 0.1201610000 0 H6_0 H -0.3886411978 0.4071130193 0.4946983604 H 0.1201610000 0 H5_0 H -0.3766195337 0.3322815460 0.3876019085 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1925 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 12.9784469666 _cell_length_b 3.9601015008 _cell_length_c 24.0731053621 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.6355151416 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0147519187 0.0562593965 0.6715406203 S2 -0.0456008000 3 C8_0 C -0.1114821345 0.2106038422 0.6307899012 C3 0.4517458000 2 C11_0 C 0.0667762072 0.0877038199 0.6137890205 C3 0.0995224000 2 N0_0 N -0.1859763348 0.2744356902 0.6596436479 N -0.5066723000 2 C9_0 C -0.1141812763 0.2736167991 0.5732429787 C3 -0.4854364000 2 C1_0 C 0.1818971882 -0.0000518902 0.6205601166 C4 -0.1639421000 3 C10_0 C -0.0119942328 0.2024904372 0.5647181021 C3 -0.1193350000 2 C2_0 C -0.2941122670 0.1911916186 0.6441041727 C3 0.4659746000 2 H0_0 H -0.1591568539 0.3867152645 0.7004757558 H 0.3325750000 0 C0_0 C -0.2024797813 0.4129454542 0.5284197694 C2 0.5043514000 1 H1_0 H 0.1994139154 -0.2673428880 0.6315273801 H 0.0677642000 0 H2_0 H 0.2393458297 0.1464286326 0.6557682722 H 0.0677642000 0 H3_0 H 0.1985307667 0.0550803522 0.5795741103 H 0.0677642000 0 H8_0 H 0.0024185827 0.2439240219 0.5231558830 H 0.1201610000 0 C3_0 C -0.3570783082 0.2815740195 0.6810577575 C3 -0.3694294000 2 C7_0 C -0.3473656486 0.0080320901 0.5927395662 C3 -0.1393062000 2 N2_0 N -0.2736116245 0.5300430378 0.4901643693 N -0.4826460000 1 N1_0 N -0.3123288281 0.4701582713 0.7340971546 N 0.6580224000 2 C4_0 C -0.4674085006 0.1900334045 0.6661779761 C3 -0.0094750000 2 C6_0 C -0.4557626849 -0.0807347811 0.5790549703 C3 -0.1201610000 2 H7_0 H -0.3020076626 -0.0698397917 0.5639920426 H 0.1201610000 0 O0_0 O -0.3709042451 0.5460389800 0.7642629008 O1 -0.3770620000 2 O1_0 O -0.2128519104 0.5593733542 0.7497228866 O1 -0.3770620000 2 C5_0 C -0.5168483700 0.0103456868 0.6155303800 C3 -0.1201610000 2 H4_0 H -0.5119514589 0.2665477841 0.6954593455 H 0.1201610000 0 H6_0 H -0.4939455001 -0.2280581143 0.5395669586 H 0.1201610000 0 H5_0 H -0.6020077893 -0.0610906821 0.6037834388 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1926 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.7190335973 _cell_length_b 7.9525149674 _cell_length_c 15.9930259675 _cell_angle_alpha 90.0000000000 _cell_angle_beta 49.4718599865 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5686882464 0.9316795304 0.7238378683 S2 -0.0456008000 3 C8_0 C -0.6062848234 1.0392304328 0.6787427229 C3 0.4517458000 2 C11_0 C -0.5370387802 0.7708550160 0.6282748611 C3 0.0995224000 2 N0_0 N -0.6380930816 1.1939778941 0.7128362366 N -0.5066723000 2 C9_0 C -0.5946930282 0.9506556068 0.5924218935 C3 -0.4854364000 2 C1_0 C -0.4962655112 0.6280884340 0.6244357589 C4 -0.1639421000 3 C10_0 C -0.5550394949 0.7994868872 0.5647493339 C3 -0.1193350000 2 C2_0 C -0.6552192404 1.2982024401 0.7953732507 C3 0.4659746000 2 H0_0 H -0.6484361763 1.2502709177 0.6661164601 H 0.3325750000 0 C0_0 C -0.6178668579 1.0129823938 0.5380419385 C2 0.5043514000 1 H1_0 H -0.5301154464 0.5461917278 0.6971297331 H 0.0677642000 0 H2_0 H -0.4518370160 0.6726164866 0.6186335808 H 0.0677642000 0 H3_0 H -0.4730034526 0.5523567897 0.5506630882 H 0.0677642000 0 H8_0 H -0.5406711385 0.7158199696 0.4992307108 H 0.1201610000 0 C3_0 C -0.6798265223 1.4660693715 0.8046108145 C3 -0.3694294000 2 C7_0 C -0.6505772660 1.2474640376 0.8751412748 C3 -0.1393062000 2 N2_0 N -0.6372267248 1.0703865561 0.4939298326 N -0.4826460000 1 N1_0 N -0.6892999777 1.5324747396 0.7312303570 N 0.6580224000 2 C4_0 C -0.6947680273 1.5756717126 0.8861903714 C3 -0.0094750000 2 C6_0 C -0.6658597875 1.3576141471 0.9551080058 C3 -0.1201610000 2 H7_0 H -0.6374149348 1.1180364649 0.8776834465 H 0.1201610000 0 O0_0 O -0.7165750451 1.6737007973 0.7493329465 O1 -0.3770620000 2 O1_0 O -0.6687647266 1.4460126761 0.6484177672 O1 -0.3770620000 2 C5_0 C -0.6867620883 1.5239905547 0.9601274394 C3 -0.1201610000 2 H4_0 H -0.7119243887 1.7023411216 0.8880125505 H 0.1201610000 0 H6_0 H -0.6625773215 1.3136565020 1.0162734144 H 0.1201610000 0 H5_0 H -0.6966152914 1.6102337817 1.0215630293 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1927 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.7431444704 _cell_length_b 17.2607375108 _cell_length_c 21.0344122756 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5151712949 0.4274637083 0.8910336935 S2 -0.0456008000 3 C8_0 C 0.5329706171 0.3430856554 0.8472173934 C3 0.4517458000 2 C11_0 C 0.5332984908 0.4864524664 0.8243943850 C3 0.0995224000 2 N0_0 N 0.5254725924 0.2681520336 0.8686457823 N -0.5066723000 2 C9_0 C 0.5507635991 0.3615392967 0.7824277022 C3 -0.4854364000 2 C1_0 C 0.5228878359 0.5723449547 0.8312191238 C4 -0.1639421000 3 C10_0 C 0.5511536399 0.4429205663 0.7703382658 C3 -0.1193350000 2 C2_0 C 0.5217396074 0.2370898824 0.9283646169 C3 0.4659746000 2 H0_0 H 0.5163583481 0.2252679678 0.8341565981 H 0.3325750000 0 C0_0 C 0.5651498622 0.3038140776 0.7353642402 C2 0.5043514000 1 H1_0 H 0.5709503276 0.5912682637 0.8786475182 H 0.0677642000 0 H2_0 H 0.3716595411 0.5941229292 0.8234768285 H 0.0677642000 0 H3_0 H 0.6181695218 0.6005482374 0.7959108664 H 0.0677642000 0 H8_0 H 0.5627143430 0.4679832502 0.7229568791 H 0.1201610000 0 C3_0 C 0.5086799075 0.1546036634 0.9369825178 C3 -0.3694294000 2 C7_0 C 0.5309848513 0.2826333828 0.9842255606 C3 -0.1393062000 2 N2_0 N 0.5764549485 0.2544601951 0.6973176266 N -0.4826460000 1 N1_0 N 0.4925061366 0.1015812432 0.8848269506 N 0.6580224000 2 C4_0 C 0.5087191455 0.1222473296 0.9983857513 C3 -0.0094750000 2 C6_0 C 0.5304103443 0.2494571588 1.0439569163 C3 -0.1201610000 2 H7_0 H 0.5420662348 0.3452271780 0.9802199142 H 0.1201610000 0 O0_0 O 0.4747762374 0.0306732598 0.8955681282 O1 -0.3770620000 2 O1_0 O 0.4947365753 0.1275878988 0.8284511092 O1 -0.3770620000 2 C5_0 C 0.5199561312 0.1686676698 1.0515885419 C3 -0.1201610000 2 H4_0 H 0.4989967138 0.0597014867 1.0029904724 H 0.1201610000 0 H6_0 H 0.5396871630 0.2857807123 1.0862060861 H 0.1201610000 0 H5_0 H 0.5205184684 0.1430095361 1.0988318697 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1928 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1739742077 _cell_length_b 9.9021447323 _cell_length_c 17.0727138784 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.2755200107 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.6218489878 0.5190811749 -0.6638298039 S2 -0.0456008000 3 C8_0 C -1.7881522015 0.5471196330 -0.6310958587 C3 0.4517458000 2 C11_0 C -1.7463947665 0.3861783272 -0.7343581870 C3 0.0995224000 2 N0_0 N -1.7827594461 0.6434382408 -0.5720871166 N -0.5066723000 2 C9_0 C -1.9370369686 0.4552886711 -0.6747924826 C3 -0.4854364000 2 C1_0 C -1.6699293629 0.3123440985 -0.7855949257 C4 -0.1639421000 3 C10_0 C -1.9101052969 0.3648534703 -0.7327291097 C3 -0.1193350000 2 C2_0 C -1.6446555828 0.7313800100 -0.5166742764 C3 0.4659746000 2 H0_0 H -1.8997848692 0.6519460269 -0.5636343014 H 0.3325750000 0 C0_0 C -2.0941499961 0.4524593731 -0.6617343488 C2 0.5043514000 1 H1_0 H -1.5166143848 0.3202325345 -0.7525582923 H 0.0677642000 0 H2_0 H -1.7293292047 0.3523175983 -0.8542314823 H 0.0677642000 0 H3_0 H -1.7069065745 0.2049705934 -0.7910906997 H 0.0677642000 0 H8_0 H -2.0089713865 0.2849224956 -0.7702215790 H 0.1201610000 0 C3_0 C -1.6765165340 0.8213127360 -0.4595330603 C3 -0.3694294000 2 C7_0 C -1.4668797898 0.7386869505 -0.5114442172 C3 -0.1393062000 2 N2_0 N -2.2264922840 0.4516818187 -0.6520133356 N -0.4826460000 1 N1_0 N -1.8517997185 0.8273802179 -0.4594146940 N 0.6580224000 2 C4_0 C -1.5343981611 0.9089365890 -0.4003121600 C3 -0.0094750000 2 C6_0 C -1.3296677738 0.8270175158 -0.4533547562 C3 -0.1201610000 2 H7_0 H -1.4337652628 0.6729177505 -0.5527592969 H 0.1201610000 0 O0_0 O -1.9858809755 0.7515920185 -0.5122192545 O1 -0.3770620000 2 O1_0 O -1.8701600952 0.9070184099 -0.4078526703 O1 -0.3770620000 2 C5_0 C -1.3621763721 0.9123474228 -0.3968235725 C3 -0.1201610000 2 H4_0 H -1.5647858800 0.9733516451 -0.3575413561 H 0.1201610000 0 H6_0 H -1.1946953581 0.8288538944 -0.4517361283 H 0.1201610000 0 H5_0 H -1.2527952912 0.9805411488 -0.3508911969 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1929 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.7874575234 _cell_length_b 7.9643727958 _cell_length_c 14.7453738189 _cell_angle_alpha 90.0000000000 _cell_angle_beta 54.9423554844 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4159132609 1.0031672131 -0.2883424324 S2 -0.0456008000 3 C8_0 C 0.4441049520 0.7992498038 -0.3067300113 C3 0.4517458000 2 C11_0 C 0.3376736760 0.9514245436 -0.1743562035 C3 0.0995224000 2 N0_0 N 0.5051627116 0.7415900502 -0.3914092544 N -0.5066723000 2 C9_0 C 0.3939131492 0.6950587907 -0.2254265564 C3 -0.4854364000 2 C1_0 C 0.2859052534 1.0829832474 -0.1139779075 C4 -0.1639421000 3 C10_0 C 0.3338139948 0.7835483964 -0.1519122988 C3 -0.1193350000 2 C2_0 C 0.5634896405 0.8252312959 -0.4595241068 C3 0.4659746000 2 H0_0 H 0.5093590934 0.6153971869 -0.4111269221 H 0.3325750000 0 C0_0 C 0.4020954766 0.5231593629 -0.2139780597 C2 0.5043514000 1 H1_0 H 0.2475493088 1.0392470826 -0.0300411580 H 0.0677642000 0 H2_0 H 0.2618527484 1.1113964470 -0.1557528943 H 0.0677642000 0 H3_0 H 0.3069540909 1.1998760753 -0.1075902084 H 0.0677642000 0 H8_0 H 0.2895748924 0.7224158940 -0.0840111414 H 0.1201610000 0 C3_0 C 0.6205002744 0.7387619764 -0.5482975860 C3 -0.3694294000 2 C7_0 C 0.5713857966 0.9974928877 -0.4464837578 C3 -0.1393062000 2 N2_0 N 0.4075753836 0.3808330628 -0.2006584633 N -0.4826460000 1 N1_0 N 0.6191137743 0.5647970024 -0.5726743356 N 0.6580224000 2 C4_0 C 0.6808977866 0.8232812421 -0.6168990085 C3 -0.0094750000 2 C6_0 C 0.6309898564 1.0786367388 -0.5160257260 C3 -0.1201610000 2 H7_0 H 0.5304001462 1.0685034756 -0.3788392272 H 0.1201610000 0 O0_0 O 0.6696189487 0.4992031320 -0.6546299921 O1 -0.3770620000 2 O1_0 O 0.5666108453 0.4808724508 -0.5111303123 O1 -0.3770620000 2 C5_0 C 0.6865145371 0.9919058155 -0.6018771375 C3 -0.1201610000 2 H4_0 H 0.7229581446 0.7517965232 -0.6819624087 H 0.1201610000 0 H6_0 H 0.6339936595 1.2115240407 -0.5019731729 H 0.1201610000 0 H5_0 H 0.7336056837 1.0550999892 -0.6565998949 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1930 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.0038067809 _cell_length_b 24.1039700192 _cell_length_c 12.2252911732 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.2149995810 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4431204477 0.0725871754 0.0692379448 S2 -0.0456008000 3 C8_0 C -0.6536596767 0.1138097700 -0.0283929794 C3 0.4517458000 2 C11_0 C -0.4244772556 0.1244345052 0.1675662675 C3 0.0995224000 2 N0_0 N -0.7682704804 0.0895132687 -0.1265046365 N -0.5066723000 2 C9_0 C -0.7023512827 0.1669064798 0.0134437183 C3 -0.4854364000 2 C1_0 C -0.2723532354 0.1141544903 0.2807805902 C4 -0.1639421000 3 C10_0 C -0.5695154482 0.1720428928 0.1251112315 C3 -0.1193350000 2 C2_0 C -0.7396542992 0.1076645014 -0.2316300652 C3 0.4659746000 2 H0_0 H -0.8766494063 0.0507014339 -0.1251010979 H 0.3325750000 0 C0_0 C -0.8813825622 0.2094147094 -0.0447509705 C2 0.5043514000 1 H1_0 H -0.0213021583 0.0959689944 0.2793989210 H 0.0677642000 0 H2_0 H -0.4238977621 0.0848956166 0.3255504837 H 0.0677642000 0 H3_0 H -0.2510219035 0.1535253860 0.3258871715 H 0.0677642000 0 H8_0 H -0.5910455462 0.2096239601 0.1733379418 H 0.1201610000 0 C3_0 C -0.8867514873 0.0768604273 -0.3230340223 C3 -0.3694294000 2 C7_0 C -0.5605808125 0.1561458897 -0.2550765386 C3 -0.1393062000 2 N2_0 N -1.0317863285 0.2445042359 -0.0928718573 N -0.4826460000 1 N1_0 N -1.0742056291 0.0269734043 -0.3096691411 N 0.6580224000 2 C4_0 C -0.8563899004 0.0949617234 -0.4311174847 C3 -0.0094750000 2 C6_0 C -0.5307430942 0.1728230074 -0.3621880189 C3 -0.1201610000 2 H7_0 H -0.4380467669 0.1798786203 -0.1878579705 H 0.1201610000 0 O0_0 O -1.0907806563 0.0067217551 -0.2140009830 O1 -0.3770620000 2 O1_0 O -1.2201353597 0.0042830290 -0.3910618175 O1 -0.3770620000 2 C5_0 C -0.6812247857 0.1427611799 -0.4511594215 C3 -0.1201610000 2 H4_0 H -0.9708802913 0.0696615701 -0.4972101696 H 0.1201610000 0 H6_0 H -0.3802607847 0.2092833794 -0.3777455499 H 0.1201610000 0 H5_0 H -0.6589375308 0.1570440603 -0.5346466826 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1931 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.0064561924 _cell_length_b 18.4777693980 _cell_length_c 15.9751130527 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.9897842164 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4358014935 0.1777395859 0.8444789365 S2 -0.0456008000 3 C8_0 C -0.5601855162 0.1857120085 0.9505311789 C3 0.4517458000 2 C11_0 C -0.2429372794 0.0945988371 0.8572024057 C3 0.0995224000 2 N0_0 N -0.7475083900 0.2403983341 0.9892125625 N -0.5066723000 2 C9_0 C -0.4482828088 0.1257277082 0.9942696869 C3 -0.4854364000 2 C1_0 C -0.0754080039 0.0549531353 0.7839338567 C4 -0.1639421000 3 C10_0 C -0.2716320231 0.0746016542 0.9398695781 C3 -0.1193350000 2 C2_0 C -0.8750609256 0.3030226744 0.9585013678 C3 0.4659746000 2 H0_0 H -0.8212647633 0.2338490753 1.0525893394 H 0.3325750000 0 C0_0 C -0.5004568236 0.1173490550 1.0820894565 C2 0.5043514000 1 H1_0 H 0.0651393894 0.0089946024 0.8065839022 H 0.0677642000 0 H2_0 H 0.0987524367 0.0899925176 0.7455948778 H 0.0677642000 0 H3_0 H -0.2593050664 0.0340109457 0.7428751384 H 0.0677642000 0 H8_0 H -0.1691912109 0.0243398319 0.9619564887 H 0.1201610000 0 C3_0 C -1.0850047811 0.3493024918 1.0126175440 C3 -0.3694294000 2 C7_0 C -0.8117093909 0.3258218447 0.8742495989 C3 -0.1393062000 2 N2_0 N -0.5390159228 0.1097488231 1.1550825350 N -0.4826460000 1 N1_0 N -1.1965109057 0.3301704119 1.0976842732 N 0.6580224000 2 C4_0 C -1.2033695588 0.4153429976 0.9832294594 C3 -0.0094750000 2 C6_0 C -0.9356178516 0.3905318319 0.8461219350 C3 -0.1201610000 2 H7_0 H -0.6564797236 0.2933238502 0.8294919978 H 0.1201610000 0 O0_0 O -1.4127400227 0.3686233976 1.1373193543 O1 -0.3770620000 2 O1_0 O -1.0779075007 0.2745218322 1.1303067256 O1 -0.3770620000 2 C5_0 C -1.1281419132 0.4365832683 0.9009149301 C3 -0.1201610000 2 H4_0 H -1.3571542031 0.4484014655 1.0276641635 H 0.1201610000 0 H6_0 H -0.8749942478 0.4047432365 0.7803838914 H 0.1201610000 0 H5_0 H -1.2210159841 0.4879316670 0.8787497577 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1932 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 3_1 2 1' _symmetry_Int_Tables_number 152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 y,x,-z 5 x-y,-y,-z+2/3 6 -x,-x+y,-z+1/3 _cell_length_a 8.8018389247 _cell_length_b 8.8018389247 _cell_length_c 27.0686629670 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4596474031 0.2629234988 -0.6481339938 S2 -0.0456008000 3 C8_0 C -0.2436991761 0.3150667083 -0.6403871364 C3 0.4517458000 2 C11_0 C -0.4624822758 0.3621364964 -0.5929233533 C3 0.0995224000 2 N0_0 N -0.1506693804 0.2640678232 -0.6701921564 N -0.5066723000 2 C9_0 C -0.1767567246 0.4091979397 -0.5963184179 C3 -0.4854364000 2 C1_0 C -0.6244717144 0.3604881307 -0.5764967903 C4 -0.1639421000 3 C10_0 C -0.3031723241 0.4340424114 -0.5698823968 C3 -0.1193350000 2 C2_0 C -0.1940495511 0.1730868896 -0.7138379783 C3 0.4659746000 2 H0_0 H -0.0308456363 0.2859484574 -0.6571310721 H 0.3325750000 0 C0_0 C -0.0067177917 0.4676478742 -0.5780304373 C2 0.5043514000 1 H1_0 H -0.6002950359 0.4315489078 -0.5415155629 H 0.0677642000 0 H2_0 H -0.7338383191 0.2259291594 -0.5713782972 H 0.0677642000 0 H3_0 H -0.6688424128 0.4232529731 -0.6033150178 H 0.0677642000 0 H8_0 H -0.2752380249 0.5017678876 -0.5345473283 H 0.1201610000 0 C3_0 C -0.0826234799 0.1141883971 -0.7348456793 C3 -0.3694294000 2 C7_0 C -0.3477164413 0.1325486822 -0.7405987536 C3 -0.1393062000 2 N2_0 N 0.1321429987 0.5176294850 -0.5605826918 N -0.4826460000 1 N1_0 N 0.0814199635 0.1520034645 -0.7131536266 N 0.6580224000 2 C4_0 C -0.1309040201 0.0144465007 -0.7785222975 C3 -0.0094750000 2 C6_0 C -0.3919536941 0.0350023692 -0.7836684144 C3 -0.1201610000 2 H7_0 H -0.4319304971 0.1825545818 -0.7283216176 H 0.1201610000 0 O0_0 O 0.1767123040 0.1059260474 -0.7347685773 O1 -0.3770620000 2 O1_0 O 0.1264576981 0.2324667489 -0.6722029881 O1 -0.3770620000 2 C5_0 C -0.2846577105 -0.0270222247 -0.8028686321 C3 -0.1201610000 2 H4_0 H -0.0430074651 -0.0293991865 -0.7920218220 H 0.1201610000 0 H6_0 H -0.5123925407 0.0057809263 -0.8028650669 H 0.1201610000 0 H5_0 H -0.3212800211 -0.1047410288 -0.8366151241 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1933 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.1485454469 _cell_length_b 8.1645813872 _cell_length_c 16.0430763785 _cell_angle_alpha 90.0000000000 _cell_angle_beta 126.1110890271 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1667627620 0.7170225049 -0.3743240635 S2 -0.0456008000 3 C8_0 C 0.1877418548 0.5147870135 -0.3759260778 C3 0.4517458000 2 C11_0 C 0.0920622245 0.6658550888 -0.3787432373 C3 0.0995224000 2 N0_0 N 0.2428231484 0.4572612005 -0.3770766908 N -0.5066723000 2 C9_0 C 0.1382983211 0.4109760612 -0.3785690276 C3 -0.4854364000 2 C1_0 C 0.0442285454 0.7947952786 -0.3843696033 C4 -0.1639421000 3 C10_0 C 0.0846422047 0.4994797041 -0.3796857436 C3 -0.1193350000 2 C2_0 C 0.2961858838 0.5350797525 -0.3745923978 C3 0.4659746000 2 H0_0 H 0.2464754241 0.3312225130 -0.3807378214 H 0.3325750000 0 C0_0 C 0.1414883362 0.2391071218 -0.3811380330 C2 0.5043514000 1 H1_0 H 0.0076939050 0.7388914051 -0.3700655550 H 0.0677642000 0 H2_0 H 0.0116725712 0.8530270462 -0.4609176254 H 0.0677642000 0 H3_0 H 0.0743476615 0.8932585812 -0.3282109702 H 0.0677642000 0 H8_0 H 0.0414678456 0.4404071493 -0.3823342613 H 0.1201610000 0 C3_0 C 0.3473006706 0.4412850667 -0.3779689741 C3 -0.3694294000 2 C7_0 C 0.3049703898 0.7071810256 -0.3680704181 C3 -0.1393062000 2 N2_0 N 0.1441355418 0.0959733710 -0.3832703907 N -0.4826460000 1 N1_0 N 0.3452787393 0.2661344875 -0.3842693892 N 0.6580224000 2 C4_0 C 0.4032104949 0.5191233420 -0.3736172893 C3 -0.0094750000 2 C6_0 C 0.3604223621 0.7813159364 -0.3637377838 C3 -0.1201610000 2 H7_0 H 0.2677248699 0.7852309344 -0.3661903453 H 0.1201610000 0 O0_0 O 0.2967441758 0.1883189269 -0.3869282703 O1 -0.3770620000 2 O1_0 O 0.3915201259 0.1918801925 -0.3864529226 O1 -0.3770620000 2 C5_0 C 0.4102778959 0.6872393401 -0.3660666764 C3 -0.1201610000 2 H4_0 H 0.4400843190 0.4423399509 -0.3769261980 H 0.1201610000 0 H6_0 H 0.3643824018 0.9145710378 -0.3597878617 H 0.1201610000 0 H5_0 H 0.4537844144 0.7460993628 -0.3627771298 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1934 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.5170807985 _cell_length_b 4.4488548690 _cell_length_c 28.3521025589 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.9684521916 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1673362808 0.6194519451 -0.5706701373 S2 -0.0456008000 3 C8_0 C 0.1807441446 0.8473709349 -0.6138927763 C3 0.4517458000 2 C11_0 C 0.0779860353 0.5448349697 -0.6202192564 C3 0.0995224000 2 N0_0 N 0.2463996293 0.9936410629 -0.5921744806 N -0.5066723000 2 C9_0 C 0.1173112745 0.8645597528 -0.6656492145 C3 -0.4854364000 2 C1_0 C 0.0316802033 0.3518705779 -0.6076242118 C4 -0.1639421000 3 C10_0 C 0.0598368462 0.6872779287 -0.6684639992 C3 -0.1193350000 2 C2_0 C 0.2845993486 1.0711256406 -0.6169491903 C3 0.4659746000 2 H0_0 H 0.2703604220 1.0766626287 -0.5526410293 H 0.3325750000 0 C0_0 C 0.1079669309 1.0539766376 -0.7087424303 C2 0.5043514000 1 H1_0 H 0.0197939473 0.4642103491 -0.5785555928 H 0.0677642000 0 H2_0 H 0.0581561353 0.1375180730 -0.5889120299 H 0.0677642000 0 H3_0 H -0.0194732274 0.3062520158 -0.6459341481 H 0.0677642000 0 H8_0 H 0.0064013632 0.6677457314 -0.7051922493 H 0.1201610000 0 C3_0 C 0.3442987144 1.2765035386 -0.5910422868 C3 -0.3694294000 2 C7_0 C 0.2689758619 0.9460344424 -0.6676797346 C3 -0.1393062000 2 N2_0 N 0.0992338798 1.2127877048 -0.7446257338 N -0.4826460000 1 N1_0 N 0.3660967659 1.4167745976 -0.5391466380 N 0.6580224000 2 C4_0 C 0.3838637519 1.3533200452 -0.6161763907 C3 -0.0094750000 2 C6_0 C 0.3090619463 1.0228492126 -0.6914750952 C3 -0.1201610000 2 H7_0 H 0.2259552194 0.7794572521 -0.6871514714 H 0.1201610000 0 O0_0 O 0.3364313189 1.3327304353 -0.5125399718 O1 -0.3770620000 2 O1_0 O 0.4128303824 1.6187641669 -0.5214100754 O1 -0.3770620000 2 C5_0 C 0.3663226366 1.2305060890 -0.6662530021 C3 -0.1201610000 2 H4_0 H 0.4284533451 1.5109563303 -0.5946586985 H 0.1201610000 0 H6_0 H 0.2970851057 0.9144794392 -0.7297469392 H 0.1201610000 0 H5_0 H 0.3967974365 1.2921224026 -0.6857539956 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1935 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 21.0415231466 _cell_length_b 17.3588846285 _cell_length_c 6.6903720394 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8902066431 0.0742129124 0.5945629352 S2 -0.0456008000 3 C8_0 C -0.8457373845 0.1578059085 0.5969981743 C3 0.4517458000 2 C11_0 C -0.8237714322 0.0151074062 0.6060687747 C3 0.0995224000 2 N0_0 N -0.8669389023 0.2324487727 0.5932710069 N -0.5066723000 2 C9_0 C -0.7808376376 0.1389589376 0.6057355775 C3 -0.4854364000 2 C1_0 C -0.8315823978 -0.0703108504 0.6069555364 C4 -0.1639421000 3 C10_0 C -0.7692081572 0.0579736985 0.6107645910 C3 -0.1193350000 2 C2_0 C -0.9265067064 0.2636524005 0.5888737640 C3 0.4659746000 2 H0_0 H -0.8323454571 0.2750462730 0.5961770243 H 0.3325750000 0 C0_0 C -0.7333371709 0.1960876445 0.6093513665 C2 0.5043514000 1 H1_0 H -0.8812545202 -0.0869850083 0.6328680164 H 0.0677642000 0 H2_0 H -0.8025642369 -0.0965746156 0.7247684030 H 0.0677642000 0 H3_0 H -0.8163004877 -0.0959063522 0.4646482564 H 0.0677642000 0 H8_0 H -0.7218419391 0.0327913001 0.6172229300 H 0.1201610000 0 C3_0 C -0.9349010612 0.3458681706 0.5903678505 C3 -0.3694294000 2 C7_0 C -0.9825113784 0.2185391275 0.5839222239 C3 -0.1393062000 2 N2_0 N -0.6949162868 0.2449042259 0.6119209683 N -0.4826460000 1 N1_0 N -0.8826288563 0.3987083111 0.5966280913 N 0.6580224000 2 C4_0 C -0.9962093981 0.3782503295 0.5879972844 C3 -0.0094750000 2 C6_0 C -1.0421419249 0.2517572625 0.5823221564 C3 -0.1201610000 2 H7_0 H -0.9787793458 0.1561390313 0.5816000030 H 0.1201610000 0 O0_0 O -0.8930877424 0.4695497835 0.5983297299 O1 -0.3770620000 2 O1_0 O -0.8263118793 0.3726221468 0.6013118262 O1 -0.3770620000 2 C5_0 C -1.0495404205 0.3322037558 0.5846140926 C3 -0.1201610000 2 H4_0 H -1.0004717893 0.4405717467 0.5898277926 H 0.1201610000 0 H6_0 H -1.0845152050 0.2157217045 0.5797822422 H 0.1201610000 0 H5_0 H -1.0967056405 0.3578569633 0.5839350202 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1936 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/m' _symmetry_Int_Tables_number 11 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z 3 -x,-y,-z 4 x,-y+1/2,z _cell_length_a 8.2288544606 _cell_length_b 6.4354107370 _cell_length_c 12.0523706841 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.3471895595 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4331009044 1.2500000000 0.7688456224 S2 -0.0456008000 3 C8_0 C -0.6539142713 1.2500000000 0.7288481608 C3 0.4517458000 2 C11_0 C -0.4098436784 1.2500000000 0.9173680141 C3 0.0995224000 2 N0_0 N -0.7672899150 1.2500000000 0.6176596386 N -0.5066723000 2 C9_0 C -0.7069957691 1.2500000000 0.8287907875 C3 -0.4854364000 2 C1_0 C -0.2373554372 1.2500000000 1.0074774460 C4 -0.1639421000 3 C10_0 C -0.5664039959 1.2500000000 0.9346674179 C3 -0.1193350000 2 C2_0 C -0.7445152359 1.2500000000 0.5099053593 C3 0.4659746000 2 H0_0 H -0.8963449512 1.2500000000 0.6101644398 H 0.3325750000 0 C0_0 C -0.8802850226 1.2500000000 0.8235954296 C2 0.5043514000 1 H1_0 H -0.2530941857 1.2500000000 1.0945654631 H 0.0677642000 0 H2_0 H -0.1615893475 1.3869144298 0.9999365663 H 0.0677642000 0 H8_0 H -0.5816123894 1.2500000000 1.0210821424 H 0.1201610000 0 C3_0 C -0.8903631942 1.2500000000 0.4058735195 C3 -0.3694294000 2 C7_0 C -0.5818106992 1.2500000000 0.4937116966 C3 -0.1393062000 2 N2_0 N -1.0247159568 1.2500000000 0.8189285575 N -0.4826460000 1 N1_0 N -1.0627411562 1.2500000000 0.4086561958 N 0.6580224000 2 C4_0 C -0.8691536492 1.2500000000 0.2946444118 C3 -0.0094750000 2 C6_0 C -0.5638371222 1.2500000000 0.3834572609 C3 -0.1201610000 2 H7_0 H -0.4663284057 1.2500000000 0.5687400793 H 0.1201610000 0 O0_0 O -1.0908939337 1.2500000000 0.5065655783 O1 -0.3770620000 2 O1_0 O -1.1841667830 1.2500000000 0.3149986049 O1 -0.3770620000 2 C5_0 C -0.7080544845 1.2500000000 0.2828101490 C3 -0.1201610000 2 H4_0 H -0.9835574813 1.2500000000 0.2190430394 H 0.1201610000 0 H6_0 H -0.4352494410 1.2500000000 0.3757068028 H 0.1201610000 0 H5_0 H -0.6933445531 1.2500000000 0.1961926130 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1937 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 37.3516463191 _cell_length_b 4.8241808471 _cell_length_c 6.6501426047 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9125617591 0.0909400225 0.7721630240 S2 -0.0456008000 3 C8_0 C 0.9002802134 -0.1373205340 0.9600330441 C3 0.4517458000 2 C11_0 C 0.9512213261 0.1925211262 0.8981142286 C3 0.0995224000 2 N0_0 N 0.8709282005 -0.3074974095 0.9617457196 N -0.5066723000 2 C9_0 C 0.9255037745 -0.1313207819 1.1167206576 C3 -0.4854364000 2 C1_0 C 0.9762623639 0.3957143275 0.8044004247 C4 -0.1639421000 3 C10_0 C 0.9541479800 0.0579236508 1.0785162919 C3 -0.1193350000 2 C2_0 C 0.8439688656 -0.3484163184 0.8248404071 C3 0.4659746000 2 H0_0 H 0.8682882226 -0.4397738926 1.0838254793 H 0.3325750000 0 C0_0 C 0.9231524854 -0.3046974988 1.2864473328 C2 0.5043514000 1 H1_0 H 0.9844920346 0.3285510925 0.6535438012 H 0.0677642000 0 H2_0 H 1.0004025355 0.4148252980 0.8971701342 H 0.0677642000 0 H3_0 H 0.9640579337 0.6016934184 0.7876849193 H 0.0677642000 0 H8_0 H 0.9761085768 0.0915484862 1.1831488974 H 0.1201610000 0 C3_0 C 0.8168580574 -0.5533118685 0.8619883536 C3 -0.3694294000 2 C7_0 C 0.8408968284 -0.1955251661 0.6444919173 C3 -0.1393062000 2 N2_0 N 0.9212856519 -0.4533830247 1.4253912724 N -0.4826460000 1 N1_0 N 0.8164814553 -0.7229882480 1.0388437999 N 0.6580224000 2 C4_0 C 0.7891276291 -0.5982285972 0.7225772612 C3 -0.0094750000 2 C6_0 C 0.8131107617 -0.2397271035 0.5108930737 C3 -0.1201610000 2 H7_0 H 0.8604917403 -0.0371332131 0.6075638206 H 0.1201610000 0 O0_0 O 0.8415755798 -0.7003747656 1.1665164638 O1 -0.3770620000 2 O1_0 O 0.7915309487 -0.8920726934 1.0644104388 O1 -0.3770620000 2 C5_0 C 0.7869902104 -0.4424587896 0.5490058253 C3 -0.1201610000 2 H4_0 H 0.7697841282 -0.7609986112 0.7543352631 H 0.1201610000 0 H6_0 H 0.8117099894 -0.1140224623 0.3748112233 H 0.1201610000 0 H5_0 H 0.7653728735 -0.4777095712 0.4425206696 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1938 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1671624292 _cell_length_b 8.1476255446 _cell_length_c 21.7602683603 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.5740841418 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1218680140 0.5725435520 -0.3201659550 S2 -0.0456008000 3 C8_0 C -0.1606600259 0.3694190754 -0.2974408823 C3 0.4517458000 2 C11_0 C 0.0324664107 0.5224348768 -0.3951090262 C3 0.0995224000 2 N0_0 N -0.2781594354 0.3102628799 -0.2406960896 N -0.5066723000 2 C9_0 C -0.0522702764 0.2664919564 -0.3463684914 C3 -0.4854364000 2 C1_0 C 0.1140923742 0.6522105808 -0.4435832326 C4 -0.1639421000 3 C10_0 C 0.0564019326 0.3561583312 -0.4012126741 C3 -0.1193350000 2 C2_0 C -0.3853873574 0.3872126275 -0.1863711993 C3 0.4659746000 2 H0_0 H -0.2845895563 0.1837395129 -0.2352534723 H 0.3325750000 0 C0_0 C -0.0527468811 0.0943443069 -0.3408965625 C2 0.5043514000 1 H1_0 H 0.2269781887 0.5988853435 -0.4836002041 H 0.0677642000 0 H2_0 H 0.1759295400 0.7545426150 -0.4230058425 H 0.0677642000 0 H3_0 H 0.0003325768 0.7046630176 -0.4626389731 H 0.0677642000 0 H8_0 H 0.1496836539 0.2977162729 -0.4437817967 H 0.1201610000 0 C3_0 C -0.4834367010 0.2921629589 -0.1310899032 C3 -0.3694294000 2 C7_0 C -0.4037208347 0.5598249685 -0.1802284547 C3 -0.1393062000 2 N2_0 N -0.0544221280 -0.0487721549 -0.3356382202 N -0.4826460000 1 N1_0 N -0.4789043269 0.1165176005 -0.1301400140 N 0.6580224000 2 C4_0 C -0.5874690666 0.3696391277 -0.0739250010 C3 -0.0094750000 2 C6_0 C -0.5069600768 0.6334605865 -0.1235610458 C3 -0.1201610000 2 H7_0 H -0.3336107762 0.6387140223 -0.2203893606 H 0.1201610000 0 O0_0 O -0.3908502705 0.0390476234 -0.1805481024 O1 -0.3770620000 2 O1_0 O -0.5629041672 0.0420586203 -0.0797382365 O1 -0.3770620000 2 C5_0 C -0.5995653236 0.5383021715 -0.0696095500 C3 -0.1201610000 2 H4_0 H -0.6555070975 0.2910661353 -0.0334417094 H 0.1201610000 0 H6_0 H -0.5143707723 0.7670400846 -0.1210636274 H 0.1201610000 0 H5_0 H -0.6798421456 0.5966718577 -0.0249821601 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1939 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.4465223801 _cell_length_b 3.8991458951 _cell_length_c 36.8736687688 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.6475253418 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2694380746 0.5653409686 -0.1369857116 S2 -0.0456008000 3 C8_0 C -0.3713885624 0.5775248031 -0.1474682659 C3 0.4517458000 2 C11_0 C -0.2650928674 0.7262614578 -0.1804831078 C3 0.0995224000 2 N0_0 N -0.4201226084 0.5052626062 -0.1240691889 N -0.5066723000 2 C9_0 C -0.4002132517 0.7022133035 -0.1837651759 C3 -0.4854364000 2 C1_0 C -0.1876435295 0.7835686351 -0.1897768013 C4 -0.1639421000 3 C10_0 C -0.3391697923 0.7856278682 -0.2020559386 C3 -0.1193350000 2 C2_0 C -0.4051885580 0.3636378588 -0.0892135136 C3 0.4659746000 2 H0_0 H -0.4778639060 0.5903101557 -0.1324649087 H 0.3325750000 0 C0_0 C -0.4814924206 0.7452180121 -0.1993382424 C2 0.5043514000 1 H1_0 H -0.1489137089 0.9473526699 -0.1690236087 H 0.0677642000 0 H2_0 H -0.1967052205 0.9111002934 -0.2169786153 H 0.0677642000 0 H3_0 H -0.1554179069 0.5441721083 -0.1913527332 H 0.0677642000 0 H8_0 H -0.3513410848 0.8829882872 -0.2304954166 H 0.1201610000 0 C3_0 C -0.4644292382 0.3629787649 -0.0679846620 C3 -0.3694294000 2 C7_0 C -0.3318787166 0.2112499424 -0.0721700062 C3 -0.1393062000 2 N2_0 N -0.5493580975 0.7802825370 -0.2113059030 N -0.4826460000 1 N1_0 N -0.5411009733 0.5117271111 -0.0814513335 N 0.6580224000 2 C4_0 C -0.4481042518 0.2256555107 -0.0317485143 C3 -0.0094750000 2 C6_0 C -0.3178137759 0.0736705661 -0.0366599937 C3 -0.1201610000 2 H7_0 H -0.2858980324 0.1933013911 -0.0875257337 H 0.1201610000 0 O0_0 O -0.5583812038 0.6432116764 -0.1138293350 O1 -0.3770620000 2 O1_0 O -0.5888807114 0.5135991959 -0.0610064885 O1 -0.3770620000 2 C5_0 C -0.3755749453 0.0829091852 -0.0157676422 C3 -0.1201610000 2 H4_0 H -0.4945839954 0.2393274504 -0.0167066612 H 0.1201610000 0 H6_0 H -0.2604403725 -0.0423435848 -0.0250464633 H 0.1201610000 0 H5_0 H -0.3641106538 -0.0200283907 0.0124704450 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1940 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5105452554 _cell_length_b 39.3942079798 _cell_length_c 8.3312334430 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.0124778715 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7612057295 0.1965139411 -0.9114143200 S2 -0.0456008000 3 C8_0 C -0.9536007969 0.2147789230 -0.9266881237 C3 0.4517458000 2 C11_0 C -0.6615045981 0.2354879638 -0.8988785606 C3 0.0995224000 2 N0_0 N -1.1082317756 0.1968819945 -0.9624503930 N -0.5066723000 2 C9_0 C -0.9375169483 0.2500442170 -0.9202918664 C3 -0.4854364000 2 C1_0 C -0.4799855997 0.2374594021 -0.8845809859 C4 -0.1639421000 3 C10_0 C -0.7713683434 0.2615212908 -0.9053658146 C3 -0.1193350000 2 C2_0 C -1.1171539065 0.1685914051 -0.8716862402 C3 0.4659746000 2 H0_0 H -1.2286190550 0.2023367020 -1.0809912836 H 0.3325750000 0 C0_0 C -1.0690890577 0.2719380188 -0.9204284289 C2 0.5043514000 1 H1_0 H -0.4835244757 0.2265745491 -1.0077616942 H 0.0677642000 0 H2_0 H -0.3763101972 0.2237919736 -0.7622627875 H 0.0677642000 0 H3_0 H -0.4385562834 0.2640472569 -0.8755415956 H 0.0677642000 0 H8_0 H -0.7324267022 0.2880849410 -0.8941810085 H 0.1201610000 0 C3_0 C -1.2798172206 0.1489126528 -0.9402750560 C3 -0.3694294000 2 C7_0 C -0.9655155428 0.1576477164 -0.7040599720 C3 -0.1393062000 2 N2_0 N -1.1764442460 0.2902423956 -0.9183781363 N -0.4826460000 1 N1_0 N -1.4413438052 0.1564793056 -1.1111622509 N 0.6580224000 2 C4_0 C -1.2852499683 0.1201443994 -0.8430862891 C3 -0.0094750000 2 C6_0 C -0.9734727926 0.1292107512 -0.6113718834 C3 -0.1201610000 2 H7_0 H -0.8398060281 0.1720433752 -0.6478539915 H 0.1201610000 0 O0_0 O -1.4458261897 0.1829089011 -1.2001094105 O1 -0.3770620000 2 O1_0 O -1.5745099343 0.1369267281 -1.1705206879 O1 -0.3770620000 2 C5_0 C -1.1342148340 0.1100831505 -0.6808845066 C3 -0.1201610000 2 H4_0 H -1.4127053665 0.1063952193 -0.9005411697 H 0.1201610000 0 H6_0 H -0.8528726686 0.1220310083 -0.4821735811 H 0.1201610000 0 H5_0 H -1.1404476549 0.0877467001 -0.6076195520 H 0.1201610000 0 H5_1 H -0.9674509836 0.1518709279 -1.2019064307 H 0.1201610000 0 C5_1 C -1.0460866864 0.1302727498 -1.1998252726 C3 -0.1201610000 2 C4_1 C -1.2232878654 0.1263622031 -1.3409120806 C3 -0.0094750000 2 C6_1 C -0.9701351167 0.1062882437 -1.0557611172 C3 -0.1201610000 2 C3_1 C -1.3269122160 0.0984501776 -1.3426893867 C3 -0.3694294000 2 H4_1 H -1.2859394651 0.1448289017 -1.4523873308 H 0.1201610000 0 C7_1 C -1.0706902192 0.0788318671 -1.0538182286 C3 -0.1393062000 2 H6_1 H -0.8309394964 0.1090579049 -0.9419656427 H 0.1201610000 0 N1_1 N -1.5068824428 0.0957025879 -1.5002957241 N 0.6580224000 2 C2_1 C -1.2518718343 0.0737719467 -1.1961118533 C3 0.4659746000 2 H7_1 H -1.0063898162 0.0606577932 -0.9408456759 H 0.1201610000 0 O0_1 O -1.6109631863 0.0722952645 -1.5049563334 O1 -0.3770620000 2 O1_1 O -1.5569799620 0.1164035108 -1.6303204225 O1 -0.3770620000 2 N0_1 N -1.3540599543 0.0466359521 -1.1998724379 N -0.5066723000 2 C8_1 C -1.3097371852 0.0179765661 -1.0924929522 C3 0.4517458000 2 H0_1 H -1.4799580808 0.0467149947 -1.3194604253 H 0.3325750000 0 S0_1 S -1.1393917562 0.0136200529 -0.8640375206 S2 -0.0456008000 3 C9_1 C -1.4131127217 -0.0118572533 -1.1525503867 C3 -0.4854364000 2 C11_1 C -1.2070183324 -0.0272758198 -0.8466693246 C3 0.0995224000 2 C0_1 C -1.5639171283 -0.0153968422 -1.3317533328 C2 0.5043514000 1 C10_1 C -1.3523434623 -0.0371702836 -1.0114746495 C3 -0.1193350000 2 C1_1 C -1.1113828279 -0.0466469618 -0.6699520873 C4 -0.1639421000 3 N2_1 N -1.6905494671 -0.0175546835 -1.4807912070 N -0.4826460000 1 H8_1 H -1.4153475308 -0.0620095189 -1.0324935235 H 0.1201610000 0 H1_1 H -1.1287061717 -0.0347098796 -0.5604602333 H 0.0677642000 0 H2_1 H -0.9651959437 -0.0481515983 -0.6194757607 H 0.0677642000 0 H3_1 H -1.1685310234 -0.0723199925 -0.6934195484 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1941 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.6019910013 _cell_length_b 6.9633281887 _cell_length_c 22.2351503370 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6921576639 0.3899105712 0.6431727211 S2 -0.0456008000 3 C8_0 C -0.5839761082 0.3489087728 0.6532825403 C3 0.4517458000 2 C11_0 C -0.6820057674 0.4109775064 0.5656263854 C3 0.0995224000 2 N0_0 N -0.5433249491 0.3236885741 0.7074726107 N -0.5066723000 2 C9_0 C -0.5412838388 0.3527959265 0.5977157124 C3 -0.4854364000 2 C1_0 C -0.7592713886 0.4376141662 0.5269985612 C4 -0.1639421000 3 C10_0 C -0.5981857818 0.3892347547 0.5485936899 C3 -0.1193350000 2 C2_0 C -0.5764418044 0.3131980092 0.7647002728 C3 0.4659746000 2 H0_0 H -0.4770282827 0.3248914876 0.7076539402 H 0.3325750000 0 C0_0 C -0.4522201346 0.3266876752 0.5915848581 C2 0.5043514000 1 H1_0 H -0.8013880513 0.5515540961 0.5439820630 H 0.0677642000 0 H2_0 H -0.7983257677 0.3065236006 0.5246003979 H 0.0677642000 0 H3_0 H -0.7390560696 0.4745797118 0.4811862984 H 0.0677642000 0 H8_0 H -0.5771946384 0.3976764240 0.5020210587 H 0.1201610000 0 C3_0 C -0.5214232954 0.3291765475 0.8160633769 C3 -0.3694294000 2 C7_0 C -0.6646970418 0.2878661229 0.7762872041 C3 -0.1393062000 2 N2_0 N -0.3780240142 0.3069123800 0.5861520101 N -0.4826460000 1 N1_0 N -0.4301597874 0.3493189145 0.8110703977 N 0.6580224000 2 C4_0 C -0.5552788873 0.3282157471 0.8746632731 C3 -0.0094750000 2 C6_0 C -0.6967516908 0.2859129626 0.8342892153 C3 -0.1201610000 2 H7_0 H -0.7092211021 0.2645198932 0.7394167242 H 0.1201610000 0 O0_0 O -0.3947406008 0.3287519216 0.7601138645 O1 -0.3770620000 2 O1_0 O -0.3876762910 0.3856734995 0.8570830962 O1 -0.3770620000 2 C5_0 C -0.6422668834 0.3085267818 0.8839977292 C3 -0.1201610000 2 H4_0 H -0.5103467172 0.3434544360 0.9117793963 H 0.1201610000 0 H6_0 H -0.7652537017 0.2661907131 0.8414726075 H 0.1201610000 0 H5_0 H -0.6684409134 0.3089114481 0.9293199879 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1942 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.9252332454 _cell_length_b 18.7013308439 _cell_length_c 8.3431965714 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.1462222864 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0145466583 0.4875308072 0.4038881392 S2 -0.0456008000 3 C8_0 C -1.1148817879 0.5134130861 0.6001456821 C3 0.4517458000 2 C11_0 C -0.8637178387 0.5717929956 0.3478048990 C3 0.0995224000 2 N0_0 N -1.2304720284 0.4697196775 0.7247645901 N -0.5066723000 2 C9_0 C -1.0376340764 0.5859761017 0.6198305383 C3 -0.4854364000 2 C1_0 C -0.7360510276 0.5860268391 0.1788497247 C4 -0.1639421000 3 C10_0 C -0.8904922041 0.6177957832 0.4756594920 C3 -0.1193350000 2 C2_0 C -1.3751237168 0.4030053432 0.7263650814 C3 0.4659746000 2 H0_0 H -1.1926426325 0.4870265642 0.8400646015 H 0.3325750000 0 C0_0 C -1.1142819916 0.6241316888 0.7634307401 C2 0.5043514000 1 H1_0 H -0.9445728179 0.5872543266 0.0974591365 H 0.0677642000 0 H2_0 H -0.5519903748 0.5453475209 0.1338815133 H 0.0677642000 0 H3_0 H -0.6097555522 0.6382443368 0.1702378569 H 0.0677642000 0 H8_0 H -0.8086103396 0.6733479783 0.4684956698 H 0.1201610000 0 C3_0 C -1.4523857246 0.3663384615 0.8757619860 C3 -0.3694294000 2 C7_0 C -1.4607603309 0.3674086332 0.5850659636 C3 -0.1393062000 2 N2_0 N -1.1846928206 0.6566372063 0.8810142605 N -0.4826460000 1 N1_0 N -1.3700874047 0.3953105937 1.0280094110 N 0.6580224000 2 C4_0 C -1.6090866314 0.2987674357 0.8793847570 C3 -0.0094750000 2 C6_0 C -1.6159769517 0.3008964827 0.5913611250 C3 -0.1201610000 2 H7_0 H -1.4118267925 0.3927008626 0.4684223140 H 0.1201610000 0 O0_0 O -1.4521751097 0.3622697371 1.1538054381 O1 -0.3770620000 2 O1_0 O -1.2108196733 0.4546273087 1.0304144844 O1 -0.3770620000 2 C5_0 C -1.6913687479 0.2660297344 0.7386580162 C3 -0.1201610000 2 H4_0 H -1.6609635673 0.2723120950 0.9946634580 H 0.1201610000 0 H6_0 H -1.6808452869 0.2762310013 0.4788094597 H 0.1201610000 0 H5_0 H -1.8144349538 0.2138674691 0.7433942628 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1943 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 16.4385295518 _cell_length_b 8.3359347976 _cell_length_c 18.2904541038 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.5480318108 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3130980324 0.5346962103 -0.9879962402 S2 -0.0456008000 3 C8_0 C 0.4124473069 0.6179204380 -0.9674058706 C3 0.4517458000 2 C11_0 C 0.3320040745 0.4298592842 -0.9035591600 C3 0.0995224000 2 N0_0 N 0.4444016444 0.7196653447 -1.0121575852 N -0.5066723000 2 C9_0 C 0.4585523863 0.5650171942 -0.8960404437 C3 -0.4854364000 2 C1_0 C 0.2659185333 0.3230647868 -0.8877237469 C4 -0.1639421000 3 C10_0 C 0.4116083391 0.4590695294 -0.8607378387 C3 -0.1193350000 2 C2_0 C 0.4093972426 0.7863578328 -1.0814498742 C3 0.4659746000 2 H0_0 H 0.5063214138 0.7559740683 -0.9918308537 H 0.3325750000 0 C0_0 C 0.5425944721 0.6084936943 -0.8632793919 C2 0.5043514000 1 H1_0 H 0.2747550418 0.1986070947 -0.9041466909 H 0.0677642000 0 H2_0 H 0.2026917010 0.3602282182 -0.9184005317 H 0.0677642000 0 H3_0 H 0.2688128119 0.3235872449 -0.8272829212 H 0.0677642000 0 H8_0 H 0.4366257108 0.4065832505 -0.8051673027 H 0.1201610000 0 C3_0 C 0.4584259405 0.8893941166 -1.1166985216 C3 -0.3694294000 2 C7_0 C 0.3252445792 0.7593639600 -1.1219645027 C3 -0.1393062000 2 N2_0 N 0.6129082157 0.6408173174 -0.8353347915 N -0.4826460000 1 N1_0 N 0.5444177643 0.9285260075 -1.0822816806 N 0.6580224000 2 C4_0 C 0.4230304326 0.9588776591 -1.1875935932 C3 -0.0094750000 2 C6_0 C 0.2917928915 0.8286876388 -1.1917928799 C3 -0.1201610000 2 H7_0 H 0.2848384249 0.6832481332 -1.0981088534 H 0.1201610000 0 O0_0 O 0.5785288399 0.8743508563 -1.0167110161 O1 -0.3770620000 2 O1_0 O 0.5844857595 1.0145736050 -1.1166851681 O1 -0.3770620000 2 C5_0 C 0.3406761335 0.9291593489 -1.2253613311 C3 -0.1201610000 2 H4_0 H 0.4622581775 1.0386266368 -1.2108771813 H 0.1201610000 0 H6_0 H 0.2263085820 0.8064994984 -1.2210054531 H 0.1201610000 0 H5_0 H 0.3140346244 0.9835540124 -1.2802192923 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1944 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.7669660304 _cell_length_b 42.0223376766 _cell_length_c 7.1913260064 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.1680232630 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2799441125 0.8434947047 0.0593696355 S2 -0.0456008000 3 C8_0 C 0.1199734058 0.8538038589 -0.1628483331 C3 0.4517458000 2 C11_0 C -0.1622892543 0.8043552131 0.0604714173 C3 0.0995224000 2 N0_0 N 0.2220341926 0.8826686936 -0.2685482966 N -0.5066723000 2 C9_0 C 0.3392550013 0.8276806869 -0.2293513303 C3 -0.4854364000 2 C1_0 C -0.4079580935 0.7804317899 0.2227881585 C4 -0.1639421000 3 C10_0 C 0.1727097019 0.7998534141 -0.1008425197 C3 -0.1193350000 2 C2_0 C 0.0497604042 0.9102227173 -0.2413551742 C3 0.4659746000 2 H0_0 H 0.4731187842 0.8845873887 -0.4010939712 H 0.3325750000 0 C0_0 C 0.6847514822 0.8293213792 -0.4013020676 C2 0.5043514000 1 H1_0 H -0.2740680010 0.7578333359 0.1952394593 H 0.0677642000 0 H2_0 H -0.6171818969 0.7765128367 0.2020936821 H 0.0677642000 0 H3_0 H -0.5223598044 0.7878633492 0.3972566926 H 0.0677642000 0 H8_0 H 0.3006414197 0.7772340856 -0.1278533252 H 0.1201610000 0 C3_0 C 0.2234113443 0.9369841245 -0.3847556355 C3 -0.3694294000 2 C7_0 C -0.2982974649 0.9142412272 -0.0758669772 C3 -0.1393062000 2 N2_0 N 0.9731595623 0.8310030844 -0.5429822138 N -0.4826460000 1 N1_0 N 0.5754210816 0.9363771735 -0.5609271874 N 0.6580224000 2 C4_0 C 0.0514577006 0.9655407078 -0.3582281875 C3 -0.0094750000 2 C6_0 C -0.4636171469 0.9424541681 -0.0544378169 C3 -0.1201610000 2 H7_0 H -0.4437697305 0.8949526983 0.0388838389 H 0.1201610000 0 O0_0 O 0.7100199021 0.9606193954 -0.6784404893 O1 -0.3770620000 2 O1_0 O 0.7454306217 0.9111809946 -0.5957349165 O1 -0.3770620000 2 C5_0 C -0.2891927274 0.9683805511 -0.1962953660 C3 -0.1201610000 2 H4_0 H 0.1966573520 0.9852552964 -0.4678169920 H 0.1201610000 0 H6_0 H -0.7327584996 0.9443979971 0.0751854109 H 0.1201610000 0 H5_0 H -0.4215679943 0.9904524137 -0.1788237607 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1945 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 14.6020924901 _cell_length_b 3.9495292406 _cell_length_c 24.2631076824 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.3678726239 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4940745139 0.0628435245 0.6643082285 S2 -0.0456008000 3 C8_0 C -1.6207843871 0.2255626551 0.6893390450 C3 0.4517458000 2 C11_0 C -1.4479034401 0.0879446223 0.5819721126 C3 0.0995224000 2 N0_0 N -1.6913520430 0.2938797882 0.7552325325 N -0.5066723000 2 C9_0 C -1.6280317857 0.2877809989 0.6351717243 C3 -0.4854364000 2 C1_0 C -1.3343734597 -0.0068711061 0.5299492272 C4 -0.1639421000 3 C10_0 C -1.5289595850 0.2077696388 0.5747961509 C3 -0.1193350000 2 C2_0 C -1.7984078917 0.2025330757 0.7964014453 C3 0.4659746000 2 H0_0 H -1.6605244041 0.4029124520 0.7805867135 H 0.3325750000 0 C0_0 C -1.7172874762 0.4366864886 0.6367206333 C2 0.5043514000 1 H1_0 H -1.3158537560 -0.2712937857 0.5341194846 H 0.0677642000 0 H2_0 H -1.2743721632 0.1494401767 0.5324233518 H 0.0677642000 0 H3_0 H -1.3218995714 0.0311753852 0.4815472571 H 0.0677642000 0 H8_0 H -1.5184969888 0.2472425695 0.5273594301 H 0.1201610000 0 C3_0 C -1.8544567404 0.2733500709 0.8650472409 C3 -0.3694294000 2 C7_0 C -1.8568504457 0.0285585709 0.7742113886 C3 -0.1393062000 2 N2_0 N -1.7889255647 0.5635600839 0.6358155294 N -0.4826460000 1 N1_0 N -1.8035645215 0.4441512732 0.8936555620 N 0.6580224000 2 C4_0 C -1.9634711867 0.1743523163 0.9078782178 C3 -0.0094750000 2 C6_0 C -1.9639020587 -0.0667308401 0.8171463239 C3 -0.1201610000 2 H7_0 H -1.8165546802 -0.0360570926 0.7226848315 H 0.1201610000 0 O0_0 O -1.8540201978 0.4809349171 0.9541343522 O1 -0.3770620000 2 O1_0 O -1.7070780279 0.5562580664 0.8570673593 O1 -0.3770620000 2 C5_0 C -2.0183792067 0.0069270454 0.8843141866 C3 -0.1201610000 2 H4_0 H -2.0028683865 0.2366433348 0.9594508802 H 0.1201610000 0 H6_0 H -2.0069703638 -0.2058863946 0.7991009550 H 0.1201610000 0 H5_0 H -2.1025998839 -0.0700067671 0.9170792182 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1946 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 15.3636505268 _cell_length_b 19.9280836696 _cell_length_c 3.8944533727 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6747679754 0.8258363726 0.5020991153 S2 -0.0456008000 3 C8_0 C 0.5659180770 0.8195648989 0.3940712316 C3 0.4517458000 2 C11_0 C 0.6625851430 0.9064035501 0.6652865654 C3 0.0995224000 2 N0_0 N 0.5261095154 0.7667282125 0.2316584694 N -0.5066723000 2 C9_0 C 0.5216407628 0.8786507590 0.4847561323 C3 -0.4854364000 2 C1_0 C 0.7376654027 0.9447724410 0.8066255841 C4 -0.1639421000 3 C10_0 C 0.5780478193 0.9269725256 0.6387175060 C3 -0.1193350000 2 C2_0 C 0.5570181188 0.7054998580 0.1290486701 C3 0.4659746000 2 H0_0 H 0.4616120970 0.7732507765 0.1596879390 H 0.3325750000 0 C0_0 C 0.4327554286 0.8899622570 0.4157097089 C2 0.5043514000 1 H1_0 H 0.7761808870 0.9146571675 0.9873819296 H 0.0677642000 0 H2_0 H 0.7129266020 0.9893005439 0.9407891159 H 0.0677642000 0 H3_0 H 0.7818844609 0.9613962581 0.6015874995 H 0.0677642000 0 H8_0 H 0.5570051467 0.9758889775 0.7287696744 H 0.1201610000 0 C3_0 C 0.5015256905 0.6603235715 -0.0564879245 C3 -0.3694294000 2 C7_0 C 0.6425341138 0.6829719407 0.1969790312 C3 -0.1393062000 2 N2_0 N 0.3593477850 0.9008386768 0.3555056933 N -0.4826460000 1 N1_0 N 0.4157093899 0.6784873452 -0.1675867100 N 0.6580224000 2 C4_0 C 0.5308158516 0.5960135936 -0.1494057581 C3 -0.0094750000 2 C6_0 C 0.6702522110 0.6196284979 0.1013218397 C3 -0.1201610000 2 H7_0 H 0.6882907560 0.7149625870 0.3328345992 H 0.1201610000 0 O0_0 O 0.3831995027 0.7339543098 -0.0745381521 O1 -0.3770620000 2 O1_0 O 0.3750189121 0.6391682185 -0.3594170016 O1 -0.3770620000 2 C5_0 C 0.6140290226 0.5752306611 -0.0695676436 C3 -0.1201610000 2 H4_0 H 0.4859589433 0.5642465244 -0.2912893566 H 0.1201610000 0 H6_0 H 0.7367607675 0.6049295348 0.1620789433 H 0.1201610000 0 H5_0 H 0.6361362003 0.5254005055 -0.1436629049 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1947 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2893383334 _cell_length_b 6.6021399512 _cell_length_c 22.6336974836 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.0075633625 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7002054593 0.5764282444 0.3273103082 S2 -0.0456008000 3 C8_0 C -0.8814341157 0.5832405270 0.2877536351 C3 0.4517458000 2 C11_0 C -0.7937286992 0.5748715114 0.3948704551 C3 0.0995224000 2 N0_0 N -0.9057924521 0.5847671430 0.2276222002 N -0.5066723000 2 C9_0 C -1.0107217626 0.5851119862 0.3263930239 C3 -0.4854364000 2 C1_0 C -0.6944594074 0.5596474961 0.4509456224 C4 -0.1639421000 3 C10_0 C -0.9581045732 0.5811461484 0.3871444794 C3 -0.1193350000 2 C2_0 C -0.8022056602 0.5825743900 0.1818650902 C3 0.4659746000 2 H0_0 H -1.0251061963 0.5833786033 0.2119290251 H 0.3325750000 0 C0_0 C -1.1720151518 0.5866831128 0.3047309315 C2 0.5043514000 1 H1_0 H -0.5962124442 0.6716139128 0.4529218208 H 0.0677642000 0 H2_0 H -0.6400205707 0.4083452087 0.4559593457 H 0.0677642000 0 H3_0 H -0.7710235218 0.5855462460 0.4887814429 H 0.0677642000 0 H8_0 H -1.0405005112 0.5819649461 0.4235557753 H 0.1201610000 0 C3_0 C -0.8657443652 0.5803615171 0.1219773724 C3 -0.3694294000 2 C7_0 C -0.6326977743 0.5825854866 0.1900713871 C3 -0.1393062000 2 N2_0 N -1.3033677649 0.5865565661 0.2838511055 N -0.4826460000 1 N1_0 N -1.0352884948 0.5884197655 0.1075025568 N 0.6580224000 2 C4_0 C -0.7620693979 0.5710591619 0.0741307326 C3 -0.0094750000 2 C6_0 C -0.5327438942 0.5756433336 0.1425566228 C3 -0.1201610000 2 H7_0 H -0.5761209704 0.5878727848 0.2341185650 H 0.1201610000 0 O0_0 O -1.0827737705 0.6019981195 0.0548423091 O1 -0.3770620000 2 O1_0 O -1.1346752171 0.5830393126 0.1488742271 O1 -0.3770620000 2 C5_0 C -0.5968196053 0.5679197885 0.0841979528 C3 -0.1201610000 2 H4_0 H -0.8166352579 0.5640098926 0.0297425412 H 0.1201610000 0 H6_0 H -0.4024914157 0.5756588397 0.1507514559 H 0.1201610000 0 H5_0 H -0.5161294351 0.5605977933 0.0472483654 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1948 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9597308114 _cell_length_b 8.7490198349 _cell_length_c 9.4962351303 _cell_angle_alpha 102.0599581051 _cell_angle_beta 75.5618458983 _cell_angle_gamma 76.9227334708 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5030917751 0.8507594818 0.1812232669 S2 -0.0456008000 3 C8_0 C 0.4923984802 0.6799370441 0.2435788791 C3 0.4517458000 2 C11_0 C 0.3193271197 0.9800449556 0.3329969553 C3 0.0995224000 2 N0_0 N 0.5993021313 0.5222506779 0.1714725555 N -0.5066723000 2 C9_0 C 0.3530488247 0.7251439550 0.3820346328 C3 -0.4854364000 2 C1_0 C 0.2508674935 1.1555746460 0.3397993808 C4 -0.1639421000 3 C10_0 C 0.2567654822 0.8956137010 0.4303722806 C3 -0.1193350000 2 C2_0 C 0.7346492133 0.4546817910 0.0351756104 C3 0.4659746000 2 H0_0 H 0.5787727663 0.4350010152 0.2272155793 H 0.3325750000 0 C0_0 C 0.3065532272 0.6139572544 0.4614529771 C2 0.5043514000 1 H1_0 H 0.2408369283 1.1681406247 0.2292780276 H 0.0677642000 0 H2_0 H 0.3391900178 1.2268587759 0.3723238421 H 0.0677642000 0 H3_0 H 0.1151310942 1.2108300799 0.4229480050 H 0.0677642000 0 H8_0 H 0.1422956032 0.9514778205 0.5336452527 H 0.1201610000 0 C3_0 C 0.8189026309 0.2810550435 -0.0190984320 C3 -0.3694294000 2 C7_0 C 0.7990933400 0.5480931865 -0.0591520620 C3 -0.1393062000 2 N2_0 N 0.2651039281 0.5230727239 0.5285354852 N -0.4826460000 1 N1_0 N 0.7576000095 0.1693482173 0.0574853106 N 0.6580224000 2 C4_0 C 0.9660257853 0.2114366887 -0.1533028242 C3 -0.0094750000 2 C6_0 C 0.9426922673 0.4768414015 -0.1918892801 C3 -0.1201610000 2 H7_0 H 0.7395675036 0.6798970632 -0.0256177094 H 0.1201610000 0 O0_0 O 0.6444962912 0.2249811257 0.1896592646 O1 -0.3770620000 2 O1_0 O 0.8147545839 0.0200803659 -0.0081333146 O1 -0.3770620000 2 C5_0 C 1.0302612981 0.3081407891 -0.2382848198 C3 -0.1201610000 2 H4_0 H 1.0284847653 0.0800708783 -0.1851773360 H 0.1201610000 0 H6_0 H 0.9916882884 0.5525775512 -0.2605589547 H 0.1201610000 0 H5_0 H 1.1478827841 0.2554672040 -0.3394051362 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1949 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5572344157 _cell_length_b 14.8894721315 _cell_length_c 7.9525809952 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.7201042742 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5108063542 0.8034341255 -0.4808785133 S2 -0.0456008000 3 C8_0 C -0.5452836001 0.8868153437 -0.3458241068 C3 0.4517458000 2 C11_0 C -0.3579479484 0.8457087271 -0.4817007886 C3 0.0995224000 2 N0_0 N -0.6625050820 0.9002757408 -0.3004975437 N -0.5066723000 2 C9_0 C -0.4389059364 0.9447029863 -0.3010087997 C3 -0.4854364000 2 C1_0 C -0.2740081317 0.8000721572 -0.5852974000 C4 -0.1639421000 3 C10_0 C -0.3334163412 0.9204326090 -0.3798341754 C3 -0.1193350000 2 C2_0 C -0.7635319480 0.8422969098 -0.3013364273 C3 0.4659746000 2 H0_0 H -0.6791074859 0.9625933722 -0.2525126507 H 0.3325750000 0 C0_0 C -0.4375733640 1.0196506877 -0.1925880628 C2 0.5043514000 1 H1_0 H -0.2618274074 0.7281334202 -0.5542053781 H 0.0677642000 0 H2_0 H -0.1783076777 0.8316288318 -0.5608653307 H 0.0677642000 0 H3_0 H -0.3150331623 0.8056600054 -0.7234948134 H 0.0677642000 0 H8_0 H -0.2424376180 0.9572066822 -0.3593580886 H 0.1201610000 0 C3_0 C -0.8839594026 0.8735718428 -0.2660296213 C3 -0.3694294000 2 C7_0 C -0.7548879750 0.7495218893 -0.3342961808 C3 -0.1393062000 2 N2_0 N -0.4359566227 1.0823461325 -0.1032817251 N -0.4826460000 1 N1_0 N -0.9077998923 0.9664513991 -0.2365603050 N 0.6580224000 2 C4_0 C -0.9856082536 0.8133413507 -0.2595522807 C3 -0.0094750000 2 C6_0 C -0.8559680092 0.6916017854 -0.3270623961 C3 -0.1201610000 2 H7_0 H -0.6658202673 0.7210438553 -0.3600047233 H 0.1201610000 0 O0_0 O -0.8146611819 1.0216716254 -0.2159598013 O1 -0.3770620000 2 O1_0 O -1.0201552530 0.9914131477 -0.2326499075 O1 -0.3770620000 2 C5_0 C -0.9725054622 0.7227636519 -0.2887613067 C3 -0.1201610000 2 H4_0 H -1.0735486479 0.8406116025 -0.2282891460 H 0.1201610000 0 H6_0 H -0.8439876603 0.6201665069 -0.3491277314 H 0.1201610000 0 H5_0 H -1.0501401890 0.6756509519 -0.2816899189 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1950 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9749122447 _cell_length_b 12.7719394666 _cell_length_c 8.3526618724 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.1550273998 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3781507677 0.6308998987 -0.6601806377 S2 -0.0456008000 3 C8_0 C -0.2944320782 0.6209015011 -0.8684591790 C3 0.4517458000 2 C11_0 C -0.5095914048 0.6328627429 -0.7069403542 C3 0.0995224000 2 N0_0 N -0.1744876028 0.6224415194 -0.9318775498 N -0.5066723000 2 C9_0 C -0.3684245612 0.6160972622 -0.9704710340 C3 -0.4854364000 2 C1_0 C -0.6222596026 0.6423750864 -0.5669123670 C4 -0.1639421000 3 C10_0 C -0.4900474652 0.6236269535 -0.8766180029 C3 -0.1193350000 2 C2_0 C -0.0890843975 0.6226799830 -0.8538054589 C3 0.4659746000 2 H0_0 H -0.1382199861 0.6251692770 -1.0615346781 H 0.3325750000 0 C0_0 C -0.3250654578 0.6063755881 -1.1466202803 C2 0.5043514000 1 H1_0 H -0.6076376241 0.6640323900 -0.4478412216 H 0.0677642000 0 H2_0 H -0.6710218381 0.5681267067 -0.5459976077 H 0.0677642000 0 H3_0 H -0.6786480784 0.7027604576 -0.5957145079 H 0.0677642000 0 H8_0 H -0.5594276937 0.6218619983 -0.9355327594 H 0.1201610000 0 C3_0 C 0.0327112813 0.6264209056 -0.9510328644 C3 -0.3694294000 2 C7_0 C -0.1144561251 0.6170519749 -0.6776148006 C3 -0.1393062000 2 N2_0 N -0.2874090625 0.5976542672 -1.2929917601 N -0.4826460000 1 N1_0 N 0.0716617032 0.6307800166 -1.1314208723 N 0.6580224000 2 C4_0 C 0.1207429258 0.6235019258 -0.8718506574 C3 -0.0094750000 2 C6_0 C -0.0264409808 0.6142396673 -0.6024984270 C3 -0.1201610000 2 H7_0 H -0.2042402998 0.6125178602 -0.5951685125 H 0.1201610000 0 O0_0 O -0.0039752000 0.6312934371 -1.2094068946 O1 -0.3770620000 2 O1_0 O 0.1787621864 0.6335500079 -1.2081589267 O1 -0.3770620000 2 C5_0 C 0.0922599874 0.6168459864 -0.6991486757 C3 -0.1201610000 2 H4_0 H 0.2113631778 0.6257722299 -0.9521081285 H 0.1201610000 0 H6_0 H -0.0505247110 0.6092105231 -0.4660116672 H 0.1201610000 0 H5_0 H 0.1605344654 0.6128884354 -0.6384740404 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1951 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.3324275330 _cell_length_b 3.8607276501 _cell_length_c 17.6675821205 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.9967230494 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7860163068 0.7091088971 -0.3849832818 S2 -0.0456008000 3 C8_0 C -0.7995523781 0.7694905064 -0.4770608137 C3 0.4517458000 2 C11_0 C -0.8740702807 0.8834146138 -0.3369791464 C3 0.0995224000 2 N0_0 N -0.7513696060 0.6816530443 -0.5490366346 N -0.5066723000 2 C9_0 C -0.8701243266 0.9271876579 -0.4697769654 C3 -0.4854364000 2 C1_0 C -0.8987520437 0.9093224004 -0.2496348641 C4 -0.1639421000 3 C10_0 C -0.9116973969 0.9875976905 -0.3899970086 C3 -0.1193350000 2 C2_0 C -0.6815623135 0.5284413274 -0.5696705155 C3 0.4659746000 2 H0_0 H -0.7701595967 0.7334864265 -0.5981181291 H 0.3325750000 0 C0_0 C -0.8944994760 1.0279925954 -0.5353960302 C2 0.5043514000 1 H1_0 H -0.8595464487 1.0641313122 -0.2264693905 H 0.0677642000 0 H2_0 H -0.9027092220 0.6559617136 -0.2205266583 H 0.0677642000 0 H3_0 H -0.9546155183 1.0341188407 -0.2310553031 H 0.0677642000 0 H8_0 H -0.9679591393 1.1028146665 -0.3737141214 H 0.1201610000 0 C3_0 C -0.6441082536 0.4517836967 -0.6506932321 C3 -0.3694294000 2 C7_0 C -0.6423160498 0.4355809570 -0.5139326262 C3 -0.1393062000 2 N2_0 N -0.9127237618 1.1194518034 -0.5906715147 N -0.4826460000 1 N1_0 N -0.6766885452 0.5317587358 -0.7138336959 N 0.6580224000 2 C4_0 C -0.5719905900 0.2965005201 -0.6720487964 C3 -0.0094750000 2 C6_0 C -0.5711508893 0.2856872766 -0.5367009442 C3 -0.1201610000 2 H7_0 H -0.6678291197 0.4846124123 -0.4516618166 H 0.1201610000 0 O0_0 O -0.7386539182 0.6972567017 -0.6984715518 O1 -0.3770620000 2 O1_0 O -0.6433355176 0.4391153910 -0.7823070964 O1 -0.3770620000 2 C5_0 C -0.5346326117 0.2164826991 -0.6162878458 C3 -0.1201610000 2 H4_0 H -0.5467676647 0.2427214741 -0.7342104427 H 0.1201610000 0 H6_0 H -0.5434536580 0.2230569474 -0.4911954567 H 0.1201610000 0 H5_0 H -0.4781719486 0.1017019208 -0.6342827290 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1952 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3178032154 _cell_length_b 6.7781962134 _cell_length_c 21.3334642952 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.8898641819 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3025469828 0.0355712022 0.4378994351 S2 -0.0456008000 3 C8_0 C -0.1297971088 -0.0520690409 0.4025215084 C3 0.4517458000 2 C11_0 C -0.2042014902 0.2359518533 0.4709170264 C3 0.0995224000 2 N0_0 N -0.1129206146 -0.2233686548 0.3693038458 N -0.5066723000 2 C9_0 C 0.0004561615 0.0726684023 0.4162542077 C3 -0.4854364000 2 C1_0 C -0.2969744208 0.3822202522 0.5088620396 C4 -0.1639421000 3 C10_0 C -0.0445779227 0.2348195095 0.4551819784 C3 -0.1193350000 2 C2_0 C -0.2229298346 -0.3571812491 0.3472920623 C3 0.4659746000 2 H0_0 H 0.0035176394 -0.2671005863 0.3586845783 H 0.3325750000 0 C0_0 C 0.1579051481 0.0321769928 0.3951628107 C2 0.5043514000 1 H1_0 H -0.2271425592 0.4311276882 0.5496305130 H 0.0677642000 0 H2_0 H -0.4086932678 0.3182325409 0.5271291815 H 0.0677642000 0 H3_0 H -0.3291683658 0.5126413959 0.4808022060 H 0.0677642000 0 H8_0 H 0.0408768077 0.3456090420 0.4707720683 H 0.1201610000 0 C3_0 C -0.1688555866 -0.5334767358 0.3165442913 C3 -0.3694294000 2 C7_0 C -0.3905938526 -0.3302133734 0.3523569991 C3 -0.1393062000 2 N2_0 N 0.2874629795 -0.0082760602 0.3777635147 N -0.4826460000 1 N1_0 N -0.0018199701 -0.5758724499 0.3070016448 N 0.6580224000 2 C4_0 C -0.2790040051 -0.6737057029 0.2940964161 C3 -0.0094750000 2 C6_0 C -0.4970931365 -0.4725347817 0.3310656964 C3 -0.1201610000 2 H7_0 H -0.4402265415 -0.1937109819 0.3711129259 H 0.1201610000 0 O0_0 O 0.1032281874 -0.4641829202 0.3317424378 O1 -0.3770620000 2 O1_0 O 0.0384958850 -0.7218200778 0.2755092401 O1 -0.3770620000 2 C5_0 C -0.4423786092 -0.6463598848 0.3023764531 C3 -0.1201610000 2 H4_0 H -0.2314286597 -0.8035994449 0.2705339448 H 0.1201610000 0 H6_0 H -0.6258247747 -0.4470697475 0.3359123393 H 0.1201610000 0 H5_0 H -0.5277094478 -0.7576181880 0.2867535070 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1953 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9240241942 _cell_length_b 16.7661422214 _cell_length_c 11.1742084402 _cell_angle_alpha 90.0000000000 _cell_angle_beta 126.1732462260 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1136463060 0.5820058286 0.1903507690 S2 -0.0456008000 3 C8_0 C 0.2888638732 0.6174853749 0.3685946565 C3 0.4517458000 2 C11_0 C 0.1694521624 0.6581593513 0.1127663193 C3 0.0995224000 2 N0_0 N 0.3367619944 0.5848461741 0.4977714824 N -0.5066723000 2 C9_0 C 0.3816735723 0.6882231418 0.3658776721 C3 -0.4854364000 2 C1_0 C 0.0748419256 0.6575165324 -0.0487584700 C4 -0.1639421000 3 C10_0 C 0.3121481897 0.7100222323 0.2199086827 C3 -0.1193350000 2 C2_0 C 0.2814091219 0.5145540459 0.5286704085 C3 0.4659746000 2 H0_0 H 0.4413907415 0.6163800426 0.5944842447 H 0.3325750000 0 C0_0 C 0.5358981273 0.7291644768 0.4962042864 C2 0.5043514000 1 H1_0 H -0.0961661899 0.6521341658 -0.1174244412 H 0.0677642000 0 H2_0 H 0.1372817693 0.6073533611 -0.0752715484 H 0.0677642000 0 H3_0 H 0.1146784980 0.7128790400 -0.0792157869 H 0.0677642000 0 H8_0 H 0.3744654157 0.7613224811 0.1984584127 H 0.1201610000 0 C3_0 C 0.3689733527 0.4934395656 0.6794434798 C3 -0.3694294000 2 C7_0 C 0.1408075827 0.4594615828 0.4183262483 C3 -0.1393062000 2 N2_0 N 0.6652564931 0.7610303508 0.6071001618 N -0.4826460000 1 N1_0 N 0.5206808022 0.5422531528 0.8030279617 N 0.6580224000 2 C4_0 C 0.3105852025 0.4224937206 0.7129001500 C3 -0.0094750000 2 C6_0 C 0.0870610240 0.3894031611 0.4539835834 C3 -0.1201610000 2 H7_0 H 0.0717533146 0.4721372885 0.3026332521 H 0.1201610000 0 O0_0 O 0.6098681820 0.5168240983 0.9312569737 O1 -0.3770620000 2 O1_0 O 0.5624065713 0.6109679815 0.7782854634 O1 -0.3770620000 2 C5_0 C 0.1699197525 0.3707575311 0.6014483317 C3 -0.1201610000 2 H4_0 H 0.3780477257 0.4092540140 0.8282206612 H 0.1201610000 0 H6_0 H -0.0208121430 0.3481652279 0.3654149924 H 0.1201610000 0 H5_0 H 0.1292446825 0.3159127422 0.6307706429 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1954 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.9215926857 _cell_length_b 6.4091669505 _cell_length_c 18.0894783521 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.8519482207 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6779072931 0.7132475740 0.4971830030 S2 -0.0456008000 3 C8_0 C -0.7117865426 0.7670718085 0.5828391062 C3 0.4517458000 2 C11_0 C -0.8382738256 0.7053751127 0.4441579159 C3 0.0995224000 2 N0_0 N -0.6261525218 0.7874796344 0.6548546170 N -0.5066723000 2 C9_0 C -0.8449986173 0.7772399361 0.5696387601 C3 -0.4854364000 2 C1_0 C -0.8748940989 0.6682397320 0.3591842730 C4 -0.1639421000 3 C10_0 C -0.9149068743 0.7416875710 0.4907372946 C3 -0.1193350000 2 C2_0 C -0.4951241319 0.7974662800 0.6783544131 C3 0.4659746000 2 H0_0 H -0.6630824260 0.7935403619 0.7015348495 H 0.3325750000 0 C0_0 C -0.9037381462 0.8184703028 0.6278266723 C2 0.5043514000 1 H1_0 H -0.9372231516 0.5309643117 0.3432480081 H 0.0677642000 0 H2_0 H -0.7911632765 0.6423480051 0.3387473065 H 0.0677642000 0 H3_0 H -0.9267065308 0.8036465513 0.3279247359 H 0.0677642000 0 H8_0 H -1.0189003170 0.7446548514 0.4701526767 H 0.1201610000 0 C3_0 C -0.4261610864 0.7978074938 0.7590924552 C3 -0.3694294000 2 C7_0 C -0.4212602865 0.8088623993 0.6259496883 C3 -0.1393062000 2 N2_0 N -0.9547344870 0.8526998131 0.6752890208 N -0.4826460000 1 N1_0 N -0.4887976647 0.7922379280 0.8187045743 N 0.6580224000 2 C4_0 C -0.2916431442 0.8050923651 0.7835085946 C3 -0.0094750000 2 C6_0 C -0.2892405723 0.8188832062 0.6514938821 C3 -0.1201610000 2 H7_0 H -0.4684137609 0.8158361062 0.5642110434 H 0.1201610000 0 O0_0 O -0.6099506682 0.8001995418 0.7997790654 O1 -0.3770620000 2 O1_0 O -0.4236558593 0.7807134083 0.8876352835 O1 -0.3770620000 2 C5_0 C -0.2228718952 0.8159726964 0.7305880293 C3 -0.1201610000 2 H4_0 H -0.2447424282 0.8036216914 0.8454003356 H 0.1201610000 0 H6_0 H -0.2358650667 0.8306021290 0.6092160427 H 0.1201610000 0 H5_0 H -0.1190331626 0.8230139267 0.7489418518 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1955 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 23.0076685306 _cell_length_b 4.0220449831 _cell_length_c 13.0611520710 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4957077358 0.1374159410 0.0276024690 S2 -0.0456008000 3 C8_0 C 0.4506438514 -0.0017695221 0.1240501351 C3 0.4517458000 2 C11_0 C 0.5578300400 -0.0180447360 0.0863300972 C3 0.0995224000 2 N0_0 N 0.3921891053 0.0545956684 0.1339836732 N -0.5066723000 2 C9_0 C 0.4830964793 -0.1748422489 0.1979334757 C3 -0.4854364000 2 C1_0 C 0.6159428835 0.0282420607 0.0380695770 C4 -0.1639421000 3 C10_0 C 0.5439120969 -0.1767332720 0.1757540648 C3 -0.1193350000 2 C2_0 C 0.3532767565 0.2241721598 0.0743808588 C3 0.4659746000 2 H0_0 H 0.3729251452 -0.0254346845 0.2015303724 H 0.3325750000 0 C0_0 C 0.4564818381 -0.3375874630 0.2809442234 C2 0.5043514000 1 H1_0 H 0.6222938326 0.2860211789 0.0129680446 H 0.0677642000 0 H2_0 H 0.6207738721 -0.1283216440 -0.0304680601 H 0.0677642000 0 H3_0 H 0.6497720198 -0.0363009972 0.0938238964 H 0.0677642000 0 H8_0 H 0.5760966139 -0.2962570677 0.2244730619 H 0.1201610000 0 C3_0 C 0.2944873502 0.2680805869 0.1084906937 C3 -0.3694294000 2 C7_0 C 0.3675486529 0.3620427298 -0.0220800561 C3 -0.1393062000 2 N2_0 N 0.4328132485 -0.4804677327 0.3471016179 N -0.4826460000 1 N1_0 N 0.2729527766 0.1261258720 0.2018281935 N 0.6580224000 2 C4_0 C 0.2543159230 0.4462615196 0.0486948050 C3 -0.0094750000 2 C6_0 C 0.3270074140 0.5334808166 -0.0798995750 C3 -0.1201610000 2 H7_0 H 0.4112550197 0.3313968448 -0.0522301350 H 0.1201610000 0 O0_0 O 0.3075141052 -0.0320549118 0.2598114448 O1 -0.3770620000 2 O1_0 O 0.2204027111 0.1550471612 0.2238156714 O1 -0.3770620000 2 C5_0 C 0.2698188460 0.5788991187 -0.0448274490 C3 -0.1201610000 2 H4_0 H 0.2106755864 0.4761480235 0.0790412129 H 0.1201610000 0 H6_0 H 0.3394970767 0.6359156543 -0.1539704816 H 0.1201610000 0 H5_0 H 0.2386224422 0.7164845062 -0.0910745309 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1956 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2685621572 _cell_length_b 23.2292090918 _cell_length_c 14.5003999270 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.5806263558 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6777026030 0.2093880111 0.0980767126 S2 -0.0456008000 3 C8_0 C -0.8744245615 0.2348910600 0.2079059733 C3 0.4517458000 2 C11_0 C -0.7295405837 0.1379840574 0.1389627946 C3 0.0995224000 2 N0_0 N -0.9345397333 0.2907247717 0.2328265620 N -0.5066723000 2 C9_0 C -0.9761494672 0.1887708248 0.2733208238 C3 -0.4854364000 2 C1_0 C -0.6023488129 0.0905574586 0.0754751107 C4 -0.1639421000 3 C10_0 C -0.8914986634 0.1342778549 0.2331721567 C3 -0.1193350000 2 C2_0 C -0.8597418188 0.3422658497 0.1853598109 C3 0.4659746000 2 H0_0 H -1.0600268330 0.2966961461 0.3017803977 H 0.3325750000 0 C0_0 C -1.1457091459 0.1973527893 0.3667378528 C2 0.5043514000 1 H1_0 H -0.5829309166 0.0886208816 -0.0050342687 H 0.0677642000 0 H2_0 H -0.6589471951 0.0491737154 0.1147077785 H 0.0677642000 0 H3_0 H -0.4628324806 0.0960794903 0.0654929896 H 0.0677642000 0 H8_0 H -0.9472234671 0.0941258610 0.2755675531 H 0.1201610000 0 C3_0 C -0.9540798993 0.3951907677 0.2324795225 C3 -0.3694294000 2 C7_0 C -0.6881249988 0.3468926486 0.0907767792 C3 -0.1393062000 2 N2_0 N -1.2871274555 0.2066932116 0.4432734143 N -0.4826460000 1 N1_0 N -1.1234176160 0.3972937895 0.3317904552 N 0.6580224000 2 C4_0 C -0.8812646994 0.4483390500 0.1830265973 C3 -0.0094750000 2 C6_0 C -0.6180652481 0.3997345655 0.0444418615 C3 -0.1201610000 2 H7_0 H -0.6048793914 0.3088847558 0.0530817107 H 0.1201610000 0 O0_0 O -1.1867294568 0.4450510971 0.3737995165 O1 -0.3770620000 2 O1_0 O -1.2052823029 0.3506878798 0.3750887131 O1 -0.3770620000 2 C5_0 C -0.7155344123 0.4509989358 0.0891965182 C3 -0.1201610000 2 H4_0 H -0.9612535215 0.4868417727 0.2209058428 H 0.1201610000 0 H6_0 H -0.4843811532 0.4005668710 -0.0283055423 H 0.1201610000 0 H5_0 H -0.6628152551 0.4923177384 0.0505680616 H 0.1201610000 0 O1_1 O -0.9756772009 0.2733794865 0.0117999056 O1 -0.3770620000 2 N1_1 N -1.0451178736 0.2234018236 0.0382936293 N 0.6580224000 2 O0_1 O -0.9620186205 0.1802643769 -0.0151003667 O1 -0.3770620000 2 C3_1 C -1.2216867244 0.2166815160 0.1324843060 C3 -0.3694294000 2 C2_1 C -1.3356719304 0.2645989445 0.1908283923 C3 0.4659746000 2 C4_1 C -1.2786134466 0.1599334965 0.1660108527 C3 -0.0094750000 2 N0_1 N -1.2763227924 0.3196336736 0.1573143560 N -0.5066723000 2 C7_1 C -1.5076038929 0.2514826957 0.2811033723 C3 -0.1393062000 2 C5_1 C -1.4459446326 0.1490240904 0.2558261134 C3 -0.1201610000 2 H4_1 H -1.1845660101 0.1257041112 0.1187328338 H 0.1201610000 0 C8_1 C -1.3599912335 0.3719309085 0.1925680463 C3 0.4517458000 2 H0_1 H -1.1468336961 0.3197470020 0.0898280958 H 0.3325750000 0 C6_1 C -1.5610677522 0.1952694721 0.3127501035 C3 -0.1201610000 2 H7_1 H -1.6027020790 0.2855137912 0.3282433427 H 0.1201610000 0 H5_1 H -1.4899977486 0.1050940996 0.2824351315 H 0.1201610000 0 S0_1 S -1.5691836921 0.3849705276 0.3050526988 S2 -0.0456008000 3 C9_1 C -1.2808853640 0.4240023463 0.1404881784 C3 -0.4854364000 2 H6_1 H -1.6951275993 0.1875742681 0.3827179456 H 0.1201610000 0 C11_1 C -1.5523804469 0.4589791903 0.2849764052 C3 0.0995224000 2 C0_1 C -1.1135033392 0.4258204252 0.0431989083 C2 0.5043514000 1 C10_1 C -1.3916427586 0.4730450009 0.1948643257 C3 -0.1193350000 2 C1_1 C -1.7058518084 0.4963593663 0.3625733062 C4 -0.1639421000 3 N2_1 N -0.9750820304 0.4260347728 -0.0380587857 N -0.4826460000 1 H8_1 H -1.3485040571 0.5167444682 0.1660182427 H 0.1201610000 0 H1_1 H -1.7191807049 0.4948404108 0.4418565659 H 0.0677642000 0 H2_1 H -1.6783027752 0.5411252023 0.3357434045 H 0.0677642000 0 H3_1 H -1.8408035301 0.4840147308 0.3706947599 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1957 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 21.0199464526 _cell_length_b 6.7232287170 _cell_length_c 17.3085800908 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1091871085 0.2647381569 0.3238342072 S2 -0.0456008000 3 C8_0 C 0.1530863687 0.2738669783 0.4080980459 C3 0.4517458000 2 C11_0 C 0.1758721365 0.2872941278 0.2652180917 C3 0.0995224000 2 N0_0 N 0.1315888726 0.2618259386 0.4827200122 N -0.5066723000 2 C9_0 C 0.2179672804 0.2927330851 0.3898857781 C3 -0.4854364000 2 C1_0 C 0.1688289721 0.2849932600 0.1794981491 C4 -0.1639421000 3 C10_0 C 0.2300350805 0.3004072509 0.3087723186 C3 -0.1193350000 2 C2_0 C 0.0718438537 0.2524412596 0.5135922227 C3 0.4659746000 2 H0_0 H 0.1660817908 0.2539580319 0.5255360466 H 0.3325750000 0 C0_0 C 0.2650510740 0.3023107033 0.4476211766 C2 0.5043514000 1 H1_0 H 0.1210635525 0.3325899849 0.1615489700 H 0.0677642000 0 H2_0 H 0.1772901813 0.1360909818 0.1554602687 H 0.0677642000 0 H3_0 H 0.2035748805 0.3850655457 0.1527265156 H 0.0677642000 0 H8_0 H 0.2774372381 0.3139044623 0.2839236401 H 0.1201610000 0 C3_0 C 0.0632635488 0.2390330057 0.5958724261 C3 -0.3694294000 2 C7_0 C 0.0159172544 0.2560465159 0.4681176923 C3 -0.1393062000 2 N2_0 N 0.3031402391 0.3094196580 0.4969383878 N -0.4826460000 1 N1_0 N 0.1156021714 0.2287076216 0.6489561241 N 0.6580224000 2 C4_0 C 0.0018453555 0.2333730299 0.6280941812 C3 -0.0094750000 2 C6_0 C -0.0438476782 0.2487816708 0.5011003518 C3 -0.1201610000 2 H7_0 H 0.0198179999 0.2660678775 0.4056576700 H 0.1201610000 0 O0_0 O 0.1049718995 0.2146875854 0.7198901597 O1 -0.3770620000 2 O1_0 O 0.1720308165 0.2324846698 0.6229736914 O1 -0.3770620000 2 C5_0 C -0.0514312287 0.2383860675 0.5817514843 C3 -0.1201610000 2 H4_0 H -0.0026868749 0.2235635692 0.6904571841 H 0.1201610000 0 H6_0 H -0.0861387195 0.2503803986 0.4647231769 H 0.1201610000 0 H5_0 H -0.0986740978 0.2330739128 0.6073084844 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1958 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1561097113 _cell_length_b 18.2504783866 _cell_length_c 16.2382992685 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.0030176205 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4774556917 0.1567114967 0.8579513208 S2 -0.0456008000 3 C8_0 C -1.5618710151 0.1899339043 0.9619421796 C3 0.4517458000 2 C11_0 C -1.2831681646 0.0780398937 0.8811721018 C3 0.0995224000 2 N0_0 N -1.7261455096 0.2532920114 0.9951561654 N -0.5066723000 2 C9_0 C -1.4338004324 0.1417540392 1.0120536129 C3 -0.4854364000 2 C1_0 C -1.1332810750 0.0220616886 0.8140392319 C4 -0.1639421000 3 C10_0 C -1.2807382406 0.0785501740 0.9651253125 C3 -0.1193350000 2 C2_0 C -1.8828536837 0.3061798063 0.9608072937 C3 0.4659746000 2 H0_0 H -1.7573583442 0.2631901782 1.0600005521 H 0.3325750000 0 C0_0 C -1.4324750807 0.1567795295 1.0970163897 C2 0.5043514000 1 H1_0 H -1.0257298491 -0.0224453621 0.8431285738 H 0.0677642000 0 H2_0 H -0.9325378391 0.0459063947 0.7609161570 H 0.0677642000 0 H3_0 H -1.3188980710 -0.0017381738 0.7855993704 H 0.0677642000 0 H8_0 H -1.1719575895 0.0350405874 0.9939828480 H 0.1201610000 0 C3_0 C -2.0642406463 0.3639263709 1.0145494008 C3 -0.3694294000 2 C7_0 C -1.8786826713 0.3074068642 0.8735490867 C3 -0.1393062000 2 N2_0 N -1.4176075945 0.1696608557 1.1665218537 N -0.4826460000 1 N1_0 N -2.1027522179 0.3682147741 1.1052318548 N 0.6580224000 2 C4_0 C -2.2176426743 0.4198326140 0.9800158080 C3 -0.0094750000 2 C6_0 C -2.0382374131 0.3622037951 0.8413266122 C3 -0.1201610000 2 H7_0 H -1.7427016778 0.2656647048 0.8291674277 H 0.1201610000 0 O0_0 O -2.2955320781 0.4152393662 1.1493680433 O1 -0.3770620000 2 O1_0 O -1.9409214336 0.3243583965 1.1385736304 O1 -0.3770620000 2 C5_0 C -2.2055281300 0.4197341051 0.8941807998 C3 -0.1201610000 2 H4_0 H -2.3451923994 0.4626299422 1.0239700093 H 0.1201610000 0 H6_0 H -2.0312439547 0.3598762271 0.7738156453 H 0.1201610000 0 H5_0 H -2.3267768633 0.4631856154 0.8680967322 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1959 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 6.8292453812 _cell_length_b 37.3397432429 _cell_length_c 4.7260034807 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7897920538 0.0924236887 0.5021823866 S2 -0.0456008000 3 C8_0 C 0.6034728837 0.1043989679 0.2738552135 C3 0.4517458000 2 C11_0 C 0.6656601034 0.0545613591 0.6201747421 C3 0.0995224000 2 N0_0 N 0.5971405564 0.1334757187 0.0977523573 N -0.5066723000 2 C9_0 C 0.4497992402 0.0794837849 0.2903079434 C3 -0.4854364000 2 C1_0 C 0.7580368992 0.0299768950 0.8307838851 C4 -0.1639421000 3 C10_0 C 0.4878550295 0.0515469717 0.4886277030 C3 -0.1193350000 2 C2_0 C 0.7280555268 0.1604468899 0.0438404514 C3 0.4659746000 2 H0_0 H 0.4735236352 0.1359527333 -0.0286824152 H 0.3325750000 0 C0_0 C 0.2812479701 0.0816335024 0.1196985328 C2 0.5043514000 1 H1_0 H 0.8512012127 0.0445466010 0.9806744372 H 0.0677642000 0 H2_0 H 0.8511781369 0.0097936753 0.7270722415 H 0.0677642000 0 H3_0 H 0.6446946178 0.0157054777 0.9506617788 H 0.0677642000 0 H8_0 H 0.3840507956 0.0301600146 0.5313961317 H 0.1201610000 0 C3_0 C 0.6825666250 0.1872254203 -0.1642493156 C3 -0.3694294000 2 C7_0 C 0.9094382898 0.1638582211 0.1848442409 C3 -0.1393062000 2 N2_0 N 0.1438119258 0.0833516790 -0.0281035334 N -0.4826460000 1 N1_0 N 0.5056548767 0.1866591152 -0.3274588747 N 0.6580224000 2 C4_0 C 0.8141454545 0.2152922002 -0.2208885543 C3 -0.0094750000 2 C6_0 C 1.0365575300 0.1917599639 0.1264561361 C3 -0.1201610000 2 H7_0 H 0.9524505594 0.1443540483 0.3437910418 H 0.1201610000 0 O0_0 O 0.3823122604 0.1616844467 -0.2900321432 O1 -0.3770620000 2 O1_0 O 0.4761691991 0.2106005350 -0.5070369156 O1 -0.3770620000 2 C5_0 C 0.9897164772 0.2177363971 -0.0776955382 C3 -0.1201610000 2 H4_0 H 0.7745398998 0.2347854635 -0.3817459125 H 0.1201610000 0 H6_0 H 1.1741596961 0.1933435650 0.2429980505 H 0.1201610000 0 H5_0 H 1.0904502888 0.2394844296 -0.1257381554 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1960 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.1716010577 _cell_length_b 7.4792102749 _cell_length_c 39.5581620882 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2459570866 0.1962200154 0.1579770002 S2 -0.0456008000 3 C8_0 C -0.0428383815 0.1846762966 0.1460329274 C3 0.4517458000 2 C11_0 C -0.1990349695 0.2922086747 0.1968490491 C3 0.0995224000 2 N0_0 N 0.0188512524 0.1120149498 0.1170027719 N -0.5066723000 2 C9_0 C 0.0574807686 0.2574443593 0.1713634143 C3 -0.4854364000 2 C1_0 C -0.3306078096 0.3338264140 0.2217261588 C4 -0.1639421000 3 C10_0 C -0.0339356672 0.3175932949 0.1999133582 C3 -0.1193350000 2 C2_0 C -0.0545187852 0.0319569220 0.0898475784 C3 0.4659746000 2 H0_0 H 0.1453017147 0.1056486734 0.1150917060 H 0.3325750000 0 C0_0 C 0.2291423592 0.2642227658 0.1689050616 C2 0.5043514000 1 H1_0 H -0.2773435749 0.3965921977 0.2442704643 H 0.0677642000 0 H2_0 H -0.3953363941 0.2120876568 0.2297241881 H 0.0677642000 0 H3_0 H -0.4232481576 0.4243578430 0.2111896774 H 0.0677642000 0 H8_0 H 0.0234665466 0.3776148581 0.2219566289 H 0.1201610000 0 C3_0 C 0.0440517770 -0.0474075785 0.0637865291 C3 -0.3694294000 2 C7_0 C -0.2260250018 0.0234398943 0.0854531741 C3 -0.1393062000 2 N2_0 N 0.3721236189 0.2680708132 0.1667285349 N -0.4826460000 1 N1_0 N 0.2188803796 -0.0545170925 0.0654301556 N 0.6580224000 2 C4_0 C -0.0293269381 -0.1228918498 0.0349877660 C3 -0.0094750000 2 C6_0 C -0.2954433483 -0.0511637617 0.0568332316 C3 -0.1201610000 2 H7_0 H -0.3072120199 0.0808060603 0.1043205299 H 0.1201610000 0 O0_0 O 0.2933151788 0.0209964322 0.0896688744 O1 -0.3770620000 2 O1_0 O 0.2963524106 -0.1354214923 0.0429227210 O1 -0.3770620000 2 C5_0 C -0.1970193084 -0.1231392491 0.0311134582 C3 -0.1201610000 2 H4_0 H 0.0500915865 -0.1800195021 0.0158239802 H 0.1201610000 0 H6_0 H -0.4283932949 -0.0532334115 0.0545240153 H 0.1201610000 0 H5_0 H -0.2505173699 -0.1805494556 0.0083988294 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1961 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1432627306 _cell_length_b 13.7643075460 _cell_length_c 12.6636620660 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.9273864211 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7291605960 0.4632867316 0.7899777617 S2 -0.0456008000 3 C8_0 C 0.7974161351 0.5276039187 0.7024604577 C3 0.4517458000 2 C11_0 C 0.7838088782 0.5583514659 0.8937752402 C3 0.0995224000 2 N0_0 N 0.7834925114 0.4981500416 0.5946576111 N -0.5066723000 2 C9_0 C 0.8646706037 0.6199429035 0.7550286352 C3 -0.4854364000 2 C1_0 C 0.7438146025 0.5469806188 0.9952474412 C4 -0.1639421000 3 C10_0 C 0.8561740033 0.6361197085 0.8636959271 C3 -0.1193350000 2 C2_0 C 0.7204032277 0.4129272185 0.5293182897 C3 0.4659746000 2 H0_0 H 0.8166782393 0.5491205258 0.5485035068 H 0.3325750000 0 C0_0 C 0.9237291005 0.6878874398 0.6985225137 C2 0.5043514000 1 H1_0 H 0.8136186204 0.4819887050 1.0519284156 H 0.0677642000 0 H2_0 H 0.5874441318 0.5399853638 0.9565392603 H 0.0677642000 0 H3_0 H 0.7985281590 0.6105604892 1.0565788043 H 0.0677642000 0 H8_0 H 0.9010819087 0.7034154659 0.9169473379 H 0.1201610000 0 C3_0 C 0.6993851450 0.4039643668 0.4098589368 C3 -0.3694294000 2 C7_0 C 0.6719317430 0.3304237444 0.5736842100 C3 -0.1393062000 2 N2_0 N 0.9689332686 0.7413295838 0.6462132281 N -0.4826460000 1 N1_0 N 0.7506057673 0.4805352163 0.3554921641 N 0.6580224000 2 C4_0 C 0.6231133569 0.3187837888 0.3391250896 C3 -0.0094750000 2 C6_0 C 0.5966910970 0.2473829352 0.5021923669 C3 -0.1201610000 2 H7_0 H 0.6991747035 0.3305103657 0.6673946140 H 0.1201610000 0 O0_0 O 0.7328669317 0.4673992679 0.2525838145 O1 -0.3770620000 2 O1_0 O 0.8117644736 0.5607759895 0.4128245358 O1 -0.3770620000 2 C5_0 C 0.5673286836 0.2415615434 0.3827805622 C3 -0.1201610000 2 H4_0 H 0.6080997526 0.3166987813 0.2487326565 H 0.1201610000 0 H6_0 H 0.5607907042 0.1856630287 0.5402179381 H 0.1201610000 0 H5_0 H 0.5010778605 0.1774664440 0.3251615061 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1962 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.0104081269 _cell_length_b 8.9728516508 _cell_length_c 11.1142541655 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.6049754206 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1107371045 0.7033088681 -0.3265458625 S2 -0.0456008000 3 C8_0 C 0.1000734328 0.8920274779 -0.3015047459 C3 0.4517458000 2 C11_0 C 0.0708191544 0.6522779236 -0.1976682154 C3 0.0995224000 2 N0_0 N 0.1215127270 1.0081608337 -0.3704097312 N -0.5066723000 2 C9_0 C 0.0658651368 0.9122549073 -0.1960159053 C3 -0.4854364000 2 C1_0 C 0.0637133305 0.4927201633 -0.1639014596 C4 -0.1639421000 3 C10_0 C 0.0497836577 0.7753050574 -0.1384276829 C3 -0.1193350000 2 C2_0 C 0.1583015934 1.0107489753 -0.4692906404 C3 0.4659746000 2 H0_0 H 0.1108471526 1.1148060515 -0.3419148787 H 0.3325750000 0 C0_0 C 0.0487892549 1.0517005479 -0.1489112587 C2 0.5043514000 1 H1_0 H 0.0503048090 0.4241670063 -0.2385134692 H 0.0677642000 0 H2_0 H 0.0323276819 0.4827110145 -0.0886430945 H 0.0677642000 0 H3_0 H 0.1027507544 0.4443015288 -0.1347629144 H 0.0677642000 0 H8_0 H 0.0231297349 0.7705590431 -0.0556602773 H 0.1201610000 0 C3_0 C 0.1769433796 1.1493265146 -0.5223788814 C3 -0.3694294000 2 C7_0 C 0.1798618636 0.8797164991 -0.5255973649 C3 -0.1393062000 2 N2_0 N 0.0335345740 1.1649504415 -0.1063049872 N -0.4826460000 1 N1_0 N 0.1597238722 1.2921413953 -0.4749765015 N 0.6580224000 2 C4_0 C 0.2140698025 1.1514467168 -0.6248752222 C3 -0.0094750000 2 C6_0 C 0.2169097975 0.8850625842 -0.6255395994 C3 -0.1201610000 2 H7_0 H 0.1671049790 0.7709491101 -0.4910339610 H 0.1201610000 0 O0_0 O 0.1280121922 1.2971326145 -0.3797703257 O1 -0.3770620000 2 O1_0 O 0.1769364465 1.4078834517 -0.5267944382 O1 -0.3770620000 2 C5_0 C 0.2344946666 1.0212671046 -0.6769667795 C3 -0.1201610000 2 H4_0 H 0.2263882501 1.2604564057 -0.6596285797 H 0.1201610000 0 H6_0 H 0.2324846732 0.7800699938 -0.6634494908 H 0.1201610000 0 H5_0 H 0.2640760109 1.0242014186 -0.7552117543 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1963 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 9.1298991342 _cell_length_b 8.3388282273 _cell_length_c 16.5290401097 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.4073412344 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4629764207 0.6935462270 0.6255424981 S2 -0.0456008000 3 C8_0 C -0.5486111475 0.8722174496 0.5951879524 C3 0.4517458000 2 C11_0 C -0.3310292110 0.7860474183 0.6967493923 C3 0.0995224000 2 N0_0 N -0.6706039609 0.8931818520 0.5372947912 N -0.5066723000 2 C9_0 C -0.4747509966 1.0004383360 0.6389872584 C3 -0.4854364000 2 C1_0 C -0.2191354418 0.6855747801 0.7484796266 C4 -0.1639421000 3 C10_0 C -0.3510300243 0.9487231316 0.6962352670 C3 -0.1193350000 2 C2_0 C -0.7623420456 0.7862308909 0.4919298790 C3 0.4659746000 2 H0_0 H -0.7049613149 1.0103439125 0.5246074088 H 0.3325750000 0 C0_0 C -0.5259322556 1.1595406921 0.6276350206 C2 0.5043514000 1 H1_0 H -0.2729327249 0.5944466347 0.7823386029 H 0.0677642000 0 H2_0 H -0.1493554459 0.7614103086 0.7925382075 H 0.0677642000 0 H3_0 H -0.1472751435 0.6220257130 0.7112613868 H 0.0677642000 0 H8_0 H -0.2812018047 1.0300367202 0.7364544985 H 0.1201610000 0 C3_0 C -0.8831790022 0.8434989764 0.4335527664 C3 -0.3694294000 2 C7_0 C -0.7457867934 0.6181520183 0.4992773254 C3 -0.1393062000 2 N2_0 N -0.5741160476 1.2892229599 0.6160442299 N -0.4826460000 1 N1_0 N -0.9154073772 1.0102356269 0.4213872107 N 0.6580224000 2 C4_0 C -0.9796417446 0.7358215447 0.3868341581 C3 -0.0094750000 2 C6_0 C -0.8422017940 0.5144574573 0.4529383906 C3 -0.1201610000 2 H7_0 H -0.6579710483 0.5657605373 0.5428125624 H 0.1201610000 0 O0_0 O -1.0221125334 1.0523130174 0.3697527195 O1 -0.3770620000 2 O1_0 O -0.8355979340 1.1132713018 0.4639388242 O1 -0.3770620000 2 C5_0 C -0.9599902124 0.5726408699 0.3961636427 C3 -0.1201610000 2 H4_0 H -1.0710356909 0.7857076794 0.3448523421 H 0.1201610000 0 H6_0 H -0.8272509466 0.3856622663 0.4616539183 H 0.1201610000 0 H5_0 H -1.0371757120 0.4898805576 0.3614920061 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1964 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 5.6617126431 _cell_length_b 15.5496738205 _cell_length_c 27.5069858803 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.4531231448 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1203505577 -0.2594938881 0.8455796949 S2 -0.0456008000 3 C8_0 C -1.1034227431 -0.3698719604 0.8515948018 C3 0.4517458000 2 C11_0 C -0.8688032540 -0.2540209036 0.8090926383 C3 0.0995224000 2 N0_0 N -1.2502863737 -0.4221036676 0.8783600767 N -0.5066723000 2 C9_0 C -0.9078368369 -0.4011136750 0.8251849579 C3 -0.4854364000 2 C1_0 C -0.7751623875 -0.1692706529 0.7924450846 C4 -0.1639421000 3 C10_0 C -0.7775948710 -0.3344215837 0.8014623421 C3 -0.1193350000 2 C2_0 C -1.4397578586 -0.4045082537 0.9081007250 C3 0.4659746000 2 H0_0 H -1.2107076583 -0.4872511653 0.8787373381 H 0.3325750000 0 C0_0 C -0.8401096469 -0.4880974766 0.8247802319 C2 0.5043514000 1 H1_0 H -0.7210842709 -0.1721462591 0.7540553329 H 0.0677642000 0 H2_0 H -0.6200028476 -0.1506019941 0.8136993369 H 0.0677642000 0 H3_0 H -0.9074237388 -0.1183057856 0.7965493514 H 0.0677642000 0 H8_0 H -0.6183713626 -0.3466621752 0.7801669035 H 0.1201610000 0 C3_0 C -1.5625215580 -0.4732898899 0.9322529551 C3 -0.3694294000 2 C7_0 C -1.5285947494 -0.3205517060 0.9159583872 C3 -0.1393062000 2 N2_0 N -0.7810747230 -0.5603182696 0.8253213647 N -0.4826460000 1 N1_0 N -1.4896803342 -0.5615531519 0.9289655581 N 0.6580224000 2 C4_0 C -1.7647303008 -0.4567063288 0.9607051946 C3 -0.0094750000 2 C6_0 C -1.7278948025 -0.3057664834 0.9442465240 C3 -0.1201610000 2 H7_0 H -1.4416305355 -0.2655313760 0.8992651369 H 0.1201610000 0 O0_0 O -1.6080998840 -0.6181915972 0.9499332181 O1 -0.3770620000 2 O1_0 O -1.3033800391 -0.5801580246 0.9052341056 O1 -0.3770620000 2 C5_0 C -1.8487364056 -0.3740692065 0.9669084059 C3 -0.1201610000 2 H4_0 H -1.8508315035 -0.5119696582 0.9772584943 H 0.1201610000 0 H6_0 H -1.7923432062 -0.2400534621 0.9482284342 H 0.1201610000 0 H5_0 H -2.0059985414 -0.3618306904 0.9890226409 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1965 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4385614417 _cell_length_b 15.5010862253 _cell_length_c 9.4418616682 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.7932464220 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0450874663 0.8271642754 0.3306864582 S2 -0.0456008000 3 C8_0 C 0.0673305694 0.9199398092 0.3570054338 C3 0.4517458000 2 C11_0 C -0.1518009212 0.8667161324 0.1773094741 C3 0.0995224000 2 N0_0 N 0.1845849750 0.9366790238 0.4650840302 N -0.5066723000 2 C9_0 C 0.0203924722 0.9801687333 0.2496249480 C3 -0.4854364000 2 C1_0 C -0.2772571613 0.8133697763 0.0962996715 C4 -0.1639421000 3 C10_0 C -0.1039774024 0.9487930967 0.1489680408 C3 -0.1193350000 2 C2_0 C 0.2600118651 0.8849472496 0.5685574364 C3 0.4659746000 2 H0_0 H 0.2315983599 0.9985114927 0.4701984637 H 0.3325750000 0 C0_0 C 0.0906305906 1.0621739137 0.2433898527 C2 0.5043514000 1 H1_0 H -0.2691148138 0.7454657461 0.1282583857 H 0.0677642000 0 H2_0 H -0.2634543696 0.8176203567 -0.0179526543 H 0.0677642000 0 H3_0 H -0.3965319771 0.8369673385 0.1142097248 H 0.0677642000 0 H8_0 H -0.1552955455 0.9865225906 0.0585019342 H 0.1201610000 0 C3_0 C 0.3783987651 0.9202723260 0.6724022177 C3 -0.3694294000 2 C7_0 C 0.2285078224 0.7957826368 0.5791198108 C3 -0.1393062000 2 N2_0 N 0.1497260015 1.1303644431 0.2388817214 N -0.4826460000 1 N1_0 N 0.4296598983 1.0085104016 0.6700393716 N 0.6580224000 2 C4_0 C 0.4541307911 0.8681510119 0.7805794498 C3 -0.0094750000 2 C6_0 C 0.3078202015 0.7452301126 0.6843443564 C3 -0.1201610000 2 H7_0 H 0.1428689246 0.7651276847 0.5012708836 H 0.1201610000 0 O0_0 O 0.3714058908 1.0577198830 0.5707600027 O1 -0.3770620000 2 O1_0 O 0.5317328882 1.0352779747 0.7645759492 O1 -0.3770620000 2 C5_0 C 0.4202535120 0.7812045967 0.7874666313 C3 -0.1201610000 2 H4_0 H 0.5426322229 0.8985277019 0.8559809400 H 0.1201610000 0 H6_0 H 0.2839171171 0.6761447795 0.6858487839 H 0.1201610000 0 H5_0 H 0.4821892823 0.7405937648 0.8693612337 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1966 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2973655219 _cell_length_b 6.5382167413 _cell_length_c 23.8755015659 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.4630174194 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1540821149 0.8083025922 0.6874025200 S2 -0.0456008000 3 C8_0 C -1.3641865328 0.8079912852 0.7254018236 C3 0.4517458000 2 C11_0 C -1.1952080432 0.8115489266 0.6201289635 C3 0.0995224000 2 N0_0 N -1.4342994315 0.8075403467 0.7847417520 N -0.5066723000 2 C9_0 C -1.4632721505 0.8100910278 0.6863791035 C3 -0.4854364000 2 C1_0 C -1.0529404307 0.8065775710 0.5653988282 C4 -0.1639421000 3 C10_0 C -1.3646719089 0.8126338446 0.6266928949 C3 -0.1193350000 2 C2_0 C -1.3668528414 0.8097792270 0.8306981469 C3 0.4659746000 2 H0_0 H -1.5648619133 0.8078033127 0.7994409289 H 0.3325750000 0 C0_0 C -1.6401748013 0.8103786921 0.7065574706 C2 0.5043514000 1 H1_0 H -1.0133493776 0.6490094395 0.5522923744 H 0.0677642000 0 H2_0 H -0.9423044144 0.8892820942 0.5700773929 H 0.0677642000 0 H3_0 H -1.0912450391 0.8782469152 0.5296682404 H 0.0677642000 0 H8_0 H -1.4192087061 0.8155206304 0.5902739798 H 0.1201610000 0 C3_0 C -1.4764103587 0.8128229070 0.8894377136 C3 -0.3694294000 2 C7_0 C -1.1920563771 0.8099625850 0.8240240033 C3 -0.1393062000 2 N2_0 N -1.7867809177 0.8100635877 0.7258855712 N -0.4826460000 1 N1_0 N -1.6558425367 0.8144927267 0.9024624097 N 0.6580224000 2 C4_0 C -1.4101952930 0.8169742964 0.9375611122 C3 -0.0094750000 2 C6_0 C -1.1298637932 0.8148930532 0.8718989224 C3 -0.1201610000 2 H7_0 H -1.1019531260 0.8069632354 0.7808407704 H 0.1201610000 0 O0_0 O -1.7441389091 0.8185509370 0.9544131507 O1 -0.3770620000 2 O1_0 O -1.7225696647 0.8122705042 0.8608027300 O1 -0.3770620000 2 C5_0 C -1.2386765231 0.8191815083 0.9292105348 C3 -0.1201610000 2 H4_0 H -1.4991495851 0.8195626439 0.9809670210 H 0.1201610000 0 H6_0 H -0.9941346380 0.8157112670 0.8647978422 H 0.1201610000 0 H5_0 H -1.1882166222 0.8264444984 0.9665656346 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1967 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.9433644013 _cell_length_b 16.6879363744 _cell_length_c 7.3299194767 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.8777402951 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4304384993 0.5751743745 -0.6718351092 S2 -0.0456008000 3 C8_0 C -0.4031532820 0.6770002980 -0.6421585888 C3 0.4517458000 2 C11_0 C -0.5978783388 0.5878135372 -0.7891242874 C3 0.0995224000 2 N0_0 N -0.2870838208 0.7144319461 -0.5496072914 N -0.5066723000 2 C9_0 C -0.5211354232 0.7192869972 -0.7250186339 C3 -0.4854364000 2 C1_0 C -0.6835982502 0.5177743822 -0.8636869539 C4 -0.1639421000 3 C10_0 C -0.6303413355 0.6674259740 -0.8058204473 C3 -0.1193350000 2 C2_0 C -0.1660089854 0.6853100138 -0.4511710304 C3 0.4659746000 2 H0_0 H -0.2890205466 0.7765888106 -0.5448827427 H 0.3325750000 0 C0_0 C -0.5312646618 0.8035175565 -0.7285225437 C2 0.5043514000 1 H1_0 H -0.6654497154 0.4658792321 -0.7709486156 H 0.0677642000 0 H2_0 H -0.6609031540 0.4981282211 -0.9978981862 H 0.0677642000 0 H3_0 H -0.7923641104 0.5338710463 -0.8838879508 H 0.0677642000 0 H8_0 H -0.7298322643 0.6890476321 -0.8758936275 H 0.1201610000 0 C3_0 C -0.0613710346 0.7395157438 -0.3632304593 C3 -0.3694294000 2 C7_0 C -0.1362704653 0.6026211033 -0.4293859007 C3 -0.1393062000 2 N2_0 N -0.5420049941 0.8734432023 -0.7340641969 N -0.4826460000 1 N1_0 N -0.0771861871 0.8249224842 -0.3717676622 N 0.6580224000 2 C4_0 C 0.0637346352 0.7103851508 -0.2631573909 C3 -0.0094750000 2 C6_0 C -0.0129599405 0.5752823149 -0.3287778210 C3 -0.1201610000 2 H7_0 H -0.2118207857 0.5588059632 -0.4921746770 H 0.1201610000 0 O0_0 O -0.1888400640 0.8546553573 -0.4572000157 O1 -0.3770620000 2 O1_0 O 0.0187550869 0.8684192077 -0.2945954268 O1 -0.3770620000 2 C5_0 C 0.0892203406 0.6291474672 -0.2466938052 C3 -0.1201610000 2 H4_0 H 0.1385423426 0.7543381005 -0.1985059952 H 0.1201610000 0 H6_0 H 0.0039585967 0.5108725126 -0.3125583430 H 0.1201610000 0 H5_0 H 0.1873352486 0.6073954412 -0.1718461633 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1968 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.8801742629 _cell_length_b 13.1707062692 _cell_length_c 11.8880129772 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.3155307206 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4884965747 0.9392542442 0.9750252589 S2 -0.0456008000 3 C8_0 C -0.6624312484 0.8493519514 0.8823553032 C3 0.4517458000 2 C11_0 C -0.5403099349 0.8627328542 1.0922800438 C3 0.0995224000 2 N0_0 N -0.7138997673 0.8568730339 0.7676430331 N -0.5066723000 2 C9_0 C -0.7619323879 0.7630661446 0.9417638747 C3 -0.4854364000 2 C1_0 C -0.4254602752 0.8989161924 1.2069815468 C4 -0.1639421000 3 C10_0 C -0.6899486694 0.7723152234 1.0603844375 C3 -0.1193350000 2 C2_0 C -0.6391039124 0.9310189052 0.6922423030 C3 0.4659746000 2 H0_0 H -0.8400764792 0.7963762641 0.7269226802 H 0.3325750000 0 C0_0 C -0.9216887549 0.6790555766 0.8870639157 C2 0.5043514000 1 H1_0 H -0.1434877533 0.9053284148 1.2170404039 H 0.0677642000 0 H2_0 H -0.5090282149 0.8452448994 1.2704903041 H 0.0677642000 0 H3_0 H -0.5320286019 0.9743477724 1.2237198332 H 0.0677642000 0 H8_0 H -0.7511354733 0.7133229239 1.1200572860 H 0.1201610000 0 C3_0 C -0.7396756666 0.9185443066 0.5748636299 C3 -0.3694294000 2 C7_0 C -0.4630376036 1.0217193106 0.7230450028 C3 -0.1393062000 2 N2_0 N -1.0575997405 0.6111664452 0.8387523319 N -0.4826460000 1 N1_0 N -0.9190118813 0.8303570624 0.5319510244 N 0.6580224000 2 C4_0 C -0.6696789143 0.9943986162 0.4962249484 C3 -0.0094750000 2 C6_0 C -0.3945739151 1.0950419252 0.6438442808 C3 -0.1201610000 2 H7_0 H -0.3750005146 1.0336511510 0.8105738032 H 0.1201610000 0 O0_0 O -1.0013384519 0.7610743040 0.5999326560 O1 -0.3770620000 2 O1_0 O -0.9924380791 0.8227550521 0.4288616330 O1 -0.3770620000 2 C5_0 C -0.4985540456 1.0821462585 0.5296265456 C3 -0.1201610000 2 H4_0 H -0.7565443971 0.9820323761 0.4087401679 H 0.1201610000 0 H6_0 H -0.2539007835 1.1635595964 0.6699457716 H 0.1201610000 0 H5_0 H -0.4458640303 1.1401791834 0.4680049021 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1969 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5840480553 _cell_length_b 8.6330342104 _cell_length_c 17.0090814360 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.7554182001 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6643009238 0.8994795947 -0.1181493519 S2 -0.0456008000 3 C8_0 C -0.6499625591 0.7098358736 -0.1524183716 C3 0.4517458000 2 C11_0 C -0.8389424301 0.9357480000 -0.1459529912 C3 0.0995224000 2 N0_0 N -0.5370657235 0.6004109149 -0.1486097351 N -0.5066723000 2 C9_0 C -0.7764774043 0.6781402790 -0.1853681138 C3 -0.4854364000 2 C1_0 C -0.9242892945 1.0884890222 -0.1275400641 C4 -0.1639421000 3 C10_0 C -0.8820054450 0.8077104633 -0.1815330802 C3 -0.1193350000 2 C2_0 C -0.4188857810 0.6015993772 -0.1107543549 C3 0.4659746000 2 H0_0 H -0.5552325241 0.4892060323 -0.1671005950 H 0.3325750000 0 C0_0 C -0.7965844345 0.5313345971 -0.2165834354 C2 0.5043514000 1 H1_0 H -0.8428556069 1.1854481504 -0.1566668993 H 0.0677642000 0 H2_0 H -0.9740324646 1.1105409774 -0.0599913584 H 0.0677642000 0 H3_0 H -1.0289120655 1.0891363343 -0.1510482942 H 0.0677642000 0 H8_0 H -0.9873104196 0.8052297341 -0.2037973925 H 0.1201610000 0 C3_0 C -0.3445040998 0.4595282236 -0.0975307833 C3 -0.3694294000 2 C7_0 C -0.3662194410 0.7389860039 -0.0819015629 C3 -0.1393062000 2 N2_0 N -0.8124183700 0.4074949375 -0.2410645386 N -0.4826460000 1 N1_0 N -0.3926602431 0.3108537727 -0.1199539975 N 0.6580224000 2 C4_0 C -0.2263845034 0.4592441635 -0.0566027252 C3 -0.0094750000 2 C6_0 C -0.2518251883 0.7354649552 -0.0407779756 C3 -0.1201610000 2 H7_0 H -0.4125024933 0.8507064069 -0.0936247980 H 0.1201610000 0 O0_0 O -0.4989652926 0.3040910288 -0.1569129774 O1 -0.3770620000 2 O1_0 O -0.3310974633 0.1913066889 -0.1015490538 O1 -0.3770620000 2 C5_0 C -0.1812740728 0.5953518769 -0.0273515703 C3 -0.1201610000 2 H4_0 H -0.1753764443 0.3478983872 -0.0476660470 H 0.1201610000 0 H6_0 H -0.2159690908 0.8444061735 -0.0193129403 H 0.1201610000 0 H5_0 H -0.0925851700 0.5943442511 0.0059456259 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1970 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.0644153472 _cell_length_b 7.8359500843 _cell_length_c 14.1092220648 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.3876695936 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4350719141 0.1284109591 0.3859583373 S2 -0.0456008000 3 C8_0 C -0.4060434131 0.1356165946 0.4875580579 C3 0.4517458000 2 C11_0 C -0.4984428649 0.2448480281 0.4435383033 C3 0.0995224000 2 N0_0 N -0.3516438823 0.0735141033 0.4940736578 N -0.5066723000 2 C9_0 C -0.4445962411 0.2277394655 0.5629421175 C3 -0.4854364000 2 C1_0 C -0.5461685813 0.2816589720 0.3920291458 C4 -0.1639421000 3 C10_0 C -0.4968589519 0.2883516355 0.5366885458 C3 -0.1193350000 2 C2_0 C -0.3122934150 -0.0342457819 0.4329603216 C3 0.4659746000 2 H0_0 H -0.3333929348 0.1243830449 0.5477462764 H 0.3325750000 0 C0_0 C -0.4306594418 0.2594409623 0.6529677846 C2 0.5043514000 1 H1_0 H -0.5622357385 0.1646640296 0.3637847235 H 0.0677642000 0 H2_0 H -0.5307051863 0.3692357990 0.3298023886 H 0.0677642000 0 H3_0 H -0.5842323543 0.3427451149 0.4434486557 H 0.0677642000 0 H8_0 H -0.5323935630 0.3581915539 0.5871224138 H 0.1201610000 0 C3_0 C -0.2515420762 -0.0488526070 0.4395751871 C3 -0.3694294000 2 C7_0 C -0.3293192034 -0.1359132410 0.3618790420 C3 -0.1393062000 2 N2_0 N -0.4176135111 0.2860683431 0.7266645642 N -0.4826460000 1 N1_0 N -0.2296094764 0.0379337772 0.5129657094 N 0.6580224000 2 C4_0 C -0.2104983774 -0.1520535576 0.3733340860 C3 -0.0094750000 2 C6_0 C -0.2886012497 -0.2400307043 0.2991341973 C3 -0.1201610000 2 H7_0 H -0.3757111188 -0.1376265822 0.3572663335 H 0.1201610000 0 O0_0 O -0.2660196030 0.1213117527 0.5790734860 O1 -0.3770620000 2 O1_0 O -0.1754341768 0.0288947996 0.5110728047 O1 -0.3770620000 2 C5_0 C -0.2283661509 -0.2462876517 0.3030434942 C3 -0.1201610000 2 H4_0 H -0.1646088954 -0.1554145552 0.3800307407 H 0.1201610000 0 H6_0 H -0.3043519414 -0.3178262333 0.2467800704 H 0.1201610000 0 H5_0 H -0.1963882461 -0.3267670873 0.2526297130 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1971 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.5265079028 _cell_length_b 8.3020646616 _cell_length_c 12.0042572702 _cell_angle_alpha 73.1032861512 _cell_angle_beta 92.8418129857 _cell_angle_gamma 89.3222572826 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7361476149 0.3482298820 0.3766013180 S2 -0.0456008000 3 C8_0 C 0.7444798013 0.1374170373 0.4524500124 C3 0.4517458000 2 C11_0 C 0.7151395440 0.3086919156 0.2423984497 C3 0.0995224000 2 N0_0 N 0.7603964073 0.0661348332 0.5708229026 N -0.5066723000 2 C9_0 C 0.7314712830 0.0392927738 0.3745971943 C3 -0.4854364000 2 C1_0 C 0.7066104751 0.4522505334 0.1332213859 C4 -0.1639421000 3 C10_0 C 0.7143484743 0.1391927255 0.2554945195 C3 -0.1193350000 2 C2_0 C 0.7721589780 0.1324969477 0.6626356440 C3 0.4659746000 2 H0_0 H 0.7645957590 -0.0647246725 0.6001716221 H 0.3325750000 0 C0_0 C 0.7359668574 -0.1379697472 0.4147092448 C2 0.5043514000 1 H1_0 H 0.8609826266 0.4938284761 0.1072777099 H 0.0677642000 0 H2_0 H 0.6209012895 0.5617880243 0.1425989920 H 0.0677642000 0 H3_0 H 0.6302692205 0.4142493625 0.0617947476 H 0.0677642000 0 H8_0 H 0.7016401351 0.0855044776 0.1828970201 H 0.1201610000 0 C3_0 C 0.7887710597 0.0215140176 0.7797903290 C3 -0.3694294000 2 C7_0 C 0.7693645781 0.3073062263 0.6495176129 C3 -0.1393062000 2 N2_0 N 0.7410787676 -0.2849847536 0.4529142919 N -0.4826460000 1 N1_0 N 0.7934861500 -0.1581237532 0.8056438339 N 0.6580224000 2 C4_0 C 0.8033663051 0.0863239954 0.8759348924 C3 -0.0094750000 2 C6_0 C 0.7849081720 0.3680923418 0.7452185244 C3 -0.1201610000 2 H7_0 H 0.7554463123 0.3985573008 0.5634619162 H 0.1201610000 0 O0_0 O 0.8078378141 -0.2476589312 0.9092906810 O1 -0.3770620000 2 O1_0 O 0.7833290917 -0.2237986056 0.7224087874 O1 -0.3770620000 2 C5_0 C 0.8029459593 0.2578376929 0.8594669581 C3 -0.1201610000 2 H4_0 H 0.8160058120 -0.0037208652 0.9624635046 H 0.1201610000 0 H6_0 H 0.7830441903 0.5038592666 0.7312289523 H 0.1201610000 0 H5_0 H 0.8184237134 0.3071748151 0.9340885139 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1972 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 17.4749867861 _cell_length_b 72.0023215440 _cell_length_c 3.8934254312 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0743848101 -0.3058006764 0.1392239102 S2 -0.0456008000 3 C8_0 C -0.1711607325 -0.3008271387 0.1499920318 C3 0.4517458000 2 C11_0 C -0.0494557756 -0.2841518613 0.3035742157 C3 0.0995224000 2 N0_0 N -0.2309967169 -0.3125242500 0.0733289238 N -0.5066723000 2 C9_0 C -0.1827590572 -0.2828478186 0.2775962736 C3 -0.4854364000 2 C1_0 C 0.0321893216 -0.2793216615 0.3638900814 C4 -0.1639421000 3 C10_0 C -0.1131923658 -0.2736086109 0.3636304365 C3 -0.1193350000 2 C2_0 C -0.2330932177 -0.3297658696 -0.0724955209 C3 0.4659746000 2 H0_0 H -0.2848650872 -0.3083459295 0.1538409020 H 0.3325750000 0 C0_0 C -0.2564516547 -0.2752844633 0.3212086659 C2 0.5043514000 1 H1_0 H 0.0358503978 -0.2656678463 0.4877889796 H 0.0677642000 0 H2_0 H 0.0658741520 -0.2786872223 0.1259838560 H 0.0677642000 0 H3_0 H 0.0603797290 -0.2894464286 0.5325814403 H 0.0677642000 0 H8_0 H -0.1118629615 -0.2594993574 0.4635043495 H 0.1201610000 0 C3_0 C -0.3033586873 -0.3400989591 -0.0865891744 C3 -0.3694294000 2 C7_0 C -0.1677150409 -0.3383146791 -0.2182657627 C3 -0.1393062000 2 N2_0 N -0.3184157622 -0.2694508418 0.3573340532 N -0.4826460000 1 N1_0 N -0.3740469782 -0.3331951627 0.0511645845 N 0.6580224000 2 C4_0 C -0.3051446525 -0.3580194836 -0.2295284279 C3 -0.0094750000 2 C6_0 C -0.1712976827 -0.3558801481 -0.3603915198 C3 -0.1201610000 2 H7_0 H -0.1137506911 -0.3307985048 -0.2273591944 H 0.1201610000 0 O0_0 O -0.4329458298 -0.3429677989 0.0338451872 O1 -0.3770620000 2 O1_0 O -0.3749872852 -0.3173009340 0.1920233984 O1 -0.3770620000 2 C5_0 C -0.2399189655 -0.3660937480 -0.3628629277 C3 -0.1201610000 2 H4_0 H -0.3599124428 -0.3651983262 -0.2312033287 H 0.1201610000 0 H6_0 H -0.1197064023 -0.3617290825 -0.4749449122 H 0.1201610000 0 H5_0 H -0.2412698043 -0.3800521880 -0.4703360092 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1973 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8633791841 _cell_length_b 14.8068254664 _cell_length_c 21.0209281951 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.7574815003 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0606204805 0.3771678048 -0.6935049263 S2 -0.0456008000 3 C8_0 C 0.0625290069 0.2713224000 -0.7206582114 C3 0.4517458000 2 C11_0 C 0.0555839751 0.3528830266 -0.6160355490 C3 0.0995224000 2 N0_0 N 0.0041083671 0.2376523252 -0.7805941255 N -0.5066723000 2 C9_0 C 0.1937322171 0.2197005936 -0.6709372170 C3 -0.4854364000 2 C1_0 C 0.0203864851 0.4223488796 -0.5651041793 C4 -0.1639421000 3 C10_0 C 0.1842426040 0.2669585498 -0.6116531516 C3 -0.1193350000 2 C2_0 C -0.0282937048 0.2835447309 -0.8367959124 C3 0.4659746000 2 H0_0 H -0.0560199233 0.1699228983 -0.7846596161 H 0.3325750000 0 C0_0 C 0.3317483834 0.1322562857 -0.6797653211 C2 0.5043514000 1 H1_0 H 0.0939130578 0.3930861692 -0.5194709013 H 0.0677642000 0 H2_0 H -0.2446296799 0.4484476070 -0.5603593545 H 0.0677642000 0 H3_0 H 0.1896899443 0.4805231346 -0.5749573805 H 0.0677642000 0 H8_0 H 0.2761904654 0.2380874520 -0.5675556101 H 0.1201610000 0 C3_0 C -0.1785097248 0.2411659028 -0.8908298515 C3 -0.3694294000 2 C7_0 C 0.0866827808 0.3734945578 -0.8445370875 C3 -0.1393062000 2 N2_0 N 0.4559311990 0.0607494874 -0.6871106521 N -0.4826460000 1 N1_0 N -0.3161144944 0.1513221560 -0.8881606579 N 0.6580224000 2 C4_0 C -0.2050481203 0.2874938381 -0.9488213393 C3 -0.0094750000 2 C6_0 C 0.0573117261 0.4179235324 -0.9019943702 C3 -0.1201610000 2 H7_0 H 0.2106320075 0.4086080459 -0.8056417168 H 0.1201610000 0 O0_0 O -0.2560125843 0.1021715629 -0.8405272104 O1 -0.3770620000 2 O1_0 O -0.4951312686 0.1235981728 -0.9328791906 O1 -0.3770620000 2 C5_0 C -0.0884663429 0.3752937437 -0.9548051556 C3 -0.1201610000 2 H4_0 H -0.3188630168 0.2515411900 -0.9883058862 H 0.1201610000 0 H6_0 H 0.1560382506 0.4867333118 -0.9051973661 H 0.1201610000 0 H5_0 H -0.1081438587 0.4104025719 -1.0001384978 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1974 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.2643455660 _cell_length_b 3.8183357322 _cell_length_c 15.9134283190 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.7790130391 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3299316610 0.4669003818 -0.8558641954 S2 -0.0456008000 3 C8_0 C -0.3055426445 0.4706014861 -0.9552511225 C3 0.4517458000 2 C11_0 C -0.4097114683 0.6169138274 -0.8951589660 C3 0.0995224000 2 N0_0 N -0.2435569183 0.3942168409 -0.9747316028 N -0.5066723000 2 C9_0 C -0.3580329469 0.5881638502 -1.0166934040 C3 -0.4854364000 2 C1_0 C -0.4604056815 0.6670200931 -0.8374500470 C4 -0.1639421000 3 C10_0 C -0.4166188066 0.6707346865 -0.9810355976 C3 -0.1193350000 2 C2_0 C -0.1868824463 0.2645373810 -0.9267639493 C3 0.4659746000 2 H0_0 H -0.2347048624 0.4619783511 -1.0352799818 H 0.3325750000 0 C0_0 C -0.3521246662 0.6164928195 -1.1034259925 C2 0.5043514000 1 H1_0 H -0.4408368362 0.8342119587 -0.7832095207 H 0.0677642000 0 H2_0 H -0.4747416875 0.4170439979 -0.8110831235 H 0.0677642000 0 H3_0 H -0.5057147580 0.7863034062 -0.8724469191 H 0.0677642000 0 H8_0 H -0.4625892646 0.7640388369 -1.0186372966 H 0.1201610000 0 C3_0 C -0.1258435030 0.2480020799 -0.9620301438 C3 -0.3694294000 2 C7_0 C -0.1847134964 0.1425501749 -0.8426075686 C3 -0.1393062000 2 N2_0 N -0.3464093964 0.6351838434 -1.1754504080 N -0.4826460000 1 N1_0 N -0.1208339132 0.3677190599 -1.0464478350 N 0.6580224000 2 C4_0 C -0.0670528230 0.1192563074 -0.9137170133 C3 -0.0094750000 2 C6_0 C -0.1262488094 0.0152831135 -0.7961062717 C3 -0.1201610000 2 H7_0 H -0.2297901181 0.1421748374 -0.8132463738 H 0.1201610000 0 O0_0 O -0.0664151982 0.3471303255 -1.0732519295 O1 -0.3770620000 2 O1_0 O -0.1720067877 0.4962742988 -1.0922520143 O1 -0.3770620000 2 C5_0 C -0.0668787805 0.0035094324 -0.8314114089 C3 -0.1201610000 2 H4_0 H -0.0216747543 0.1157265713 -0.9422751281 H 0.1201610000 0 H6_0 H -0.1270392761 -0.0734616589 -0.7311540711 H 0.1201610000 0 H5_0 H -0.0209761196 -0.0978213368 -0.7950604089 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1975 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.2798009844 _cell_length_b 29.9149723777 _cell_length_c 6.5223075579 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.1842043640 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9166866955 0.6584089946 0.1508748761 S2 -0.0456008000 3 C8_0 C -0.6839315084 0.6442072409 0.3216102147 C3 0.4517458000 2 C11_0 C -0.9997523622 0.6959231545 0.3251151909 C3 0.0995224000 2 N0_0 N -0.5271650947 0.6147375120 0.2871795754 N -0.5066723000 2 C9_0 C -0.6705588905 0.6689109899 0.5068617554 C3 -0.4854364000 2 C1_0 C -1.2111143792 0.7198216311 0.2688879526 C4 -0.1639421000 3 C10_0 C -0.8514937426 0.6978715306 0.5060141945 C3 -0.1193350000 2 C2_0 C -0.5093011448 0.5881541196 0.1197352705 C3 0.4659746000 2 H0_0 H -0.3917299557 0.6117752481 0.4033485176 H 0.3325750000 0 C0_0 C -0.4915325158 0.6664616057 0.6699709549 C2 0.5043514000 1 H1_0 H -1.2973104236 0.7095741085 0.1151858116 H 0.0677642000 0 H2_0 H -1.1889751801 0.7562593762 0.2680846624 H 0.0677642000 0 H3_0 H -1.3156931427 0.7125529612 0.3831010565 H 0.0677642000 0 H8_0 H -0.8691310295 0.7189810198 0.6378884968 H 0.1201610000 0 C3_0 C -0.3133624754 0.5636821388 0.1160779181 C3 -0.3694294000 2 C7_0 C -0.6757888990 0.5833688866 -0.0553933077 C3 -0.1393062000 2 N2_0 N -0.3387698154 0.6650975724 0.8022070610 N -0.4826460000 1 N1_0 N -0.1378644693 0.5625169257 0.2896678296 N 0.6580224000 2 C4_0 C -0.2859557836 0.5391700157 -0.0611250269 C3 -0.0094750000 2 C6_0 C -0.6474572490 0.5582244262 -0.2268424423 C3 -0.1201610000 2 H7_0 H -0.8313367158 0.5994950761 -0.0579659510 H 0.1201610000 0 O0_0 O 0.0269874705 0.5400150993 0.2775791973 O1 -0.3770620000 2 O1_0 O -0.1525170572 0.5843266398 0.4536341152 O1 -0.3770620000 2 C5_0 C -0.4498303256 0.5366985222 -0.2320718298 C3 -0.1201610000 2 H4_0 H -0.1337228314 0.5219299591 -0.0603020058 H 0.1201610000 0 H6_0 H -0.7807827361 0.5556801563 -0.3584936554 H 0.1201610000 0 H5_0 H -0.4240001418 0.5177504952 -0.3678570803 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1976 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 8.6575812616 _cell_length_b 10.9360668502 _cell_length_c 12.9835952607 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3202327326 0.4055018380 0.8238387764 S2 -0.0456008000 3 C8_0 C 0.1315260583 0.4339660237 0.8608534274 C3 0.4517458000 2 C11_0 C 0.3758960982 0.5568523547 0.8408564729 C3 0.0995224000 2 N0_0 N 0.0111451109 0.3520952147 0.8607061772 N -0.5066723000 2 C9_0 C 0.1144793910 0.5578640317 0.8859395369 C3 -0.4854364000 2 C1_0 C 0.5389621023 0.5954471087 0.8247086841 C4 -0.1639421000 3 C10_0 C 0.2539405904 0.6261928297 0.8734430313 C3 -0.1193350000 2 C2_0 C 0.0094759112 0.2276052828 0.8722138139 C3 0.4659746000 2 H0_0 H -0.0995424248 0.3876399702 0.8597271671 H 0.3325750000 0 C0_0 C -0.0229102485 0.6082647261 0.9253986430 C2 0.5043514000 1 H1_0 H 0.5823631960 0.5673081681 0.7489411541 H 0.0677642000 0 H2_0 H 0.6159602003 0.5565452147 0.8832737218 H 0.0677642000 0 H3_0 H 0.5465943883 0.6953774306 0.8297769229 H 0.0677642000 0 H8_0 H 0.2644303023 0.7224462032 0.8933396886 H 0.1201610000 0 C3_0 C -0.1340483994 0.1630637167 0.8818210961 C3 -0.3694294000 2 C7_0 C 0.1456315336 0.1567319922 0.8780259668 C3 -0.1393062000 2 N2_0 N -0.1351074311 0.6517055466 0.9602556800 N -0.4826460000 1 N1_0 N -0.2813527868 0.2234665723 0.8796747389 N 0.6580224000 2 C4_0 C -0.1365066213 0.0357006554 0.8958595990 C3 -0.0094750000 2 C6_0 C 0.1403513359 0.0311312882 0.8909671098 C3 -0.1201610000 2 H7_0 H 0.2578564202 0.2013082565 0.8743585373 H 0.1201610000 0 O0_0 O -0.2870267321 0.3364423521 0.8578878990 O1 -0.3770620000 2 O1_0 O -0.4005917871 0.1641755950 0.8989409205 O1 -0.3770620000 2 C5_0 C -0.0010502202 -0.0307726115 0.8995237755 C3 -0.1201610000 2 H4_0 H -0.2483666004 -0.0083919743 0.9037041868 H 0.1201610000 0 H6_0 H 0.2482638065 -0.0197354860 0.8967093491 H 0.1201610000 0 H5_0 H -0.0053314536 -0.1293558376 0.9104524835 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1977 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.5236816011 _cell_length_b 16.6210871529 _cell_length_c 22.8858229894 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7581916477 0.6545224374 0.0633423468 S2 -0.0456008000 3 C8_0 C 0.7529280556 0.5642289823 0.0266630079 C3 0.4517458000 2 C11_0 C 0.7526605385 0.6083925981 0.1313434770 C3 0.0995224000 2 N0_0 N 0.7544034026 0.5524672552 -0.0325892460 N -0.5066723000 2 C9_0 C 0.7470552606 0.4998911232 0.0665998141 C3 -0.4854364000 2 C1_0 C 0.7594816089 0.6588904978 0.1851337942 C4 -0.1639421000 3 C10_0 C 0.7465712769 0.5263820150 0.1259905956 C3 -0.1193350000 2 C2_0 C 0.7569719837 0.6047074946 -0.0787797386 C3 0.4659746000 2 H0_0 H 0.7527017340 0.4931651224 -0.0469442620 H 0.3325750000 0 C0_0 C 0.7430194441 0.4194234650 0.0473044090 C2 0.5043514000 1 H1_0 H 0.6536561052 0.7102131364 0.1820787953 H 0.0677642000 0 H2_0 H 0.9144654114 0.6831473068 0.1923494659 H 0.0677642000 0 H3_0 H 0.7178123605 0.6226360854 0.2233141198 H 0.0677642000 0 H8_0 H 0.7421206215 0.4857683454 0.1632853146 H 0.1201610000 0 C3_0 C 0.7578674499 0.5738151506 -0.1374392542 C3 -0.3694294000 2 C7_0 C 0.7587889657 0.6893176994 -0.0723505991 C3 -0.1393062000 2 N2_0 N 0.7404598084 0.3538545733 0.0284645664 N -0.4826460000 1 N1_0 N 0.7545507081 0.4894145813 -0.1502844444 N 0.6580224000 2 C4_0 C 0.7621129766 0.6262894806 -0.1857240416 C3 -0.0094750000 2 C6_0 C 0.7626649245 0.7397462693 -0.1203434943 C3 -0.1201610000 2 H7_0 H 0.7571274121 0.7168620778 -0.0292494515 H 0.1201610000 0 O0_0 O 0.7530481706 0.4666505102 -0.2021904806 O1 -0.3770620000 2 O1_0 O 0.7529306085 0.4391925806 -0.1085889552 O1 -0.3770620000 2 C5_0 C 0.7649499731 0.7085094306 -0.1775562935 C3 -0.1201610000 2 H4_0 H 0.7632649216 0.5995957134 -0.2291229191 H 0.1201610000 0 H6_0 H 0.7638232156 0.8046588857 -0.1134477148 H 0.1201610000 0 H5_0 H 0.7689177718 0.7488683510 -0.2150101075 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1978 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 30.0680273467 _cell_length_b 13.3994506035 _cell_length_c 12.2422544108 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1799821604 -0.5998324015 0.8924486023 S2 -0.0456008000 3 C8_0 C -0.2250217005 -0.6169397743 0.9776884236 C3 0.4517458000 2 C11_0 C -0.2128229828 -0.6019688108 0.7754381976 C3 0.0995224000 2 N0_0 N -0.2245195237 -0.6241119258 1.0894985056 N -0.5066723000 2 C9_0 C -0.2644066839 -0.6240084989 0.9164637577 C3 -0.4854364000 2 C1_0 C -0.1926806377 -0.5873013423 0.6652953019 C4 -0.1639421000 3 C10_0 C -0.2566343273 -0.6157065035 0.8017602256 C3 -0.1193350000 2 C2_0 C -0.1909146513 -0.6155183257 1.1645107847 C3 0.4659746000 2 H0_0 H -0.2549203567 -0.6351881638 1.1275989162 H 0.3325750000 0 C0_0 C -0.3062707558 -0.6366536441 0.9658335962 C2 0.5043514000 1 H1_0 H -0.1666719549 -0.6428154930 0.6484304717 H 0.0677642000 0 H2_0 H -0.1770137158 -0.5134772217 0.6578725154 H 0.0677642000 0 H3_0 H -0.2186866211 -0.5937428775 0.6027934664 H 0.0677642000 0 H8_0 H -0.2830246426 -0.6194101835 0.7410973042 H 0.1201610000 0 C3_0 C -0.2009392868 -0.6166104682 1.2792160877 C3 -0.3694294000 2 C7_0 C -0.1456885783 -0.6046047359 1.1355745671 C3 -0.1393062000 2 N2_0 N -0.3405281365 -0.6468225439 1.0101033211 N -0.4826460000 1 N1_0 N -0.2450967310 -0.6304935167 1.3206419692 N 0.6580224000 2 C4_0 C -0.1671807104 -0.6035417583 1.3572296684 C3 -0.0094750000 2 C6_0 C -0.1128718122 -0.5927887474 1.2137637985 C3 -0.1201610000 2 H7_0 H -0.1357689904 -0.6065903693 1.0502410257 H 0.1201610000 0 O0_0 O -0.2516903626 -0.6273404584 1.4211096770 O1 -0.3770620000 2 O1_0 O -0.2768580340 -0.6467753370 1.2545819561 O1 -0.3770620000 2 C5_0 C -0.1235007616 -0.5910105620 1.3254360941 C3 -0.1201610000 2 H4_0 H -0.1766450201 -0.6041643113 1.4428519914 H 0.1201610000 0 H6_0 H -0.0783798680 -0.5860449162 1.1873237517 H 0.1201610000 0 H5_0 H -0.0976367544 -0.5811522284 1.3867848182 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1979 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 9.2337852832 _cell_length_b 8.9726379024 _cell_length_c 7.3958060387 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.4936291640 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5548416827 0.9824583593 0.2484585630 S2 -0.0456008000 3 C8_0 C -0.5880774431 0.7968241381 0.1959068658 C3 0.4517458000 2 C11_0 C -0.7290721922 1.0373763948 0.1724840177 C3 0.0995224000 2 N0_0 N -0.4960238633 0.6785117903 0.2293772276 N -0.5066723000 2 C9_0 C -0.7300286652 0.7805056255 0.1197240572 C3 -0.4854364000 2 C1_0 C -0.7750128799 1.1962624894 0.1795097648 C4 -0.1639421000 3 C10_0 C -0.8083383848 0.9178839801 0.1082597452 C3 -0.1193350000 2 C2_0 C -0.3511494428 0.6730916786 0.2815856452 C3 0.4659746000 2 H0_0 H -0.5398322202 0.5726551507 0.2152210441 H 0.3325750000 0 C0_0 C -0.7903211100 0.6433631384 0.0615010756 C2 0.5043514000 1 H1_0 H -0.7166275012 1.2668750560 0.0872594278 H 0.0677642000 0 H2_0 H -0.7564107621 1.2442528356 0.3154598398 H 0.0677642000 0 H3_0 H -0.8910847915 1.2038512136 0.1394523717 H 0.0677642000 0 H8_0 H -0.9200814474 0.9273812754 0.0530231316 H 0.1201610000 0 C3_0 C -0.2804020127 0.5334516577 0.3212833273 C3 -0.3694294000 2 C7_0 C -0.2630507934 0.8017332412 0.2951191369 C3 -0.1393062000 2 N2_0 N -0.8439786757 0.5307485766 0.0133352427 N -0.4826460000 1 N1_0 N -0.3554246668 0.3932399590 0.3111924409 N 0.6580224000 2 C4_0 C -0.1314076590 0.5276715367 0.3714849813 C3 -0.0094750000 2 C6_0 C -0.1163401660 0.7931442399 0.3437399520 C3 -0.1201610000 2 H7_0 H -0.3084464780 0.9100974285 0.2584284159 H 0.1201610000 0 O0_0 O -0.2903979508 0.2771934995 0.3606335678 O1 -0.3770620000 2 O1_0 O -0.4872106886 0.3905958464 0.2523668897 O1 -0.3770620000 2 C5_0 C -0.0488127425 0.6559460038 0.3844963282 C3 -0.1201610000 2 H4_0 H -0.0838510303 0.4182547834 0.3961481407 H 0.1201610000 0 H6_0 H -0.0529792595 0.8955377524 0.3450096580 H 0.1201610000 0 H5_0 H 0.0668371024 0.6505589180 0.4228968514 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1980 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 12.3759451651 _cell_length_b 7.9621516336 _cell_length_c 12.4028182298 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7556781385 0.5309606465 0.7236911060 S2 -0.0456008000 3 C8_0 C -0.8561785375 0.4586381843 0.8079958291 C3 0.4517458000 2 C11_0 C -0.6537507949 0.4632445295 0.8088079881 C3 0.0995224000 2 N0_0 N -0.9637449969 0.4714790352 0.7776278092 N -0.5066723000 2 C9_0 C -0.8116682032 0.3860947329 0.9005014708 C3 -0.4854364000 2 C1_0 C -0.5378188839 0.4842743099 0.7788416728 C4 -0.1639421000 3 C10_0 C -0.6960091528 0.3911927711 0.9000681360 C3 -0.1193350000 2 C2_0 C -1.0462480743 0.5364892180 0.8387584839 C3 0.4659746000 2 H0_0 H -0.9883799732 0.4300595719 0.7031742842 H 0.3325750000 0 C0_0 C -0.8743734861 0.3060492216 0.9806868192 C2 0.5043514000 1 H1_0 H -0.5179436721 0.6153290373 0.7599334713 H 0.0677642000 0 H2_0 H -0.5173563881 0.4101389307 0.7070480455 H 0.0677642000 0 H3_0 H -0.4869803408 0.4415124474 0.8458521191 H 0.0677642000 0 H8_0 H -0.6462109425 0.3413396060 0.9650199200 H 0.1201610000 0 C3_0 C -1.1569022034 0.5200310542 0.8077308967 C3 -0.3694294000 2 C7_0 C -1.0247456397 0.6264230697 0.9345920779 C3 -0.1393062000 2 N2_0 N -0.9267407690 0.2378540197 1.0460404887 N -0.4826460000 1 N1_0 N -1.1890390494 0.4341563785 0.7116020620 N 0.6580224000 2 C4_0 C -1.2399920809 0.5867803095 0.8724343315 C3 -0.0094750000 2 C6_0 C -1.1073701680 0.6935213491 0.9957482253 C3 -0.1201610000 2 H7_0 H -0.9411596903 0.6437563134 0.9591870327 H 0.1201610000 0 O0_0 O -1.1170367556 0.3783447606 0.6482778885 O1 -0.3770620000 2 O1_0 O -1.2870474361 0.4155722399 0.6920273922 O1 -0.3770620000 2 C5_0 C -1.2162403738 0.6722203966 0.9661055831 C3 -0.1201610000 2 H4_0 H -1.3227272730 0.5692025756 0.8452792536 H 0.1201610000 0 H6_0 H -1.0884390569 0.7669401411 1.0674737025 H 0.1201610000 0 H5_0 H -1.2798149679 0.7249585893 1.0163646505 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1981 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.6473271579 _cell_length_b 7.7827813284 _cell_length_c 18.5484403274 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.2142684587 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8445880261 0.2159976073 -0.1897824395 S2 -0.0456008000 3 C8_0 C -0.9116194548 0.2074667460 -0.0871295551 C3 0.4517458000 2 C11_0 C -0.7728860561 0.0894668703 -0.1802638575 C3 0.0995224000 2 N0_0 N -0.9856539944 0.2859754289 -0.0470923054 N -0.5066723000 2 C9_0 C -0.8782260242 0.1080479003 -0.0468479345 C3 -0.4854364000 2 C1_0 C -0.6945743689 0.0480262227 -0.2532792453 C4 -0.1639421000 3 C10_0 C -0.7997661132 0.0422308747 -0.1008187012 C3 -0.1193350000 2 C2_0 C -1.0320042317 0.3747948483 -0.0739528021 C3 0.4659746000 2 H0_0 H -1.0164515406 0.2705339091 0.0157736259 H 0.3325750000 0 C0_0 C -0.9188481372 0.0767344064 0.0377259687 C2 0.5043514000 1 H1_0 H -0.6921132324 0.0952442166 -0.3100248615 H 0.0677642000 0 H2_0 H -0.6850629343 -0.0915220990 -0.2604493155 H 0.0677642000 0 H3_0 H -0.6434566017 0.1040184256 -0.2473084026 H 0.0677642000 0 H8_0 H -0.7643568255 -0.0381724001 -0.0812122911 H 0.1201610000 0 C3_0 C -1.1120561909 0.4303286223 -0.0168240635 C3 -0.3694294000 2 C7_0 C -1.0057000614 0.4169879163 -0.1565546527 C3 -0.1393062000 2 N2_0 N -0.9520919230 0.0494249241 0.1079640933 N -0.4826460000 1 N1_0 N -1.1474269224 0.3920445763 0.0684324187 N 0.6580224000 2 C4_0 C -1.1597675977 0.5268327099 -0.0425378071 C3 -0.0094750000 2 C6_0 C -1.0536735015 0.5112283434 -0.1807682210 C3 -0.1201610000 2 H7_0 H -0.9461789376 0.3762898546 -0.2028223393 H 0.1201610000 0 O0_0 O -1.2194265328 0.4312441625 0.1141820086 O1 -0.3770620000 2 O1_0 O -1.1045047106 0.3185488181 0.0961168354 O1 -0.3770620000 2 C5_0 C -1.1309645973 0.5684592906 -0.1236152161 C3 -0.1201610000 2 H4_0 H -1.2191025426 0.5694964078 0.0035143133 H 0.1201610000 0 H6_0 H -1.0303693854 0.5384989858 -0.2455184172 H 0.1201610000 0 H5_0 H -1.1680728875 0.6452505779 -0.1425036428 H 0.1201610000 0 H2_1 H -0.8016036402 -0.1736976288 -0.3088428205 H 0.0677642000 0 C1_1 C -0.8216309878 -0.3085367030 -0.2987651251 C4 -0.1639421000 3 C11_1 C -0.7544601235 -0.4247515663 -0.3524274341 C3 0.0995224000 2 H1_1 H -0.8441949396 -0.3360047708 -0.2337699020 H 0.0677642000 0 H3_1 H -0.8719721140 -0.3207345374 -0.3134917771 H 0.0677642000 0 S0_1 S -0.6770918419 -0.4767865700 -0.3289077391 S2 -0.0456008000 3 C10_1 C -0.7407019621 -0.4984653155 -0.4246404090 C3 -0.1193350000 2 C8_1 C -0.6249308611 -0.5965208377 -0.4168757901 C3 0.4517458000 2 C9_1 C -0.6676036519 -0.5964030120 -0.4624066230 C3 -0.4854364000 2 H8_1 H -0.7821542728 -0.4836829066 -0.4502841922 H 0.1201610000 0 N0_1 N -0.5527845649 -0.6807986473 -0.4414592868 N -0.5066723000 2 C0_1 C -0.6401106201 -0.6816400695 -0.5377505425 C2 0.5043514000 1 C2_1 C -0.5043359272 -0.7044876876 -0.4049705445 C3 0.4659746000 2 H0_1 H -0.5290062614 -0.7430986953 -0.4973640545 H 0.3325750000 0 N2_1 N -0.6172928762 -0.7508684810 -0.6007412092 N -0.4826460000 1 C3_1 C -0.4306721136 -0.8015405384 -0.4457801306 C3 -0.3694294000 2 C7_1 C -0.5229918599 -0.6386822325 -0.3271989160 C3 -0.1393062000 2 N1_1 N -0.4048804946 -0.8792441182 -0.5240571989 N 0.6580224000 2 C4_1 C -0.3801557214 -0.8261834977 -0.4094269856 C3 -0.0094750000 2 C6_1 C -0.4725954861 -0.6654608946 -0.2922276610 C3 -0.1201610000 2 H7_1 H -0.5785964085 -0.5667664158 -0.2925980235 H 0.1201610000 0 O0_1 O -0.3406718123 -0.9636370568 -0.5554259795 O1 -0.3770620000 2 O1_1 O -0.4479474779 -0.8613755183 -0.5601793372 O1 -0.3770620000 2 C5_1 C -0.4003153604 -0.7589896471 -0.3334876728 C3 -0.1201610000 2 H4_1 H -0.3253576791 -0.9012664154 -0.4422734295 H 0.1201610000 0 H6_1 H -0.4909569156 -0.6149829625 -0.2313286821 H 0.1201610000 0 H5_1 H -0.3604449055 -0.7810586746 -0.3063695529 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1982 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.1692338025 _cell_length_b 3.8185025517 _cell_length_c 15.4733555731 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.2349781695 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8238297395 0.0325170667 -0.8723428936 S2 -0.0456008000 3 C8_0 C -0.7993467222 0.1709502988 -0.9711584132 C3 0.4517458000 2 C11_0 C -0.9069356869 0.1282353676 -0.9022786754 C3 0.0995224000 2 N0_0 N -0.7361283268 0.1371552903 -0.9967749756 N -0.5066723000 2 C9_0 C -0.8540818100 0.2928395317 -1.0247176309 C3 -0.4854364000 2 C1_0 C -0.9584689697 0.0706046096 -0.8404156953 C4 -0.1639421000 3 C10_0 C -0.9149347435 0.2611320105 -0.9846772244 C3 -0.1193350000 2 C2_0 C -0.6778654127 0.0746617478 -0.9456861082 C3 0.4659746000 2 H0_0 H -0.7310813029 0.1044227858 -1.0620675433 H 0.3325750000 0 C0_0 C -0.8493321984 0.4428731820 -1.1071381331 C2 0.5043514000 1 H1_0 H -0.9454895948 0.2071059793 -0.7787248367 H 0.0677642000 0 H2_0 H -0.9632914739 -0.2079689426 -0.8244145335 H 0.0677642000 0 H3_0 H -1.0071493843 0.1643796032 -0.8686728598 H 0.0677642000 0 H8_0 H -0.9628493610 0.3381399069 -1.0168350397 H 0.1201610000 0 C3_0 C -0.6213980100 -0.0768728430 -0.9810998162 C3 -0.3694294000 2 C7_0 C -0.6710112269 0.1545379154 -0.8562923989 C3 -0.1393062000 2 N2_0 N -0.8463021477 0.5797047440 -1.1744261106 N -0.4826460000 1 N1_0 N -0.6223578200 -0.1713457238 -1.0710419210 N 0.6580224000 2 C4_0 C -0.5627265197 -0.1482465584 -0.9279510906 C3 -0.0094750000 2 C6_0 C -0.6126909189 0.0840733664 -0.8049446168 C3 -0.1201610000 2 H7_0 H -0.7115812050 0.2845434184 -0.8273044812 H 0.1201610000 0 O0_0 O -0.6694407835 -0.0631897525 -1.1239335660 O1 -0.3770620000 2 O1_0 O -0.5767368674 -0.3587725244 -1.0948110215 O1 -0.3770620000 2 C5_0 C -0.5581887889 -0.0698249335 -0.8404952005 C3 -0.1201610000 2 H4_0 H -0.5213190132 -0.2679819881 -0.9572092276 H 0.1201610000 0 H6_0 H -0.6098125398 0.1499551977 -0.7362132098 H 0.1201610000 0 H5_0 H -0.5122691781 -0.1240108482 -0.8002203851 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1983 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.1995347281 _cell_length_b 17.6242106936 _cell_length_c 4.4249585468 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6587556051 0.8080583680 0.3107743647 S2 -0.0456008000 3 C8_0 C 0.5508071638 0.8023896167 0.4321435885 C3 0.4517458000 2 C11_0 C 0.6391067974 0.8898667831 0.1002558645 C3 0.0995224000 2 N0_0 N 0.5147690034 0.7501634127 0.6256898442 N -0.5066723000 2 C9_0 C 0.5011984460 0.8619184112 0.3073101251 C3 -0.4854364000 2 C1_0 C 0.7114795452 0.9278566467 -0.0696374774 C4 -0.1639421000 3 C10_0 C 0.5526538529 0.9109517260 0.1207312238 C3 -0.1193350000 2 C2_0 C 0.5491927386 0.6876683811 0.7681313663 C3 0.4659746000 2 H0_0 H 0.4494241959 0.7584075315 0.6854822921 H 0.3325750000 0 C0_0 C 0.4108385409 0.8711090178 0.3666165528 C2 0.5043514000 1 H1_0 H 0.6839569209 0.9729789984 -0.2117343961 H 0.0677642000 0 H2_0 H 0.7473388931 0.8877892481 -0.2143552726 H 0.0677642000 0 H3_0 H 0.7594297547 0.9537786915 0.0849121012 H 0.0677642000 0 H8_0 H 0.5254179459 0.9598723090 0.0032272323 H 0.1201610000 0 C3_0 C 0.4966150497 0.6459230322 0.9799920473 C3 -0.3694294000 2 C7_0 C 0.6356716342 0.6610630758 0.7196437160 C3 -0.1393062000 2 N2_0 N 0.3357803656 0.8777946488 0.4205175097 N -0.4826460000 1 N1_0 N 0.4097463635 0.6692329351 1.0680752003 N 0.6580224000 2 C4_0 C 0.5296510996 0.5805094839 1.1216236890 C3 -0.0094750000 2 C6_0 C 0.6672718441 0.5971000186 0.8648118511 C3 -0.1201610000 2 H7_0 H 0.6794630308 0.6896703821 0.5623026490 H 0.1201610000 0 O0_0 O 0.3723067118 0.7228596682 0.9275702685 O1 -0.3770620000 2 O1_0 O 0.3731638716 0.6363930305 1.2841296392 O1 -0.3770620000 2 C5_0 C 0.6141014892 0.5555132272 1.0639676193 C3 -0.1201610000 2 H4_0 H 0.4866570439 0.5507889518 1.2783462926 H 0.1201610000 0 H6_0 H 0.7347289015 0.5799997326 0.8178613400 H 0.1201610000 0 H5_0 H 0.6389844691 0.5047193466 1.1746181740 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1984 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.1257503569 _cell_length_b 7.9743575754 _cell_length_c 23.0619151196 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.9632114969 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7614827832 0.5146978039 0.9585369752 S2 -0.0456008000 3 C8_0 C -0.8323227796 0.3789622966 0.9385478725 C3 0.4517458000 2 C11_0 C -0.6840276477 0.5685802534 0.8770886594 C3 0.0995224000 2 N0_0 N -0.9171075954 0.2950990869 0.9817566752 N -0.5066723000 2 C9_0 C -0.7938950476 0.3735444989 0.8700853217 C3 -0.4854364000 2 C1_0 C -0.6008760397 0.6906671931 0.8592229215 C4 -0.1639421000 3 C10_0 C -0.7106882783 0.4836929063 0.8362134972 C3 -0.1193350000 2 C2_0 C -0.9648485221 0.2875671089 1.0489163388 C3 0.4659746000 2 H0_0 H -0.9577201785 0.2338002063 0.9624280468 H 0.3325750000 0 C0_0 C -0.8321748575 0.2725084597 0.8370371955 C2 0.5043514000 1 H1_0 H -0.6226886344 0.7961076243 0.8937419274 H 0.0677642000 0 H2_0 H -0.5790550439 0.7398137952 0.8098589243 H 0.0677642000 0 H3_0 H -0.5344720152 0.6320819560 0.8581578046 H 0.0677642000 0 H8_0 H -0.6737796057 0.5030592230 0.7832825963 H 0.1201610000 0 C3_0 C -1.0622550317 0.2122033903 1.0838542491 C3 -0.3694294000 2 C7_0 C -0.9226386999 0.3524863096 1.0874581237 C3 -0.1393062000 2 N2_0 N -0.8602793878 0.1891362731 0.8071600223 N -0.4826460000 1 N1_0 N -1.1109174473 0.1303737477 1.0512279958 N 0.6580224000 2 C4_0 C -1.1148082374 0.2154120785 1.1528347942 C3 -0.0094750000 2 C6_0 C -0.9755174895 0.3529837394 1.1553488306 C3 -0.1201610000 2 H7_0 H -0.8463556846 0.4002911003 1.0640100477 H 0.1201610000 0 O0_0 O -1.1937661864 0.0617451814 1.0843363889 O1 -0.3770620000 2 O1_0 O -1.0682947639 0.1285769622 0.9888390186 O1 -0.3770620000 2 C5_0 C -1.0730239785 0.2877135898 1.1886780655 C3 -0.1201610000 2 H4_0 H -1.1889744676 0.1593960726 1.1766930932 H 0.1201610000 0 H6_0 H -0.9396565741 0.4057565251 1.1826563519 H 0.1201610000 0 H5_0 H -1.1150679440 0.2914572691 1.2420378005 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1985 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 22.7409248085 _cell_length_b 6.7020856882 _cell_length_c 8.3411455600 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1404154057 1.2500000000 0.5717535980 S2 -0.0456008000 3 C8_0 C 0.1787357519 1.2500000000 0.3933001020 C3 0.4517458000 2 C11_0 C 0.0726413882 1.2500000000 0.4765562877 C3 0.0995224000 2 N0_0 N 0.2385045262 1.2500000000 0.3740233613 N -0.5066723000 2 C9_0 C 0.1393432978 1.2500000000 0.2635895050 C3 -0.4854364000 2 C1_0 C 0.0180923417 1.2500000000 0.5756924404 C4 -0.1639421000 3 C10_0 C 0.0792043669 1.2500000000 0.3134554639 C3 -0.1193350000 2 C2_0 C 0.2836497196 1.2500000000 0.4823135774 C3 0.4659746000 2 H0_0 H 0.2542013507 1.2500000000 0.2572478539 H 0.3325750000 0 C0_0 C 0.1591930127 1.2500000000 0.1036196661 C2 0.5043514000 1 H1_0 H 0.0160398702 1.3826267826 0.6533478753 H 0.0677642000 0 H3_0 H -0.0207488211 1.2500000000 0.4976496079 H 0.0677642000 0 H8_0 H 0.0423014198 1.2500000000 0.2303284863 H 0.1201610000 0 C3_0 C 0.3435565462 1.2500000000 0.4278565890 C3 -0.3694294000 2 C7_0 C 0.2745997314 1.2500000000 0.6500597915 C3 -0.1393062000 2 N2_0 N 0.1777266998 1.2500000000 -0.0274710659 N -0.4826460000 1 N1_0 N 0.3590941201 1.2500000000 0.2622080977 N 0.6580224000 2 C4_0 C 0.3903191200 1.2500000000 0.5383599595 C3 -0.0094750000 2 C6_0 C 0.3211978826 1.2500000000 0.7561844341 C3 -0.1201610000 2 H7_0 H 0.2305238870 1.2500000000 0.7005179435 H 0.1201610000 0 O0_0 O 0.3186664199 1.2500000000 0.1572233019 O1 -0.3770620000 2 O1_0 O 0.4121601708 1.2500000000 0.2223754861 O1 -0.3770620000 2 C5_0 C 0.3796109968 1.2500000000 0.7009617614 C3 -0.1201610000 2 H4_0 H 0.4347952759 1.2500000000 0.4904233680 H 0.1201610000 0 H6_0 H 0.3123608640 1.2500000000 0.8845765054 H 0.1201610000 0 H5_0 H 0.4157124185 1.2500000000 0.7862513355 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1986 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.2296255678 _cell_length_b 8.1790624869 _cell_length_c 13.1946940646 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.2378684051 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2796345655 0.6841782999 -0.1685364682 S2 -0.0456008000 3 C8_0 C 0.3224759084 0.8445281634 -0.1166545725 C3 0.4517458000 2 C11_0 C 0.2154632078 0.7807598089 -0.1485729651 C3 0.0995224000 2 N0_0 N 0.3816947718 0.8561833294 -0.1097566512 N -0.5066723000 2 C9_0 C 0.2872953671 0.9700138006 -0.0864063136 C3 -0.4854364000 2 C1_0 C 0.1586359943 0.6965890960 -0.1789415658 C4 -0.1639421000 3 C10_0 C 0.2266330151 0.9310106470 -0.1046133427 C3 -0.1193350000 2 C2_0 C 0.4233461170 0.7398111584 -0.1180221976 C3 0.4659746000 2 H0_0 H 0.4000979945 0.9708992492 -0.0963866570 H 0.3325750000 0 C0_0 C 0.3109660521 1.1177958046 -0.0439945603 C2 0.5043514000 1 H1_0 H 0.1439290185 0.7060230451 -0.2618011925 H 0.0677642000 0 H2_0 H 0.1250488010 0.7518298902 -0.1394266340 H 0.0677642000 0 H3_0 H 0.1605723343 0.5660673981 -0.1592153911 H 0.0677642000 0 H8_0 H 0.1933796828 1.0134029105 -0.0838621182 H 0.1201610000 0 C3_0 C 0.4824562600 0.7873256102 -0.1213659790 C3 -0.3694294000 2 C7_0 C 0.4112814694 0.5707143010 -0.1221162350 C3 -0.1393062000 2 N2_0 N 0.3322162747 1.2398242503 -0.0102733524 N -0.4826460000 1 N1_0 N 0.4997415744 0.9552089114 -0.1228189856 N 0.6580224000 2 C4_0 C 0.5263476403 0.6700443717 -0.1245451142 C3 -0.0094750000 2 C6_0 C 0.4549568620 0.4570600639 -0.1269015162 C3 -0.1201610000 2 H7_0 H 0.3676386867 0.5270054867 -0.1162359832 H 0.1201610000 0 O0_0 O 0.5484861782 0.9907547560 -0.1449184750 O1 -0.3770620000 2 O1_0 O 0.4647813556 1.0648804980 -0.1011804506 O1 -0.3770620000 2 C5_0 C 0.5128118765 0.5057217079 -0.1273568550 C3 -0.1201610000 2 H4_0 H 0.5707787847 0.7130284783 -0.1231287876 H 0.1201610000 0 H6_0 H 0.4446176479 0.3273172820 -0.1274657295 H 0.1201610000 0 H5_0 H 0.5466131201 0.4140374293 -0.1289486509 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1987 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.7007778169 _cell_length_b 8.3421059526 _cell_length_c 22.7370403213 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2405211805 0.6784533378 0.8587545217 S2 -0.0456008000 3 C8_0 C 0.2442805151 0.8568753182 0.8204175366 C3 0.4517458000 2 C11_0 C 0.2341437039 0.7737332620 0.9265103638 C3 0.0995224000 2 N0_0 N 0.2499908555 0.8761204725 0.7606607545 N -0.5066723000 2 C9_0 C 0.2407762414 0.9865987733 0.8597817557 C3 -0.4854364000 2 C1_0 C 0.2285504888 0.6748176782 0.9810987732 C4 -0.1639421000 3 C10_0 C 0.2351747852 0.9368028849 0.9199199683 C3 -0.1193350000 2 C2_0 C 0.2537043463 0.7676965224 0.7155257171 C3 0.4659746000 2 H0_0 H 0.2517638563 0.9928596006 0.7449479765 H 0.3325750000 0 C0_0 C 0.2425558406 1.1465969456 0.8400052698 C2 0.5043514000 1 H1_0 H 0.2263415909 0.7529025870 1.0199288437 H 0.0677642000 0 H2_0 H 0.3602069114 0.5963061690 0.9841095739 H 0.0677642000 0 H3_0 H 0.0949629744 0.5980845767 0.9822268203 H 0.0677642000 0 H8_0 H 0.2319325554 1.0199620137 0.9568112511 H 0.1201610000 0 C3_0 C 0.2578105795 0.8220290022 0.6556071684 C3 -0.3694294000 2 C7_0 C 0.2534763235 0.5999919426 0.7246357401 C3 -0.1393062000 2 N2_0 N 0.2441933861 1.2777206075 0.8215191108 N -0.4826460000 1 N1_0 N 0.2588827436 0.9876577448 0.6400598951 N 0.6580224000 2 C4_0 C 0.2611370768 0.7114712658 0.6088634029 C3 -0.0094750000 2 C6_0 C 0.2569242694 0.4937581137 0.6780545177 C3 -0.1201610000 2 H7_0 H 0.2506715285 0.5497689716 0.7687420406 H 0.1201610000 0 O0_0 O 0.2578690765 1.0927211117 0.6804766409 O1 -0.3770620000 2 O1_0 O 0.2609047436 1.0274758621 0.5869845971 O1 -0.3770620000 2 C5_0 C 0.2607999332 0.5488978542 0.6196132822 C3 -0.1201610000 2 H4_0 H 0.2643242716 0.7593119857 0.5643682376 H 0.1201610000 0 H6_0 H 0.2566992174 0.3653876055 0.6869210017 H 0.1201610000 0 H5_0 H 0.2637031288 0.4635614897 0.5835271108 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1988 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.1589276134 _cell_length_b 8.5559628100 _cell_length_c 16.0061163601 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.3238589928 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3389795854 0.1734018387 0.3212312497 S2 -0.0456008000 3 C8_0 C -0.2140430513 0.2511967752 0.4107752977 C3 0.4517458000 2 C11_0 C -0.4903044041 0.2815322773 0.3375880469 C3 0.0995224000 2 N0_0 N -0.0647947910 0.2146724431 0.4409955917 N -0.5066723000 2 C9_0 C -0.2899577704 0.3566349724 0.4524188862 C3 -0.4854364000 2 C1_0 C -0.6408163268 0.2688637931 0.2756567484 C4 -0.1639421000 3 C10_0 C -0.4459018822 0.3726349205 0.4095497933 C3 -0.1193350000 2 C2_0 C 0.0291413734 0.1192200066 0.4093191879 C3 0.4659746000 2 H0_0 H -0.0083855245 0.2658197408 0.4987390713 H 0.3325750000 0 C0_0 C -0.2196250919 0.4327316057 0.5300034728 C2 0.5043514000 1 H1_0 H -0.6776480876 0.1469522982 0.2639846628 H 0.0677642000 0 H2_0 H -0.6399089902 0.3187510072 0.2125707051 H 0.0677642000 0 H3_0 H -0.7244491302 0.3310311356 0.3018411496 H 0.0677642000 0 H8_0 H -0.5226776803 0.4504466896 0.4312785307 H 0.1201610000 0 C3_0 C 0.1836562420 0.1009441775 0.4557279912 C3 -0.3694294000 2 C7_0 C -0.0172780331 0.0355216506 0.3311484411 C3 -0.1393062000 2 N2_0 N -0.1625513293 0.4947246716 0.5952363344 N -0.4826460000 1 N1_0 N 0.2493305791 0.1876193863 0.5326388023 N 0.6580224000 2 C4_0 C 0.2786341515 -0.0038037643 0.4269745253 C3 -0.0094750000 2 C6_0 C 0.0786862689 -0.0661485199 0.3035348973 C3 -0.1201610000 2 H7_0 H -0.1305195350 0.0500689670 0.2905760449 H 0.1201610000 0 O0_0 O 0.1648480049 0.2672422799 0.5681830993 O1 -0.3770620000 2 O1_0 O 0.3884555227 0.1826866008 0.5631915327 O1 -0.3770620000 2 C5_0 C 0.2268759391 -0.0893204244 0.3523382505 C3 -0.1201610000 2 H4_0 H 0.3937750222 -0.0168752022 0.4649850081 H 0.1201610000 0 H6_0 H 0.0363162548 -0.1271620243 0.2425837584 H 0.1201610000 0 H5_0 H 0.3014176508 -0.1717669344 0.3317403806 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1989 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.4012708746 _cell_length_b 7.1652429965 _cell_length_c 22.8032840293 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1555951523 0.9426646402 0.2850017286 S2 -0.0456008000 3 C8_0 C -0.2484751843 0.9058978679 0.3258467819 C3 0.4517458000 2 C11_0 C -0.2135104934 0.9961874722 0.2217750175 C3 0.0995224000 2 N0_0 N -0.2532857712 0.8553290215 0.3836765880 N -0.5066723000 2 C9_0 C -0.3222612470 0.9362422099 0.2908630852 C3 -0.4854364000 2 C1_0 C -0.1662023119 1.0393279585 0.1663990772 C4 -0.1639421000 3 C10_0 C -0.3009166514 0.9871583532 0.2319578427 C3 -0.1193350000 2 C2_0 C -0.1906278045 0.8157588289 0.4246175763 C3 0.4659746000 2 H0_0 H -0.3150164203 0.8407440456 0.4014189619 H 0.3325750000 0 C0_0 C -0.4075651988 0.9159523549 0.3125659914 C2 0.5043514000 1 H1_0 H -0.1315552405 0.9165960433 0.1493069674 H 0.0677642000 0 H2_0 H -0.1183753860 1.1520183620 0.1719689738 H 0.0677642000 0 H3_0 H -0.2132996009 1.0822066865 0.1329319477 H 0.0677642000 0 H8_0 H -0.3500735360 1.0136093894 0.1986487754 H 0.1201610000 0 C3_0 C -0.2151434183 0.7710942413 0.4837761176 C3 -0.3694294000 2 C7_0 C -0.1008078864 0.8164086727 0.4123115505 C3 -0.1393062000 2 N2_0 N -0.4778896709 0.8980061960 0.3314107589 N -0.4826460000 1 N1_0 N -0.3034060264 0.7707874984 0.5028352714 N 0.6580224000 2 C4_0 C -0.1522377572 0.7265307513 0.5262052835 C3 -0.0094750000 2 C6_0 C -0.0399333359 0.7731582864 0.4548439197 C3 -0.1201610000 2 H7_0 H -0.0781880313 0.8494480271 0.3683960325 H 0.1201610000 0 O0_0 O -0.3200666969 0.7538591886 0.5562366679 O1 -0.3770620000 2 O1_0 O -0.3634502797 0.7887558312 0.4652282312 O1 -0.3770620000 2 C5_0 C -0.0652133996 0.7266699985 0.5122614779 C3 -0.1201610000 2 H4_0 H -0.1745524679 0.6893626497 0.5698632507 H 0.1201610000 0 H6_0 H 0.0288284996 0.7731362959 0.4435017060 H 0.1201610000 0 H5_0 H -0.0167906344 0.6902633313 0.5450060114 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1990 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.7629219610 _cell_length_b 15.1973292072 _cell_length_c 7.4074623102 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.9220763877 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2008823925 0.6512738614 -0.8282592791 S2 -0.0456008000 3 C8_0 C -0.1891900550 0.5439445824 -0.7614379909 C3 0.4517458000 2 C11_0 C -0.3519397193 0.6381785697 -0.8070807870 C3 0.0995224000 2 N0_0 N -0.0874297810 0.5052227641 -0.7480961854 N -0.5066723000 2 C9_0 C -0.3012702854 0.4996265595 -0.7220764135 C3 -0.4854364000 2 C1_0 C -0.4182000418 0.7139801074 -0.8507511146 C4 -0.1639421000 3 C10_0 C -0.3922575984 0.5542704010 -0.7490830690 C3 -0.1193350000 2 C2_0 C 0.0257265185 0.5391389416 -0.7723263098 C3 0.4659746000 2 H0_0 H -0.0944306562 0.4393892040 -0.7086962108 H 0.3325750000 0 C0_0 C -0.3215340569 0.4110842152 -0.6617199977 C2 0.5043514000 1 H1_0 H -0.3667812351 0.7756588424 -0.8661334794 H 0.0677642000 0 H2_0 H -0.5101351972 0.7223504255 -0.7330092616 H 0.0677642000 0 H3_0 H -0.4303894528 0.7036744349 -0.9889212470 H 0.0677642000 0 H8_0 H -0.4845339874 0.5309350500 -0.7245124083 H 0.1201610000 0 C3_0 C 0.1150406825 0.4853228284 -0.7365233257 C3 -0.3694294000 2 C7_0 C 0.0607356940 0.6270027813 -0.8298883821 C3 -0.1393062000 2 N2_0 N -0.3396156245 0.3378126057 -0.6089931661 N -0.4826460000 1 N1_0 N 0.0921240481 0.3951774130 -0.6752225397 N 0.6580224000 2 C4_0 C 0.2305511168 0.5198158403 -0.7572714780 C3 -0.0094750000 2 C6_0 C 0.1747799621 0.6594812827 -0.8494991584 C3 -0.1201610000 2 H7_0 H -0.0019979149 0.6719153703 -0.8587013593 H 0.1201610000 0 O0_0 O -0.0078498701 0.3589518334 -0.6622213589 O1 -0.3770620000 2 O1_0 O 0.1712587493 0.3542568197 -0.6351642178 O1 -0.3770620000 2 C5_0 C 0.2607615773 0.6061245914 -0.8128042663 C3 -0.1201610000 2 H4_0 H 0.2939050987 0.4756981683 -0.7274811639 H 0.1201610000 0 H6_0 H 0.1979919958 0.7276805573 -0.8935110751 H 0.1201610000 0 H5_0 H 0.3495241823 0.6331700206 -0.8272832766 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1991 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.3588820334 _cell_length_b 7.1114796868 _cell_length_c 15.4937453443 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.3180809059 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1456610484 0.1264358328 -0.4129764624 S2 -0.0456008000 3 C8_0 C 0.1508962907 0.1061970044 -0.5212338948 C3 0.4517458000 2 C11_0 C 0.0703720543 0.2039827420 -0.4567580479 C3 0.0995224000 2 N0_0 N 0.2007614464 0.0525322742 -0.5425431974 N -0.5066723000 2 C9_0 C 0.0947549047 0.1528190942 -0.5888223291 C3 -0.4854364000 2 C1_0 C 0.0374831224 0.2589575997 -0.3935298748 C4 -0.1639421000 3 C10_0 C 0.0496750421 0.2080554928 -0.5508530882 C3 -0.1193350000 2 C2_0 C 0.2578126444 -0.0072497406 -0.4891360245 C3 0.4659746000 2 H0_0 H 0.1954704148 0.0494236407 -0.6119234412 H 0.3325750000 0 C0_0 C 0.0851276749 0.1473219227 -0.6837061212 C2 0.5043514000 1 H1_0 H 0.0558616252 0.3902737220 -0.3565764087 H 0.0677642000 0 H2_0 H 0.0403997850 0.1483619785 -0.3425953061 H 0.0677642000 0 H3_0 H -0.0107388929 0.2829230952 -0.4342575574 H 0.0677642000 0 H8_0 H 0.0033173270 0.2462443928 -0.5934311870 H 0.1201610000 0 C3_0 C 0.3006210423 -0.0655745834 -0.5315507610 C3 -0.3694294000 2 C7_0 C 0.2779407229 -0.0156979251 -0.3920364248 C3 -0.1393062000 2 N2_0 N 0.0776116150 0.1422361557 -0.7624910279 N -0.4826460000 1 N1_0 N 0.2866692827 -0.0642112810 -0.6295133795 N 0.6580224000 2 C4_0 C 0.3591977860 -0.1289772926 -0.4782002203 C3 -0.0094750000 2 C6_0 C 0.3358368888 -0.0791496873 -0.3409942597 C3 -0.1201610000 2 H7_0 H 0.2484617145 0.0285294816 -0.3547479360 H 0.1201610000 0 O0_0 O 0.2350765447 -0.0045239425 -0.6815899578 O1 -0.3770620000 2 O1_0 O 0.3257637525 -0.1208395620 -0.6612287555 O1 -0.3770620000 2 C5_0 C 0.3770466211 -0.1367398796 -0.3834515798 C3 -0.1201610000 2 H4_0 H 0.3891665998 -0.1717826055 -0.5149043652 H 0.1201610000 0 H6_0 H 0.3487883766 -0.0800435433 -0.2664131816 H 0.1201610000 0 H5_0 H 0.4224684356 -0.1862919960 -0.3424150103 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1992 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6768194094 _cell_length_b 13.2482305847 _cell_length_c 13.8111292384 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.5372532906 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7332191037 0.3419496231 0.2104367196 S2 -0.0456008000 3 C8_0 C -0.9276433526 0.4263000463 0.2516919593 C3 0.4517458000 2 C11_0 C -0.6410830622 0.3709170317 0.0718678876 C3 0.0995224000 2 N0_0 N -1.0673816664 0.4488189825 0.3574064665 N -0.5066723000 2 C9_0 C -0.9201805720 0.4745923633 0.1591246218 C3 -0.4854364000 2 C1_0 C -0.4628300294 0.3181102448 -0.0139467932 C4 -0.1639421000 3 C10_0 C -0.7557374430 0.4425274382 0.0580878306 C3 -0.1193350000 2 C2_0 C -1.1145624823 0.4043017001 0.4563935184 C3 0.4659746000 2 H0_0 H -1.1586001682 0.5101268750 0.3677562065 H 0.3325750000 0 C0_0 C -1.0622545682 0.5451670367 0.1653216016 C2 0.5043514000 1 H1_0 H -0.3376774543 0.3209665107 0.0037057129 H 0.0677642000 0 H2_0 H -0.4166581496 0.3551691573 -0.0934716930 H 0.0677642000 0 H3_0 H -0.4939091083 0.2382127152 -0.0211133488 H 0.0677642000 0 H8_0 H -0.7271774480 0.4703074247 -0.0222512556 H 0.1201610000 0 C3_0 C -1.2694142774 0.4452847184 0.5570184790 C3 -0.3694294000 2 C7_0 C -1.0182698046 0.3169940213 0.4659496037 C3 -0.1393062000 2 N2_0 N -1.1802603478 0.6031541333 0.1686041015 N -0.4826460000 1 N1_0 N -1.3733439464 0.5363455639 0.5600741879 N 0.6580224000 2 C4_0 C -1.3272959613 0.3968741034 0.6583913777 C3 -0.0094750000 2 C6_0 C -1.0750029388 0.2717151517 0.5670052385 C3 -0.1201610000 2 H7_0 H -0.9007671067 0.2813193950 0.3931939656 H 0.1201610000 0 O0_0 O -1.3337264834 0.5802673279 0.4701348104 O1 -0.3770620000 2 O1_0 O -1.4990670466 0.5712389191 0.6500899220 O1 -0.3770620000 2 C5_0 C -1.2320768663 0.3102750710 0.6640365405 C3 -0.1201610000 2 H4_0 H -1.4514341478 0.4287766454 0.7310799875 H 0.1201610000 0 H6_0 H -0.9965281447 0.2040259423 0.5694987883 H 0.1201610000 0 H5_0 H -1.2797899822 0.2717005860 0.7422798757 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1993 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9133540548 _cell_length_b 15.7664898286 _cell_length_c 19.9455266264 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.2915588795 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4768848429 -0.1355190520 0.7408995289 S2 -0.0456008000 3 C8_0 C 0.3672111216 -0.0335450010 0.7146133700 C3 0.4517458000 2 C11_0 C 0.7156065818 -0.1015130161 0.8172548407 C3 0.0995224000 2 N0_0 N 0.1614779018 -0.0093420099 0.6553230956 N -0.5066723000 2 C9_0 C 0.5198399859 0.0252406076 0.7633441373 C3 -0.4854364000 2 C1_0 C 0.8792378424 -0.1644705976 0.8682908093 C4 -0.1639421000 3 C10_0 C 0.7160581749 -0.0148268827 0.8212933100 C3 -0.1193350000 2 C2_0 C -0.0111326929 -0.0550447439 0.6019634898 C3 0.4659746000 2 H0_0 H 0.1138103169 0.0551761933 0.6488342668 H 0.3325750000 0 C0_0 C 0.4731701612 0.1134275816 0.7552076537 C2 0.5043514000 1 H1_0 H 1.0155430295 -0.2140111851 0.8442841125 H 0.0677642000 0 H2_0 H 0.6838539836 -0.1956803968 0.8938288736 H 0.0677642000 0 H3_0 H 1.0631076501 -0.1324093247 0.9074066146 H 0.0677642000 0 H8_0 H 0.8528683800 0.0203454416 0.8643457878 H 0.1201610000 0 C3_0 C -0.2242841161 -0.0119744998 0.5470289697 C3 -0.3694294000 2 C7_0 C 0.0063635810 -0.1444013448 0.5971441049 C3 -0.1393062000 2 N2_0 N 0.4286259198 0.1865180677 0.7476487182 N -0.4826460000 1 N1_0 N -0.2866253794 0.0775759341 0.5474187106 N 0.6580224000 2 C4_0 C -0.3927864965 -0.0571753230 0.4903719559 C3 -0.0094750000 2 C6_0 C -0.1622268225 -0.1876187074 0.5410577852 C3 -0.1201610000 2 H7_0 H 0.1571403500 -0.1811317381 0.6376209765 H 0.1201610000 0 O0_0 O -0.1287475929 0.1228952605 0.5950537194 O1 -0.3770620000 2 O1_0 O -0.4999895094 0.1093850296 0.5008039803 O1 -0.3770620000 2 C5_0 C -0.3596971229 -0.1440783642 0.4866058838 C3 -0.1201610000 2 H4_0 H -0.5495800291 -0.0210344641 0.4502981128 H 0.1201610000 0 H6_0 H -0.1371391026 -0.2563809139 0.5393132565 H 0.1201610000 0 H5_0 H -0.4902412355 -0.1784997709 0.4424620108 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1994 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.5327881231 _cell_length_b 16.6489712847 _cell_length_c 22.8767394044 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7481166971 0.9044721640 0.0642026838 S2 -0.0456008000 3 C8_0 C 0.7483977428 0.8148620017 0.0267662609 C3 0.4517458000 2 C11_0 C 0.7478573950 0.8573198103 0.1318586638 C3 0.0995224000 2 N0_0 N 0.7490102066 0.8040433211 -0.0325915579 N -0.5066723000 2 C9_0 C 0.7483222576 0.7499714890 0.0661834042 C3 -0.4854364000 2 C1_0 C 0.7474630342 0.9070131243 0.1860434307 C4 -0.1639421000 3 C10_0 C 0.7483772518 0.7755080933 0.1258089162 C3 -0.1193350000 2 C2_0 C 0.7495420339 0.8569918758 -0.0783355815 C3 0.4659746000 2 H0_0 H 0.7493313751 0.7450829147 -0.0474382522 H 0.3325750000 0 C0_0 C 0.7491462230 0.6698381875 0.0464234001 C2 0.5043514000 1 H1_0 H 0.6043226526 0.9413862765 0.1902258088 H 0.0677642000 0 H2_0 H 0.8744872897 0.9503997862 0.1859510714 H 0.0677642000 0 H3_0 H 0.7631752324 0.8682991114 0.2245122918 H 0.0677642000 0 H8_0 H 0.7490064670 0.7343614267 0.1627838992 H 0.1201610000 0 C3_0 C 0.7488755304 0.8272502511 -0.1373130180 C3 -0.3694294000 2 C7_0 C 0.7504235733 0.9413230177 -0.0711083150 C3 -0.1393062000 2 N2_0 N 0.7499848370 0.6045459685 0.0272537203 N -0.4826460000 1 N1_0 N 0.7459139650 0.7431944993 -0.1510261938 N 0.6580224000 2 C4_0 C 0.7505440310 0.8805396670 -0.1850929655 C3 -0.0094750000 2 C6_0 C 0.7519218380 0.9925540338 -0.1186151436 C3 -0.1201610000 2 H7_0 H 0.7502439654 0.9681540950 -0.0277702545 H 0.1201610000 0 O0_0 O 0.7482928581 0.6922985714 -0.1098167014 O1 -0.3770620000 2 O1_0 O 0.7407561850 0.7215146533 -0.2031762423 O1 -0.3770620000 2 C5_0 C 0.7525797461 0.9625049973 -0.1761374653 C3 -0.1201610000 2 H4_0 H 0.7503718617 0.8546941749 -0.2287551794 H 0.1201610000 0 H6_0 H 0.7528804046 1.0572094016 -0.1111102133 H 0.1201610000 0 H5_0 H 0.7546972643 1.0035312507 -0.2131897039 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1995 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.9714861040 _cell_length_b 7.5361042108 _cell_length_c 14.1902663535 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.4888524050 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0629558140 0.3100994447 -0.5733889271 S2 -0.0456008000 3 C8_0 C 0.0953705763 0.3078776370 -0.4509901122 C3 0.4517458000 2 C11_0 C -0.0039409152 0.2553543833 -0.5537746808 C3 0.0995224000 2 N0_0 N 0.1525493348 0.3316203287 -0.4098415409 N -0.5066723000 2 C9_0 C 0.0549196224 0.2640938100 -0.3974226238 C3 -0.4854364000 2 C1_0 C -0.0544501156 0.2387409953 -0.6375238569 C4 -0.1639421000 3 C10_0 C -0.0012912149 0.2351715848 -0.4570513735 C3 -0.1193350000 2 C2_0 C 0.1953431822 0.4057980054 -0.4462547840 C3 0.4659746000 2 H0_0 H 0.1686780205 0.2761502163 -0.3421089140 H 0.3325750000 0 C0_0 C 0.0699726627 0.2516201321 -0.2954497191 C2 0.5043514000 1 H1_0 H -0.0619425478 0.3600097222 -0.6817276894 H 0.0677642000 0 H2_0 H -0.0932390440 0.2138893385 -0.6112380657 H 0.0677642000 0 H3_0 H -0.0498713326 0.1285663833 -0.6860241096 H 0.0677642000 0 H8_0 H -0.0381110267 0.2042339026 -0.4272706999 H 0.1201610000 0 C3_0 C 0.2539982503 0.3940727209 -0.3933777511 C3 -0.3694294000 2 C7_0 C 0.1845125054 0.4968365829 -0.5355856517 C3 -0.1393062000 2 N2_0 N 0.0840253458 0.2416242288 -0.2107493873 N -0.4826460000 1 N1_0 N 0.2707880632 0.3035977880 -0.3025401420 N 0.6580224000 2 C4_0 C 0.2983222556 0.4679350228 -0.4304639193 C3 -0.0094750000 2 C6_0 C 0.2288220799 0.5653884454 -0.5717144985 C3 -0.1201610000 2 H7_0 H 0.1406390482 0.5182806781 -0.5764925308 H 0.1201610000 0 O0_0 O 0.3222988706 0.2983351368 -0.2593236475 O1 -0.3770620000 2 O1_0 O 0.2326485633 0.2266944117 -0.2679860811 O1 -0.3770620000 2 C5_0 C 0.2862292585 0.5498968180 -0.5198728192 C3 -0.1201610000 2 H4_0 H 0.3419414188 0.4582478964 -0.3865711805 H 0.1201610000 0 H6_0 H 0.2187666538 0.6356929815 -0.6406175468 H 0.1201610000 0 H5_0 H 0.3205067422 0.6056932471 -0.5492210764 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1996 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.2704030934 _cell_length_b 8.3654773474 _cell_length_c 14.6251076982 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.1127270097 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1564709495 -0.5245389899 0.6237386152 S2 -0.0456008000 3 C8_0 C -0.1944815148 -0.3516740112 0.6311509502 C3 0.4517458000 2 C11_0 C -0.0909835493 -0.4215180275 0.6260860626 C3 0.0995224000 2 N0_0 N -0.2527099232 -0.3385569542 0.6325810297 N -0.5066723000 2 C9_0 C -0.1566494763 -0.2178232086 0.6357500644 C3 -0.4854364000 2 C1_0 C -0.0387935350 -0.5103724371 0.6157441713 C4 -0.1639421000 3 C10_0 C -0.0978665441 -0.2601785540 0.6334857321 C3 -0.1193350000 2 C2_0 C -0.2992652694 -0.4484509130 0.6207693202 C3 0.4659746000 2 H0_0 H -0.2674557858 -0.2238465995 0.6389342267 H 0.3325750000 0 C0_0 C -0.1767657214 -0.0602130564 0.6392985100 C2 0.5043514000 1 H1_0 H 0.0080491517 -0.4482977796 0.6575540279 H 0.0677642000 0 H2_0 H -0.0497380125 -0.5194843288 0.5341509140 H 0.0677642000 0 H3_0 H -0.0323069333 -0.6322259889 0.6467935974 H 0.0677642000 0 H8_0 H -0.0626105867 -0.1724170617 0.6359949709 H 0.1201610000 0 C3_0 C -0.3604642815 -0.3957801545 0.6114702115 C3 -0.3694294000 2 C7_0 C -0.2908998653 -0.6150028377 0.6163535568 C3 -0.1393062000 2 N2_0 N -0.1948884680 0.0698306016 0.6411170791 N -0.4826460000 1 N1_0 N -0.3750422414 -0.2309081024 0.6169019245 N 0.6580224000 2 C4_0 C -0.4096569551 -0.5061105382 0.5967742922 C3 -0.0094750000 2 C6_0 C -0.3396605890 -0.7216413599 0.6029570193 C3 -0.1201610000 2 H7_0 H -0.2454086931 -0.6641581837 0.6247802791 H 0.1201610000 0 O0_0 O -0.3313594787 -0.1261165788 0.6361892606 O1 -0.3770620000 2 O1_0 O -0.4304499544 -0.1923831705 0.6024833636 O1 -0.3770620000 2 C5_0 C -0.3998599762 -0.6679920843 0.5922628061 C3 -0.1201610000 2 H4_0 H -0.4548591188 -0.4589126355 0.5907724823 H 0.1201610000 0 H6_0 H -0.3304638771 -0.8492493447 0.6021040792 H 0.1201610000 0 H5_0 H -0.4380585609 -0.7528377904 0.5814526338 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1997 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 44.5627599332 _cell_length_b 28.5814626065 _cell_length_c 3.8441215455 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3103959465 -0.6054426121 -0.7457671622 S2 -0.0456008000 3 C8_0 C -0.3162342307 -0.6616125855 -0.5953193849 C3 0.4517458000 2 C11_0 C -0.2730746710 -0.6167166145 -0.8498277372 C3 0.0995224000 2 N0_0 N -0.3421352424 -0.6797325293 -0.4586575771 N -0.5066723000 2 C9_0 C -0.2897871374 -0.6879887656 -0.6265989109 C3 -0.4854364000 2 C1_0 C -0.2537475673 -0.5786274533 -0.9929901917 C4 -0.1639421000 3 C10_0 C -0.2655733644 -0.6619939699 -0.7742113827 C3 -0.1193350000 2 C2_0 C -0.3698994000 -0.6606453546 -0.3976996971 C3 0.4659746000 2 H0_0 H -0.3412127332 -0.7142198477 -0.3736935398 H 0.3325750000 0 C0_0 C -0.2881222048 -0.7343077250 -0.5024227993 C2 0.5043514000 1 H1_0 H -0.2646608111 -0.5601976879 -1.2096749330 H 0.0677642000 0 H2_0 H -0.2326726390 -0.5937736085 -1.0878600550 H 0.0677642000 0 H3_0 H -0.2480639167 -0.5522752904 -0.7943513361 H 0.0677642000 0 H8_0 H -0.2435168325 -0.6770707658 -0.8210694212 H 0.1201610000 0 C3_0 C -0.3927555698 -0.6882943872 -0.2326827185 C3 -0.3694294000 2 C7_0 C -0.3777076905 -0.6143549281 -0.4892370151 C3 -0.1393062000 2 N2_0 N -0.2877723281 -0.7722477478 -0.3873068263 N -0.4826460000 1 N1_0 N -0.3873826781 -0.7346995198 -0.1064295596 N 0.6580224000 2 C4_0 C -0.4216242002 -0.6699875224 -0.1766234680 C3 -0.0094750000 2 C6_0 C -0.4062157926 -0.5970262672 -0.4291949308 C3 -0.1201610000 2 H7_0 H -0.3614446433 -0.5911911947 -0.6110155642 H 0.1201610000 0 O0_0 O -0.3622020789 -0.7539943256 -0.1640018654 O1 -0.3770620000 2 O1_0 O -0.4073310350 -0.7552303314 0.0633029371 O1 -0.3770620000 2 C5_0 C -0.4285286823 -0.6248144793 -0.2737567301 C3 -0.1201610000 2 H4_0 H -0.4378707510 -0.6926423184 -0.0493828997 H 0.1201610000 0 H6_0 H -0.4111895399 -0.5612248000 -0.5065916532 H 0.1201610000 0 H5_0 H -0.4506254915 -0.6099909051 -0.2245737296 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1998 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1487105746 _cell_length_b 10.1640829532 _cell_length_c 16.4535405155 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.9868981667 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6606350283 0.3095496861 -0.6487055172 S2 -0.0456008000 3 C8_0 C -0.6963784260 0.3823249099 -0.5547946861 C3 0.4517458000 2 C11_0 C -0.5678055724 0.1669680131 -0.6070956493 C3 0.0995224000 2 N0_0 N -0.7675172083 0.5045098526 -0.5372308535 N -0.5066723000 2 C9_0 C -0.6384269078 0.2965250779 -0.4931997488 C3 -0.4854364000 2 C1_0 C -0.5072477242 0.0551723816 -0.6599648302 C4 -0.1639421000 3 C10_0 C -0.5658775284 0.1757731883 -0.5240725038 C3 -0.1193350000 2 C2_0 C -0.8215420056 0.6073890931 -0.5850070805 C3 0.4659746000 2 H0_0 H -0.7762893557 0.5297386672 -0.4760774554 H 0.3325750000 0 C0_0 C -0.6508235156 0.3291243232 -0.4100727465 C2 0.5043514000 1 H1_0 H -0.6105127260 -0.0254619471 -0.6577603662 H 0.0677642000 0 H2_0 H -0.3722412354 0.0163898191 -0.6398492441 H 0.0677642000 0 H3_0 H -0.4942554429 0.0845028655 -0.7238015648 H 0.0677642000 0 H8_0 H -0.5121553170 0.0995452029 -0.4846167852 H 0.1201610000 0 C3_0 C -0.8707739765 0.7313145644 -0.5484682595 C3 -0.3694294000 2 C7_0 C -0.8289235584 0.6000464957 -0.6705841110 C3 -0.1393062000 2 N2_0 N -0.6624519331 0.3579078758 -0.3412555947 N -0.4826460000 1 N1_0 N -0.8760613474 0.7507929903 -0.4621099585 N 0.6580224000 2 C4_0 C -0.9145333760 0.8406128446 -0.5969406392 C3 -0.0094750000 2 C6_0 C -0.8733616704 0.7083484018 -0.7172979230 C3 -0.1201610000 2 H7_0 H -0.7980068196 0.5071305382 -0.7006488527 H 0.1201610000 0 O0_0 O -0.9167430874 0.8612629970 -0.4338408140 O1 -0.3770620000 2 O1_0 O -0.8396920924 0.6552315867 -0.4153664951 O1 -0.3770620000 2 C5_0 C -0.9134631320 0.8303963862 -0.6806837254 C3 -0.1201610000 2 H4_0 H -0.9490347003 0.9327808250 -0.5666364955 H 0.1201610000 0 H6_0 H -0.8767705246 0.6990082261 -0.7832800479 H 0.1201610000 0 H5_0 H -0.9446597006 0.9159045168 -0.7179540062 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_1999 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.5218506603 _cell_length_b 16.6183856924 _cell_length_c 22.9009861349 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7459332798 0.0955388497 0.5639096248 S2 -0.0456008000 3 C8_0 C 0.7481505802 0.1859646116 0.5274131261 C3 0.4517458000 2 C11_0 C 0.7466084448 0.1415758930 0.6319789590 C3 0.0995224000 2 N0_0 N 0.7495192635 0.1978585132 0.4682007565 N -0.5066723000 2 C9_0 C 0.7490541804 0.2502755664 0.5674027642 C3 -0.4854364000 2 C1_0 C 0.7426910897 0.0909003681 0.6856450594 C4 -0.1639421000 3 C10_0 C 0.7485980989 0.2236477667 0.6267275452 C3 -0.1193350000 2 C2_0 C 0.7517648798 0.1457262222 0.4219507095 C3 0.4659746000 2 H0_0 H 0.7492255230 0.2572121946 0.4539432143 H 0.3325750000 0 C0_0 C 0.7505940918 0.3307595190 0.5481033663 C2 0.5043514000 1 H1_0 H 0.5923517105 0.0618295169 0.6913170132 H 0.0677642000 0 H2_0 H 0.7725612390 0.1282380953 0.7241390021 H 0.0677642000 0 H3_0 H 0.8587194139 0.0429289032 0.6836799748 H 0.0677642000 0 H8_0 H 0.7498809605 0.2641939701 0.6640551865 H 0.1201610000 0 C3_0 C 0.7535737659 0.1768324833 0.3633801553 C3 -0.3694294000 2 C7_0 C 0.7529847282 0.0610710897 0.4282235170 C3 -0.1393062000 2 N2_0 N 0.7513557516 0.3962622642 0.5291235326 N -0.4826460000 1 N1_0 N 0.7509857370 0.2612532022 0.3507048762 N 0.6580224000 2 C4_0 C 0.7584179162 0.1245452719 0.3150324552 C3 -0.0094750000 2 C6_0 C 0.7571990114 0.0108111794 0.3801769312 C3 -0.1201610000 2 H7_0 H 0.7508852739 0.0333463790 0.4712395550 H 0.1201610000 0 O0_0 O 0.7482955087 0.3113534159 0.3924439258 O1 -0.3770620000 2 O1_0 O 0.7516100042 0.2841990914 0.2988615863 O1 -0.3770620000 2 C5_0 C 0.7605021930 0.0422802534 0.3230559870 C3 -0.1201610000 2 H4_0 H 0.7602782323 0.1513857875 0.2717168745 H 0.1201610000 0 H6_0 H 0.7578853436 -0.0541418468 0.3869467104 H 0.1201610000 0 H5_0 H 0.7646379144 0.0020630412 0.2855436683 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2000 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.9960339865 _cell_length_b 16.9909045660 _cell_length_c 11.6068489010 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.9980099767 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3698466361 0.7312594950 0.4897245154 S2 -0.0456008000 3 C8_0 C -0.2294313492 0.8135900148 0.5722496342 C3 0.4517458000 2 C11_0 C -0.2428023942 0.6700230102 0.6233489803 C3 0.0995224000 2 N0_0 N -0.2487809284 0.8888291797 0.5254022397 N -0.5066723000 2 C9_0 C -0.0876048050 0.7930654261 0.7003241584 C3 -0.4854364000 2 C1_0 C -0.2950572542 0.5845427041 0.6124547251 C4 -0.1639421000 3 C10_0 C -0.0985450384 0.7116175598 0.7276883938 C3 -0.1193350000 2 C2_0 C -0.3938528845 0.9228640011 0.4124886315 C3 0.4659746000 2 H0_0 H -0.1437842225 0.9304225888 0.5871884775 H 0.3325750000 0 C0_0 C 0.0491865578 0.8475146497 0.7924178989 C2 0.5043514000 1 H1_0 H -0.2481356792 0.5600688044 0.7087946397 H 0.0677642000 0 H2_0 H -0.2062401312 0.5512110012 0.5712057428 H 0.0677642000 0 H3_0 H -0.4663810623 0.5737270883 0.5510161378 H 0.0677642000 0 H8_0 H -0.0018794516 0.6852655948 0.8221921740 H 0.1201610000 0 C3_0 C -0.3875351825 1.0061544081 0.3926704087 C3 -0.3694294000 2 C7_0 C -0.5579523996 0.8800738725 0.3114395134 C3 -0.1393062000 2 N2_0 N 0.1632617057 0.8923504693 0.8698284750 N -0.4826460000 1 N1_0 N -0.2295362413 1.0568734955 0.4858993723 N 0.6580224000 2 C4_0 C -0.5421013522 1.0423480620 0.2797358977 C3 -0.0094750000 2 C6_0 C -0.7084743349 0.9169451794 0.2014388420 C3 -0.1201610000 2 H7_0 H -0.5689308094 0.8167642475 0.3198384158 H 0.1201610000 0 O0_0 O -0.2325993020 1.1287714096 0.4629810038 O1 -0.3770620000 2 O1_0 O -0.0889321805 1.0278740395 0.5910908176 O1 -0.3770620000 2 C5_0 C -0.7031911888 0.9986598674 0.1854099545 C3 -0.1201610000 2 H4_0 H -0.5298636940 1.1056016224 0.2703768797 H 0.1201610000 0 H6_0 H -0.8317033536 0.8813472507 0.1263705202 H 0.1201610000 0 H5_0 H -0.8249987527 1.0274557038 0.1000443357 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2001 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 7.2762811588 _cell_length_b 3.9674821855 _cell_length_c 41.7582720331 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.8861372215 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8811889681 0.2971637783 0.6590712220 S2 -0.0456008000 3 C8_0 C -1.1043037767 0.1608997534 0.6484274359 C3 0.4517458000 2 C11_0 C -0.8795022524 0.1509801842 0.6982755542 C3 0.0995224000 2 N0_0 N -1.2080232221 0.2029599262 0.6194592523 N -0.5066723000 2 C9_0 C -1.1730159726 -0.0016639111 0.6746154446 C3 -0.4854364000 2 C1_0 C -0.7125294792 0.1984681220 0.7218748476 C4 -0.1639421000 3 C10_0 C -1.0436428142 -0.0022116584 0.7026908303 C3 -0.1193350000 2 C2_0 C -1.1702506406 0.3535622187 0.5913109842 C3 0.4659746000 2 H0_0 H -1.3421819321 0.1105563105 0.6176618073 H 0.3325750000 0 C0_0 C -1.3483619639 -0.1541506770 0.6727761701 C2 0.5043514000 1 H1_0 H -0.6432206436 -0.0431239442 0.7277476794 H 0.0677642000 0 H2_0 H -0.7508494288 0.3091297156 0.7444120098 H 0.0677642000 0 H3_0 H -0.6117969764 0.3643634460 0.7120309650 H 0.0677642000 0 H8_0 H -1.0734649472 -0.1192236057 0.7251230043 H 0.1201610000 0 C3_0 C -1.3088238552 0.3621184108 0.5642592778 C3 -0.3694294000 2 C7_0 C -0.9984129006 0.5047051852 0.5870666517 C3 -0.1393062000 2 N2_0 N -1.4927401982 -0.2874148108 0.6709437655 N -0.4826460000 1 N1_0 N -1.4865052170 0.2054073110 0.5646290105 N 0.6580224000 2 C4_0 C -1.2729970082 0.5188004914 0.5353755071 C3 -0.0094750000 2 C6_0 C -0.9661793409 0.6589066660 0.5583894925 C3 -0.1201610000 2 H7_0 H -0.8870099175 0.5015829974 0.6065078002 H 0.1201610000 0 O0_0 O -1.5280309838 0.0639640272 0.5902159638 O1 -0.3770620000 2 O1_0 O -1.5965858417 0.2065510850 0.5397218056 O1 -0.3770620000 2 C5_0 C -1.1043403917 0.6679375808 0.5323419987 C3 -0.1201610000 2 H4_0 H -1.3810009475 0.5203018564 0.5154168688 H 0.1201610000 0 H6_0 H -0.8322409926 0.7757155142 0.5563681464 H 0.1201610000 0 H5_0 H -1.0803826242 0.7889936906 0.5097744869 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2002 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 8.0520975216 _cell_length_b 11.9856302600 _cell_length_c 14.4041225665 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.0865048102 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7564961237 0.4438719614 -0.8120415479 S2 -0.0456008000 3 C8_0 C 0.9595502985 0.3653554441 -0.8742159123 C3 0.4517458000 2 C11_0 C 0.8796132898 0.5686531653 -0.8350749644 C3 0.0995224000 2 N0_0 N 0.9677909763 0.2507580575 -0.8786156798 N -0.5066723000 2 C9_0 C 1.1172249259 0.4349647702 -0.9108677077 C3 -0.4854364000 2 C1_0 C 0.7756692621 0.6759965454 -0.7974489314 C4 -0.1639421000 3 C10_0 C 1.0692453834 0.5502578442 -0.8877685782 C3 -0.1193350000 2 C2_0 C 0.8420576399 0.1751300197 -0.8814818519 C3 0.4659746000 2 H0_0 H 1.0811168375 0.2115076063 -0.8774191169 H 0.3325750000 0 C0_0 C 1.3016073923 0.3926479489 -0.9663598018 C2 0.5043514000 1 H1_0 H 0.8764785464 0.7446009986 -0.8163615140 H 0.0677642000 0 H2_0 H 0.6845159422 0.6756856915 -0.7118584534 H 0.0677642000 0 H3_0 H 0.6860317622 0.6926971936 -0.8347425136 H 0.0677642000 0 H8_0 H 1.1742642698 0.6159889827 -0.9099816506 H 0.1201610000 0 C3_0 C 0.8688749238 0.0578295141 -0.8751132122 C3 -0.3694294000 2 C7_0 C 0.6855865908 0.2079725201 -0.8940921472 C3 -0.1393062000 2 N2_0 N 1.4530101396 0.3550935509 -1.0130807568 N -0.4826460000 1 N1_0 N 1.0283601560 0.0133257772 -0.8684816445 N 0.6580224000 2 C4_0 C 0.7398020950 -0.0195464572 -0.8777261757 C3 -0.0094750000 2 C6_0 C 0.5618914621 0.1304023075 -0.8978334563 C3 -0.1201610000 2 H7_0 H 0.6646649833 0.2957893915 -0.9047171212 H 0.1201610000 0 O0_0 O 1.1485383307 0.0799278934 -0.8655456863 O1 -0.3770620000 2 O1_0 O 1.0478902724 -0.0892943110 -0.8665307512 O1 -0.3770620000 2 C5_0 C 0.5861044522 0.0156921929 -0.8880824440 C3 -0.1201610000 2 H4_0 H 0.7662535839 -0.1075778515 -0.8720309997 H 0.1201610000 0 H6_0 H 0.4456932031 0.1592351967 -0.9101786510 H 0.1201610000 0 H5_0 H 0.4859429497 -0.0441341978 -0.8900001388 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2003 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 42.9268253196 _cell_length_b 7.3142456690 _cell_length_c 3.8432151912 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3425259181 0.1038230582 0.1712613719 S2 -0.0456008000 3 C8_0 C -0.3521605400 0.3195174442 0.0198571189 C3 0.4517458000 2 C11_0 C -0.3033928281 0.1339875228 0.0727698700 C3 0.0995224000 2 N0_0 N -0.3809713280 0.4003557673 0.0524196534 N -0.5066723000 2 C9_0 C -0.3257826160 0.4099897140 -0.1051176649 C3 -0.4854364000 2 C1_0 C -0.2798818236 -0.0121141967 0.1376564635 C4 -0.1639421000 3 C10_0 C -0.2981902970 0.3025881808 -0.0703466667 C3 -0.1193350000 2 C2_0 C -0.4099196443 0.3204595735 0.0357771340 C3 0.4659746000 2 H0_0 H -0.3819448538 0.5372015842 0.1175943637 H 0.3325750000 0 C0_0 C -0.3269882228 0.5839106639 -0.2623512990 C2 0.5043514000 1 H1_0 H -0.2862071528 -0.1402844805 0.0064933043 H 0.0677642000 0 H2_0 H -0.2777396240 -0.0429603740 0.4161965799 H 0.0677642000 0 H3_0 H -0.2571787098 0.0342741801 0.0393595339 H 0.0677642000 0 H8_0 H -0.2753638913 0.3483471319 -0.1560586959 H 0.1201610000 0 C3_0 C -0.4371019314 0.4171562895 0.1484133203 C3 -0.3694294000 2 C7_0 C -0.4143238952 0.1422594392 -0.0969088114 C3 -0.1393062000 2 N2_0 N -0.3279090521 0.7263490701 -0.4012205176 N -0.4826460000 1 N1_0 N -0.4354325269 0.5968579562 0.2970527889 N 0.6580224000 2 C4_0 C -0.4667621333 0.3369097895 0.1229293446 C3 -0.0094750000 2 C6_0 C -0.4437057389 0.0655896893 -0.1206294527 C3 -0.1201610000 2 H7_0 H -0.3942875498 0.0653561613 -0.1904945578 H 0.1201610000 0 O0_0 O -0.4099303783 0.6836212463 0.2890639369 O1 -0.3770620000 2 O1_0 O -0.4591819241 0.6635956922 0.4352361614 O1 -0.3770620000 2 C5_0 C -0.4701962107 0.1630839605 -0.0114848508 C3 -0.1201610000 2 H4_0 H -0.4868241943 0.4156634743 0.2084052526 H 0.1201610000 0 H6_0 H -0.4460980674 -0.0704158113 -0.2337178346 H 0.1201610000 0 H5_0 H -0.4933925695 0.1045176186 -0.0370866429 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2004 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6631091237 _cell_length_b 10.4863563668 _cell_length_c 15.8285237803 _cell_angle_alpha 89.5364511072 _cell_angle_beta 82.2626186359 _cell_angle_gamma 108.8492512240 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2247976233 0.6664517031 0.9741482792 S2 -0.0456008000 3 C8_0 C 0.2564768285 0.8275968957 1.0074884077 C3 0.4517458000 2 C11_0 C 0.2864402712 0.6130287897 1.0664431535 C3 0.0995224000 2 N0_0 N 0.2264310392 0.9323063932 0.9661892524 N -0.5066723000 2 C9_0 C 0.3140011618 0.8385980245 1.0886244313 C3 -0.4854364000 2 C1_0 C 0.2845454882 0.4711885203 1.0780236419 C4 -0.1639421000 3 C10_0 C 0.3309626794 0.7160211285 1.1205121210 C3 -0.1193350000 2 C2_0 C 0.1828015729 0.9475216968 0.8864468304 C3 0.4659746000 2 H0_0 H 0.2407778256 1.0196146204 0.9991421481 H 0.3325750000 0 C0_0 C 0.3460455053 0.9586058710 1.1324812242 C2 0.5043514000 1 H1_0 H 0.2333497142 0.4096368929 1.0253340472 H 0.0677642000 0 H2_0 H 0.1948664734 0.4232840028 1.1375897291 H 0.0677642000 0 H3_0 H 0.4252720405 0.4682160167 1.0820148742 H 0.0677642000 0 H8_0 H 0.3761300410 0.7043739760 1.1815245408 H 0.1201610000 0 C3_0 C 0.1619322206 1.0723469794 0.8596274494 C3 -0.3694294000 2 C7_0 C 0.1594530234 0.8464893430 0.8264861462 C3 -0.1393062000 2 N2_0 N 0.3716144886 1.0591226509 1.1681415281 N -0.4826460000 1 N1_0 N 0.1897459295 1.1855860152 0.9124144316 N 0.6580224000 2 C4_0 C 0.1146867930 1.0892688130 0.7784306955 C3 -0.0094750000 2 C6_0 C 0.1170724808 0.8665798777 0.7462426198 C3 -0.1201610000 2 H7_0 H 0.1776354301 0.7508427716 0.8419846141 H 0.1201610000 0 O0_0 O 0.1810199934 1.2940524866 0.8833528208 O1 -0.3770620000 2 O1_0 O 0.2236729451 1.1739387177 0.9878462679 O1 -0.3770620000 2 C5_0 C 0.0926188398 0.9880180952 0.7217675270 C3 -0.1201610000 2 H4_0 H 0.0937942600 1.1838032276 0.7625357694 H 0.1201610000 0 H6_0 H 0.1023405692 0.7847238250 0.7029077230 H 0.1201610000 0 H5_0 H 0.0569802626 1.0034823622 0.6590687694 H 0.1201610000 0 H5_1 H 0.3885120276 0.5201133251 0.7981603730 H 0.1201610000 0 C5_1 C 0.4779068146 0.5329090242 0.7370298318 C3 -0.1201610000 2 C4_1 C 0.4532562713 0.4266361812 0.6839987744 C3 -0.0094750000 2 C6_1 C 0.6162120333 0.6567233586 0.7101795655 C3 -0.1201610000 2 C3_1 C 0.5646272719 0.4406542527 0.6041458440 C3 -0.3694294000 2 H4_1 H 0.3464899467 0.3297027939 0.7020925176 H 0.1201610000 0 C7_1 C 0.7286214598 0.6719626690 0.6320381857 C3 -0.1393062000 2 H6_1 H 0.6357234551 0.7424321352 0.7507923338 H 0.1201610000 0 N1_1 N 0.5225621181 0.3257955589 0.5523661078 N 0.6580224000 2 C2_1 C 0.7094597799 0.5653646950 0.5764312863 C3 0.4659746000 2 H7_1 H 0.8330006659 0.7696195281 0.6131230975 H 0.1201610000 0 O0_1 O 0.3868035449 0.2235373256 0.5779803411 O1 -0.3770620000 2 O1_1 O 0.6229793884 0.3309156404 0.4810371530 O1 -0.3770620000 2 N0_1 N 0.8194794029 0.5769068959 0.4989321007 N -0.5066723000 2 C8_1 C 0.9656394177 0.6812792512 0.4578811934 C3 0.4517458000 2 H0_1 H 0.7796510335 0.4877464681 0.4674793148 H 0.3325750000 0 S0_1 S 1.0755547838 0.8355185829 0.4972159729 S2 -0.0456008000 3 C9_1 C 1.0535678117 0.6736610788 0.3750975072 C3 -0.4854364000 2 C11_1 C 1.2383828434 0.8895242064 0.4056704963 C3 0.0995224000 2 C0_1 C 0.9989716488 0.5587385164 0.3267303156 C2 0.5043514000 1 C10_1 C 1.2067859725 0.7926998318 0.3470456771 C3 -0.1193350000 2 C1_1 C 1.3922921664 1.0212277537 0.4000924461 C4 -0.1639421000 3 N2_1 N 0.9545343325 0.4624690082 0.2871875911 N -0.4826460000 1 H8_1 H 1.2922588331 0.8055131218 0.2850881716 H 0.1201610000 0 H1_1 H 1.5194615773 1.0061336112 0.4166362170 H 0.0677642000 0 H2_1 H 1.4243955749 1.0657039571 0.3344884103 H 0.0677642000 0 H3_1 H 1.3596240901 1.0938481670 0.4435166365 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2005 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.7456514675 _cell_length_b 10.7607897857 _cell_length_c 16.3976357112 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9518232956 0.6415988513 1.1520958630 S2 -0.0456008000 3 C8_0 C 0.9157677979 0.7204887170 1.0616246150 C3 0.4517458000 2 C11_0 C 0.9631912538 0.7773684674 1.2092111067 C3 0.0995224000 2 N0_0 N 0.9051168171 0.6710558752 0.9847198894 N -0.5066723000 2 C9_0 C 0.9119864715 0.8490972450 1.0763298258 C3 -0.4854364000 2 C1_0 C 1.0037373547 0.7718078408 1.2985971279 C4 -0.1639421000 3 C10_0 C 0.9389293045 0.8793275219 1.1604418338 C3 -0.1193350000 2 C2_0 C 0.9061256948 0.5501067516 0.9582124455 C3 0.4659746000 2 H0_0 H 0.9157711910 0.7326565544 0.9361636910 H 0.3325750000 0 C0_0 C 0.8899973258 0.9360607026 1.0127989664 C2 0.5043514000 1 H1_0 H 1.1642942187 0.7722513706 1.3106987060 H 0.0677642000 0 H2_0 H 0.9401951175 0.6883168918 1.3267146762 H 0.0677642000 0 H3_0 H 0.9364496428 0.8521290637 1.3291497484 H 0.0677642000 0 H8_0 H 0.9384384305 0.9741785398 1.1833001068 H 0.1201610000 0 C3_0 C 0.9401690554 0.5222764767 0.8739078667 C3 -0.3694294000 2 C7_0 C 0.8746173019 0.4483371636 1.0109501258 C3 -0.1393062000 2 N2_0 N 0.8722660808 1.0061197175 0.9585638760 N -0.4826460000 1 N1_0 N 0.9563110567 0.6172227686 0.8126235223 N 0.6580224000 2 C4_0 C 0.9580984586 0.3985815839 0.8471849282 C3 -0.0094750000 2 C6_0 C 0.8897126009 0.3272676597 0.9831985970 C3 -0.1201610000 2 H7_0 H 0.8318779782 0.4654163820 1.0739057437 H 0.1201610000 0 O0_0 O 0.9446341628 0.7305914932 0.8333630352 O1 -0.3770620000 2 O1_0 O 0.9796410233 0.5862805865 0.7401338924 O1 -0.3770620000 2 C5_0 C 0.9365237311 0.3012338579 0.9014970230 C3 -0.1201610000 2 H4_0 H 0.9871134266 0.3813809746 0.7828073379 H 0.1201610000 0 H6_0 H 0.8626176305 0.2505481985 1.0251331699 H 0.1201610000 0 H5_0 H 0.9489728821 0.2055772462 0.8806379228 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2006 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2414050351 _cell_length_b 7.9399044828 _cell_length_c 20.8362177837 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.0734854166 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8255163291 0.2986187779 -0.1668064886 S2 -0.0456008000 3 C8_0 C -0.6260371699 0.3776309012 -0.1923976498 C3 0.4517458000 2 C11_0 C -0.7364887727 0.3176725238 -0.0854773153 C3 0.0995224000 2 N0_0 N -0.6306508081 0.4076603296 -0.2577627196 N -0.5066723000 2 C9_0 C -0.4918487932 0.4140496692 -0.1391290414 C3 -0.4854364000 2 C1_0 C -0.8532435298 0.2769328400 -0.0340400487 C4 -0.1639421000 3 C10_0 C -0.5568663099 0.3761510315 -0.0788112476 C3 -0.1193350000 2 C2_0 C -0.4955814427 0.3852006767 -0.2969645907 C3 0.4659746000 2 H0_0 H -0.7545904045 0.4472277165 -0.2839722726 H 0.3325750000 0 C0_0 C -0.3237971508 0.5014785803 -0.1421741575 C2 0.5043514000 1 H1_0 H -0.9027965778 0.1461586576 -0.0368762904 H 0.0677642000 0 H2_0 H -0.9776018478 0.3579432636 -0.0383379364 H 0.0677642000 0 H3_0 H -0.7723476114 0.2974218346 0.0138994457 H 0.0677642000 0 H8_0 H -0.4710263603 0.3937890502 -0.0321111267 H 0.1201610000 0 C3_0 C -0.5302348094 0.4318575984 -0.3640277586 C3 -0.3694294000 2 C7_0 C -0.3215460172 0.3105181270 -0.2747121349 C3 -0.1393062000 2 N2_0 N -0.1863241571 0.5787442416 -0.1429563681 N -0.4826460000 1 N1_0 N -0.6988877638 0.5135577899 -0.3919844558 N 0.6580224000 2 C4_0 C -0.3977500669 0.3979182538 -0.4056589763 C3 -0.0094750000 2 C6_0 C -0.1932657799 0.2785569062 -0.3165109627 C3 -0.1201610000 2 H7_0 H -0.2908630306 0.2728548914 -0.2241892681 H 0.1201610000 0 O0_0 O -0.8288052108 0.5365639570 -0.3578175035 O1 -0.3770620000 2 O1_0 O -0.7155184919 0.5625479147 -0.4492497471 O1 -0.3770620000 2 C5_0 C -0.2307476362 0.3208943788 -0.3825467029 C3 -0.1201610000 2 H4_0 H -0.4298448941 0.4334594699 -0.4563284065 H 0.1201610000 0 H6_0 H -0.0619708933 0.2161355374 -0.2986931431 H 0.1201610000 0 H5_0 H -0.1287737052 0.2936445268 -0.4148326855 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2007 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.5077684955 _cell_length_b 9.7800724503 _cell_length_c 16.4059816183 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9772698636 0.3911310556 1.1641094277 S2 -0.0456008000 3 C8_0 C 0.9069032125 0.4852402152 1.0809469440 C3 0.4517458000 2 C11_0 C 0.9006248240 0.5113485463 1.2334164441 C3 0.0995224000 2 N0_0 N 0.9358883683 0.4518653179 1.0003815968 N -0.5066723000 2 C9_0 C 0.8279538415 0.6068287431 1.1070064093 C3 -0.4854364000 2 C1_0 C 0.9208176086 0.4852377873 1.3225973514 C4 -0.1639421000 3 C10_0 C 0.8260029702 0.6206070869 1.1938040603 C3 -0.1193350000 2 C2_0 C 0.9388314843 0.3246001428 0.9652402635 C3 0.4659746000 2 H0_0 H 0.9652809844 0.5304652830 0.9607926213 H 0.3325750000 0 C0_0 C 0.7504766248 0.6997343343 1.0516308216 C2 0.5043514000 1 H1_0 H 1.0614961442 0.4708862790 1.3392177729 H 0.0677642000 0 H2_0 H 0.8479957774 0.3934029144 1.3422446239 H 0.0677642000 0 H3_0 H 0.8693560792 0.5727262753 1.3571612562 H 0.0677642000 0 H8_0 H 0.7673452249 0.7081032160 1.2247890225 H 0.1201610000 0 C3_0 C 0.9944120523 0.3040574448 0.8826537234 C3 -0.3694294000 2 C7_0 C 0.8885562208 0.2062394616 1.0089056232 C3 -0.1393062000 2 N2_0 N 0.6831873843 0.7737018015 1.0047392769 N -0.4826460000 1 N1_0 N 1.0626159712 0.4132629770 0.8334965251 N 0.6580224000 2 C4_0 C 0.9912005662 0.1733075538 0.8468279606 C3 -0.0094750000 2 C6_0 C 0.8878695189 0.0782003081 0.9730922341 C3 -0.1201610000 2 H7_0 H 0.8455763760 0.2175369414 1.0717959551 H 0.1201610000 0 O0_0 O 1.0389675902 0.5355297442 0.8564428243 O1 -0.3770620000 2 O1_0 O 1.1462434718 0.3849222603 0.7699372996 O1 -0.3770620000 2 C5_0 C 0.9366261716 0.0609296993 0.8911485831 C3 -0.1201610000 2 H4_0 H 1.0307782872 0.1637876617 0.7832709761 H 0.1201610000 0 H6_0 H 0.8444547278 -0.0104497674 1.0080904840 H 0.1201610000 0 H5_0 H 0.9287996812 -0.0388920728 0.8622807991 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2008 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.0278319955 _cell_length_b 8.4411369507 _cell_length_c 19.1811227286 _cell_angle_alpha 90.0000000000 _cell_angle_beta 138.7611755353 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2344853830 0.5292119455 0.1211841739 S2 -0.0456008000 3 C8_0 C -0.1858752484 0.3612572456 0.1309436118 C3 0.4517458000 2 C11_0 C -0.2913238517 0.4235209785 0.1332100646 C3 0.0995224000 2 N0_0 N -0.1290517627 0.3528064430 0.1268166548 N -0.5066723000 2 C9_0 C -0.2137342827 0.2270143841 0.1431451270 C3 -0.4854364000 2 C1_0 C -0.3537568345 0.5070989259 0.1243137120 C4 -0.1639421000 3 C10_0 C -0.2732628308 0.2650620514 0.1446231320 C3 -0.1193350000 2 C2_0 C -0.0934319663 0.4672755119 0.1167714614 C3 0.4659746000 2 H0_0 H -0.1082042088 0.2406958938 0.1308144634 H 0.3325750000 0 C0_0 C -0.1865600834 0.0719741296 0.1510254197 C2 0.5043514000 1 H1_0 H -0.4210313205 0.5040356304 0.0424456673 H 0.0677642000 0 H2_0 H -0.3363011573 0.6319126895 0.1478799690 H 0.0677642000 0 H3_0 H -0.3552049636 0.4497402478 0.1743595955 H 0.0677642000 0 H8_0 H -0.3021927230 0.1760911949 0.1526086209 H 0.1201610000 0 C3_0 C -0.0404246880 0.4225312708 0.1058582701 C3 -0.3694294000 2 C7_0 C -0.1052055579 0.6310929505 0.1173732106 C3 -0.1393062000 2 N2_0 N -0.1649191415 -0.0571687752 0.1561910100 N -0.4826460000 1 N1_0 N -0.0233275092 0.2606497246 0.1034714443 N 0.6580224000 2 C4_0 C -0.0020325453 0.5379314572 0.0971994967 C3 -0.0094750000 2 C6_0 C -0.0661440984 0.7426816085 0.1097866701 C3 -0.1201610000 2 H7_0 H -0.1428947087 0.6747081579 0.1275471966 H 0.1201610000 0 O0_0 O 0.0144268361 0.2294698445 0.0814602404 O1 -0.3770620000 2 O1_0 O -0.0468704560 0.1517926361 0.1238244559 O1 -0.3770620000 2 C5_0 C -0.0142315282 0.6971102359 0.0994225869 C3 -0.1201610000 2 H4_0 H 0.0382620878 0.4968267421 0.0903280570 H 0.1201610000 0 H6_0 H -0.0747716970 0.8677446288 0.1141851089 H 0.1201610000 0 H5_0 H 0.0168368281 0.7857935497 0.0944732718 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2009 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5877439113 _cell_length_b 13.8391934754 _cell_length_c 8.3190549587 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.9560598097 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3571423862 0.3673823739 -0.0182431742 S2 -0.0456008000 3 C8_0 C -0.3209358105 0.3706036567 -0.2320060434 C3 0.4517458000 2 C11_0 C -0.5232085827 0.3663049042 -0.0062445044 C3 0.0995224000 2 N0_0 N -0.1981053600 0.3605909925 -0.3312262068 N -0.5066723000 2 C9_0 C -0.4347498424 0.3723949470 -0.2901043116 C3 -0.4854364000 2 C1_0 C -0.6191187991 0.3620241194 0.1550448845 C4 -0.1639421000 3 C10_0 C -0.5489496635 0.3692175997 -0.1602326978 C3 -0.1193350000 2 C2_0 C -0.0854812500 0.4038083728 -0.3145845983 C3 0.4659746000 2 H0_0 H -0.1838074301 0.3110289352 -0.4260951796 H 0.3325750000 0 C0_0 C -0.4333782745 0.3787923285 -0.4597587880 C2 0.5043514000 1 H1_0 H -0.6264149953 0.4314363791 0.2206392278 H 0.0677642000 0 H2_0 H -0.5927697894 0.3080780336 0.2381855222 H 0.0677642000 0 H3_0 H -0.7141752071 0.3425350507 0.1328671262 H 0.0677642000 0 H8_0 H -0.6469145780 0.3690091341 -0.1805058286 H 0.1201610000 0 C3_0 C 0.0381162238 0.3695495326 -0.4029637595 C3 -0.3694294000 2 C7_0 C -0.0860989131 0.4847626459 -0.2110715778 C3 -0.1393062000 2 N2_0 N -0.4295190111 0.3852317267 -0.6010694307 N -0.4826460000 1 N1_0 N 0.0507035694 0.2857531187 -0.5060419274 N 0.6580224000 2 C4_0 C 0.1531048139 0.4152649278 -0.3862022124 C3 -0.0094750000 2 C6_0 C 0.0278140118 0.5296959028 -0.1981115532 C3 -0.1201610000 2 H7_0 H -0.1787990534 0.5126119917 -0.1428461585 H 0.1201610000 0 O0_0 O -0.0494625450 0.2513728138 -0.5451944181 O1 -0.3770620000 2 O1_0 O 0.1592903308 0.2474185215 -0.5544945853 O1 -0.3770620000 2 C5_0 C 0.1487563807 0.4950751555 -0.2855646220 C3 -0.1201610000 2 H4_0 H 0.2446569909 0.3861294248 -0.4559046539 H 0.1201610000 0 H6_0 H 0.0232072672 0.5928570908 -0.1186076270 H 0.1201610000 0 H5_0 H 0.2380011416 0.5313704095 -0.2761449462 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2010 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.3495809247 _cell_length_b 12.8024925663 _cell_length_c 21.8924344506 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.9850383371 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5128879844 0.9531951172 -0.1336479971 S2 -0.0456008000 3 C8_0 C -0.7027934495 0.8467112772 -0.1090223282 C3 0.4517458000 2 C11_0 C -0.5054820306 0.9019250717 -0.2063487684 C3 0.0995224000 2 N0_0 N -0.7720636572 0.8412175858 -0.0489724568 N -0.5066723000 2 C9_0 C -0.7603589907 0.7732785412 -0.1564397187 C3 -0.4854364000 2 C1_0 C -0.3651966354 0.9634495681 -0.2535064730 C4 -0.1639421000 3 C10_0 C -0.6439888824 0.8052465654 -0.2114886236 C3 -0.1193350000 2 C2_0 C -0.6574143055 0.7670786944 -0.0065824398 C3 0.4659746000 2 H0_0 H -0.8873958806 0.9019114886 -0.0316132916 H 0.3325750000 0 C0_0 C -0.9210630748 0.6788336981 -0.1502787734 C2 0.5043514000 1 H1_0 H -0.1965090738 1.0206924234 -0.2317988991 H 0.0677642000 0 H2_0 H -0.5432520307 1.0058738677 -0.2846378573 H 0.0677642000 0 H3_0 H -0.2419163277 0.9111264250 -0.2815498957 H 0.0677642000 0 H8_0 H -0.6658725565 0.7574612917 -0.2530244623 H 0.1201610000 0 C3_0 C -0.7284310765 0.7659057909 0.0552799215 C3 -0.3694294000 2 C7_0 C -0.4562249342 0.6878882780 -0.0224203125 C3 -0.1393062000 2 N2_0 N -1.0554402276 0.6009545595 -0.1446480051 N -0.4826460000 1 N1_0 N -0.9192946023 0.8436306504 0.0782334995 N 0.6580224000 2 C4_0 C -0.6109470887 0.6868362672 0.0968402850 C3 -0.0094750000 2 C6_0 C -0.3397228481 0.6123394243 0.0194251383 C3 -0.1201610000 2 H7_0 H -0.3886721434 0.6873737146 -0.0683857568 H 0.1201610000 0 O0_0 O -0.9650773350 0.8403453051 0.1331969071 O1 -0.3770620000 2 O1_0 O -1.0357353018 0.9148812888 0.0420434765 O1 -0.3770620000 2 C5_0 C -0.4193587898 0.6097936966 0.0795118251 C3 -0.1201610000 2 H4_0 H -0.6791596312 0.6887142104 0.1427160184 H 0.1201610000 0 H6_0 H -0.1829425070 0.5537533223 0.0050665898 H 0.1201610000 0 H5_0 H -0.3294561326 0.5483252903 0.1114013222 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2011 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 6_1' _symmetry_Int_Tables_number 169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 -x,-y,z+1/2 5 y,-x+y,z+5/6 6 x-y,x,z+1/6 _cell_length_a 8.3191972352 _cell_length_b 8.3191972352 _cell_length_c 29.4676470949 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1344209412 0.0669119940 -0.4355348025 S2 -0.0456008000 3 C8_0 C 0.0600414356 0.2679743414 -0.4180193602 C3 0.4517458000 2 C11_0 C -0.1399381639 0.1577778549 -0.4877993125 C3 0.0995224000 2 N0_0 N 0.1380836182 0.2688043113 -0.3762628326 N -0.5066723000 2 C9_0 C 0.1168656176 0.4036759065 -0.4517575093 C3 -0.4854364000 2 C1_0 C -0.2831850472 0.0413377905 -0.5220285886 C4 -0.1639421000 3 C10_0 C 0.0000058187 0.3388489766 -0.4910628226 C3 -0.1193350000 2 C2_0 C 0.1741559334 0.3883816401 -0.3406558851 C3 0.4659746000 2 H0_0 H 0.1545710284 0.1575521912 -0.3680474260 H 0.3325750000 0 C0_0 C 0.2787407627 0.5798320368 -0.4494107580 C2 0.5043514000 1 H1_0 H -0.4220914895 -0.0313997081 -0.5068307982 H 0.0677642000 0 H2_0 H -0.2558603529 -0.0654632803 -0.5360191310 H 0.0677642000 0 H3_0 H -0.2821159008 0.1280169744 -0.5501351566 H 0.0677642000 0 H8_0 H 0.0208711123 0.4243055845 -0.5208245680 H 0.1201610000 0 C3_0 C 0.2314153453 0.3561888471 -0.2973691212 C3 -0.3694294000 2 C7_0 C 0.1516927891 0.5454573501 -0.3442934388 C3 -0.1393062000 2 N2_0 N 0.4134828466 0.7256030518 -0.4481325244 N -0.4826460000 1 N1_0 N 0.2456580328 0.1945554308 -0.2880534293 N 0.6580224000 2 C4_0 C 0.2698482995 0.4804492693 -0.2611089035 C3 -0.0094750000 2 C6_0 C 0.1913617606 0.6665691309 -0.3083324147 C3 -0.1201610000 2 H7_0 H 0.1037807090 0.5725905230 -0.3762034376 H 0.1201610000 0 O0_0 O 0.2398716260 0.0931158564 -0.3207212714 O1 -0.3770620000 2 O1_0 O 0.2613483318 0.1559074061 -0.2479932811 O1 -0.3770620000 2 C5_0 C 0.2534815774 0.6362264151 -0.2665341385 C3 -0.1201610000 2 H4_0 H 0.3119463991 0.4481209857 -0.2290494055 H 0.1201610000 0 H6_0 H 0.1758814084 0.7882744985 -0.3127236342 H 0.1201610000 0 H5_0 H 0.2878476192 0.7342495334 -0.2387354382 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2012 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.1177324406 _cell_length_b 4.3566158036 _cell_length_c 17.6107289191 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.6285229219 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2566414219 1.0471863902 1.0011777920 S2 -0.0456008000 3 C8_0 C -1.2660556097 0.8425789456 0.9225241440 C3 0.4517458000 2 C11_0 C -1.3678548130 1.0775195479 1.0722306452 C3 0.0995224000 2 N0_0 N -1.1935222076 0.7424400758 0.8448681148 N -0.5066723000 2 C9_0 C -1.3531515456 0.8013407098 0.9510926537 C3 -0.4854364000 2 C1_0 C -1.4069071454 1.2371559833 1.1599090201 C4 -0.1639421000 3 C10_0 C -1.4101583527 0.9373844664 1.0360071595 C3 -0.1193350000 2 C2_0 C -1.1731655613 0.8127227986 0.7600190850 C3 0.4659746000 2 H0_0 H -1.1455622514 0.6253236078 0.8472498673 H 0.3325750000 0 C0_0 C -1.3810743773 0.6354872542 0.9016921741 C2 0.5043514000 1 H1_0 H -1.3801832541 1.4689110064 1.1531322325 H 0.0677642000 0 H2_0 H -1.3970814246 1.1117537724 1.2082063558 H 0.0677642000 0 H3_0 H -1.4766529067 1.2610840539 1.1877126566 H 0.0677642000 0 H8_0 H -1.4802022340 0.9219099991 1.0698557324 H 0.1201610000 0 C3_0 C -1.0975766253 0.6947645785 0.6834520927 C3 -0.3694294000 2 C7_0 C -1.2251545981 1.0142691910 0.7448019442 C3 -0.1393062000 2 N2_0 N -1.4037172484 0.4986755211 0.8601571281 N -0.4826460000 1 N1_0 N -1.0397250197 0.4854614137 0.6902230901 N 0.6580224000 2 C4_0 C -1.0774235345 0.7755461324 0.5975714002 C3 -0.0094750000 2 C6_0 C -1.2040915526 1.0904585958 0.6596075159 C3 -0.1201610000 2 H7_0 H -1.2819643444 1.1166311512 0.8012863288 H 0.1201610000 0 O0_0 O -1.0599456889 0.3869569711 0.7657372988 O1 -0.3770620000 2 O1_0 O -0.9718775884 0.4054447569 0.6211606209 O1 -0.3770620000 2 C5_0 C -1.1303165184 0.9692871715 0.5847091658 C3 -0.1201610000 2 H4_0 H -1.0188590009 0.6811432724 0.5416112613 H 0.1201610000 0 H6_0 H -1.2452875621 1.2530516299 0.6516948087 H 0.1201610000 0 H5_0 H -1.1141563883 1.0274698681 0.5176276265 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2013 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1856581515 _cell_length_b 8.3575890438 _cell_length_c 10.5614921451 _cell_angle_alpha 89.7992825299 _cell_angle_beta 74.8281549669 _cell_angle_gamma 100.0468973207 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0136403193 0.6708822441 0.6804604525 S2 -0.0456008000 3 C8_0 C -0.0348910477 0.8612082074 0.7250473813 C3 0.4517458000 2 C11_0 C 0.2102387760 0.7497853237 0.5488129344 C3 0.0995224000 2 N0_0 N -0.1691923273 0.8872962155 0.8398833253 N -0.5066723000 2 C9_0 C 0.1006770536 0.9815306625 0.6413794819 C3 -0.4854364000 2 C1_0 C 0.3180699700 0.6378583865 0.4605706593 C4 -0.1639421000 3 C10_0 C 0.2387605678 0.9163392683 0.5410047989 C3 -0.1193350000 2 C2_0 C -0.3520446441 0.7961139014 0.8923343338 C3 0.4659746000 2 H0_0 H -0.1213266010 0.9663069934 0.9042067370 H 0.3325750000 0 C0_0 C 0.1056149286 1.1491763730 0.6603899459 C2 0.5043514000 1 H1_0 H 0.2379669385 0.5896237303 0.3892079439 H 0.0677642000 0 H2_0 H 0.3354289345 0.5330058410 0.5164323749 H 0.0677642000 0 H3_0 H 0.4626752468 0.7031983323 0.4054207276 H 0.0677642000 0 H8_0 H 0.3529926249 0.9907572912 0.4646270424 H 0.1201610000 0 C3_0 C -0.4580646930 0.8077240130 1.0261185622 C3 -0.3694294000 2 C7_0 C -0.4466745769 0.6887150196 0.8158123877 C3 -0.1393062000 2 N2_0 N 0.1121389151 1.2881547348 0.6777993410 N -0.4826460000 1 N1_0 N -0.3792575994 0.9131058375 1.1136667635 N 0.6580224000 2 C4_0 C -0.6456356951 0.7132792992 1.0780502713 C3 -0.0094750000 2 C6_0 C -0.6300223125 0.5953874342 0.8688447256 C3 -0.1201610000 2 H7_0 H -0.3728830460 0.6819793283 0.7124039662 H 0.1201610000 0 O0_0 O -0.2115253735 1.0012715686 1.0711457773 O1 -0.3770620000 2 O1_0 O -0.4774246004 0.9157298237 1.2295023480 O1 -0.3770620000 2 C5_0 C -0.7306181900 0.6065608236 1.0011713158 C3 -0.1201610000 2 H4_0 H -0.7211149750 0.7273391841 1.1798514014 H 0.1201610000 0 H6_0 H -0.6976334101 0.5135370747 0.8065383667 H 0.1201610000 0 H5_0 H -0.8749604023 0.5331419432 1.0433466259 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2014 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.8020484596 _cell_length_b 6.9192254988 _cell_length_c 22.1430895742 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6957550159 0.3328860670 0.6452191550 S2 -0.0456008000 3 C8_0 C -0.5881040399 0.3552961157 0.6557923675 C3 0.4517458000 2 C11_0 C -0.6867491337 0.3347819320 0.5669639966 C3 0.0995224000 2 N0_0 N -0.5469450550 0.3642793397 0.7103045415 N -0.5066723000 2 C9_0 C -0.5462675243 0.3608911756 0.5998274798 C3 -0.4854364000 2 C1_0 C -0.7637243017 0.3292489160 0.5279499793 C4 -0.1639421000 3 C10_0 C -0.6035947945 0.3494521076 0.5500121997 C3 -0.1193350000 2 C2_0 C -0.5775606637 0.3760606302 0.7682965179 C3 0.4659746000 2 H0_0 H -0.4813895453 0.3628319007 0.7095721834 H 0.3325750000 0 C0_0 C -0.4579430158 0.3807682352 0.5942101427 C2 0.5043514000 1 H1_0 H -0.8072927561 0.4479951024 0.5389752911 H 0.0677642000 0 H2_0 H -0.7999289229 0.1949926723 0.5332749111 H 0.0677642000 0 H3_0 H -0.7450017696 0.3426027139 0.4804525785 H 0.0677642000 0 H8_0 H -0.5836755912 0.3581237728 0.5030668981 H 0.1201610000 0 C3_0 C -0.5203729729 0.3719160961 0.8185799594 C3 -0.3694294000 2 C7_0 C -0.6645408250 0.3929527547 0.7821303477 C3 -0.1393062000 2 N2_0 N -0.3844814947 0.3986174041 0.5894671073 N -0.4826460000 1 N1_0 N -0.4304781422 0.3549866834 0.8116787374 N 0.6580224000 2 C4_0 C -0.5505393144 0.3845287976 0.8781926475 C3 -0.0094750000 2 C6_0 C -0.6929638012 0.4054182116 0.8411592939 C3 -0.1201610000 2 H7_0 H -0.7113963063 0.4001507545 0.7462908061 H 0.1201610000 0 O0_0 O -0.3980161770 0.3619920871 0.7593161375 O1 -0.3770620000 2 O1_0 O -0.3859733489 0.3338770151 0.8576188123 O1 -0.3770620000 2 C5_0 C -0.6359498981 0.4015326798 0.8896870100 C3 -0.1201610000 2 H4_0 H -0.5039575360 0.3815171375 0.9143368958 H 0.1201610000 0 H6_0 H -0.7605809235 0.4189950138 0.8499490898 H 0.1201610000 0 H5_0 H -0.6588115933 0.4137072579 0.9358469209 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2015 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.5428195231 _cell_length_b 16.6104879023 _cell_length_c 22.8821557742 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7719603625 0.1543211974 0.0626192728 S2 -0.0456008000 3 C8_0 C 0.7582611886 0.0642954199 0.0256963168 C3 0.4517458000 2 C11_0 C 0.7632779840 0.1079508616 0.1305148780 C3 0.0995224000 2 N0_0 N 0.7582720303 0.0528446598 -0.0336094807 N -0.5066723000 2 C9_0 C 0.7473140523 -0.0001691354 0.0655054620 C3 -0.4854364000 2 C1_0 C 0.7756593029 0.1582691406 0.1843514381 C4 -0.1639421000 3 C10_0 C 0.7499722733 0.0260362151 0.1249740784 C3 -0.1193350000 2 C2_0 C 0.7638216397 0.1054687805 -0.0795833534 C3 0.4659746000 2 H0_0 H 0.7524854567 -0.0063448971 -0.0481990750 H 0.3325750000 0 C0_0 C 0.7367155883 -0.0805604285 0.0461271512 C2 0.5043514000 1 H1_0 H 0.9332514952 0.1788452812 0.1920633963 H 0.0677642000 0 H2_0 H 0.7273622477 0.1230738365 0.2224286077 H 0.0677642000 0 H3_0 H 0.6783117348 0.2120081672 0.1808562738 H 0.0677642000 0 H8_0 H 0.7420990563 -0.0147182181 0.1621565437 H 0.1201610000 0 C3_0 C 0.7622672169 0.0751513602 -0.1384028754 C3 -0.3694294000 2 C7_0 C 0.7712310518 0.1900378602 -0.0727463201 C3 -0.1393062000 2 N2_0 N 0.7291664336 -0.1461123768 0.0272875915 N -0.4826460000 1 N1_0 N 0.7512817275 -0.0090703753 -0.1516758751 N 0.6580224000 2 C4_0 C 0.7714862337 0.1280359821 -0.1864238644 C3 -0.0094750000 2 C6_0 C 0.7796917499 0.2408729989 -0.1205095881 C3 -0.1201610000 2 H7_0 H 0.7703057807 0.2172747068 -0.0295274824 H 0.1201610000 0 O0_0 O 0.7464723301 -0.0596391746 -0.1102038028 O1 -0.3770620000 2 O1_0 O 0.7466925057 -0.0312926902 -0.2037334334 O1 -0.3770620000 2 C5_0 C 0.7810403458 0.2101602098 -0.1778450307 C3 -0.1201610000 2 H4_0 H 0.7708356105 0.1017184955 -0.2299448636 H 0.1201610000 0 H6_0 H 0.7848512557 0.3057195270 -0.1133270362 H 0.1201610000 0 H5_0 H 0.7889682723 0.2508582837 -0.2150752478 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2016 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.3148999593 _cell_length_b 3.8696875801 _cell_length_c 14.6462410626 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.7083502470 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3385596495 1.0526654961 0.8685512487 S2 -0.0456008000 3 C8_0 C 0.3488605547 0.8832052614 0.9708439668 C3 0.4517458000 2 C11_0 C 0.2981597906 1.0339208122 0.9033002750 C3 0.0995224000 2 N0_0 N 0.3788106178 0.8134871897 0.9946252601 N -0.5066723000 2 C9_0 C 0.3215424993 0.8116733660 1.0296286175 C3 -0.4854364000 2 C1_0 C 0.2741431723 1.1445401583 0.8408295160 C4 -0.1639421000 3 C10_0 C 0.2931188210 0.9034931847 0.9902750980 C3 -0.1193350000 2 C2_0 C 0.4083306278 0.8666615988 0.9502114592 C3 0.4659746000 2 H0_0 H 0.3804377171 0.7006472391 1.0583931439 H 0.3325750000 0 C0_0 C 0.3223937187 0.6529968658 1.1158350210 C2 0.5043514000 1 H1_0 H 0.2771343391 1.4166531753 0.8208880770 H 0.0677642000 0 H2_0 H 0.2501810399 1.1090707984 0.8750986474 H 0.0677642000 0 H3_0 H 0.2761654393 0.9936144360 0.7769469707 H 0.0677642000 0 H8_0 H 0.2696868717 0.8729639608 1.0264773829 H 0.1201610000 0 C3_0 C 0.4360681990 0.7602544471 0.9925336389 C3 -0.3694294000 2 C7_0 C 0.4134731970 1.0246489054 0.8630796865 C3 -0.1393062000 2 N2_0 N 0.3230949346 0.5129912640 1.1865714473 N -0.4826460000 1 N1_0 N 0.4344785517 0.5917771659 1.0799482286 N 0.6580224000 2 C4_0 C 0.4665435873 0.8147787631 0.9483729698 C3 -0.0094750000 2 C6_0 C 0.4437615520 1.0772307620 0.8211391251 C3 -0.1201610000 2 H7_0 H 0.3934655572 1.1105639228 0.8274229510 H 0.1201610000 0 O0_0 O 0.4076848980 0.5403263321 1.1241087064 O1 -0.3770620000 2 O1_0 O 0.4595386021 0.4973669745 1.1115929866 O1 -0.3770620000 2 C5_0 C 0.4706306447 0.9729795173 0.8637568993 C3 -0.1201610000 2 H4_0 H 0.4868001578 0.7291775619 0.9827853032 H 0.1201610000 0 H6_0 H 0.4465029677 1.2063984324 0.7547660269 H 0.1201610000 0 H5_0 H 0.4945125421 1.0162575552 0.8315667927 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2017 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 43.4460857313 _cell_length_b 10.7085650860 _cell_length_c 10.4741194881 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3518721397 -0.7763490402 0.6788147977 S2 -0.0456008000 3 C8_0 C 0.3619407390 -0.7088689661 0.8226358026 C3 0.4517458000 2 C11_0 C 0.3127343003 -0.7680517575 0.7116954465 C3 0.0995224000 2 N0_0 N 0.3910408998 -0.6852493805 0.8667965107 N -0.5066723000 2 C9_0 C 0.3353574208 -0.6805167906 0.8934056965 C3 -0.4854364000 2 C1_0 C 0.2901235407 -0.8220530825 0.6203828536 C4 -0.1639421000 3 C10_0 C 0.3076912671 -0.7142506871 0.8282351466 C3 -0.1193350000 2 C2_0 C 0.4195124027 -0.7073633121 0.8152890932 C3 0.4659746000 2 H0_0 H 0.3928591146 -0.6434591552 0.9559624850 H 0.3325750000 0 C0_0 C 0.3362424451 -0.6323615335 1.0184140837 C2 0.5043514000 1 H1_0 H 0.2967556596 -0.9176317313 0.5939309330 H 0.0677642000 0 H2_0 H 0.2883259821 -0.7683552231 0.5314335899 H 0.0677642000 0 H3_0 H 0.2673393897 -0.8257508242 0.6652057729 H 0.0677642000 0 H8_0 H 0.2849061655 -0.7023687192 0.8696859875 H 0.1201610000 0 C3_0 C 0.4465921572 -0.6681877109 0.8826355807 C3 -0.3694294000 2 C7_0 C 0.4241312163 -0.7667721230 0.6963226936 C3 -0.1393062000 2 N2_0 N 0.3369178324 -0.5957497982 1.1238660607 N -0.4826460000 1 N1_0 N 0.4454341901 -0.6103819368 1.0062447755 N 0.6580224000 2 C4_0 C 0.4760724246 -0.6869721237 0.8305458887 C3 -0.0094750000 2 C6_0 C 0.4533420802 -0.7853607738 0.6475457550 C3 -0.1201610000 2 H7_0 H 0.4047775430 -0.7996596733 0.6398583757 H 0.1201610000 0 O0_0 O 0.4699636225 -0.5746888666 1.0564779759 O1 -0.3770620000 2 O1_0 O 0.4198256304 -0.5975895965 1.0624529850 O1 -0.3770620000 2 C5_0 C 0.4796540961 -0.7453881917 0.7139957203 C3 -0.1201610000 2 H4_0 H 0.4956999401 -0.6547649069 0.8860432216 H 0.1201610000 0 H6_0 H 0.4554907148 -0.8324966317 0.5559469931 H 0.1201610000 0 H5_0 H 0.5024705475 -0.7630760615 0.6749915458 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2018 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1058131687 _cell_length_b 12.8143542135 _cell_length_c 14.2709853701 _cell_angle_alpha 90.0000000000 _cell_angle_beta 124.1031875038 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1260395842 0.5504032184 0.2412720987 S2 -0.0456008000 3 C8_0 C 0.3475188651 0.5047330186 0.2662924881 C3 0.4517458000 2 C11_0 C -0.0162260711 0.4642632135 0.1297719710 C3 0.0995224000 2 N0_0 N 0.5348485285 0.5423387141 0.3439685605 N -0.5066723000 2 C9_0 C 0.3103372452 0.4236079654 0.1905578567 C3 -0.4854364000 2 C1_0 C -0.2375580656 0.4635833547 0.0677168899 C4 -0.1639421000 3 C10_0 C 0.1027628267 0.4025505832 0.1130996267 C3 -0.1193350000 2 C2_0 C 0.6057028444 0.6061943625 0.4357597330 C3 0.4659746000 2 H0_0 H 0.6471159222 0.5210998216 0.3336245730 H 0.3325750000 0 C0_0 C 0.4663556282 0.3672958838 0.1979525527 C2 0.5043514000 1 H1_0 H -0.2856724467 0.4293121922 0.1193697316 H 0.0677642000 0 H2_0 H -0.3008301493 0.4160893911 -0.0090932955 H 0.0677642000 0 H3_0 H -0.3006777698 0.5425388605 0.0424243088 H 0.0677642000 0 H8_0 H 0.0439084443 0.3429328880 0.0476864871 H 0.1201610000 0 C3_0 C 0.8072041023 0.6434374535 0.4963055982 C3 -0.3694294000 2 C7_0 C 0.4891388697 0.6385407720 0.4757307830 C3 -0.1393062000 2 N2_0 N 0.6004408842 0.3207881101 0.2085667445 N -0.4826460000 1 N1_0 N 0.9366939391 0.6221060461 0.4601236436 N 0.6580224000 2 C4_0 C 0.8853469274 0.7057123502 0.5936411295 C3 -0.0094750000 2 C6_0 C 0.5673585423 0.7017757032 0.5699758520 C3 -0.1201610000 2 H7_0 H 0.3355637911 0.6126393266 0.4337756449 H 0.1201610000 0 O0_0 O 0.8811612031 0.5584875751 0.3791968114 O1 -0.3770620000 2 O1_0 O 1.1010735627 0.6672960188 0.5072603915 O1 -0.3770620000 2 C5_0 C 0.7668636399 0.7351617210 0.6304781971 C3 -0.1201610000 2 H4_0 H 1.0416831712 0.7279548383 0.6396427812 H 0.1201610000 0 H6_0 H 0.4712116898 0.7238812652 0.5976387580 H 0.1201610000 0 H5_0 H 0.8289018911 0.7821858363 0.7067732085 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2019 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 10.9897712766 _cell_length_b 12.1785190238 _cell_length_c 17.9533904197 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4249097349 0.6806866081 0.6190307425 S2 -0.0456008000 3 C8_0 C 0.5258482810 0.7794547624 0.6488673322 C3 0.4517458000 2 C11_0 C 0.5095117530 0.5743348158 0.6566267633 C3 0.0995224000 2 N0_0 N 0.5006113911 0.8899269074 0.6372014304 N -0.5066723000 2 C9_0 C 0.6222669551 0.7308650183 0.6873461453 C3 -0.4854364000 2 C1_0 C 0.4685072515 0.4581065948 0.6492729286 C4 -0.1639421000 3 C10_0 C 0.6124537170 0.6138836697 0.6905879508 C3 -0.1193350000 2 C2_0 C 0.5720229101 0.9627471869 0.5989841793 C3 0.4659746000 2 H0_0 H 0.4170345188 0.9195075985 0.6534870264 H 0.3325750000 0 C0_0 C 0.7149371239 0.7924645850 0.7222061785 C2 0.5043514000 1 H1_0 H 0.5238061157 0.4054821974 0.6854499200 H 0.0677642000 0 H2_0 H 0.4790306246 0.4273197313 0.5919489448 H 0.0677642000 0 H3_0 H 0.3723631340 0.4480342492 0.6642601573 H 0.0677642000 0 H8_0 H 0.6783105554 0.5614111953 0.7184058193 H 0.1201610000 0 C3_0 C 0.5369271544 1.0745823941 0.5873443515 C3 -0.3694294000 2 C7_0 C 0.6842133650 0.9298401938 0.5671656951 C3 -0.1393062000 2 N2_0 N 0.7904793547 0.8450146891 0.7511162065 N -0.4826460000 1 N1_0 N 0.4203037491 1.1162542440 0.6098936239 N 0.6580224000 2 C4_0 C 0.6135010536 1.1478292004 0.5488497996 C3 -0.0094750000 2 C6_0 C 0.7566956369 1.0027047785 0.5283846822 C3 -0.1201610000 2 H7_0 H 0.7117930713 0.8444666753 0.5729351369 H 0.1201610000 0 O0_0 O 0.3462369333 1.0523959451 0.6415372247 O1 -0.3770620000 2 O1_0 O 0.3942594613 1.2139895442 0.5965242242 O1 -0.3770620000 2 C5_0 C 0.7229392251 1.1133213131 0.5193620637 C3 -0.1201610000 2 H4_0 H 0.5813928539 1.2317033787 0.5419865631 H 0.1201610000 0 H6_0 H 0.8413001558 0.9729157876 0.5039477438 H 0.1201610000 0 H5_0 H 0.7806007027 1.1700477989 0.4884315204 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2020 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 3_1 2 1' _symmetry_Int_Tables_number 152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 y,x,-z 5 x-y,-y,-z+2/3 6 -x,-x+y,-z+1/3 _cell_length_a 8.2217650450 _cell_length_b 8.2217650450 _cell_length_c 30.7058774934 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1358844181 0.3035878732 -0.1982768815 S2 -0.0456008000 3 C8_0 C 0.0471294358 0.5290605645 -0.1889042537 C3 0.4517458000 2 C11_0 C -0.0670456802 0.3045063449 -0.2516737078 C3 0.0995224000 2 N0_0 N 0.0689272500 0.6309272621 -0.1512114982 N -0.5066723000 2 C9_0 C 0.1567918787 0.6012474438 -0.2262410699 C3 -0.4854364000 2 C1_0 C -0.1754144170 0.1386265017 -0.2804401404 C4 -0.1639421000 3 C10_0 C 0.0894274730 0.4721550417 -0.2618719850 C3 -0.1193350000 2 C2_0 C 0.0856342392 0.5828675239 -0.1094658609 C3 0.4659746000 2 H0_0 H 0.0878923190 0.7642609818 -0.1537602137 H 0.3325750000 0 C0_0 C 0.3196612754 0.7805410009 -0.2269337647 C2 0.5043514000 1 H1_0 H -0.3075405074 0.1292784673 -0.2909585738 H 0.0677642000 0 H2_0 H -0.2125508831 0.0067110080 -0.2637327059 H 0.0677642000 0 H3_0 H -0.0923636059 0.1489322468 -0.3092816825 H 0.0677642000 0 H8_0 H 0.1570303265 0.5026765174 -0.2936499719 H 0.1201610000 0 C3_0 C 0.1115649484 0.7048355650 -0.0736879049 C3 -0.3694294000 2 C7_0 C 0.0844025251 0.4139375875 -0.0998565690 C3 -0.1393062000 2 N2_0 N 0.4553644918 0.9286085949 -0.2266145863 N -0.4826460000 1 N1_0 N 0.1117304798 0.8781345975 -0.0789379067 N 0.6580224000 2 C4_0 C 0.1383898153 0.6584307715 -0.0311823315 C3 -0.0094750000 2 C6_0 C 0.1097942228 0.3701895729 -0.0578621315 C3 -0.1201610000 2 H7_0 H 0.0663375068 0.3183113689 -0.1263653552 H 0.1201610000 0 O0_0 O 0.0917112771 0.9292062161 -0.1164270617 O1 -0.3770620000 2 O1_0 O 0.1300308538 0.9748425014 -0.0459620702 O1 -0.3770620000 2 C5_0 C 0.1369526323 0.4926240750 -0.0230360196 C3 -0.1201610000 2 H4_0 H 0.1602394402 0.7574540353 -0.0052825077 H 0.1201610000 0 H6_0 H 0.1109775986 0.2398758039 -0.0520744101 H 0.1201610000 0 H5_0 H 0.1547465496 0.4555569534 0.0099587018 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2021 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.1314600845 _cell_length_b 7.2294110994 _cell_length_c 17.2314800218 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.0149919201 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2402788683 0.1397891343 0.1615997865 S2 -0.0456008000 3 C8_0 C -0.1451378596 0.1951212742 0.0625142254 C3 0.4517458000 2 C11_0 C -0.3845251186 0.0716552295 0.1341756672 C3 0.0995224000 2 N0_0 N -0.0111290819 0.2575264328 0.0351330120 N -0.5066723000 2 C9_0 C -0.2251691480 0.1639752127 0.0101768569 C3 -0.4854364000 2 C1_0 C -0.5080922000 -0.0120067975 0.1952500207 C4 -0.1639421000 3 C10_0 C -0.3603847165 0.0953564940 0.0522591103 C3 -0.1193350000 2 C2_0 C 0.0852750792 0.2903552962 0.0746867783 C3 0.4659746000 2 H0_0 H 0.0313801946 0.2765061823 -0.0273321212 H 0.3325750000 0 C0_0 C -0.1746994766 0.1925654734 -0.0748031466 C2 0.5043514000 1 H1_0 H -0.5395315114 0.0602508774 0.2541945530 H 0.0677642000 0 H2_0 H -0.4869573264 -0.1570536120 0.2067509590 H 0.0677642000 0 H3_0 H -0.5968532139 -0.0119015985 0.1714657864 H 0.0677642000 0 H8_0 H -0.4365420522 0.0643001179 0.0215541218 H 0.1201610000 0 C3_0 C 0.2250023394 0.3387866670 0.0287037934 C3 -0.3694294000 2 C7_0 C 0.0550636098 0.2775169266 0.1601163416 C3 -0.1393062000 2 N2_0 N -0.1317610324 0.2147936355 -0.1454945208 N -0.4826460000 1 N1_0 N 0.2696017461 0.3611725118 -0.0582296701 N 0.6580224000 2 C4_0 C 0.3260615727 0.3660942078 0.0680380405 C3 -0.0094750000 2 C6_0 C 0.1563397715 0.3045990824 0.1974718279 C3 -0.1201610000 2 H7_0 H -0.0492835293 0.2472601749 0.1993141085 H 0.1201610000 0 O0_0 O 0.1837530981 0.3351019558 -0.0974986127 O1 -0.3770620000 2 O1_0 O 0.3921527454 0.4062292415 -0.0939449998 O1 -0.3770620000 2 C5_0 C 0.2931430386 0.3484044839 0.1515202629 C3 -0.1201610000 2 H4_0 H 0.4307442165 0.4010926577 0.0310187166 H 0.1201610000 0 H6_0 H 0.1272798476 0.2913891133 0.2635994356 H 0.1201610000 0 H5_0 H 0.3731836255 0.3700176734 0.1805919020 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2022 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.1574240624 _cell_length_b 13.9900378595 _cell_length_c 21.3781362655 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0099016431 0.9030919236 0.4270417634 S2 -0.0456008000 3 C8_0 C 1.2118810454 0.8977517013 0.4511412401 C3 0.4517458000 2 C11_0 C 1.0620229951 0.9476771546 0.3537967726 C3 0.0995224000 2 N0_0 N 1.2691140949 0.8649992534 0.5073929881 N -0.5066723000 2 C9_0 C 1.3155620637 0.9321896710 0.4038047256 C3 -0.4854364000 2 C1_0 C 0.9342613797 0.9652183404 0.3053156719 C4 -0.1639421000 3 C10_0 C 1.2277017804 0.9604178988 0.3490952724 C3 -0.1193350000 2 C2_0 C 1.1903995683 0.8366348009 0.5607609748 C3 0.4659746000 2 H0_0 H 1.3951304814 0.8659688465 0.5137190372 H 0.3325750000 0 C0_0 C 1.4870820423 0.9376704118 0.4099293847 C2 0.5043514000 1 H1_0 H 0.8281826655 1.0036743530 0.3243455776 H 0.0677642000 0 H2_0 H 0.8882906113 0.8975927405 0.2856729773 H 0.0677642000 0 H3_0 H 0.9874924111 1.0077337867 0.2672198076 H 0.0677642000 0 H8_0 H 1.2870317381 0.9902791539 0.3080088513 H 0.1201610000 0 C3_0 C 1.2834013403 0.8154700180 0.6161519689 C3 -0.3694294000 2 C7_0 C 1.0180004305 0.8287354753 0.5656064493 C3 -0.1393062000 2 N2_0 N 1.6299381720 0.9421686188 0.4147048159 N -0.4826460000 1 N1_0 N 1.4582460775 0.8231238936 0.6186081500 N 0.6580224000 2 C4_0 C 1.2039253638 0.7876122622 0.6716430589 C3 -0.0094750000 2 C6_0 C 0.9424937405 0.8016290425 0.6207832754 C3 -0.1201610000 2 H7_0 H 0.9407487776 0.8452269729 0.5256246863 H 0.1201610000 0 O0_0 O 1.5304893611 0.8120186739 0.6697400269 O1 -0.3770620000 2 O1_0 O 1.5379894125 0.8400470338 0.5688909529 O1 -0.3770620000 2 C5_0 C 1.0355856995 0.7801208684 0.6742704913 C3 -0.1201610000 2 H4_0 H 1.2791580398 0.7732885668 0.7125069873 H 0.1201610000 0 H6_0 H 0.8090847685 0.7983988311 0.6224118455 H 0.1201610000 0 H5_0 H 0.9770108742 0.7591173998 0.7178590543 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2023 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.1731721704 _cell_length_b 14.8585644418 _cell_length_c 22.4046573366 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9217298598 0.1423163048 0.5767231388 S2 -0.0456008000 3 C8_0 C 0.9236130303 0.2515072595 0.6033224866 C3 0.4517458000 2 C11_0 C 0.9675872951 0.1758637762 0.5037870348 C3 0.0995224000 2 N0_0 N 0.8845267954 0.2786821873 0.6604720125 N -0.5066723000 2 C9_0 C 0.9576583532 0.3118203560 0.5563553257 C3 -0.4854364000 2 C1_0 C 0.9874992241 0.1068948213 0.4557770287 C4 -0.1639421000 3 C10_0 C 0.9818926245 0.2675178477 0.5002471544 C3 -0.1193350000 2 C2_0 C 0.8935174013 0.2339181961 0.7139363047 C3 0.4659746000 2 H0_0 H 0.8496221833 0.3457845590 0.6666041319 H 0.3325750000 0 C0_0 C 0.9659516505 0.4058065517 0.5649259034 C2 0.5043514000 1 H1_0 H 0.8584312326 0.0683587545 0.4488049660 H 0.0677642000 0 H2_0 H 1.0999149369 0.0589628368 0.4657508475 H 0.0677642000 0 H3_0 H 1.0221964597 0.1397938419 0.4134102718 H 0.0677642000 0 H8_0 H 1.0119053618 0.3039084808 0.4592210142 H 0.1201610000 0 C3_0 C 0.8505886420 0.2801884750 0.7684265882 C3 -0.3694294000 2 C7_0 C 0.9488758139 0.1430293906 0.7190653275 C3 -0.1393062000 2 N2_0 N 0.9708172872 0.4837583589 0.5724912010 N -0.4826460000 1 N1_0 N 0.7905440563 0.3721712323 0.7698437005 N 0.6580224000 2 C4_0 C 0.8640207822 0.2359260423 0.8238114794 C3 -0.0094750000 2 C6_0 C 0.9634006878 0.1013155997 0.7740281776 C3 -0.1201610000 2 H7_0 H 0.9861554649 0.1050585431 0.6793546310 H 0.1201610000 0 O0_0 O 0.7720891260 0.4149404590 0.7210023271 O1 -0.3770620000 2 O1_0 O 0.7559804974 0.4086148905 0.8186310556 O1 -0.3770620000 2 C5_0 C 0.9199373660 0.1472832624 0.8270690301 C3 -0.1201610000 2 H4_0 H 0.8257898455 0.2738960702 0.8634277536 H 0.1201610000 0 H6_0 H 1.0094368575 0.0316504673 0.7760915967 H 0.1201610000 0 H5_0 H 0.9297303855 0.1121050950 0.8696173540 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2024 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.7251434468 _cell_length_b 16.6638446995 _cell_length_c 21.0942336418 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8038019522 0.4772432200 0.8983761190 S2 -0.0456008000 3 C8_0 C 0.6898205980 0.3860215203 0.8833741467 C3 0.4517458000 2 C11_0 C 0.7821111258 0.5082414639 0.8201349973 C3 0.0995224000 2 N0_0 N 0.6669672472 0.3243567651 0.9261446807 N -0.5066723000 2 C9_0 C 0.6374849889 0.3805083785 0.8192130044 C3 -0.4854364000 2 C1_0 C 0.8527044947 0.5890886946 0.8000048016 C4 -0.1639421000 3 C10_0 C 0.6931596553 0.4501781008 0.7840079555 C3 -0.1193350000 2 C2_0 C 0.6651822554 0.3251550089 0.9911450738 C3 0.4659746000 2 H0_0 H 0.6508645056 0.2669391675 0.9083183087 H 0.3325750000 0 C0_0 C 0.5412709753 0.3138673294 0.7917186448 C2 0.5043514000 1 H1_0 H 0.9857524331 0.6083996743 0.8258132794 H 0.0677642000 0 H2_0 H 0.7392449613 0.6357162109 0.8071446094 H 0.0677642000 0 H3_0 H 0.8891663876 0.5877837949 0.7493699005 H 0.0677642000 0 H8_0 H 0.6654001821 0.4563449859 0.7334320724 H 0.1201610000 0 C3_0 C 0.6629159044 0.2514204788 1.0263473353 C3 -0.3694294000 2 C7_0 C 0.6634656834 0.3969239819 1.0268584394 C3 -0.1393062000 2 N2_0 N 0.4595762774 0.2598148446 0.7676752402 N -0.4826460000 1 N1_0 N 0.6689671100 0.1740799136 0.9963040687 N 0.6580224000 2 C4_0 C 0.6562195790 0.2518277082 1.0929175503 C3 -0.0094750000 2 C6_0 C 0.6560919346 0.3957520611 1.0923838991 C3 -0.1201610000 2 H7_0 H 0.6634648241 0.4545750521 1.0026847696 H 0.1201610000 0 O0_0 O 0.6904157667 0.1127438969 1.0294865554 O1 -0.3770620000 2 O1_0 O 0.6521754447 0.1699728203 0.9366104926 O1 -0.3770620000 2 C5_0 C 0.6516606980 0.3231129051 1.1261506746 C3 -0.1201610000 2 H4_0 H 0.6541407208 0.1943389861 1.1173180388 H 0.1201610000 0 H6_0 H 0.6520132481 0.4529088771 1.1175861767 H 0.1201610000 0 H5_0 H 0.6456088036 0.3213908786 1.1776620327 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2025 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.4134286875 _cell_length_b 4.6896842187 _cell_length_c 21.7947959989 _cell_angle_alpha 90.0000000000 _cell_angle_beta 49.8135411736 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.5984237540 0.8628967468 0.6286546108 S2 -0.0456008000 3 C8_0 C -1.6983342251 1.0735317511 0.7106630750 C3 0.4517458000 2 C11_0 C -1.6886691997 0.7863530446 0.6091382832 C3 0.0995224000 2 N0_0 N -1.6737669489 1.2109668724 0.7540338136 N -0.5066723000 2 C9_0 C -1.7983811717 1.0819440436 0.7220591444 C3 -0.4854364000 2 C1_0 C -1.6502969263 0.5999571030 0.5401976840 C4 -0.1639421000 3 C10_0 C -1.7920845232 0.9157474061 0.6641642579 C3 -0.1193350000 2 C2_0 C -1.7305668757 1.1732574457 0.8344761942 C3 0.4659746000 2 H0_0 H -1.6013929020 1.3321154230 0.7243560929 H 0.3325750000 0 C0_0 C -1.8931727372 1.2493111321 0.7822984289 C2 0.5043514000 1 H1_0 H -1.6373843203 0.3784918581 0.5494843161 H 0.0677642000 0 H2_0 H -1.5706532988 0.6760481128 0.4833607436 H 0.0677642000 0 H3_0 H -1.7143655258 0.5980757886 0.5329958849 H 0.0677642000 0 H8_0 H -1.8618344337 0.8988604290 0.6633337629 H 0.1201610000 0 C3_0 C -1.7027993831 1.3337645868 0.8753981803 C3 -0.3694294000 2 C7_0 C -1.8168536803 0.9656097530 0.8798754650 C3 -0.1393062000 2 N2_0 N -1.9715171836 1.3893254267 0.8317391065 N -0.4826460000 1 N1_0 N -1.6155239509 1.5479340149 0.8354762713 N 0.6580224000 2 C4_0 C -1.7618813753 1.2913565575 0.9576173621 C3 -0.0094750000 2 C6_0 C -1.8725381232 0.9236081952 0.9604999369 C3 -0.1201610000 2 H7_0 H -1.8376519541 0.8330023659 0.8498989329 H 0.1201610000 0 O0_0 O -1.5678573258 1.6123838211 0.7640176340 O1 -0.3770620000 2 O1_0 O -1.5898897254 1.6665267342 0.8732628511 O1 -0.3770620000 2 C5_0 C -1.8470791260 1.0901278118 1.0006194785 C3 -0.1201610000 2 H4_0 H -1.7386167050 1.4237073706 0.9859443504 H 0.1201610000 0 H6_0 H -1.9370600001 0.7579022798 0.9932911488 H 0.1201610000 0 H5_0 H -1.8942067607 1.0612939588 1.0646144663 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2026 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.7268138070 _cell_length_b 13.3234189881 _cell_length_c 8.1301657713 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.3572071606 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0629939902 0.3604574532 -0.9772754459 S2 -0.0456008000 3 C8_0 C -0.0241537778 0.3711772989 -1.1981972088 C3 0.4517458000 2 C11_0 C -0.2143417619 0.3705745980 -0.9570137674 C3 0.0995224000 2 N0_0 N 0.0876509435 0.3662526630 -1.3110514152 N -0.5066723000 2 C9_0 C -0.1262223153 0.3845586826 -1.2530934623 C3 -0.4854364000 2 C1_0 C -0.3053090898 0.3646683414 -0.7865686588 C4 -0.1639421000 3 C10_0 C -0.2330348389 0.3842921253 -1.1140428722 C3 -0.1193350000 2 C2_0 C 0.1985339356 0.3688268042 -1.2881116339 C3 0.4659746000 2 H0_0 H 0.0924703772 0.3699116622 -1.4402499707 H 0.3325750000 0 C0_0 C -0.1211832768 0.3962410163 -1.4270585940 C2 0.5043514000 1 H1_0 H -0.2964939682 0.4270608567 -0.7027593153 H 0.0677642000 0 H2_0 H -0.2967688155 0.2951517615 -0.7182260402 H 0.0677642000 0 H3_0 H -0.3943855858 0.3674485726 -0.8049640125 H 0.0677642000 0 H8_0 H -0.3208687103 0.3960371857 -1.1305152802 H 0.1201610000 0 C3_0 C 0.3018330172 0.3756864169 -1.4343763262 C3 -0.3694294000 2 C7_0 C 0.2190634608 0.3672298073 -1.1248921998 C3 -0.1393062000 2 N2_0 N -0.1152524839 0.4052428627 -1.5726203408 N -0.4826460000 1 N1_0 N 0.2944766035 0.3843172216 -1.6066852242 N 0.6580224000 2 C4_0 C 0.4168857909 0.3771476541 -1.4135625745 C3 -0.0094750000 2 C6_0 C 0.3329234116 0.3694301520 -1.1072783960 C3 -0.1201610000 2 H7_0 H 0.1444628860 0.3650494194 -1.0089986705 H 0.1201610000 0 O0_0 O 0.1949546520 0.3736679790 -1.6366789142 O1 -0.3770620000 2 O1_0 O 0.3870412244 0.4023299198 -1.7253451836 O1 -0.3770620000 2 C5_0 C 0.4330499604 0.3731162180 -1.2522493479 C3 -0.1201610000 2 H4_0 H 0.4917344320 0.3823598712 -1.5285653424 H 0.1201610000 0 H6_0 H 0.3438380758 0.3695748759 -0.9784940210 H 0.1201610000 0 H5_0 H 0.5225370745 0.3744808134 -1.2381501378 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2027 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.7151816526 _cell_length_b 8.3391164422 _cell_length_c 14.1416972053 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.8792423510 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3393566592 0.4478117115 0.0319724573 S2 -0.0456008000 3 C8_0 C -0.3037544220 0.6276443589 0.0727381158 C3 0.4517458000 2 C11_0 C -0.4077929737 0.5399277414 -0.0343620751 C3 0.0995224000 2 N0_0 N -0.2449833368 0.6505739557 0.1333306282 N -0.5066723000 2 C9_0 C -0.3443264216 0.7558470186 0.0349229714 C3 -0.4854364000 2 C1_0 C -0.4598783292 0.4398036119 -0.0937282299 C4 -0.1639421000 3 C10_0 C -0.4034171892 0.7033266751 -0.0253734089 C3 -0.1193350000 2 C2_0 C -0.1975099392 0.5465479464 0.1751037398 C3 0.4659746000 2 H0_0 H -0.2315361044 0.7685016887 0.1509149642 H 0.3325750000 0 C0_0 C -0.3260401405 0.9166239750 0.0557460199 C2 0.5043514000 1 H1_0 H -0.5056638895 0.5005439954 -0.1027431778 H 0.0677642000 0 H2_0 H -0.4626494533 0.3221926531 -0.0599928505 H 0.0677642000 0 H3_0 H -0.4523559964 0.4198687449 -0.1670071179 H 0.0677642000 0 H8_0 H -0.4409588532 0.7846823346 -0.0613179280 H 0.1201610000 0 C3_0 C -0.1375840545 0.6080810095 0.2289799569 C3 -0.3694294000 2 C7_0 C -0.2036742954 0.3778541122 0.1678136220 C3 -0.1393062000 2 N2_0 N -0.3082958333 1.0482124049 0.0744176532 N -0.4826460000 1 N1_0 N -0.1254808450 0.7757727511 0.2448359754 N 0.6580224000 2 C4_0 C -0.0875281160 0.5037031844 0.2705859311 C3 -0.0094750000 2 C6_0 C -0.1541287794 0.2774324418 0.2105507626 C3 -0.1201610000 2 H7_0 H -0.2479121694 0.3229200898 0.1287376014 H 0.1201610000 0 O0_0 O -0.0716869063 0.8218125764 0.2894112666 O1 -0.3770620000 2 O1_0 O -0.1698479211 0.8755314688 0.2133226676 O1 -0.3770620000 2 C5_0 C -0.0954000864 0.3398803034 0.2619819408 C3 -0.1201610000 2 H4_0 H -0.0432228669 0.5571388509 0.3105136606 H 0.1201610000 0 H6_0 H -0.1612135368 0.1480030149 0.2046237845 H 0.1201610000 0 H5_0 H -0.0569207118 0.2596810425 0.2960998736 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2028 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1174172203 _cell_length_b 13.8057313805 _cell_length_c 11.1005952647 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.2061108926 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4722464085 0.5384570388 0.1808840630 S2 -0.0456008000 3 C8_0 C -0.3326942976 0.6166006647 0.2834239280 C3 0.4517458000 2 C11_0 C -0.6509442575 0.6110518121 0.1702844905 C3 0.0995224000 2 N0_0 N -0.1571973964 0.6071032903 0.3327928883 N -0.5066723000 2 C9_0 C -0.4239762058 0.6966092589 0.3090545070 C3 -0.4854364000 2 C1_0 C -0.8244695583 0.5808551106 0.0890743972 C4 -0.1639421000 3 C10_0 C -0.6038704239 0.6921566542 0.2431044888 C3 -0.1193350000 2 C2_0 C -0.0477455797 0.5316524044 0.3332029190 C3 0.4659746000 2 H0_0 H -0.0915494254 0.6651748819 0.3844058107 H 0.3325750000 0 C0_0 C -0.3438813735 0.7712337233 0.3927103804 C2 0.5043514000 1 H1_0 H -0.8309816045 0.5807995155 -0.0112033283 H 0.0677642000 0 H2_0 H -0.9233982168 0.6311901760 0.1001733249 H 0.0677642000 0 H3_0 H -0.8567963516 0.5072007339 0.1118743009 H 0.0677642000 0 H8_0 H -0.6945388901 0.7485360571 0.2489568979 H 0.1201610000 0 C3_0 C 0.1331379115 0.5398675287 0.3983892814 C3 -0.3694294000 2 C7_0 C -0.1037460506 0.4419574129 0.2735072441 C3 -0.1393062000 2 N2_0 N -0.2740315621 0.8323406994 0.4625783018 N -0.4826460000 1 N1_0 N 0.2078976481 0.6252456834 0.4661816119 N 0.6580224000 2 C4_0 C 0.2461878117 0.4625416476 0.3998477063 C3 -0.0094750000 2 C6_0 C 0.0101582518 0.3666858812 0.2769472826 C3 -0.1201610000 2 H7_0 H -0.2397828973 0.4310921621 0.2247645585 H 0.1201610000 0 O0_0 O 0.3625473543 0.6251190765 0.5295487424 O1 -0.3770620000 2 O1_0 O 0.1140964198 0.6997969631 0.4606099999 O1 -0.3770620000 2 C5_0 C 0.1868333214 0.3764079138 0.3397571881 C3 -0.1201610000 2 H4_0 H 0.3820939494 0.4718945982 0.4493302512 H 0.1201610000 0 H6_0 H -0.0391179239 0.2993754079 0.2282641068 H 0.1201610000 0 H5_0 H 0.2763825488 0.3172749991 0.3425464682 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2029 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0319318908 _cell_length_b 9.0604480732 _cell_length_c 15.5498213039 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.9009536214 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2404308980 0.7386158778 0.3168492686 S2 -0.0456008000 3 C8_0 C -0.2033534056 0.8229458047 0.4080748425 C3 0.4517458000 2 C11_0 C -0.1438941535 0.5773470212 0.3286534366 C3 0.0995224000 2 N0_0 N -0.2528856488 0.9595737111 0.4427760517 N -0.5066723000 2 C9_0 C -0.1174789706 0.7272195245 0.4459829763 C3 -0.4854364000 2 C1_0 C -0.1316556810 0.4537279690 0.2637480572 C4 -0.1639421000 3 C10_0 C -0.0850108797 0.5888877293 0.3999875556 C3 -0.1193350000 2 C2_0 C -0.3318155126 1.0683122404 0.4136939322 C3 0.4659746000 2 H0_0 H -0.2332598737 0.9876387199 0.5030449279 H 0.3325750000 0 C0_0 C -0.0729784341 0.7645480657 0.5227288484 C2 0.5043514000 1 H1_0 H -0.0613495432 0.4858361445 0.1958795930 H 0.0677642000 0 H2_0 H -0.2452026298 0.4199147876 0.2581324074 H 0.0677642000 0 H3_0 H -0.0783558374 0.3580322141 0.2861648663 H 0.0677642000 0 H8_0 H -0.0192535463 0.5008606187 0.4191568463 H 0.1201610000 0 C3_0 C -0.3797562812 1.1995506027 0.4660808542 C3 -0.3694294000 2 C7_0 C -0.3703589485 1.0596081404 0.3320894491 C3 -0.1393062000 2 N2_0 N -0.0372656157 0.7952925270 0.5871289864 N -0.4826460000 1 N1_0 N -0.3371058067 1.2302037119 0.5463013707 N 0.6580224000 2 C4_0 C -0.4722099912 1.3053463374 0.4404544703 C3 -0.0094750000 2 C6_0 C -0.4597672904 1.1661938833 0.3074029444 C3 -0.1201610000 2 H7_0 H -0.3272828343 0.9682328151 0.2863647198 H 0.1201610000 0 O0_0 O -0.2754749891 1.1296461892 0.5805344752 O1 -0.3770620000 2 O1_0 O -0.3624239248 1.3557325584 0.5806204791 O1 -0.3770620000 2 C5_0 C -0.5153018340 1.2885424213 0.3628926924 C3 -0.1201610000 2 H4_0 H -0.5111499802 1.3997205841 0.4841842638 H 0.1201610000 0 H6_0 H -0.4841967390 1.1544288692 0.2431685034 H 0.1201610000 0 H5_0 H -0.5894744182 1.3707501804 0.3454238732 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2030 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8619667523 _cell_length_b 14.0602580232 _cell_length_c 11.6105081454 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.2615588032 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8659685858 0.8057177428 0.9209453995 S2 -0.0456008000 3 C8_0 C 0.7621732056 0.9143831725 0.9180096183 C3 0.4517458000 2 C11_0 C 0.9720459777 0.8078960265 1.0795838608 C3 0.0995224000 2 N0_0 N 0.6434264616 0.9589860981 0.8169176116 N -0.5066723000 2 C9_0 C 0.8100741835 0.9509410998 1.0374700623 C3 -0.4854364000 2 C1_0 C 1.0906696821 0.7274026891 1.1438832711 C4 -0.1639421000 3 C10_0 C 0.9284085270 0.8892025614 1.1277859417 C3 -0.1193350000 2 C2_0 C 0.5521945988 0.9253745053 0.7007498522 C3 0.4659746000 2 H0_0 H 0.5890876689 1.0224558348 0.8330207718 H 0.3325750000 0 C0_0 C 0.7394688554 1.0366043882 1.0649289549 C2 0.5043514000 1 H1_0 H 1.0364800553 0.6586651601 1.1023119593 H 0.0677642000 0 H2_0 H 1.1020655678 0.7251210828 1.2407232687 H 0.0677642000 0 H3_0 H 1.2284362319 0.7342051113 1.1407695262 H 0.0677642000 0 H8_0 H 0.9734759459 0.9042342870 1.2257311522 H 0.1201610000 0 C3_0 C 0.3918328217 0.9725035960 0.6228665301 C3 -0.3694294000 2 C7_0 C 0.6063697517 0.8433989893 0.6520915018 C3 -0.1393062000 2 N2_0 N 0.6794728663 1.1074787744 1.0878627254 N -0.4826460000 1 N1_0 N 0.3166174225 1.0535335219 0.6627896087 N 0.6580224000 2 C4_0 C 0.2967815265 0.9389467959 0.5039479582 C3 -0.0094750000 2 C6_0 C 0.5105568543 0.8110759113 0.5348966024 C3 -0.1201610000 2 H7_0 H 0.7262650343 0.8041244761 0.7064869921 H 0.1201610000 0 O0_0 O 0.4116548484 1.0980882971 0.7580128776 O1 -0.3770620000 2 O1_0 O 0.1581358838 1.0785393491 0.6024897760 O1 -0.3770620000 2 C5_0 C 0.3557858092 0.8592099237 0.4592379588 C3 -0.1201610000 2 H4_0 H 0.1751999533 0.9772747076 0.4497802837 H 0.1201610000 0 H6_0 H 0.5552440100 0.7467687188 0.5015955099 H 0.1201610000 0 H5_0 H 0.2832077518 0.8334403587 0.3668909333 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2031 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 37.0702646335 _cell_length_b 5.6550904028 _cell_length_c 5.8598445798 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1545314784 0.3794436357 0.3538036746 S2 -0.0456008000 3 C8_0 C 0.1430552484 0.1530592319 0.5384964962 C3 0.4517458000 2 C11_0 C 0.1915028602 0.4636727590 0.5186244185 C3 0.0995224000 2 N0_0 N 0.1154264169 -0.0055513229 0.5159165117 N -0.5066723000 2 C9_0 C 0.1672764502 0.1455649778 0.7227582335 C3 -0.4854364000 2 C1_0 C 0.2158694673 0.6606535142 0.4484742597 C4 -0.1639421000 3 C10_0 C 0.1943405740 0.3243303075 0.7083449735 C3 -0.1193350000 2 C2_0 C 0.0885087359 -0.0297618813 0.3577535435 C3 0.4659746000 2 H0_0 H 0.1138873573 -0.1377267284 0.6386689568 H 0.3325750000 0 C0_0 C 0.1657512248 -0.0288024965 0.8938797704 C2 0.5043514000 1 H1_0 H 0.2364422084 0.6851146827 0.5813853591 H 0.0677642000 0 H2_0 H 0.2013436138 0.8279133571 0.4247619458 H 0.0677642000 0 H3_0 H 0.2295888748 0.6222729586 0.2862253492 H 0.0677642000 0 H8_0 H 0.2150966703 0.3486420730 0.8371909361 H 0.1201610000 0 C3_0 C 0.0634049506 -0.2222003273 0.3766489073 C3 -0.3694294000 2 C7_0 C 0.0833677923 0.1273510996 0.1730253479 C3 -0.1393062000 2 N2_0 N 0.1645596357 -0.1778374424 1.0325737476 N -0.4826460000 1 N1_0 N 0.0649366711 -0.3926339483 0.5572887454 N 0.6580224000 2 C4_0 C 0.0356305949 -0.2519844315 0.2157551460 C3 -0.0094750000 2 C6_0 C 0.0556439776 0.0961205803 0.0175955237 C3 -0.1201610000 2 H7_0 H 0.1012611220 0.2779803829 0.1503547982 H 0.1201610000 0 O0_0 O 0.0897248800 -0.3802472087 0.7058839649 O1 -0.3770620000 2 O1_0 O 0.0417525476 -0.5527363926 0.5649799112 O1 -0.3770620000 2 C5_0 C 0.0315853254 -0.0949013055 0.0374798011 C3 -0.1201610000 2 H4_0 H 0.0173897370 -0.4008211725 0.2364517752 H 0.1201610000 0 H6_0 H 0.0527895598 0.2225115473 -0.1218687100 H 0.1201610000 0 H5_0 H 0.0098820986 -0.1196701174 -0.0854469549 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2032 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.4224295235 _cell_length_b 8.3289558475 _cell_length_c 10.1803615091 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.3313820805 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0067346140 0.2054980906 -0.1465760098 S2 -0.0456008000 3 C8_0 C 0.1137204857 0.0337305307 -0.2099608970 C3 0.4517458000 2 C11_0 C -0.2104313431 0.1002310963 -0.0812787549 C3 0.0995224000 2 N0_0 N 0.2967434995 0.0229427994 -0.2763041512 N -0.5066723000 2 C9_0 C -0.0030437487 -0.1008105902 -0.1805365090 C3 -0.4854364000 2 C1_0 C -0.3817487414 0.1869303951 -0.0105440797 C4 -0.1639421000 3 C10_0 C -0.1862739410 -0.0601342524 -0.1076373670 C3 -0.1193350000 2 C2_0 C 0.4316892698 0.1372941191 -0.3168878121 C3 0.4659746000 2 H0_0 H 0.3499116675 -0.0914668020 -0.3000124461 H 0.3325750000 0 C0_0 C 0.0569089209 -0.2582129823 -0.2179574582 C2 0.5043514000 1 H1_0 H -0.3651992619 0.2458253303 0.0825376691 H 0.0677642000 0 H2_0 H -0.4966488975 0.1010755238 0.0180570433 H 0.0677642000 0 H3_0 H -0.4215615633 0.2787343870 -0.0761097962 H 0.0677642000 0 H8_0 H -0.2954591989 -0.1488273299 -0.0768223553 H 0.1201610000 0 C3_0 C 0.6188511958 0.0900284338 -0.3779181443 C3 -0.3694294000 2 C7_0 C 0.3965054040 0.3035628943 -0.3018191285 C3 -0.1393062000 2 N2_0 N 0.1098991845 -0.3887477715 -0.2477791785 N -0.4826460000 1 N1_0 N 0.6742745064 -0.0753322267 -0.3973050997 N 0.6580224000 2 C4_0 C 0.7589244219 0.2055506069 -0.4185410909 C3 -0.0094750000 2 C6_0 C 0.5373340520 0.4152791428 -0.3412588061 C3 -0.1201610000 2 H7_0 H 0.2569506038 0.3491192696 -0.2620009433 H 0.1201610000 0 O0_0 O 0.5542764738 -0.1846128121 -0.3563399570 O1 -0.3770620000 2 O1_0 O 0.8372776113 -0.1093964562 -0.4522935976 O1 -0.3770620000 2 C5_0 C 0.7201204564 0.3673604909 -0.3992666796 C3 -0.1201610000 2 H4_0 H 0.8983469291 0.1641762893 -0.4645413304 H 0.1201610000 0 H6_0 H 0.5039686743 0.5425109760 -0.3282474422 H 0.1201610000 0 H5_0 H 0.8305551728 0.4554786596 -0.4288614402 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2033 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.5326438872 _cell_length_b 8.2665413965 _cell_length_c 18.8014907785 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8649429504 0.9768831877 0.8900012215 S2 -0.0456008000 3 C8_0 C -0.7562502460 0.9569654627 0.9069856976 C3 0.4517458000 2 C11_0 C -0.8480566670 1.1009410968 0.8166467210 C3 0.0995224000 2 N0_0 N -0.7188483246 0.8704448212 0.9609257993 N -0.5066723000 2 C9_0 C -0.7085084837 1.0439229933 0.8563032621 C3 -0.4854364000 2 C1_0 C -0.9236478180 1.1651102550 0.7766877334 C4 -0.1639421000 3 C10_0 C -0.7618648110 1.1247676603 0.8054845365 C3 -0.1193350000 2 C2_0 C -0.7542202844 0.7830869244 1.0156258133 C3 0.4659746000 2 H0_0 H -0.6521584844 0.8690720204 0.9630266041 H 0.3325750000 0 C0_0 C -0.6178910167 1.0447798708 0.8569567809 C2 0.5043514000 1 H1_0 H -0.9648366937 1.2407261515 0.8106496852 H 0.0677642000 0 H2_0 H -0.9639814468 1.0680989673 0.7546831972 H 0.0677642000 0 H3_0 H -0.9021555818 1.2402169375 0.7319698020 H 0.0677642000 0 H8_0 H -0.7362581376 1.1993859775 0.7626889561 H 0.1201610000 0 C3_0 C -0.6998661766 0.7021758935 1.0660698657 C3 -0.3694294000 2 C7_0 C -0.8439980550 0.7651479147 1.0251902360 C3 -0.1393062000 2 N2_0 N -0.5425795745 1.0391631251 0.8592799328 N -0.4826460000 1 N1_0 N -0.6072155674 0.7019584150 1.0608750071 N 0.6580224000 2 C4_0 C -0.7354989253 0.6143105680 1.1228728880 C3 -0.0094750000 2 C6_0 C -0.8777100775 0.6765107233 1.0810100103 C3 -0.1201610000 2 H7_0 H -0.8892232515 0.8184988813 0.9878584930 H 0.1201610000 0 O0_0 O -0.5714989705 0.7812318468 1.0114559814 O1 -0.3770620000 2 O1_0 O -0.5647900272 0.6220467263 1.1045607393 O1 -0.3770620000 2 C5_0 C -0.8237173587 0.6018363010 1.1310410035 C3 -0.1201610000 2 H4_0 H -0.6911945194 0.5544569315 1.1591559792 H 0.1201610000 0 H6_0 H -0.9471966988 0.6622953694 1.0850463350 H 0.1201610000 0 H5_0 H -0.8509235594 0.5324167743 1.1747552866 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2034 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.1190122024 _cell_length_b 12.2323979555 _cell_length_c 13.2822758502 _cell_angle_alpha 90.0000000000 _cell_angle_beta 132.2906714392 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7476729377 0.7592589541 0.9966246120 S2 -0.0456008000 3 C8_0 C 0.9300212821 0.8457108493 1.0905398113 C3 0.4517458000 2 C11_0 C 0.8805988540 0.6423511720 1.0637366982 C3 0.0995224000 2 N0_0 N 0.9306913729 0.9578126069 1.0905770869 N -0.5066723000 2 C9_0 C 1.0890781146 0.7848595978 1.1718543488 C3 -0.4854364000 2 C1_0 C 0.7999327751 0.5310054446 1.0232923125 C4 -0.1639421000 3 C10_0 C 1.0578154760 0.6697880178 1.1544457050 C3 -0.1193350000 2 C2_0 C 0.7972827024 1.0343633328 1.0235448619 C3 0.4659746000 2 H0_0 H 1.0552714839 0.9952427441 1.1525129678 H 0.3325750000 0 C0_0 C 1.2579171051 0.8353027480 1.2610044571 C2 0.5043514000 1 H1_0 H 0.7053649099 0.5196577664 0.9124420594 H 0.0677642000 0 H2_0 H 0.7241335773 0.5162850463 1.0539869368 H 0.0677642000 0 H3_0 H 0.9068061578 0.4699585776 1.0718178884 H 0.0677642000 0 H8_0 H 1.1647868693 0.6095861031 1.2084937909 H 0.1201610000 0 C3_0 C 0.8415061511 1.1486185726 1.0462350500 C3 -0.3694294000 2 C7_0 C 0.6135233190 1.0077370033 0.9321648237 C3 -0.1393062000 2 N2_0 N 1.3959187864 0.8803655330 1.3346659488 N -0.4826460000 1 N1_0 N 1.0227634223 1.1875972220 1.1368885657 N 0.6580224000 2 C4_0 C 0.7067472938 1.2284760220 0.9803896420 C3 -0.0094750000 2 C6_0 C 0.4834620442 1.0882780623 0.8690717666 C3 -0.1201610000 2 H7_0 H 0.5730841028 0.9223471595 0.9115422799 H 0.1201610000 0 O0_0 O 1.1499693848 1.1192891800 1.1963754789 O1 -0.3770620000 2 O1_0 O 1.0524491162 1.2876937560 1.1556250898 O1 -0.3770620000 2 C5_0 C 0.5286006727 1.1996161570 0.8924890490 C3 -0.1201610000 2 H4_0 H 0.7477324554 1.3136369357 1.0016644759 H 0.1201610000 0 H6_0 H 0.3427960859 1.0652385273 0.7999549553 H 0.1201610000 0 H5_0 H 0.4246776231 1.2618303591 0.8421822628 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2035 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.8353409940 _cell_length_b 7.4818674947 _cell_length_c 14.9809721727 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.4755362393 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6249777691 1.2252933810 -0.1025948494 S2 -0.0456008000 3 C8_0 C 0.6412622433 1.1217065109 -0.0130827145 C3 0.4517458000 2 C11_0 C 0.5460087427 1.2285900175 -0.0301172135 C3 0.0995224000 2 N0_0 N 0.6980031579 1.0709304860 -0.0191054227 N -0.5066723000 2 C9_0 C 0.5864022019 1.0905776072 0.0705041638 C3 -0.4854364000 2 C1_0 C 0.5025012792 1.3029931449 -0.0688710678 C4 -0.1639421000 3 C10_0 C 0.5329687315 1.1521110827 0.0593549301 C3 -0.1193350000 2 C2_0 C 0.7558770437 1.0815172817 -0.0935465204 C3 0.4659746000 2 H0_0 H 0.6986921862 1.0042786938 0.0411335412 H 0.3325750000 0 C0_0 C 0.5848642936 1.0046074731 0.1550089294 C2 0.5043514000 1 H1_0 H 0.4548793888 1.2733756438 -0.0178512440 H 0.0677642000 0 H2_0 H 0.5109825435 1.2448975420 -0.1407003577 H 0.0677642000 0 H3_0 H 0.5065874522 1.4489792164 -0.0777861511 H 0.0677642000 0 H8_0 H 0.4864446451 1.1332407988 0.1157482314 H 0.1201610000 0 C3_0 C 0.8075258305 1.0028017908 -0.0822329167 C3 -0.3694294000 2 C7_0 C 0.7684547430 1.1682355875 -0.1837107223 C3 -0.1393062000 2 N2_0 N 0.5835628718 0.9338513901 0.2255946581 N -0.4826460000 1 N1_0 N 0.8015307413 0.9075616314 0.0042119433 N 0.6580224000 2 C4_0 C 0.8672876278 1.0145423336 -0.1575332453 C3 -0.0094750000 2 C6_0 C 0.8276639867 1.1790691685 -0.2566896878 C3 -0.1201610000 2 H7_0 H 0.7313481518 1.2299830151 -0.1969339921 H 0.1201610000 0 O0_0 O 0.7493591182 0.8999544705 0.0768910955 O1 -0.3770620000 2 O1_0 O 0.8476825024 0.8328214506 0.0066004006 O1 -0.3770620000 2 C5_0 C 0.8776515783 1.1027287826 -0.2438497094 C3 -0.1201610000 2 H4_0 H 0.9045348155 0.9513726182 -0.1452523175 H 0.1201610000 0 H6_0 H 0.8348692614 1.2460525419 -0.3251813744 H 0.1201610000 0 H5_0 H 0.9242079521 1.1127472669 -0.3012102052 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2036 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6453056825 _cell_length_b 8.1787289654 _cell_length_c 22.2968093422 _cell_angle_alpha 97.2579267497 _cell_angle_beta 86.5133893413 _cell_angle_gamma 116.9733518638 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7340754076 0.5284091535 0.4073447354 S2 -0.0456008000 3 C8_0 C 0.7244448086 0.3629846575 0.4503711778 C3 0.4517458000 2 C11_0 C 0.6917544986 0.3829975095 0.3402197592 C3 0.0995224000 2 N0_0 N 0.7489627811 0.3810640763 0.5115819614 N -0.5066723000 2 C9_0 C 0.6886142669 0.1996224634 0.4129247868 C3 -0.4854364000 2 C1_0 C 0.6881988899 0.4535140086 0.2820067737 C4 -0.1639421000 3 C10_0 C 0.6690366915 0.2131427354 0.3506790921 C3 -0.1193350000 2 C2_0 C 0.7768059640 0.5236349391 0.5555368313 C3 0.4659746000 2 H0_0 H 0.7341885731 0.2654432899 0.5300043300 H 0.3325750000 0 C0_0 C 0.6817415938 0.0439993808 0.4356126439 C2 0.5043514000 1 H1_0 H 0.8293484515 0.5713695102 0.2731692672 H 0.0677642000 0 H2_0 H 0.5730811082 0.4986242522 0.2810469518 H 0.0677642000 0 H3_0 H 0.6623477547 0.3437565630 0.2448350081 H 0.0677642000 0 H8_0 H 0.6383532926 0.0983719358 0.3155577834 H 0.1201610000 0 C3_0 C 0.7915537735 0.5053411645 0.6180080639 C3 -0.3694294000 2 C7_0 C 0.7920764378 0.6940688408 0.5424907595 C3 -0.1393062000 2 N2_0 N 0.6800971265 -0.0819476730 0.4558792942 N -0.4826460000 1 N1_0 N 0.7809000917 0.3412473159 0.6380468735 N 0.6580224000 2 C4_0 C 0.8197246604 0.6521375600 0.6629334474 C3 -0.0094750000 2 C6_0 C 0.8208708927 0.8365878985 0.5873583909 C3 -0.1201610000 2 H7_0 H 0.7778687307 0.7175724062 0.4965586093 H 0.1201610000 0 O0_0 O 0.7992478729 0.3354457539 0.6928732901 O1 -0.3770620000 2 O1_0 O 0.7543933559 0.2047169077 0.5993350355 O1 -0.3770620000 2 C5_0 C 0.8351470529 0.8170843911 0.6482536611 C3 -0.1201610000 2 H4_0 H 0.8279795851 0.6298776568 0.7094355304 H 0.1201610000 0 H6_0 H 0.8301896053 0.9647085398 0.5749539830 H 0.1201610000 0 H5_0 H 0.8566301390 0.9303294296 0.6831475949 H 0.1201610000 0 O1_1 O 0.6370630663 0.8251541767 0.2185442222 O1 -0.3770620000 2 N1_1 N 0.6417729409 0.8488597691 0.1642253092 N 0.6580224000 2 O0_1 O 0.5263265152 0.7234905702 0.1259582981 O1 -0.3770620000 2 C3_1 C 0.7803799179 1.0218455435 0.1443516932 C3 -0.3694294000 2 C2_1 C 0.8033469743 1.0558744533 0.0820692872 C3 0.4659746000 2 C4_1 C 0.8952519947 1.1599509248 0.1894979562 C3 -0.0094750000 2 N0_1 N 0.6878379586 0.9237303478 0.0382447310 N -0.5066723000 2 C7_1 C 0.9508104898 1.2301290482 0.0690639346 C3 -0.1393062000 2 C5_1 C 1.0340489436 1.3307832972 0.1750588723 C3 -0.1201610000 2 H4_1 H 0.8706220511 1.1268102313 0.2359624962 H 0.1201610000 0 C8_1 C 0.6789946128 0.9248994671 -0.0229079055 C3 0.4517458000 2 H0_1 H 0.5930958392 0.8030150035 0.0559957723 H 0.3325750000 0 C6_1 C 1.0626370023 1.3633493818 0.1140966229 C3 -0.1201610000 2 H7_1 H 0.9839133891 1.2642513221 0.0228706498 H 0.1201610000 0 H5_1 H 1.1207600173 1.4385898058 0.2101413398 H 0.1201610000 0 S0_1 S 0.8225541944 1.1035708689 -0.0651857540 S2 -0.0456008000 3 C9_1 C 0.5446385566 0.7750766000 -0.0607618444 C3 -0.4854364000 2 H6_1 H 1.1763374239 1.4942002401 0.1012350191 H 0.1201610000 0 C11_1 C 0.7078642779 0.9801716965 -0.1326440169 C3 0.0995224000 2 C0_1 C 0.3991742669 0.6123985219 -0.0396283352 C2 0.5043514000 1 C10_1 C 0.5648686714 0.8087444413 -0.1227151169 C3 -0.1193350000 2 C1_1 C 0.7709132148 1.0650647061 -0.1905795886 C4 -0.1639421000 3 N2_1 N 0.2750245912 0.4783017480 -0.0223438528 N -0.4826460000 1 H8_1 H 0.4744084766 0.7060212743 -0.1582067262 H 0.1201610000 0 H1_1 H 0.6763319200 0.9704879412 -0.2275325314 H 0.0677642000 0 H2_1 H 0.9234172576 1.0944057028 -0.2025145962 H 0.0677642000 0 H3_1 H 0.7606927958 1.1953299464 -0.1889203879 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2037 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.7035744046 _cell_length_b 7.8864364709 _cell_length_c 11.9478495874 _cell_angle_alpha 87.4267553940 _cell_angle_beta 73.2071294847 _cell_angle_gamma 114.8495645722 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1768130066 0.4323222460 0.1627249601 S2 -0.0456008000 3 C8_0 C -0.0347614388 0.2265072008 0.2464217790 C3 0.4517458000 2 C11_0 C 0.1451905608 0.3780992027 0.0287207559 C3 0.0995224000 2 N0_0 N -0.1060849675 0.1694490490 0.3676184491 N -0.5066723000 2 C9_0 C -0.1287753421 0.1206444230 0.1706130362 C3 -0.4854364000 2 C1_0 C 0.2953515210 0.5132509866 -0.0845229298 C4 -0.1639421000 3 C10_0 C -0.0238550665 0.2085386531 0.0475268838 C3 -0.1193350000 2 C2_0 C -0.0207550639 0.2368176936 0.4526090267 C3 0.4659746000 2 H0_0 H -0.2435829244 0.0478162280 0.4046663823 H 0.3325750000 0 C0_0 C -0.3066936863 -0.0540501789 0.2132517657 C2 0.5043514000 1 H1_0 H 0.2210636126 0.5657032401 -0.1330681949 H 0.0677642000 0 H2_0 H 0.3734019698 0.4450169072 -0.1433914988 H 0.0677642000 0 H3_0 H 0.4124957018 0.6388120516 -0.0680823407 H 0.0677642000 0 H8_0 H -0.0749907687 0.1456495183 -0.0233150470 H 0.1201610000 0 C3_0 C -0.1171672299 0.1349308102 0.5735246152 C3 -0.3694294000 2 C7_0 C 0.1634537261 0.4044417146 0.4272979309 C3 -0.1393062000 2 N2_0 N -0.4542447297 -0.1996847808 0.2498471876 N -0.4826460000 1 N1_0 N -0.3013703672 -0.0411420488 0.6115469440 N 0.6580224000 2 C4_0 C -0.0312296281 0.2023984520 0.6613091814 C3 -0.0094750000 2 C6_0 C 0.2457813490 0.4678676315 0.5149611199 C3 -0.1201610000 2 H7_0 H 0.2452514035 0.4904467428 0.3381450745 H 0.1201610000 0 O0_0 O -0.3934069659 -0.1021956548 0.5383993374 O1 -0.3770620000 2 O1_0 O -0.3667086915 -0.1310208791 0.7150088230 O1 -0.3770620000 2 C5_0 C 0.1488813758 0.3673852122 0.6330241996 C3 -0.1201610000 2 H4_0 H -0.1124748081 0.1193472206 0.7513974568 H 0.1201610000 0 H6_0 H 0.3870654260 0.5993272025 0.4913955821 H 0.1201610000 0 H5_0 H 0.2156399799 0.4189665622 0.7008854573 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2038 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 20.9932437526 _cell_length_b 8.0844789601 _cell_length_c 7.3714006272 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.4113634450 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1295561701 0.0954894932 0.9976218322 S2 -0.0456008000 3 C8_0 C -0.1491444483 -0.1095806667 1.0462108909 C3 0.4517458000 2 C11_0 C -0.0560980647 0.0466552764 0.8464964176 C3 0.0995224000 2 N0_0 N -0.2048084238 -0.1693264764 1.1605408116 N -0.5066723000 2 C9_0 C -0.0987750576 -0.2122599536 0.9510303373 C3 -0.4854364000 2 C1_0 C -0.0121633868 0.1784809978 0.7485485739 C4 -0.1639421000 3 C10_0 C -0.0468756977 -0.1207962458 0.8369851638 C3 -0.1193350000 2 C2_0 C -0.2579176849 -0.0909732886 1.2667600388 C3 0.4659746000 2 H0_0 H -0.2086080133 -0.2966736898 1.1767500157 H 0.3325750000 0 C0_0 C -0.0989805422 -0.3853685827 0.9719675332 C2 0.5043514000 1 H1_0 H 0.0063464925 0.2588071777 0.8458233331 H 0.0677642000 0 H2_0 H -0.0373243221 0.2591980250 0.6667896198 H 0.0677642000 0 H3_0 H 0.0295754332 0.1200143237 0.6549763542 H 0.0677642000 0 H8_0 H -0.0036584242 -0.1787151960 0.7524765560 H 0.1201610000 0 C3_0 C -0.3081203921 -0.1853492698 1.3861638398 C3 -0.3694294000 2 C7_0 C -0.2666709719 0.0825492952 1.2684430120 C3 -0.1393062000 2 N2_0 N -0.0988332933 -0.5289897323 0.9929874469 N -0.4826460000 1 N1_0 N -0.3075356348 -0.3623131019 1.3927204667 N 0.6580224000 2 C4_0 C -0.3609860674 -0.1061272165 1.5041491695 C3 -0.0094750000 2 C6_0 C -0.3198156020 0.1577850089 1.3828976108 C3 -0.1201610000 2 H7_0 H -0.2309832884 0.1610881371 1.1794120113 H 0.1201610000 0 O0_0 O -0.2612248608 -0.4411329444 1.2894090497 O1 -0.3770620000 2 O1_0 O -0.3529312584 -0.4369695010 1.4990067156 O1 -0.3770620000 2 C5_0 C -0.3671880651 0.0636033184 1.5033202196 C3 -0.1201610000 2 H4_0 H -0.3959757374 -0.1829336144 1.5974902158 H 0.1201610000 0 H6_0 H -0.3238219207 0.2921317671 1.3808603704 H 0.1201610000 0 H5_0 H -0.4080381397 0.1234630897 1.5966862615 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2039 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.5956744690 _cell_length_b 8.0426084589 _cell_length_c 13.4628253446 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.8575958644 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2960759340 0.6847878769 0.1774235362 S2 -0.0456008000 3 C8_0 C -0.3301269596 0.8246947682 0.1060024438 C3 0.4517458000 2 C11_0 C -0.2295213539 0.7970335834 0.1634543546 C3 0.0995224000 2 N0_0 N -0.3889918085 0.8219528490 0.0917109678 N -0.5066723000 2 C9_0 C -0.2907686648 0.9540706957 0.0731761413 C3 -0.4854364000 2 C1_0 C -0.1771519267 0.7359250528 0.2091005731 C4 -0.1639421000 3 C10_0 C -0.2338108980 0.9367594682 0.1069451226 C3 -0.1193350000 2 C2_0 C -0.4287353503 0.6918199771 0.1036594600 C3 0.4659746000 2 H0_0 H -0.4098697888 0.9341895773 0.0836307821 H 0.3325750000 0 C0_0 C -0.3081293721 1.0870807915 0.0155140300 C2 0.5043514000 1 H1_0 H -0.1617767329 0.6126948946 0.1809285426 H 0.0677642000 0 H2_0 H -0.1873362512 0.7274491202 0.2912369369 H 0.0677642000 0 H3_0 H -0.1399975558 0.8235942391 0.1912778313 H 0.0677642000 0 H8_0 H -0.1980863795 1.0273689965 0.0891607447 H 0.1201610000 0 C3_0 C -0.4917831571 0.7203384137 0.1215893930 C3 -0.3694294000 2 C7_0 C -0.4093980182 0.5249452197 0.0984560558 C3 -0.1393062000 2 N2_0 N -0.3246051492 1.1966104013 -0.0310504759 N -0.4826460000 1 N1_0 N -0.5164857843 0.8850343993 0.1326598191 N 0.6580224000 2 C4_0 C -0.5323182216 0.5868425804 0.1335415837 C3 -0.0094750000 2 C6_0 C -0.4499050703 0.3952371745 0.1103677969 C3 -0.1201610000 2 H7_0 H -0.3618753296 0.4979077452 0.0810127391 H 0.1201610000 0 O0_0 O -0.4833547302 1.0077126516 0.1039886848 O1 -0.3770620000 2 O1_0 O -0.5695827884 0.9033458213 0.1709263172 O1 -0.3770620000 2 C5_0 C -0.5117314952 0.4249338363 0.1282476820 C3 -0.1201610000 2 H4_0 H -0.5797855570 0.6167239408 0.1460874096 H 0.1201610000 0 H6_0 H -0.4334167454 0.2681228315 0.1037648474 H 0.1201610000 0 H5_0 H -0.5425130306 0.3201146194 0.1365431673 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2040 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 15.2950150566 _cell_length_b 11.1935401894 _cell_length_c 7.0741321970 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1890657062 0.7184998571 0.9284391560 S2 -0.0456008000 3 C8_0 C -0.0813023533 0.6994069111 0.8616966327 C3 0.4517458000 2 C11_0 C -0.1764729780 0.8712876933 0.9617678405 C3 0.0995224000 2 N0_0 N -0.0419172118 0.5918865863 0.8230940365 N -0.5066723000 2 C9_0 C -0.0372350913 0.8092928809 0.8649325856 C3 -0.4854364000 2 C1_0 C -0.2537681699 0.9471436202 1.0074998986 C4 -0.1639421000 3 C10_0 C -0.0922003841 0.9055371611 0.9249406892 C3 -0.1193350000 2 C2_0 C -0.0788368357 0.4804140332 0.8022214253 C3 0.4659746000 2 H0_0 H 0.0255427810 0.5885172241 0.8248936129 H 0.3325750000 0 C0_0 C 0.0507569803 0.8226729088 0.8102657271 C2 0.5043514000 1 H1_0 H -0.2951930822 0.9614996772 0.8825376131 H 0.0677642000 0 H2_0 H -0.2314135567 1.0347044077 1.0576594331 H 0.0677642000 0 H3_0 H -0.2954936050 0.9067376526 1.1160871828 H 0.0677642000 0 H8_0 H -0.0696800462 0.9973034297 0.9377698700 H 0.1201610000 0 C3_0 C -0.0265002546 0.3747992389 0.8164034312 C3 -0.3694294000 2 C7_0 C -0.1688439311 0.4638446504 0.7672548815 C3 -0.1393062000 2 N2_0 N 0.1235696451 0.8339955315 0.7619026467 N -0.4826460000 1 N1_0 N 0.0659922911 0.3787316826 0.8506413317 N 0.6580224000 2 C4_0 C -0.0642220261 0.2608234889 0.7999870266 C3 -0.0094750000 2 C6_0 C -0.2047232879 0.3508848112 0.7504703674 C3 -0.1201610000 2 H7_0 H -0.2112194421 0.5407367584 0.7468836569 H 0.1201610000 0 O0_0 O 0.1061769599 0.4770055730 0.8297183580 O1 -0.3770620000 2 O1_0 O 0.1045446554 0.2855702200 0.8989080471 O1 -0.3770620000 2 C5_0 C -0.1527168678 0.2481389122 0.7676927610 C3 -0.1201610000 2 H4_0 H -0.0206955132 0.1843659383 0.8120180296 H 0.1201610000 0 H6_0 H -0.2743619662 0.3416864314 0.7221450894 H 0.1201610000 0 H5_0 H -0.1821224117 0.1601210230 0.7539544295 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2041 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 5.0376043802 _cell_length_b 22.4418481186 _cell_length_c 5.6676446634 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.8007325219 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1422627472 0.0147240174 0.7801529917 S2 -0.0456008000 3 C8_0 C -0.3198404772 -0.0285068842 0.6167593676 C3 0.4517458000 2 C11_0 C -0.2244270880 0.0807540498 0.6536693710 C3 0.0995224000 2 N0_0 N -0.3468090560 -0.0892576021 0.6230252434 N -0.5066723000 2 C9_0 C -0.4394860964 0.0080108154 0.4684420732 C3 -0.4854364000 2 C1_0 C -0.1259373595 0.1387006902 0.7305902645 C4 -0.1639421000 3 C10_0 C -0.3826865567 0.0698843682 0.4916077142 C3 -0.1193350000 2 C2_0 C -0.2414780717 -0.1320337689 0.7480860054 C3 0.4659746000 2 H0_0 H -0.4640858213 -0.1078894011 0.5141294976 H 0.3325750000 0 C0_0 C -0.6006554655 -0.0154006741 0.3180185951 C2 0.5043514000 1 H1_0 H 0.0977274188 0.1425418754 0.6791400227 H 0.0677642000 0 H2_0 H -0.1877696294 0.1443090357 0.9286126567 H 0.0677642000 0 H3_0 H -0.2137859141 0.1754774519 0.6458139485 H 0.0677642000 0 H8_0 H -0.4592753094 0.1049321564 0.3920281688 H 0.1201610000 0 C3_0 C -0.2939966582 -0.1941292565 0.7163444165 C3 -0.3694294000 2 C7_0 C -0.0767496371 -0.1181885068 0.9113967527 C3 -0.1393062000 2 N2_0 N -0.7353227088 -0.0362140086 0.1958610178 N -0.4826460000 1 N1_0 N -0.4583959993 -0.2148239885 0.5571377388 N 0.6580224000 2 C4_0 C -0.1834311163 -0.2380844511 0.8428987710 C3 -0.0094750000 2 C6_0 C 0.0293623979 -0.1621178704 1.0340152915 C3 -0.1201610000 2 H7_0 H -0.0276510347 -0.0723848978 0.9462503724 H 0.1201610000 0 O0_0 O -0.5706781261 -0.1772226204 0.4445963019 O1 -0.3770620000 2 O1_0 O -0.4881899673 -0.2695772486 0.5321868315 O1 -0.3770620000 2 C5_0 C -0.0230256518 -0.2225634477 1.0005365985 C3 -0.1201610000 2 H4_0 H -0.2295488169 -0.2843725472 0.8119783801 H 0.1201610000 0 H6_0 H 0.1554348442 -0.1490034137 1.1578316664 H 0.1201610000 0 H5_0 H 0.0619620591 -0.2565390933 1.0983859932 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2042 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.1628087343 _cell_length_b 16.3775958041 _cell_length_c 20.5099454400 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6818507801 0.2210379719 0.3884979651 S2 -0.0456008000 3 C8_0 C 0.7963628456 0.1288659525 0.3777632856 C3 0.4517458000 2 C11_0 C 0.7340668995 0.2541950674 0.3100869578 C3 0.0995224000 2 N0_0 N 0.8034546292 0.0657917436 0.4217751873 N -0.5066723000 2 C9_0 C 0.8735769947 0.1251039727 0.3150068578 C3 -0.4854364000 2 C1_0 C 0.6730973410 0.3363643532 0.2873707259 C4 -0.1639421000 3 C10_0 C 0.8346799000 0.1963759662 0.2772400810 C3 -0.1193350000 2 C2_0 C 0.7468037564 0.0617999421 0.4855932078 C3 0.4659746000 2 H0_0 H 0.8469340760 0.0094033512 0.4047807372 H 0.3325750000 0 C0_0 C 0.9760963507 0.0584220213 0.2905984030 C2 0.5043514000 1 H1_0 H 0.5303571179 0.3513612608 0.3025054049 H 0.0677642000 0 H2_0 H 0.6792547399 0.3388792860 0.2339894007 H 0.0677642000 0 H3_0 H 0.7635830388 0.3853011273 0.3058295574 H 0.0677642000 0 H8_0 H 0.8817204916 0.2035509628 0.2271503498 H 0.1201610000 0 C3_0 C 0.7429669008 -0.0148121164 0.5195959449 C3 -0.3694294000 2 C7_0 C 0.6915146470 0.1315029925 0.5214108335 C3 -0.1393062000 2 N2_0 N 1.0632823038 0.0043242372 0.2690104212 N -0.4826460000 1 N1_0 N 0.8032663466 -0.0900155188 0.4904729761 N 0.6580224000 2 C4_0 C 0.6790876146 -0.0193494548 0.5842885951 C3 -0.0094750000 2 C6_0 C 0.6290413032 0.1253429584 0.5850770968 C3 -0.1201610000 2 H7_0 H 0.7016174991 0.1920020899 0.4998487979 H 0.1201610000 0 O0_0 O 0.8616007895 -0.0894230805 0.4320616680 O1 -0.3770620000 2 O1_0 O 0.7985822278 -0.1541854917 0.5230577978 O1 -0.3770620000 2 C5_0 C 0.6198302970 0.0495870804 0.6170062407 C3 -0.1201610000 2 H4_0 H 0.6783171318 -0.0790311265 0.6075413359 H 0.1201610000 0 H6_0 H 0.5871631728 0.1810766485 0.6103027091 H 0.1201610000 0 H5_0 H 0.5704732935 0.0445875990 0.6670701531 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2043 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.2593885059 _cell_length_b 8.0254429801 _cell_length_c 20.5628547299 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3540743714 0.4320576811 0.1695728373 S2 -0.0456008000 3 C8_0 C 0.1468221795 0.3462054647 0.1935345560 C3 0.4517458000 2 C11_0 C 0.3012799452 0.4170566146 0.0876645288 C3 0.0995224000 2 N0_0 N 0.1223351051 0.3132607279 0.2588530914 N -0.5066723000 2 C9_0 C 0.0381169333 0.3095741517 0.1392180530 C3 -0.4854364000 2 C1_0 C 0.4356210180 0.4707254830 0.0370955381 C4 -0.1639421000 3 C10_0 C 0.1280127476 0.3531008066 0.0794718138 C3 -0.1193350000 2 C2_0 C -0.0290035588 0.3381339541 0.2975685163 C3 0.4659746000 2 H0_0 H 0.2340237779 0.2730001125 0.2856151420 H 0.3325750000 0 C0_0 C -0.1297284926 0.2210156192 0.1407282041 C2 0.5043514000 1 H1_0 H 0.5654951365 0.4008989659 0.0406646369 H 0.0677642000 0 H2_0 H 0.4713284071 0.6029539000 0.0419996919 H 0.0677642000 0 H3_0 H 0.3760304362 0.4510562713 -0.0113368424 H 0.0677642000 0 H8_0 H 0.0648885620 0.3352192926 0.0320265671 H 0.1201610000 0 C3_0 C -0.0243995452 0.2931194651 0.3649929781 C3 -0.3694294000 2 C7_0 C -0.1916753337 0.4138187803 0.2743666441 C3 -0.1393062000 2 N2_0 N -0.2668556821 0.1440914709 0.1399213532 N -0.4826460000 1 N1_0 N 0.1315168384 0.2133760684 0.3941892312 N 0.6580224000 2 C4_0 C -0.1746885951 0.3279985900 0.4059773781 C3 -0.0094750000 2 C6_0 C -0.3373779835 0.4477404879 0.3156664911 C3 -0.1201610000 2 H7_0 H -0.1994649004 0.4504856293 0.2235414191 H 0.1201610000 0 O0_0 O 0.2751270138 0.1870965622 0.3603757155 O1 -0.3770620000 2 O1_0 O 0.1237940524 0.1697075259 0.4522278165 O1 -0.3770620000 2 C5_0 C -0.3299611920 0.4057870145 0.3819584963 C3 -0.1201610000 2 H4_0 H -0.1651350680 0.2929797637 0.4568986724 H 0.1201610000 0 H6_0 H -0.4594556054 0.5110510936 0.2971592109 H 0.1201610000 0 H5_0 H -0.4456019950 0.4342957314 0.4137338898 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2044 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2819818372 _cell_length_b 12.4244375313 _cell_length_c 13.5542609824 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7519328420 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2351522969 0.1946302173 -0.0440452081 S2 -0.0456008000 3 C8_0 C -0.2227753238 0.0749168781 0.0202724416 C3 0.4517458000 2 C11_0 C -0.1565289453 0.2703802689 0.0550015671 C3 0.0995224000 2 N0_0 N -0.2641029387 -0.0259371534 -0.0138994942 N -0.5066723000 2 C9_0 C -0.1579311588 0.0943550511 0.1161525720 C3 -0.4854364000 2 C1_0 C -0.1284285981 0.3883263961 0.0422900383 C4 -0.1639421000 3 C10_0 C -0.1215680051 0.2057707941 0.1344793761 C3 -0.1193350000 2 C2_0 C -0.3271794877 -0.0613107741 -0.1034055658 C3 0.4659746000 2 H0_0 H -0.2378308773 -0.0902160888 0.0330011026 H 0.3325750000 0 C0_0 C -0.1284901450 0.0093835319 0.1831181127 C2 0.5043514000 1 H1_0 H -0.2552943671 0.4304435019 0.0212435349 H 0.0677642000 0 H2_0 H -0.0254295384 0.4040698642 -0.0154602128 H 0.0677642000 0 H3_0 H -0.0774316448 0.4225117797 0.1115547400 H 0.0677642000 0 H8_0 H -0.0681384409 0.2365254538 0.2038775808 H 0.1201610000 0 C3_0 C -0.3509300746 -0.1743301016 -0.1211415384 C3 -0.3694294000 2 C7_0 C -0.3724833851 0.0086696380 -0.1816364447 C3 -0.1393062000 2 N2_0 N -0.1034758689 -0.0646301835 0.2349815919 N -0.4826460000 1 N1_0 N -0.3211113634 -0.2538710784 -0.0460766414 N 0.6580224000 2 C4_0 C -0.4061017675 -0.2120565080 -0.2140766415 C3 -0.0094750000 2 C6_0 C -0.4305094630 -0.0300298364 -0.2720775034 C3 -0.1201610000 2 H7_0 H -0.3611858650 0.0951288405 -0.1715720598 H 0.1201610000 0 O0_0 O -0.2525702207 -0.2250992290 0.0356478273 O1 -0.3770620000 2 O1_0 O -0.3639807767 -0.3493048601 -0.0617057592 O1 -0.3770620000 2 C5_0 C -0.4444910806 -0.1409531301 -0.2895258678 C3 -0.1201610000 2 H4_0 H -0.4126897003 -0.2986620647 -0.2246593802 H 0.1201610000 0 H6_0 H -0.4653211511 0.0269965215 -0.3301657907 H 0.1201610000 0 H5_0 H -0.4819162915 -0.1707093748 -0.3620737287 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2045 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.7717370817 _cell_length_b 3.8922256112 _cell_length_c 39.4307115470 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.8290727240 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3602848525 0.9525442524 -0.0857599318 S2 -0.0456008000 3 C8_0 C 0.4591371627 0.8539407700 -0.0988758150 C3 0.4517458000 2 C11_0 C 0.4032396801 1.1200577091 -0.0472101828 C3 0.0995224000 2 N0_0 N 0.4758746727 0.6981866937 -0.1287589862 N -0.5066723000 2 C9_0 C 0.5235540679 0.9570356851 -0.0741850487 C3 -0.4854364000 2 C1_0 C 0.3464720733 1.2462453293 -0.0215142572 C4 -0.1639421000 3 C10_0 C 0.4902091681 1.1070626144 -0.0450476021 C3 -0.1193350000 2 C2_0 C 0.4231875184 0.5751263181 -0.1555406909 C3 0.4659746000 2 H0_0 H 0.5392923046 0.6512250332 -0.1323414658 H 0.3325750000 0 C0_0 C 0.6108083094 0.9071993318 -0.0777008002 C2 0.5043514000 1 H1_0 H 0.3843772217 1.3748562196 -0.0006255115 H 0.0677642000 0 H2_0 H 0.3117804813 1.0340777565 -0.0104635182 H 0.0677642000 0 H3_0 H 0.2984317491 1.4255406408 -0.0328919972 H 0.0677642000 0 H8_0 H 0.5301800184 1.2004335063 -0.0231653353 H 0.1201610000 0 C3_0 C 0.4588048697 0.4074895903 -0.1835072371 C3 -0.3694294000 2 C7_0 C 0.3336452249 0.6026005417 -0.1574375538 C3 -0.1393062000 2 N2_0 N 0.6833044223 0.8617373636 -0.0805332850 N -0.4826460000 1 N1_0 N 0.5482266327 0.3374321317 -0.1837185230 N 0.6580224000 2 C4_0 C 0.4064864881 0.2923800670 -0.2118404132 C3 -0.0094750000 2 C6_0 C 0.2830379407 0.4842306823 -0.1854089575 C3 -0.1201610000 2 H7_0 H 0.3023211245 0.7211551310 -0.1368908627 H 0.1201610000 0 O0_0 O 0.5737761084 0.1594688136 -0.2071098315 O1 -0.3770620000 2 O1_0 O 0.5995251037 0.4519988271 -0.1599092658 O1 -0.3770620000 2 C5_0 C 0.3193321437 0.3323431828 -0.2130539191 C3 -0.1201610000 2 H4_0 H 0.4363567606 0.1708982527 -0.2326001214 H 0.1201610000 0 H6_0 H 0.2142714417 0.5143148986 -0.1858265435 H 0.1201610000 0 H5_0 H 0.2793718118 0.2415972409 -0.2350978704 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2046 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 19.5686637928 _cell_length_b 8.1653551923 _cell_length_c 7.7626257222 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.1223716074 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4562694594 -0.3483684432 0.4059506901 S2 -0.0456008000 3 C8_0 C -0.4759584257 -0.1461422828 0.3566146599 C3 0.4517458000 2 C11_0 C -0.3792670143 -0.2986820517 0.5401586909 C3 0.0995224000 2 N0_0 N -0.5327383793 -0.0876997818 0.2473501626 N -0.5066723000 2 C9_0 C -0.4246443685 -0.0431064426 0.4456666204 C3 -0.4854364000 2 C1_0 C -0.3340542399 -0.4280856560 0.6330094547 C4 -0.1639421000 3 C10_0 C -0.3699502239 -0.1326114671 0.5478596301 C3 -0.1193350000 2 C2_0 C -0.5853251257 -0.1658831764 0.1408078709 C3 0.4659746000 2 H0_0 H -0.5368226917 0.0384939357 0.2334200099 H 0.3325750000 0 C0_0 C -0.4286627993 0.1289750082 0.4390365847 C2 0.5043514000 1 H1_0 H -0.3621419420 -0.4995414092 0.7192216690 H 0.0677642000 0 H2_0 H -0.2892089590 -0.3697914788 0.7121827613 H 0.0677642000 0 H3_0 H -0.3156718740 -0.5152019724 0.5425692989 H 0.0677642000 0 H8_0 H -0.3255016104 -0.0743172085 0.6259887911 H 0.1201610000 0 C3_0 C -0.6386284195 -0.0720604710 0.0364581065 C3 -0.3694294000 2 C7_0 C -0.5908631963 -0.3381973319 0.1265143790 C3 -0.1393062000 2 N2_0 N -0.4331168127 0.2720335013 0.4361450503 N -0.4826460000 1 N1_0 N -0.6398143811 0.1032599011 0.0375385526 N 0.6580224000 2 C4_0 C -0.6926097099 -0.1503801888 -0.0745026457 C3 -0.0094750000 2 C6_0 C -0.6443558516 -0.4126710131 0.0162165053 C3 -0.1201610000 2 H7_0 H -0.5520442036 -0.4161944697 0.2014229176 H 0.1201610000 0 O0_0 O -0.5899442436 0.1813528495 0.1251792500 O1 -0.3770620000 2 O1_0 O -0.6899327944 0.1772051999 -0.0480390795 O1 -0.3770620000 2 C5_0 C -0.6957123937 -0.3188288250 -0.0859191932 C3 -0.1201610000 2 H4_0 H -0.7311981738 -0.0736243783 -0.1516842742 H 0.1201610000 0 H6_0 H -0.6460317485 -0.5460085226 0.0094174029 H 0.1201610000 0 H5_0 H -0.7373934873 -0.3776613424 -0.1738477452 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2047 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 21.0210050417 _cell_length_b 3.8202760794 _cell_length_c 15.3303437133 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.1487389911 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1740226761 1.0253192366 -0.4492552898 S2 -0.0456008000 3 C8_0 C -0.1937264375 0.9071566446 -0.5602441533 C3 0.4517458000 2 C11_0 C -0.0930420368 0.9157469961 -0.4418187467 C3 0.0995224000 2 N0_0 N -0.2535349606 0.9532172955 -0.6143533008 N -0.5066723000 2 C9_0 C -0.1387582967 0.7885919713 -0.5900103863 C3 -0.4854364000 2 C1_0 C -0.0461259157 0.9463174289 -0.3558391662 C4 -0.1639421000 3 C10_0 C -0.0818719919 0.7969099727 -0.5217770580 C3 -0.1193350000 2 C2_0 C -0.3139352465 0.9083377955 -0.5941713180 C3 0.4659746000 2 H0_0 H -0.2556065213 1.0325842892 -0.6792699280 H 0.3325750000 0 C0_0 C -0.1404744461 0.6631574654 -0.6769498634 C2 0.5043514000 1 H1_0 H -0.0384471183 1.2198287930 -0.3343381389 H 0.0677642000 0 H2_0 H 0.0008049446 0.8349439605 -0.3626447082 H 0.0677642000 0 H3_0 H -0.0641360849 0.8065991550 -0.3028830422 H 0.0677642000 0 H8_0 H -0.0345468545 0.7111577187 -0.5319863597 H 0.1201610000 0 C3_0 C -0.3711808319 1.0086336008 -0.6558426634 C3 -0.3694294000 2 C7_0 C -0.3226645532 0.7593351804 -0.5129550759 C3 -0.1393062000 2 N2_0 N -0.1418273351 0.5533093374 -0.7486125483 N -0.4826460000 1 N1_0 N -0.3686066066 1.1741787136 -0.7392848489 N 0.6580224000 2 C4_0 C -0.4329120260 0.9553806783 -0.6357975710 C3 -0.0094750000 2 C6_0 C -0.3838828321 0.7078995105 -0.4944869938 C3 -0.1201610000 2 H7_0 H -0.2804359996 0.6779840379 -0.4643183914 H 0.1201610000 0 O0_0 O -0.3146649455 1.2011564508 -0.7637712795 O1 -0.3770620000 2 O1_0 O -0.4194796697 1.2928977783 -0.7853744298 O1 -0.3770620000 2 C5_0 C -0.4395288861 0.8035760559 -0.5563795656 C3 -0.1201610000 2 H4_0 H -0.4752124421 1.0390475232 -0.6837162952 H 0.1201610000 0 H6_0 H -0.3882742889 0.5923980662 -0.4309040600 H 0.1201610000 0 H5_0 H -0.4877411875 0.7599883862 -0.5424440097 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2048 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.7824024629 _cell_length_b 13.0225467986 _cell_length_c 12.5584588938 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.4581570602 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2111838429 0.4735207805 0.1691597064 S2 -0.0456008000 3 C8_0 C -0.2970385594 0.5408935181 0.2591200982 C3 0.4517458000 2 C11_0 C -0.2872855350 0.5632003498 0.0620334072 C3 0.0995224000 2 N0_0 N -0.2846149360 0.5162043363 0.3673283672 N -0.5066723000 2 C9_0 C -0.3828711809 0.6307716861 0.2060785111 C3 -0.4854364000 2 C1_0 C -0.2544708135 0.5458159560 -0.0473401724 C4 -0.1639421000 3 C10_0 C -0.3759978500 0.6422483339 0.0943011145 C3 -0.1193350000 2 C2_0 C -0.2038459567 0.4362349791 0.4354764877 C3 0.4659746000 2 H0_0 H -0.3397949402 0.5683327719 0.4099119103 H 0.3325750000 0 C0_0 C -0.4652505826 0.6996165555 0.2615267391 C2 0.5043514000 1 H1_0 H -0.2914688517 0.4676201478 -0.0790260951 H 0.0677642000 0 H2_0 H -0.1113768056 0.5569560363 -0.0408202804 H 0.0677642000 0 H3_0 H -0.3362168383 0.5996993510 -0.1101433416 H 0.0677642000 0 H8_0 H -0.4365405225 0.7064687644 0.0398799801 H 0.1201610000 0 C3_0 C -0.2022647361 0.4332011121 0.5501063204 C3 -0.3694294000 2 C7_0 C -0.1167120955 0.3542762696 0.3995125640 C3 -0.1393062000 2 N2_0 N -0.5314576040 0.7541387740 0.3117687203 N -0.4826460000 1 N1_0 N -0.2830836161 0.5119076222 0.5987545986 N 0.6580224000 2 C4_0 C -0.1179181975 0.3521476151 0.6213718348 C3 -0.0094750000 2 C6_0 C -0.0312453256 0.2763298941 0.4718600956 C3 -0.1201610000 2 H7_0 H -0.1180721983 0.3510561853 0.3128445446 H 0.1201610000 0 O0_0 O -0.3598658744 0.5875009750 0.5386975431 O1 -0.3770620000 2 O1_0 O -0.2757078729 0.5050246838 0.6990379794 O1 -0.3770620000 2 C5_0 C -0.0310650583 0.2744889650 0.5836796423 C3 -0.1201610000 2 H4_0 H -0.1233393434 0.3534796149 0.7067476448 H 0.1201610000 0 H6_0 H 0.0372334839 0.2160729555 0.4404377732 H 0.1201610000 0 H5_0 H 0.0375202906 0.2132464548 0.6402555898 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2049 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3827315241 _cell_length_b 22.4418362444 _cell_length_c 6.6081532516 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.8895724863 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3041973659 0.4419125388 -0.2563071255 S2 -0.0456008000 3 C8_0 C -0.1304503783 0.4826511340 -0.2500231668 C3 0.4517458000 2 C11_0 C -0.2066831787 0.3745757915 -0.2283806600 C3 0.0995224000 2 N0_0 N -0.1149976437 0.5433861817 -0.2641497534 N -0.5066723000 2 C9_0 C 0.0001348961 0.4443036646 -0.2291972500 C3 -0.4854364000 2 C1_0 C -0.3001279779 0.3180942133 -0.2265484121 C4 -0.1639421000 3 C10_0 C -0.0461208929 0.3830348418 -0.2151753510 C3 -0.1193350000 2 C2_0 C -0.2268093192 0.5877033798 -0.2726264607 C3 0.4659746000 2 H0_0 H -0.0001880264 0.5605680675 -0.2669297494 H 0.3325750000 0 C0_0 C 0.1583817803 0.4653283373 -0.2285300412 C2 0.5043514000 1 H1_0 H -0.3468599250 0.3098535041 -0.3753443151 H 0.0677642000 0 H2_0 H -0.4025925197 0.3195697400 -0.1129166603 H 0.0677642000 0 H3_0 H -0.2228899873 0.2805727367 -0.1918583531 H 0.0677642000 0 H8_0 H 0.0376429734 0.3466588680 -0.1975721310 H 0.1201610000 0 C3_0 C -0.1775169890 0.6486060221 -0.3012950381 C3 -0.3694294000 2 C7_0 C -0.3932711142 0.5767200493 -0.2565330134 C3 -0.1393062000 2 N2_0 N 0.2891023531 0.4839661722 -0.2308533981 N -0.4826460000 1 N1_0 N -0.0127245408 0.6662420673 -0.3215550535 N 0.6580224000 2 C4_0 C -0.2911175147 0.6944076591 -0.3135186932 C3 -0.0094750000 2 C6_0 C -0.5028976612 0.6223612599 -0.2682773232 C3 -0.1201610000 2 H7_0 H -0.4401244944 0.5319333119 -0.2324914226 H 0.1201610000 0 O0_0 O 0.0942953634 0.6282301045 -0.2896363721 O1 -0.3770620000 2 O1_0 O 0.0219764675 0.7185140923 -0.3714402656 O1 -0.3770620000 2 C5_0 C -0.4526670124 0.6817571456 -0.2966764998 C3 -0.1201610000 2 H4_0 H -0.2468599318 0.7396685923 -0.3356697205 H 0.1201610000 0 H6_0 H -0.6300230301 0.6117154850 -0.2548810053 H 0.1201610000 0 H5_0 H -0.5401353119 0.7173516148 -0.3041822316 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2050 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.0995122475 _cell_length_b 4.0224495327 _cell_length_c 24.7475878394 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.3770258266 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0020972808 0.8743098824 0.1752717262 S2 -0.0456008000 3 C8_0 C 0.1139771923 0.6785823781 0.1345215969 C3 0.4517458000 2 C11_0 C -0.0735252642 0.9004970649 0.1217270249 C3 0.0995224000 2 N0_0 N 0.1984436496 0.5704058722 0.1595858179 N -0.5066723000 2 C9_0 C 0.0977796294 0.6371642311 0.0807048647 C3 -0.4854364000 2 C1_0 C -0.1901229790 1.0419158580 0.1307280425 C4 -0.1639421000 3 C10_0 C -0.0086075293 0.7692479543 0.0742058355 C3 -0.1193350000 2 C2_0 C 0.3132941428 0.5518580495 0.1389807351 C3 0.4659746000 2 H0_0 H 0.1763367627 0.4766801087 0.1993833093 H 0.3325750000 0 C0_0 C 0.1705548611 0.4544064557 0.0389198218 C2 0.5043514000 1 H1_0 H -0.1978773022 1.2773982495 0.1537088238 H 0.0677642000 0 H2_0 H -0.2529863403 0.8701682476 0.1548025193 H 0.0677642000 0 H3_0 H -0.2118723030 1.0835538780 0.0904874443 H 0.0677642000 0 H8_0 H -0.0370233058 0.7590811821 0.0354668946 H 0.1201610000 0 C3_0 C 0.3841138722 0.3818070527 0.1694440919 C3 -0.3694294000 2 C7_0 C 0.3669627309 0.7033656835 0.0886152053 C3 -0.1393062000 2 N2_0 N 0.2281795354 0.2955396687 0.0041595552 N -0.4826460000 1 N1_0 N 0.3392079763 0.2133585500 0.2206244998 N 0.6580224000 2 C4_0 C 0.5019918597 0.3675121481 0.1495919847 C3 -0.0094750000 2 C6_0 C 0.4831402018 0.6834626542 0.0696459437 C3 -0.1201610000 2 H7_0 H 0.3163010817 0.8437453000 0.0652265362 H 0.1201610000 0 O0_0 O 0.2340883286 0.2389426622 0.2425845316 O1 -0.3770620000 2 O1_0 O 0.4027478285 0.0412596725 0.2423823872 O1 -0.3770620000 2 C5_0 C 0.5516367150 0.5151317540 0.0998525950 C3 -0.1201610000 2 H4_0 H 0.5516219323 0.2382437077 0.1747207555 H 0.1201610000 0 H6_0 H 0.5229503478 0.8044280261 0.0308669528 H 0.1201610000 0 H5_0 H 0.6427489379 0.5050822918 0.0838296611 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2051 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 14.8575544194 _cell_length_b 11.6136940453 _cell_length_c 6.9537998827 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3875886916 0.9977298906 0.0916936998 S2 -0.0456008000 3 C8_0 C -0.3044427019 0.8938559235 0.0806017729 C3 0.4517458000 2 C11_0 C -0.3104379493 1.1094501116 0.1186394997 C3 0.0995224000 2 N0_0 N -0.3144791232 0.7782059482 0.0508354588 N -0.5066723000 2 C9_0 C -0.2193162964 0.9456790499 0.0967457435 C3 -0.4854364000 2 C1_0 C -0.3418926883 1.2309679039 0.1348914843 C4 -0.1639421000 3 C10_0 C -0.2243117211 1.0674241792 0.1182979890 C3 -0.1193350000 2 C2_0 C -0.3889019857 0.7094116350 0.0375063054 C3 0.4659746000 2 H0_0 H -0.2563907046 0.7315137412 0.0209275263 H 0.3325750000 0 C0_0 C -0.1391033110 0.8810794073 0.0886239718 C2 0.5043514000 1 H1_0 H -0.4148722376 1.2361587186 0.1563818921 H 0.0677642000 0 H2_0 H -0.3255080422 1.2806678767 0.0042255031 H 0.0677642000 0 H3_0 H -0.3083870201 1.2754223341 0.2544864752 H 0.0677642000 0 H8_0 H -0.1648903948 1.1212172243 0.1333793014 H 0.1201610000 0 C3_0 C -0.3799956732 0.5930384205 -0.0290921768 C3 -0.3694294000 2 C7_0 C -0.4762881260 0.7471066406 0.0867061495 C3 -0.1393062000 2 N2_0 N -0.0737063792 0.8248400302 0.0805056210 N -0.4826460000 1 N1_0 N -0.2955228201 0.5452253180 -0.0861344358 N 0.6580224000 2 C4_0 C -0.4559133728 0.5215473360 -0.0460931941 C3 -0.0094750000 2 C6_0 C -0.5499120375 0.6752295195 0.0660509657 C3 -0.1201610000 2 H7_0 H -0.4853112991 0.8327071414 0.1472253730 H 0.1201610000 0 O0_0 O -0.2238630142 0.6033728593 -0.0604777802 O1 -0.3770620000 2 O1_0 O -0.2928748115 0.4479789684 -0.1620855613 O1 -0.3770620000 2 C5_0 C -0.5406617775 0.5619857652 -0.0018161619 C3 -0.1201610000 2 H4_0 H -0.4458901543 0.4336216601 -0.0945193592 H 0.1201610000 0 H6_0 H -0.6165090534 0.7055972194 0.1075617836 H 0.1201610000 0 H5_0 H -0.5992719390 0.5064349306 -0.0166877999 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2052 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.5598487922 _cell_length_b 9.0297229537 _cell_length_c 18.7691573744 _cell_angle_alpha 90.0000000000 _cell_angle_beta 136.3803285644 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1390725946 0.4208235112 -0.3660337040 S2 -0.0456008000 3 C8_0 C -0.1610011430 0.6071893992 -0.3703976303 C3 0.4517458000 2 C11_0 C -0.2021691418 0.3690115648 -0.3406876643 C3 0.0995224000 2 N0_0 N -0.1264909468 0.7233207289 -0.3823693416 N -0.5066723000 2 C9_0 C -0.2182315723 0.6267914932 -0.3554878903 C3 -0.4854364000 2 C1_0 C -0.2080162906 0.2106645123 -0.3238228932 C4 -0.1639421000 3 C10_0 C -0.2400214972 0.4904039245 -0.3378592517 C3 -0.1193350000 2 C2_0 C -0.0653163191 0.7288938801 -0.3903688935 C3 0.4659746000 2 H0_0 H -0.1442801751 0.8291213004 -0.3795521716 H 0.3325750000 0 C0_0 C -0.2476930666 0.7656670438 -0.3530026165 C2 0.5043514000 1 H1_0 H -0.1380911724 0.1585993419 -0.2666585129 H 0.0677642000 0 H2_0 H -0.2512640509 0.1450990199 -0.3949787268 H 0.0677642000 0 H3_0 H -0.2394861805 0.2028774653 -0.2956048790 H 0.0677642000 0 H8_0 H -0.2795043581 0.4841518421 -0.3195680911 H 0.1201610000 0 C3_0 C -0.0366099828 0.8693271540 -0.3962391439 C3 -0.3694294000 2 C7_0 C -0.0277960912 0.6013184616 -0.3938326780 C3 -0.1393062000 2 N2_0 N -0.2738464261 0.8793322712 -0.3509930960 N -0.4826460000 1 N1_0 N -0.0660868784 1.0084089574 -0.3898719349 N 0.6580224000 2 C4_0 C 0.0227897597 0.8766209809 -0.4089587708 C3 -0.0094750000 2 C6_0 C 0.0317652493 0.6113989769 -0.4047880988 C3 -0.1201610000 2 H7_0 H -0.0460569026 0.4918531386 -0.3886305097 H 0.1201610000 0 O0_0 O -0.0384101773 1.1261837508 -0.3954316553 O1 -0.3770620000 2 O1_0 O -0.1197539879 1.0086136012 -0.3782843822 O1 -0.3770620000 2 C5_0 C 0.0559426635 0.7494093741 -0.4148094382 C3 -0.1201610000 2 H4_0 H 0.0419163191 0.9860461821 -0.4131540882 H 0.1201610000 0 H6_0 H 0.0604360977 0.5103435539 -0.4052520056 H 0.1201610000 0 H5_0 H 0.1004871063 0.7564046015 -0.4265408411 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2053 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2119463163 _cell_length_b 9.5352564466 _cell_length_c 15.8274042392 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.3479451821 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1409306381 0.7201901957 -0.5056844338 S2 -0.0456008000 3 C8_0 C -0.3479498608 0.6858888937 -0.5308948837 C3 0.4517458000 2 C11_0 C -0.1720125747 0.8536544046 -0.4350090097 C3 0.0995224000 2 N0_0 N -0.4214015857 0.5863896548 -0.5866709353 N -0.5066723000 2 C9_0 C -0.4386400875 0.7765564030 -0.4853469753 C3 -0.4854364000 2 C1_0 C -0.0284431148 0.9326910014 -0.3893888625 C4 -0.1639421000 3 C10_0 C -0.3364434855 0.8707248815 -0.4310792472 C3 -0.1193350000 2 C2_0 C -0.3592671992 0.4992182292 -0.6430878084 C3 0.4659746000 2 H0_0 H -0.5483658960 0.5770418214 -0.5919435358 H 0.3325750000 0 C0_0 C -0.6117341917 0.7728515297 -0.4960642696 C2 0.5043514000 1 H1_0 H -0.0503969394 1.0460549880 -0.3958786661 H 0.0677642000 0 H2_0 H 0.0852020781 0.9077926760 -0.4149563989 H 0.0677642000 0 H3_0 H -0.0088331975 0.9074527761 -0.3209107231 H 0.0677642000 0 H8_0 H -0.3845887071 0.9491053359 -0.3912742439 H 0.1201610000 0 C3_0 C -0.4680374525 0.4132293331 -0.7004985274 C3 -0.3694294000 2 C7_0 C -0.1893713705 0.4879772606 -0.6483545078 C3 -0.1393062000 2 N2_0 N -0.7556911364 0.7655828814 -0.5077869265 N -0.4826460000 1 N1_0 N -0.6437030242 0.4158552199 -0.7042669816 N 0.6580224000 2 C4_0 C -0.4053912967 0.3213990628 -0.7574072612 C3 -0.0094750000 2 C6_0 C -0.1306243475 0.3970549719 -0.7049366735 C3 -0.1201610000 2 H7_0 H -0.1008624760 0.5504871884 -0.6065970331 H 0.1201610000 0 O0_0 O -0.7070966412 0.4925352439 -0.6519638485 O1 -0.3770620000 2 O1_0 O -0.7313217665 0.3434514804 -0.7586267960 O1 -0.3770620000 2 C5_0 C -0.2385698955 0.3122826351 -0.7600293735 C3 -0.1201610000 2 H4_0 H -0.4938984990 0.2588260467 -0.7990256926 H 0.1201610000 0 H6_0 H 0.0016407114 0.3917400167 -0.7062212166 H 0.1201610000 0 H5_0 H -0.1920664553 0.2406547097 -0.8044686734 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2054 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.4173865493 _cell_length_b 21.7701097892 _cell_length_c 7.7000709406 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8477926884 0.6817225930 0.8912178108 S2 -0.0456008000 3 C8_0 C 0.9133778427 0.7006433378 0.6827573697 C3 0.4517458000 2 C11_0 C 0.8640871271 0.6033107611 0.8519748530 C3 0.0995224000 2 N0_0 N 0.9353107872 0.7582945694 0.6143562268 N -0.5066723000 2 C9_0 C 0.9474406706 0.6469933922 0.5866220728 C3 -0.4854364000 2 C1_0 C 0.8275441655 0.5581705177 0.9929149460 C4 -0.1639421000 3 C10_0 C 0.9176376621 0.5923721230 0.6849382613 C3 -0.1193350000 2 C2_0 C 0.9117812670 0.8157156694 0.6841014820 C3 0.4659746000 2 H0_0 H 0.9805344216 0.7609852438 0.4868693979 H 0.3325750000 0 C0_0 C 1.0148787271 0.6477580241 0.4158265549 C2 0.5043514000 1 H1_0 H 0.7028331532 0.5687650555 1.0636299297 H 0.0677642000 0 H2_0 H 0.9369217202 0.5583866820 1.0895450580 H 0.0677642000 0 H3_0 H 0.8162543955 0.5119477136 0.9369416209 H 0.0677642000 0 H8_0 H 0.9380102000 0.5464960882 0.6325287762 H 0.1201610000 0 C3_0 C 0.9498503901 0.8691504400 0.5814929750 C3 -0.3694294000 2 C7_0 C 0.8505950498 0.8259618517 0.8555034797 C3 -0.1393062000 2 N2_0 N 1.0759222220 0.6485075642 0.2754820709 N -0.4826460000 1 N1_0 N 1.0108218393 0.8656687399 0.4047214487 N 0.6580224000 2 C4_0 C 0.9285398850 0.9283009861 0.6517646200 C3 -0.0094750000 2 C6_0 C 0.8292559512 0.8846192951 0.9214641385 C3 -0.1201610000 2 H7_0 H 0.8191617461 0.7874841788 0.9401267054 H 0.1201610000 0 O0_0 O 1.0391544204 0.8136939635 0.3358781705 O1 -0.3770620000 2 O1_0 O 1.0351164649 0.9142726300 0.3218706703 O1 -0.3770620000 2 C5_0 C 0.8684483301 0.9364398594 0.8198590377 C3 -0.1201610000 2 H4_0 H 0.9605625602 0.9672959046 0.5693735781 H 0.1201610000 0 H6_0 H 0.7810440029 0.8893416738 1.0543990391 H 0.1201610000 0 H5_0 H 0.8525846637 0.9827363024 0.8711049767 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2055 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 8.3702798364 _cell_length_b 34.6382302591 _cell_length_c 8.3366982836 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5490538286 0.8329817443 0.8114392132 S2 -0.0456008000 3 C8_0 C 0.3717886221 0.8539027402 0.7496451461 C3 0.4517458000 2 C11_0 C 0.4517510135 0.7978447002 0.9241299764 C3 0.0995224000 2 N0_0 N 0.3538731956 0.8852055903 0.6519019740 N -0.5066723000 2 C9_0 C 0.2413800684 0.8337258472 0.8149496573 C3 -0.4854364000 2 C1_0 C 0.5458682820 0.7690809650 1.0184228684 C4 -0.1639421000 3 C10_0 C 0.2897660382 0.8021854490 0.9140663135 C3 -0.1193350000 2 C2_0 C 0.4627342200 0.9086359120 0.5755951475 C3 0.4659746000 2 H0_0 H 0.2376974781 0.8933651109 0.6234723010 H 0.3325750000 0 C0_0 C 0.0813481610 0.8435427714 0.7826640914 C2 0.5043514000 1 H1_0 H 0.4695281614 0.7556889320 1.1100880294 H 0.0677642000 0 H2_0 H 0.6462174974 0.7829080755 1.0810930128 H 0.0677642000 0 H3_0 H 0.5944024262 0.7458575070 0.9424705750 H 0.0677642000 0 H8_0 H 0.2049179769 0.7840366651 0.9776391709 H 0.1201610000 0 C3_0 C 0.4075114466 0.9380490368 0.4677098528 C3 -0.3694294000 2 C7_0 C 0.6291572287 0.9049683105 0.5951723408 C3 -0.1393062000 2 N2_0 N -0.0514890818 0.8516454232 0.7536377035 N -0.4826460000 1 N1_0 N 0.2412610786 0.9451465829 0.4392228203 N 0.6580224000 2 C4_0 C 0.5166612299 0.9613907744 0.3838917486 C3 -0.0094750000 2 C6_0 C 0.7345259174 0.9285351680 0.5126907781 C3 -0.1201610000 2 H7_0 H 0.6794334520 0.8836019996 0.6763459479 H 0.1201610000 0 O0_0 O 0.1373780928 0.9255176851 0.5153482086 O1 -0.3770620000 2 O1_0 O 0.2003185527 0.9701614961 0.3405221140 O1 -0.3770620000 2 C5_0 C 0.6791119965 0.9568283223 0.4059710004 C3 -0.1201610000 2 H4_0 H 0.4701339017 0.9830905027 0.3021403899 H 0.1201610000 0 H6_0 H 0.8624570771 0.9248839679 0.5313716717 H 0.1201610000 0 H5_0 H 0.7624589933 0.9751105438 0.3408058492 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2056 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.0779141103 _cell_length_b 20.0235309992 _cell_length_c 14.4588162745 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.6489928808 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4733905808 0.0880256018 0.5423750644 S2 -0.0456008000 3 C8_0 C -0.3308151729 0.0731948756 0.6532709028 C3 0.4517458000 2 C11_0 C -0.4624011894 0.1740198167 0.5555594312 C3 0.0995224000 2 N0_0 N -0.2641705697 0.0078133786 0.6792547121 N -0.5066723000 2 C9_0 C -0.2829299657 0.1335388001 0.7001246412 C3 -0.4854364000 2 C1_0 C -0.5537165343 0.2190603824 0.4771465996 C4 -0.1639421000 3 C10_0 C -0.3598742381 0.1902151742 0.6434042392 C3 -0.1193350000 2 C2_0 C -0.3601429982 -0.0247750961 0.7576824815 C3 0.4659746000 2 H0_0 H -0.1436431210 -0.0232726851 0.6341810906 H 0.3325750000 0 C0_0 C -0.1562512236 0.1388917369 0.7912564407 C2 0.5043514000 1 H1_0 H -0.4970304160 0.2709922738 0.4950807871 H 0.0677642000 0 H2_0 H -0.8161396391 0.2160342853 0.4596315095 H 0.0677642000 0 H3_0 H -0.4166387788 0.2067331125 0.4143811965 H 0.0677642000 0 H8_0 H -0.3297638065 0.2411953422 0.6680478017 H 0.1201610000 0 C3_0 C -0.2652160479 -0.0923621260 0.7758134040 C3 -0.3694294000 2 C7_0 C -0.5601140202 0.0064552747 0.8238107791 C3 -0.1393062000 2 N2_0 N -0.0514038863 0.1428307395 0.8667867831 N -0.4826460000 1 N1_0 N -0.0687701646 -0.1299425318 0.7132688977 N 0.6580224000 2 C4_0 C -0.3588076968 -0.1245605422 0.8579697050 C3 -0.0094750000 2 C6_0 C -0.6554906874 -0.0266753957 0.9027448291 C3 -0.1201610000 2 H7_0 H -0.6440055290 0.0572294113 0.8117963221 H 0.1201610000 0 O0_0 O 0.0158231902 -0.1034981778 0.6372623549 O1 -0.3770620000 2 O1_0 O 0.0172323068 -0.1878218626 0.7338188605 O1 -0.3770620000 2 C5_0 C -0.5525160597 -0.0924030643 0.9216593204 C3 -0.1201610000 2 H4_0 H -0.2716042862 -0.1752843157 0.8689754609 H 0.1201610000 0 H6_0 H -0.8140009784 -0.0005236929 0.9508166269 H 0.1201610000 0 H5_0 H -0.6266398126 -0.1171428454 0.9852167896 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2057 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.0436404571 _cell_length_b 8.1330672378 _cell_length_c 12.3141216132 _cell_angle_alpha 104.5301818867 _cell_angle_beta 86.1326314141 _cell_angle_gamma 113.9435828256 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6881385281 0.8049148180 0.2771088260 S2 -0.0456008000 3 C8_0 C 0.7612606751 1.0193783252 0.2486657483 C3 0.4517458000 2 C11_0 C 0.7170190322 0.8972724223 0.4214437950 C3 0.0995224000 2 N0_0 N 0.7654085167 1.0553446945 0.1453162487 N -0.5066723000 2 C9_0 C 0.8096405608 1.1582652857 0.3495061515 C3 -0.4854364000 2 C1_0 C 0.6696644880 0.7718023872 0.4987122978 C4 -0.1639421000 3 C10_0 C 0.7830604512 1.0861074801 0.4467687028 C3 -0.1193350000 2 C2_0 C 0.7459878952 0.9449228510 0.0388764066 C3 0.4659746000 2 H0_0 H 0.7849247993 1.1882457692 0.1438243701 H 0.3325750000 0 C0_0 C 0.8790879214 1.3481154350 0.3522646689 C2 0.5043514000 1 H1_0 H 0.7508193824 0.6783160504 0.4754937963 H 0.0677642000 0 H2_0 H 0.5019906570 0.6861682130 0.4983701161 H 0.0677642000 0 H3_0 H 0.7205862171 0.8559896831 0.5844890324 H 0.0677642000 0 H8_0 H 0.8160648641 1.1743076875 0.5318513464 H 0.1201610000 0 C3_0 C 0.7367226439 1.0135424391 -0.0562695783 C3 -0.3694294000 2 C7_0 C 0.7361784696 0.7623646632 0.0158668223 C3 -0.1393062000 2 N2_0 N 0.9374038216 1.5057127583 0.3536569992 N -0.4826460000 1 N1_0 N 0.7546549576 1.1992951070 -0.0463323224 N 0.6580224000 2 C4_0 C 0.7101470085 0.9000958877 -0.1658577997 C3 -0.0094750000 2 C6_0 C 0.7137413387 0.6539842298 -0.0927974591 C3 -0.1201610000 2 H7_0 H 0.7520549469 0.7052815132 0.0840593662 H 0.1201610000 0 O0_0 O 0.7839313197 1.3102569011 0.0497171285 O1 -0.3770620000 2 O1_0 O 0.7405432148 1.2466124461 -0.1331632849 O1 -0.3770620000 2 C5_0 C 0.6969353359 0.7212227644 -0.1847178440 C3 -0.1201610000 2 H4_0 H 0.7023612331 0.9603875107 -0.2340163280 H 0.1201610000 0 H6_0 H 0.7128971062 0.5160165218 -0.1060360685 H 0.1201610000 0 H5_0 H 0.6780138829 0.6344676101 -0.2698503288 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2058 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 8.5571292671 _cell_length_b 4.6020165142 _cell_length_c 14.9573514640 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.0178545060 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5437157182 0.9869479878 0.0889182249 S2 -0.0456008000 3 C8_0 C -0.5455872376 1.2123463714 0.1814600917 C3 0.4517458000 2 C11_0 C -0.7434233596 0.9071419528 0.0821177684 C3 0.0995224000 2 N0_0 N -0.4090830812 1.3562753906 0.2157690763 N -0.5066723000 2 C9_0 C -0.6968430997 1.2209875796 0.2065123057 C3 -0.4854364000 2 C1_0 C -0.8240674340 0.7141926954 0.0097961369 C4 -0.1639421000 3 C10_0 C -0.8070033765 1.0430230687 0.1500406932 C3 -0.1193350000 2 C2_0 C -0.3516384477 1.4092002243 0.3047686728 C3 0.4659746000 2 H0_0 H -0.3393866248 1.4475447180 0.1724407283 H 0.3325750000 0 C0_0 C -0.7402098090 1.4033141346 0.2748927132 C2 0.5043514000 1 H1_0 H -0.7625306785 0.5062902134 0.0054609441 H 0.0677642000 0 H2_0 H -0.8350616188 0.8167982998 -0.0572669209 H 0.0677642000 0 H3_0 H -0.9433413144 0.6666060039 0.0245491158 H 0.0677642000 0 H8_0 H -0.9292732619 1.0189063356 0.1612387598 H 0.1201610000 0 C3_0 C -0.2264808481 1.6123900386 0.3288357762 C3 -0.3694294000 2 C7_0 C -0.4099433960 1.2615409352 0.3758560841 C3 -0.1393062000 2 N2_0 N -0.7761504571 1.5582071979 0.3306231677 N -0.4826460000 1 N1_0 N -0.1587978970 1.7776371051 0.2626728247 N 0.6580224000 2 C4_0 C -0.1657690445 1.6620901618 0.4197981956 C3 -0.0094750000 2 C6_0 C -0.3472120722 1.3108454088 0.4648967115 C3 -0.1201610000 2 H7_0 H -0.5024763120 1.0999321263 0.3595869857 H 0.1201610000 0 O0_0 O -0.1877108761 1.7050998469 0.1799233065 O1 -0.3770620000 2 O1_0 O -0.0742875568 1.9908698785 0.2870149069 O1 -0.3770620000 2 C5_0 C -0.2250365333 1.5131742982 0.4878128116 C3 -0.1201610000 2 H4_0 H -0.0704277827 1.8183336272 0.4343902426 H 0.1201610000 0 H6_0 H -0.3907354066 1.1858603693 0.5181549576 H 0.1201610000 0 H5_0 H -0.1773128593 1.5495549320 0.5582646201 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2059 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 5.5746118254 _cell_length_b 5.9279506415 _cell_length_c 18.5880938283 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.2029835783 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5618439731 0.7620828552 0.1741457243 S2 -0.0456008000 3 C8_0 C -0.7513535074 0.9879275915 0.1961387513 C3 0.4517458000 2 C11_0 C -0.7010461475 0.6983167958 0.0969464027 C3 0.0995224000 2 N0_0 N -0.7445491890 1.1336965738 0.2529702288 N -0.5066723000 2 C9_0 C -0.9194356765 1.0097469316 0.1450753989 C3 -0.4854364000 2 C1_0 C -0.6134242301 0.5103648121 0.0479693046 C4 -0.1639421000 3 C10_0 C -0.8871771579 0.8435853742 0.0893199258 C3 -0.1193350000 2 C2_0 C -0.5966427069 1.1473864766 0.3073295464 C3 0.4659746000 2 H0_0 H -0.8669435929 1.2662416034 0.2558742834 H 0.3325750000 0 C0_0 C -1.0927156491 1.1830602504 0.1483952587 C2 0.5043514000 1 H1_0 H -0.6573474081 0.3440565193 0.0718684466 H 0.0677642000 0 H2_0 H -0.4171556086 0.5145944486 0.0350736481 H 0.0677642000 0 H3_0 H -0.6962425957 0.5250954138 -0.0029225134 H 0.0677642000 0 H8_0 H -0.9987027818 0.8338003893 0.0446579255 H 0.1201610000 0 C3_0 C -0.6247043829 1.3295348301 0.3584727437 C3 -0.3694294000 2 C7_0 C -0.4137131438 0.9884145195 0.3170753908 C3 -0.1393062000 2 N2_0 N -1.2333192893 1.3305988126 0.1515797931 N -0.4826460000 1 N1_0 N -0.8040270507 1.5017943058 0.3555765916 N 0.6580224000 2 C4_0 C -0.4738599625 1.3471517637 0.4144904940 C3 -0.0094750000 2 C6_0 C -0.2680955029 1.0081273003 0.3727929227 C3 -0.1201610000 2 H7_0 H -0.3846637408 0.8453815954 0.2806078622 H 0.1201610000 0 O0_0 O -0.9414979495 1.4997358482 0.3052426938 O1 -0.3770620000 2 O1_0 O -0.8211653371 1.6528755320 0.4026775779 O1 -0.3770620000 2 C5_0 C -0.2965971143 1.1886665080 0.4219384710 C3 -0.1201610000 2 H4_0 H -0.5013003872 1.4891980984 0.4514091625 H 0.1201610000 0 H6_0 H -0.1296294014 0.8808331053 0.3780243672 H 0.1201610000 0 H5_0 H -0.1816644276 1.2034579937 0.4657442460 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2060 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3392394923 _cell_length_b 5.4022147713 _cell_length_c 27.6435881569 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.9605555695 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6855649016 0.4432125497 0.0810243683 S2 -0.0456008000 3 C8_0 C -0.8632070439 0.3314055599 0.1056835901 C3 0.4517458000 2 C11_0 C -0.7826082238 0.6629315092 0.0460511838 C3 0.0995224000 2 N0_0 N -0.8805805637 0.1462703922 0.1389736599 N -0.5066723000 2 C9_0 C -0.9938052563 0.4631254468 0.0869465040 C3 -0.4854364000 2 C1_0 C -0.6859636401 0.8313225712 0.0142393048 C4 -0.1639421000 3 C10_0 C -0.9449460928 0.6510918204 0.0533399429 C3 -0.1193350000 2 C2_0 C -0.7717909402 -0.0098977740 0.1599092333 C3 0.4659746000 2 H0_0 H -0.9968125875 0.1033118044 0.1502992959 H 0.3325750000 0 C0_0 C -1.1540353184 0.4068702288 0.0996806482 C2 0.5043514000 1 H1_0 H -0.6270048278 0.7319382123 -0.0159195505 H 0.0677642000 0 H2_0 H -0.5930412786 0.9279637792 0.0346577752 H 0.0677642000 0 H3_0 H -0.7640858342 0.9721049864 -0.0015633767 H 0.0677642000 0 H8_0 H -1.0294702628 0.7718065156 0.0352961796 H 0.1201610000 0 C3_0 C -0.8275611564 -0.2129449533 0.1890824381 C3 -0.3694294000 2 C7_0 C -0.6042034921 0.0167793125 0.1541395705 C3 -0.1393062000 2 N2_0 N -1.2864072357 0.3530507712 0.1100167531 N -0.4826460000 1 N1_0 N -0.9951822418 -0.2650167299 0.1965841740 N 0.6580224000 2 C4_0 C -0.7190066954 -0.3750350113 0.2110297780 C3 -0.0094750000 2 C6_0 C -0.4990205110 -0.1473428489 0.1754317750 C3 -0.1201610000 2 H7_0 H -0.5528145949 0.1701874823 0.1336073232 H 0.1201610000 0 O0_0 O -1.0981995782 -0.1114960156 0.1816368114 O1 -0.3770620000 2 O1_0 O -1.0367938568 -0.4594593927 0.2172334391 O1 -0.3770620000 2 C5_0 C -0.5555931803 -0.3443886838 0.2041317197 C3 -0.1201610000 2 H4_0 H -0.7677175233 -0.5234469745 0.2334782301 H 0.1201610000 0 H6_0 H -0.3704017152 -0.1206403564 0.1701104378 H 0.1201610000 0 H5_0 H -0.4715818953 -0.4714964562 0.2207797912 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2061 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 22.0302194148 _cell_length_b 7.8058523054 _cell_length_c 7.5998661015 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.6790612690 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0717369078 0.6350937369 0.5732960793 S2 -0.0456008000 3 C8_0 C -0.0583616763 0.8435631707 0.6525841152 C3 0.4517458000 2 C11_0 C -0.1523787948 0.6715639258 0.4665604371 C3 0.0995224000 2 N0_0 N -0.0003292392 0.9154820787 0.7428367019 N -0.5066723000 2 C9_0 C -0.1153938028 0.9370026339 0.5982283381 C3 -0.4854364000 2 C1_0 C -0.1947932573 0.5301413271 0.3700928618 C4 -0.1639421000 3 C10_0 C -0.1680677159 0.8375304421 0.4905536245 C3 -0.1193350000 2 C2_0 C 0.0560311156 0.8403041388 0.8419596360 C3 0.4659746000 2 H0_0 H 0.0046659370 1.0464468576 0.7306066015 H 0.3325750000 0 C0_0 C -0.1200644215 1.1063841267 0.6566279745 C2 0.5043514000 1 H1_0 H -0.1969209183 0.4276659310 0.4672207848 H 0.0677642000 0 H2_0 H -0.1779691961 0.4702486611 0.2626427072 H 0.0677642000 0 H3_0 H -0.2428435187 0.5812899735 0.3060871458 H 0.0677642000 0 H8_0 H -0.2161538045 0.8878578490 0.4355467593 H 0.1201610000 0 C3_0 C 0.1138498799 0.9375860091 0.8953860203 C3 -0.3694294000 2 C7_0 C 0.0602424679 0.6667260091 0.8967091931 C3 -0.1393062000 2 N2_0 N -0.1244000014 1.2451742255 0.7103740833 N -0.4826460000 1 N1_0 N 0.1163835290 1.1143766188 0.8463814324 N 0.6580224000 2 C4_0 C 0.1716252778 0.8609558397 0.9967857411 C3 -0.0094750000 2 C6_0 C 0.1172581342 0.5948482106 1.0010620897 C3 -0.1201610000 2 H7_0 H 0.0174254401 0.5882713651 0.8595858803 H 0.1201610000 0 O0_0 O 0.0649633250 1.1941966659 0.7704305975 O1 -0.3770620000 2 O1_0 O 0.1691716689 1.1863210059 0.8795171350 O1 -0.3770620000 2 C5_0 C 0.1736271237 0.6919353916 1.0516094829 C3 -0.1201610000 2 H4_0 H 0.2143751117 0.9392855257 1.0310700355 H 0.1201610000 0 H6_0 H 0.1179565361 0.4619034012 1.0452693489 H 0.1201610000 0 H5_0 H 0.2187442010 0.6354401185 1.1315863207 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2062 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 20.7393976748 _cell_length_b 3.8842702125 _cell_length_c 15.1964297553 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1107184838 0.5894684387 0.3485134491 S2 -0.0456008000 3 C8_0 C 0.1004123381 0.5969415419 0.4611942228 C3 0.4517458000 2 C11_0 C 0.1867003328 0.7752145060 0.3542265267 C3 0.0995224000 2 N0_0 N 0.0485333452 0.4711559655 0.5072780972 N -0.5066723000 2 C9_0 C 0.1549574341 0.7410350080 0.5016365244 C3 -0.4854364000 2 C1_0 C 0.2229854389 0.8513955828 0.2718464091 C4 -0.1639421000 3 C10_0 C 0.2034914995 0.8395597453 0.4397669610 C3 -0.1193350000 2 C2_0 C -0.0106326688 0.3580967256 0.4786543327 C3 0.4659746000 2 H0_0 H 0.0537953679 0.4408059044 0.5746227169 H 0.3325750000 0 C0_0 C 0.1598741229 0.7897240115 0.5931761523 C2 0.5043514000 1 H1_0 H 0.1930508206 0.9958979778 0.2249234219 H 0.0677642000 0 H2_0 H 0.2397750289 0.6168934512 0.2384872402 H 0.0677642000 0 H3_0 H 0.2658805656 1.0057863231 0.2864974466 H 0.0677642000 0 H8_0 H 0.2484665875 0.9630984024 0.4588821676 H 0.1201610000 0 C3_0 C -0.0545629715 0.1959012824 0.5386174181 C3 -0.3694294000 2 C7_0 C -0.0315264369 0.3933318942 0.3906154129 C3 -0.1393062000 2 N2_0 N 0.1634978143 0.8331841548 0.6692764849 N -0.4826460000 1 N1_0 N -0.0384660899 0.1298353427 0.6291866494 N 0.6580224000 2 C4_0 C -0.1155469281 0.0836450667 0.5101679632 C3 -0.0094750000 2 C6_0 C -0.0915745284 0.2795113015 0.3637543006 C3 -0.1201610000 2 H7_0 H -0.0012047924 0.5212469516 0.3422746092 H 0.1201610000 0 O0_0 O 0.0126750165 0.2565139961 0.6608996168 O1 -0.3770620000 2 O1_0 O -0.0751310225 -0.0534726445 0.6743096544 O1 -0.3770620000 2 C5_0 C -0.1342765435 0.1246657932 0.4236019772 C3 -0.1201610000 2 H4_0 H -0.1467499496 -0.0386857806 0.5584703238 H 0.1201610000 0 H6_0 H -0.1057018437 0.3101551620 0.2951267861 H 0.1201610000 0 H5_0 H -0.1813518614 0.0341951640 0.4018212657 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2063 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.1121113945 _cell_length_b 8.3687095275 _cell_length_c 22.5354249872 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8771701297 0.1809475046 0.0820999601 S2 -0.0456008000 3 C8_0 C -0.8775114397 0.3531427605 0.1244643604 C3 0.4517458000 2 C11_0 C -0.8771857305 0.2857211739 0.0155461506 C3 0.0995224000 2 N0_0 N -0.8758707837 0.3631724264 0.1851938771 N -0.5066723000 2 C9_0 C -0.8795524631 0.4876276984 0.0872209236 C3 -0.4854364000 2 C1_0 C -0.8756360943 0.1971379605 -0.0418861990 C4 -0.1639421000 3 C10_0 C -0.8786552949 0.4469029659 0.0255830966 C3 -0.1193350000 2 C2_0 C -0.8714501670 0.2469577907 0.2281515411 C3 0.4659746000 2 H0_0 H -0.8771249437 0.4765189466 0.2035891001 H 0.3325750000 0 C0_0 C -0.8830647734 0.6448429874 0.1093270232 C2 0.5043514000 1 H1_0 H -0.8745640220 0.2829937317 -0.0786955663 H 0.0677642000 0 H2_0 H -0.9434640132 0.1210517525 -0.0474100811 H 0.0677642000 0 H3_0 H -0.8080078872 0.1197494396 -0.0455806214 H 0.0677642000 0 H8_0 H -0.8803550901 0.5351143501 -0.0098947403 H 0.1201610000 0 C3_0 C -0.8701175585 0.2888638681 0.2899649673 C3 -0.3694294000 2 C7_0 C -0.8695946626 0.0823885771 0.2147168782 C3 -0.1393062000 2 N2_0 N -0.8861553785 0.7750760338 0.1282974764 N -0.4826460000 1 N1_0 N -0.8746789790 0.4510791873 0.3103726955 N 0.6580224000 2 C4_0 C -0.8671695581 0.1698788267 0.3340273329 C3 -0.0094750000 2 C6_0 C -0.8687380699 -0.0326094517 0.2587265292 C3 -0.1201610000 2 H7_0 H -0.8715115031 0.0399897323 0.1691947826 H 0.1201610000 0 O0_0 O -0.8734582242 0.4788153587 0.3647772032 O1 -0.3770620000 2 O1_0 O -0.8804473258 0.5631069771 0.2727547886 O1 -0.3770620000 2 C5_0 C -0.8674577052 0.0101127645 0.3188842802 C3 -0.1201610000 2 H4_0 H -0.8662596472 0.2086268595 0.3800763098 H 0.1201610000 0 H6_0 H -0.8702531133 -0.1580388675 0.2459242646 H 0.1201610000 0 H5_0 H -0.8674458997 -0.0818453045 0.3528898701 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2064 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.0301261624 _cell_length_b 15.6990615261 _cell_length_c 11.1674975569 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.5409743366 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7353075583 0.6739580594 0.4854818604 S2 -0.0456008000 3 C8_0 C -0.7101975646 0.5664038139 0.4562371898 C3 0.4517458000 2 C11_0 C -0.8821306868 0.6592803191 0.6333375959 C3 0.0995224000 2 N0_0 N -0.6113834096 0.5276309984 0.3483784200 N -0.5066723000 2 C9_0 C -0.8101594821 0.5203977380 0.5610591424 C3 -0.4854364000 2 C1_0 C -0.9601012084 0.7350431205 0.7108460719 C4 -0.1639421000 3 C10_0 C -0.9082699787 0.5742682315 0.6603294364 C3 -0.1193350000 2 C2_0 C -0.5013259089 0.5603151649 0.2391518141 C3 0.4659746000 2 H0_0 H -0.6114090406 0.4616197781 0.3473280347 H 0.3325750000 0 C0_0 C -0.8065593273 0.4307623523 0.5644348003 C2 0.5043514000 1 H1_0 H -1.1213408908 0.7339406168 0.7394449961 H 0.0677642000 0 H2_0 H -0.9165086928 0.7947749121 0.6604643829 H 0.0677642000 0 H3_0 H -0.9062187808 0.7367180585 0.7951053474 H 0.0677642000 0 H8_0 H -0.9950172725 0.5497185876 0.7481535865 H 0.1201610000 0 C3_0 C -0.3904889086 0.5044506162 0.1456752578 C3 -0.3694294000 2 C7_0 C -0.4868508037 0.6485264789 0.2125433334 C3 -0.1393062000 2 N2_0 N -0.7962980696 0.3562849985 0.5639146760 N -0.4826460000 1 N1_0 N -0.3924456068 0.4136600550 0.1593504429 N 0.6580224000 2 C4_0 C -0.2709399715 0.5372370093 0.0349227419 C3 -0.0094750000 2 C6_0 C -0.3711774039 0.6792465502 0.1022389096 C3 -0.1201610000 2 H7_0 H -0.5670178381 0.6944120297 0.2792077589 H 0.1201610000 0 O0_0 O -0.5138259181 0.3796130836 0.2501411499 O1 -0.3770620000 2 O1_0 O -0.2747761951 0.3698288913 0.0814779212 O1 -0.3770620000 2 C5_0 C -0.2607128822 0.6237759877 0.0126119609 C3 -0.1201610000 2 H4_0 H -0.1891226969 0.4915757566 -0.0316565246 H 0.1201610000 0 H6_0 H -0.3648522748 0.7475739531 0.0847107669 H 0.1201610000 0 H5_0 H -0.1689623357 0.6492871035 -0.0729751287 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2065 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C 2 2 2_1' _symmetry_Int_Tables_number 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z+1/2 4 x,-y,-z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z+1/2 7 -x+1/2,y+1/2,-z+1/2 8 x+1/2,-y+1/2,-z _cell_length_a 7.0739587202 _cell_length_b 15.3554901585 _cell_length_c 22.5443123662 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8510455669 -0.2052199453 1.1186713241 S2 -0.0456008000 3 C8_0 C -0.8494881283 -0.3154228566 1.1330563401 C3 0.4517458000 2 C11_0 C -0.9292163172 -0.2197402448 1.0462995149 C3 0.0995224000 2 N0_0 N -0.8042325838 -0.3546790825 1.1856976804 N -0.5066723000 2 C9_0 C -0.9040286629 -0.3621746387 1.0821909442 C3 -0.4854364000 2 C1_0 C -0.9678107386 -0.1415947400 1.0087575263 C4 -0.1639421000 3 C10_0 C -0.9493982230 -0.3063892399 1.0333675615 C3 -0.1193350000 2 C2_0 C -0.7581812509 -0.3219450295 1.2405369820 C3 0.4659746000 2 H0_0 H -0.8053955713 -0.4223601011 1.1863859025 H 0.3325750000 0 C0_0 C -0.9118688751 -0.4539933858 1.0807661604 C2 0.5043514000 1 H1_0 H -0.8399403393 -0.1021089224 1.0016296592 H 0.0677642000 0 H2_0 H -1.0754573115 -0.0993274861 1.0291049038 H 0.0677642000 0 H3_0 H -1.0220237910 -0.1623629319 0.9654589338 H 0.0677642000 0 H8_0 H -0.9937633595 -0.3314697589 0.9903855639 H 0.1201610000 0 C3_0 C -0.7134987046 -0.3807420755 1.2881349000 C3 -0.3694294000 2 C7_0 C -0.7508650782 -0.2321186179 1.2538172740 C3 -0.1393062000 2 N2_0 N -0.9160734981 -0.5303311276 1.0805033572 N -0.4826460000 1 N1_0 N -0.7160890612 -0.4735441260 1.2812285781 N 0.6580224000 2 C4_0 C -0.6643433901 -0.3494639823 1.3446500397 C3 -0.0094750000 2 C6_0 C -0.7018842276 -0.2028329961 1.3098114979 C3 -0.1201610000 2 H7_0 H -0.7838138098 -0.1835874938 1.2202226989 H 0.1201610000 0 O0_0 O -0.7689165565 -0.5057498428 1.2320527807 O1 -0.3770620000 2 O1_0 O -0.6669307584 -0.5209579480 1.3231636211 O1 -0.3770620000 2 C5_0 C -0.6579040174 -0.2611530087 1.3557274663 C3 -0.1201610000 2 H4_0 H -0.6328665330 -0.3974649984 1.3787148891 H 0.1201610000 0 H6_0 H -0.6981220420 -0.1330114777 1.3178167523 H 0.1201610000 0 H5_0 H -0.6218785011 -0.2364684264 1.3995208147 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2066 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9116930890 _cell_length_b 7.1927507933 _cell_length_c 43.8547292954 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8567614283 0.7333357357 0.4047337958 S2 -0.0456008000 3 C8_0 C 1.0115692895 0.9503749564 0.3950900411 C3 0.4517458000 2 C11_0 C 0.9664632347 0.7603426995 0.4429007243 C3 0.0995224000 2 N0_0 N 1.0083036348 1.0325670702 0.3668807268 N -0.5066723000 2 C9_0 C 1.1497572244 1.0390041489 0.4208201705 C3 -0.4854364000 2 C1_0 C 0.8948006555 0.6112105475 0.4656543007 C4 -0.1639421000 3 C10_0 C 1.1193357736 0.9289443525 0.4477404211 C3 -0.1193350000 2 C2_0 C 0.8907941624 0.9735061619 0.3390775566 C3 0.4659746000 2 H0_0 H 1.1144225385 1.1645868427 0.3653367136 H 0.3325750000 0 C0_0 C 1.3104280026 1.2137371181 0.4194060923 C2 0.5043514000 1 H1_0 H 1.0134949075 0.4789506156 0.4590121588 H 0.0677642000 0 H2_0 H 0.6193629423 0.5850221589 0.4679969783 H 0.0677642000 0 H3_0 H 0.9975310693 0.6536458125 0.4878921636 H 0.0677642000 0 H8_0 H 1.2119119187 0.9746636153 0.4698906497 H 0.1201610000 0 C3_0 C 0.9271156785 1.0910865437 0.3128068126 C3 -0.3694294000 2 C7_0 C 0.7313516892 0.7994533931 0.3344470792 C3 -0.1393062000 2 N2_0 N 1.4492159703 1.3578028944 0.4178650526 N -0.4826460000 1 N1_0 N 1.0848951183 1.2708473730 0.3141272021 N 0.6580224000 2 C4_0 C 0.8142760321 1.0314458944 0.2839721327 C3 -0.0094750000 2 C6_0 C 0.6180555804 0.7445157697 0.3059325559 C3 -0.1201610000 2 H7_0 H 0.6948299876 0.7045296402 0.3534637291 H 0.1201610000 0 O0_0 O 1.1034321381 1.3665788680 0.2904536580 O1 -0.3770620000 2 O1_0 O 1.2056417000 1.3296361729 0.3392043100 O1 -0.3770620000 2 C5_0 C 0.6604298431 0.8601331278 0.2803913316 C3 -0.1201610000 2 H4_0 H 0.8554596731 1.1236069788 0.2646690174 H 0.1201610000 0 H6_0 H 0.4925770025 0.6099939790 0.3035776502 H 0.1201610000 0 H5_0 H 0.5762190095 0.8163189127 0.2578668906 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2067 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.6366290538 _cell_length_b 8.0629804137 _cell_length_c 19.6044638330 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2998427333 0.5149774317 1.0739813494 S2 -0.0456008000 3 C8_0 C 0.2726493628 0.3126503577 1.1011139797 C3 0.4517458000 2 C11_0 C 0.5057617788 0.4764166730 1.0396250439 C3 0.0995224000 2 N0_0 N 0.1279911659 0.2471336874 1.1324135818 N -0.5066723000 2 C9_0 C 0.4221827417 0.2192728142 1.0844722562 C3 -0.4854364000 2 C1_0 C 0.6049747863 0.6129958630 1.0060196802 C4 -0.1639421000 3 C10_0 C 0.5521146308 0.3144910164 1.0494370341 C3 -0.1193350000 2 C2_0 C -0.0207019714 0.3196667979 1.1577407474 C3 0.4659746000 2 H0_0 H 0.1267973953 0.1200358348 1.1402067809 H 0.3325750000 0 C0_0 C 0.4438340976 0.0510445382 1.1018307375 C2 0.5043514000 1 H1_0 H 0.5514817654 0.6418997004 0.9552356942 H 0.0677642000 0 H2_0 H 0.7420951285 0.5761686949 0.9994111374 H 0.0677642000 0 H3_0 H 0.6008632265 0.7267919405 1.0367850608 H 0.0677642000 0 H8_0 H 0.6772887555 0.2631230721 1.0334418787 H 0.1201610000 0 C3_0 C -0.1492970650 0.2209038754 1.1924595319 C3 -0.3694294000 2 C7_0 C -0.0554274872 0.4914266370 1.1530437908 C3 -0.1393062000 2 N2_0 N 0.4630369802 -0.0890214169 1.1160135916 N -0.4826460000 1 N1_0 N -0.1352152789 0.0441471125 1.1989841653 N 0.6580224000 2 C4_0 C -0.2972935360 0.2949930691 1.2221412093 C3 -0.0094750000 2 C6_0 C -0.2046729949 0.5612329567 1.1810870152 C3 -0.1201610000 2 H7_0 H 0.0378399236 0.5733998416 1.1282709040 H 0.1201610000 0 O0_0 O -0.0102555400 -0.0311624732 1.1694283833 O1 -0.3770620000 2 O1_0 O -0.2463323116 -0.0329363002 1.2330681157 O1 -0.3770620000 2 C5_0 C -0.3265709995 0.4631419341 1.2162861699 C3 -0.1201610000 2 H4_0 H -0.3878263648 0.2166620706 1.2501466351 H 0.1201610000 0 H6_0 H -0.2247446598 0.6946510174 1.1767615675 H 0.1201610000 0 H5_0 H -0.4433517245 0.5164576262 1.2391336315 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2068 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 22.3798775160 _cell_length_b 3.9300598401 _cell_length_c 14.8450821438 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.3793816720 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8041214606 0.3461617268 -0.9034656879 S2 -0.0456008000 3 C8_0 C -0.7859079676 0.2039473250 -0.7883336687 C3 0.4517458000 2 C11_0 C -0.8818291440 0.2196871219 -0.9290406619 C3 0.0995224000 2 N0_0 N -0.7299615497 0.2373663859 -0.7187706331 N -0.5066723000 2 C9_0 C -0.8385583584 0.0535673564 -0.7717019931 C3 -0.4854364000 2 C1_0 C -0.9265354441 0.2783161757 -1.0247567831 C4 -0.1639421000 3 C10_0 C -0.8926908683 0.0686682258 -0.8523340981 C3 -0.1193350000 2 C2_0 C -0.6745059946 0.3860025723 -0.7183225790 C3 0.4659746000 2 H0_0 H -0.7287951020 0.1569732775 -0.6516821686 H 0.3325750000 0 C0_0 C -0.8364062226 -0.0995324924 -0.6850662691 C2 0.5043514000 1 H1_0 H -0.9131469238 0.1311260062 -1.0787389027 H 0.0677642000 0 H2_0 H -0.9278295302 0.5469362529 -1.0454888291 H 0.0677642000 0 H3_0 H -0.9737093518 0.2027863841 -1.0246949358 H 0.0677642000 0 H8_0 H -0.9379211564 -0.0332044907 -0.8524833937 H 0.1201610000 0 C3_0 C -0.6251939445 0.4238967877 -0.6311550771 C3 -0.3694294000 2 C7_0 C -0.6623746538 0.5071101394 -0.8007523680 C3 -0.1393062000 2 N2_0 N -0.8333416571 -0.2326172081 -0.6131554951 N -0.4826460000 1 N1_0 N -0.6293562320 0.2920227866 -0.5431410385 N 0.6580224000 2 C4_0 C -0.5689708478 0.5876064371 -0.6290145137 C3 -0.0094750000 2 C6_0 C -0.6064665138 0.6657332380 -0.7970450387 C3 -0.1201610000 2 H7_0 H -0.6963811352 0.4695945849 -0.8696522376 H 0.1201610000 0 O0_0 O -0.5840907215 0.3283136711 -0.4704438528 O1 -0.3770620000 2 O1_0 O -0.6785001615 0.1362618715 -0.5407299161 O1 -0.3770620000 2 C5_0 C -0.5594871590 0.7105313059 -0.7107144891 C3 -0.1201610000 2 H4_0 H -0.5330382630 0.6144863769 -0.5615677187 H 0.1201610000 0 H6_0 H -0.5992540059 0.7546498517 -0.8625288454 H 0.1201610000 0 H5_0 H -0.5157638539 0.8381862982 -0.7076048603 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2069 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.1734311566 _cell_length_b 36.4964443758 _cell_length_c 4.6354190659 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.4719838997 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7194706930 0.0891903737 -0.4509207686 S2 -0.0456008000 3 C8_0 C -0.9125855778 0.1020015293 -0.6809121137 C3 0.4517458000 2 C11_0 C -0.8335813267 0.0512224789 -0.3230959956 C3 0.0995224000 2 N0_0 N -0.9268324044 0.1314116801 -0.8654656334 N -0.5066723000 2 C9_0 C -1.0610331348 0.0775053879 -0.6554799706 C3 -0.4854364000 2 C1_0 C -0.7343722150 0.0253037048 -0.1119750054 C4 -0.1639421000 3 C10_0 C -1.0132608583 0.0490298841 -0.4505801650 C3 -0.1193350000 2 C2_0 C -0.7989419001 0.1572875033 -0.9334337159 C3 0.4659746000 2 H0_0 H -1.0531488861 0.1346100027 -0.9919325389 H 0.3325750000 0 C0_0 C -1.2331260059 0.0797717616 -0.8277247164 C2 0.5043514000 1 H1_0 H -0.6736091825 0.0393171492 0.0844745515 H 0.0677642000 0 H2_0 H -0.6187739226 0.0111375382 -0.2052871542 H 0.0677642000 0 H3_0 H -0.8332927501 0.0044139204 -0.0508157948 H 0.0677642000 0 H8_0 H -1.1105016996 0.0275048880 -0.4026422418 H 0.1201610000 0 C3_0 C -0.8497613498 0.1841417168 -1.1532025686 C3 -0.3694294000 2 C7_0 C -0.6149109646 0.1593064400 -0.7960320636 C3 -0.1393062000 2 N2_0 N -1.3741040331 0.0811053132 -0.9773762253 N -0.4826460000 1 N1_0 N -1.0306037607 0.1850745060 -1.3155174791 N 0.6580224000 2 C4_0 C -0.7199364275 0.2105728613 -1.2266386286 C3 -0.0094750000 2 C6_0 C -0.4889961610 0.1854946905 -0.8722799259 C3 -0.1201610000 2 H7_0 H -0.5681341824 0.1399974091 -0.6259892165 H 0.1201610000 0 O0_0 O -1.0642959495 0.2089381314 -1.5058870139 O1 -0.3770620000 2 O1_0 O -1.1521938359 0.1612175925 -1.2654411182 O1 -0.3770620000 2 C5_0 C -0.5403526209 0.2112896771 -1.0898767750 C3 -0.1201610000 2 H4_0 H -0.7656243177 0.2300862894 -1.3959471715 H 0.1201610000 0 H6_0 H -0.3489579026 0.1860607889 -0.7582889480 H 0.1201610000 0 H5_0 H -0.4398064319 0.2315269408 -1.1515160921 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2070 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.6881564493 _cell_length_b 8.1825590745 _cell_length_c 11.8097084670 _cell_angle_alpha 73.4631863244 _cell_angle_beta 92.1583155653 _cell_angle_gamma 84.1285520263 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2524455654 0.1467465911 0.5674626096 S2 -0.0456008000 3 C8_0 C 0.2537445425 0.3665452414 0.5281158189 C3 0.4517458000 2 C11_0 C 0.2420521674 0.1308592410 0.7170797995 C3 0.0995224000 2 N0_0 N 0.2586437596 0.4769332173 0.4166113164 N -0.5066723000 2 C9_0 C 0.2474767077 0.4249733340 0.6290210065 C3 -0.4854364000 2 C1_0 C 0.2316689055 -0.0372478018 0.8070475413 C4 -0.1639421000 3 C10_0 C 0.2413493326 0.2888021079 0.7353310696 C3 -0.1193350000 2 C2_0 C 0.2578095945 0.4527682236 0.3068374540 C3 0.4659746000 2 H0_0 H 0.2583875157 0.6060447045 0.4107897984 H 0.3325750000 0 C0_0 C 0.2461093283 0.5993672025 0.6227741069 C2 0.5043514000 1 H1_0 H 0.3600979632 -0.1312991189 0.8051955748 H 0.0677642000 0 H2_0 H 0.0943656235 -0.0927859930 0.7910582501 H 0.0677642000 0 H3_0 H 0.2316423339 -0.0188941242 0.8955191317 H 0.0677642000 0 H8_0 H 0.2357480435 0.3083473757 0.8225267687 H 0.1201610000 0 C3_0 C 0.2615128805 0.5971269105 0.2039377866 C3 -0.3694294000 2 C7_0 C 0.2540397544 0.2904207871 0.2872341780 C3 -0.1393062000 2 N2_0 N 0.2457571722 0.7453666342 0.6149988105 N -0.4826460000 1 N1_0 N 0.2620297921 0.7696996387 0.2102122005 N 0.6580224000 2 C4_0 C 0.2631730181 0.5749775943 0.0900860956 C3 -0.0094750000 2 C6_0 C 0.2548172779 0.2716845434 0.1744458733 C3 -0.1201610000 2 H7_0 H 0.2509252726 0.1764021669 0.3615897126 H 0.1201610000 0 O0_0 O 0.2588077295 0.7990125744 0.3098556218 O1 -0.3770620000 2 O1_0 O 0.2649062584 0.8887017689 0.1167697211 O1 -0.3770620000 2 C5_0 C 0.2598528634 0.4142150256 0.0748241912 C3 -0.1201610000 2 H4_0 H 0.2664218780 0.6884308619 0.0153243811 H 0.1201610000 0 H6_0 H 0.2527530029 0.1437052511 0.1637744853 H 0.1201610000 0 H5_0 H 0.2612291532 0.3988533824 -0.0137192192 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2071 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 17.6932838962 _cell_length_b 7.7994791620 _cell_length_c 17.8803552091 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9067535250 0.5471457605 0.9537255434 S2 -0.0456008000 3 C8_0 C -0.8228577415 0.5062154885 0.9074066465 C3 0.4517458000 2 C11_0 C -0.8615708542 0.6445788729 1.0290646051 C3 0.0995224000 2 N0_0 N -0.8146786787 0.4204141144 0.8411344566 N -0.5066723000 2 C9_0 C -0.7617936988 0.5633655645 0.9507461899 C3 -0.4854364000 2 C1_0 C -0.9063422748 0.7200759394 1.0916146955 C4 -0.1639421000 3 C10_0 C -0.7849570480 0.6419809846 1.0192165002 C3 -0.1193350000 2 C2_0 C -0.8640086900 0.3967816362 0.7830723684 C3 0.4659746000 2 H0_0 H -0.7618462322 0.3705579067 0.8290067261 H 0.3325750000 0 C0_0 C -0.6860253262 0.5439999427 0.9277108793 C2 0.5043514000 1 H1_0 H -0.8687264638 0.7944056156 1.1280105729 H 0.0677642000 0 H2_0 H -0.9335771644 0.6211056501 1.1261753361 H 0.0677642000 0 H3_0 H -0.9511333937 0.8057892096 1.0711603768 H 0.0677642000 0 H8_0 H -0.7456727053 0.6976876952 1.0590959821 H 0.1201610000 0 C3_0 C -0.8435911448 0.2909760269 0.7208889495 C3 -0.3694294000 2 C7_0 C -0.9356330502 0.4762657423 0.7800041984 C3 -0.1393062000 2 N2_0 N -0.6234342660 0.5273700081 0.9075768395 N -0.4826460000 1 N1_0 N -0.7713026571 0.2100348999 0.7155286926 N 0.6580224000 2 C4_0 C -0.8932972179 0.2677229399 0.6602950633 C3 -0.0094750000 2 C6_0 C -0.9833276741 0.4540345475 0.7195097128 C3 -0.1201610000 2 H7_0 H -0.9520902083 0.5640075865 0.8243474238 H 0.1201610000 0 O0_0 O -0.7199272871 0.2494874567 0.7617473865 O1 -0.3770620000 2 O1_0 O -0.7597128545 0.1034602651 0.6646814855 O1 -0.3770620000 2 C5_0 C -0.9625584429 0.3491015926 0.6589741331 C3 -0.1201610000 2 H4_0 H -0.8746226336 0.1864364667 0.6143926060 H 0.1201610000 0 H6_0 H -1.0372843195 0.5213684531 0.7177175529 H 0.1201610000 0 H5_0 H -1.0004802220 0.3364879245 0.6113527847 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2072 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 15.4817305883 _cell_length_b 7.7104185309 _cell_length_c 20.5883367446 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2166732985 0.2465657123 0.6189832895 S2 -0.0456008000 3 C8_0 C -0.1133596084 0.2975307383 0.5938826550 C3 0.4517458000 2 C11_0 C -0.2025829164 0.3432139390 0.6944834235 C3 0.0995224000 2 N0_0 N -0.0763400762 0.2575099843 0.5353162617 N -0.5066723000 2 C9_0 C -0.0700147718 0.3900129743 0.6428405254 C3 -0.4854364000 2 C1_0 C -0.2737565477 0.3461795592 0.7432686130 C4 -0.1639421000 3 C10_0 C -0.1216671879 0.4133132724 0.6996650153 C3 -0.1193350000 2 C2_0 C -0.1037708807 0.1539415910 0.4851925310 C3 0.4659746000 2 H0_0 H -0.0139064323 0.3014340790 0.5274395571 H 0.3325750000 0 C0_0 C 0.0148318858 0.4532967508 0.6365646094 C2 0.5043514000 1 H1_0 H -0.2985485466 0.2159056570 0.7541700572 H 0.0677642000 0 H2_0 H -0.3289326791 0.4237062247 0.7262762653 H 0.0677642000 0 H3_0 H -0.2497932072 0.4029932752 0.7886611687 H 0.0677642000 0 H8_0 H -0.0990615783 0.4800729971 0.7430055984 H 0.1201610000 0 C3_0 C -0.0464153312 0.1136776155 0.4325970062 C3 -0.3694294000 2 C7_0 C -0.1876427799 0.0820102276 0.4819152859 C3 -0.1393062000 2 N2_0 N 0.0853294067 0.5077042828 0.6322322332 N -0.4826460000 1 N1_0 N 0.0389168876 0.1851625906 0.4274809681 N 0.6580224000 2 C4_0 C -0.0721246643 0.0011313593 0.3825200366 C3 -0.0094750000 2 C6_0 C -0.2119048533 -0.0270710870 0.4318001719 C3 -0.1201610000 2 H7_0 H -0.2355473946 0.1141804059 0.5185632301 H 0.1201610000 0 O0_0 O 0.0842391208 0.1471359279 0.3795558705 O1 -0.3770620000 2 O1_0 O 0.0664946910 0.2863475159 0.4714372027 O1 -0.3770620000 2 C5_0 C -0.1536072730 -0.0714515021 0.3823180385 C3 -0.1201610000 2 H4_0 H -0.0256154138 -0.0259732684 0.3442564015 H 0.1201610000 0 H6_0 H -0.2778626021 -0.0759113355 0.4302415416 H 0.1201610000 0 H5_0 H -0.1724188879 -0.1608700040 0.3439717999 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2073 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/m' _symmetry_Int_Tables_number 11 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z 3 -x,-y,-z 4 x,-y+1/2,z _cell_length_a 8.1879493854 _cell_length_b 6.6115946399 _cell_length_c 11.7878232383 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.4841162734 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3665048720 0.2500000000 0.9266772616 S2 -0.0456008000 3 C8_0 C -0.1469803107 0.2500000000 0.9655989328 C3 0.4517458000 2 C11_0 C -0.3838583151 0.2500000000 0.7761239680 C3 0.0995224000 2 N0_0 N -0.0358189722 0.2500000000 1.0772214045 N -0.5066723000 2 C9_0 C -0.0894016785 0.2500000000 0.8640324615 C3 -0.4854364000 2 C1_0 C -0.5528296513 0.2500000000 0.6854634839 C4 -0.1639421000 3 C10_0 C -0.2263042702 0.2500000000 0.7574814844 C3 -0.1193350000 2 C2_0 C -0.0595213274 0.2500000000 1.1875712034 C3 0.4659746000 2 H0_0 H 0.0932950287 0.2500000000 1.0827712344 H 0.3325750000 0 C0_0 C 0.0847719671 0.2500000000 0.8705039360 C2 0.5043514000 1 H1_0 H -0.6283649992 0.3833654856 0.6939710010 H 0.0677642000 0 H3_0 H -0.5335717293 0.2500000000 0.5970979178 H 0.0677642000 0 H8_0 H -0.2078622101 0.2500000000 0.6697038027 H 0.1201610000 0 C3_0 C 0.0856273221 0.2500000000 1.2903520097 C3 -0.3694294000 2 C7_0 C -0.2218756620 0.2500000000 1.2075202536 C3 -0.1393062000 2 N2_0 N 0.2308470322 0.2500000000 0.8789255934 N -0.4826460000 1 N1_0 N 0.2577464483 0.2500000000 1.2833269601 N 0.6580224000 2 C4_0 C 0.0643848138 0.2500000000 1.4047303382 C3 -0.0094750000 2 C6_0 C -0.2397519131 0.2500000000 1.3207114152 C3 -0.1201610000 2 H7_0 H -0.3363609259 0.2500000000 1.1331224667 H 0.1201610000 0 O0_0 O 0.2859835250 0.2500000000 1.1830536002 O1 -0.3770620000 2 O1_0 O 0.3774829200 0.2500000000 1.3767604578 O1 -0.3770620000 2 C5_0 C -0.0962888325 0.2500000000 1.4203917489 C3 -0.1201610000 2 H4_0 H 0.1783031718 0.2500000000 1.4794581253 H 0.1201610000 0 H6_0 H -0.3676866049 0.2500000000 1.3316410863 H 0.1201610000 0 H5_0 H -0.1108306974 0.2500000000 1.5093352935 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2074 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I b a 2' _symmetry_Int_Tables_number 45 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,-y+1/2,z+1/2 7 x,-y,z+1/2 8 -x,y,z+1/2 _cell_length_a 32.1091115306 _cell_length_b 20.1658145841 _cell_length_c 7.3719580840 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6636431136 0.1899046268 1.3541634409 S2 -0.0456008000 3 C8_0 C -0.7162417045 0.1722166708 1.3474029985 C3 0.4517458000 2 C11_0 C -0.6713449633 0.2727228558 1.3021568216 C3 0.0995224000 2 N0_0 N -0.7340214860 0.1116386992 1.3846635578 N -0.5066723000 2 C9_0 C -0.7390320564 0.2298411722 1.3088720833 C3 -0.4854364000 2 C1_0 C -0.6356417122 0.3193029445 1.2851897811 C4 -0.1639421000 3 C10_0 C -0.7128198714 0.2862119136 1.2820574278 C3 -0.1193350000 2 C2_0 C -0.7176488739 0.0491596606 1.3731929086 C3 0.4659746000 2 H0_0 H -0.7650320060 0.1107361052 1.4225166095 H 0.3325750000 0 C0_0 C -0.7828819532 0.2326576931 1.3016907838 C2 0.5043514000 1 H1_0 H -0.6086607183 0.2971257421 1.2169274805 H 0.0677642000 0 H2_0 H -0.6252485103 0.3365149004 1.4194487427 H 0.0677642000 0 H3_0 H -0.6455740253 0.3628530780 1.2074836045 H 0.0677642000 0 H8_0 H -0.7244498722 0.3350829850 1.2459792048 H 0.1201610000 0 C3_0 C -0.7415863404 -0.0073730258 1.4282373121 C3 -0.3694294000 2 C7_0 C -0.6774040681 0.0363676274 1.3029688088 C3 -0.1393062000 2 N2_0 N -0.8192482883 0.2370754131 1.2990322127 N -0.4826460000 1 N1_0 N -0.7826823011 -0.0017990077 1.5024786882 N 0.6580224000 2 C4_0 C -0.7250303905 -0.0718105852 1.4143744138 C3 -0.0094750000 2 C6_0 C -0.6622796324 -0.0274777293 1.2861802053 C3 -0.1201610000 2 H7_0 H -0.6583675133 0.0771460522 1.2534861644 H 0.1201610000 0 O0_0 O -0.8008300444 -0.0525145934 1.5582245748 O1 -0.3770620000 2 O1_0 O -0.7998228878 0.0549680740 1.5114360270 O1 -0.3770620000 2 C5_0 C -0.6858365807 -0.0825343355 1.3432297974 C3 -0.1201610000 2 H4_0 H -0.7441903628 -0.1124875802 1.4633924021 H 0.1201610000 0 H6_0 H -0.6315964887 -0.0343248891 1.2259576383 H 0.1201610000 0 H5_0 H -0.6736160831 -0.1327860534 1.3324714236 H 0.1201610000 0 O0_1 O -0.5974821752 0.1677765244 1.0266961189 O1 -0.3770620000 2 N1_1 N -0.5786014614 0.1240056123 0.9354781402 N 0.6580224000 2 O1_1 O -0.5711329120 0.0678551540 0.9991147516 O1 -0.3770620000 2 C3_1 C -0.5656677128 0.1392926545 0.7540918873 C3 -0.3694294000 2 C2_1 C -0.5659482930 0.2056323396 0.6846301166 C3 0.4659746000 2 C4_1 C -0.5519962764 0.0859798685 0.6459477747 C3 -0.0094750000 2 N0_1 N -0.5797491839 0.2580696809 0.7868520656 N -0.5066723000 2 C7_1 C -0.5519626991 0.2143293987 0.5044069542 C3 -0.1393062000 2 C5_1 C -0.5387342940 0.0964762203 0.4702024186 C3 -0.1201610000 2 H4_1 H -0.5527938212 0.0364021289 0.7038844367 H 0.1201610000 0 C8_1 C -0.5752677578 0.3247404932 0.7506121794 C3 0.4517458000 2 H0_1 H -0.5952536154 0.2437728945 0.9022406662 H 0.3325750000 0 C6_1 C -0.5389184091 0.1613842350 0.4000925327 C3 -0.1201610000 2 H7_1 H -0.5525202737 0.2636493753 0.4448164612 H 0.1201610000 0 H5_1 H -0.5289056827 0.0548362007 0.3867859448 H 0.1201610000 0 S0_1 S -0.6160207761 0.3785581973 0.7937943809 S2 -0.0456008000 3 C9_1 C -0.5403729090 0.3598214167 0.6898764162 C3 -0.4854364000 2 H6_1 H -0.5294855518 0.1707034368 0.2604898811 H 0.1201610000 0 C11_1 C -0.5869053010 0.4478263838 0.7362892394 C3 0.0995224000 2 C0_1 C -0.5007236594 0.3316224022 0.6625825226 C2 0.5043514000 1 C10_1 C -0.5478507548 0.4296945298 0.6803109911 C3 -0.1193350000 2 C1_1 C -0.6051185578 0.5157148079 0.7472059032 C4 -0.1639421000 3 N2_1 N -0.4672768024 0.3095883429 0.6433320237 N -0.4826460000 1 H8_1 H -0.5245317008 0.4649569016 0.6340814264 H 0.1201610000 0 H1_1 H -0.6143571620 0.5284770778 0.8863781694 H 0.0677642000 0 H2_1 H -0.5821104019 0.5524142614 0.7018789423 H 0.0677642000 0 H3_1 H -0.6331183961 0.5204670799 0.6624492685 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2075 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1493399278 _cell_length_b 9.5307529915 _cell_length_c 15.9405866697 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.3138707776 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7969309421 0.8879695011 -0.4106517169 S2 -0.0456008000 3 C8_0 C -0.5979977530 0.9318333739 -0.3978327510 C3 0.4517458000 2 C11_0 C -0.7358409046 0.7191888232 -0.4459695674 C3 0.0995224000 2 N0_0 N -0.5470926546 1.0587468494 -0.3718713851 N -0.5066723000 2 C9_0 C -0.4878063036 0.8179350151 -0.4204908725 C3 -0.4854364000 2 C1_0 C -0.8585036716 0.6189939732 -0.4698569874 C4 -0.1639421000 3 C10_0 C -0.5690036296 0.6986933690 -0.4474750057 C3 -0.1193350000 2 C2_0 C -0.6333709562 1.1797801356 -0.3450627908 C3 0.4659746000 2 H0_0 H -0.4206294347 1.0686491756 -0.3715359629 H 0.3325750000 0 C0_0 C -0.3155363093 0.8232754918 -0.4194654859 C2 0.5043514000 1 H1_0 H -0.9647976978 0.5980453648 -0.4157204893 H 0.0677642000 0 H2_0 H -0.7952187089 0.5192168746 -0.4905029048 H 0.0677642000 0 H3_0 H -0.9115311666 0.6600859921 -0.5225884944 H 0.0677642000 0 H8_0 H -0.5032793696 0.6007685268 -0.4670315488 H 0.1201610000 0 C3_0 C -0.5458916710 1.3010535913 -0.3237932827 C3 -0.3694294000 2 C7_0 C -0.8084572527 1.1947884559 -0.3380227138 C3 -0.1393062000 2 N2_0 N -0.1720861736 0.8291158218 -0.4192733486 N -0.4826460000 1 N1_0 N -0.3687333421 1.3021942483 -0.3275355092 N 0.6580224000 2 C4_0 C -0.6322948261 1.4269304694 -0.2981018616 C3 -0.0094750000 2 C6_0 C -0.8912927721 1.3192062035 -0.3113688075 C3 -0.1201610000 2 H7_0 H -0.8816819026 1.1075469869 -0.3541543058 H 0.1201610000 0 O0_0 O -0.2847865703 1.1896249843 -0.3455091613 O1 -0.3770620000 2 O1_0 O -0.2992614488 1.4136015015 -0.3130114797 O1 -0.3770620000 2 C5_0 C -0.8034829759 1.4366247539 -0.2910192913 C3 -0.1201610000 2 H4_0 H -0.5594571861 1.5155929087 -0.2837034103 H 0.1201610000 0 H6_0 H -1.0264717129 1.3254638008 -0.3071153619 H 0.1201610000 0 H5_0 H -0.8685404166 1.5343311217 -0.2697515010 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2076 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0358245490 _cell_length_b 21.7265244378 _cell_length_c 7.5413770980 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.0249043261 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2684989919 0.2496372606 -0.8456757569 S2 -0.0456008000 3 C8_0 C -0.1002218776 0.3039041845 -0.9351738784 C3 0.4517458000 2 C11_0 C -0.1202211357 0.1884021442 -0.9294912936 C3 0.0995224000 2 N0_0 N -0.1208222970 0.3662867812 -0.9058968581 N -0.5066723000 2 C9_0 C 0.0655910318 0.2748587728 -1.0272906593 C3 -0.4854364000 2 C1_0 C -0.1872284389 0.1238107610 -0.8999121302 C4 -0.1639421000 3 C10_0 C 0.0514521953 0.2091808008 -1.0210979593 C3 -0.1193350000 2 C2_0 C -0.2725111239 0.4020108548 -0.8545785149 C3 0.4659746000 2 H0_0 H -0.0101082210 0.3915951175 -0.9118575177 H 0.3325750000 0 C0_0 C 0.2272280275 0.3074792779 -1.1159323176 C2 0.5043514000 1 H1_0 H -0.2850209764 0.1155612721 -0.9674009896 H 0.0677642000 0 H2_0 H -0.2557643865 0.1129898454 -0.7474805071 H 0.0677642000 0 H3_0 H -0.0738453680 0.0920559135 -0.9593788000 H 0.0677642000 0 H8_0 H 0.1663004916 0.1787273981 -1.0824876608 H 0.1201610000 0 C3_0 C -0.2725640231 0.4641215950 -0.7904303791 C3 -0.3694294000 2 C7_0 C -0.4340833915 0.3802929027 -0.8654039195 C3 -0.1393062000 2 N2_0 N 0.3617312802 0.3345666746 -1.1896645126 N -0.4826460000 1 N1_0 N -0.1178845529 0.4916015818 -0.7711533464 N 0.6580224000 2 C4_0 C -0.4267618433 0.5012066041 -0.7417651012 C3 -0.0094750000 2 C6_0 C -0.5843704988 0.4175072225 -0.8163239052 C3 -0.1201610000 2 H7_0 H -0.4385950144 0.3344129202 -0.9213224212 H 0.1201610000 0 O0_0 O 0.0298868516 0.4623370107 -0.8311345536 O1 -0.3770620000 2 O1_0 O -0.1306140143 0.5432288071 -0.6962317288 O1 -0.3770620000 2 C5_0 C -0.5825014626 0.4781137685 -0.7532887831 C3 -0.1201610000 2 H4_0 H -0.4172135567 0.5485431231 -0.6992824870 H 0.1201610000 0 H6_0 H -0.7043367005 0.3998647473 -0.8331962373 H 0.1201610000 0 H5_0 H -0.7017982390 0.5065301373 -0.7189360180 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2077 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.1749342337 _cell_length_b 8.0724614898 _cell_length_c 13.4567662162 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.0344457383 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8319498073 0.5312574341 0.0616223785 S2 -0.0456008000 3 C8_0 C -0.7850096593 0.3309946027 0.0167691953 C3 0.4517458000 2 C11_0 C -0.9789252081 0.4795526848 0.1193386077 C3 0.0995224000 2 N0_0 N -0.6717941712 0.2739206418 -0.0365274576 N -0.5066723000 2 C9_0 C -0.8819297430 0.2279357359 0.0463920124 C3 -0.4854364000 2 C1_0 C -1.0714101051 0.6090651893 0.1743208571 C4 -0.1639421000 3 C10_0 C -0.9909963983 0.3146374120 0.1043497564 C3 -0.1193350000 2 C2_0 C -0.5665657481 0.3553438086 -0.0920244731 C3 0.4659746000 2 H0_0 H -0.6599211443 0.1465678793 -0.0400831059 H 0.3325750000 0 C0_0 C -0.8712843890 0.0579963965 0.0191943404 C2 0.5043514000 1 H1_0 H -1.0432351653 0.7264192781 0.1270464629 H 0.0677642000 0 H2_0 H -1.0922742566 0.6339515382 0.2628322997 H 0.0677642000 0 H3_0 H -1.1520928284 0.5671894292 0.1773322499 H 0.0677642000 0 H8_0 H -1.0743483018 0.2552988895 0.1288151239 H 0.1201610000 0 C3_0 C -0.4587896402 0.2635776530 -0.1429428087 C3 -0.3694294000 2 C7_0 C -0.5568993657 0.5295374709 -0.1035492586 C3 -0.1393062000 2 N2_0 N -0.8619005582 -0.0832850588 -0.0037192421 N -0.4826460000 1 N1_0 N -0.4551774739 0.0864208239 -0.1393058157 N 0.6580224000 2 C4_0 C -0.3501889785 0.3453236835 -0.2002093043 C3 -0.0094750000 2 C6_0 C -0.4490017390 0.6075361544 -0.1595558076 C3 -0.1201610000 2 H7_0 H -0.6353686317 0.6057017063 -0.0686825455 H 0.1201610000 0 O0_0 O -0.5504002892 0.0056856888 -0.0884564944 O1 -0.3770620000 2 O1_0 O -0.3586239611 0.0138947783 -0.1864909406 O1 -0.3770620000 2 C5_0 C -0.3444794970 0.5157716748 -0.2083266269 C3 -0.1201610000 2 H4_0 H -0.2716932595 0.2691977754 -0.2373515576 H 0.1201610000 0 H6_0 H -0.4461314432 0.7423308018 -0.1648078501 H 0.1201610000 0 H5_0 H -0.2599262520 0.5779870330 -0.2524126824 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2078 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.2120956391 _cell_length_b 10.1087938812 _cell_length_c 33.0165495922 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4110306881 0.0309907834 0.5425966035 S2 -0.0456008000 3 C8_0 C 0.3611445610 -0.0096507733 0.5922761409 C3 0.4517458000 2 C11_0 C 0.4804507283 0.1907029850 0.5550506766 C3 0.0995224000 2 N0_0 N 0.2985364322 -0.1285284295 0.6067132045 N -0.5066723000 2 C9_0 C 0.3952381999 0.0994856705 0.6175439524 C3 -0.4854364000 2 C1_0 C 0.5632519190 0.2805704283 0.5241057500 C4 -0.1639421000 3 C10_0 C 0.4609175725 0.2118644575 0.5957105323 C3 -0.1193350000 2 C2_0 C 0.2675098467 -0.2479032250 0.5879160380 C3 0.4659746000 2 H0_0 H 0.2756004644 -0.1352615377 0.6376874363 H 0.3325750000 0 C0_0 C 0.3750878632 0.0961266125 0.6599854132 C2 0.5043514000 1 H1_0 H 0.7092177654 0.2540938050 0.5188597104 H 0.0677642000 0 H2_0 H 0.5609723358 0.3830038101 0.5350875142 H 0.0677642000 0 H3_0 H 0.4916186281 0.2778372016 0.4947580814 H 0.0677642000 0 H8_0 H 0.4938355883 0.3051641978 0.6102985223 H 0.1201610000 0 C3_0 C 0.2136277830 -0.3611195234 0.6113744405 C3 -0.3694294000 2 C7_0 C 0.2874783174 -0.2668826074 0.5458072853 C3 -0.1393062000 2 N2_0 N 0.3616141138 0.0939231048 0.6953344700 N -0.4826460000 1 N1_0 N 0.1849795775 -0.3559344036 0.6542201344 N 0.6580224000 2 C4_0 C 0.1858465395 -0.4844185557 0.5926935931 C3 -0.0094750000 2 C6_0 C 0.2596698367 -0.3892277351 0.5280748950 C3 -0.1201610000 2 H7_0 H 0.3242354209 -0.1854487116 0.5258980828 H 0.1201610000 0 O0_0 O 0.2079988377 -0.2473407426 0.6728858100 O1 -0.3770620000 2 O1_0 O 0.1369574019 -0.4580642220 0.6726536372 O1 -0.3770620000 2 C5_0 C 0.2086561436 -0.4992581683 0.5514794074 C3 -0.1201610000 2 H4_0 H 0.1453008344 -0.5676358449 0.6114716217 H 0.1201610000 0 H6_0 H 0.2777401443 -0.3979623967 0.4954110869 H 0.1201610000 0 H5_0 H 0.1855570693 -0.5956128430 0.5377278321 H 0.1201610000 0 O0_1 O 0.8786680528 0.0253366773 0.5781118060 O1 -0.3770620000 2 N1_1 N 0.9063636170 0.1286081008 0.5991080473 N 0.6580224000 2 O1_1 O 0.9434980049 0.2366555472 0.5827338453 O1 -0.3770620000 2 C3_1 C 0.8955898096 0.1209672639 0.6423868718 C3 -0.3694294000 2 C2_1 C 0.8518551598 0.0007106934 0.6634512739 C3 0.4659746000 2 C4_1 C 0.9313689755 0.2381855026 0.6639845853 C3 -0.0094750000 2 N0_1 N 0.8072335405 -0.1112564522 0.6422424886 N -0.5066723000 2 C7_1 C 0.8565192028 0.0056159212 0.7061737585 C3 -0.1393062000 2 C5_1 C 0.9298331110 0.2394964269 0.7057427232 C3 -0.1201610000 2 H4_1 H 0.9611617635 0.3276622558 0.6470062252 H 0.1201610000 0 C8_1 C 0.7475123827 -0.2337688945 0.6544567544 C3 0.4517458000 2 H0_1 H 0.8213223698 -0.0963308669 0.6112977197 H 0.3325750000 0 C6_1 C 0.8944944960 0.1215785537 0.7268312923 C3 -0.1201610000 2 H7_1 H 0.8311843050 -0.0842072160 0.7234148908 H 0.1201610000 0 H5_1 H 0.9579883234 0.3311380645 0.7219053625 H 0.1201610000 0 S0_1 S 0.6853434213 -0.2831674776 0.7027779469 S2 -0.0456008000 3 C9_1 C 0.7228547808 -0.3386199598 0.6271096567 C3 -0.4854364000 2 H6_1 H 0.8961870319 0.1203697343 0.7598495894 H 0.1201610000 0 C11_1 C 0.6270245904 -0.4424038025 0.6870380121 C3 0.0995224000 2 C0_1 C 0.7566836001 -0.3265543284 0.5852459284 C2 0.5043514000 1 C10_1 C 0.6560506678 -0.4556736383 0.6463184112 C3 -0.1193350000 2 C1_1 C 0.5523607214 -0.5417303438 0.7161357886 C4 -0.1639421000 3 N2_1 N 0.7837490074 -0.3145844472 0.5504659969 N -0.4826460000 1 H8_1 H 0.6319963957 -0.5470613710 0.6298758301 H 0.1201610000 0 H1_1 H 0.5316431183 -0.6365634508 0.7006401763 H 0.0677642000 0 H2_1 H 0.4183745146 -0.5094308332 0.7284508916 H 0.0677642000 0 H3_1 H 0.6447770562 -0.5569704876 0.7421265801 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2079 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 42.5480662485 _cell_length_b 3.8783131685 _cell_length_c 7.2958573392 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4101662930 0.8871703986 0.8869251266 S2 -0.0456008000 3 C8_0 C 0.4002626945 0.7277295600 0.6729008999 C3 0.4517458000 2 C11_0 C 0.4499220392 0.8136765095 0.8515946206 C3 0.0995224000 2 N0_0 N 0.3705071955 0.7392830641 0.5981969291 N -0.5066723000 2 C9_0 C 0.4270841848 0.6204429639 0.5786807701 C3 -0.4854364000 2 C1_0 C 0.4737201330 0.8982968147 0.9946775516 C4 -0.1639421000 3 C10_0 C 0.4551740507 0.6735729874 0.6821415841 C3 -0.1193350000 2 C2_0 C 0.3422758111 0.6797828853 0.6838259894 C3 0.4659746000 2 H0_0 H 0.3679007237 0.8179811852 0.4639397499 H 0.3325750000 0 C0_0 C 0.4259959999 0.4648935755 0.4041569185 C2 0.5043514000 1 H1_0 H 0.4724105828 1.1709574549 1.0338390312 H 0.0677642000 0 H2_0 H 0.4973749708 0.8448030928 0.9416079148 H 0.0677642000 0 H3_0 H 0.4699031710 0.7486348774 1.1207180705 H 0.0677642000 0 H8_0 H 0.4784009071 0.6032890299 0.6327363723 H 0.1201610000 0 C3_0 C 0.3131736071 0.7662375303 0.5970369906 C3 -0.3694294000 2 C7_0 C 0.3405788875 0.5258097212 0.8589783482 C3 -0.1393062000 2 N2_0 N 0.4253035509 0.3289712608 0.2608811374 N -0.4826460000 1 N1_0 N 0.3118621444 0.9294893729 0.4205738817 N 0.6580224000 2 C4_0 C 0.2843782364 0.6980893209 0.6844034403 C3 -0.0094750000 2 C6_0 C 0.3119974523 0.4539247916 0.9410990860 C3 -0.1201610000 2 H7_0 H 0.3622553286 0.4542254822 0.9285439863 H 0.1201610000 0 O0_0 O 0.2860878736 1.0317876865 0.3601926852 O1 -0.3770620000 2 O1_0 O 0.3370004874 0.9686065703 0.3296217753 O1 -0.3770620000 2 C5_0 C 0.2836252274 0.5381263552 0.8533465703 C3 -0.1201610000 2 H4_0 H 0.2628772399 0.7751739709 0.6153248578 H 0.1201610000 0 H6_0 H 0.3117552957 0.3251024106 1.0739237258 H 0.1201610000 0 H5_0 H 0.2611646510 0.4739975359 0.9157411148 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2080 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 23.7423445289 _cell_length_b 6.3204830917 _cell_length_c 8.1876488737 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0960608540 0.2500000000 0.6703351694 S2 -0.0456008000 3 C8_0 C 0.1174363536 0.2500000000 0.8717023858 C3 0.4517458000 2 C11_0 C 0.0248683458 0.2500000000 0.7214448641 C3 0.0995224000 2 N0_0 N 0.1715675049 0.2500000000 0.9300392293 N -0.5066723000 2 C9_0 C 0.0701243607 0.2500000000 0.9751040633 C3 -0.4854364000 2 C1_0 C -0.0194801787 0.2500000000 0.5918625431 C4 -0.1639421000 3 C10_0 C 0.0181105850 0.2500000000 0.8875165662 C3 -0.1193350000 2 C2_0 C 0.2227248750 0.2500000000 0.8529705272 C3 0.4659746000 2 H0_0 H 0.1765206961 0.2500000000 1.0560292641 H 0.3325750000 0 C0_0 C 0.0747718854 0.2500000000 1.1462195197 C2 0.5043514000 1 H1_0 H -0.0011024265 0.2500000000 0.4691984630 H 0.0677642000 0 H2_0 H -0.0462712396 0.3911361167 0.6035778893 H 0.0677642000 0 H8_0 H -0.0226696373 0.2500000000 0.9482007808 H 0.1201610000 0 C3_0 C 0.2737115361 0.2500000000 0.9474348596 C3 -0.3694294000 2 C7_0 C 0.2289626379 0.2500000000 0.6812583806 C3 -0.1393062000 2 N2_0 N 0.0797816417 0.2500000000 1.2886038200 N -0.4826460000 1 N1_0 N 0.2740631643 0.2500000000 1.1227442761 N 0.6580224000 2 C4_0 C 0.3265922458 0.2500000000 0.8705881832 C3 -0.0094750000 2 C6_0 C 0.2814911898 0.2500000000 0.6080362553 C3 -0.1201610000 2 H7_0 H 0.1919942785 0.2500000000 0.6028725426 H 0.1201610000 0 O0_0 O 0.2277507202 0.2500000000 1.1996391918 O1 -0.3770620000 2 O1_0 O 0.3200321415 0.2500000000 1.1970116683 O1 -0.3770620000 2 C5_0 C 0.3308586086 0.2500000000 0.7025908153 C3 -0.1201610000 2 H4_0 H 0.3635587460 0.2500000000 0.9486924484 H 0.1201610000 0 H6_0 H 0.2840397439 0.2500000000 0.4749871620 H 0.1201610000 0 H5_0 H 0.3720772385 0.2500000000 0.6442328420 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2081 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1030596390 _cell_length_b 8.1931909385 _cell_length_c 10.9461516237 _cell_angle_alpha 79.6869857708 _cell_angle_beta 84.1556395402 _cell_angle_gamma 98.4078250393 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7620636262 0.6072112123 0.7650605653 S2 -0.0456008000 3 C8_0 C 0.7950816750 0.8237030782 0.7202905118 C3 0.4517458000 2 C11_0 C 0.7798364996 0.6150478880 0.9214447337 C3 0.0995224000 2 N0_0 N 0.7905409313 0.9155442310 0.6031120258 N -0.5066723000 2 C9_0 C 0.8240585357 0.8990008533 0.8240140281 C3 -0.4854364000 2 C1_0 C 0.7545931081 0.4576403713 1.0182813714 C4 -0.1639421000 3 C10_0 C 0.8145564885 0.7783170721 0.9371763196 C3 -0.1193350000 2 C2_0 C 0.7430781980 0.8666924201 0.4951491567 C3 0.4659746000 2 H0_0 H 0.8039632092 1.0450294759 0.5945763164 H 0.3325750000 0 C0_0 C 0.8523280900 1.0745451628 0.8162176089 C2 0.5043514000 1 H1_0 H 0.8408818467 0.3672063854 0.9893367623 H 0.0677642000 0 H2_0 H 0.6041866516 0.3936943835 1.0372495473 H 0.0677642000 0 H3_0 H 0.7967766697 0.4876928125 1.1063392927 H 0.0677642000 0 H8_0 H 0.8346053932 0.8126632780 1.0270815118 H 0.1201610000 0 C3_0 C 0.7020254310 0.9878768712 0.3937294396 C3 -0.3694294000 2 C7_0 C 0.7301065315 0.6990575231 0.4774013172 C3 -0.1393062000 2 N2_0 N 0.8750982212 1.2206810047 0.8091856683 N -0.4826460000 1 N1_0 N 0.7200335092 1.1640863345 0.3960478598 N 0.6580224000 2 C4_0 C 0.6387589220 0.9374764839 0.2863597846 C3 -0.0094750000 2 C6_0 C 0.6690401827 0.6522746218 0.3706090884 C3 -0.1201610000 2 H7_0 H 0.7729321381 0.6041828778 0.5470422546 H 0.1201610000 0 O0_0 O 0.6730691779 1.2608005199 0.3070158403 O1 -0.3770620000 2 O1_0 O 0.7834705888 1.2183545941 0.4879570889 O1 -0.3770620000 2 C5_0 C 0.6185918193 0.7708860602 0.2754895562 C3 -0.1201610000 2 H4_0 H 0.6069717250 1.0344107872 0.2132917821 H 0.1201610000 0 H6_0 H 0.6631331913 0.5216539377 0.3606442325 H 0.1201610000 0 H5_0 H 0.5658937245 0.7324478192 0.1932711468 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2082 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 21.7554024785 _cell_length_b 14.2221449748 _cell_length_c 3.8984654386 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6471261082 0.7873038367 0.2948479941 S2 -0.0456008000 3 C8_0 C -0.6525806993 0.6754303967 0.4624521637 C3 0.4517458000 2 C11_0 C -0.5700503923 0.7745649350 0.1929407258 C3 0.0995224000 2 N0_0 N -0.7037506712 0.6350861709 0.6069054960 N -0.5066723000 2 C9_0 C -0.5956984200 0.6292634551 0.4327068594 C3 -0.4854364000 2 C1_0 C -0.5368644153 0.8568066703 0.0414575714 C4 -0.1639421000 3 C10_0 C -0.5492839976 0.6867780912 0.2800697261 C3 -0.1193350000 2 C2_0 C -0.7599461413 0.6722588025 0.6912523348 C3 0.4659746000 2 H0_0 H -0.6997180511 0.5661484712 0.6900737830 H 0.3325750000 0 C0_0 C -0.5857643480 0.5371033710 0.5547356255 C2 0.5043514000 1 H1_0 H -0.5165352587 0.9016507875 0.2423351214 H 0.0677642000 0 H2_0 H -0.5680134129 0.9010691510 -0.1105222452 H 0.0677642000 0 H3_0 H -0.4997239581 0.8328824306 -0.1274800858 H 0.0677642000 0 H8_0 H -0.5026010463 0.6612285528 0.2402010610 H 0.1201610000 0 C3_0 C -0.8043753533 0.6168141877 0.8735977746 C3 -0.3694294000 2 C7_0 C -0.7774354167 0.7652244219 0.6094525959 C3 -0.1393062000 2 N2_0 N -0.5783811034 0.4609057944 0.6608769745 N -0.4826460000 1 N1_0 N -0.7911298913 0.5245548263 1.0001398441 N 0.6580224000 2 C4_0 C -0.8629390832 0.6530954112 0.9497658540 C3 -0.0094750000 2 C6_0 C -0.8350757151 0.7998032199 0.6891059453 C3 -0.1201610000 2 H7_0 H -0.7458479923 0.8125123295 0.4803937384 H 0.1201610000 0 O0_0 O -0.8287835536 0.4846191303 1.1934904651 O1 -0.3770620000 2 O1_0 O -0.7408937921 0.4854839492 0.9170966624 O1 -0.3770620000 2 C5_0 C -0.8786844345 0.7434216285 0.8564402787 C3 -0.1201610000 2 H4_0 H -0.8943950925 0.6078072150 1.0899779945 H 0.1201610000 0 H6_0 H -0.8465465467 0.8717101047 0.6183290328 H 0.1201610000 0 H5_0 H -0.9235146226 0.7725166244 0.9189923831 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2083 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9258000061 _cell_length_b 16.1260675738 _cell_length_c 19.0939421335 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2568121102 0.8585379039 0.7787399790 S2 -0.0456008000 3 C8_0 C 0.1401343420 0.9599228689 0.7615957457 C3 0.4517458000 2 C11_0 C 0.4219531521 0.8831319401 0.8607379076 C3 0.0995224000 2 N0_0 N -0.0215402022 0.9897729310 0.7030725023 N -0.5066723000 2 C9_0 C 0.2313231490 1.0111544263 0.8179922380 C3 -0.4854364000 2 C1_0 C 0.5606687956 0.8168221669 0.9070010812 C4 -0.1639421000 3 C10_0 C 0.3918929387 0.9662962938 0.8733876001 C3 -0.1193350000 2 C2_0 C -0.1271827812 0.9519816491 0.6426422989 C3 0.4659746000 2 H0_0 H -0.0837743269 1.0523696354 0.7030842823 H 0.3325750000 0 C0_0 C 0.1531151111 1.0964289418 0.8207273510 C2 0.5043514000 1 H1_0 H 0.7168811947 0.7719201822 0.8781497215 H 0.0677642000 0 H2_0 H 0.3551926643 0.7811884782 0.9319723814 H 0.0677642000 0 H3_0 H 0.7162694976 0.8444943700 0.9486402897 H 0.0677642000 0 H8_0 H 0.4833827944 0.9957900308 0.9210010139 H 0.1201610000 0 C3_0 C -0.2967203118 0.9993944359 0.5894975746 C3 -0.3694294000 2 C7_0 C -0.0808224894 0.8666110524 0.6287766819 C3 -0.1393062000 2 N2_0 N 0.0789978336 1.1667068282 0.8240227169 N -0.4826460000 1 N1_0 N -0.3939560745 1.0846294110 0.5991193302 N 0.6580224000 2 C4_0 C -0.3859842827 0.9632626747 0.5251846293 C3 -0.0094750000 2 C6_0 C -0.1749266234 0.8322702542 0.5652433395 C3 -0.1201610000 2 H7_0 H 0.0282174009 0.8254080880 0.6678513282 H 0.1201610000 0 O0_0 O -0.2999793395 1.1226323802 0.6539008930 O1 -0.3770620000 2 O1_0 O -0.5732880516 1.1187619368 0.5536701866 O1 -0.3770620000 2 C5_0 C -0.3201727039 0.8806178406 0.5119429303 C3 -0.1201610000 2 H4_0 H -0.5100694960 1.0027755521 0.4867668349 H 0.1201610000 0 H6_0 H -0.1355365049 0.7660067835 0.5578126421 H 0.1201610000 0 H5_0 H -0.3843484214 0.8539206741 0.4612228906 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2084 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.6843344857 _cell_length_b 14.0098304725 _cell_length_c 8.4722133742 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.7585337248 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6241143960 0.5823393277 -0.1353374951 S2 -0.0456008000 3 C8_0 C -0.6645255699 0.6151857262 -0.3082656722 C3 0.4517458000 2 C11_0 C -0.7899116797 0.5692140385 -0.0076916758 C3 0.0995224000 2 N0_0 N -0.5775334811 0.6324045748 -0.4677415086 N -0.5066723000 2 C9_0 C -0.8036412754 0.6197908744 -0.2644002642 C3 -0.4854364000 2 C1_0 C -0.8234283605 0.5353415561 0.1688582159 C4 -0.1639421000 3 C10_0 C -0.8726840081 0.5928061344 -0.0937471538 C3 -0.1193350000 2 C2_0 C -0.4412380993 0.6344342689 -0.5329399619 C3 0.4659746000 2 H0_0 H -0.6188620026 0.6466080219 -0.5593140860 H 0.3325750000 0 C0_0 C -0.8672965135 0.6482367155 -0.3771459410 C2 0.5043514000 1 H1_0 H -0.7973472412 0.5881603819 0.2480614566 H 0.0677642000 0 H2_0 H -0.7702674359 0.4687516399 0.1727849027 H 0.0677642000 0 H3_0 H -0.9308946053 0.5216668296 0.2245778842 H 0.0677642000 0 H8_0 H -0.9808440392 0.5911368747 -0.0379327489 H 0.1201610000 0 C3_0 C -0.3738914390 0.6490093042 -0.7099179625 C3 -0.3694294000 2 C7_0 C -0.3592472596 0.6233066404 -0.4340670547 C3 -0.1393062000 2 N2_0 N -0.9207040478 0.6721878408 -0.4704180066 N -0.4826460000 1 N1_0 N -0.4431197741 0.6532776787 -0.8273585349 N 0.6580224000 2 C4_0 C -0.2345864431 0.6595433111 -0.7767981754 C3 -0.0094750000 2 C6_0 C -0.2220758226 0.6329013079 -0.5031728108 C3 -0.1201610000 2 H7_0 H -0.4037181919 0.6110813889 -0.2993942183 H 0.1201610000 0 O0_0 O -0.5695293061 0.6586114429 -0.7726702674 O1 -0.3770620000 2 O1_0 O -0.3781963484 0.6509723975 -0.9810816135 O1 -0.3770620000 2 C5_0 C -0.1586281865 0.6537794002 -0.6744178157 C3 -0.1201610000 2 H4_0 H -0.1898699266 0.6738280680 -0.9108265303 H 0.1201610000 0 H6_0 H -0.1619829584 0.6266706038 -0.4227023550 H 0.1201610000 0 H5_0 H -0.0515172056 0.6660013558 -0.7245826011 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2085 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5490066674 _cell_length_b 15.1558325268 _cell_length_c 12.4942382753 _cell_angle_alpha 90.0000000000 _cell_angle_beta 48.3803662107 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3536471168 0.9355152940 0.5757609622 S2 -0.0456008000 3 C8_0 C -1.2624242262 1.0339862819 0.5870591355 C3 0.4517458000 2 C11_0 C -1.4716843330 0.9037590528 0.7486962883 C3 0.0995224000 2 N0_0 N -1.1457623571 1.0963559941 0.4816208184 N -0.5066723000 2 C9_0 C -1.3255760388 1.0415023039 0.7231755909 C3 -0.4854364000 2 C1_0 C -1.5833394565 0.8177791907 0.8079726194 C4 -0.1639421000 3 C10_0 C -1.4432193712 0.9667900273 0.8124214645 C3 -0.1193350000 2 C2_0 C -1.0559691274 1.0966816949 0.3408443377 C3 0.4659746000 2 H0_0 H -1.1052233557 1.1526384579 0.5055726963 H 0.3325750000 0 C0_0 C -1.2797013591 1.1136007539 0.7696190204 C2 0.5043514000 1 H1_0 H -1.4807486218 0.7619126343 0.7413595821 H 0.0677642000 0 H2_0 H -1.7189651532 0.8145101762 0.8158012111 H 0.0677642000 0 H3_0 H -1.6389952362 0.8089398822 0.9156495677 H 0.0677642000 0 H8_0 H -1.5029576430 0.9600370381 0.9206236412 H 0.1201610000 0 C3_0 C -0.9322223066 1.1703089611 0.2498136248 C3 -0.3694294000 2 C7_0 C -1.0745493516 1.0256640649 0.2768015263 C3 -0.1393062000 2 N2_0 N -1.2470849022 1.1721395592 0.8137897400 N -0.4826460000 1 N1_0 N -0.8901191174 1.2451177023 0.2978234578 N 0.6580224000 2 C4_0 C -0.8406292806 1.1714651764 0.1062046085 C3 -0.0094750000 2 C6_0 C -0.9776248064 1.0270746434 0.1336292261 C3 -0.1201610000 2 H7_0 H -1.1609710512 0.9665856147 0.3376051715 H 0.1201610000 0 O0_0 O -0.7826639795 1.3074045513 0.2144399048 O1 -0.3770620000 2 O1_0 O -0.9609390968 1.2455639137 0.4247790441 O1 -0.3770620000 2 C5_0 C -0.8618765310 1.1005662293 0.0472636894 C3 -0.1201610000 2 H4_0 H -0.7515403622 1.2296316390 0.0432408657 H 0.1201610000 0 H6_0 H -0.9922333626 0.9689963610 0.0893727324 H 0.1201610000 0 H5_0 H -0.7898829293 1.1026421421 -0.0642952905 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2086 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 19.4895225357 _cell_length_b 8.6700478777 _cell_length_c 7.1991315027 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0011633652 0.2906007708 0.4941666792 S2 -0.0456008000 3 C8_0 C 0.0196206229 0.1058714500 0.5660898295 C3 0.4517458000 2 C11_0 C 0.0835985677 0.3521515616 0.5051979065 C3 0.0995224000 2 N0_0 N -0.0246685109 -0.0179234139 0.5719452632 N -0.5066723000 2 C9_0 C 0.0903077143 0.0941399978 0.5975211209 C3 -0.4854364000 2 C1_0 C 0.1022202981 0.5139827529 0.4563767418 C4 -0.1639421000 3 C10_0 C 0.1258935060 0.2349135692 0.5608050536 C3 -0.1193350000 2 C2_0 C -0.0933321365 -0.0222449364 0.6140437334 C3 0.4659746000 2 H0_0 H -0.0055801126 -0.1262578317 0.5418677172 H 0.3325750000 0 C0_0 C 0.1218916616 -0.0432432575 0.6580574113 C2 0.5043514000 1 H1_0 H 0.1568313765 0.5189387509 0.4197463217 H 0.0677642000 0 H2_0 H 0.0936014114 0.5935646935 0.5729185381 H 0.0677642000 0 H3_0 H 0.0721003399 0.5557444954 0.3378204989 H 0.0677642000 0 H8_0 H 0.1812126120 0.2470677049 0.5738060964 H 0.1201610000 0 C3_0 C -0.1322648074 -0.1610058144 0.5913786651 C3 -0.3694294000 2 C7_0 C -0.1284827409 0.1074269695 0.6847208137 C3 -0.1393062000 2 N2_0 N 0.1475489005 -0.1575322409 0.7100555456 N -0.4826460000 1 N1_0 N -0.1025109302 -0.3015584169 0.5235711094 N 0.6580224000 2 C4_0 C -0.2019992742 -0.1662464829 0.6407696341 C3 -0.0094750000 2 C6_0 C -0.1969497260 0.0994818472 0.7336430233 C3 -0.1201610000 2 H7_0 H -0.1004407262 0.2144572934 0.7054718153 H 0.1201610000 0 O0_0 O -0.1399606472 -0.4153219336 0.4951528228 O1 -0.3770620000 2 O1_0 O -0.0383772038 -0.3073756329 0.4946261576 O1 -0.3770620000 2 C5_0 C -0.2344994537 -0.0379094429 0.7126536118 C3 -0.1201610000 2 H4_0 H -0.2294904250 -0.2747073988 0.6260711134 H 0.1201610000 0 H6_0 H -0.2213820889 0.2011231260 0.7935737022 H 0.1201610000 0 H5_0 H -0.2878772579 -0.0453988140 0.7560412806 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2087 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c 2_1' _symmetry_Int_Tables_number 36 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x,-y,z+1/2 4 -x,y,z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z+1/2 7 x+1/2,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.6021189687 _cell_length_b 8.4021725084 _cell_length_c 22.4761650059 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0000000000 -0.8176729395 0.2415307768 S2 -0.0456008000 3 C8_0 C -0.0000000000 -0.6483799392 0.1980362215 C3 0.4517458000 2 C11_0 C -0.0000000000 -0.7103680557 0.3075811558 C3 0.0995224000 2 N0_0 N -0.0000000000 -0.6401044877 0.1371684758 N -0.5066723000 2 C9_0 C -0.0000000000 -0.5126146550 0.2344962662 C3 -0.4854364000 2 C1_0 C -0.0000000000 -0.7959881542 0.3657456963 C4 -0.1639421000 3 C10_0 C -0.0000000000 -0.5501729292 0.2965484611 C3 -0.1193350000 2 C2_0 C -0.0000000000 -0.7563654567 0.0945189084 C3 0.4659746000 2 H0_0 H -0.0000000000 -0.5275953853 0.1184104555 H 0.3325750000 0 C0_0 C -0.0000000000 -0.3577189753 0.2107957648 C2 0.5043514000 1 H1_0 H 0.1342500965 -0.8726596802 0.3707230436 H 0.0677642000 0 H3_0 H -0.0000000000 -0.7088716127 0.4021497725 H 0.0677642000 0 H8_0 H -0.0000000000 -0.4606276521 0.3315534640 H 0.1201610000 0 C3_0 C -0.0000000000 -0.7157723659 0.0323799135 C3 -0.3694294000 2 C7_0 C -0.0000000000 -0.9201013993 0.1085107243 C3 -0.1393062000 2 N2_0 N -0.0000000000 -0.2301824985 0.1897439408 N -0.4826460000 1 N1_0 N -0.0000000000 -0.5545571407 0.0114576806 N 0.6580224000 2 C4_0 C -0.0000000000 -0.8354189413 -0.0114128167 C3 -0.0094750000 2 C6_0 C -0.0000000000 -1.0355867985 0.0647452204 C3 -0.1201610000 2 H7_0 H -0.0000000000 -0.9612014519 0.1543232579 H 0.1201610000 0 O0_0 O -0.0000000000 -0.5280771737 -0.0432708130 O1 -0.3770620000 2 O1_0 O -0.0000000000 -0.4418009778 0.0487929535 O1 -0.3770620000 2 C5_0 C -0.0000000000 -0.9941767829 0.0042611433 C3 -0.1201610000 2 H4_0 H -0.0000000000 -0.7980143823 -0.0577202826 H 0.1201610000 0 H6_0 H -0.0000000000 -1.1602023847 0.0780583457 H 0.1201610000 0 H5_0 H -0.0000000000 -1.0864252121 -0.0296058757 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2088 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 15.7510770981 _cell_length_b 20.1323507489 _cell_length_c 3.8360710149 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3295787862 0.1554065686 0.8035522575 S2 -0.0456008000 3 C8_0 C 0.4321662519 0.1739340578 0.9291638055 C3 0.4517458000 2 C11_0 C 0.3369661546 0.0741834861 0.9528065768 C3 0.0995224000 2 N0_0 N 0.4754290318 0.2319554822 0.8666737334 N -0.5066723000 2 C9_0 C 0.4700693294 0.1186666337 1.0888004157 C3 -0.4854364000 2 C1_0 C 0.2650779957 0.0266977524 0.9116002102 C4 -0.1639421000 3 C10_0 C 0.4146916549 0.0625536253 1.0991700781 C3 -0.1193350000 2 C2_0 C 0.4490864438 0.2912570153 0.7291849264 C3 0.4659746000 2 H0_0 H 0.5405787578 0.2311538450 0.9047169343 H 0.3325750000 0 C0_0 C 0.5535145181 0.1192853934 1.2211739504 C2 0.5043514000 1 H1_0 H 0.2502529877 0.0187198940 0.6351008200 H 0.0677642000 0 H2_0 H 0.2071695911 0.0451573859 1.0390080507 H 0.0677642000 0 H3_0 H 0.2827942579 -0.0213293048 1.0259702533 H 0.0677642000 0 H8_0 H 0.4313432301 0.0152187977 1.2165034306 H 0.1201610000 0 C3_0 C 0.5100346720 0.3409584315 0.6335770862 C3 -0.3694294000 2 C7_0 C 0.3626121653 0.3070730951 0.6744595260 C3 -0.1393062000 2 N2_0 N 0.6226312806 0.1197068653 1.3342724911 N -0.4826460000 1 N1_0 N 0.5997576098 0.3320817605 0.6793253858 N 0.6580224000 2 C4_0 C 0.4837576527 0.4016024579 0.4876130886 C3 -0.0094750000 2 C6_0 C 0.3379943184 0.3671612486 0.5317254770 C3 -0.1201610000 2 H7_0 H 0.3134397629 0.2723877613 0.7550919587 H 0.1201610000 0 O0_0 O 0.6267419524 0.2811957525 0.8378310656 O1 -0.3770620000 2 O1_0 O 0.6491826157 0.3751334358 0.5629593785 O1 -0.3770620000 2 C5_0 C 0.3987572444 0.4149730409 0.4358962309 C3 -0.1201610000 2 H4_0 H 0.5329350359 0.4371746762 0.4188350841 H 0.1201610000 0 H6_0 H 0.2702813055 0.3768612646 0.4997530857 H 0.1201610000 0 H5_0 H 0.3791479835 0.4620214524 0.3217931807 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2089 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.1706741139 _cell_length_b 8.3491759462 _cell_length_c 22.6736415478 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8847886176 0.1908681731 0.9319638030 S2 -0.0456008000 3 C8_0 C -0.8781298239 0.3650866153 0.9724716412 C3 0.4517458000 2 C11_0 C -0.8781368720 0.2914079416 0.8651009614 C3 0.0995224000 2 N0_0 N -0.8769891227 0.3788710711 1.0326633288 N -0.5066723000 2 C9_0 C -0.8737018945 0.4980925085 0.9345161054 C3 -0.4854364000 2 C1_0 C -0.8786796977 0.1976892946 0.8091112666 C4 -0.1639421000 3 C10_0 C -0.8730027244 0.4535250362 0.8736183350 C3 -0.1193350000 2 C2_0 C -0.8752414588 0.2656538995 1.0764431396 C3 0.4659746000 2 H0_0 H -0.8754769391 0.4938011019 1.0499196777 H 0.3325750000 0 C0_0 C -0.8716267831 0.6559865731 0.9562695208 C2 0.5043514000 1 H1_0 H -0.8802297109 0.2792857465 0.7712279156 H 0.0677642000 0 H2_0 H -0.9454584488 0.1188594884 0.8065445168 H 0.0677642000 0 H3_0 H -0.8109424556 0.1208688614 0.8054936396 H 0.0677642000 0 H8_0 H -0.8701683847 0.5395041936 0.8375607184 H 0.1201610000 0 C3_0 C -0.8754330540 0.3131834364 1.1373469395 C3 -0.3694294000 2 C7_0 C -0.8736230972 0.0993608352 1.0649988231 C3 -0.1393062000 2 N2_0 N -0.8715813837 0.7852691340 0.9763964085 N -0.4826460000 1 N1_0 N -0.8779188674 0.4774381473 1.1555745023 N 0.6580224000 2 C4_0 C -0.8730015709 0.1978551903 1.1826144822 C3 -0.0094750000 2 C6_0 C -0.8714434827 -0.0118525962 1.1101446306 C3 -0.1201610000 2 H7_0 H -0.8740509580 0.0532916962 1.0201823475 H 0.1201610000 0 O0_0 O -0.8813926128 0.5099086837 1.2092037217 O1 -0.3770620000 2 O1_0 O -0.8765808797 0.5867404388 1.1168591016 O1 -0.3770620000 2 C5_0 C -0.8708213338 0.0365432598 1.1694637146 C3 -0.1201610000 2 H4_0 H -0.8724850287 0.2408023229 1.2278898485 H 0.1201610000 0 H6_0 H -0.8699954450 -0.1388126155 1.0991639743 H 0.1201610000 0 H5_0 H -0.8673620892 -0.0523258915 1.2044872215 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2090 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1569274282 _cell_length_b 14.2302760049 _cell_length_c 21.7055819900 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.2785049608 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.6044758471 -0.4053357915 0.5800182030 S2 -0.0456008000 3 C8_0 C -1.3835607754 -0.4037070591 0.5535866281 C3 0.4517458000 2 C11_0 C -1.6088729779 -0.4524053587 0.6543281303 C3 0.0995224000 2 N0_0 N -1.2828623038 -0.3701755895 0.4959258754 N -0.5066723000 2 C9_0 C -1.3160836063 -0.4407461424 0.6011185204 C3 -0.4854364000 2 C1_0 C -1.7760039497 -0.4680285476 0.7042618419 C4 -0.1639421000 3 C10_0 C -1.4461470315 -0.4679450081 0.6577387407 C3 -0.1193350000 2 C2_0 C -1.3214988862 -0.3386216820 0.4421269090 C3 0.4659746000 2 H0_0 H -1.1519381768 -0.3706623048 0.4893125789 H 0.3325750000 0 C0_0 C -1.1393483634 -0.4482424559 0.5937794005 C2 0.5043514000 1 H1_0 H -1.8794401929 -0.4802891759 0.6822400529 H 0.0677642000 0 H2_0 H -1.8117037342 -0.4065701994 0.7361638716 H 0.0677642000 0 H3_0 H -1.7687103702 -0.5292801432 0.7341505156 H 0.0677642000 0 H8_0 H -1.4167414454 -0.4990105489 0.6990287348 H 0.1201610000 0 C3_0 C -1.1864389275 -0.3149928412 0.3854042646 C3 -0.3694294000 2 C7_0 C -1.4908012621 -0.3287235655 0.4383234516 C3 -0.1393062000 2 N2_0 N -0.9924736291 -0.4538222828 0.5880577248 N -0.4826460000 1 N1_0 N -1.0088626914 -0.3195880617 0.3828336355 N 0.6580224000 2 C4_0 C -1.2235853664 -0.2853010478 0.3291454784 C3 -0.0094750000 2 C6_0 C -1.5245726086 -0.2990756099 0.3825012868 C3 -0.1201610000 2 H7_0 H -1.5987649142 -0.3448632209 0.4797353127 H 0.1201610000 0 O0_0 O -0.8971145632 -0.3088169564 0.3301344117 O1 -0.3770620000 2 O1_0 O -0.9682938362 -0.3328881155 0.4342606040 O1 -0.3770620000 2 C5_0 C -1.3906605661 -0.2773164396 0.3273084670 C3 -0.1201610000 2 H4_0 H -1.1174310746 -0.2688321250 0.2872691718 H 0.1201610000 0 H6_0 H -1.6573653427 -0.2936141037 0.3818970899 H 0.1201610000 0 H5_0 H -1.4170139258 -0.2542757336 0.2832830864 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2091 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0989098729 _cell_length_b 16.8916469991 _cell_length_c 11.0785888151 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.9643601845 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8556481415 0.5734884492 0.0654838823 S2 -0.0456008000 3 C8_0 C -0.6300082270 0.6036643645 0.0365095477 C3 0.4517458000 2 C11_0 C -0.9623872994 0.5377680762 0.2458095018 C3 0.0995224000 2 N0_0 N -0.4587244555 0.6351144383 -0.0939839856 N -0.5066723000 2 C9_0 C -0.6399662366 0.5871052891 0.1649464958 C3 -0.4854364000 2 C1_0 C -1.1739446065 0.5027436423 0.3381635456 C4 -0.1639421000 3 C10_0 C -0.8291737096 0.5491046027 0.2815403097 C3 -0.1193350000 2 C2_0 C -0.4253291147 0.6572770598 -0.2261178486 C3 0.4659746000 2 H0_0 H -0.3257834683 0.6399721203 -0.1010403863 H 0.3325750000 0 C0_0 C -0.4802809960 0.6064414946 0.1760968700 C2 0.5043514000 1 H1_0 H -1.2217488489 0.4876089112 0.4514097864 H 0.0677642000 0 H2_0 H -1.1793690208 0.4483418982 0.2864978494 H 0.0677642000 0 H3_0 H -1.2876955010 0.5441849613 0.3503745989 H 0.0677642000 0 H8_0 H -0.8642077095 0.5323441643 0.3894847892 H 0.1201610000 0 C3_0 C -0.2202637863 0.6746436613 -0.3585603054 C3 -0.3694294000 2 C7_0 C -0.5864504966 0.6640936306 -0.2405321508 C3 -0.1393062000 2 N2_0 N -0.3467533085 0.6227113234 0.1843776231 N -0.4826460000 1 N1_0 N -0.0445804586 0.6761923864 -0.3574862032 N 0.6580224000 2 C4_0 C -0.1830097845 0.6913800563 -0.4973688592 C3 -0.0094750000 2 C6_0 C -0.5464101873 0.6805675582 -0.3783170940 C3 -0.1201610000 2 H7_0 H -0.7464268919 0.6585259090 -0.1409981437 H 0.1201610000 0 O0_0 O -0.0698969120 0.6643811135 -0.2341018118 O1 -0.3770620000 2 O1_0 O 0.1307542872 0.6892621618 -0.4774936288 O1 -0.3770620000 2 C5_0 C -0.3434504568 0.6920441238 -0.5088504207 C3 -0.1201610000 2 H4_0 H -0.0248808734 0.7039393017 -0.5942260771 H 0.1201610000 0 H6_0 H -0.6750817104 0.6849385789 -0.3848938075 H 0.1201610000 0 H5_0 H -0.3136116335 0.7018601198 -0.6174735819 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2092 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 8.2492672363 _cell_length_b 21.2061054075 _cell_length_c 13.8294895566 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5097093937 0.5854099032 0.5945362642 S2 -0.0456008000 3 C8_0 C -0.3181071449 0.5531920586 0.5995616459 C3 0.4517458000 2 C11_0 C -0.4394451742 0.6575505226 0.5531583438 C3 0.0995224000 2 N0_0 N -0.2777647108 0.4940637106 0.6309768236 N -0.5066723000 2 C9_0 C -0.2030090451 0.5974353456 0.5678738944 C3 -0.4854364000 2 C1_0 C -0.5573438704 0.7100135019 0.5371010014 C4 -0.1639421000 3 C10_0 C -0.2746189205 0.6563273249 0.5417446567 C3 -0.1193350000 2 C2_0 C -0.3701804325 0.4436807387 0.6581193599 C3 0.4659746000 2 H0_0 H -0.1554053549 0.4829039282 0.6316609693 H 0.3325750000 0 C0_0 C -0.0355348803 0.5845875387 0.5657344103 C2 0.5043514000 1 H1_0 H -0.6791122312 0.6917783611 0.5214705597 H 0.0677642000 0 H2_0 H -0.5203842088 0.7392730491 0.4753792154 H 0.0677642000 0 H3_0 H -0.5668113851 0.7404294315 0.6014029378 H 0.0677642000 0 H8_0 H -0.2038725864 0.6957906168 0.5146519410 H 0.1201610000 0 C3_0 C -0.2941048906 0.3847289958 0.6818601351 C3 -0.3694294000 2 C7_0 C -0.5415520625 0.4452875395 0.6624892044 C3 -0.1393062000 2 N2_0 N 0.1034534552 0.5732770553 0.5658082029 N -0.4826460000 1 N1_0 N -0.1223625892 0.3758224387 0.6784445107 N 0.6580224000 2 C4_0 C -0.3878959525 0.3321775801 0.7087654815 C3 -0.0094750000 2 C6_0 C -0.6312651081 0.3927973142 0.6880987860 C3 -0.1201610000 2 H7_0 H -0.6068031074 0.4881581529 0.6439807692 H 0.1201610000 0 O0_0 O -0.0310197318 0.4228383184 0.6621959191 O1 -0.3770620000 2 O1_0 O -0.0640737776 0.3221206078 0.6924672191 O1 -0.3770620000 2 C5_0 C -0.5546893153 0.3356535498 0.7121225755 C3 -0.1201610000 2 H4_0 H -0.3254924253 0.2884848023 0.7255435619 H 0.1201610000 0 H6_0 H -0.7631457897 0.3962445081 0.6885808117 H 0.1201610000 0 H5_0 H -0.6256270082 0.2944262593 0.7325429174 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2093 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 37.7976275488 _cell_length_b 33.0249879661 _cell_length_c 3.8489903041 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4549501616 -0.2098544451 -0.0091550460 S2 -0.0456008000 3 C8_0 C -0.4257074434 -0.1697465258 -0.0365307664 C3 0.4517458000 2 C11_0 C -0.4255932992 -0.2435543177 -0.2037439312 C3 0.0995224000 2 N0_0 N -0.4302618288 -0.1310513219 0.0852309985 N -0.5066723000 2 C9_0 C -0.3943225815 -0.1826263027 -0.1974987054 C3 -0.4854364000 2 C1_0 C -0.4359444741 -0.2865615169 -0.2621192548 C4 -0.1639421000 3 C10_0 C -0.3946820616 -0.2245303067 -0.2884902127 C3 -0.1193350000 2 C2_0 C -0.4585528673 -0.1120594936 0.2369437038 C3 0.4659746000 2 H0_0 H -0.4083496925 -0.1121111650 0.0766256696 H 0.3325750000 0 C0_0 C -0.3664238087 -0.1555817966 -0.2700009695 C2 0.5043514000 1 H1_0 H -0.4391399788 -0.3031719133 -0.0165633451 H 0.0677642000 0 H2_0 H -0.4153160991 -0.3021322806 -0.4109086337 H 0.0677642000 0 H3_0 H -0.4609609550 -0.2888372054 -0.4072575521 H 0.0677642000 0 H8_0 H -0.3728228139 -0.2397034227 -0.4182747716 H 0.1201610000 0 C3_0 C -0.4550913670 -0.0715918897 0.3677445355 C3 -0.3694294000 2 C7_0 C -0.4921467318 -0.1303307356 0.2728547461 C3 -0.1393062000 2 N2_0 N -0.3442330910 -0.1319521490 -0.3336961578 N -0.4826460000 1 N1_0 N -0.4226847386 -0.0491037533 0.3494473130 N 0.6580224000 2 C4_0 C -0.4839566428 -0.0518442620 0.5230897513 C3 -0.0094750000 2 C6_0 C -0.5203430819 -0.1101631307 0.4228545599 C3 -0.1201610000 2 H7_0 H -0.4964178320 -0.1606132106 0.1710864793 H 0.1201610000 0 O0_0 O -0.4212144098 -0.0146907315 0.4822827145 O1 -0.3770620000 2 O1_0 O -0.3962183199 -0.0646445050 0.1982069471 O1 -0.3770620000 2 C5_0 C -0.5164970511 -0.0704988497 0.5498485696 C3 -0.1201610000 2 H4_0 H -0.4792696088 -0.0214592082 0.6205502681 H 0.1201610000 0 H6_0 H -0.5459657395 -0.1250697343 0.4412115901 H 0.1201610000 0 H5_0 H -0.5388322248 -0.0549406404 0.6684960434 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2094 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.1070288215 _cell_length_b 14.8908164798 _cell_length_c 9.1138484289 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.0629144194 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2720111190 0.4491889504 -0.8446281479 S2 -0.0456008000 3 C8_0 C -0.2425380191 0.3621006688 -0.7275097925 C3 0.4517458000 2 C11_0 C -0.1286335498 0.5136857768 -0.7957684874 C3 0.0995224000 2 N0_0 N -0.3112629594 0.2797060129 -0.7202722441 N -0.5066723000 2 C9_0 C -0.1251367526 0.3836787822 -0.6526615898 C3 -0.4854364000 2 C1_0 C -0.0944131649 0.6040387040 -0.8629255946 C4 -0.1639421000 3 C10_0 C -0.0610499108 0.4697162366 -0.6937371441 C3 -0.1193350000 2 C2_0 C -0.4276746265 0.2526579457 -0.7876229456 C3 0.4659746000 2 H0_0 H -0.2541265815 0.2260744696 -0.6858225414 H 0.3325750000 0 C0_0 C -0.0759729725 0.3266693939 -0.5477519816 C2 0.5043514000 1 H1_0 H -0.1940087451 0.6468206799 -0.8508222095 H 0.0677642000 0 H2_0 H -0.0471106320 0.6001410008 -0.9821294655 H 0.0677642000 0 H3_0 H -0.0130443951 0.6376950442 -0.8062810697 H 0.0677642000 0 H8_0 H 0.0332690218 0.4971318998 -0.6497715216 H 0.1201610000 0 C3_0 C -0.4460992193 0.1606381451 -0.8261996439 C3 -0.3694294000 2 C7_0 C -0.5345095417 0.3142762429 -0.8224660951 C3 -0.1393062000 2 N2_0 N -0.0358495503 0.2810884096 -0.4575136149 N -0.4826460000 1 N1_0 N -0.3496940197 0.0910387725 -0.7896297618 N 0.6580224000 2 C4_0 C -0.5599126620 0.1349666786 -0.9040375570 C3 -0.0094750000 2 C6_0 C -0.6489536264 0.2870312636 -0.8944501805 C3 -0.1201610000 2 H7_0 H -0.5317610382 0.3835072274 -0.7845624291 H 0.1201610000 0 O0_0 O -0.2628435097 0.1081540735 -0.6989148300 O1 -0.3770620000 2 O1_0 O -0.3539737976 0.0150649496 -0.8467970824 O1 -0.3770620000 2 C5_0 C -0.6607819762 0.1973928752 -0.9387421139 C3 -0.1201610000 2 H4_0 H -0.5680133639 0.0646917823 -0.9338916719 H 0.1201610000 0 H6_0 H -0.7327356553 0.3358878916 -0.9135507438 H 0.1201610000 0 H5_0 H -0.7512302264 0.1767088862 -0.9950943715 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2095 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 23.3874390263 _cell_length_b 3.7959326804 _cell_length_c 13.7517820495 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4999365365 0.4309822640 0.3701916599 S2 -0.0456008000 3 C8_0 C 0.4504902843 0.3269430993 0.2813613583 C3 0.4517458000 2 C11_0 C 0.5576028648 0.3245689231 0.2959997085 C3 0.0995224000 2 N0_0 N 0.3923292566 0.3730727500 0.2869483093 N -0.5066723000 2 C9_0 C 0.4782867464 0.2138194931 0.1966974099 C3 -0.4854364000 2 C1_0 C 0.6171246514 0.3589741729 0.3333991398 C4 -0.1639421000 3 C10_0 C 0.5391182424 0.2152661248 0.2064661297 C3 -0.1193350000 2 C2_0 C 0.3576740549 0.4243429910 0.3660104971 C3 0.4659746000 2 H0_0 H 0.3699271554 0.3941294381 0.2221828681 H 0.3325750000 0 C0_0 C 0.4478227456 0.1181108187 0.1123232272 C2 0.5043514000 1 H1_0 H 0.6472844555 0.2386019374 0.2821151376 H 0.0677642000 0 H2_0 H 0.6216519239 0.2321487513 0.4047954793 H 0.0677642000 0 H3_0 H 0.6291942877 0.6365517827 0.3422426603 H 0.0677642000 0 H8_0 H 0.5679742095 0.1342579754 0.1485672055 H 0.1201610000 0 C3_0 C 0.3000691997 0.5446512137 0.3536658660 C3 -0.3694294000 2 C7_0 C 0.3759773368 0.3605413532 0.4623764632 C3 -0.1393062000 2 N2_0 N 0.4211790779 0.0419592300 0.0433575302 N -0.4826460000 1 N1_0 N 0.2759710929 0.6099698130 0.2594436883 N 0.6580224000 2 C4_0 C 0.2646744102 0.6072199833 0.4344808119 C3 -0.0094750000 2 C6_0 C 0.3398630516 0.4159006129 0.5407101344 C3 -0.1201610000 2 H7_0 H 0.4185850733 0.2538252396 0.4745600527 H 0.1201610000 0 O0_0 O 0.2283461774 0.7560134160 0.2535315656 O1 -0.3770620000 2 O1_0 O 0.3035452491 0.5182454392 0.1841849453 O1 -0.3770620000 2 C5_0 C 0.2841237023 0.5448155220 0.5276248448 C3 -0.1201610000 2 H4_0 H 0.2215463361 0.7030454734 0.4213395709 H 0.1201610000 0 H6_0 H 0.3546099396 0.3540424430 0.6139643646 H 0.1201610000 0 H5_0 H 0.2562776041 0.5897453068 0.5896668656 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2096 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.5257390237 _cell_length_b 8.1460728034 _cell_length_c 20.2466565969 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.2615797070 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1605414513 0.8330746433 -0.4252348102 S2 -0.0456008000 3 C8_0 C 0.2000387944 0.6300097572 -0.4021445474 C3 0.4517458000 2 C11_0 C 0.0176497409 0.7828080746 -0.5029250236 C3 0.0995224000 2 N0_0 N 0.3149858061 0.5711890587 -0.3444406141 N -0.5066723000 2 C9_0 C 0.1009935368 0.5266773605 -0.4529852498 C3 -0.4854364000 2 C1_0 C -0.0687488956 0.9129800009 -0.5514755323 C4 -0.1639421000 3 C10_0 C -0.0009026449 0.6162580004 -0.5098334198 C3 -0.1193350000 2 C2_0 C 0.4278141950 0.6490205416 -0.2910651734 C3 0.4659746000 2 H0_0 H 0.3289728959 0.4447929160 -0.3403283037 H 0.3325750000 0 C0_0 C 0.1064993294 0.3542743884 -0.4479459244 C2 0.5043514000 1 H1_0 H -0.1507548631 0.8548999449 -0.5973115037 H 0.0677642000 0 H2_0 H 0.0335587071 0.9930447484 -0.5660241072 H 0.0677642000 0 H3_0 H -0.1575862190 0.9927929154 -0.5293839989 H 0.0677642000 0 H8_0 H -0.0857667250 0.5580625305 -0.5543812563 H 0.1201610000 0 C3_0 C 0.5414847245 0.5550141132 -0.2375880266 C3 -0.3694294000 2 C7_0 C 0.4395984478 0.8218937646 -0.2843572576 C3 -0.1393062000 2 N2_0 N 0.1124102388 0.2109721836 -0.4431229058 N -0.4826460000 1 N1_0 N 0.5414578604 0.3793047551 -0.2362696674 N 0.6580224000 2 C4_0 C 0.6598301087 0.6335884752 -0.1829153624 C3 -0.0094750000 2 C6_0 C 0.5548617275 0.8964091856 -0.2294637489 C3 -0.1201610000 2 H7_0 H 0.3564825492 0.9002601044 -0.3228198285 H 0.1201610000 0 O0_0 O 0.6320920123 0.3059832641 -0.1852743364 O1 -0.3770620000 2 O1_0 O 0.4496881916 0.3006302179 -0.2867579986 O1 -0.3770620000 2 C5_0 C 0.6670870853 0.8022936462 -0.1782515893 C3 -0.1201610000 2 H4_0 H 0.7454658003 0.5560546528 -0.1448939538 H 0.1201610000 0 H6_0 H 0.5581706655 1.0301106384 -0.2266912466 H 0.1201610000 0 H5_0 H 0.7594096947 0.8609835221 -0.1355940785 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2097 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 11.7697515729 _cell_length_b 8.3368832726 _cell_length_c 13.6871730945 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.7579296485 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1009060701 0.6996095231 0.3404472982 S2 -0.0456008000 3 C8_0 C -0.0211651173 0.8767833290 0.3699851980 C3 0.4517458000 2 C11_0 C -0.2370581227 0.7970957365 0.2804377523 C3 0.0995224000 2 N0_0 N 0.1005996346 0.8944281825 0.4194186552 N -0.5066723000 2 C9_0 C -0.0993816634 1.0081165182 0.3347368161 C3 -0.4854364000 2 C1_0 C -0.3489752762 0.7000280898 0.2354684408 C4 -0.1639421000 3 C10_0 C -0.2217714680 0.9600020380 0.2833264393 C3 -0.1193350000 2 C2_0 C 0.1911425380 0.7849373776 0.4602773007 C3 0.4659746000 2 H0_0 H 0.1339448924 1.0107087204 0.4284566939 H 0.3325750000 0 C0_0 C -0.0576843032 1.1675736770 0.3524851273 C2 0.5043514000 1 H1_0 H -0.3372017080 0.6078940330 0.1821683347 H 0.0677642000 0 H2_0 H -0.4243037755 0.7776617469 0.1923397301 H 0.0677642000 0 H3_0 H -0.3732195253 0.6381326809 0.2965371516 H 0.0677642000 0 H8_0 H -0.2952728999 1.0442464965 0.2496981172 H 0.1201610000 0 C3_0 C 0.3122802865 0.8385967878 0.5139796017 C3 -0.3694294000 2 C7_0 C 0.1720649288 0.6172827277 0.4533067456 C3 -0.1393062000 2 N2_0 N -0.0189174498 1.2977475006 0.3711991036 N -0.4826460000 1 N1_0 N 0.3444376580 1.0047898015 0.5271317890 N 0.6580224000 2 C4_0 C 0.4063509261 0.7279442369 0.5566804802 C3 -0.0094750000 2 C6_0 C 0.2658879218 0.5106128758 0.4953075417 C3 -0.1201610000 2 H7_0 H 0.0829463425 0.5671269143 0.4140893287 H 0.1201610000 0 O0_0 O 0.4476932335 1.0440142841 0.5838982682 O1 -0.3770620000 2 O1_0 O 0.2667961427 1.1095133926 0.4804601998 O1 -0.3770620000 2 C5_0 C 0.3840128634 0.5651394972 0.5474386714 C3 -0.1201610000 2 H4_0 H 0.4965386994 0.7754949569 0.5949073780 H 0.1201610000 0 H6_0 H 0.2473335106 0.3823189994 0.4869702685 H 0.1201610000 0 H5_0 H 0.4573548846 0.4797607070 0.5786253586 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2098 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5702090315 _cell_length_b 19.0649370324 _cell_length_c 8.2573353471 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.6182584802 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5768413654 0.7866440788 0.9750152151 S2 -0.0456008000 3 C8_0 C -0.7746642215 0.8125264943 0.8954924837 C3 0.4517458000 2 C11_0 C -0.6340534861 0.6987037773 0.9722120177 C3 0.0995224000 2 N0_0 N -0.8094147948 0.8806572317 0.8480834586 N -0.5066723000 2 C9_0 C -0.8802353724 0.7541542537 0.8672045756 C3 -0.4854364000 2 C1_0 C -0.5062100309 0.6447950483 1.0252364631 C4 -0.1639421000 3 C10_0 C -0.7990919967 0.6897155878 0.9129031790 C3 -0.1193350000 2 C2_0 C -0.7807590542 0.9412172101 0.9323258768 C3 0.4659746000 2 H0_0 H -0.8530000140 0.8893814658 0.7333957439 H 0.3325750000 0 C0_0 C -1.0469536763 0.7577178890 0.7966538438 C2 0.5043514000 1 H1_0 H -0.3914138004 0.6410364328 0.9396706541 H 0.0677642000 0 H2_0 H -0.5712544436 0.5934401425 1.0330917229 H 0.0677642000 0 H3_0 H -0.4542860229 0.6579946967 1.1435523179 H 0.0677642000 0 H8_0 H -0.8648394059 0.6391844799 0.9039234140 H 0.1201610000 0 C3_0 C -0.8001797474 1.0088931352 0.8602285496 C3 -0.3694294000 2 C7_0 C -0.7376607398 0.9397470120 1.0972495486 C3 -0.1393062000 2 N2_0 N -1.1839803091 0.7593822108 0.7360691876 N -0.4826460000 1 N1_0 N -0.8412592917 1.0176184023 0.6931423760 N 0.6580224000 2 C4_0 C -0.7788501797 1.0704647413 0.9512798121 C3 -0.0094750000 2 C6_0 C -0.7185591372 1.0007967827 1.1852272644 C3 -0.1201610000 2 H7_0 H -0.7251976687 0.8891207439 1.1564699082 H 0.1201610000 0 O0_0 O -0.8595878328 0.9637637297 0.6058730094 O1 -0.3770620000 2 O1_0 O -0.8552083117 1.0778838244 0.6370426281 O1 -0.3770620000 2 C5_0 C -0.7389228229 1.0668537302 1.1127042887 C3 -0.1201610000 2 H4_0 H -0.7958294484 1.1206662743 0.8909841109 H 0.1201610000 0 H6_0 H -0.6928132718 0.9972662838 1.3139702528 H 0.1201610000 0 H5_0 H -0.7271406988 1.1148138028 1.1827877317 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2099 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.2666800371 _cell_length_b 7.6921554971 _cell_length_c 28.4425374727 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.7219003625 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4463497454 0.4976257125 -0.8544574685 S2 -0.0456008000 3 C8_0 C 0.4133562734 0.2962291130 -0.8485954552 C3 0.4517458000 2 C11_0 C 0.5132901867 0.4382067320 -0.8194586104 C3 0.0995224000 2 N0_0 N 0.3542985890 0.2536839281 -0.8647875341 N -0.5066723000 2 C9_0 C 0.4532332380 0.1882090488 -0.8196260641 C3 -0.4854364000 2 C1_0 C 0.5643640346 0.5634723721 -0.8088210927 C4 -0.1639421000 3 C10_0 C 0.5099508944 0.2708934357 -0.8039730940 C3 -0.1193350000 2 C2_0 C 0.3156659282 0.3211576371 -0.9019399365 C3 0.4659746000 2 H0_0 H 0.3325249951 0.1666746454 -0.8450858519 H 0.3325750000 0 C0_0 C 0.4372714398 0.0215914351 -0.8046855135 C2 0.5043514000 1 H1_0 H 0.6020612021 0.4981294702 -0.7869085419 H 0.0677642000 0 H2_0 H 0.5513928460 0.6766296999 -0.7887637874 H 0.0677642000 0 H3_0 H 0.5815138976 0.6102630858 -0.8409356155 H 0.0677642000 0 H8_0 H 0.5466835241 0.2073624055 -0.7813452205 H 0.1201610000 0 C3_0 C 0.2519389932 0.2875638121 -0.9062929009 C3 -0.3694294000 2 C7_0 C 0.3361992419 0.4242800551 -0.9376309811 C3 -0.1393062000 2 N2_0 N 0.4238609554 -0.1140963311 -0.7904866472 N -0.4826460000 1 N1_0 N 0.2254152699 0.1872791979 -0.8718485531 N 0.6580224000 2 C4_0 C 0.2120458377 0.3554684106 -0.9444508374 C3 -0.0094750000 2 C6_0 C 0.2962296909 0.4914138966 -0.9746199501 C3 -0.1201610000 2 H7_0 H 0.3845427588 0.4476627570 -0.9366104792 H 0.1201610000 0 O0_0 O 0.2595754169 0.1122511000 -0.8387301492 O1 -0.3770620000 2 O1_0 O 0.1693937497 0.1764217495 -0.8750392515 O1 -0.3770620000 2 C5_0 C 0.2337363411 0.4582564560 -0.9782624670 C3 -0.1201610000 2 H4_0 H 0.1642646225 0.3218849207 -0.9464160596 H 0.1201610000 0 H6_0 H 0.3138638201 0.5679362138 -1.0018954821 H 0.1201610000 0 H5_0 H 0.2034194634 0.5098240469 -1.0082559044 H 0.1201610000 0 H1_1 H 0.4077363387 0.8615288531 -0.9141489135 H 0.0677642000 0 C1_1 C 0.4333899615 0.8732304864 -0.9443751813 C4 -0.1639421000 3 C11_1 C 0.4837703724 1.0017235402 -0.9355979761 C3 0.0995224000 2 H2_1 H 0.4500993573 0.7432263863 -0.9520709584 H 0.0677642000 0 H3_1 H 0.4017175607 0.9151901369 -0.9752194818 H 0.0677642000 0 S0_1 S 0.5495635780 0.9505847188 -0.8980541770 S2 -0.0456008000 3 C10_1 C 0.4869485337 1.1653319391 -0.9538760844 C3 -0.1193350000 2 C8_1 C 0.5818786593 1.1511192450 -0.9059165682 C3 0.4517458000 2 C9_1 C 0.5425151092 1.2523367046 -0.9373077068 C3 -0.4854364000 2 H8_1 H 0.4517489943 1.2238135844 -0.9792436969 H 0.1201610000 0 N0_1 N 0.6402006404 1.1996486342 -0.8892960733 N -0.5066723000 2 C0_1 C 0.5585901539 1.4193062229 -0.9517932376 C2 0.5043514000 1 C2_1 C 0.6789653437 1.1407348998 -0.8510930233 C3 0.4659746000 2 H0_1 H 0.6613854484 1.2862733004 -0.9095061996 H 0.3325750000 0 N2_1 N 0.5732442701 1.5566255224 -0.9639797938 N -0.4826460000 1 C3_1 C 0.7423115621 1.1799723729 -0.8466622216 C3 -0.3694294000 2 C7_1 C 0.6590236537 1.0413630066 -0.8143946101 C3 -0.1393062000 2 N1_1 N 0.7682863479 1.2763708104 -0.8820720988 N 0.6580224000 2 C4_1 C 0.7823969980 1.1217451487 -0.8073096319 C3 -0.0094750000 2 C6_1 C 0.6989256004 0.9870202040 -0.7756898302 C3 -0.1201610000 2 H7_1 H 0.6111205434 1.0099197140 -0.8162535163 H 0.1201610000 0 O0_1 O 0.7337682371 1.3456177518 -0.9160458743 O1 -0.3770620000 2 O1_1 O 0.8242472734 1.2902685038 -0.8787924957 O1 -0.3770620000 2 C5_1 C 0.7610528210 1.0263741386 -0.7718850621 C3 -0.1201610000 2 H4_1 H 0.8300754562 1.1565139194 -0.8056886215 H 0.1201610000 0 H6_1 H 0.6811918044 0.9144313483 -0.7476943357 H 0.1201610000 0 H5_1 H 0.7915290572 0.9850837515 -0.7407428683 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2100 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C 2 2 2_1' _symmetry_Int_Tables_number 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z+1/2 4 x,-y,-z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z+1/2 7 -x+1/2,y+1/2,-z+1/2 8 x+1/2,-y+1/2,-z _cell_length_a 7.4804710869 _cell_length_b 24.7457393595 _cell_length_c 13.4399534582 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2021688765 0.0346924637 1.1376366371 S2 -0.0456008000 3 C8_0 C 0.2497640879 0.0773795524 1.2358748437 C3 0.4517458000 2 C11_0 C 0.2374456716 -0.0232872446 1.2081358931 C3 0.0995224000 2 N0_0 N 0.2548848703 0.1326923224 1.2339629768 N -0.5066723000 2 C9_0 C 0.2931683772 0.0468149596 1.3206267433 C3 -0.4854364000 2 C1_0 C 0.2146612923 -0.0776451309 1.1620945447 C4 -0.1639421000 3 C10_0 C 0.2856511024 -0.0101841835 1.3032627809 C3 -0.1193350000 2 C2_0 C 0.1823152447 0.1697822287 1.1696240078 C3 0.4659746000 2 H0_0 H 0.3139169868 0.1520412837 1.2942597254 H 0.3325750000 0 C0_0 C 0.3349250450 0.0709562565 1.4127799579 C2 0.5043514000 1 H1_0 H 0.2346860512 -0.1090600872 1.2184060372 H 0.0677642000 0 H2_0 H 0.3114057894 -0.0848053751 1.1017848276 H 0.0677642000 0 H3_0 H 0.0794926531 -0.0829978659 1.1312734018 H 0.0677642000 0 H8_0 H 0.3149856119 -0.0401077406 1.3604640168 H 0.1201610000 0 C3_0 C 0.1992731526 0.2264320052 1.1898390502 C3 -0.3694294000 2 C7_0 C 0.0853514922 0.1553348662 1.0835470454 C3 -0.1393062000 2 N2_0 N 0.3680742983 0.0917677984 1.4889979334 N -0.4826460000 1 N1_0 N 0.2941605047 0.2466908023 1.2746832513 N 0.6580224000 2 C4_0 C 0.1185814653 0.2650425294 1.1276408385 C3 -0.0094750000 2 C6_0 C 0.0080475887 0.1940468380 1.0228285376 C3 -0.1201610000 2 H7_0 H 0.0670659710 0.1129166776 1.0651866148 H 0.1201610000 0 O0_0 O 0.3052959544 0.2962645426 1.2882114946 O1 -0.3770620000 2 O1_0 O 0.3655718251 0.2135597016 1.3347584458 O1 -0.3770620000 2 C5_0 C 0.0228001468 0.2493063006 1.0448770109 C3 -0.1201610000 2 H4_0 H 0.1328282853 0.3074949440 1.1469435539 H 0.1201610000 0 H6_0 H -0.0660607625 0.1810298134 0.9573425417 H 0.1201610000 0 H5_0 H -0.0388922353 0.2794515770 0.9972356020 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2101 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3857365493 _cell_length_b 22.4883335080 _cell_length_c 7.0973232559 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.2166179078 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1789365389 0.4246999502 -0.2367222514 S2 -0.0456008000 3 C8_0 C -0.3420486852 0.3843140860 -0.2029685006 C3 0.4517458000 2 C11_0 C -0.2828708311 0.4922299037 -0.2476181887 C3 0.0995224000 2 N0_0 N -0.3509112425 0.3236981643 -0.1893896280 N -0.5066723000 2 C9_0 C -0.4731261832 0.4228822784 -0.2007805992 C3 -0.4854364000 2 C1_0 C -0.2006463717 0.5484380196 -0.2771299586 C4 -0.1639421000 3 C10_0 C -0.4370116365 0.4839183321 -0.2264123205 C3 -0.1193350000 2 C2_0 C -0.2323360413 0.2800016942 -0.1724128192 C3 0.4659746000 2 H0_0 H -0.4658787422 0.3058170419 -0.1926623606 H 0.3325750000 0 C0_0 C -0.6253463152 0.4023652291 -0.1815801466 C2 0.5043514000 1 H1_0 H -0.1742982089 0.5475632821 -0.4182132261 H 0.0677642000 0 H2_0 H -0.0786918061 0.5565656818 -0.1519528897 H 0.0677642000 0 H3_0 H -0.2857847348 0.5860169302 -0.2834615183 H 0.0677642000 0 H8_0 H -0.5236045396 0.5202743230 -0.2295989469 H 0.1201610000 0 C3_0 C -0.2788214637 0.2184787202 -0.1753300626 C3 -0.3694294000 2 C7_0 C -0.0615174446 0.2922935373 -0.1509206743 C3 -0.1393062000 2 N2_0 N -0.7522459895 0.3846744220 -0.1682081758 N -0.4826460000 1 N1_0 N -0.4447378405 0.1995816571 -0.1854772391 N 0.6580224000 2 C4_0 C -0.1589575666 0.1733162157 -0.1621002960 C3 -0.0094750000 2 C6_0 C 0.0545983061 0.2472586965 -0.1358346227 C3 -0.1201610000 2 H7_0 H -0.0155444016 0.3377609251 -0.1428109924 H 0.1201610000 0 O0_0 O -0.5542909414 0.2383746755 -0.1839048548 O1 -0.3770620000 2 O1_0 O -0.4780888075 0.1453649189 -0.1924664839 O1 -0.3770620000 2 C5_0 C 0.0063599846 0.1872688153 -0.1426343846 C3 -0.1201610000 2 H4_0 H -0.2010977726 0.1274905264 -0.1649473337 H 0.1201610000 0 H6_0 H 0.1852003604 0.2589337618 -0.1183117294 H 0.1201610000 0 H5_0 H 0.0992857492 0.1523651750 -0.1298766635 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2102 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 13.5818669700 _cell_length_b 23.1173563277 _cell_length_c 3.8500657524 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7038630613 0.6147602654 0.6860195918 S2 -0.0456008000 3 C8_0 C 0.8292363487 0.6275084766 0.6852865852 C3 0.4517458000 2 C11_0 C 0.7181650031 0.5448372615 0.5310267789 C3 0.0995224000 2 N0_0 N 0.8745249983 0.6771271366 0.8008761935 N -0.5066723000 2 C9_0 C 0.8797530167 0.5780626629 0.5728226015 C3 -0.4854364000 2 C1_0 C 0.6295451696 0.5088099775 0.4538246327 C4 -0.1639421000 3 C10_0 C 0.8153857812 0.5313406930 0.4862353618 C3 -0.1193350000 2 C2_0 C 0.8409335421 0.7331171284 0.8063519569 C3 0.4659746000 2 H0_0 H 0.9453364787 0.6737891323 0.8979221682 H 0.3325750000 0 C0_0 C 0.9832487261 0.5760441016 0.5419750903 C2 0.5043514000 1 H1_0 H 0.5733219749 0.5338064542 0.3133115538 H 0.0677642000 0 H2_0 H 0.5948713549 0.4918742785 0.6913363135 H 0.0677642000 0 H3_0 H 0.6505574589 0.4717624723 0.2918604491 H 0.0677642000 0 H8_0 H 0.8418487581 0.4901807706 0.3853797315 H 0.1201610000 0 C3_0 C 0.8994163797 0.7783061344 0.9569368283 C3 -0.3694294000 2 C7_0 C 0.7495908582 0.7494624803 0.6608602667 C3 -0.1393062000 2 N2_0 N 1.0691263451 0.5748148693 0.5155750474 N -0.4826460000 1 N1_0 N 0.9929475941 0.7675267722 1.1152943401 N 0.6580224000 2 C4_0 C 0.8652287856 0.8357765912 0.9625938898 C3 -0.0094750000 2 C6_0 C 0.7175727684 0.8061794242 0.6692925393 C3 -0.1201610000 2 H7_0 H 0.7035293634 0.7175523901 0.5312792630 H 0.1201610000 0 O0_0 O 1.0393045623 0.8082284514 1.2509944407 O1 -0.3770620000 2 O1_0 O 1.0265737976 0.7163472830 1.1201996618 O1 -0.3770620000 2 C5_0 C 0.7747043741 0.8498041782 0.8238878147 C3 -0.1201610000 2 H4_0 H 0.9123154534 0.8679314097 1.0847234045 H 0.1201610000 0 H6_0 H 0.6474004015 0.8168958043 0.5489918419 H 0.1201610000 0 H5_0 H 0.7465424816 0.8938507752 0.8324069236 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2103 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.8968308914 _cell_length_b 13.6136255614 _cell_length_c 9.2206049249 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.2033195838 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9714037482 0.7219158372 0.3365727435 S2 -0.0456008000 3 C8_0 C -0.7344920718 0.8144364356 0.3518697185 C3 0.4517458000 2 C11_0 C -0.9684667477 0.6856329946 0.5173375349 C3 0.0995224000 2 N0_0 N -0.6336561834 0.8793113341 0.2457817875 N -0.5066723000 2 C9_0 C -0.6540902311 0.8152825283 0.4937798526 C3 -0.4854364000 2 C1_0 C -1.1453652751 0.6032118911 0.5768762631 C4 -0.1639421000 3 C10_0 C -0.7886043295 0.7417288392 0.5857471265 C3 -0.1193350000 2 C2_0 C -0.7240875223 0.9042794043 0.1148314343 C3 0.4659746000 2 H0_0 H -0.4821447833 0.9270734832 0.2729303019 H 0.3325750000 0 C0_0 C -0.4668042416 0.8844797612 0.5390811009 C2 0.5043514000 1 H1_0 H -1.0820616975 0.5334499591 0.5237481240 H 0.0677642000 0 H2_0 H -1.3632157978 0.6154958231 0.5637217499 H 0.0677642000 0 H3_0 H -1.1201174480 0.5957329361 0.6931135998 H 0.0677642000 0 H8_0 H -0.7523543159 0.7312591208 0.6992798852 H 0.1201610000 0 C3_0 C -0.6276463673 0.9924679573 0.0410959253 C3 -0.3694294000 2 C7_0 C -0.9168853240 0.8477143455 0.0470755841 C3 -0.1393062000 2 N2_0 N -0.3126127130 0.9434479225 0.5745838192 N -0.4826460000 1 N1_0 N -0.4330993937 1.0571365810 0.0979052647 N 0.6580224000 2 C4_0 C -0.7272770670 1.0209365852 -0.0902445092 C3 -0.0094750000 2 C6_0 C -1.0127242779 0.8773570534 -0.0820871905 C3 -0.1201610000 2 H7_0 H -0.9883489641 0.7782257424 0.0947374599 H 0.1201610000 0 O0_0 O -0.3875992659 1.1393915474 0.0411461668 O1 -0.3770620000 2 O1_0 O -0.3112399665 1.0292940198 0.2056358336 O1 -0.3770620000 2 C5_0 C -0.9195140180 0.9646185722 -0.1519694969 C3 -0.1201610000 2 H4_0 H -0.6450901513 1.0880467498 -0.1416889169 H 0.1201610000 0 H6_0 H -1.1617961195 0.8313669239 -0.1305214689 H 0.1201610000 0 H5_0 H -0.9975701493 0.9861783609 -0.2537332483 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2104 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C 2 2 2_1' _symmetry_Int_Tables_number 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z+1/2 4 x,-y,-z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z+1/2 7 -x+1/2,y+1/2,-z+1/2 8 x+1/2,-y+1/2,-z _cell_length_a 6.9926578265 _cell_length_b 15.3389120735 _cell_length_c 22.7722432156 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6577006783 0.2038853107 1.1182797203 S2 -0.0456008000 3 C8_0 C 0.6569098446 0.3144171373 1.1316195205 C3 0.4517458000 2 C11_0 C 0.5838975513 0.2170402191 1.0459469819 C3 0.0995224000 2 N0_0 N 0.6977407987 0.3549938674 1.1836324387 N -0.5066723000 2 C9_0 C 0.6050111730 0.3602633618 1.0805274607 C3 -0.4854364000 2 C1_0 C 0.5492338227 0.1380536731 1.0090931021 C4 -0.1639421000 3 C10_0 C 0.5635818645 0.3035216078 1.0323061573 C3 -0.1193350000 2 C2_0 C 0.7406018409 0.3238653254 1.2386077918 C3 0.4659746000 2 H0_0 H 0.6949151497 0.4227994036 1.1835913281 H 0.3325750000 0 C0_0 C 0.5950406397 0.4521333348 1.0786561243 C2 0.5043514000 1 H1_0 H 0.4393223947 0.0956984337 1.0286639767 H 0.0677642000 0 H2_0 H 0.6798722078 0.0989171739 1.0034503618 H 0.0677642000 0 H3_0 H 0.4978938916 0.1579174817 0.9656254864 H 0.0677642000 0 H8_0 H 0.5216397794 0.3278988771 0.9893026272 H 0.1201610000 0 C3_0 C 0.7799533801 0.3842518801 1.2853012499 C3 -0.3694294000 2 C7_0 C 0.7490213562 0.2343441899 1.2529213532 C3 -0.1393062000 2 N2_0 N 0.5890386946 0.5285310258 1.0782687857 N -0.4826460000 1 N1_0 N 0.7739043396 0.4769778723 1.2772571548 N 0.6580224000 2 C4_0 C 0.8260190206 0.3547636938 1.3420203542 C3 -0.0094750000 2 C6_0 C 0.7945147335 0.2068145780 1.3091235363 C3 -0.1201610000 2 H7_0 H 0.7197508555 0.1846808674 1.2199898927 H 0.1201610000 0 O0_0 O 0.7240099685 0.5073229526 1.2275923347 O1 -0.3770620000 2 O1_0 O 0.8169933732 0.5259440829 1.3187223385 O1 -0.3770620000 2 C5_0 C 0.8336283894 0.2666867230 1.3541185569 C3 -0.1201610000 2 H4_0 H 0.8535464119 0.4039136785 1.3753589133 H 0.1201610000 0 H6_0 H 0.7992613773 0.1371372874 1.3178641180 H 0.1201610000 0 H5_0 H 0.8665407558 0.2433948643 1.3980908948 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2105 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.1323919347 _cell_length_b 7.3759016744 _cell_length_c 40.7044737783 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2684283533 0.6705471070 0.3439651701 S2 -0.0456008000 3 C8_0 C -0.0639168596 0.6614153366 0.3554558132 C3 0.4517458000 2 C11_0 C -0.2218965123 0.7585282097 0.3054525057 C3 0.0995224000 2 N0_0 N -0.0014497751 0.5937725829 0.3841319358 N -0.5066723000 2 C9_0 C 0.0364015642 0.7300341028 0.3302738475 C3 -0.4854364000 2 C1_0 C -0.3527039263 0.7976333724 0.2807895567 C4 -0.1639421000 3 C10_0 C -0.0561241992 0.7836027170 0.3021188821 C3 -0.1193350000 2 C2_0 C -0.0751490946 0.5200375173 0.4112591796 C3 0.4659746000 2 H0_0 H 0.1256406011 0.5874765688 0.3859405703 H 0.3325750000 0 C0_0 C 0.2087988997 0.7402094648 0.3326090108 C2 0.5043514000 1 H1_0 H -0.4440056360 0.8943077705 0.2901712613 H 0.0677642000 0 H2_0 H -0.4199077280 0.6742247651 0.2737272191 H 0.0677642000 0 H3_0 H -0.2950041138 0.8550568618 0.2587120948 H 0.0677642000 0 H8_0 H 0.0001042657 0.8390980601 0.2800778202 H 0.1201610000 0 C3_0 C 0.0239652992 0.4470428730 0.4372967948 C3 -0.3694294000 2 C7_0 C -0.2474901027 0.5118775336 0.4156070315 C3 -0.1393062000 2 N2_0 N 0.3523464981 0.7479726857 0.3346225195 N -0.4826460000 1 N1_0 N 0.1996370812 0.4371567598 0.4355334359 N 0.6580224000 2 C4_0 C -0.0495050542 0.3800288535 0.4661084835 C3 -0.0094750000 2 C6_0 C -0.3169540431 0.4453432370 0.4442105397 C3 -0.1201610000 2 H7_0 H -0.3293546958 0.5627574532 0.3966220616 H 0.1201610000 0 O0_0 O 0.2742976999 0.5068007365 0.4112439780 O1 -0.3770620000 2 O1_0 O 0.2770983298 0.3594709314 0.4579967912 O1 -0.3770620000 2 C5_0 C -0.2180329332 0.3814041543 0.4699660712 C3 -0.1201610000 2 H4_0 H 0.0306017922 0.3279362867 0.4852515461 H 0.1201610000 0 H6_0 H -0.4505262770 0.4427958579 0.4464341072 H 0.1201610000 0 H5_0 H -0.2717575840 0.3313292916 0.4926910856 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2106 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.7984215406 _cell_length_b 15.5345808707 _cell_length_c 7.0865554339 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.4321188226 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5688412390 0.6261406239 -0.4671975755 S2 -0.0456008000 3 C8_0 C -0.6580590595 0.7159023982 -0.5229796505 C3 0.4517458000 2 C11_0 C -0.4426689781 0.6870022503 -0.3744130533 C3 0.0995224000 2 N0_0 N -0.7763019707 0.7174144711 -0.6120504026 N -0.5066723000 2 C9_0 C -0.5903390238 0.7908792107 -0.4702189669 C3 -0.4854364000 2 C1_0 C -0.3270803944 0.6431396952 -0.2992620796 C4 -0.1639421000 3 C10_0 C -0.4684139937 0.7729637889 -0.3866907781 C3 -0.1193350000 2 C2_0 C -0.8579150536 0.6527271528 -0.6663009553 C3 0.4659746000 2 H0_0 H -0.8140738598 0.7771217408 -0.6540232139 H 0.3325750000 0 C0_0 C -0.6397069656 0.8741224968 -0.4982753607 C2 0.5043514000 1 H1_0 H -0.3318875977 0.5889545817 -0.2016687417 H 0.0677642000 0 H2_0 H -0.2616738835 0.6894437006 -0.2188541848 H 0.0677642000 0 H3_0 H -0.2944785411 0.6177322183 -0.4199961297 H 0.0677642000 0 H8_0 H -0.4027085231 0.8230730806 -0.3375094078 H 0.1201610000 0 C3_0 C -0.9744542310 0.6718195077 -0.7831568261 C3 -0.3694294000 2 C7_0 C -0.8338959819 0.5660355763 -0.6107782844 C3 -0.1393062000 2 N2_0 N -0.6823918030 0.9427861401 -0.5222758648 N -0.4826460000 1 N1_0 N -1.0114455072 0.7571953106 -0.8446244342 N 0.6580224000 2 C4_0 C -1.0589479993 0.6063842324 -0.8400521676 C3 -0.0094750000 2 C6_0 C -0.9185805154 0.5027511951 -0.6678456212 C3 -0.1201610000 2 H7_0 H -0.7486730968 0.5487896931 -0.5147029498 H 0.1201610000 0 O0_0 O -1.1096910716 0.7695187687 -0.9617781419 O1 -0.3770620000 2 O1_0 O -0.9432037367 0.8198899228 -0.7781752339 O1 -0.3770620000 2 C5_0 C -1.0318669129 0.5223547831 -0.7841352422 C3 -0.1201610000 2 H4_0 H -1.1462259286 0.6242697514 -0.9271280909 H 0.1201610000 0 H6_0 H -0.8982196994 0.4367038654 -0.6187691268 H 0.1201610000 0 H5_0 H -1.0982827900 0.4724463423 -0.8273501143 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2107 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8404289080 _cell_length_b 42.7392548948 _cell_length_c 8.2611852801 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.3607922325 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4793328730 0.1572640022 0.3307523009 S2 -0.0456008000 3 C8_0 C -0.8438855734 0.1473936790 0.1161057279 C3 0.4517458000 2 C11_0 C -0.6065981585 0.1965703173 0.2991322564 C3 0.0995224000 2 N0_0 N -0.8905522980 0.1182514407 0.0375646086 N -0.5066723000 2 C9_0 C -1.0575349457 0.1738394452 0.0247898149 C3 -0.4854364000 2 C1_0 C -0.3970505023 0.2202467214 0.4443517064 C4 -0.1639421000 3 C10_0 C -0.9151769806 0.2016772197 0.1306872708 C3 -0.1193350000 2 C2_0 C -0.8156359838 0.0895355153 0.1212879511 C3 0.4659746000 2 H0_0 H -0.9583325202 0.1168877787 -0.0984893356 H 0.3325750000 0 C0_0 C -1.3860922552 0.1726044272 -0.1486682064 C2 0.5043514000 1 H1_0 H -0.4062945499 0.2141848065 0.5715430446 H 0.0677642000 0 H2_0 H -0.5368431179 0.2431632123 0.3969700125 H 0.0677642000 0 H3_0 H -0.0866115271 0.2219964400 0.4767053958 H 0.0677642000 0 H8_0 H -1.0450548161 0.2245985001 0.0839859288 H 0.1201610000 0 C3_0 C -0.7820762625 0.0621425191 0.0299328936 C3 -0.3694294000 2 C7_0 C -0.7741768667 0.0855728190 0.2990319191 C3 -0.1393062000 2 N2_0 N -1.6655563327 0.1717962306 -0.2906903309 N -0.4826460000 1 N1_0 N -0.8127286154 0.0632257161 -0.1498431388 N 0.6580224000 2 C4_0 C -0.7080738169 0.0328247455 0.1162538116 C3 -0.0094750000 2 C6_0 C -0.7055243173 0.0564405228 0.3810027068 C3 -0.1201610000 2 H7_0 H -0.8070013214 0.1057534877 0.3713056374 H 0.1201610000 0 O0_0 O -0.9194013248 0.0883541616 -0.2407228033 O1 -0.3770620000 2 O1_0 O -0.7303183641 0.0393736896 -0.2125589036 O1 -0.3770620000 2 C5_0 C -0.6709297768 0.0297880616 0.2897511446 C3 -0.1201610000 2 H4_0 H -0.6834307568 0.0126310797 0.0425153759 H 0.1201610000 0 H6_0 H -0.6872656863 0.0543630556 0.5162402920 H 0.1201610000 0 H5_0 H -0.6214418472 0.0067451714 0.3523719084 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2108 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 10.7636530522 _cell_length_b 16.6045349455 _cell_length_c 6.6957899262 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3863487416 0.1482807323 0.8271129112 S2 -0.0456008000 3 C8_0 C 0.4632701798 0.0575679102 0.8044201896 C3 0.4517458000 2 C11_0 C 0.5233039440 0.2032892022 0.8401819578 C3 0.0995224000 2 N0_0 N 0.4124728695 -0.0180173224 0.7974665467 N -0.5066723000 2 C9_0 C 0.5922959621 0.0705830112 0.8062895266 C3 -0.4854364000 2 C1_0 C 0.5192720086 0.2929157271 0.8540692328 C4 -0.1639421000 3 C10_0 C 0.6243282239 0.1535725458 0.8282109612 C3 -0.1193350000 2 C2_0 C 0.2915687433 -0.0439568423 0.7988467842 C3 0.4659746000 2 H0_0 H 0.4736932719 -0.0662446290 0.8067384623 H 0.3325750000 0 C0_0 C 0.6778123282 0.0067264042 0.7910794840 C2 0.5043514000 1 H1_0 H 0.5122209029 0.3203297862 0.7048488826 H 0.0677642000 0 H2_0 H 0.6041196209 0.3152943131 0.9259825289 H 0.0677642000 0 H3_0 H 0.4407283000 0.3139379716 0.9446106501 H 0.0677642000 0 H8_0 H 0.7197573479 0.1749884937 0.8318552643 H 0.1201610000 0 C3_0 C 0.2639084612 -0.1273378680 0.8318710561 C3 -0.3694294000 2 C7_0 C 0.1895737298 0.0081709894 0.7692529614 C3 -0.1393062000 2 N2_0 N 0.7467838986 -0.0475865309 0.7767775421 N -0.4826460000 1 N1_0 N 0.3590833808 -0.1872914129 0.8576898016 N 0.6580224000 2 C4_0 C 0.1402845334 -0.1544141536 0.8420404296 C3 -0.0094750000 2 C6_0 C 0.0685553672 -0.0198122342 0.7787222314 C3 -0.1201610000 2 H7_0 H 0.2062316051 0.0709717219 0.7320222203 H 0.1201610000 0 O0_0 O 0.4721377611 -0.1674351101 0.8364443192 O1 -0.3770620000 2 O1_0 O 0.3285502825 -0.2574876530 0.9000341997 O1 -0.3770620000 2 C5_0 C 0.0426801075 -0.1011810113 0.8174494413 C3 -0.1201610000 2 H4_0 H 0.1234211196 -0.2183206053 0.8668777845 H 0.1201610000 0 H6_0 H -0.0081229230 0.0218005046 0.7531386496 H 0.1201610000 0 H5_0 H -0.0529476905 -0.1222881120 0.8238731310 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2109 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.3895422596 _cell_length_b 8.2286202502 _cell_length_c 15.8680969852 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.3294301921 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9602053560 0.5348597638 0.2824913721 S2 -0.0456008000 3 C8_0 C -0.9287023488 0.6635573379 0.3574048852 C3 0.4517458000 2 C11_0 C -0.7879012383 0.5598016155 0.1914020256 C3 0.0995224000 2 N0_0 N -1.0225070409 0.7004566375 0.4490632099 N -0.5066723000 2 C9_0 C -0.7886929803 0.7272983726 0.3108458065 C3 -0.4854364000 2 C1_0 C -0.7408762245 0.4643358445 0.1027912737 C4 -0.1639421000 3 C10_0 C -0.7108159750 0.6666380534 0.2168831534 C3 -0.1193350000 2 C2_0 C -1.1560965686 0.6405542072 0.5081638709 C3 0.4659746000 2 H0_0 H -0.9879721285 0.7841556212 0.4834092456 H 0.3325750000 0 C0_0 C -0.7269815287 0.8299102006 0.3538892163 C2 0.5043514000 1 H1_0 H -0.8138582429 0.4805783293 0.0705562031 H 0.0677642000 0 H2_0 H -0.7354735940 0.3338648536 0.1162037413 H 0.0677642000 0 H3_0 H -0.6335775551 0.5043797031 0.0513161628 H 0.0677642000 0 H8_0 H -0.5991687068 0.6980501246 0.1712690296 H 0.1201610000 0 C3_0 C -1.2277659228 0.6911975737 0.6050383600 C3 -0.3694294000 2 C7_0 C -1.2303873554 0.5273691459 0.4788267707 C3 -0.1393062000 2 N2_0 N -0.6711836413 0.9129949696 0.3878262501 N -0.4826460000 1 N1_0 N -1.1648001724 0.8030382414 0.6453418206 N 0.6580224000 2 C4_0 C -1.3647880269 0.6307939655 0.6659533898 C3 -0.0094750000 2 C6_0 C -1.3651257233 0.4689814022 0.5403597908 C3 -0.1201610000 2 H7_0 H -1.1820830492 0.4838393581 0.4064978805 H 0.1201610000 0 O0_0 O -1.0433173661 0.8656320170 0.5929022532 O1 -0.3770620000 2 O1_0 O -1.2303405924 0.8371905922 0.7307109165 O1 -0.3770620000 2 C5_0 C -1.4342802786 0.5209395496 0.6346031691 C3 -0.1201610000 2 H4_0 H -1.4136260513 0.6716208430 0.7388312252 H 0.1201610000 0 H6_0 H -1.4167705411 0.3799131666 0.5146299649 H 0.1201610000 0 H5_0 H -1.5398562002 0.4736302386 0.6828356445 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2110 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6131321210 _cell_length_b 8.4329284264 _cell_length_c 10.9756969048 _cell_angle_alpha 102.2519461570 _cell_angle_beta 98.9509083615 _cell_angle_gamma 62.8151521243 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0377633461 0.7653777219 0.6104015407 S2 -0.0456008000 3 C8_0 C 0.2356951726 0.5745932212 0.6554628107 C3 0.4517458000 2 C11_0 C 0.0631844891 0.6777914062 0.4527919174 C3 0.0995224000 2 N0_0 N 0.2826709114 0.5444901219 0.7778253972 N -0.5066723000 2 C9_0 C 0.3167375435 0.4471136627 0.5507903279 C3 -0.4854364000 2 C1_0 C -0.0672085323 0.7881715438 0.3562009014 C4 -0.1639421000 3 C10_0 C 0.2163721060 0.5075952139 0.4360334049 C3 -0.1193350000 2 C2_0 C 0.2705198713 0.6704836594 0.8828111857 C3 0.4659746000 2 H0_0 H 0.2977290184 0.4250048017 0.7983198840 H 0.3325750000 0 C0_0 C 0.4798986134 0.2776022360 0.5598583310 C2 0.5043514000 1 H1_0 H -0.0340184302 0.9021271002 0.3557914018 H 0.0677642000 0 H2_0 H -0.2244890410 0.8462932169 0.3737485248 H 0.0677642000 0 H3_0 H -0.0420418049 0.7043694060 0.2636038524 H 0.0677642000 0 H8_0 H 0.2591789998 0.4286496656 0.3443093774 H 0.1201610000 0 C3_0 C 0.2551292362 0.6407919217 1.0036277572 C3 -0.3694294000 2 C7_0 C 0.2777571016 0.8330359396 0.8766992373 C3 -0.1393062000 2 N2_0 N 0.6157376892 0.1378906561 0.5687261612 N -0.4826460000 1 N1_0 N 0.2444214013 0.4817489468 1.0212471387 N 0.6580224000 2 C4_0 C 0.2478892644 0.7694498291 1.1104120164 C3 -0.0094750000 2 C6_0 C 0.2702043151 0.9582261445 0.9826938799 C3 -0.1201610000 2 H7_0 H 0.2946399479 0.8565314109 0.7863248371 H 0.1201610000 0 O0_0 O 0.2720876561 0.3539858091 0.9302513447 O1 -0.3770620000 2 O1_0 O 0.2082164186 0.4718012278 1.1257383520 O1 -0.3770620000 2 C5_0 C 0.2554501165 0.9267204259 1.1006301899 C3 -0.1201610000 2 H4_0 H 0.2388442935 0.7406325365 1.2005491935 H 0.1201610000 0 H6_0 H 0.2784702919 1.0813231782 0.9744344728 H 0.1201610000 0 H5_0 H 0.2531177883 1.0235828150 1.1843946109 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2111 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 5.6286159449 _cell_length_b 5.8764785534 _cell_length_c 18.1759027683 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.6578520083 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9926424533 0.3249403861 0.8232141207 S2 -0.0456008000 3 C8_0 C -1.1735044652 0.0985021805 0.8010783297 C3 0.4517458000 2 C11_0 C -1.1620688737 0.3918819249 0.9015991851 C3 0.0995224000 2 N0_0 N -1.1454128071 -0.0489893420 0.7433193428 N -0.5066723000 2 C9_0 C -1.3613842846 0.0788614986 0.8529801244 C3 -0.4854364000 2 C1_0 C -1.0940333237 0.5814044696 0.9512794734 C4 -0.1639421000 3 C10_0 C -1.3510255541 0.2471972652 0.9094565454 C3 -0.1193350000 2 C2_0 C -0.9772938126 -0.0649949073 0.6878701770 C3 0.4659746000 2 H0_0 H -1.2689106274 -0.1796886133 0.7399848289 H 0.3325750000 0 C0_0 C -1.5329433139 -0.0948185097 0.8497738348 C2 0.5043514000 1 H1_0 H -1.1252161026 0.7490990439 0.9265944582 H 0.0677642000 0 H2_0 H -0.9052860157 0.5751504068 0.9647774173 H 0.0677642000 0 H3_0 H -1.1981234239 0.5685396437 1.0029144736 H 0.0677642000 0 H8_0 H -1.4799548078 0.2588935293 0.9548273041 H 0.1201610000 0 C3_0 C -0.9888671851 -0.2474352615 0.6355120904 C3 -0.3694294000 2 C7_0 C -0.7881688254 0.0910944731 0.6781601870 C3 -0.1393062000 2 N2_0 N -1.6720169414 -0.2426594563 0.8465270380 N -0.4826460000 1 N1_0 N -1.1665769918 -0.4223738883 0.6398244107 N 0.6580224000 2 C4_0 C -0.8218515199 -0.2641077931 0.5770205821 C3 -0.0094750000 2 C6_0 C -0.6241285956 0.0703953664 0.6205834323 C3 -0.1201610000 2 H7_0 H -0.7685605674 0.2326540446 0.7160728747 H 0.1201610000 0 O0_0 O -1.3268471264 -0.4146234871 0.6899905377 O1 -0.3770620000 2 O1_0 O -1.1588790205 -0.5811179795 0.5942350628 O1 -0.3770620000 2 C5_0 C -0.6408054665 -0.1069102535 0.5692030761 C3 -0.1201610000 2 H4_0 H -0.8421806877 -0.4036476288 0.5383962492 H 0.1201610000 0 H6_0 H -0.4809385693 0.1950183633 0.6157730885 H 0.1201610000 0 H5_0 H -0.5135209109 -0.1209252308 0.5233864547 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2112 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1774508989 _cell_length_b 22.1166896021 _cell_length_c 8.3324994169 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.9970813740 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3959149136 -0.1618107804 -0.9771711644 S2 -0.0456008000 3 C8_0 C -0.3814243482 -0.2044388079 -1.1577844496 C3 0.4517458000 2 C11_0 C -0.3797560359 -0.0939524523 -1.0883967514 C3 0.0995224000 2 N0_0 N -0.3877299523 -0.2659738394 -1.1674364691 N -0.5066723000 2 C9_0 C -0.3655798117 -0.1663351540 -1.2994628194 C3 -0.4854364000 2 C1_0 C -0.3793703417 -0.0356718420 -0.9984471914 C4 -0.1639421000 3 C10_0 C -0.3643030784 -0.1038481825 -1.2574989362 C3 -0.1193350000 2 C2_0 C -0.3809226818 -0.3110362643 -1.0591200180 C3 0.4659746000 2 H0_0 H -0.3877042443 -0.2835796504 -1.2826824724 H 0.3325750000 0 C0_0 C -0.3525354239 -0.1886160494 -1.4639499050 C2 0.5043514000 1 H1_0 H -0.4529556373 -0.0252328556 -0.9023349748 H 0.0677642000 0 H2_0 H -0.3590243655 0.0014750057 -1.0914299344 H 0.0677642000 0 H3_0 H -0.3235126166 -0.0363678501 -0.9336950558 H 0.0677642000 0 H8_0 H -0.3494510939 -0.0680980832 -1.3523839076 H 0.1201610000 0 C3_0 C -0.3765675338 -0.3731447393 -1.1112429149 C3 -0.3694294000 2 C7_0 C -0.3758131877 -0.2997448792 -0.8956969322 C3 -0.1393062000 2 N2_0 N -0.3430558957 -0.2079736614 -1.5994718513 N -0.4826460000 1 N1_0 N -0.3720915387 -0.3906492165 -1.2791964184 N 0.6580224000 2 C4_0 C -0.3734816754 -0.4200220108 -0.9989692974 C3 -0.0094750000 2 C6_0 C -0.3716169268 -0.3464670142 -0.7879796525 C3 -0.1201610000 2 H7_0 H -0.3745009161 -0.2537885705 -0.8501317895 H 0.1201610000 0 O0_0 O -0.3527997970 -0.4442518495 -1.3261288600 O1 -0.3770620000 2 O1_0 O -0.3871630688 -0.3512693630 -1.3783888580 O1 -0.3770620000 2 C5_0 C -0.3723455766 -0.4070840762 -0.8375281406 C3 -0.1201610000 2 H4_0 H -0.3728290323 -0.4665064257 -1.0419344555 H 0.1201610000 0 H6_0 H -0.3683195677 -0.3357254237 -0.6624944574 H 0.1201610000 0 H5_0 H -0.3714788228 -0.4436653862 -0.7507526478 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2113 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.7705614653 _cell_length_b 13.5841193098 _cell_length_c 10.8546102524 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.9817685382 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4456662670 0.1504047176 0.9934139070 S2 -0.0456008000 3 C8_0 C -0.4019800870 0.2707983854 0.9652686820 C3 0.4517458000 2 C11_0 C -0.2705127041 0.1384460931 1.1300326012 C3 0.0995224000 2 N0_0 N -0.4992550585 0.3335407981 0.8722042039 N -0.5066723000 2 C9_0 C -0.2566311896 0.3002665952 1.0608996940 C3 -0.4854364000 2 C1_0 C -0.2289285932 0.0425782304 1.2006245912 C4 -0.1639421000 3 C10_0 C -0.1842233251 0.2243742463 1.1534286303 C3 -0.1193350000 2 C2_0 C -0.6219782181 0.3136927862 0.7566383681 C3 0.4659746000 2 H0_0 H -0.4813749105 0.4082215839 0.8889649329 H 0.3325750000 0 C0_0 C -0.1936723511 0.3959002437 1.0628671383 C2 0.5043514000 1 H1_0 H -0.3233746878 0.0181131538 1.2391371206 H 0.0677642000 0 H2_0 H -0.1149710461 0.0491650927 1.2836812628 H 0.0677642000 0 H3_0 H -0.2128920549 -0.0161264346 1.1362746891 H 0.0677642000 0 H8_0 H -0.0685675888 0.2333804045 1.2320633859 H 0.1201610000 0 C3_0 C -0.7238800385 0.3908758186 0.6822852391 C3 -0.3694294000 2 C7_0 C -0.6531182506 0.2175728597 0.7044243479 C3 -0.1393062000 2 N2_0 N -0.1458887227 0.4763215957 1.0623463135 N -0.4826460000 1 N1_0 N -0.6963149511 0.4926088030 0.7178085439 N 0.6580224000 2 C4_0 C -0.8546676059 0.3692921478 0.5676054527 C3 -0.0094750000 2 C6_0 C -0.7804205404 0.1979184356 0.5899461455 C3 -0.1201610000 2 H7_0 H -0.5703917806 0.1582992296 0.7517017384 H 0.1201610000 0 O0_0 O -0.5675738043 0.5165658952 0.8103590339 O1 -0.3770620000 2 O1_0 O -0.7963952085 0.5556651501 0.6563146131 O1 -0.3770620000 2 C5_0 C -0.8841986924 0.2738461999 0.5219969709 C3 -0.1201610000 2 H4_0 H -0.9318313421 0.4292947310 0.5155212301 H 0.1201610000 0 H6_0 H -0.7994767289 0.1229095161 0.5517089183 H 0.1201610000 0 H5_0 H -0.9876437856 0.2583616014 0.4342986713 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2114 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.2318680962 _cell_length_b 8.7301871529 _cell_length_c 20.5614271762 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5965131902 0.9749086913 0.8235860279 S2 -0.0456008000 3 C8_0 C -0.6231373106 1.1630548695 0.8437516266 C3 0.4517458000 2 C11_0 C -0.5844953091 0.9193554666 0.9042901321 C3 0.0995224000 2 N0_0 N -0.6333685020 1.2835720268 0.8013353645 N -0.5066723000 2 C9_0 C -0.6251653309 1.1797464771 0.9116241646 C3 -0.4854364000 2 C1_0 C -0.5614394152 0.7572289576 0.9212071569 C4 -0.1639421000 3 C10_0 C -0.6022991838 1.0403900342 0.9448939920 C3 -0.1193350000 2 C2_0 C -0.6363488574 1.2882208875 0.7347419601 C3 0.4659746000 2 H0_0 H -0.6357858333 1.3926024812 0.8210815221 H 0.3325750000 0 C0_0 C -0.6463313133 1.3176376562 0.9444907765 C2 0.5043514000 1 H1_0 H -0.6293393800 0.6848379171 0.9200017340 H 0.0677642000 0 H2_0 H -0.5300513307 0.7511898582 0.9705091102 H 0.0677642000 0 H3_0 H -0.5067514537 0.7068156046 0.8873420258 H 0.0677642000 0 H8_0 H -0.6006019397 1.0314444562 0.9976102453 H 0.1201610000 0 C3_0 C -0.6324941000 1.4319219960 0.7007261767 C3 -0.3694294000 2 C7_0 C -0.6431458800 1.1551135748 0.6958503910 C3 -0.1393062000 2 N2_0 N -0.6644889547 1.4293951944 0.9738133526 N -0.4826460000 1 N1_0 N -0.6246873112 1.5762980939 0.7336284932 N 0.6580224000 2 C4_0 C -0.6374835960 1.4371467747 0.6324527283 C3 -0.0094750000 2 C6_0 C -0.6488383803 1.1633003916 0.6287575610 C3 -0.1201610000 2 H7_0 H -0.6471750965 1.0428951114 0.7186330900 H 0.1201610000 0 O0_0 O -0.6315079238 1.5794059472 0.7952445387 O1 -0.3770620000 2 O1_0 O -0.6127265811 1.6959107126 0.7015131303 O1 -0.3770620000 2 C5_0 C -0.6467225261 1.3046754149 0.5962860565 C3 -0.1201610000 2 H4_0 H -0.6355545306 1.5483627988 0.6087390549 H 0.1201610000 0 H6_0 H -0.6564401944 1.0570761799 0.6013392888 H 0.1201610000 0 H5_0 H -0.6531740191 1.3125428452 0.5436754367 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2115 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 16.4884701640 _cell_length_b 22.1666543967 _cell_length_c 6.5687751314 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0867204047 0.7979501115 0.9989623969 S2 -0.0456008000 3 C8_0 C 0.1854602815 0.7723685306 0.9984437944 C3 0.4517458000 2 C11_0 C 0.1159082773 0.8731677426 0.9999945061 C3 0.0995224000 2 N0_0 N 0.2128218389 0.7139072514 0.9981486903 N -0.5066723000 2 C9_0 C 0.2393800912 0.8215216280 0.9991281216 C3 -0.4854364000 2 C1_0 C 0.0537659197 0.9221426172 1.0004209289 C4 -0.1639421000 3 C10_0 C 0.1986657306 0.8782645900 0.9999612342 C3 -0.1193350000 2 C2_0 C 0.1735680019 0.6595913864 1.0006756316 C3 0.4659746000 2 H0_0 H 0.2753162935 0.7079566795 0.9982637601 H 0.3325750000 0 C0_0 C 0.3240854394 0.8134169322 0.9997473280 C2 0.5043514000 1 H1_0 H 0.0614728596 0.9509755877 1.1350615815 H 0.0677642000 0 H2_0 H -0.0082783391 0.9043946710 1.0010456689 H 0.0677642000 0 H3_0 H 0.0610550850 0.9508768775 0.8653745640 H 0.0677642000 0 H8_0 H 0.2300902048 0.9213762794 1.0001926115 H 0.1201610000 0 C3_0 C 0.2196289492 0.6046534502 1.0041375548 C3 -0.3694294000 2 C7_0 C 0.0882005211 0.6539987659 1.0006101091 C3 -0.1393062000 2 N2_0 N 0.3942249907 0.8048958503 1.0005013112 N -0.4826460000 1 N1_0 N 0.3067333535 0.6033727279 1.0021765694 N 0.6580224000 2 C4_0 C 0.1803627433 0.5484412731 1.0106314368 C3 -0.0094750000 2 C6_0 C 0.0510470188 0.5981738803 1.0062365070 C3 -0.1201610000 2 H7_0 H 0.0493873926 0.6936110932 0.9965706997 H 0.1201610000 0 O0_0 O 0.3422986715 0.5537252238 1.0031189419 O1 -0.3770620000 2 O1_0 O 0.3457931428 0.6525809893 0.9993674774 O1 -0.3770620000 2 C5_0 C 0.0968502126 0.5447197232 1.0123733225 C3 -0.1201610000 2 H4_0 H 0.2183648153 0.5084327942 1.0148825468 H 0.1201610000 0 H6_0 H -0.0150452370 0.5970786352 1.0066329625 H 0.1201610000 0 H5_0 H 0.0676595804 0.5007428866 1.0188021694 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2116 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6787732223 _cell_length_b 8.5036566997 _cell_length_c 19.3587098663 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.9426088144 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7004030816 0.0572287892 -0.2254069321 S2 -0.0456008000 3 C8_0 C -0.7858383074 -0.1096317719 -0.2704674396 C3 0.4517458000 2 C11_0 C -0.5723373484 -0.0497092402 -0.1579227288 C3 0.0995224000 2 N0_0 N -0.9077964246 -0.1150944756 -0.3323057392 N -0.5066723000 2 C9_0 C -0.7172351857 -0.2441835596 -0.2327107072 C3 -0.4854364000 2 C1_0 C -0.4570488742 0.0330799052 -0.0984854039 C4 -0.1639421000 3 C10_0 C -0.5958372757 -0.2075058049 -0.1692046112 C3 -0.1193350000 2 C2_0 C -0.9870632508 0.0025501796 -0.3756889827 C3 0.4659746000 2 H0_0 H -0.9610031532 -0.2240415859 -0.3482892048 H 0.3325750000 0 C0_0 C -0.7671879172 -0.3985984883 -0.2539830553 C2 0.5043514000 1 H1_0 H -0.3655584098 0.1148835844 -0.1174307736 H 0.0677642000 0 H2_0 H -0.3785618987 -0.0540303692 -0.0640499393 H 0.0677642000 0 H3_0 H -0.5357847824 0.1006611163 -0.0668941438 H 0.0677642000 0 H8_0 H -0.5290162402 -0.2962528023 -0.1331916258 H 0.1201610000 0 C3_0 C -1.1314067297 -0.0317389164 -0.4326283875 C3 -0.3694294000 2 C7_0 C -0.9347175864 0.1618049215 -0.3671113559 C3 -0.1393062000 2 N2_0 N -0.8081457405 -0.5276396696 -0.2710845260 N -0.4826460000 1 N1_0 N -1.1964797660 -0.1876702262 -0.4484467497 N 0.6580224000 2 C4_0 C -1.2166074303 0.0892259743 -0.4760456557 C3 -0.0094750000 2 C6_0 C -1.0197656432 0.2785408174 -0.4105653598 C3 -0.1201610000 2 H7_0 H -0.8261935553 0.1972839906 -0.3254706382 H 0.1201610000 0 O0_0 O -1.1184815538 -0.3029837068 -0.4140108912 O1 -0.3770620000 2 O1_0 O -1.3294536240 -0.2082694779 -0.4959610040 O1 -0.3770620000 2 C5_0 C -1.1621032693 0.2433780652 -0.4653636132 C3 -0.1201610000 2 H4_0 H -1.3266616619 0.0567807603 -0.5176989832 H 0.1201610000 0 H6_0 H -0.9758692581 0.3996531758 -0.4007528297 H 0.1201610000 0 H5_0 H -1.2291202201 0.3366958093 -0.4984882812 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2117 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 35.1618987796 _cell_length_b 3.8926146712 _cell_length_c 8.7138195369 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6442290839 0.6287182925 0.8139579256 S2 -0.0456008000 3 C8_0 C 0.6491718900 0.7422177574 1.0044810023 C3 0.4517458000 2 C11_0 C 0.6887707649 0.7872943250 0.7654417566 C3 0.0995224000 2 N0_0 N 0.6242679947 0.6745915239 1.1224956505 N -0.5066723000 2 C9_0 C 0.6841765413 0.9078298754 1.0272072300 C3 -0.4854364000 2 C1_0 C 0.7025462634 0.7664161350 0.6044171344 C4 -0.1639421000 3 C10_0 C 0.7064556919 0.9269524568 0.8905986910 C3 -0.1193350000 2 C2_0 C 0.5892615206 0.5224056322 1.1235569721 C3 0.4659746000 2 H0_0 H 0.6336369343 0.7280529348 1.2326330272 H 0.3325750000 0 C0_0 C 0.6947887179 1.0552601681 1.1684410678 C2 0.5043514000 1 H1_0 H 0.6837078021 0.9030127549 0.5248200786 H 0.0677642000 0 H2_0 H 0.7044874232 0.5007982387 0.5627012443 H 0.0677642000 0 H3_0 H 0.7308083824 0.8842463404 0.5969972547 H 0.0677642000 0 H8_0 H 0.7346404987 1.0413458130 0.8855399873 H 0.1201610000 0 C3_0 C 0.5704625933 0.4440583308 1.2656400649 C3 -0.3694294000 2 C7_0 C 0.5695242971 0.4335716426 0.9874759723 C3 -0.1393062000 2 N2_0 N 0.7028096386 1.1911061665 1.2839255859 N -0.4826460000 1 N1_0 N 0.5865443021 0.5244065949 1.4132544192 N 0.6580224000 2 C4_0 C 0.5344780120 0.2871592945 1.2665389433 C3 -0.0094750000 2 C6_0 C 0.5340764365 0.2804892244 0.9918343147 C3 -0.1201610000 2 H7_0 H 0.5817962213 0.4920456257 0.8759638529 H 0.1201610000 0 O0_0 O 0.6176028087 0.6888293363 1.4186580245 O1 -0.3770620000 2 O1_0 O 0.5694700572 0.4336445221 1.5320360005 O1 -0.3770620000 2 C5_0 C 0.5159408824 0.2060547979 1.1316130031 C3 -0.1201610000 2 H4_0 H 0.5217984196 0.2370894525 1.3780785241 H 0.1201610000 0 H6_0 H 0.5201055005 0.2220078371 0.8833479257 H 0.1201610000 0 H5_0 H 0.4877464723 0.0899623173 1.1334135504 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2118 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.4620713129 _cell_length_b 16.4620293507 _cell_length_c 19.9703740816 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.3438693073 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1816238226 -0.0223718161 0.6252320540 S2 -0.0456008000 3 C8_0 C -0.2804539529 -0.1133191144 0.6054094627 C3 0.4517458000 2 C11_0 C -0.2060594013 0.0197729425 0.5468242525 C3 0.0995224000 2 N0_0 N -0.2938138113 -0.1821256248 0.6443093596 N -0.5066723000 2 C9_0 C -0.3303585219 -0.1098676956 0.5396001293 C3 -0.4854364000 2 C1_0 C -0.1451800270 0.1045962124 0.5318539511 C4 -0.1639421000 3 C10_0 C -0.2861102377 -0.0341594358 0.5070767099 C3 -0.1193350000 2 C2_0 C -0.2720644547 -0.1927184725 0.7109636398 C3 0.4659746000 2 H0_0 H -0.3111655279 -0.2366798748 0.6201395756 H 0.3325750000 0 C0_0 C -0.4108482651 -0.1751656112 0.5083606881 C2 0.5043514000 1 H1_0 H -0.0327889294 0.1220974267 0.5602044268 H 0.0677642000 0 H2_0 H -0.2544178326 0.1487177446 0.5431860248 H 0.0677642000 0 H3_0 H -0.0993534042 0.1108961404 0.4782397008 H 0.0677642000 0 H8_0 H -0.3129581561 -0.0217663086 0.4554958472 H 0.1201610000 0 C3_0 C -0.2553012661 -0.2724816783 0.7385184884 C3 -0.3694294000 2 C7_0 C -0.2647514131 -0.1266584611 0.7558551555 C3 -0.1393062000 2 N2_0 N -0.4784001310 -0.2286889357 0.4815178329 N -0.4826460000 1 N1_0 N -0.2658918218 -0.3450630632 0.6990107384 N 0.6580224000 2 C4_0 C -0.2243479519 -0.2828594998 0.8062958273 C3 -0.0094750000 2 C6_0 C -0.2365827792 -0.1384693792 0.8225466538 C3 -0.1201610000 2 H7_0 H -0.2857324301 -0.0650870852 0.7384606590 H 0.1201610000 0 O0_0 O -0.3120967566 -0.3391796909 0.6397672322 O1 -0.3770620000 2 O1_0 O -0.2302174988 -0.4119828730 0.7236288709 O1 -0.3770620000 2 C5_0 C -0.2136812794 -0.2167980829 0.8484370957 C3 -0.1201610000 2 H4_0 H -0.2088458109 -0.3447018369 0.8240517296 H 0.1201610000 0 H6_0 H -0.2327748199 -0.0853134245 0.8549604920 H 0.1201610000 0 H5_0 H -0.1874922004 -0.2256916084 0.9006111755 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2119 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.7887299782 _cell_length_b 6.8805812525 _cell_length_c 15.5836479119 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.9431892251 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0204366270 0.3373913502 0.8401515938 S2 -0.0456008000 3 C8_0 C -0.1267103028 0.4903851690 0.9116553632 C3 0.4517458000 2 C11_0 C 0.0973064156 0.4914364564 0.8361924348 C3 0.0995224000 2 N0_0 N -0.2468678963 0.4397808708 0.9485423851 N -0.5066723000 2 C9_0 C -0.0707652575 0.6544473095 0.9316778374 C3 -0.4854364000 2 C1_0 C 0.2228687835 0.4384099396 0.7818162619 C4 -0.1639421000 3 C10_0 C 0.0567314158 0.6531968964 0.8887849820 C3 -0.1193350000 2 C2_0 C -0.3201078409 0.3918056328 0.8989836505 C3 0.4659746000 2 H0_0 H -0.2825129533 0.4028150883 1.0160657620 H 0.3325750000 0 C0_0 C -0.1333540450 0.8068323468 0.9886008806 C2 0.5043514000 1 H1_0 H 0.2852722744 0.5465731569 0.7922016274 H 0.0677642000 0 H2_0 H 0.2370677927 0.4315954625 0.7085582591 H 0.0677642000 0 H3_0 H 0.2476015430 0.2961834979 0.8023570921 H 0.0677642000 0 H8_0 H 0.1147677922 0.7695294755 0.8974136254 H 0.1201610000 0 C3_0 C -0.4338176098 0.2998363061 0.9388127274 C3 -0.3694294000 2 C7_0 C -0.2871671860 0.4387886971 0.8058865563 C3 -0.1393062000 2 N2_0 N -0.1830901870 0.9342981632 1.0356372051 N -0.4826460000 1 N1_0 N -0.4769463501 0.2442672477 1.0328041617 N 0.6580224000 2 C4_0 C -0.5083144209 0.2578445999 0.8867085848 C3 -0.0094750000 2 C6_0 C -0.3618454081 0.3983306139 0.7558522355 C3 -0.1201610000 2 H7_0 H -0.2013881450 0.5105255830 0.7740938140 H 0.1201610000 0 O0_0 O -0.4136457736 0.2820585129 1.0823895925 O1 -0.3770620000 2 O1_0 O -0.5755915524 0.1606850884 1.0635250609 O1 -0.3770620000 2 C5_0 C -0.4732134287 0.3066252607 0.7959339953 C3 -0.1201610000 2 H4_0 H -0.5935307955 0.1861043163 0.9203775427 H 0.1201610000 0 H6_0 H -0.3331994987 0.4369010084 0.6840578995 H 0.1201610000 0 H5_0 H -0.5295502679 0.2736556559 0.7547817271 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2120 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.5664210977 _cell_length_b 8.2211557034 _cell_length_c 17.1775261551 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.9515365443 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2739800508 0.4281046270 -0.6487389524 S2 -0.0456008000 3 C8_0 C 0.2966060392 0.6284680565 -0.6724975817 C3 0.4517458000 2 C11_0 C 0.1986766501 0.4805093989 -0.5730430464 C3 0.0995224000 2 N0_0 N 0.3545469922 0.6846563707 -0.7301623324 N -0.5066723000 2 C9_0 C 0.2465485399 0.7324503690 -0.6227238806 C3 -0.4854364000 2 C1_0 C 0.1533649951 0.3525388874 -0.5235661052 C4 -0.1639421000 3 C10_0 C 0.1913258050 0.6458595137 -0.5670275375 C3 -0.1193350000 2 C2_0 C 0.4075308798 0.6060345240 -0.7850826058 C3 0.4659746000 2 H0_0 H 0.3610170950 0.8098369287 -0.7350180885 H 0.3325750000 0 C0_0 C 0.2511183573 0.9030957903 -0.6283037196 C2 0.5043514000 1 H1_0 H 0.1509936307 0.2391651641 -0.5567322446 H 0.0677642000 0 H2_0 H 0.0944198045 0.3964888012 -0.5022308941 H 0.0677642000 0 H3_0 H 0.1794283444 0.3247887398 -0.4712781191 H 0.0677642000 0 H8_0 H 0.1476284131 0.7056881037 -0.5239052100 H 0.1201610000 0 C3_0 C 0.4626908408 0.6979167328 -0.8393971071 C3 -0.3694294000 2 C7_0 C 0.4120900458 0.4347414316 -0.7921334031 C3 -0.1393062000 2 N2_0 N 0.2553267303 1.0449601084 -0.6338921094 N -0.4826460000 1 N1_0 N 0.4655170896 0.8724744258 -0.8392111557 N 0.6580224000 2 C4_0 C 0.5174836980 0.6188880538 -0.8962385119 C3 -0.0094750000 2 C6_0 C 0.4668230414 0.3593768204 -0.8481156444 C3 -0.1201610000 2 H7_0 H 0.3722016629 0.3581926374 -0.7526775093 H 0.1201610000 0 O0_0 O 0.4188923105 0.9506860245 -0.7878188381 O1 -0.3770620000 2 O1_0 O 0.5137539123 0.9442885922 -0.8895486949 O1 -0.3770620000 2 C5_0 C 0.5201894720 0.4514315823 -0.9009478257 C3 -0.1201610000 2 H4_0 H 0.5575233352 0.6949367250 -0.9357908986 H 0.1201610000 0 H6_0 H 0.4684451420 0.2268214909 -0.8502774069 H 0.1201610000 0 H5_0 H 0.5632686816 0.3919135406 -0.9449135816 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2121 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.2180204180 _cell_length_b 8.1391447033 _cell_length_c 22.2191870340 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.9838898996 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1267400319 0.6710010638 -0.6890980279 S2 -0.0456008000 3 C8_0 C -0.1177989737 0.8754789501 -0.6669987803 C3 0.4517458000 2 C11_0 C -0.1315703471 0.7164423966 -0.7666765232 C3 0.0995224000 2 N0_0 N -0.1158014361 0.9387485741 -0.6093028866 N -0.5066723000 2 C9_0 C -0.1175563768 0.9753527728 -0.7185284478 C3 -0.4854364000 2 C1_0 C -0.1370046650 0.5837351333 -0.8139961418 C4 -0.1639421000 3 C10_0 C -0.1268454346 0.8823593150 -0.7747129631 C3 -0.1193350000 2 C2_0 C -0.1168777289 0.8648668955 -0.5541645465 C3 0.4659746000 2 H0_0 H -0.1195469529 1.0656266568 -0.6061945676 H 0.3325750000 0 C0_0 C -0.1072487458 1.1474753384 -0.7136464129 C2 0.5043514000 1 H1_0 H -0.1940565056 0.4919344128 -0.8151973274 H 0.0677642000 0 H2_0 H -0.0655962547 0.5172860704 -0.8022861993 H 0.0677642000 0 H3_0 H -0.1547409872 0.6385989788 -0.8616887146 H 0.0677642000 0 H8_0 H -0.1286687876 0.9378441789 -0.8195780509 H 0.1201610000 0 C3_0 C -0.1239165769 0.9629733650 -0.5021313535 C3 -0.3694294000 2 C7_0 C -0.1101194631 0.6929608177 -0.5444732151 C3 -0.1393062000 2 N2_0 N -0.0969744711 1.2901514710 -0.7082261584 N -0.4826460000 1 N1_0 N -0.1307482485 1.1387991595 -0.5047699210 N 0.6580224000 2 C4_0 C -0.1237725341 0.8889471849 -0.4449751281 C3 -0.0094750000 2 C6_0 C -0.1103848824 0.6229134656 -0.4877643484 C3 -0.1201610000 2 H7_0 H -0.1031663584 0.6121254534 -0.5816754352 H 0.1201610000 0 O0_0 O -0.1340917928 1.2161055003 -0.4569057438 O1 -0.3770620000 2 O1_0 O -0.1322476238 1.2128885642 -0.5552375932 O1 -0.3770620000 2 C5_0 C -0.1169557523 0.7208284568 -0.4373181254 C3 -0.1201610000 2 H4_0 H -0.1293841853 0.9697476190 -0.4074456230 H 0.1201610000 0 H6_0 H -0.1058361786 0.4895961752 -0.4828603183 H 0.1201610000 0 H5_0 H -0.1156595270 0.6655139321 -0.3924894996 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2122 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 11.7575785359 _cell_length_b 8.3460440977 _cell_length_c 13.6158272943 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.9403122328 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6380520048 0.1850215600 0.1772301831 S2 -0.0456008000 3 C8_0 C -0.7165553949 0.3565078200 0.2344534044 C3 0.4517458000 2 C11_0 C -0.5053413498 0.2895760769 0.1089909509 C3 0.0995224000 2 N0_0 N -0.8360408570 0.3663515825 0.3004362905 N -0.5066723000 2 C9_0 C -0.6398499978 0.4904575361 0.2012981975 C3 -0.4854364000 2 C1_0 C -0.3950799492 0.2009436521 0.0408148362 C4 -0.1639421000 3 C10_0 C -0.5206766375 0.4499518646 0.1297465780 C3 -0.1193350000 2 C2_0 C -0.9222584872 0.2497757857 0.3425775476 C3 0.4659746000 2 H0_0 H -0.8711533628 0.4797909398 0.3231564047 H 0.3325750000 0 C0_0 C -0.6768875381 0.6467454321 0.2378915474 C2 0.5043514000 1 H1_0 H -0.3177780391 0.2840748398 0.0123173142 H 0.0677642000 0 H2_0 H -0.4080684424 0.1472676670 -0.0282856236 H 0.0677642000 0 H3_0 H -0.3712170060 0.1037046068 0.0845390919 H 0.0677642000 0 H8_0 H -0.4487278861 0.5377443035 0.0960868310 H 0.1201610000 0 C3_0 C -1.0459766027 0.2917774584 0.4040700876 C3 -0.3694294000 2 C7_0 C -0.8956810651 0.0848902481 0.3282564535 C3 -0.1393062000 2 N2_0 N -0.7076641008 0.7763685782 0.2694154906 N -0.4826460000 1 N1_0 N -1.0859391589 0.4542727609 0.4261121909 N 0.6580224000 2 C4_0 C -1.1349093796 0.1726036417 0.4457481346 C3 -0.0094750000 2 C6_0 C -0.9849703867 -0.0302389117 0.3682937558 C3 -0.1201610000 2 H7_0 H -0.8034507456 0.0427784203 0.2864762990 H 0.1201610000 0 O0_0 O -1.0091222302 0.5669276556 0.3918032439 O1 -0.3770620000 2 O1_0 O -1.1950276442 0.4830349933 0.4785699856 O1 -0.3770620000 2 C5_0 C -1.1055505129 0.0126318247 0.4269137379 C3 -0.1201610000 2 H4_0 H -1.2263973809 0.2112194824 0.4935044030 H 0.1201610000 0 H6_0 H -0.9599013831 -0.1560700361 0.3547537433 H 0.1201610000 0 H5_0 H -1.1743397770 -0.0795277818 0.4583772039 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2123 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 22.1917551628 _cell_length_b 16.4769086779 _cell_length_c 6.5569530605 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7019257669 0.5866931295 0.5044822866 S2 -0.0456008000 3 C8_0 C -0.7275623105 0.6854512582 0.5016359803 C3 0.4517458000 2 C11_0 C -0.6268179452 0.6160023214 0.5052203671 C3 0.0995224000 2 N0_0 N -0.7859654964 0.7128040023 0.5009362273 N -0.5066723000 2 C9_0 C -0.6784992932 0.7394732405 0.5011216364 C3 -0.4854364000 2 C1_0 C -0.5778412914 0.5539206837 0.5089537293 C4 -0.1639421000 3 C10_0 C -0.6217951990 0.6988213350 0.5033379998 C3 -0.1193350000 2 C2_0 C -0.8402004771 0.6736050518 0.4998141337 C3 0.4659746000 2 H0_0 H -0.7919026180 0.7753488000 0.5020196516 H 0.3325750000 0 C0_0 C -0.6866832407 0.8242144818 0.4990983773 C2 0.5043514000 1 H1_0 H -0.5954717253 0.4917930699 0.5064327645 H 0.0677642000 0 H2_0 H -0.5503066804 0.5611022427 0.6470671448 H 0.0677642000 0 H3_0 H -0.5479433106 0.5619018411 0.3769717693 H 0.0677642000 0 H8_0 H -0.5787706570 0.7303549617 0.5035090228 H 0.1201610000 0 C3_0 C -0.8950507105 0.7197669242 0.5017402424 C3 -0.3694294000 2 C7_0 C -0.8458315953 0.5881993171 0.4965955481 C3 -0.1393062000 2 N2_0 N -0.6952948391 0.8943763887 0.4973796419 N -0.4826460000 1 N1_0 N -0.8962690055 0.8069168726 0.5039630368 N 0.6580224000 2 C4_0 C -0.9512571883 0.6805445634 0.5009987299 C3 -0.0094750000 2 C6_0 C -0.9016207029 0.5510867159 0.4954925953 C3 -0.1201610000 2 H7_0 H -0.8062701977 0.5493247097 0.4942481586 H 0.1201610000 0 O0_0 O -0.8470825789 0.8459639151 0.5037867196 O1 -0.3770620000 2 O1_0 O -0.9458189801 0.8425459908 0.5058533774 O1 -0.3770620000 2 C5_0 C -0.9550343345 0.5969800778 0.4978895629 C3 -0.1201610000 2 H4_0 H -0.9912054299 0.7186259782 0.5027458967 H 0.1201610000 0 H6_0 H -0.9027358272 0.4849593138 0.4926004153 H 0.1201610000 0 H5_0 H -0.9990286240 0.5678437328 0.4969452542 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2124 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 7.6680097956 _cell_length_b 13.5692493449 _cell_length_c 23.6077951553 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9610944271 0.3193304265 0.3555530482 S2 -0.0456008000 3 C8_0 C 1.0443877766 0.2020335985 0.3469055939 C3 0.4517458000 2 C11_0 C 0.9584550185 0.3104410119 0.4289029928 C3 0.0995224000 2 N0_0 N 1.0842685133 0.1574889760 0.2965260416 N -0.5066723000 2 C9_0 C 1.0697827497 0.1577940486 0.4000594406 C3 -0.4854364000 2 C1_0 C 0.8962598295 0.3956766464 0.4631236528 C4 -0.1639421000 3 C10_0 C 1.0203024369 0.2206921319 0.4459282785 C3 -0.1193350000 2 C2_0 C 1.0558902911 0.1862679689 0.2416293652 C3 0.4659746000 2 H0_0 H 1.1420859260 0.0886212206 0.2984223397 H 0.3325750000 0 C0_0 C 1.1385689529 0.0623771651 0.4073980772 C2 0.5043514000 1 H1_0 H 0.9869573373 0.4581036988 0.4594427424 H 0.0677642000 0 H2_0 H 0.8853706861 0.3754221853 0.5079578864 H 0.0677642000 0 H3_0 H 0.7674314860 0.4212834512 0.4490717558 H 0.0677642000 0 H8_0 H 1.0303110815 0.1981160412 0.4900377487 H 0.1201610000 0 C3_0 C 1.1182350356 0.1270738853 0.1954852165 C3 -0.3694294000 2 C7_0 C 0.9682702378 0.2741825225 0.2269700307 C3 -0.1393062000 2 N2_0 N 1.1973921779 -0.0165218691 0.4140714280 N -0.4826460000 1 N1_0 N 1.2192636469 0.0394922133 0.2038839881 N 0.6580224000 2 C4_0 C 1.0866511138 0.1546935988 0.1390099253 C3 -0.0094750000 2 C6_0 C 0.9399855611 0.3005722447 0.1711206208 C3 -0.1201610000 2 H7_0 H 0.9162661365 0.3222109383 0.2596410498 H 0.1201610000 0 O0_0 O 1.2885879509 -0.0013569793 0.1622627497 O1 -0.3770620000 2 O1_0 O 1.2381527228 0.0053287101 0.2535947474 O1 -0.3770620000 2 C5_0 C 0.9974728937 0.2403494948 0.1266155890 C3 -0.1201610000 2 H4_0 H 1.1357602234 0.1064119831 0.1059069482 H 0.1201610000 0 H6_0 H 0.8700475363 0.3684578093 0.1617034073 H 0.1201610000 0 H5_0 H 0.9712656404 0.2613526123 0.0829481829 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2125 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.9233678785 _cell_length_b 8.2718219325 _cell_length_c 21.2969369097 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.2552120454 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1432560733 0.2640561423 -0.8349228242 S2 -0.0456008000 3 C8_0 C -0.1799766585 0.0722870746 -0.8041066871 C3 0.4517458000 2 C11_0 C -0.0354863913 0.1930515429 -0.9079690907 C3 0.0995224000 2 N0_0 N -0.2670164565 0.0323284157 -0.7445975527 N -0.5066723000 2 C9_0 C -0.1069031029 -0.0434342449 -0.8494395985 C3 -0.4854364000 2 C1_0 C 0.0205668088 0.3099059973 -0.9606672613 C4 -0.1639421000 3 C10_0 C -0.0243512966 0.0279177001 -0.9080458041 C3 -0.1193350000 2 C2_0 C -0.3371788503 0.1246131248 -0.6933658283 C3 0.4659746000 2 H0_0 H -0.2776036601 -0.0899333920 -0.7337840314 H 0.3325750000 0 C0_0 C -0.1172422139 -0.2105909339 -0.8370417706 C2 0.5043514000 1 H1_0 H -0.1062960019 0.3403538808 -0.9845302940 H 0.0677642000 0 H2_0 H 0.1339560569 0.2580801638 -0.9958664190 H 0.0677642000 0 H3_0 H 0.0766233035 0.4236342096 -0.9435768120 H 0.0677642000 0 H8_0 H 0.0418508862 -0.0427894025 -0.9483485680 H 0.1201610000 0 C3_0 C -0.4083712466 0.0483480651 -0.6341468538 C3 -0.3694294000 2 C7_0 C -0.3416871716 0.2956179571 -0.6945075542 C3 -0.1393062000 2 N2_0 N -0.1287301779 -0.3489335077 -0.8253178753 N -0.4826460000 1 N1_0 N -0.4175694024 -0.1233562821 -0.6265800082 N 0.6580224000 2 C4_0 C -0.4727964700 0.1417789830 -0.5801912526 C3 -0.0094750000 2 C6_0 C -0.4052157082 0.3851279928 -0.6408574885 C3 -0.1201610000 2 H7_0 H -0.2919388624 0.3606070046 -0.7380608004 H 0.1201610000 0 O0_0 O -0.3624083056 -0.2136600200 -0.6738918867 O1 -0.3770620000 2 O1_0 O -0.4809797115 -0.1828426336 -0.5738931861 O1 -0.3770620000 2 C5_0 C -0.4698314889 0.3083682596 -0.5828509377 C3 -0.1201610000 2 H4_0 H -0.5252617825 0.0795375890 -0.5363062900 H 0.1201610000 0 H6_0 H -0.4032140114 0.5167177439 -0.6440543910 H 0.1201610000 0 H5_0 H -0.5187687089 0.3789024412 -0.5404862910 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2126 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 29.0383337116 _cell_length_b 5.3974817797 _cell_length_c 15.3380925789 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6465377472 0.4226939787 0.6489241273 S2 -0.0456008000 3 C8_0 C 0.6478105983 0.5227889985 0.5422090407 C3 0.4517458000 2 C11_0 C 0.6869338703 0.1912983660 0.6305889928 C3 0.0995224000 2 N0_0 N 0.6223027901 0.7097922968 0.5052877825 N -0.5066723000 2 C9_0 C 0.6797664967 0.3822859230 0.4942962599 C3 -0.4854364000 2 C1_0 C 0.7012236732 0.0243604264 0.7029357907 C4 -0.1639421000 3 C10_0 C 0.7012903631 0.1939240683 0.5454665272 C3 -0.1193350000 2 C2_0 C 0.5909840968 0.8715210923 0.5398761864 C3 0.4659746000 2 H0_0 H 0.6277321831 0.7439393950 0.4395656815 H 0.3325750000 0 C0_0 C 0.6896870336 0.4328076067 0.4062204480 C2 0.5043514000 1 H1_0 H 0.6715366690 -0.0496283854 0.7387744990 H 0.0677642000 0 H2_0 H 0.7229505102 0.1211400521 0.7506866229 H 0.0677642000 0 H3_0 H 0.7208564928 -0.1318521323 0.6764903800 H 0.0677642000 0 H8_0 H 0.7264858370 0.0644447515 0.5193512220 H 0.1201610000 0 C3_0 C 0.5714510106 1.0646799804 0.4870825209 C3 -0.3694294000 2 C7_0 C 0.5762748622 0.8622319924 0.6277652780 C3 -0.1393062000 2 N2_0 N 0.6977749169 0.4830689646 0.3335538654 N -0.4826460000 1 N1_0 N 0.5828700971 1.0977937310 0.3967907466 N 0.6580224000 2 C4_0 C 0.5396893427 1.2333544061 0.5223509325 C3 -0.0094750000 2 C6_0 C 0.5450711548 1.0309012972 0.6609169278 C3 -0.1201610000 2 H7_0 H 0.5897648799 0.7223376862 0.6718367336 H 0.1201610000 0 O0_0 O 0.6096593843 0.9441667108 0.3602205204 O1 -0.3770620000 2 O1_0 O 0.5659621839 1.2757990584 0.3555748329 O1 -0.3770620000 2 C5_0 C 0.5262328946 1.2190478905 0.6085404027 C3 -0.1201610000 2 H4_0 H 0.5263673325 1.3742454799 0.4785402423 H 0.1201610000 0 H6_0 H 0.5359773816 1.0151497350 0.7295435170 H 0.1201610000 0 H5_0 H 0.5016697496 1.3518386570 0.6351729801 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2127 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.4287368866 _cell_length_b 8.1682545957 _cell_length_c 13.7407403576 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.5336038951 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0590744864 0.3383198311 -0.3991790213 S2 -0.0456008000 3 C8_0 C 0.0363109200 0.1363128668 -0.3882723109 C3 0.4517458000 2 C11_0 C 0.1354500098 0.2872868406 -0.4123105672 C3 0.0995224000 2 N0_0 N -0.0220120349 0.0781698905 -0.3755506199 N -0.5066723000 2 C9_0 C 0.0868669421 0.0326975986 -0.3944876782 C3 -0.4854364000 2 C1_0 C 0.1832222993 0.4162842530 -0.4254192209 C4 -0.1639421000 3 C10_0 C 0.1426923035 0.1212606706 -0.4085110238 C3 -0.1193350000 2 C2_0 C -0.0769875354 0.1561935162 -0.3618563836 C3 0.4659746000 2 H0_0 H -0.0274369438 -0.0480507604 -0.3738494898 H 0.3325750000 0 C0_0 C 0.0824014959 -0.1390341092 -0.3873569733 C2 0.5043514000 1 H1_0 H 0.1884654427 0.4738328777 -0.4988455341 H 0.0677642000 0 H2_0 H 0.2266223299 0.3611641642 -0.4169678748 H 0.0677642000 0 H3_0 H 0.1720357976 0.5147400451 -0.3707071047 H 0.0677642000 0 H8_0 H 0.1867383187 0.0622311812 -0.4149868973 H 0.1201610000 0 C3_0 C -0.1320022153 0.0621890243 -0.3486842481 C3 -0.3694294000 2 C7_0 C -0.0833341714 0.3283792614 -0.3591218420 C3 -0.1393062000 2 N2_0 N 0.0785768225 -0.2818535344 -0.3817556411 N -0.4826460000 1 N1_0 N -0.1323888944 -0.1132085265 -0.3473114497 N 0.6580224000 2 C4_0 C -0.1887928705 0.1401767572 -0.3349674306 C3 -0.0094750000 2 C6_0 C -0.1396300571 0.4026522779 -0.3455805703 C3 -0.1201610000 2 H7_0 H -0.0435314341 0.4065480376 -0.3673972002 H 0.1201610000 0 O0_0 O -0.0826478050 -0.1906009677 -0.3620103352 O1 -0.3770620000 2 O1_0 O -0.1819845013 -0.1876818554 -0.3313812704 O1 -0.3770620000 2 C5_0 C -0.1929730752 0.3086919758 -0.3339142598 C3 -0.1201610000 2 H4_0 H -0.2290731281 0.0636368209 -0.3246434266 H 0.1201610000 0 H6_0 H -0.1419145276 0.5360184691 -0.3434997122 H 0.1201610000 0 H5_0 H -0.2373931296 0.3667918646 -0.3217277348 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2128 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 38.0378626635 _cell_length_b 4.8636957329 _cell_length_c 6.5859316439 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1546727624 1.0234217406 0.9350920276 S2 -0.0456008000 3 C8_0 C 0.1431750076 1.2530502576 0.7460137848 C3 0.4517458000 2 C11_0 C 0.1922101894 0.9162589919 0.8060786488 C3 0.0995224000 2 N0_0 N 0.1147781430 1.4260863986 0.7431741232 N -0.5066723000 2 C9_0 C 0.1678281977 1.2440179494 0.5874274936 C3 -0.4854364000 2 C1_0 C 0.2168360338 0.7108971041 0.8960086026 C4 -0.1639421000 3 C10_0 C 0.1952508331 1.0502247724 0.6243526254 C3 -0.1193350000 2 C2_0 C 0.0881933277 1.4726804490 0.8792179496 C3 0.4659746000 2 H0_0 H 0.1126434119 1.5559195753 0.6187033905 H 0.3325750000 0 C0_0 C 0.1660984544 1.4185269360 0.4172102745 C2 0.5043514000 1 H1_0 H 0.2036549216 0.5173444307 0.9355303481 H 0.0677642000 0 H2_0 H 0.2290989730 0.7884193235 1.0360637716 H 0.0677642000 0 H3_0 H 0.2377284755 0.6669838965 0.7855098145 H 0.0677642000 0 H8_0 H 0.2164907095 1.0120531159 0.5176231025 H 0.1201610000 0 C3_0 C 0.0621831328 1.6791330251 0.8371582482 C3 -0.3694294000 2 C7_0 C 0.0843770615 1.3253847790 1.0627138317 C3 -0.1393062000 2 N2_0 N 0.1646784763 1.5689317827 0.2784888400 N -0.4826460000 1 N1_0 N 0.0630139473 1.8464628503 0.6584622443 N 0.6580224000 2 C4_0 C 0.0345439206 1.7291883012 0.9740390063 C3 -0.0094750000 2 C6_0 C 0.0569159412 1.3772603023 1.1950035843 C3 -0.1201610000 2 H7_0 H 0.1031915672 1.1664704066 1.1033001951 H 0.1201610000 0 O0_0 O 0.0877430874 1.8172077504 0.5309821745 O1 -0.3770620000 2 O1_0 O 0.0394381917 2.0217129393 0.6313026409 O1 -0.3770620000 2 C5_0 C 0.0317439505 1.5805639188 1.1516763410 C3 -0.1201610000 2 H4_0 H 0.0156275395 1.8888009091 0.9366156670 H 0.1201610000 0 H6_0 H 0.0550363305 1.2565506414 1.3341399264 H 0.1201610000 0 H5_0 H 0.0103026307 1.6229692865 1.2565456803 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2129 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3848419958 _cell_length_b 14.0362093020 _cell_length_c 20.7596183336 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.3496234286 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5400624992 0.8841075787 -0.3897385743 S2 -0.0456008000 3 C8_0 C -0.3493318417 0.8910524999 -0.4385848772 C3 0.4517458000 2 C11_0 C -0.4648174141 0.8977044267 -0.3177644842 C3 0.0995224000 2 N0_0 N -0.3115764618 0.8773008797 -0.5049770674 N -0.5066723000 2 C9_0 C -0.2321029193 0.9066675895 -0.3993945528 C3 -0.4854364000 2 C1_0 C -0.5772213533 0.8985389506 -0.2529543596 C4 -0.1639421000 3 C10_0 C -0.2999856684 0.9085959259 -0.3310869567 C3 -0.1193350000 2 C2_0 C -0.4077383866 0.8596872193 -0.5502915183 C3 0.4659746000 2 H0_0 H -0.1895788656 0.8743450976 -0.5257610227 H 0.3325750000 0 C0_0 C -0.0651291542 0.9185044602 -0.4241229376 C2 0.5043514000 1 H1_0 H -0.6182522463 0.9712538233 -0.2384480033 H 0.0677642000 0 H2_0 H -0.5152878511 0.8705354075 -0.2148425602 H 0.0677642000 0 H3_0 H -0.6850796203 0.8542088134 -0.2530900920 H 0.0677642000 0 H8_0 H -0.2268421121 0.9163353203 -0.2933541070 H 0.1201610000 0 C3_0 C -0.3372902876 0.8302556209 -0.6156067661 C3 -0.3694294000 2 C7_0 C -0.5781663267 0.8695114480 -0.5360950368 C3 -0.1393062000 2 N2_0 N 0.0739124884 0.9298486153 -0.4432514900 N -0.4826460000 1 N1_0 N -0.1666301201 0.8142654650 -0.6362244466 N 0.6580224000 2 C4_0 C -0.4353683104 0.8143535317 -0.6626720972 C3 -0.0094750000 2 C6_0 C -0.6725296566 0.8526135835 -0.5829847376 C3 -0.1201610000 2 H7_0 H -0.6401087384 0.8939954867 -0.4882795746 H 0.1201610000 0 O0_0 O -0.0708654630 0.8352289613 -0.5976839439 O1 -0.3770620000 2 O1_0 O -0.1149081813 0.7799328378 -0.6915982493 O1 -0.3770620000 2 C5_0 C -0.6016632481 0.8255292756 -0.6469980752 C3 -0.1201610000 2 H4_0 H -0.3766090103 0.7937504614 -0.7117853452 H 0.1201610000 0 H6_0 H -0.8034133579 0.8618229139 -0.5696099028 H 0.1201610000 0 H5_0 H -0.6765430456 0.8137198551 -0.6838957260 H 0.1201610000 0 O1_1 O -0.4702389538 0.6497860914 -0.4180640665 O1 -0.3770620000 2 N1_1 N -0.3753719579 0.6528440317 -0.3771720122 N 0.6580224000 2 O0_1 O -0.4283178730 0.6474263627 -0.3168587306 O1 -0.3770620000 2 C3_1 C -0.2046007893 0.6627274118 -0.4005624281 C3 -0.3694294000 2 C2_1 C -0.1315915243 0.6475364041 -0.4679400757 C3 0.4659746000 2 C4_1 C -0.1091403807 0.6866677693 -0.3539440284 C3 -0.0094750000 2 N0_1 N -0.2265593008 0.6257816248 -0.5129085116 N -0.5066723000 2 C7_1 C 0.0390330578 0.6541989214 -0.4839406165 C3 -0.1393062000 2 C5_1 C 0.0572501549 0.6944402384 -0.3718298352 C3 -0.1201610000 2 H4_1 H -0.1696621594 0.6996069345 -0.3037461624 H 0.1201610000 0 C8_1 C -0.1903354695 0.5895381181 -0.5751851817 C3 0.4517458000 2 H0_1 H -0.3484906549 0.6272836871 -0.4917256622 H 0.3325750000 0 C6_1 C 0.1309033413 0.6766913063 -0.4371657330 C3 -0.1201610000 2 H7_1 H 0.1027374707 0.6415633150 -0.5337274324 H 0.1201610000 0 H5_1 H 0.1303520988 0.7132961028 -0.3354844650 H 0.1201610000 0 S0_1 S -0.0010773386 0.5749578648 -0.6237820732 S2 -0.0456008000 3 C9_1 C -0.3110921661 0.5575398275 -0.6086938648 C3 -0.4854364000 2 H6_1 H 0.2622931609 0.6803076123 -0.4518406366 H 0.1201610000 0 C11_1 C -0.0810598934 0.5252559684 -0.6877598087 C3 0.0995224000 2 C0_1 C -0.4777924920 0.5657457681 -0.5827077756 C2 0.5043514000 1 C10_1 C -0.2464261863 0.5194132139 -0.6717827171 C3 -0.1193350000 2 C1_1 C 0.0266739905 0.4962242534 -0.7501273460 C4 -0.1639421000 3 N2_1 N -0.6164503755 0.5752630764 -0.5617154457 N -0.4826460000 1 H8_1 H -0.3220255055 0.4864128036 -0.7028367817 H 0.1201610000 0 H1_1 H 0.1340058121 0.4570127575 -0.7414321133 H 0.0677642000 0 H2_1 H -0.0401916819 0.4492159227 -0.7779978638 H 0.0677642000 0 H3_1 H 0.0695019163 0.5580332527 -0.7812554101 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2130 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.6956005601 _cell_length_b 12.2918798549 _cell_length_c 6.5999773055 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8613153390 0.8395604349 0.9100087153 S2 -0.0456008000 3 C8_0 C -0.9476929864 0.9261616373 0.9098576830 C3 0.4517458000 2 C11_0 C -0.9248507669 0.7235443696 0.9092135604 C3 0.0995224000 2 N0_0 N -0.9476522673 1.0376100785 0.9097130592 N -0.5066723000 2 C9_0 C -1.0237806700 0.8656957680 0.9093210882 C3 -0.4854364000 2 C1_0 C -0.8851979693 0.6134352074 0.9110439919 C4 -0.1639421000 3 C10_0 C -1.0093112121 0.7509589169 0.9088885422 C3 -0.1193350000 2 C2_0 C -0.8838341687 1.1135285566 0.9099273048 C3 0.4659746000 2 H0_0 H -1.0069569460 1.0753289941 0.9092097502 H 0.3325750000 0 C0_0 C -1.1040209743 0.9168873829 0.9093774495 C2 0.5043514000 1 H1_0 H -0.8404791070 0.6022033547 0.7847548817 H 0.0677642000 0 H2_0 H -0.9353619168 0.5515759517 0.8999623099 H 0.0677642000 0 H3_0 H -0.8489732803 0.5991422998 1.0510524975 H 0.0677642000 0 H8_0 H -1.0604575623 0.6911749471 0.9084723663 H 0.1201610000 0 C3_0 C -0.9047756660 1.2272455399 0.9091482040 C3 -0.3694294000 2 C7_0 C -0.7964145833 1.0864208735 0.9110393149 C3 -0.1393062000 2 N2_0 N -1.1692087304 0.9634167700 0.9095894775 N -0.4826460000 1 N1_0 N -0.9909833055 1.2660168675 0.9081947884 N 0.6580224000 2 C4_0 C -0.8401980354 1.3065540315 0.9093978375 C3 -0.0094750000 2 C6_0 C -0.7340171161 1.1658443831 0.9114452617 C3 -0.1201610000 2 H7_0 H -0.7775018197 1.0013771312 0.9118909060 H 0.1201610000 0 O0_0 O -1.0516803341 1.1978189112 0.9086682287 O1 -0.3770620000 2 O1_0 O -1.0053395224 1.3658413572 0.9069664967 O1 -0.3770620000 2 C5_0 C -0.7554227265 1.2769464879 0.9105311494 C3 -0.1201610000 2 H4_0 H -0.8590759766 1.3916108491 0.9087995781 H 0.1201610000 0 H6_0 H -0.6669781905 1.1423619070 0.9126366576 H 0.1201610000 0 H5_0 H -0.7061543486 1.3390997354 0.9107736092 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2131 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.8198591550 _cell_length_b 7.9243688096 _cell_length_c 12.6089186294 _cell_angle_alpha 73.0338623616 _cell_angle_beta 83.7847323789 _cell_angle_gamma 65.8331134337 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1102284560 0.7027162369 0.9979281267 S2 -0.0456008000 3 C8_0 C 0.2740686048 0.5823455843 1.1148290838 C3 0.4517458000 2 C11_0 C 0.2617599574 0.8355768825 0.9369205656 C3 0.0995224000 2 N0_0 N 0.2400975221 0.4334998903 1.1918234462 N -0.5066723000 2 C9_0 C 0.4364343477 0.6495016934 1.1082866088 C3 -0.4854364000 2 C1_0 C 0.2139439337 0.9671649699 0.8223873455 C4 -0.1639421000 3 C10_0 C 0.4258050321 0.7938663752 1.0066494916 C3 -0.1193350000 2 C2_0 C 0.2514082726 0.3859690043 1.3053805814 C3 0.4659746000 2 H0_0 H 0.2027460877 0.3394377774 1.1646419136 H 0.3325750000 0 C0_0 C 0.6057361995 0.5700402126 1.1863858373 C2 0.5043514000 1 H1_0 H 0.0450340923 1.0686190716 0.8110779656 H 0.0677642000 0 H2_0 H 0.2469011552 0.8859774530 0.7604447766 H 0.0677642000 0 H3_0 H 0.3160388386 1.0487283317 0.8051395078 H 0.0677642000 0 H8_0 H 0.5434367983 0.8581790073 0.9846932575 H 0.1201610000 0 C3_0 C 0.2371872177 0.2107811957 1.3714526885 C3 -0.3694294000 2 C7_0 C 0.2680776074 0.5093371082 1.3616823367 C3 -0.1393062000 2 N2_0 N 0.7485502093 0.5022762055 1.2500824719 N -0.4826460000 1 N1_0 N 0.2132736504 0.0768240351 1.3237339129 N 0.6580224000 2 C4_0 C 0.2444697043 0.1636621867 1.4880266130 C3 -0.0094750000 2 C6_0 C 0.2754338687 0.4602090435 1.4762086125 C3 -0.1201610000 2 H7_0 H 0.2683152578 0.6482556656 1.3146982770 H 0.1201610000 0 O0_0 O 0.1973345583 -0.0713375279 1.3855775171 O1 -0.3770620000 2 O1_0 O 0.2108880469 0.1098039082 1.2187719235 O1 -0.3770620000 2 C5_0 C 0.2664165462 0.2857362479 1.5402358538 C3 -0.1201610000 2 H4_0 H 0.2297455525 0.0303069024 1.5343379849 H 0.1201610000 0 H6_0 H 0.2834453924 0.5606225713 1.5172780365 H 0.1201610000 0 H5_0 H 0.2704770098 0.2515086169 1.6301858303 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2132 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.6314431116 _cell_length_b 12.3223330430 _cell_length_c 15.7234503250 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2462557525 0.4094403589 0.6384225311 S2 -0.0456008000 3 C8_0 C 0.2516616207 0.3230932004 0.5521804727 C3 0.4517458000 2 C11_0 C 0.2460802048 0.5252160683 0.5750382567 C3 0.0995224000 2 N0_0 N 0.2533126240 0.2119372764 0.5521906707 N -0.5066723000 2 C9_0 C 0.2529426772 0.3834804374 0.4762500616 C3 -0.4854364000 2 C1_0 C 0.2387950003 0.6349920299 0.6146776045 C4 -0.1639421000 3 C10_0 C 0.2500018074 0.4979348560 0.4907251101 C3 -0.1193350000 2 C2_0 C 0.2550622386 0.1361774765 0.6158820784 C3 0.4659746000 2 H0_0 H 0.2516841900 0.1744302957 0.4929646838 H 0.3325750000 0 C0_0 C 0.2559588032 0.3325338688 0.3961019831 C2 0.5043514000 1 H1_0 H 0.0950490004 0.6487147528 0.6477948607 H 0.0677642000 0 H2_0 H 0.2548743956 0.6968474555 0.5649506669 H 0.0677642000 0 H3_0 H 0.3587916649 0.6464650628 0.6619645588 H 0.0677642000 0 H8_0 H 0.2507398435 0.5575654966 0.4396835398 H 0.1201610000 0 C3_0 C 0.2524372691 0.0227315295 0.5950383858 C3 -0.3694294000 2 C7_0 C 0.2599470794 0.1632050472 0.7031320410 C3 -0.1393062000 2 N2_0 N 0.2578840961 0.2864193975 0.3308987143 N -0.4826460000 1 N1_0 N 0.2496012992 -0.0160175276 0.5090239461 N 0.6580224000 2 C4_0 C 0.2529045490 -0.0563597604 0.6595343568 C3 -0.0094750000 2 C6_0 C 0.2609016836 0.0839856994 0.7654718942 C3 -0.1201610000 2 H7_0 H 0.2638907610 0.2480330543 0.7219819906 H 0.1201610000 0 O0_0 O 0.2493976273 0.0519253715 0.4484022408 O1 -0.3770620000 2 O1_0 O 0.2474781397 -0.1155138821 0.4948141224 O1 -0.3770620000 2 C5_0 C 0.2567222699 -0.0268196486 0.7441431430 C3 -0.1201610000 2 H4_0 H 0.2501633366 -0.1411866322 0.6406781002 H 0.1201610000 0 H6_0 H 0.2650585940 0.1074187417 0.8323698145 H 0.1201610000 0 H5_0 H 0.2565461936 -0.0887726346 0.7933599322 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2133 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5736362880 _cell_length_b 7.2762535258 _cell_length_c 16.1804382955 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.0561622155 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.7113936370 0.4636471144 0.7216764141 S2 -0.0456008000 3 C8_0 C -1.6293691409 0.3896589063 0.7815620281 C3 0.4517458000 2 C11_0 C -1.8617127824 0.4669251995 0.8222137561 C3 0.0995224000 2 N0_0 N -1.4958211653 0.3738182167 0.7441292140 N -0.5066723000 2 C9_0 C -1.7171401058 0.3666423621 0.8765387083 C3 -0.4854364000 2 C1_0 C -1.9810265274 0.5320034976 0.8177031806 C4 -0.1639421000 3 C10_0 C -1.8487113193 0.4099494795 0.8980712164 C3 -0.1193350000 2 C2_0 C -1.4042552311 0.3502364675 0.6521541057 C3 0.4659746000 2 H0_0 H -1.4538793077 0.3985254814 0.7870452665 H 0.3325750000 0 C0_0 C -1.6767004886 0.3142824343 0.9429208263 C2 0.5043514000 1 H1_0 H -1.9911647541 0.4722668423 0.7591126024 H 0.0677642000 0 H2_0 H -1.9799838994 0.6824816894 0.8102216296 H 0.0677642000 0 H3_0 H -2.0690916610 0.4965053711 0.8824296190 H 0.0677642000 0 H8_0 H -1.9302209303 0.3956415224 0.9679765091 H 0.1201610000 0 C3_0 C -1.2684307447 0.3843888531 0.6216265089 C3 -0.3694294000 2 C7_0 C -1.4395058496 0.2902232351 0.5840660739 C3 -0.1393062000 2 N2_0 N -1.6416282398 0.2732403164 0.9975153937 N -0.4826460000 1 N1_0 N -1.2193946923 0.4365411558 0.6848092481 N 0.6580224000 2 C4_0 C -1.1766451222 0.3680533994 0.5265648074 C3 -0.0094750000 2 C6_0 C -1.3474343254 0.2727902996 0.4911644360 C3 -0.1201610000 2 H7_0 H -1.5404304745 0.2537413635 0.6041226568 H 0.1201610000 0 O0_0 O -1.2973459817 0.4454555765 0.7717290447 O1 -0.3770620000 2 O1_0 O -1.1004452532 0.4707662597 0.6530958385 O1 -0.3770620000 2 C5_0 C -1.2153342470 0.3152684269 0.4613723700 C3 -0.1201610000 2 H4_0 H -1.0747532371 0.3982224465 0.5057140304 H 0.1201610000 0 H6_0 H -1.3791019722 0.2238232030 0.4414055351 H 0.1201610000 0 H5_0 H -1.1432883531 0.3053342691 0.3879297297 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2134 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.8303985153 _cell_length_b 10.7080343478 _cell_length_c 22.9715313268 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.3605182723 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1571823680 0.2364412347 -0.6305717615 S2 -0.0456008000 3 C8_0 C 0.0898528878 0.3510201103 -0.6378829106 C3 0.4517458000 2 C11_0 C -0.1580606654 0.2496759052 -0.5551777849 C3 0.0995224000 2 N0_0 N 0.2058181041 0.3917505267 -0.6882167935 N -0.5066723000 2 C9_0 C 0.1669481317 0.3985227670 -0.5827835020 C3 -0.4854364000 2 C1_0 C -0.3400751123 0.1662343772 -0.5205700800 C4 -0.1639421000 3 C10_0 C 0.0247178235 0.3396096769 -0.5364295608 C3 -0.1193350000 2 C2_0 C 0.1537105540 0.3639153961 -0.7456178524 C3 0.4659746000 2 H0_0 H 0.3650069547 0.4564967171 -0.6839226429 H 0.3325750000 0 C0_0 C 0.3602435273 0.4963138146 -0.5761502288 C2 0.5043514000 1 H1_0 H -0.2358538140 0.0776559374 -0.5091805836 H 0.0677642000 0 H2_0 H -0.5325319586 0.1432229050 -0.5446860978 H 0.0677642000 0 H3_0 H -0.3971660558 0.2134154491 -0.4801303369 H 0.0677642000 0 H8_0 H 0.0628751866 0.3644579710 -0.4910264076 H 0.1201610000 0 C3_0 C 0.3128725651 0.4221866376 -0.7900720180 C3 -0.3694294000 2 C7_0 C -0.0537696982 0.2793373900 -0.7645803213 C3 -0.1393062000 2 N2_0 N 0.5187740109 0.5790252845 -0.5727963310 N -0.4826460000 1 N1_0 N 0.5259361796 0.5116788117 -0.7773286737 N 0.6580224000 2 C4_0 C 0.2655928645 0.3928232929 -0.8491420897 C3 -0.0094750000 2 C6_0 C -0.0988098477 0.2528834382 -0.8229065056 C3 -0.1201610000 2 H7_0 H -0.1826735292 0.2337481807 -0.7328398268 H 0.1201610000 0 O0_0 O 0.5824380016 0.5398615593 -0.7245963600 O1 -0.3770620000 2 O1_0 O 0.6527848860 0.5609855764 -0.8179874773 O1 -0.3770620000 2 C5_0 C 0.0625155589 0.3087719500 -0.8657794034 C3 -0.1201610000 2 H4_0 H 0.3966335839 0.4378601314 -0.8807385973 H 0.1201610000 0 H6_0 H -0.2635593222 0.1881867451 -0.8354549820 H 0.1201610000 0 H5_0 H 0.0300593311 0.2851123263 -0.9114603183 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2135 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 16.9526965594 _cell_length_b 7.9496071406 _cell_length_c 17.9470533770 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9204937536 0.0573797829 0.6377403608 S2 -0.0456008000 3 C8_0 C -0.8350627061 0.1287034719 0.5958893053 C3 0.4517458000 2 C11_0 C -0.9813214162 0.1680784156 0.5771087345 C3 0.0995224000 2 N0_0 N -0.7588176625 0.0952950533 0.6167277898 N -0.5066723000 2 C9_0 C -0.8543073610 0.2322094815 0.5351266425 C3 -0.4854364000 2 C1_0 C -1.0685511565 0.1643306200 0.5862079668 C4 -0.1639421000 3 C10_0 C -0.9374081007 0.2530427644 0.5254398497 C3 -0.1193350000 2 C2_0 C -0.7271038351 0.0157230587 0.6772505281 C3 0.4659746000 2 H0_0 H -0.7149017422 0.1416525483 0.5821230982 H 0.3325750000 0 C0_0 C -0.7979731561 0.3134631578 0.4899823498 C2 0.5043514000 1 H1_0 H -1.0862711931 0.1974683283 0.6432641068 H 0.0677642000 0 H2_0 H -1.0939714623 0.0403882989 0.5738768552 H 0.0677642000 0 H3_0 H -1.0952189989 0.2546825298 0.5477248059 H 0.0677642000 0 H8_0 H -0.9633526300 0.3294316471 0.4814419159 H 0.1201610000 0 C3_0 C -0.6429466127 0.0081501976 0.6867425609 C3 -0.3694294000 2 C7_0 C -0.7731395915 -0.0611000285 0.7334782200 C3 -0.1393062000 2 N2_0 N -0.7525570218 0.3844754810 0.4521389399 N -0.4826460000 1 N1_0 N -0.5889045972 0.0880222517 0.6366466536 N 0.6580224000 2 C4_0 C -0.6095286421 -0.0800839386 0.7468893998 C3 -0.0094750000 2 C6_0 C -0.7389568791 -0.1449459268 0.7927976352 C3 -0.1201610000 2 H7_0 H -0.8370895247 -0.0535786400 0.7306778297 H 0.1201610000 0 O0_0 O -0.6155255722 0.1589393424 0.5784770407 O1 -0.3770620000 2 O1_0 O -0.5168048250 0.0877244468 0.6508922076 O1 -0.3770620000 2 C5_0 C -0.6565609164 -0.1580622953 0.7992071961 C3 -0.1201610000 2 H4_0 H -0.5455243880 -0.0858527192 0.7500259213 H 0.1201610000 0 H6_0 H -0.7762727790 -0.2027054985 0.8351065412 H 0.1201610000 0 H5_0 H -0.6300517483 -0.2286528353 0.8447182760 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2136 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.0074678007 _cell_length_b 7.9360009967 _cell_length_c 13.9988951101 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.5130418508 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3399599998 0.4771763412 0.6916987690 S2 -0.0456008000 3 C8_0 C -0.2909212373 0.6276501395 0.6180843205 C3 0.4517458000 2 C11_0 C -0.4941556038 0.5306504587 0.6561056961 C3 0.0995224000 2 N0_0 N -0.1662688779 0.6434982022 0.6162759881 N -0.5066723000 2 C9_0 C -0.3923200569 0.7159039879 0.5670354051 C3 -0.4854364000 2 C1_0 C -0.5911221187 0.4455949581 0.7004593523 C4 -0.1639421000 3 C10_0 C -0.5070992279 0.6603900851 0.5903798256 C3 -0.1193350000 2 C2_0 C -0.0981152124 0.7890017115 0.6224466068 C3 0.4659746000 2 H0_0 H -0.1139074021 0.5372204115 0.6126938884 H 0.3325750000 0 C0_0 C -0.3833553250 0.8385382596 0.4956307809 C2 0.5043514000 1 H1_0 H -0.5856476849 0.4871478440 0.7761500160 H 0.0677642000 0 H2_0 H -0.5811582796 0.3079130246 0.7013606983 H 0.0677642000 0 H3_0 H -0.6824796618 0.4778589255 0.6586226913 H 0.0677642000 0 H8_0 H -0.5957806992 0.7161270306 0.5592642776 H 0.1201610000 0 C3_0 C 0.0267873916 0.7888078285 0.6069567902 C3 -0.3694294000 2 C7_0 C -0.1469706496 0.9459370201 0.6444325498 C3 -0.1393062000 2 N2_0 N -0.3768423902 0.9386749288 0.4353727897 N -0.4826460000 1 N1_0 N 0.0871873953 0.6376647476 0.5860057159 N 0.6580224000 2 C4_0 C 0.0954997620 0.9388420046 0.6107668256 C3 -0.0094750000 2 C6_0 C -0.0774114686 1.0917253717 0.6495202206 C3 -0.1201610000 2 H7_0 H -0.2406877697 0.9501581736 0.6588577948 H 0.1201610000 0 O0_0 O 0.0419168649 0.4969538068 0.6037733099 O1 -0.3770620000 2 O1_0 O 0.1836740962 0.6468920050 0.5512694920 O1 -0.3770620000 2 C5_0 C 0.0445710573 1.0899177534 0.6323795441 C3 -0.1201610000 2 H4_0 H 0.1894453845 0.9326205656 0.5966848220 H 0.1201610000 0 H6_0 H -0.1185887531 1.2098241658 0.6675270568 H 0.1201610000 0 H5_0 H 0.0978594754 1.2059663326 0.6356043303 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2137 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.9905743636 _cell_length_b 16.4890392411 _cell_length_c 6.5673592184 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.4941432832 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2018132211 0.5866761157 0.6962229526 S2 -0.0456008000 3 C8_0 C -0.2273644748 0.6854008481 0.7251832032 C3 0.4517458000 2 C11_0 C -0.1266220174 0.6158353988 0.6147642809 C3 0.0995224000 2 N0_0 N -0.2857826786 0.7127865166 0.7893065272 N -0.5066723000 2 C9_0 C -0.1782068557 0.7393003111 0.6723128056 C3 -0.4854364000 2 C1_0 C -0.0777003032 0.5536836693 0.5603549489 C4 -0.1639421000 3 C10_0 C -0.1215058837 0.6985885666 0.6101004324 C3 -0.1193350000 2 C2_0 C -0.3400979248 0.6735884387 0.8448934657 C3 0.4659746000 2 H0_0 H -0.2917046260 0.7752854254 0.7974436340 H 0.3325750000 0 C0_0 C -0.1862986901 0.8239970355 0.6817707692 C2 0.5043514000 1 H1_0 H -0.0506016305 0.5618793728 0.3964164025 H 0.0677642000 0 H2_0 H -0.0954330712 0.4916280176 0.5774977624 H 0.0677642000 0 H3_0 H -0.0472766442 0.5605370503 0.6628494082 H 0.0677642000 0 H8_0 H -0.0784176153 0.7300093430 0.5627983953 H 0.1201610000 0 C3_0 C -0.3950137411 0.7196856297 0.9040999078 C3 -0.3694294000 2 C7_0 C -0.3457150690 0.5882334812 0.8480492755 C3 -0.1393062000 2 N2_0 N -0.1948549615 0.8941207891 0.6916398200 N -0.4826460000 1 N1_0 N -0.3962491457 0.8068049893 0.9067638560 N 0.6580224000 2 C4_0 C -0.4512686876 0.6804517762 0.9632540154 C3 -0.0094750000 2 C6_0 C -0.4015681663 0.5511162595 0.9064620316 C3 -0.1201610000 2 H7_0 H -0.3061085858 0.5494128924 0.8050475308 H 0.1201610000 0 O0_0 O -0.3469922084 0.8458321070 0.8575962352 O1 -0.3770620000 2 O1_0 O -0.4459252403 0.8424314043 0.9570963120 O1 -0.3770620000 2 C5_0 C -0.4550263715 0.5969566250 0.9650667338 C3 -0.1201610000 2 H4_0 H -0.4912699641 0.7184370636 1.0078184762 H 0.1201610000 0 H6_0 H -0.4026919149 0.4850323391 0.9061950856 H 0.1201610000 0 H5_0 H -0.4990426781 0.5677991100 1.0122288960 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2138 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5828740631 _cell_length_b 9.3494941563 _cell_length_c 12.0591584133 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.2501161625 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1655429708 0.4229266721 0.6987514865 S2 -0.0456008000 3 C8_0 C -0.1928282604 0.3632722106 0.8426309943 C3 0.4517458000 2 C11_0 C -0.1151093573 0.5897259955 0.7240893311 C3 0.0995224000 2 N0_0 N -0.2384106599 0.2274134480 0.8822627083 N -0.5066723000 2 C9_0 C -0.1630174193 0.4704352777 0.9075653054 C3 -0.4854364000 2 C1_0 C -0.0739967554 0.7012242764 0.6275957294 C4 -0.1639421000 3 C10_0 C -0.1201751674 0.5991144657 0.8393465058 C3 -0.1193350000 2 C2_0 C -0.3450542660 0.1998768822 0.9849859299 C3 0.4659746000 2 H0_0 H -0.1949483590 0.1397090436 0.8315718286 H 0.3325750000 0 C0_0 C -0.1692793940 0.4473512904 1.0256314258 C2 0.5043514000 1 H1_0 H -0.0668918957 0.8044468285 0.6675342748 H 0.0677642000 0 H2_0 H -0.1415961570 0.7133578147 0.5853648248 H 0.0677642000 0 H3_0 H 0.0183701195 0.6757248547 0.5553778203 H 0.0677642000 0 H8_0 H -0.0951846048 0.6954296782 0.8750410263 H 0.1201610000 0 C3_0 C -0.3748980772 0.0608943211 1.0378101346 C3 -0.3694294000 2 C7_0 C -0.4324063733 0.3102658267 1.0422129054 C3 -0.1393062000 2 N2_0 N -0.1735157225 0.4244273577 1.1226404673 N -0.4826460000 1 N1_0 N -0.2925236041 -0.0591917998 0.9904124207 N 0.6580224000 2 C4_0 C -0.4867002644 0.0365505635 1.1411806790 C3 -0.0094750000 2 C6_0 C -0.5418222710 0.2842483153 1.1433034763 C3 -0.1201610000 2 H7_0 H -0.4125344273 0.4172401806 1.0034064103 H 0.1201610000 0 O0_0 O -0.1949870599 -0.0448167375 0.8939219350 O1 -0.3770620000 2 O1_0 O -0.3186407537 -0.1746462690 1.0472836833 O1 -0.3770620000 2 C5_0 C -0.5699958968 0.1466245626 1.1943350432 C3 -0.1201610000 2 H4_0 H -0.5055354844 -0.0717697562 1.1768335136 H 0.1201610000 0 H6_0 H -0.6079395692 0.3716272274 1.1831888619 H 0.1201610000 0 H5_0 H -0.6567722490 0.1261507622 1.2732233575 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2139 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.3387611752 _cell_length_b 7.7059796951 _cell_length_c 14.9047826932 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.6896880092 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6563906530 0.9708075606 0.4924037232 S2 -0.0456008000 3 C8_0 C -0.6082427043 1.0503038766 0.3673708856 C3 0.4517458000 2 C11_0 C -0.8195329213 1.0048983009 0.5446696700 C3 0.0995224000 2 N0_0 N -0.4773019913 1.0751127232 0.2943518147 N -0.5066723000 2 C9_0 C -0.7165040014 1.0969099629 0.3654442436 C3 -0.4854364000 2 C1_0 C -0.9207653996 0.9709897065 0.6599692919 C4 -0.1639421000 3 C10_0 C -0.8355364210 1.0694856712 0.4671377713 C3 -0.1193350000 2 C2_0 C -0.4026834437 1.0523118459 0.1854446933 C3 0.4659746000 2 H0_0 H -0.4221274031 1.1136069596 0.3234346728 H 0.3325750000 0 C0_0 C -0.7140398908 1.1821500337 0.2806390835 C2 0.5043514000 1 H1_0 H -0.9221063086 0.8348492302 0.6824113598 H 0.0677642000 0 H2_0 H -1.0160108060 1.0057945193 0.6758683942 H 0.0677642000 0 H3_0 H -0.9029826073 1.0503651527 0.7119464375 H 0.0677642000 0 H8_0 H -0.9294038134 1.1066036680 0.4827898140 H 0.1201610000 0 C3_0 C -0.2669708470 1.0927889174 0.1257963579 C3 -0.3694294000 2 C7_0 C -0.4522447842 0.9808099350 0.1278550394 C3 -0.1393062000 2 N2_0 N -0.7169851388 1.2557345675 0.2132181606 N -0.4826460000 1 N1_0 N -0.2053182776 1.1665823193 0.1751081472 N 0.6580224000 2 C4_0 C -0.1873712963 1.0580577551 0.0150625350 C3 -0.0094750000 2 C6_0 C -0.3720710737 0.9478471577 0.0189452716 C3 -0.1201610000 2 H7_0 H -0.5542292188 0.9454654415 0.1710470069 H 0.1201610000 0 O0_0 O -0.2727821685 1.2039074538 0.2744255830 O1 -0.3770620000 2 O1_0 O -0.0862287094 1.1945442606 0.1195511272 O1 -0.3770620000 2 C5_0 C -0.2388911233 0.9861803480 -0.0384238330 C3 -0.1201610000 2 H4_0 H -0.0846008752 1.0875405273 -0.0261781867 H 0.1201610000 0 H6_0 H -0.4119043062 0.8875717534 -0.0230600690 H 0.1201610000 0 H5_0 H -0.1773657249 0.9568407646 -0.1236779285 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2140 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.7747587672 _cell_length_b 4.4192813230 _cell_length_c 22.4103779796 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.5062856631 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8672137325 0.2349245644 0.6961674600 S2 -0.0456008000 3 C8_0 C -0.7823763206 0.0065167751 0.7065618244 C3 0.4517458000 2 C11_0 C -0.7641140484 0.2864241853 0.6017994499 C3 0.0995224000 2 N0_0 N -0.8278760795 -0.1246393732 0.7746837411 N -0.5066723000 2 C9_0 C -0.6764564249 -0.0252125977 0.6385340918 C3 -0.4854364000 2 C1_0 C -0.7865435543 0.4683686207 0.5558594081 C4 -0.1639421000 3 C10_0 C -0.6675693185 0.1386359078 0.5800498247 C3 -0.1193350000 2 C2_0 C -0.7754514906 -0.1928338413 0.8071789698 C3 0.4659746000 2 H0_0 H -0.9085374947 -0.2109237624 0.8046320906 H 0.3325750000 0 C0_0 C -0.5904539463 -0.2170804646 0.6260634308 C2 0.5043514000 1 H1_0 H -0.8126258234 0.7009353050 0.5764936991 H 0.0677642000 0 H2_0 H -0.8542802208 0.3683607551 0.5554270898 H 0.0677642000 0 H3_0 H -0.7095724278 0.4785567213 0.4987126676 H 0.0677642000 0 H8_0 H -0.5917563407 0.1434120619 0.5231636865 H 0.1201610000 0 C3_0 C -0.8260873249 -0.3964922565 0.8686963466 C3 -0.3694294000 2 C7_0 C -0.6722477626 -0.0589708880 0.7832780041 C3 -0.1393062000 2 N2_0 N -0.5180672284 -0.3778382520 0.6136778359 N -0.4826460000 1 N1_0 N -0.9303496254 -0.5493248996 0.8974141163 N 0.6580224000 2 C4_0 C -0.7737773470 -0.4610651574 0.9029292396 C3 -0.0094750000 2 C6_0 C -0.6222669806 -0.1247445482 0.8179336732 C3 -0.1201610000 2 H7_0 H -0.6337727830 0.1055148930 0.7383065321 H 0.1201610000 0 O0_0 O -0.9876085009 -0.4714206798 0.8744733231 O1 -0.3770620000 2 O1_0 O -0.9619611983 -0.7566081443 0.9432101265 O1 -0.3770620000 2 C5_0 C -0.6722156594 -0.3283514591 0.8777438063 C3 -0.1201610000 2 H4_0 H -0.8159260094 -0.6181328409 0.9493611854 H 0.1201610000 0 H6_0 H -0.5443107060 -0.0108521032 0.7997554348 H 0.1201610000 0 H5_0 H -0.6313646779 -0.3789962400 0.9040266686 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2141 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 44.4263833530 _cell_length_b 14.7654966694 _cell_length_c 7.4354801212 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0981687441 -0.4532969601 0.6315390493 S2 -0.0456008000 3 C8_0 C -0.1116502039 -0.5461581159 0.5166529562 C3 0.4517458000 2 C11_0 C -0.0608842512 -0.4806658978 0.5874454667 C3 0.0995224000 2 N0_0 N -0.1412252904 -0.5687714412 0.4906442785 N -0.5066723000 2 C9_0 C -0.0875872989 -0.5980057761 0.4496010335 C3 -0.4854364000 2 C1_0 C -0.0362383239 -0.4231940796 0.6620687874 C4 -0.1639421000 3 C10_0 C -0.0589670958 -0.5589026092 0.4893549805 C3 -0.1193350000 2 C2_0 C -0.1674310881 -0.5258928280 0.5370745532 C3 0.4659746000 2 H0_0 H -0.1455198298 -0.6276683780 0.4189291368 H 0.3325750000 0 C0_0 C -0.0916339817 -0.6820384472 0.3635379010 C2 0.5043514000 1 H1_0 H -0.0429988347 -0.3518447210 0.6718636064 H 0.0677642000 0 H2_0 H -0.0163010186 -0.4272240560 0.5753004883 H 0.0677642000 0 H3_0 H -0.0297414052 -0.4460838989 0.7975265237 H 0.0677642000 0 H8_0 H -0.0377861430 -0.5888781116 0.4462366105 H 0.1201610000 0 C3_0 C -0.1959160537 -0.5659186194 0.4919781010 C3 -0.3694294000 2 C7_0 C -0.1683776991 -0.4421670923 0.6291789041 C3 -0.1393062000 2 N2_0 N -0.0951622827 -0.7534264057 0.2980015588 N -0.4826460000 1 N1_0 N -0.1983693912 -0.6512006773 0.4013650442 N 0.6580224000 2 C4_0 C -0.2230964190 -0.5228596997 0.5384957235 C3 -0.0094750000 2 C6_0 C -0.1953328183 -0.4010273058 0.6740391327 C3 -0.1201610000 2 H7_0 H -0.1476182612 -0.4083085977 0.6671163382 H 0.1201610000 0 O0_0 O -0.1747042988 -0.6920318597 0.3508564856 O1 -0.3770620000 2 O1_0 O -0.2238399132 -0.6843770781 0.3732110460 O1 -0.3770620000 2 C5_0 C -0.2230115912 -0.4412876064 0.6290620974 C3 -0.1201610000 2 H4_0 H -0.2439763386 -0.5563405774 0.5008310839 H 0.1201610000 0 H6_0 H -0.1948021704 -0.3363209804 0.7447229343 H 0.1201610000 0 H5_0 H -0.2440235581 -0.4082660074 0.6660692391 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2142 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 4.8323017057 _cell_length_b 15.1145650881 _cell_length_c 32.5880461422 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8424341133 0.8223824547 0.4133604296 S2 -0.0456008000 3 C8_0 C 1.0300025176 0.9153836819 0.4000822495 C3 0.4517458000 2 C11_0 C 0.6768982203 0.8751885572 0.4538706078 C3 0.0995224000 2 N0_0 N 1.2156007961 0.9248184973 0.3685444005 N -0.5066723000 2 C9_0 C 0.9642015421 0.9851821471 0.4268740185 C3 -0.4854364000 2 C1_0 C 0.4722893794 0.8262114633 0.4797036831 C4 -0.1639421000 3 C10_0 C 0.7642532178 0.9610660261 0.4570570938 C3 -0.1193350000 2 C2_0 C 1.3401095156 0.8646455749 0.3429808801 C3 0.4659746000 2 H0_0 H 1.2975480035 0.9875870797 0.3640939911 H 0.3325750000 0 C0_0 C 1.0929778656 1.0685659642 0.4249433291 C2 0.5043514000 1 H1_0 H 0.2690314514 0.8589297294 0.4788388386 H 0.0677642000 0 H2_0 H 0.5397793743 0.8236710808 0.5119098921 H 0.0677642000 0 H3_0 H 0.4418566586 0.7584875975 0.4685795832 H 0.0677642000 0 H8_0 H 0.6914017069 1.0070868274 0.4802727845 H 0.1201610000 0 C3_0 C 1.5511573118 0.8929424702 0.3149272027 C3 -0.3694294000 2 C7_0 C 1.2762133037 0.7735102820 0.3432706850 C3 -0.1393062000 2 N2_0 N 1.2050358450 1.1372670544 0.4237670325 N -0.4826460000 1 N1_0 N 1.6408126762 0.9835091385 0.3115851614 N 0.6580224000 2 C4_0 C 1.6904926318 0.8312393346 0.2901656481 C3 -0.0094750000 2 C6_0 C 1.4164577468 0.7139138988 0.3186001320 C3 -0.1201610000 2 H7_0 H 1.1197086165 0.7479305545 0.3640541721 H 0.1201610000 0 O0_0 O 1.5310858397 1.0415210629 0.3346195165 O1 -0.3770620000 2 O1_0 O 1.8260831279 1.0031186647 0.2867350450 O1 -0.3770620000 2 C5_0 C 1.6265617783 0.7422098888 0.2919719251 C3 -0.1201610000 2 H4_0 H 1.8515570113 0.8559817895 0.2699174817 H 0.1201610000 0 H6_0 H 1.3626582579 0.6440157324 0.3201783263 H 0.1201610000 0 H5_0 H 1.7388416561 0.6944332260 0.2733302713 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2143 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.4602789138 _cell_length_b 5.4384274077 _cell_length_c 30.1904402539 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.8101756783 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0598027163 0.1024243072 0.8913748159 S2 -0.0456008000 3 C8_0 C -0.2671906119 0.2255758820 0.8964208844 C3 0.4517458000 2 C11_0 C -0.0554102672 -0.1124582072 0.9342902720 C3 0.0995224000 2 N0_0 N -0.3656925154 0.4134820020 0.8714427749 N -0.5066723000 2 C9_0 C -0.3290420713 0.1031946657 0.9309580428 C3 -0.4854364000 2 C1_0 C 0.1015005565 -0.2877212312 0.9475418353 C4 -0.1639421000 3 C10_0 C -0.2077187531 -0.0891347472 0.9518252422 C3 -0.1193350000 2 C2_0 C -0.3287514893 0.5663664217 0.8389509395 C3 0.4659746000 2 H0_0 H -0.4904697208 0.4580076258 0.8789200651 H 0.3325750000 0 C0_0 C -0.4899037169 0.1735685555 0.9444133796 C2 0.5043514000 1 H1_0 H 0.1223940121 -0.3961007167 0.9185660782 H 0.0677642000 0 H2_0 H 0.0753385430 -0.4155418883 0.9733584747 H 0.0677642000 0 H3_0 H 0.2320546626 -0.1917109953 0.9617661153 H 0.0677642000 0 H8_0 H -0.2338556775 -0.2013813850 0.9794980553 H 0.1201610000 0 C3_0 C -0.4513379018 0.7665397392 0.8216299441 C3 -0.3694294000 2 C7_0 C -0.1711526110 0.5412552014 0.8207785981 C3 -0.1393062000 2 N2_0 N -0.6220863824 0.2360842680 0.9558917424 N -0.4826460000 1 N1_0 N -0.6164220873 0.8151865160 0.8366898206 N 0.6580224000 2 C4_0 C -0.4131873824 0.9284343112 0.7888025939 C3 -0.0094750000 2 C6_0 C -0.1373294592 0.7020502712 0.7883028922 C3 -0.1201610000 2 H7_0 H -0.0734117607 0.3933038581 0.8325561396 H 0.1201610000 0 O0_0 O -0.6654088156 0.6650420739 0.8637356661 O1 -0.3770620000 2 O1_0 O -0.7095344108 1.0022608416 0.8225566179 O1 -0.3770620000 2 C5_0 C -0.2580634255 0.8977582276 0.7720035163 C3 -0.1201610000 2 H4_0 H -0.5102093868 1.0773979854 0.7771951662 H 0.1201610000 0 H6_0 H -0.0142130796 0.6764301902 0.7754118133 H 0.1201610000 0 H5_0 H -0.2309211398 1.0234047074 0.7463261573 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2144 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.0696103064 _cell_length_b 7.0663910037 _cell_length_c 15.2867614003 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.5411263016 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6373918050 0.0934012275 0.6876044680 S2 -0.0456008000 3 C8_0 C -0.7213133321 0.2114152186 0.5924877619 C3 0.4517458000 2 C11_0 C -0.5085301423 0.1564906660 0.6655885691 C3 0.0995224000 2 N0_0 N -0.8392458377 0.2253998530 0.5641611347 N -0.5066723000 2 C9_0 C -0.6498907251 0.2930130808 0.5444952839 C3 -0.4854364000 2 C1_0 C -0.3947700201 0.0973499162 0.7281518844 C4 -0.1639421000 3 C10_0 C -0.5296969411 0.2607298238 0.5871973636 C3 -0.1193350000 2 C2_0 C -0.9229517367 0.1665093942 0.6027147433 C3 0.4659746000 2 H0_0 H -0.8757158240 0.2906775101 0.5018083961 H 0.3325750000 0 C0_0 C -0.6927410300 0.3962946665 0.4631217439 C2 0.5043514000 1 H1_0 H -0.3258406811 0.1811012791 0.7132209890 H 0.0677642000 0 H2_0 H -0.3772714642 -0.0535256469 0.7200194444 H 0.0677642000 0 H3_0 H -0.3893718778 0.1199518625 0.8003097597 H 0.0677642000 0 H8_0 H -0.4612016771 0.3162379645 0.5611568056 H 0.1201610000 0 C3_0 C -1.0429759896 0.1891247386 0.5543124854 C3 -0.3694294000 2 C7_0 C -0.8974752933 0.0809219109 0.6895372490 C3 -0.1393062000 2 N2_0 N -0.7267137663 0.4822317050 0.3951508366 N -0.4826460000 1 N1_0 N -1.0813253851 0.2800220292 0.4667952661 N 0.6580224000 2 C4_0 C -1.1295589742 0.1211659897 0.5913034925 C3 -0.0094750000 2 C6_0 C -0.9840510242 0.0166826835 0.7249586254 C3 -0.1201610000 2 H7_0 H -0.8087477330 0.0655529455 0.7316903411 H 0.1201610000 0 O0_0 O -1.0069482349 0.3446599213 0.4303778603 O1 -0.3770620000 2 O1_0 O -1.1867917466 0.2939640998 0.4280919839 O1 -0.3770620000 2 C5_0 C -1.1009347997 0.0335182753 0.6754933699 C3 -0.1201610000 2 H4_0 H -1.2189437715 0.1421227835 0.5516242321 H 0.1201610000 0 H6_0 H -0.9595261044 -0.0458524645 0.7928095981 H 0.1201610000 0 H5_0 H -1.1680344270 -0.0195028622 0.7037877583 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2145 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.7522784015 _cell_length_b 4.6340604367 _cell_length_c 38.4402501710 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.5031793316 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7457291248 0.4205584919 0.5887013283 S2 -0.0456008000 3 C8_0 C -0.5481536130 0.6466096975 0.6003525346 C3 0.4517458000 2 C11_0 C -0.6467155450 0.3156259062 0.5501767521 C3 0.0995224000 2 N0_0 N -0.5223255078 0.8162107965 0.6295160994 N -0.5066723000 2 C9_0 C -0.4090635828 0.6374107635 0.5750666185 C3 -0.4854364000 2 C1_0 C -0.7578262628 0.1161740005 0.5251872635 C4 -0.1639421000 3 C10_0 C -0.4676287830 0.4472463483 0.5469263574 C3 -0.1193350000 2 C2_0 C -0.6378852823 0.8638933628 0.6566957122 C3 0.4659746000 2 H0_0 H -0.3945365012 0.9415096042 0.6319771950 H 0.3325750000 0 C0_0 C -0.2375139890 0.8108856692 0.5770062718 C2 0.5043514000 1 H1_0 H -0.7914549633 -0.0907129711 0.5373495455 H 0.0677642000 0 H2_0 H -0.6693363293 0.0746664536 0.5029720523 H 0.0677642000 0 H3_0 H -0.9006502674 0.2092077488 0.5150258353 H 0.0677642000 0 H8_0 H -0.3785096026 0.4115475140 0.5249600470 H 0.1201610000 0 C3_0 C -0.5737782543 1.0650855656 0.6837001582 C3 -0.3694294000 2 C7_0 C -0.8204810445 0.7223771869 0.6601621222 C3 -0.1393062000 2 N2_0 N -0.0981060339 0.9622456226 0.5787270192 N -0.4826460000 1 N1_0 N -0.3975468017 1.2362272118 0.6824828249 N 0.6580224000 2 C4_0 C -0.6854075103 1.1074795934 0.7126383572 C3 -0.0094750000 2 C6_0 C -0.9294603127 0.7698464909 0.6886622972 C3 -0.1201610000 2 H7_0 H -0.8789819358 0.5712918506 0.6403121934 H 0.1201610000 0 O0_0 O -0.3566068042 1.4187681397 0.7058305749 O1 -0.3770620000 2 O1_0 O -0.2871527837 1.2029343241 0.6575480610 O1 -0.3770620000 2 C5_0 C -0.8614799638 0.9608510982 0.7153378205 C3 -0.1201610000 2 H4_0 H -0.6286181457 1.2592006443 0.7325618105 H 0.1201610000 0 H6_0 H -1.0688296221 0.6533721155 0.6902325087 H 0.1201610000 0 H5_0 H -0.9462928135 0.9943228956 0.7379390050 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2146 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 7.6936584541 _cell_length_b 19.4802651949 _cell_length_c 8.1910738045 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2039780226 0.4591488293 0.8523007627 S2 -0.0456008000 3 C8_0 C -0.1803265278 0.4393079253 0.6483484648 C3 0.4517458000 2 C11_0 C -0.2898134325 0.5398739817 0.8103740131 C3 0.0995224000 2 N0_0 N -0.1088828824 0.3808637798 0.5831856453 N -0.5066723000 2 C9_0 C -0.2426427652 0.4933620261 0.5508177946 C3 -0.4854364000 2 C1_0 C -0.3382008448 0.5874235072 0.9454025990 C4 -0.1639421000 3 C10_0 C -0.3027684426 0.5501743702 0.6454149091 C3 -0.1193350000 2 C2_0 C -0.0509502628 0.3214702507 0.6540023854 C3 0.4659746000 2 H0_0 H -0.0934391394 0.3797787781 0.4576097181 H 0.3325750000 0 C0_0 C -0.2484813815 0.4878758173 0.3794171344 C2 0.5043514000 1 H1_0 H -0.4388099642 0.5651969115 1.0245479311 H 0.0677642000 0 H2_0 H -0.3875489174 0.6353003723 0.8925497988 H 0.0677642000 0 H3_0 H -0.2267929339 0.5994776413 1.0243774259 H 0.0677642000 0 H8_0 H -0.3549708909 0.5970871917 0.5925196178 H 0.1201610000 0 C3_0 C 0.0037702858 0.2649022937 0.5540465696 C3 -0.3694294000 2 C7_0 C -0.0425017760 0.3115185158 0.8247446340 C3 -0.1393062000 2 N2_0 N -0.2535325478 0.4792972762 0.2378943752 N -0.4826460000 1 N1_0 N 0.0064787007 0.2678726406 0.3792139199 N 0.6580224000 2 C4_0 C 0.0595856774 0.2030213254 0.6252365594 C3 -0.0094750000 2 C6_0 C 0.0178153937 0.2509095824 0.8921482914 C3 -0.1201610000 2 H7_0 H -0.0815459079 0.3524505636 0.9070522809 H 0.1201610000 0 O0_0 O -0.0212333519 0.3245579263 0.3080420505 O1 -0.3770620000 2 O1_0 O 0.0376981751 0.2142808219 0.3000672395 O1 -0.3770620000 2 C5_0 C 0.0692338404 0.1957990495 0.7924217885 C3 -0.1201610000 2 H4_0 H 0.0981071076 0.1617651690 0.5436515493 H 0.1201610000 0 H6_0 H 0.0251907188 0.2466047680 1.0247196296 H 0.1201610000 0 H5_0 H 0.1178932818 0.1481498341 0.8446212877 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2147 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 5.9881916409 _cell_length_b 36.2007181794 _cell_length_c 5.5414758729 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9678832289 0.4131778244 0.9464991635 S2 -0.0456008000 3 C8_0 C 0.7858747287 0.4009534630 1.1750454424 C3 0.4517458000 2 C11_0 C 0.8125040090 0.4519346907 0.8679567536 C3 0.0995224000 2 N0_0 N 0.8078235871 0.3720350798 1.3324778727 N -0.5066723000 2 C9_0 C 0.6081288716 0.4262518289 1.1863569773 C3 -0.4854364000 2 C1_0 C 0.8877166315 0.4770162587 0.6707134600 C4 -0.1639421000 3 C10_0 C 0.6270181298 0.4549478680 1.0103832734 C3 -0.1193350000 2 C2_0 C 0.9658301331 0.3448753132 1.3528012884 C3 0.4659746000 2 H0_0 H 0.6898417776 0.3700417962 1.4689537296 H 0.3325750000 0 C0_0 C 0.4379269790 0.4242638300 1.3610370019 C2 0.5043514000 1 H1_0 H 0.8489577796 0.4657718447 0.4913789948 H 0.0677642000 0 H2_0 H 1.0685264498 0.4816829062 0.6755987459 H 0.0677642000 0 H3_0 H 0.8047333649 0.5038747854 0.6901259630 H 0.0677642000 0 H8_0 H 0.5060403441 0.4771824607 0.9918949757 H 0.1201610000 0 C3_0 C 0.9531266773 0.3184845531 1.5458676903 C3 -0.3694294000 2 C7_0 C 1.1453679619 0.3407562123 1.1894172933 C3 -0.1393062000 2 N2_0 N 0.2983202345 0.4228205122 1.5089083570 N -0.4826460000 1 N1_0 N 0.7742821445 0.3181230505 1.7178624473 N 0.6580224000 2 C4_0 C 1.1177213612 0.2910543236 1.5733497108 C3 -0.0094750000 2 C6_0 C 1.3027368645 0.3131130882 1.2162006058 C3 -0.1201610000 2 H7_0 H 1.1623515605 0.3593948733 1.0367356310 H 0.1201610000 0 O0_0 O 0.6292295725 0.3436858816 1.7138949869 O1 -0.3770620000 2 O1_0 O 0.7639930973 0.2926171462 1.8692232021 O1 -0.3770620000 2 C5_0 C 1.2911849716 0.2882291110 1.4103651362 C3 -0.1201610000 2 H4_0 H 1.1039958682 0.2723142474 1.7262202456 H 0.1201610000 0 H6_0 H 1.4375477059 0.3109492349 1.0846303137 H 0.1201610000 0 H5_0 H 1.4172936050 0.2668360731 1.4316509649 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2148 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.9543842361 _cell_length_b 9.8873219662 _cell_length_c 14.7410204703 _cell_angle_alpha 90.0000000000 _cell_angle_beta 55.2298830506 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3522408233 0.1587059548 0.5828661571 S2 -0.0456008000 3 C8_0 C -1.1506722011 0.1353637258 0.4731485209 C3 0.4517458000 2 C11_0 C -1.3203021511 0.3260056001 0.6022046116 C3 0.0995224000 2 N0_0 N -1.0808996603 0.0179762468 0.4149892310 N -0.5066723000 2 C9_0 C -1.0622064739 0.2556405756 0.4521577787 C3 -0.4854364000 2 C1_0 C -1.4542251400 0.4117270043 0.6906704735 C4 -0.1639421000 3 C10_0 C -1.1609131624 0.3615997579 0.5267799869 C3 -0.1193350000 2 C2_0 C -1.1461880344 -0.1063976452 0.4205630413 C3 0.4659746000 2 H0_0 H -0.9557502861 0.0189657318 0.3557619836 H 0.3325750000 0 C0_0 C -0.8952311564 0.2735985871 0.3675197169 C2 0.5043514000 1 H1_0 H -1.5501463567 0.4316895076 0.6771967088 H 0.0677642000 0 H2_0 H -1.4027256645 0.5086225755 0.6931159212 H 0.0677642000 0 H3_0 H -1.5143788834 0.3630409260 0.7717706918 H 0.0677642000 0 H8_0 H -1.1150466718 0.4622205155 0.5240644074 H 0.1201610000 0 C3_0 C -1.0424574442 -0.2161475188 0.3527589274 C3 -0.3694294000 2 C7_0 C -1.3150297256 -0.1352163433 0.4921889503 C3 -0.1393062000 2 N2_0 N -0.7572848250 0.2945875775 0.2980769699 N -0.4826460000 1 N1_0 N -0.8698878551 -0.2010073913 0.2722010648 N 0.6580224000 2 C4_0 C -1.1075398919 -0.3455114883 0.3620149815 C3 -0.0094750000 2 C6_0 C -1.3767100064 -0.2633916253 0.4998368892 C3 -0.1201610000 2 H7_0 H -1.4004993965 -0.0553410431 0.5428644793 H 0.1201610000 0 O0_0 O -0.7873774629 -0.2992115203 0.2136933676 O1 -0.3770620000 2 O1_0 O -0.8042763570 -0.0867049800 0.2613233653 O1 -0.3770620000 2 C5_0 C -1.2727678296 -0.3701364175 0.4349829282 C3 -0.1201610000 2 H4_0 H -1.0226171139 -0.4248678601 0.3096290488 H 0.1201610000 0 H6_0 H -1.5079272135 -0.2795867368 0.5580872700 H 0.1201610000 0 H5_0 H -1.3205253765 -0.4711362178 0.4408691503 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2149 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 7.2229570974 _cell_length_b 16.4865459153 _cell_length_c 20.1830084030 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9269692582 0.4468933002 0.7142183526 S2 -0.0456008000 3 C8_0 C 0.9554553913 0.3438978129 0.7011762695 C3 0.4517458000 2 C11_0 C 0.9500997415 0.4373088359 0.7995952333 C3 0.0995224000 2 N0_0 N 0.9659668091 0.3049957013 0.6410795468 N -0.5066723000 2 C9_0 C 0.9823024231 0.3040247946 0.7618079239 C3 -0.4854364000 2 C1_0 C 0.9330072167 0.5088794109 0.8440805877 C4 -0.1639421000 3 C10_0 C 0.9800680220 0.3582572515 0.8168949401 C3 -0.1193350000 2 C2_0 C 0.9340289577 0.3318117219 0.5779415670 C3 0.4659746000 2 H0_0 H 1.0199505364 0.2467379701 0.6409191718 H 0.3325750000 0 C0_0 C 1.0096595613 0.2196500805 0.7673081733 C2 0.5043514000 1 H1_0 H 0.9727678115 0.4916123518 0.8946096180 H 0.0677642000 0 H2_0 H 0.7905682155 0.5324032842 0.8454897930 H 0.0677642000 0 H3_0 H 1.0203996372 0.5594139834 0.8277731296 H 0.0677642000 0 H8_0 H 1.0007679679 0.3395236931 0.8680352883 H 0.1201610000 0 C3_0 C 0.9827397488 0.2825018010 0.5219817074 C3 -0.3694294000 2 C7_0 C 0.8515008481 0.4076922686 0.5639740571 C3 -0.1393062000 2 N2_0 N 1.0316197435 0.1494953858 0.7724475000 N -0.4826460000 1 N1_0 N 1.0583351679 0.2027414454 0.5287649713 N 0.6580224000 2 C4_0 C 0.9601811018 0.3121008308 0.4571518680 C3 -0.0094750000 2 C6_0 C 0.8264700385 0.4346638582 0.4996897280 C3 -0.1201610000 2 H7_0 H 0.8034950084 0.4454931945 0.6045896320 H 0.1201610000 0 O0_0 O 1.0942512795 0.1618576267 0.4783925688 O1 -0.3770620000 2 O1_0 O 1.0885479865 0.1747043105 0.5864037067 O1 -0.3770620000 2 C5_0 C 0.8846287754 0.3875941418 0.4454848094 C3 -0.1201610000 2 H4_0 H 1.0059733863 0.2740365805 0.4164557555 H 0.1201610000 0 H6_0 H 0.7619902788 0.4937251114 0.4917339351 H 0.1201610000 0 H5_0 H 0.8705983419 0.4093444497 0.3948157450 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2150 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3595023978 _cell_length_b 20.8588746421 _cell_length_c 6.9642165448 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6927409718 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2000026420 0.1425842401 -0.5891524835 S2 -0.0456008000 3 C8_0 C -0.3762215033 0.1851456277 -0.6061821524 C3 0.4517458000 2 C11_0 C -0.2966405626 0.0692000641 -0.6060788623 C3 0.0995224000 2 N0_0 N -0.3936168639 0.2504686457 -0.6050451761 N -0.5066723000 2 C9_0 C -0.5066640334 0.1429046452 -0.6223443792 C3 -0.4854364000 2 C1_0 C -0.2017378763 0.0086976425 -0.6001771885 C4 -0.1639421000 3 C10_0 C -0.4583457536 0.0772375857 -0.6241425693 C3 -0.1193350000 2 C2_0 C -0.2842714368 0.2994467819 -0.5993071027 C3 0.4659746000 2 H0_0 H -0.5096587805 0.2681579494 -0.6120958243 H 0.3325750000 0 C0_0 C -0.6663606741 0.1644543381 -0.6337017210 C2 0.5043514000 1 H1_0 H -0.0860035277 0.0143421955 -0.6735362859 H 0.0677642000 0 H2_0 H -0.2675030585 -0.0299651497 -0.6716286551 H 0.0677642000 0 H3_0 H -0.1762418019 -0.0062603392 -0.4518318698 H 0.0677642000 0 H8_0 H -0.5409158328 0.0375580715 -0.6433929889 H 0.1201610000 0 C3_0 C -0.3386558780 0.3647790459 -0.5964137954 C3 -0.3694294000 2 C7_0 C -0.1171027265 0.2895469727 -0.5961905600 C3 -0.1393062000 2 N2_0 N -0.7980583265 0.1834424981 -0.6409582709 N -0.4826460000 1 N1_0 N -0.5045120610 0.3816618147 -0.6060202348 N 0.6580224000 2 C4_0 C -0.2292301002 0.4158369279 -0.5845180340 C3 -0.0094750000 2 C6_0 C -0.0112920725 0.3404474664 -0.5870763620 C3 -0.1201610000 2 H7_0 H -0.0665562574 0.2415340377 -0.6030775966 H 0.1201610000 0 O0_0 O -0.6087102176 0.3375828461 -0.6189336265 O1 -0.3770620000 2 O1_0 O -0.5440766199 0.4392311226 -0.6020417873 O1 -0.3770620000 2 C5_0 C -0.0667558854 0.4040040693 -0.5794838860 C3 -0.1201610000 2 H4_0 H -0.2780546365 0.4641781678 -0.5780035664 H 0.1201610000 0 H6_0 H 0.1166529813 0.3306795675 -0.5854481768 H 0.1201610000 0 H5_0 H 0.0182870390 0.4434135474 -0.5698094335 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2151 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9132155248 _cell_length_b 6.8502057566 _cell_length_c 16.2848745333 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.0195416074 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1151890857 0.1732807570 0.5889873260 S2 -0.0456008000 3 C8_0 C -0.0348170828 0.2336287490 0.5231216761 C3 0.4517458000 2 C11_0 C -0.2506955753 0.1644267568 0.5005469239 C3 0.0995224000 2 N0_0 N 0.0865170203 0.2632134075 0.5482157035 N -0.5066723000 2 C9_0 C -0.1124223254 0.2480351952 0.4347816769 C3 -0.4854364000 2 C1_0 C -0.3639983777 0.1167304992 0.5152454158 C4 -0.1639421000 3 C10_0 C -0.2345092947 0.2077674256 0.4234064611 C3 -0.1193350000 2 C2_0 C 0.1791463987 0.2450827455 0.6273722944 C3 0.4659746000 2 H0_0 H 0.1186619192 0.3000773426 0.4987255509 H 0.3325750000 0 C0_0 C -0.0701126111 0.2972876113 0.3669962626 C2 0.5043514000 1 H1_0 H -0.4318311381 0.0653519268 0.4535330701 H 0.0677642000 0 H2_0 H -0.4020098094 0.2447625570 0.5370820521 H 0.0677642000 0 H3_0 H -0.3500898384 0.0009930345 0.5646215524 H 0.0677642000 0 H8_0 H -0.3069927577 0.2092575875 0.3594953410 H 0.1201610000 0 C3_0 C 0.3003310366 0.2831523222 0.6330976231 C3 -0.3694294000 2 C7_0 C 0.1626295520 0.1887504566 0.7057375265 C3 -0.1393062000 2 N2_0 N -0.0312616193 0.3421500758 0.3130625379 N -0.4826460000 1 N1_0 N 0.3294245656 0.3442537096 0.5591694413 N 0.6580224000 2 C4_0 C 0.3973922807 0.2589028484 0.7131780611 C3 -0.0094750000 2 C6_0 C 0.2593609057 0.1641461661 0.7834430925 C3 -0.1201610000 2 H7_0 H 0.0731813601 0.1634594393 0.7071055023 H 0.1201610000 0 O0_0 O 0.4352638758 0.3887342965 0.5694758202 O1 -0.3770620000 2 O1_0 O 0.2466665056 0.3523112099 0.4837472214 O1 -0.3770620000 2 C5_0 C 0.3779091456 0.1978214041 0.7877671850 C3 -0.1201610000 2 H4_0 H 0.4872111088 0.2883104770 0.7132901781 H 0.1201610000 0 H6_0 H 0.2427811686 0.1190758554 0.8422710375 H 0.1201610000 0 H5_0 H 0.4530137709 0.1731378397 0.8490935912 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2152 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.0323642338 _cell_length_b 4.7146455934 _cell_length_c 26.6497215848 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.9953660180 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9450239004 0.3623100392 0.5602962649 S2 -0.0456008000 3 C8_0 C -1.0096329284 0.5681263723 0.6100009088 C3 0.4517458000 2 C11_0 C -0.9152933029 0.2329041906 0.6069248680 C3 0.0995224000 2 N0_0 N -1.0539204060 0.7330136251 0.5957638604 N -0.5066723000 2 C9_0 C -1.0074898044 0.5387720956 0.6614910733 C3 -0.4854364000 2 C1_0 C -0.8544149797 0.0310372689 0.5880577648 C4 -0.1639421000 3 C10_0 C -0.9541978002 0.3434997006 0.6592160967 C3 -0.1193350000 2 C2_0 C -1.1265732272 0.7366829379 0.6226317017 C3 0.4659746000 2 H0_0 H -1.0324966974 0.8521367828 0.5598810527 H 0.3325750000 0 C0_0 C -1.0503886569 0.6978083398 0.7093334340 C2 0.5043514000 1 H1_0 H -0.8034460385 0.1398582628 0.5652002264 H 0.0677642000 0 H2_0 H -0.8580644412 -0.1340564843 0.5603405704 H 0.0677642000 0 H3_0 H -0.8534779048 -0.0716613339 0.6246571625 H 0.0677642000 0 H8_0 H -0.9453848862 0.2875705818 0.6952665428 H 0.1201610000 0 C3_0 C -1.1680180989 0.9229008090 0.6063337516 C3 -0.3694294000 2 C7_0 C -1.1645086937 0.5501528043 0.6674887978 C3 -0.1393062000 2 N2_0 N -1.0854183074 0.8313139003 0.7489234173 N -0.4826460000 1 N1_0 N -1.1372806357 1.1133573942 0.5598656575 N 0.6580224000 2 C4_0 C -1.2422589626 0.9267729902 0.6355836905 C3 -0.0094750000 2 C6_0 C -1.2375790291 0.5537301520 0.6949267290 C3 -0.1201610000 2 H7_0 H -1.1350863375 0.3975033358 0.6797259487 H 0.1201610000 0 O0_0 O -1.0706260508 1.1173240958 0.5318437920 O1 -0.3770620000 2 O1_0 O -1.1764722449 1.2697673492 0.5479923816 O1 -0.3770620000 2 C5_0 C -1.2772160748 0.7464809504 0.6799080037 C3 -0.1201610000 2 H4_0 H -1.2706970562 1.0765171380 0.6218688469 H 0.1201610000 0 H6_0 H -1.2648967600 0.4029309247 0.7285565910 H 0.1201610000 0 H5_0 H -1.3345697662 0.7478194604 0.7024131904 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2153 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 16.6582517898 _cell_length_b 11.7908023997 _cell_length_c 15.5931283271 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.9746406281 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0892534330 0.4592361309 -0.3293512284 S2 -0.0456008000 3 C8_0 C 0.0331392796 0.4896678219 -0.3810404540 C3 0.4517458000 2 C11_0 C -0.0711745127 0.3134184696 -0.3303440988 C3 0.0995224000 2 N0_0 N 0.0731849042 0.5944661510 -0.3907009036 N -0.5066723000 2 C9_0 C 0.0860871311 0.3886790137 -0.4010907045 C3 -0.4854364000 2 C1_0 C -0.1557288435 0.2333262591 -0.2889575685 C4 -0.1639421000 3 C10_0 C 0.0254181709 0.2898634769 -0.3710433629 C3 -0.1193350000 2 C2_0 C 0.0408237147 0.7014639948 -0.3901507108 C3 0.4659746000 2 H0_0 H 0.1383380302 0.5969343911 -0.3963463445 H 0.3325750000 0 C0_0 C 0.1871502928 0.3876149577 -0.4413258138 C2 0.5043514000 1 H1_0 H -0.1315691029 0.1471830716 -0.2876983027 H 0.0677642000 0 H2_0 H -0.1844491134 0.2330075015 -0.3368848011 H 0.0677642000 0 H3_0 H -0.2177010947 0.2547184369 -0.2071118897 H 0.0677642000 0 H8_0 H 0.0547871152 0.2047315414 -0.3809159864 H 0.1201610000 0 C3_0 C 0.0896560511 0.7990164943 -0.3855944588 C3 -0.3694294000 2 C7_0 C -0.0396635472 0.7218500344 -0.3954407318 C3 -0.1393062000 2 N2_0 N 0.2708324145 0.3876236764 -0.4734744449 N -0.4826460000 1 N1_0 N 0.1721328207 0.7904649653 -0.3796527533 N 0.6580224000 2 C4_0 C 0.0584984387 0.9091068364 -0.3872019207 C3 -0.0094750000 2 C6_0 C -0.0692281360 0.8310548789 -0.3971214891 C3 -0.1201610000 2 H7_0 H -0.0767890376 0.6504774879 -0.4025808436 H 0.1201610000 0 O0_0 O 0.2080651289 0.6930461511 -0.3860389706 O1 -0.3770620000 2 O1_0 O 0.2075929170 0.8776426711 -0.3690917204 O1 -0.3770620000 2 C5_0 C -0.0204412886 0.9254647263 -0.3926440942 C3 -0.1201610000 2 H4_0 H 0.0999719896 0.9798530478 -0.3865362893 H 0.1201610000 0 H6_0 H -0.1295622259 0.8437991997 -0.4048657177 H 0.1201610000 0 H5_0 H -0.0435287883 1.0107715942 -0.3955793111 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2154 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 16.5022283436 _cell_length_b 21.9329594836 _cell_length_c 6.6126625233 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8365407865 0.4529914746 0.2259553195 S2 -0.0456008000 3 C8_0 C 0.9353773684 0.4782184209 0.2382538007 C3 0.4517458000 2 C11_0 C 0.8651428413 0.3773775983 0.1970939307 C3 0.0995224000 2 N0_0 N 0.9629495505 0.5367283561 0.2640757021 N -0.5066723000 2 C9_0 C 0.9888705251 0.4286271926 0.2194802974 C3 -0.4854364000 2 C1_0 C 0.8026656416 0.3285433329 0.1772695683 C4 -0.1639421000 3 C10_0 C 0.9477852380 0.3718579213 0.1967792484 C3 -0.1193350000 2 C2_0 C 0.9237984282 0.5912236695 0.2859408023 C3 0.4659746000 2 H0_0 H 1.0253769413 0.5425050205 0.2700235111 H 0.3325750000 0 C0_0 C 1.0736157341 0.4361386682 0.2224800574 C2 0.5043514000 1 H1_0 H 0.8073537002 0.2963570620 0.3040552336 H 0.0677642000 0 H2_0 H 0.8124618632 0.3025829506 0.0373602402 H 0.0677642000 0 H3_0 H 0.7408986048 0.3468917504 0.1748294597 H 0.0677642000 0 H8_0 H 0.9788437496 0.3283686898 0.1822443062 H 0.1201610000 0 C3_0 C 0.9697717340 0.6460472089 0.3159681355 C3 -0.3694294000 2 C7_0 C 0.8385192036 0.5970771838 0.2827661314 C3 -0.1393062000 2 N2_0 N 1.1438561205 0.4439217802 0.2249964810 N -0.4826460000 1 N1_0 N 1.0567771460 0.6475058593 0.3131384564 N 0.6580224000 2 C4_0 C 0.9305111765 0.7018531536 0.3516730647 C3 -0.0094750000 2 C6_0 C 0.8013542832 0.6526404431 0.3154873747 C3 -0.1201610000 2 H7_0 H 0.7998125153 0.5577771275 0.2564582997 H 0.1201610000 0 O0_0 O 1.0922528441 0.6975708888 0.3270481812 O1 -0.3770620000 2 O1_0 O 1.0958497804 0.5980798507 0.2953307991 O1 -0.3770620000 2 C5_0 C 0.8470775357 0.7055314637 0.3532934062 C3 -0.1201610000 2 H4_0 H 0.9683623316 0.7414818922 0.3798295953 H 0.1201610000 0 H6_0 H 0.7353319381 0.6538765993 0.3130958158 H 0.1201610000 0 H5_0 H 0.8179074560 0.7490200329 0.3843223501 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2155 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8944991144 _cell_length_b 35.2966049245 _cell_length_c 9.5295121070 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.0129539884 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5581373499 0.6445622777 0.9369053187 S2 -0.0456008000 3 C8_0 C 0.8632459271 0.6493620456 1.1274580782 C3 0.4517458000 2 C11_0 C 0.6667850324 0.6890250993 0.8886454283 C3 0.0995224000 2 N0_0 N 0.9147596143 0.6244321878 1.2453620165 N -0.5066723000 2 C9_0 C 1.0507551173 0.6842664092 1.1503625364 C3 -0.4854364000 2 C1_0 C 0.4838847265 0.7028429397 0.7276199465 C4 -0.1639421000 3 C10_0 C 0.9317571575 0.7065906562 1.0138785709 C3 -0.1193350000 2 C2_0 C 0.7653642043 0.5894374530 1.2459923322 C3 0.4659746000 2 H0_0 H 1.0775149570 0.6337455170 1.3556848740 H 0.3325750000 0 C0_0 C 1.3401126619 0.6947584947 1.2915229013 C2 0.5043514000 1 H1_0 H 0.1767909966 0.7046384527 0.6861693501 H 0.0677642000 0 H2_0 H 0.5413724613 0.6842321517 0.6475459087 H 0.0677642000 0 H3_0 H 0.5930267714 0.7310754412 0.7204031326 H 0.0677642000 0 H8_0 H 1.0402677128 0.7347205181 1.0089763335 H 0.1201610000 0 C3_0 C 0.8287417791 0.5705637255 1.3879620913 C3 -0.3694294000 2 C7_0 C 0.5425225767 0.5698079469 1.1094874963 C3 -0.1393062000 2 N2_0 N 1.5921243863 0.7026774021 1.4068901819 N -0.4826460000 1 N1_0 N 1.0541274243 0.5866005707 1.5359435811 N 0.6580224000 2 C4_0 C 0.6746285801 0.5345933940 1.3882995874 C3 -0.0094750000 2 C6_0 C 0.3951297811 0.5344001061 1.1132779456 C3 -0.1201610000 2 H7_0 H 0.4899963313 0.5821360590 0.9980474578 H 0.1201610000 0 O0_0 O 1.2234173293 0.6175808535 1.5417738511 O1 -0.3770620000 2 O1_0 O 1.0803393148 0.5695699889 1.6544585369 O1 -0.3770620000 2 C5_0 C 0.4602739328 0.5161725627 1.2528732927 C3 -0.1201610000 2 H4_0 H 0.7358585918 0.5217872290 1.4996697646 H 0.1201610000 0 H6_0 H 0.2293076532 0.5205769895 1.0043403630 H 0.1201610000 0 H5_0 H 0.3480190033 0.4880091782 1.2551341838 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2156 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 8.2533188303 _cell_length_b 21.2255987518 _cell_length_c 13.8710589794 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4922079799 0.9195655596 0.1695955591 S2 -0.0456008000 3 C8_0 C -0.6834201673 0.9491570817 0.1493357505 C3 0.4517458000 2 C11_0 C -0.5644796506 0.8457361685 0.2013070667 C3 0.0995224000 2 N0_0 N -0.7219944995 1.0086209723 0.1187539553 N -0.5066723000 2 C9_0 C -0.8004052225 0.9026609366 0.1680942327 C3 -0.4854364000 2 C1_0 C -0.4468193207 0.7943441913 0.2247951759 C4 -0.1639421000 3 C10_0 C -0.7302081790 0.8442586518 0.1974303799 C3 -0.1193350000 2 C2_0 C -0.6276367085 1.0595730558 0.0963697107 C3 0.4659746000 2 H0_0 H -0.8441093283 1.0188361255 0.1105163494 H 0.3325750000 0 C0_0 C -0.9677085774 0.9147788520 0.1612047361 C2 0.5043514000 1 H1_0 H -0.4320868253 0.7617321653 0.1636311875 H 0.0677642000 0 H2_0 H -0.4874391771 0.7670909911 0.2876502004 H 0.0677642000 0 H3_0 H -0.3263948603 0.8133988031 0.2415818835 H 0.0677642000 0 H8_0 H -0.8028155361 0.8031141787 0.2150265777 H 0.1201610000 0 C3_0 C -0.7017114492 1.1179320446 0.0677784089 C3 -0.3694294000 2 C7_0 C -0.4562795877 1.0585417648 0.0994000532 C3 -0.1393062000 2 N2_0 N -1.1058629558 0.9270349292 0.1561827887 N -0.4826460000 1 N1_0 N -0.8734423674 1.1252321961 0.0578641105 N 0.6580224000 2 C4_0 C -0.6062022533 1.1711005033 0.0474044064 C3 -0.0094750000 2 C6_0 C -0.3645269685 1.1113567970 0.0783456824 C3 -0.1201610000 2 H7_0 H -0.3923374041 1.0155437129 0.1186083714 H 0.1201610000 0 O0_0 O -0.9305359299 1.1765686141 0.0298583395 O1 -0.3770620000 2 O1_0 O -0.9653712308 1.0792456256 0.0779935991 O1 -0.3770620000 2 C5_0 C -0.4393839276 1.1685093319 0.0531849202 C3 -0.1201610000 2 H4_0 H -0.6666490918 1.2143946742 0.0264793676 H 0.1201610000 0 H6_0 H -0.2328019006 1.1078605278 0.0811915567 H 0.1201610000 0 H5_0 H -0.3675589021 1.2101754352 0.0366602784 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2157 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 12.5058139021 _cell_length_b 3.9465964555 _cell_length_c 24.2640307893 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.9352318935 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6508228418 0.4164396892 0.7588310150 S2 -0.0456008000 3 C8_0 C -0.7271038444 0.2231233281 0.6986392024 C3 0.4517458000 2 C11_0 C -0.7546507536 0.3767780821 0.7953081770 C3 0.0995224000 2 N0_0 N -0.6746786824 0.1606720473 0.6553576270 N -0.5066723000 2 C9_0 C -0.8310295508 0.1349185888 0.7065310332 C3 -0.4854364000 2 C1_0 C -0.7406655027 0.4927836448 0.8548695469 C4 -0.1639421000 3 C10_0 C -0.8445588166 0.2269047667 0.7617626561 C3 -0.1193350000 2 C2_0 C -0.7169303254 0.1266216375 0.5982261277 C3 0.4659746000 2 H0_0 H -0.5920818975 0.1008208597 0.6658103278 H 0.3325750000 0 C0_0 C -0.9127614313 -0.0448249700 0.6681401428 C2 0.5043514000 1 H1_0 H -0.7167756340 0.7603599499 0.8596743678 H 0.0677642000 0 H2_0 H -0.6755264252 0.3510899949 0.8835656866 H 0.0677642000 0 H3_0 H -0.8183974332 0.4611054929 0.8680961716 H 0.0677642000 0 H8_0 H -0.9183377491 0.1734590305 0.7768195453 H 0.1201610000 0 C3_0 C -0.6528722120 -0.0280583973 0.5630213514 C3 -0.3694294000 2 C7_0 C -0.8221425603 0.2460982978 0.5715553333 C3 -0.1393062000 2 N2_0 N -0.9830131521 -0.1951941955 0.6379141986 N -0.4826460000 1 N1_0 N -0.5448080800 -0.1589716903 0.5853154945 N 0.6580224000 2 C4_0 C -0.6946926011 -0.0654758926 0.5045732782 C3 -0.0094750000 2 C6_0 C -0.8615577294 0.2067214217 0.5139090505 C3 -0.1201610000 2 H7_0 H -0.8714497773 0.3776690158 0.5965396783 H 0.1201610000 0 O0_0 O -0.4980589139 -0.0982103409 0.6366005225 O1 -0.3770620000 2 O1_0 O -0.4990288357 -0.3299824289 0.5543246947 O1 -0.3770620000 2 C5_0 C -0.7987599050 0.0486301125 0.4799627793 C3 -0.1201610000 2 H4_0 H -0.6424116429 -0.1870099815 0.4801356403 H 0.1201610000 0 H6_0 H -0.9427743320 0.3027256258 0.4941368137 H 0.1201610000 0 H5_0 H -0.8322669746 0.0214846360 0.4347611118 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2158 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.4805745227 _cell_length_b 15.4117270892 _cell_length_c 8.5896491799 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.3353337499 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8914047117 0.1378552519 -0.6693606814 S2 -0.0456008000 3 C8_0 C -0.8385467109 0.2441325058 -0.6824416017 C3 0.4517458000 2 C11_0 C -1.0380215399 0.1669991387 -0.5955630368 C3 0.0995224000 2 N0_0 N -0.7245569776 0.2736779671 -0.7367424834 N -0.5066723000 2 C9_0 C -0.9331839770 0.3005096855 -0.6311248410 C3 -0.4854364000 2 C1_0 C -1.1310487145 0.0979507520 -0.5530173328 C4 -0.1639421000 3 C10_0 C -1.0457643517 0.2553626066 -0.5830341284 C3 -0.1193350000 2 C2_0 C -0.6188612508 0.2318406040 -0.7889118137 C3 0.4659746000 2 H0_0 H -0.7124528582 0.3404947662 -0.7405838572 H 0.3325750000 0 C0_0 C -0.9125359183 0.3911494906 -0.6278329957 C2 0.5043514000 1 H1_0 H -1.2342182218 0.1253310663 -0.5413538963 H 0.0677642000 0 H2_0 H -1.0751603470 0.0668331126 -0.4368079377 H 0.0677642000 0 H3_0 H -1.1588754735 0.0471240190 -0.6462463972 H 0.0677642000 0 H8_0 H -1.1284730271 0.2886274950 -0.5394028817 H 0.1201610000 0 C3_0 C -0.5066260935 0.2808287567 -0.8321993233 C3 -0.3694294000 2 C7_0 C -0.6115990076 0.1407090331 -0.8020584391 C3 -0.1393062000 2 N2_0 N -0.8885905639 0.4657998260 -0.6270178681 N -0.4826460000 1 N1_0 N -0.4977873385 0.3736126855 -0.8201180342 N 0.6580224000 2 C4_0 C -0.3973233112 0.2391567923 -0.8864744392 C3 -0.0094750000 2 C6_0 C -0.5046596436 0.1012831230 -0.8587079928 C3 -0.1201610000 2 H7_0 H -0.6914110036 0.0993918126 -0.7688145139 H 0.1201610000 0 O0_0 O -0.6027725070 0.4149573079 -0.7895296268 O1 -0.3770620000 2 O1_0 O -0.3879845908 0.4117405552 -0.8388578445 O1 -0.3770620000 2 C5_0 C -0.3963401989 0.1500097033 -0.9021406961 C3 -0.1201610000 2 H4_0 H -0.3141111986 0.2798335234 -0.9145961800 H 0.1201610000 0 H6_0 H -0.5032357621 0.0308385298 -0.8651287718 H 0.1201610000 0 H5_0 H -0.3113790712 0.1174222509 -0.9435911139 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2159 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 16.6604094090 _cell_length_b 11.8279670214 _cell_length_c 14.6445208554 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.4523393389 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6682481578 0.2095564532 -0.1718740481 S2 -0.0456008000 3 C8_0 C -0.5979948380 0.2398859045 -0.1194164536 C3 0.4517458000 2 C11_0 C -0.6514903483 0.0641699639 -0.1703812768 C3 0.0995224000 2 N0_0 N -0.5676897820 0.3443945921 -0.1096490672 N -0.5066723000 2 C9_0 C -0.5654585110 0.1392153818 -0.0987990295 C3 -0.4854364000 2 C1_0 C -0.6942837353 -0.0156000903 -0.2123969637 C4 -0.1639421000 3 C10_0 C -0.5959969277 0.0406862062 -0.1290349928 C3 -0.1193350000 2 C2_0 C -0.5997956861 0.4509723228 -0.1099569331 C3 0.4659746000 2 H0_0 H -0.5082437136 0.3469782496 -0.1038775029 H 0.3325750000 0 C0_0 C -0.5052726828 0.1381554924 -0.0575763367 C2 0.5043514000 1 H1_0 H -0.7706434496 -0.0092685098 -0.1701335179 H 0.0677642000 0 H2_0 H -0.6751999942 -0.1025730118 -0.2054303218 H 0.0677642000 0 H3_0 H -0.6682232546 0.0000993908 -0.2969384277 H 0.0677642000 0 H8_0 H -0.5767488663 -0.0441956751 -0.1187851190 H 0.1201610000 0 C3_0 C -0.5467384205 0.5484352672 -0.1143115370 C3 -0.3694294000 2 C7_0 C -0.6856020933 0.4709545488 -0.1046426062 C3 -0.1393062000 2 N2_0 N -0.4543214259 0.1379568267 -0.0245201598 N -0.4826460000 1 N1_0 N -0.4583283543 0.5402698595 -0.1202967102 N 0.6580224000 2 C4_0 C -0.5798165928 0.6580582161 -0.1124743742 C3 -0.0094750000 2 C6_0 C -0.7171385751 0.5796751115 -0.1028192081 C3 -0.1201610000 2 H7_0 H -0.7296276678 0.3996067077 -0.0976268223 H 0.1201610000 0 O0_0 O -0.4126289415 0.6273151141 -0.1306915728 O1 -0.3770620000 2 O1_0 O -0.4284183330 0.4433094655 -0.1142331723 O1 -0.3770620000 2 C5_0 C -0.6642066960 0.6740039558 -0.1070502760 C3 -0.1201610000 2 H4_0 H -0.5379028315 0.7287715827 -0.1129797858 H 0.1201610000 0 H6_0 H -0.7851683453 0.5920787566 -0.0951949784 H 0.1201610000 0 H5_0 H -0.6904514776 0.7589375332 -0.1039713468 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2160 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 8.5826804713 _cell_length_b 11.2455572642 _cell_length_c 12.8554883874 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6166839123 0.3997476981 0.5586480698 S2 -0.0456008000 3 C8_0 C 0.6173748727 0.4768542088 0.4423993718 C3 0.4517458000 2 C11_0 C 0.5484765495 0.2699163899 0.5005634113 C3 0.0995224000 2 N0_0 N 0.6658658532 0.5915800098 0.4255325808 N -0.5066723000 2 C9_0 C 0.5682020545 0.4021469106 0.3610796865 C3 -0.4854364000 2 C1_0 C 0.5128649512 0.1625943555 0.5643151905 C4 -0.1639421000 3 C10_0 C 0.5304125841 0.2849397647 0.3955219155 C3 -0.1193350000 2 C2_0 C 0.6844001294 0.6864868392 0.4911633451 C3 0.4659746000 2 H0_0 H 0.6864408359 0.6160560884 0.3489970538 H 0.3325750000 0 C0_0 C 0.5541220859 0.4434454614 0.2579502024 C2 0.5043514000 1 H1_0 H 0.5074322591 0.0844562347 0.5133126898 H 0.0677642000 0 H2_0 H 0.3986563791 0.1709288899 0.6027593063 H 0.0677642000 0 H3_0 H 0.5999198706 0.1473864533 0.6254347635 H 0.0677642000 0 H8_0 H 0.4885482892 0.2149096797 0.3443515016 H 0.1201610000 0 C3_0 C 0.7373458232 0.7988497412 0.4515856304 C3 -0.3694294000 2 C7_0 C 0.6517735900 0.6808010618 0.5986904876 C3 -0.1393062000 2 N2_0 N 0.5426166051 0.4805819307 0.1731167371 N -0.4826460000 1 N1_0 N 0.7732469254 0.8174610838 0.3441993507 N 0.6580224000 2 C4_0 C 0.7557831925 0.8972257160 0.5180278173 C3 -0.0094750000 2 C6_0 C 0.6705912415 0.7788321166 0.6624282598 C3 -0.1201610000 2 H7_0 H 0.6081206984 0.5984963973 0.6320125010 H 0.1201610000 0 O0_0 O 0.7511271818 0.7337174292 0.2794336337 O1 -0.3770620000 2 O1_0 O 0.8268839743 0.9150637930 0.3154167638 O1 -0.3770620000 2 C5_0 C 0.7240863637 0.8880417871 0.6229410074 C3 -0.1201610000 2 H4_0 H 0.7942388699 0.9803968092 0.4833917957 H 0.1201610000 0 H6_0 H 0.6423550017 0.7708433694 0.7448012383 H 0.1201610000 0 H5_0 H 0.7376584132 0.9643282145 0.6742387289 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2161 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 29.0069603947 _cell_length_b 4.1375962243 _cell_length_c 23.6067668604 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.8319618416 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5635199620 0.2239102763 0.6770106854 S2 -0.0456008000 3 C8_0 C -0.6103670345 0.3950426443 0.7500099748 C3 0.4517458000 2 C11_0 C -0.6071580864 0.2039398251 0.6473943258 C3 0.0995224000 2 N0_0 N -0.5954980857 0.4778799564 0.7956020013 N -0.5066723000 2 C9_0 C -0.6589397644 0.4318249649 0.7516041682 C3 -0.4854364000 2 C1_0 C -0.5895029421 0.0715144796 0.5807372539 C4 -0.1639421000 3 C10_0 C -0.6564701200 0.3194967606 0.6927289991 C3 -0.1193350000 2 C2_0 C -0.6198505699 0.3809700050 0.8598986077 C3 0.4659746000 2 H0_0 H -0.5593530955 0.5898815829 0.7796105054 H 0.3325750000 0 C0_0 C -0.7049742450 0.5742044407 0.8037675732 C2 0.5043514000 1 H1_0 H -0.5742916151 -0.1764890561 0.5755460175 H 0.0677642000 0 H2_0 H -0.5575157980 0.2164004735 0.5417471966 H 0.0677642000 0 H3_0 H -0.6233341113 0.0682370029 0.5721988184 H 0.0677642000 0 H8_0 H -0.6901494395 0.3271870449 0.6844055012 H 0.1201610000 0 C3_0 C -0.6000490652 0.4709225439 0.9022705364 C3 -0.3694294000 2 C7_0 C -0.6657896360 0.1838025305 0.8873453489 C3 -0.1393062000 2 N2_0 N -0.7434038312 0.6926155555 0.8466160264 N -0.4826460000 1 N1_0 N -0.5527491795 0.6605807756 0.8800636171 N 0.6580224000 2 C4_0 C -0.6266830195 0.3754326341 0.9684798478 C3 -0.0094750000 2 C6_0 C -0.6908163279 0.0892142483 0.9521725905 C3 -0.1201610000 2 H7_0 H -0.6814099705 0.1013463604 0.8565821925 H 0.1201610000 0 O0_0 O -0.5260406404 0.7376450600 0.8200067510 O1 -0.3770620000 2 O1_0 O -0.5385738949 0.7440420538 0.9196937768 O1 -0.3770620000 2 C5_0 C -0.6720688072 0.1873607206 0.9940326587 C3 -0.1201610000 2 H4_0 H -0.6099392974 0.4543349925 0.9982778294 H 0.1201610000 0 H6_0 H -0.7258455362 -0.0650683488 0.9704919627 H 0.1201610000 0 H5_0 H -0.6928114715 0.1138627919 1.0453083813 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2162 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9663991076 _cell_length_b 19.1437935651 _cell_length_c 9.0813988120 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.7655221010 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1079791511 0.0408152205 0.2038823779 S2 -0.0456008000 3 C8_0 C 0.1023273742 0.0231408645 0.3758296223 C3 0.4517458000 2 C11_0 C -0.1201862539 -0.0420082920 0.1206006430 C3 0.0995224000 2 N0_0 N 0.2016847759 0.0671808179 0.5049350068 N -0.5066723000 2 C9_0 C 0.1615813848 -0.0449468243 0.3651347721 C3 -0.4854364000 2 C1_0 C -0.2831518540 -0.0622731105 -0.0374175147 C4 -0.1639421000 3 C10_0 C 0.0334139803 -0.0807877103 0.2197177856 C3 -0.1193350000 2 C2_0 C 0.1660946534 0.1334395840 0.5401864905 C3 0.4659746000 2 H0_0 H 0.3306384953 0.0494284982 0.5934558927 H 0.3325750000 0 C0_0 C 0.3267722997 -0.0761484287 0.4852147217 C2 0.5043514000 1 H1_0 H -0.4179839845 -0.0474464491 -0.0407881085 H 0.0677642000 0 H2_0 H -0.2835738853 -0.1189838575 -0.0539245360 H 0.0677642000 0 H3_0 H -0.2784360446 -0.0373770672 -0.1443396812 H 0.0677642000 0 H8_0 H 0.0551012265 -0.1344077185 0.1925496275 H 0.1201610000 0 C3_0 C 0.3023086839 0.1699196480 0.6820401685 C3 -0.3694294000 2 C7_0 C -0.0038257005 0.1690835071 0.4438951558 C3 -0.1393062000 2 N2_0 N 0.4622536555 -0.1042303700 0.5821926106 N -0.4826460000 1 N1_0 N 0.4760011152 0.1386203158 0.7963213370 N 0.6580224000 2 C4_0 C 0.2680799831 0.2382543557 0.7186000923 C3 -0.0094750000 2 C6_0 C -0.0368513987 0.2356175252 0.4841306669 C3 -0.1201610000 2 H7_0 H -0.1150570282 0.1435111987 0.3381552429 H 0.1201610000 0 O0_0 O 0.5096180653 0.0756185164 0.7755881578 O1 -0.3770620000 2 O1_0 O 0.5900570833 0.1733320757 0.9157366971 O1 -0.3770620000 2 C5_0 C 0.0998357454 0.2711191587 0.6209439447 C3 -0.1201610000 2 H4_0 H 0.3766492148 0.2642145569 0.8258034465 H 0.1201610000 0 H6_0 H -0.1726457776 0.2601050894 0.4096563723 H 0.1201610000 0 H5_0 H 0.0729572393 0.3236436630 0.6509921208 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2163 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 16.1182760868 _cell_length_b 19.3637870779 _cell_length_c 3.8663621501 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5897607046 0.2901968995 0.6923983790 S2 -0.0456008000 3 C8_0 C 0.6917600824 0.2690467662 0.6052120772 C3 0.4517458000 2 C11_0 C 0.6158213969 0.3703002535 0.8631107789 C3 0.0995224000 2 N0_0 N 0.7207368462 0.2084925236 0.4651818544 N -0.5066723000 2 C9_0 C 0.7443267980 0.3229840404 0.7098259192 C3 -0.4854364000 2 C1_0 C 0.5493163219 0.4176895840 0.9857806889 C4 -0.1639421000 3 C10_0 C 0.6998997465 0.3797030863 0.8570983880 C3 -0.1193350000 2 C2_0 C 0.6805081526 0.1531701585 0.3213976038 C3 0.4659746000 2 H0_0 H 0.7845584417 0.2016753057 0.4603374707 H 0.3325750000 0 C0_0 C 0.8309619720 0.3216014571 0.6602775161 C2 0.5043514000 1 H1_0 H 0.5045491877 0.3914667772 1.1547038150 H 0.0677642000 0 H2_0 H 0.5136773540 0.4391391146 0.7685791480 H 0.0677642000 0 H3_0 H 0.5772054310 0.4608143378 1.1279836800 H 0.0677642000 0 H8_0 H 0.7299075877 0.4261419246 0.9535845125 H 0.1201610000 0 C3_0 C 0.7268035230 0.0950658508 0.1953493765 C3 -0.3694294000 2 C7_0 C 0.5933942918 0.1498367577 0.2842022187 C3 -0.1393062000 2 N2_0 N 0.9027538271 0.3206100847 0.6126573502 N -0.4826460000 1 N1_0 N 0.8157889978 0.0920148646 0.2047944043 N 0.6580224000 2 C4_0 C 0.6861914648 0.0374383692 0.0527681374 C3 -0.0094750000 2 C6_0 C 0.5549122110 0.0931244057 0.1382159170 C3 -0.1201610000 2 H7_0 H 0.5540342873 0.1919619808 0.3706393571 H 0.1201610000 0 O0_0 O 0.8558032546 0.1409646229 0.3452273114 O1 -0.3770620000 2 O1_0 O 0.8517624744 0.0412578643 0.0756293143 O1 -0.3770620000 2 C5_0 C 0.6008489458 0.0356808828 0.0260612035 C3 -0.1201610000 2 H4_0 H 0.7245995098 -0.0052168616 -0.0355965228 H 0.1201610000 0 H6_0 H 0.4876977368 0.0947874787 0.1091581730 H 0.1201610000 0 H5_0 H 0.5701495827 -0.0093716352 -0.0829763241 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2164 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 16.2470131458 _cell_length_b 20.6474091850 _cell_length_c 7.3616473863 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5625877394 0.9068578250 0.1206753367 S2 -0.0456008000 3 C8_0 C 0.6673498306 0.9184174353 0.1417158498 C3 0.4517458000 2 C11_0 C 0.5748478047 0.8300074742 0.0280023766 C3 0.0995224000 2 N0_0 N 0.7070364885 0.9711941164 0.2135050844 N -0.5066723000 2 C9_0 C 0.7102293756 0.8643256489 0.0750175728 C3 -0.4854364000 2 C1_0 C 0.5028484571 0.7898903654 -0.0274256685 C4 -0.1639421000 3 C10_0 C 0.6563668652 0.8145778263 0.0121932342 C3 -0.1193350000 2 C2_0 C 0.6786531826 1.0259398361 0.2978923429 C3 0.4659746000 2 H0_0 H 0.7709722165 0.9699964026 0.2133946982 H 0.3325750000 0 C0_0 C 0.7967415182 0.8609273284 0.0707586354 C2 0.5043514000 1 H1_0 H 0.4698488783 0.8115475670 -0.1428284225 H 0.0677642000 0 H2_0 H 0.4581525808 0.7844010058 0.0835001541 H 0.0677642000 0 H3_0 H 0.5252362418 0.7417417438 -0.0667922083 H 0.0677642000 0 H8_0 H 0.6771965243 0.7689407960 -0.0452032466 H 0.1201610000 0 C3_0 C 0.7361655646 1.0728328532 0.3658862419 C3 -0.3694294000 2 C7_0 C 0.5941596141 1.0397398140 0.3225861906 C3 -0.1393062000 2 N2_0 N 0.8687593806 0.8585774871 0.0656363788 N -0.4826460000 1 N1_0 N 0.8237719068 1.0645973714 0.3541610093 N 0.6580224000 2 C4_0 C 0.7084773308 1.1296541028 0.4516324478 C3 -0.0094750000 2 C6_0 C 0.5681932087 1.0955897756 0.4091517660 C3 -0.1201610000 2 H7_0 H 0.5476547397 1.0060548377 0.2740489831 H 0.1201610000 0 O0_0 O 0.8530287005 1.0140751222 0.2805659632 O1 -0.3770620000 2 O1_0 O 0.8696248847 1.1074620886 0.4175290855 O1 -0.3770620000 2 C5_0 C 0.6254500133 1.1411810702 0.4738400705 C3 -0.1201610000 2 H4_0 H 0.7548865721 1.1632789685 0.5010237017 H 0.1201610000 0 H6_0 H 0.5023820339 1.1042674586 0.4258877815 H 0.1201610000 0 H5_0 H 0.6047101654 1.1848305936 0.5428209643 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2165 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.2918973561 _cell_length_b 21.3051320768 _cell_length_c 13.5708328912 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.6198614469 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.6964605829 0.0373564829 0.7041738614 S2 -0.0456008000 3 C8_0 C -1.4997109297 -0.0307342198 0.7231080179 C3 0.4517458000 2 C11_0 C -1.8042858221 0.0522609542 0.8307789486 C3 0.0995224000 2 N0_0 N -1.3412281623 -0.0642188250 0.6417035876 N -0.5066723000 2 C9_0 C -1.5195152316 -0.0418848967 0.8254321286 C3 -0.4854364000 2 C1_0 C -1.9878359911 0.1098802492 0.8666275734 C4 -0.1639421000 3 C10_0 C -1.6953645333 0.0057442829 0.8857706998 C3 -0.1193350000 2 C2_0 C -1.3890440557 -0.1260312368 0.6199481374 C3 0.4659746000 2 H0_0 H -1.1911280946 -0.0406321780 0.5864018736 H 0.3325750000 0 C0_0 C -1.3656699149 -0.0923246560 0.8641514893 C2 0.5043514000 1 H1_0 H -2.2266180008 0.1083975609 0.8480710950 H 0.0677642000 0 H2_0 H -1.8704380530 0.1522903650 0.8317659763 H 0.0677642000 0 H3_0 H -2.0082096093 0.1145355873 0.9480618139 H 0.0677642000 0 H8_0 H -1.7341335673 0.0057171444 0.9671561358 H 0.1201610000 0 C3_0 C -1.2216514655 -0.1552657347 0.5309940301 C3 -0.3694294000 2 C7_0 C -1.6124963555 -0.1633214406 0.6835173624 C3 -0.1393062000 2 N2_0 N -1.2336729299 -0.1336581864 0.8959529379 N -0.4826460000 1 N1_0 N -0.9899757013 -0.1224879457 0.4601187761 N 0.6580224000 2 C4_0 C -1.2800870131 -0.2182091515 0.5088697727 C3 -0.0094750000 2 C6_0 C -1.6642514070 -0.2253158014 0.6609798942 C3 -0.1201610000 2 H7_0 H -1.7493966916 -0.1425607602 0.7508895919 H 0.1201610000 0 O0_0 O -0.9181565820 -0.0666414366 0.4794928052 O1 -0.3770620000 2 O1_0 O -0.8653309153 -0.1491153881 0.3811460599 O1 -0.3770620000 2 C5_0 C -1.4984759329 -0.2533089190 0.5731231460 C3 -0.1201610000 2 H4_0 H -1.1481415365 -0.2386877688 0.4405277578 H 0.1201610000 0 H6_0 H -1.8389118087 -0.2521943187 0.7125238544 H 0.1201610000 0 H5_0 H -1.5400220575 -0.3018207498 0.5542210563 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2166 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.6217864339 _cell_length_b 7.3032792665 _cell_length_c 10.6201728845 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0855725796 0.9236814836 0.1940226499 S2 -0.0456008000 3 C8_0 C 0.1741511712 0.8707416661 0.2844586616 C3 0.4517458000 2 C11_0 C 0.0176889587 0.9267810859 0.3236709305 C3 0.0995224000 2 N0_0 N 0.2574089392 0.8646368619 0.2433917112 N -0.5066723000 2 C9_0 C 0.1506657959 0.8551001892 0.4112099286 C3 -0.4854364000 2 C1_0 C -0.0740739733 0.9791496087 0.3086698291 C4 -0.1639421000 3 C10_0 C 0.0614730614 0.8863629490 0.4316089126 C3 -0.1193350000 2 C2_0 C 0.2888531447 0.8565610031 0.1230178503 C3 0.4659746000 2 H0_0 H 0.3044468833 0.8973061899 0.3080431964 H 0.3325750000 0 C0_0 C 0.2109529530 0.8188137560 0.5066847021 C2 0.5043514000 1 H1_0 H -0.1118197576 0.9250205182 0.3874030501 H 0.0677642000 0 H2_0 H -0.1019842380 0.9273476169 0.2207007058 H 0.0677642000 0 H3_0 H -0.0810159044 1.1291901172 0.3079606302 H 0.0677642000 0 H8_0 H 0.0311183104 0.8750198379 0.5233829701 H 0.1201610000 0 C3_0 C 0.3743742461 0.9152208615 0.0952520087 C3 -0.3694294000 2 C7_0 C 0.2390443369 0.7927072355 0.0213233734 C3 -0.1393062000 2 N2_0 N 0.2619142663 0.7899625314 0.5852139302 N -0.4826460000 1 N1_0 N 0.4286877249 0.9949176472 0.1890573609 N 0.6580224000 2 C4_0 C 0.4062433300 0.9099375620 -0.0286463386 C3 -0.0094750000 2 C6_0 C 0.2711221143 0.7922842737 -0.1001022289 C3 -0.1201610000 2 H7_0 H 0.1752863623 0.7386175302 0.0395113912 H 0.1201610000 0 O0_0 O 0.4958473376 1.0735700746 0.1560485013 O1 -0.3770620000 2 O1_0 O 0.4066646933 0.9868948988 0.3042778677 O1 -0.3770620000 2 C5_0 C 0.3549025097 0.8507767981 -0.1263698641 C3 -0.1201610000 2 H4_0 H 0.4714959613 0.9558474653 -0.0458859605 H 0.1201610000 0 H6_0 H 0.2310941878 0.7438886700 -0.1772182628 H 0.1201610000 0 H5_0 H 0.3793409273 0.8485190416 -0.2222490254 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2167 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 8.3484146846 _cell_length_b 37.9027195630 _cell_length_c 7.5432673319 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2968391763 0.9106475430 0.0424634081 S2 -0.0456008000 3 C8_0 C 0.4983546555 0.9001827646 0.0422587895 C3 0.4517458000 2 C11_0 C 0.3303988670 0.9516706483 -0.0550805269 C3 0.0995224000 2 N0_0 N 0.5710197158 0.8709387241 0.1115965474 N -0.5066723000 2 C9_0 C 0.5873421478 0.9275146647 -0.0356787260 C3 -0.4854364000 2 C1_0 C 0.1970036343 0.9770220121 -0.0871051841 C4 -0.1639421000 3 C10_0 C 0.4897873360 0.9564679987 -0.0894397566 C3 -0.1193350000 2 C2_0 C 0.5136903281 0.8424502893 0.2030582752 C3 0.4659746000 2 H0_0 H 0.6953431665 0.8710652179 0.1106679944 H 0.3325750000 0 C0_0 C 0.7554152749 0.9261677494 -0.0473152393 C2 0.5043514000 1 H1_0 H 0.1058556218 0.9660428867 -0.1763908206 H 0.0677642000 0 H2_0 H 0.2459053937 1.0013289626 -0.1448826171 H 0.0677642000 0 H3_0 H 0.1349580018 0.9840234846 0.0365155362 H 0.0677642000 0 H8_0 H 0.5374797291 0.9803253314 -0.1495460483 H 0.1201610000 0 C3_0 C 0.6234554583 0.8178435706 0.2815771434 C3 -0.3694294000 2 C7_0 C 0.3486551313 0.8353700462 0.2245511058 C3 -0.1393062000 2 N2_0 N 0.8954295582 0.9240484361 -0.0523089674 N -0.4826460000 1 N1_0 N 0.7940102373 0.8219127583 0.2724150090 N 0.6580224000 2 C4_0 C 0.5667413896 0.7885160404 0.3763616300 C3 -0.0094750000 2 C6_0 C 0.2953916576 0.8063038307 0.3187763670 C3 -0.1201610000 2 H7_0 H 0.2600332434 0.8526835392 0.1645483888 H 0.1201610000 0 O0_0 O 0.8533296616 0.8478140318 0.1881951432 O1 -0.3770620000 2 O1_0 O 0.8817211838 0.7999074562 0.3482040689 O1 -0.3770620000 2 C5_0 C 0.4047337661 0.7827358730 0.3962795330 C3 -0.1201610000 2 H4_0 H 0.6538470945 0.7706330759 0.4342072357 H 0.1201610000 0 H6_0 H 0.1665355733 0.8021125133 0.3311056886 H 0.1201610000 0 H5_0 H 0.3644358133 0.7601183846 0.4729273302 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2168 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 4.0713107064 _cell_length_b 7.2219402150 _cell_length_c 20.2717530192 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.6534125688 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5245107684 0.0960194135 -0.1812173267 S2 -0.0456008000 3 C8_0 C -0.7192412757 0.3019493170 -0.1584129604 C3 0.4517458000 2 C11_0 C -0.4727533182 0.1544719971 -0.2646330354 C3 0.0995224000 2 N0_0 N -0.8452645332 0.3265276170 -0.0927103585 N -0.5066723000 2 C9_0 C -0.7390198020 0.4142958949 -0.2139161776 C3 -0.4854364000 2 C1_0 C -0.3214251320 0.0215470749 -0.3154741444 C4 -0.1639421000 3 C10_0 C -0.5944599334 0.3285493903 -0.2738809970 C3 -0.1193350000 2 C2_0 C -0.8187337405 0.4785654189 -0.0531273222 C3 0.4659746000 2 H0_0 H -0.9659817658 0.2183728242 -0.0673385891 H 0.3325750000 0 C0_0 C -0.9068260785 0.5853317647 -0.2125715872 C2 0.5043514000 1 H1_0 H -0.3314687569 0.0788547218 -0.3652863956 H 0.0677642000 0 H2_0 H -0.4515339827 -0.1117992950 -0.3130000886 H 0.0677642000 0 H3_0 H -0.0629410528 -0.0087948523 -0.3088240125 H 0.0677642000 0 H8_0 H -0.5868200976 0.3955129573 -0.3221377404 H 0.1201610000 0 C3_0 C -0.9834122136 0.4855124018 0.0129611516 C3 -0.3694294000 2 C7_0 C -0.6255980839 0.6338318435 -0.0750926490 C3 -0.1393062000 2 N2_0 N -1.0513425292 0.7256095504 -0.2112983610 N -0.4826460000 1 N1_0 N -1.1927614174 0.3389177041 0.0406921327 N 0.6580224000 2 C4_0 C -0.9521462586 0.6412819596 0.0534424684 C3 -0.0094750000 2 C6_0 C -0.5993925437 0.7854841925 -0.0344538959 C3 -0.1201610000 2 H7_0 H -0.4906061925 0.6323219945 -0.1244802890 H 0.1201610000 0 O0_0 O -1.3575329996 0.3615168449 0.0956650653 O1 -0.3770620000 2 O1_0 O -1.2095696049 0.1893072374 0.0083635837 O1 -0.3770620000 2 C5_0 C -0.7639262062 0.7913382351 0.0302623820 C3 -0.1201610000 2 H4_0 H -1.0803107824 0.6380718283 0.1033702909 H 0.1201610000 0 H6_0 H -0.4424409691 0.9009208973 -0.0526032090 H 0.1201610000 0 H5_0 H -0.7414805682 0.9125504291 0.0613393385 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2169 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 16.2310286654 _cell_length_b 7.4237717880 _cell_length_c 20.2903633998 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9742859213 0.6010308817 0.1267483091 S2 -0.0456008000 3 C8_0 C -0.8835272333 0.7173333082 0.1130752110 C3 0.4517458000 2 C11_0 C -1.0193093821 0.6810841311 0.0548550798 C3 0.0995224000 2 N0_0 N -0.8128512018 0.7061585403 0.1501321101 N -0.5066723000 2 C9_0 C -0.8889446239 0.8151927404 0.0542517106 C3 -0.4854364000 2 C1_0 C -1.1052891040 0.6302615508 0.0373980044 C4 -0.1639421000 3 C10_0 C -0.9660736417 0.7910059052 0.0214575526 C3 -0.1193350000 2 C2_0 C -0.8012900430 0.6421950904 0.2128237796 C3 0.4659746000 2 H0_0 H -0.7579196943 0.7358440834 0.1267947483 H 0.3325750000 0 C0_0 C -0.8249769386 0.9267191216 0.0311689254 C2 0.5043514000 1 H1_0 H -1.1166942191 0.4855147210 0.0431612922 H 0.0677642000 0 H2_0 H -1.1176682472 0.6650179618 -0.0141420340 H 0.0677642000 0 H3_0 H -1.1509325894 0.7020343195 0.0675753165 H 0.0677642000 0 H8_0 H -0.9812749816 0.8538835065 -0.0254240360 H 0.1201610000 0 C3_0 C -0.7202344268 0.6049942273 0.2372321807 C3 -0.3694294000 2 C7_0 C -0.8676473556 0.6105010817 0.2564565687 C3 -0.1393062000 2 N2_0 N -0.7726840983 1.0231842841 0.0128967043 N -0.4826460000 1 N1_0 N -0.6472116210 0.6333178434 0.1983462314 N 0.6580224000 2 C4_0 C -0.7086870261 0.5373586083 0.3012035051 C3 -0.0094750000 2 C6_0 C -0.8547681948 0.5444164496 0.3194002077 C3 -0.1201610000 2 H7_0 H -0.9301292078 0.6438580383 0.2413915099 H 0.1201610000 0 O0_0 O -0.5801030195 0.5723340616 0.2182070126 O1 -0.3770620000 2 O1_0 O -0.6530366646 0.7194092990 0.1446611240 O1 -0.3770620000 2 C5_0 C -0.7749678660 0.5065368387 0.3424798164 C3 -0.1201610000 2 H4_0 H -0.6457610145 0.5109405366 0.3168061058 H 0.1201610000 0 H6_0 H -0.9082118579 0.5236040159 0.3511355758 H 0.1201610000 0 H5_0 H -0.7650821377 0.4571242703 0.3924045893 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2170 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.3615118782 _cell_length_b 7.3528971228 _cell_length_c 16.9241523947 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.8380098650 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2806017562 0.5792946838 -0.8566766968 S2 -0.0456008000 3 C8_0 C 0.2975346215 0.5519842631 -0.9497988764 C3 0.4517458000 2 C11_0 C 0.3636051925 0.6612629771 -0.8048845612 C3 0.0995224000 2 N0_0 N 0.2530065564 0.4885964632 -1.0240936047 N -0.5066723000 2 C9_0 C 0.3658113412 0.6057496068 -0.9401930511 C3 -0.4854364000 2 C1_0 C 0.3840050310 0.7150217401 -0.7152065172 C4 -0.1639421000 3 C10_0 C 0.4023140031 0.6665165947 -0.8575795603 C3 -0.1193350000 2 C2_0 C 0.1850689192 0.4347938061 -1.0476864749 C3 0.4659746000 2 H0_0 H 0.2722362345 0.4811226748 -1.0738465655 H 0.3325750000 0 C0_0 C 0.3941022643 0.6017805953 -1.0059003609 C2 0.5043514000 1 H1_0 H 0.3980108826 0.5964321375 -0.6734543064 H 0.0677642000 0 H2_0 H 0.3416414322 0.7855487940 -0.7010470226 H 0.0677642000 0 H3_0 H 0.4286340289 0.8078448512 -0.7005546269 H 0.0677642000 0 H8_0 H 0.4556221889 0.7148117186 -0.8390483921 H 0.1201610000 0 C3_0 C 0.1502279967 0.3790038444 -1.1321103576 C3 -0.3694294000 2 C7_0 C 0.1455599267 0.4308194149 -0.9926512449 C3 -0.1393062000 2 N2_0 N 0.4169144781 0.5989693219 -1.0611425979 N -0.4826460000 1 N1_0 N 0.1832090741 0.3785466934 -1.1954724475 N 0.6580224000 2 C4_0 C 0.0804666036 0.3242170785 -1.1575302821 C3 -0.0094750000 2 C6_0 C 0.0768141072 0.3758927402 -1.0192849647 C3 -0.1201610000 2 H7_0 H 0.1687858967 0.4727974790 -0.9280074464 H 0.1201610000 0 O0_0 O 0.2467644565 0.4228060292 -1.1757977444 O1 -0.3770620000 2 O1_0 O 0.1491509731 0.3355178294 -1.2681900155 O1 -0.3770620000 2 C5_0 C 0.0432571935 0.3224896600 -1.1022528289 C3 -0.1201610000 2 H4_0 H 0.0577412292 0.2815814481 -1.2221176183 H 0.1201610000 0 H6_0 H 0.0486168630 0.3729446612 -0.9744200978 H 0.1201610000 0 H5_0 H -0.0104104763 0.2761347539 -1.1213109138 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2171 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.6392207920 _cell_length_b 22.2436909242 _cell_length_c 8.3607593459 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.8431614365 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3661939986 -0.1649829837 -0.7990420781 S2 -0.0456008000 3 C8_0 C 0.3712199950 -0.2070971297 -0.9759161885 C3 0.4517458000 2 C11_0 C 0.3650038494 -0.0972534532 -0.9022290444 C3 0.0995224000 2 N0_0 N 0.3756366971 -0.2682855385 -0.9925376477 N -0.5066723000 2 C9_0 C 0.3717121073 -0.1690659124 -1.1106095159 C3 -0.4854364000 2 C1_0 C 0.3594751340 -0.0389571194 -0.8100253708 C4 -0.1639421000 3 C10_0 C 0.3685291521 -0.1068995862 -1.0662523901 C3 -0.1193350000 2 C2_0 C 0.3749407262 -0.3133953823 -0.8801370254 C3 0.4659746000 2 H0_0 H 0.3804852050 -0.2857616906 -1.1110555241 H 0.3325750000 0 C0_0 C 0.3759108759 -0.1918213899 -1.2706424276 C2 0.5043514000 1 H1_0 H 0.4288951375 -0.0299856666 -0.7931128537 H 0.0677642000 0 H2_0 H 0.2957707927 -0.0378594150 -0.6782922181 H 0.0677642000 0 H3_0 H 0.3488589497 -0.0020746924 -0.8877600015 H 0.0677642000 0 H8_0 H 0.3673572994 -0.0710371608 -1.1536947767 H 0.1201610000 0 C3_0 C 0.3759081810 -0.3751384661 -0.9312474536 C3 -0.3694294000 2 C7_0 C 0.3716477198 -0.3024519475 -0.7117766082 C3 -0.1393062000 2 N2_0 N 0.3793642757 -0.2127855408 -1.4016455707 N -0.4826460000 1 N1_0 N 0.3780215142 -0.3924567345 -1.0978867291 N 0.6580224000 2 C4_0 C 0.3738918068 -0.4219221994 -0.8166085517 C3 -0.0094750000 2 C6_0 C 0.3696476077 -0.3490638566 -0.6010591049 C3 -0.1201610000 2 H7_0 H 0.3712698252 -0.2569201645 -0.6643424598 H 0.1201610000 0 O0_0 O 0.3846428209 -0.3520688736 -1.2097810722 O1 -0.3770620000 2 O1_0 O 0.3728548126 -0.4467164247 -1.1308628701 O1 -0.3770620000 2 C5_0 C 0.3707941240 -0.4092806541 -0.6526752295 C3 -0.1201610000 2 H4_0 H 0.3766564867 -0.4680670014 -0.8611962265 H 0.1201610000 0 H6_0 H 0.3685717889 -0.3385105831 -0.4731052099 H 0.1201610000 0 H5_0 H 0.3720169949 -0.4459245278 -0.5674091053 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2172 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 7.2708342109 _cell_length_b 4.0095503335 _cell_length_c 20.5692204937 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.3892525673 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9998116164 0.3382807717 0.4956857608 S2 -0.0456008000 3 C8_0 C -1.2065459052 0.5260232058 0.5180248894 C3 0.4517458000 2 C11_0 C -1.0493724206 0.3262344150 0.4140801540 C3 0.0995224000 2 N0_0 N -1.2382995917 0.6199642286 0.5824351024 N -0.5066723000 2 C9_0 C -1.3116017901 0.5752446121 0.4636575600 C3 -0.4854364000 2 C1_0 C -0.9135918049 0.1956255709 0.3638623496 C4 -0.1639421000 3 C10_0 C -1.2202953766 0.4575596466 0.4049892368 C3 -0.1193350000 2 C2_0 C -1.3933430044 0.5717846627 0.6217978866 C3 0.4659746000 2 H0_0 H -1.1333098281 0.7282685559 0.6069512071 H 0.3325750000 0 C0_0 C -1.4816451066 0.7446782560 0.4647886786 C2 0.5043514000 1 H1_0 H -0.8591086598 -0.0479713173 0.3776618696 H 0.0677642000 0 H2_0 H -0.7947311614 0.3644334492 0.3576803675 H 0.0677642000 0 H3_0 H -0.9802184994 0.1701865737 0.3173546975 H 0.0677642000 0 H8_0 H -1.2789214453 0.4777304888 0.3574445888 H 0.1201610000 0 C3_0 C -1.4053919071 0.6986838259 0.6869494169 C3 -0.3694294000 2 C7_0 C -1.5465058937 0.3913942935 0.6006789588 C3 -0.1393062000 2 N2_0 N -1.6214734642 0.8895802618 0.4655744046 N -0.4826460000 1 N1_0 N -1.2602754688 0.8878068528 0.7139490412 N 0.6580224000 2 C4_0 C -1.5642697722 0.6452936993 0.7273162595 C3 -0.0094750000 2 C6_0 C -1.7006044852 0.3411266880 0.6412733373 C3 -0.1201610000 2 H7_0 H -1.5412632716 0.2846193026 0.5520334099 H 0.1201610000 0 O0_0 O -1.1101837350 0.9295272068 0.6808705044 O1 -0.3770620000 2 O1_0 O -1.2833462059 1.0101343573 0.7694553583 O1 -0.3770620000 2 C5_0 C -1.7114805126 0.4683549341 0.7050554408 C3 -0.1201610000 2 H4_0 H -1.5659872739 0.7494380374 0.7761434526 H 0.1201610000 0 H6_0 H -1.8143323986 0.1942809961 0.6237869993 H 0.1201610000 0 H5_0 H -1.8342808135 0.4254996415 0.7361715226 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2173 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.7268640924 _cell_length_b 8.3925158012 _cell_length_c 22.5910703673 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.8292328121 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1406599609 0.1858894340 -0.1965006178 S2 -0.0456008000 3 C8_0 C 0.1300874105 0.3578973669 -0.2393748994 C3 0.4517458000 2 C11_0 C 0.1434401631 0.2888754548 -0.1295616573 C3 0.0995224000 2 N0_0 N 0.1229399009 0.3685332135 -0.3007330873 N -0.5066723000 2 C9_0 C 0.1299975559 0.4914167829 -0.2018557266 C3 -0.4854364000 2 C1_0 C 0.1532110054 0.1989682196 -0.0716654597 C4 -0.1639421000 3 C10_0 C 0.1367636345 0.4495748811 -0.1397236041 C3 -0.1193350000 2 C2_0 C 0.1170340474 0.2536925746 -0.3444779757 C3 0.4659746000 2 H0_0 H 0.1211405968 0.4819088275 -0.3189883704 H 0.3325750000 0 C0_0 C 0.1282632698 0.6488963129 -0.2236194648 C2 0.5043514000 1 H1_0 H 0.2290236201 0.1507488753 -0.0556590733 H 0.0677642000 0 H2_0 H 0.1005675670 0.0984656871 -0.0769982354 H 0.0677642000 0 H3_0 H 0.1373864583 0.2788193703 -0.0365215940 H 0.0677642000 0 H8_0 H 0.1371636555 0.5367455759 -0.1040097592 H 0.1201610000 0 C3_0 C 0.1142255537 0.2965802566 -0.4064518688 C3 -0.3694294000 2 C7_0 C 0.1130401350 0.0890538987 -0.3319970797 C3 -0.1393062000 2 N2_0 N 0.1290606770 0.7791045201 -0.2421570946 N -0.4826460000 1 N1_0 N 0.1147107570 0.4585260375 -0.4262870488 N 0.6580224000 2 C4_0 C 0.1103001255 0.1786544012 -0.4512830198 C3 -0.0094750000 2 C6_0 C 0.1084985210 -0.0246451599 -0.3767779958 C3 -0.1201610000 2 H7_0 H 0.1129903938 0.0462216086 -0.2866270265 H 0.1201610000 0 O0_0 O 0.1166144042 0.4877920895 -0.4803060967 O1 -0.3770620000 2 O1_0 O 0.1139638187 0.5701007501 -0.3884398249 O1 -0.3770620000 2 C5_0 C 0.1078176717 0.0191881377 -0.4368937660 C3 -0.1201610000 2 H4_0 H 0.1082908428 0.2183883143 -0.4973704314 H 0.1201610000 0 H6_0 H 0.1060404243 -0.1498999355 -0.3645979053 H 0.1201610000 0 H5_0 H 0.1045843138 -0.0716239278 -0.4715992543 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2174 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.1655155163 _cell_length_b 14.1285033870 _cell_length_c 21.3708647551 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0174154325 0.3334739633 0.4314291858 S2 -0.0456008000 3 C8_0 C -0.1845770836 0.3501011241 0.4527415137 C3 0.4517458000 2 C11_0 C -0.0347536414 0.2929689760 0.3572381418 C3 0.0995224000 2 N0_0 N -0.2415145185 0.3860234203 0.5082272875 N -0.5066723000 2 C9_0 C -0.2889115378 0.3232812371 0.4036040027 C3 -0.4854364000 2 C1_0 C 0.0936996388 0.2699453942 0.3099396827 C4 -0.1639421000 3 C10_0 C -0.2011566426 0.2907806212 0.3499850792 C3 -0.1193350000 2 C2_0 C -0.1633052354 0.4112611076 0.5622623729 C3 0.4659746000 2 H0_0 H -0.3670449298 0.3957236984 0.5119423737 H 0.3325750000 0 C0_0 C -0.4607520780 0.3269665718 0.4079270549 C2 0.5043514000 1 H1_0 H 0.1388062775 0.3347784717 0.2871222774 H 0.0677642000 0 H2_0 H 0.0415237767 0.2232936517 0.2739694888 H 0.0677642000 0 H3_0 H 0.2004477825 0.2350219262 0.3307877737 H 0.0677642000 0 H8_0 H -0.2612182196 0.2666822786 0.3074869120 H 0.1201610000 0 C3_0 C -0.2564549756 0.4411893318 0.6157466728 C3 -0.3694294000 2 C7_0 C 0.0089622038 0.4089805239 0.5693606204 C3 -0.1393062000 2 N2_0 N -0.6037210899 0.3295010291 0.4121570338 N -0.4826460000 1 N1_0 N -0.4316525123 0.4473156971 0.6154184854 N 0.6580224000 2 C4_0 C -0.1775768307 0.4644495610 0.6721550689 C3 -0.0094750000 2 C6_0 C 0.0840560704 0.4326585371 0.6251692712 C3 -0.1201610000 2 H7_0 H 0.0863769865 0.3883422322 0.5303047306 H 0.1201610000 0 O0_0 O -0.5054769230 0.4683973917 0.6647246492 O1 -0.3770620000 2 O1_0 O -0.5092301393 0.4312645106 0.5651441672 O1 -0.3770620000 2 C5_0 C -0.0093194994 0.4600310294 0.6774299626 C3 -0.1201610000 2 H4_0 H -0.2533135757 0.4863951229 0.7113538263 H 0.1201610000 0 H6_0 H 0.2173484339 0.4308637236 0.6278927926 H 0.1201610000 0 H5_0 H 0.0484560961 0.4784218079 0.7216578397 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2175 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.8318511213 _cell_length_b 22.0988570733 _cell_length_c 16.4591804763 _cell_angle_alpha 90.0000000000 _cell_angle_beta 21.3491074885 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2491610753 -0.0480860166 -0.0868339801 S2 -0.0456008000 3 C8_0 C -0.2481564395 -0.0223181733 -0.1866743741 C3 0.4517458000 2 C11_0 C -0.2455472536 -0.1234788163 -0.1198812485 C3 0.0995224000 2 N0_0 N -0.2511357901 0.0363281505 -0.2110139691 N -0.5066723000 2 C9_0 C -0.2450744537 -0.0715573476 -0.2439039513 C3 -0.4854364000 2 C1_0 C -0.2460873770 -0.1726650198 -0.0572093833 C4 -0.1639421000 3 C10_0 C -0.2433153363 -0.1285095751 -0.2050442669 C3 -0.1193350000 2 C2_0 C -0.2567657331 0.0906804548 -0.1659570946 C3 0.4659746000 2 H0_0 H -0.2518550116 0.0423591725 -0.2728936834 H 0.3325750000 0 C0_0 C -0.2445617604 -0.0632451238 -0.3292244134 C2 0.5043514000 1 H1_0 H -0.1080253064 -0.2009688861 -0.2031471039 H 0.0677642000 0 H2_0 H -0.3808232918 -0.2020452245 0.0700803262 H 0.0677642000 0 H3_0 H -0.2500299934 -0.1549888169 0.0089696015 H 0.0677642000 0 H8_0 H -0.2418767172 -0.1717284973 -0.2380328573 H 0.1201610000 0 C3_0 C -0.2665017391 0.1457838282 -0.2021570994 C3 -0.3694294000 2 C7_0 C -0.2539405105 0.0961940535 -0.0832919546 C3 -0.1393062000 2 N2_0 N -0.2443272945 -0.0544240249 -0.3996708577 N -0.4826460000 1 N1_0 N -0.2629660085 0.1472259496 -0.2929334732 N 0.6580224000 2 C4_0 C -0.2809650492 0.2019908086 -0.1480866697 C3 -0.0094750000 2 C6_0 C -0.2656003865 0.1520647184 -0.0341929287 C3 -0.1201610000 2 H7_0 H -0.2427293243 0.0565108628 -0.0558462863 H 0.1201610000 0 O0_0 O -0.2549615513 0.0980152810 -0.3402667914 O1 -0.3770620000 2 O1_0 O -0.2671677888 0.1970904532 -0.3242451754 O1 -0.3770620000 2 C5_0 C -0.2819112922 0.2055828849 -0.0635048435 C3 -0.1201610000 2 H4_0 H -0.2922647267 0.2420814939 -0.1746023803 H 0.1201610000 0 H6_0 H -0.2637377536 0.1531670528 0.0301295365 H 0.1201610000 0 H5_0 H -0.2958654710 0.2494932119 -0.0200339646 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2176 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/m' _symmetry_Int_Tables_number 11 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z 3 -x,-y,-z 4 x,-y+1/2,z _cell_length_a 8.2466905951 _cell_length_b 6.5046609578 _cell_length_c 11.5058941593 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.9963633231 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1478523251 0.2500000000 0.9049548051 S2 -0.0456008000 3 C8_0 C -0.3587540866 0.2500000000 0.9584948056 C3 0.4517458000 2 C11_0 C -0.1676850469 0.2500000000 0.7579040287 C3 0.0995224000 2 N0_0 N -0.4416543585 0.2500000000 1.0749517945 N -0.5066723000 2 C9_0 C -0.4420692371 0.2500000000 0.8636129275 C3 -0.4854364000 2 C1_0 C -0.0160815162 0.2500000000 0.6603960812 C4 -0.1639421000 3 C10_0 C -0.3314969642 0.2500000000 0.7504933311 C3 -0.1193350000 2 C2_0 C -0.3877894903 0.2500000000 1.1794966660 C3 0.4659746000 2 H0_0 H -0.5703729980 0.2500000000 1.0903967896 H 0.3325750000 0 C0_0 C -0.6160272116 0.2500000000 0.8813228963 C2 0.5043514000 1 H1_0 H -0.0130752992 0.1134608456 0.6037612842 H 0.0677642000 0 H2_0 H 0.0975561909 0.2500000000 0.6957756423 H 0.0677642000 0 H8_0 H -0.3748681315 0.2500000000 0.6675358213 H 0.1201610000 0 C3_0 C -0.5061810112 0.2500000000 1.2905283490 C3 -0.3694294000 2 C7_0 C -0.2182610322 0.2500000000 1.1855318603 C3 -0.1393062000 2 N2_0 N -0.7611149276 0.2500000000 0.8987402682 N -0.4826460000 1 N1_0 N -0.6816685131 0.2500000000 1.2974287014 N 0.6580224000 2 C4_0 C -0.4531122431 0.2500000000 1.3993024403 C3 -0.0094750000 2 C6_0 C -0.1688412490 0.2500000000 1.2930197532 C3 -0.1201610000 2 H7_0 H -0.1229809314 0.2500000000 1.1045730810 H 0.1201610000 0 O0_0 O -0.7371657096 0.2500000000 1.2025423475 O1 -0.3770620000 2 O1_0 O -0.7779311336 0.2500000000 1.3969462921 O1 -0.3770620000 2 C5_0 C -0.2862964108 0.2500000000 1.4010325122 C3 -0.1201610000 2 H4_0 H -0.5483803450 0.2500000000 1.4804849784 H 0.1201610000 0 H6_0 H -0.0365197950 0.2500000000 1.2927725988 H 0.1201610000 0 H5_0 H -0.2449389031 0.2500000000 1.4848595667 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2177 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.8566846387 _cell_length_b 3.9777576125 _cell_length_c 23.9411286681 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.1721236299 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2488155198 0.5935619944 0.6723123738 S2 -0.0456008000 3 C8_0 C -0.1901046509 0.4143350749 0.6287244170 C3 0.4517458000 2 C11_0 C -0.2773360582 0.6325512179 0.6154264745 C3 0.0995224000 2 N0_0 N -0.1524440566 0.2998641537 0.6550749121 N -0.5066723000 2 C9_0 C -0.1924008093 0.3880125423 0.5713742065 C3 -0.4854364000 2 C1_0 C -0.3330406292 0.7694619251 0.6253458449 C4 -0.1639421000 3 C10_0 C -0.2420810789 0.5163647426 0.5646877743 C3 -0.1193350000 2 C2_0 C -0.0977979547 0.3563605152 0.6401901653 C3 0.4659746000 2 H0_0 H -0.1659063534 0.1744831671 0.6944038239 H 0.3325750000 0 C0_0 C -0.1526654682 0.2264972466 0.5262396356 C2 0.5043514000 1 H1_0 H -0.3397528514 0.9963206106 0.6526523028 H 0.0677642000 0 H2_0 H -0.3638065952 0.5846596461 0.6475402906 H 0.0677642000 0 H3_0 H -0.3399925148 0.8307326794 0.5834374581 H 0.0677642000 0 H8_0 H -0.2514902158 0.5141047612 0.5232706398 H 0.1201610000 0 C3_0 C -0.0666486081 0.2308344035 0.6763935888 C3 -0.3694294000 2 C7_0 C -0.0701111038 0.5434257450 0.5904435032 C3 -0.1393062000 2 N2_0 N -0.1203191218 0.0873292230 0.4889171197 N -0.4826460000 1 N1_0 N -0.0900987592 0.0329716511 0.7274535673 N 0.6580224000 2 C4_0 C -0.0108253199 0.2943618248 0.6626116823 C3 -0.0094750000 2 C6_0 C -0.0150529897 0.6003771961 0.5774545755 C3 -0.1201610000 2 H7_0 H -0.0925923711 0.6486916528 0.5625423122 H 0.1201610000 0 O0_0 O -0.0614711032 -0.0690724560 0.7576012510 O1 -0.3770620000 2 O1_0 O -0.1401323145 -0.0408768400 0.7410293522 O1 -0.3770620000 2 C5_0 C 0.0150412378 0.4764129811 0.6133334958 C3 -0.1201610000 2 H4_0 H 0.0109717278 0.1941292990 0.6915770975 H 0.1201610000 0 H6_0 H 0.0052623219 0.7489235439 0.5391104395 H 0.1201610000 0 H5_0 H 0.0582180295 0.5254397547 0.6021883559 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2178 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 7.3096552561 _cell_length_b 7.8019223785 _cell_length_c 21.6057369119 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.2327663120 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3311512165 0.6610187401 -0.6977680129 S2 -0.0456008000 3 C8_0 C -0.2712957440 0.8706359318 -0.7163203917 C3 0.4517458000 2 C11_0 C -0.3504146486 0.7011278436 -0.6184065827 C3 0.0995224000 2 N0_0 N -0.2484524841 0.9403026998 -0.7750749220 N -0.5066723000 2 C9_0 C -0.2643109954 0.9671825120 -0.6618720139 C3 -0.4854364000 2 C1_0 C -0.3976346313 0.5611986177 -0.5728413238 C4 -0.1639421000 3 C10_0 C -0.3122879947 0.8690535915 -0.6067939232 C3 -0.1193350000 2 C2_0 C -0.2065832192 0.8635290374 -0.8318415572 C3 0.4659746000 2 H0_0 H -0.2723416601 1.0702785082 -0.7794534983 H 0.3325750000 0 C0_0 C -0.2023581610 1.1382664266 -0.6620454132 C2 0.5043514000 1 H1_0 H -0.5287273168 0.4991149839 -0.5800143316 H 0.0677642000 0 H2_0 H -0.4065966329 0.6145901429 -0.5257467535 H 0.0677642000 0 H3_0 H -0.2921972155 0.4602991855 -0.5769387076 H 0.0677642000 0 H8_0 H -0.3151962747 0.9206622154 -0.5599579884 H 0.1201610000 0 C3_0 C -0.2138403268 0.9591661340 -0.8881575399 C3 -0.3694294000 2 C7_0 C -0.1524783494 0.6899312086 -0.8381081758 C3 -0.1393062000 2 N2_0 N -0.1439719549 1.2780671943 -0.6616641613 N -0.4826460000 1 N1_0 N -0.2698722626 1.1354557797 -0.8886074390 N 0.6580224000 2 C4_0 C -0.1682123408 0.8812240651 -0.9463836630 C3 -0.0094750000 2 C6_0 C -0.1088332383 0.6159046996 -0.8958448538 C3 -0.1201610000 2 H7_0 H -0.1402402621 0.6125305322 -0.7968516015 H 0.1201610000 0 O0_0 O -0.3088805161 1.2133659417 -0.8376289135 O1 -0.3770620000 2 O1_0 O -0.2798080662 1.2086807681 -0.9396133416 O1 -0.3770620000 2 C5_0 C -0.1163258458 0.7113343231 -0.9506990926 C3 -0.1201610000 2 H4_0 H -0.1742227426 0.9600257554 -0.9875806430 H 0.1201610000 0 H6_0 H -0.0665853288 0.4819936601 -0.8975196237 H 0.1201610000 0 H5_0 H -0.0800120640 0.6534701057 -0.9961167788 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2179 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9111642642 _cell_length_b 17.3058024942 _cell_length_c 17.6587196842 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.2528855353 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7699212365 0.0633540586 0.2880510919 S2 -0.0456008000 3 C8_0 C -0.8690179711 0.1598648881 0.3049514915 C3 0.4517458000 2 C11_0 C -0.8916656937 0.0659868750 0.1962896920 C3 0.0995224000 2 N0_0 N -0.8088761524 0.2030689913 0.3673855615 N -0.5066723000 2 C9_0 C -0.9972593322 0.1921108153 0.2411681720 C3 -0.4854364000 2 C1_0 C -0.8716798894 -0.0044149196 0.1474249019 C4 -0.1639421000 3 C10_0 C -1.0055072627 0.1381592857 0.1800705935 C3 -0.1193350000 2 C2_0 C -0.7347479309 0.1809954775 0.4381991530 C3 0.4659746000 2 H0_0 H -0.8009166016 0.2625332823 0.3609312609 H 0.3325750000 0 C0_0 C -1.1119609532 0.2692970744 0.2405400464 C2 0.5043514000 1 H1_0 H -1.0232676480 -0.0523675419 0.1747615794 H 0.0677642000 0 H2_0 H -0.6071148550 -0.0258191834 0.1343336721 H 0.0677642000 0 H3_0 H -0.9694721636 0.0092232456 0.0932447261 H 0.0677642000 0 H8_0 H -1.1004784892 0.1517467904 0.1261334166 H 0.1201610000 0 C3_0 C -0.6237380444 0.2362664179 0.4905555307 C3 -0.3694294000 2 C7_0 C -0.7645240181 0.1037545056 0.4637646830 C3 -0.1393062000 2 N2_0 N -1.2117591560 0.3331805479 0.2418564335 N -0.4826460000 1 N1_0 N -0.5793118185 0.3170614762 0.4717307698 N 0.6580224000 2 C4_0 C -0.5501329037 0.2135781713 0.5631476177 C3 -0.0094750000 2 C6_0 C -0.6958967292 0.0830672589 0.5362102538 C3 -0.1201610000 2 H7_0 H -0.8537160691 0.0600651613 0.4264271780 H 0.1201610000 0 O0_0 O -0.6899525377 0.3419093003 0.4119853953 O1 -0.3770620000 2 O1_0 O -0.4346623285 0.3600169355 0.5147177999 O1 -0.3770620000 2 C5_0 C -0.5864283234 0.1376186974 0.5867547106 C3 -0.1201610000 2 H4_0 H -0.4686945195 0.2579970161 0.6006323368 H 0.1201610000 0 H6_0 H -0.7279651820 0.0229742494 0.5539586575 H 0.1201610000 0 H5_0 H -0.5318007675 0.1214500018 0.6436608687 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2180 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.4996018195 _cell_length_b 14.7799571409 _cell_length_c 8.7581972044 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.6010399880 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9107480998 0.5680017501 -0.2105153855 S2 -0.0456008000 3 C8_0 C -0.8130531309 0.6539305519 -0.1153388927 C3 0.4517458000 2 C11_0 C -1.0169647732 0.6431236614 -0.3256230686 C3 0.0995224000 2 N0_0 N -0.6975315287 0.6457652751 -0.0071577626 N -0.5066723000 2 C9_0 C -0.8631764573 0.7381999396 -0.1721848660 C3 -0.4854364000 2 C1_0 C -1.1252462945 0.6091519023 -0.4487964480 C4 -0.1639421000 3 C10_0 C -0.9790466534 0.7306362133 -0.2906678279 C3 -0.1193350000 2 C2_0 C -0.6427455632 0.5742386046 0.0793848223 C3 0.4659746000 2 H0_0 H -0.6320036098 0.7019919508 0.0099924325 H 0.3325750000 0 C0_0 C -0.8017149779 0.8200036976 -0.1151985300 C2 0.5043514000 1 H1_0 H -1.0770855315 0.5952718634 -0.5548321067 H 0.0677642000 0 H2_0 H -1.2075706749 0.6605942056 -0.4761541305 H 0.0677642000 0 H3_0 H -1.1761918153 0.5463914070 -0.4167864427 H 0.0677642000 0 H8_0 H -1.0332142073 0.7886104580 -0.3468494333 H 0.1201610000 0 C3_0 C -0.5081445639 0.5831002117 0.1708709029 C3 -0.3694294000 2 C7_0 C -0.7125745329 0.4901329339 0.0848554423 C3 -0.1393062000 2 N2_0 N -0.7479275485 0.8868498265 -0.0658418227 N -0.4826460000 1 N1_0 N -0.4202677579 0.6612861560 0.1633098893 N 0.6580224000 2 C4_0 C -0.4541484653 0.5127143904 0.2683441309 C3 -0.0094750000 2 C6_0 C -0.6550271762 0.4206066499 0.1781161459 C3 -0.1201610000 2 H7_0 H -0.8144862494 0.4801261375 0.0166126282 H 0.1201610000 0 O0_0 O -0.2958838319 0.6599681829 0.2265568750 O1 -0.3770620000 2 O1_0 O -0.4694333153 0.7303547988 0.0886650227 O1 -0.3770620000 2 C5_0 C -0.5266017779 0.4320789223 0.2728417245 C3 -0.1201610000 2 H4_0 H -0.3539366213 0.5229315640 0.3393944878 H 0.1201610000 0 H6_0 H -0.7115899211 0.3564202236 0.1795669302 H 0.1201610000 0 H5_0 H -0.4843716487 0.3782158601 0.3492160484 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2181 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 25.5823534260 _cell_length_b 7.1546636757 _cell_length_c 15.9779950928 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.1761005361 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6759763632 0.1279855040 0.5439077321 S2 -0.0456008000 3 C8_0 C -0.6963753798 0.0707688538 0.6629910161 C3 0.4517458000 2 C11_0 C -0.5968803810 0.1221831012 0.4980229011 C3 0.0995224000 2 N0_0 N -0.7560107175 0.0619697767 0.7457794360 N -0.5066723000 2 C9_0 C -0.6432128092 0.0475961810 0.6664224575 C3 -0.4854364000 2 C1_0 C -0.5497470172 0.1534948676 0.3900790742 C4 -0.1639421000 3 C10_0 C -0.5871276981 0.0805039880 0.5721627947 C3 -0.1193350000 2 C2_0 C -0.8109465055 0.0260391826 0.7530019491 C3 0.4659746000 2 H0_0 H -0.7626367048 0.0888265515 0.8144722932 H 0.3325750000 0 C0_0 C -0.6461927145 -0.0076314612 0.7535871270 C2 0.5043514000 1 H1_0 H -0.5504990156 0.0393324478 0.3447158866 H 0.0677642000 0 H2_0 H -0.5031443657 0.1611915107 0.3773845874 H 0.0677642000 0 H3_0 H -0.5582105423 0.2837256365 0.3628745042 H 0.0677642000 0 H8_0 H -0.5412551142 0.0733470263 0.5608267919 H 0.1201610000 0 C3_0 C -0.8692539971 0.0488081263 0.8459563374 C3 -0.3694294000 2 C7_0 C -0.8130887745 -0.0373900922 0.6711443928 C3 -0.1393062000 2 N2_0 N -0.6496170286 -0.0570580182 0.8262674748 N -0.4826460000 1 N1_0 N -0.8735268066 0.1054518303 0.9355303003 N 0.6580224000 2 C4_0 C -0.9254681028 0.0123378083 0.8529443150 C3 -0.0094750000 2 C6_0 C -0.8689164498 -0.0739726638 0.6798325014 C3 -0.1201610000 2 H7_0 H -0.7697951363 -0.0628507383 0.6001711549 H 0.1201610000 0 O0_0 O -0.9257277782 0.1279008802 1.0135730263 O1 -0.3770620000 2 O1_0 O -0.8240272080 0.1313893002 0.9341143756 O1 -0.3770620000 2 C5_0 C -0.9257053876 -0.0479804702 0.7711862151 C3 -0.1201610000 2 H4_0 H -0.9687245504 0.0304121226 0.9245966542 H 0.1201610000 0 H6_0 H -0.8681474468 -0.1255071054 0.6149484208 H 0.1201610000 0 H5_0 H -0.9698220882 -0.0783401940 0.7789322186 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2182 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.0710923705 _cell_length_b 4.7066458523 _cell_length_c 26.1258548020 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.6847029974 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1392627004 0.1140601474 0.0647203401 S2 -0.0456008000 3 C8_0 C -0.1540742987 0.3278635009 0.1124143479 C3 0.4517458000 2 C11_0 C -0.0613664344 -0.0063327019 0.1123690346 C3 0.0995224000 2 N0_0 N -0.2133465391 0.4908030475 0.0961300378 N -0.5066723000 2 C9_0 C -0.0993752137 0.3077639025 0.1640932670 C3 -0.4854364000 2 C1_0 C -0.0188387612 -0.2111813667 0.0954714033 C4 -0.1639421000 3 C10_0 C -0.0474824578 0.1130746266 0.1634682705 C3 -0.1193350000 2 C2_0 C -0.2583045976 0.5111315594 0.1225782644 C3 0.4659746000 2 H0_0 H -0.2285000380 0.6016522552 0.0594574715 H 0.3325750000 0 C0_0 C -0.0938774752 0.4757690183 0.2103747613 C2 0.5043514000 1 H1_0 H 0.0080979449 -0.1064478233 0.0719718122 H 0.0677642000 0 H2_0 H -0.0501344174 -0.3829122940 0.0693002097 H 0.0677642000 0 H3_0 H 0.0200609267 -0.3054687891 0.1328079910 H 0.0677642000 0 H8_0 H -0.0015836321 0.0631688304 0.1997755274 H 0.1201610000 0 C3_0 C -0.3155196886 0.7028550600 0.1043310712 C3 -0.3694294000 2 C7_0 C -0.2511198343 0.3376440926 0.1687066320 C3 -0.1393062000 2 N2_0 N -0.0888312333 0.6171844590 0.2486253912 N -0.4826460000 1 N1_0 N -0.3309963148 0.8822744721 0.0567600223 N 0.6580224000 2 C4_0 C -0.3600423406 0.7230727699 0.1327615254 C3 -0.0094750000 2 C6_0 C -0.2962534522 0.3573387547 0.1953965081 C3 -0.1201610000 2 H7_0 H -0.2097763054 0.1818218551 0.1824798857 H 0.1201610000 0 O0_0 O -0.2943599113 0.8622515473 0.0282290922 O1 -0.3770620000 2 O1_0 O -0.3797009280 1.0530255884 0.0444584633 O1 -0.3770620000 2 C5_0 C -0.3505666363 0.5545184354 0.1782405352 C3 -0.1201610000 2 H4_0 H -0.4019292442 0.8754800814 0.1174265633 H 0.1201610000 0 H6_0 H -0.2899338787 0.2154983527 0.2299917752 H 0.1201610000 0 H5_0 H -0.3851534398 0.5690518326 0.2000466102 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2183 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.8145164345 _cell_length_b 8.1724606808 _cell_length_c 37.5572838183 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.6087163456 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2819805099 -0.2354489093 -0.9113467496 S2 -0.0456008000 3 C8_0 C -0.2539283534 -0.0332351403 -0.8988518693 C3 0.4517458000 2 C11_0 C -0.4132166263 -0.1852375553 -0.9488972082 C3 0.0995224000 2 N0_0 N -0.1556615130 0.0255798832 -0.8702236500 N -0.5066723000 2 C9_0 C -0.3457414345 0.0694276405 -0.9232003763 C3 -0.4854364000 2 C1_0 C -0.4827114937 -0.3148631536 -0.9738218080 C4 -0.1639421000 3 C10_0 C -0.4364403038 -0.0196038011 -0.9511275116 C3 -0.1193350000 2 C2_0 C -0.0614242195 -0.0511280980 -0.8431751405 C3 0.4659746000 2 H0_0 H -0.1454863823 0.1517697153 -0.8679583497 H 0.3325750000 0 C0_0 C -0.3417155692 0.2412653782 -0.9209508218 C2 0.5043514000 1 H1_0 H -0.3845188812 -0.3600267938 -0.9911868698 H 0.0677642000 0 H2_0 H -0.5891207357 -0.2650968212 -0.9909842065 H 0.0677642000 0 H3_0 H -0.5293532168 -0.4211637736 -0.9594827587 H 0.0677642000 0 H8_0 H -0.5189494246 0.0391766900 -0.9717095235 H 0.1201610000 0 C3_0 C 0.0322443635 0.0439522066 -0.8163089484 C3 -0.3694294000 2 C7_0 C -0.0511887213 -0.2230697647 -0.8395881050 C3 -0.1393062000 2 N2_0 N -0.3356723609 0.3843735151 -0.9194941214 N -0.4826460000 1 N1_0 N 0.0316392768 0.2195023134 -0.8161504814 N 0.6580224000 2 C4_0 C 0.1303558864 -0.0330857173 -0.7884914556 C3 -0.0094750000 2 C6_0 C 0.0451821697 -0.2963167921 -0.8118026932 C3 -0.1201610000 2 H7_0 H -0.1204978563 -0.3018858918 -0.8588505916 H 0.1201610000 0 O0_0 O -0.0464297805 0.2962011020 -0.8416735570 O1 -0.3770620000 2 O1_0 O 0.1087709320 0.2944329603 -0.7910196731 O1 -0.3770620000 2 C5_0 C 0.1377351127 -0.2013605033 -0.7860629308 C3 -0.1201610000 2 H4_0 H 0.2004628222 0.0436756449 -0.7689972888 H 0.1201610000 0 H6_0 H 0.0483570210 -0.4295547392 -0.8101979164 H 0.1201610000 0 H5_0 H 0.2148202090 -0.2573452746 -0.7642113932 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2184 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1361324487 _cell_length_b 14.3300879665 _cell_length_c 41.3670723197 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.0278580598 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7894521738 0.1026697740 0.6670815237 S2 -0.0456008000 3 C8_0 C 0.9941666677 0.1004559109 0.6530431885 C3 0.4517458000 2 C11_0 C 0.8320547498 0.1531335761 0.7037312789 C3 0.0995224000 2 N0_0 N 1.0575383611 0.0646783470 0.6240880226 N -0.5066723000 2 C9_0 C 1.0921523996 0.1393703007 0.6762232131 C3 -0.4854364000 2 C1_0 C 0.6952524707 0.1712222064 0.7289249932 C4 -0.1639421000 3 C10_0 C 0.9974739288 0.1690671778 0.7046979861 C3 -0.1193350000 2 C2_0 C 0.9826657021 0.0325816820 0.5975995727 C3 0.4659746000 2 H0_0 H 1.1846821099 0.0634698963 0.6202363944 H 0.3325750000 0 C0_0 C 1.2649104059 0.1466239077 0.6720468014 C2 0.5043514000 1 H1_0 H 0.5782774881 0.1827192319 0.7178533726 H 0.0677642000 0 H2_0 H 0.7210655075 0.2333364111 0.7432762411 H 0.0677642000 0 H3_0 H 0.6780305363 0.1117850816 0.7456981225 H 0.0677642000 0 H8_0 H 1.0532226714 0.2023937856 0.7248207309 H 0.1201610000 0 C3_0 C 1.0803544418 0.0050375586 0.5690047611 C3 -0.3694294000 2 C7_0 C 0.8098582107 0.0258505083 0.5962771187 C3 -0.1393062000 2 N2_0 N 1.4087709719 0.1519553625 0.6690130665 N -0.4826460000 1 N1_0 N 1.2571030128 0.0078159906 0.5668026304 N 0.6580224000 2 C4_0 C 1.0058014334 -0.0266354888 0.5414013854 C3 -0.0094750000 2 C6_0 C 0.7388784290 -0.0050678289 0.5687872380 C3 -0.1201610000 2 H7_0 H 0.7285077035 0.0457792119 0.6170668742 H 0.1201610000 0 O0_0 O 1.3343204608 -0.0061384286 0.5401020660 O1 -0.3770620000 2 O1_0 O 1.3316035216 0.0231825715 0.5921354365 O1 -0.3770620000 2 C5_0 C 0.8366119053 -0.0318759904 0.5410313874 C3 -0.1201610000 2 H4_0 H 1.0869983592 -0.0470566503 0.5206278762 H 0.1201610000 0 H6_0 H 0.6050002305 -0.0077940989 0.5689335892 H 0.1201610000 0 H5_0 H 0.7792922294 -0.0562561329 0.5195443031 H 0.1201610000 0 H6_1 H 0.5859661101 -0.0932209890 0.6854884203 H 0.1201610000 0 C6_1 C 0.4529027032 -0.0994426377 0.6845105682 C3 -0.1201610000 2 C5_1 C 0.3472809428 -0.0767617809 0.7116526166 C3 -0.1201610000 2 C7_1 C 0.3906232117 -0.1311686646 0.6562171512 C3 -0.1393062000 2 C4_1 C 0.1794313225 -0.0862027345 0.7099121640 C3 -0.0094750000 2 H5_1 H 0.3959444582 -0.0519023687 0.7339505921 H 0.1201610000 0 C2_1 C 0.2195282435 -0.1423455875 0.6534368001 C3 0.4659746000 2 H7_1 H 0.4775602828 -0.1480019612 0.6359310660 H 0.1201610000 0 C3_1 C 0.1136545668 -0.1180359275 0.6813917189 C3 -0.3694294000 2 H4_1 H 0.0944558519 -0.0691605692 0.7304584899 H 0.1201610000 0 N0_1 N 0.1538155791 -0.1758701434 0.6261125448 N -0.5066723000 2 N1_1 N -0.0625210566 -0.1239358809 0.6819262548 N 0.6580224000 2 C8_1 C 0.2259274543 -0.2097210812 0.5975105906 C3 0.4517458000 2 H0_1 H 0.0263794994 -0.1770785256 0.6286390967 H 0.3325750000 0 O0_1 O -0.1461976241 -0.1138278907 0.7081910377 O1 -0.3770620000 2 O1_1 O -0.1300810462 -0.1376459003 0.6557429634 O1 -0.3770620000 2 S0_1 S 0.4334216841 -0.2096543541 0.5853381917 S2 -0.0456008000 3 C9_1 C 0.1349007707 -0.2482819074 0.5731338198 C3 -0.4854364000 2 C11_1 C 0.4004509443 -0.2575147569 0.5477085378 C3 0.0995224000 2 C0_1 C -0.0377630255 -0.2578497051 0.5763783907 C2 0.5043514000 1 C10_1 C 0.2365360242 -0.2750536470 0.5451164077 C3 -0.1193350000 2 C1_1 C 0.5408805471 -0.2710585439 0.5229916538 C4 -0.1639421000 3 N2_1 N -0.1814710486 -0.2646626850 0.5792957423 N -0.4826460000 1 H8_1 H 0.1880909699 -0.3071014802 0.5239147179 H 0.1201610000 0 H1_1 H 0.6458464786 -0.3056175700 0.5332250842 H 0.0677642000 0 H2_1 H 0.5007168195 -0.3131254101 0.5028502851 H 0.0677642000 0 H3_1 H 0.5858628798 -0.2037574349 0.5130260213 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2185 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 7.0504618058 _cell_length_b 11.6501695228 _cell_length_c 7.3681402025 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.4443444276 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5031662776 0.2203096054 0.0258969795 S2 -0.0456008000 3 C8_0 C -0.7248824936 0.1975564817 0.1220600537 C3 0.4517458000 2 C11_0 C -0.5348090136 0.3675344301 0.0132611938 C3 0.0995224000 2 N0_0 N -0.8036042258 0.0932188910 0.1657604696 N -0.5066723000 2 C9_0 C -0.8193904526 0.3026941981 0.1486667833 C3 -0.4854364000 2 C1_0 C -0.3795937271 0.4399102493 -0.0677415322 C4 -0.1639421000 3 C10_0 C -0.7092791208 0.3982763098 0.0842720844 C3 -0.1193350000 2 C2_0 C -0.7383454959 -0.0164040804 0.1380091579 C3 0.4659746000 2 H0_0 H -0.9390406852 0.0932544218 0.2242787037 H 0.3325750000 0 C0_0 C -0.9975698334 0.3106473233 0.2387785630 C2 0.5043514000 1 H1_0 H -0.3127629723 0.3983239416 -0.1870349810 H 0.0677642000 0 H2_0 H -0.2671513035 0.4553956393 0.0298436697 H 0.0677642000 0 H3_0 H -0.4341204372 0.5234282876 -0.1106022624 H 0.0677642000 0 H8_0 H -0.7607560538 0.4862609040 0.0906454096 H 0.1201610000 0 C3_0 C -0.8577032209 -0.1125253738 0.1834487060 C3 -0.3694294000 2 C7_0 C -0.5563388078 -0.0421316892 0.0631017907 C3 -0.1393062000 2 N2_0 N -1.1429745145 0.3151365619 0.3195382541 N -0.4826460000 1 N1_0 N -1.0404564919 -0.1003910795 0.2718896239 N 0.6580224000 2 C4_0 C -0.7980574912 -0.2254439224 0.1459492212 C3 -0.0094750000 2 C6_0 C -0.4998708699 -0.1539341760 0.0284741148 C3 -0.1201610000 2 H7_0 H -0.4557108557 0.0258533535 0.0304303518 H 0.1201610000 0 O0_0 O -1.1049014474 -0.0008041297 0.3070309735 O1 -0.3770620000 2 O1_0 O -1.1312747297 -0.1882622500 0.3148934089 O1 -0.3770620000 2 C5_0 C -0.6216286126 -0.2464889664 0.0675587029 C3 -0.1201610000 2 H4_0 H -0.8959099806 -0.2943603214 0.1820702945 H 0.1201610000 0 H6_0 H -0.3591759021 -0.1701947664 -0.0307627042 H 0.1201610000 0 H5_0 H -0.5755808505 -0.3337679827 0.0381075500 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2186 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0235322264 _cell_length_b 8.0930330401 _cell_length_c 16.9256728677 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.4887676031 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1674064958 0.5178274427 0.2183904564 S2 -0.0456008000 3 C8_0 C -0.1309993578 0.3128754995 0.1941916481 C3 0.4517458000 2 C11_0 C -0.3192912222 0.4697464848 0.2924671398 C3 0.0995224000 2 N0_0 N -0.0228296756 0.2516973546 0.1350658438 N -0.5066723000 2 C9_0 C -0.2336848278 0.2105111008 0.2429016051 C3 -0.4854364000 2 C1_0 C -0.4104259855 0.6020780902 0.3387550231 C4 -0.1639421000 3 C10_0 C -0.3389130031 0.3022652908 0.2983845098 C3 -0.1193350000 2 C2_0 C 0.0854245850 0.3265957268 0.0806827448 C3 0.4659746000 2 H0_0 H -0.0206328742 0.1244502685 0.1274923556 H 0.3325750000 0 C0_0 C -0.2344238023 0.0373051585 0.2353521742 C2 0.5043514000 1 H1_0 H -0.4760572771 0.6720257522 0.3008824253 H 0.0677642000 0 H2_0 H -0.3401051260 0.6927805609 0.3633750710 H 0.0677642000 0 H3_0 H -0.4889345977 0.5469466879 0.3880926831 H 0.0677642000 0 H8_0 H -0.4265593127 0.2438453356 0.3410664876 H 0.1201610000 0 C3_0 C 0.1812707311 0.2287085375 0.0224362489 C3 -0.3694294000 2 C7_0 C 0.1105964366 0.4991876491 0.0778609306 C3 -0.1393062000 2 N2_0 N -0.2352104824 -0.1066881566 0.2283759729 N -0.4826460000 1 N1_0 N 0.1737671485 0.0519939778 0.0203540625 N 0.6580224000 2 C4_0 C 0.2915052111 0.3033903002 -0.0348306362 C3 -0.0094750000 2 C6_0 C 0.2217694746 0.5698337971 0.0219596079 C3 -0.1201610000 2 H7_0 H 0.0418410377 0.5802382139 0.1202013423 H 0.1201610000 0 O0_0 O 0.0788655716 -0.0234124889 0.0713705575 O1 -0.3770620000 2 O1_0 O 0.2619429632 -0.0256372576 -0.0310589918 O1 -0.3770620000 2 C5_0 C 0.3131960541 0.4721705172 -0.0352151667 C3 -0.1201610000 2 H4_0 H 0.3568420913 0.2226276864 -0.0786645592 H 0.1201610000 0 H6_0 H 0.2355362802 0.7036672308 0.0216720295 H 0.1201610000 0 H5_0 H 0.3990470188 0.5292489217 -0.0796693613 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2187 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.4142032209 _cell_length_b 8.1407287101 _cell_length_c 22.0920254710 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6329024757 0.5790478812 0.2181492668 S2 -0.0456008000 3 C8_0 C -0.6255539078 0.3742024294 0.2380078278 C3 0.4517458000 2 C11_0 C -0.6252600845 0.5357428006 0.1410669277 C3 0.0995224000 2 N0_0 N -0.6297766140 0.3081076658 0.2949850108 N -0.5066723000 2 C9_0 C -0.6157186761 0.2760460579 0.1860986619 C3 -0.4854364000 2 C1_0 C -0.6312381603 0.6679307428 0.0944858214 C4 -0.1639421000 3 C10_0 C -0.6150819894 0.3705301964 0.1317255463 C3 -0.1193350000 2 C2_0 C -0.6303353297 0.3772378635 0.3512445697 C3 0.4659746000 2 H0_0 H -0.6281142483 0.1808524248 0.2976916958 H 0.3325750000 0 C0_0 C -0.6091532187 0.1037032060 0.1889543857 C2 0.5043514000 1 H1_0 H -0.5755484466 0.7644311057 0.1021778268 H 0.0677642000 0 H2_0 H -0.7043874768 0.7290971854 0.0952547802 H 0.0677642000 0 H3_0 H -0.6197140135 0.6140163769 0.0495211687 H 0.0677642000 0 H8_0 H -0.6056700314 0.3168557053 0.0870477292 H 0.1201610000 0 C3_0 C -0.6294271204 0.2741067124 0.4039559559 C3 -0.3694294000 2 C7_0 C -0.6297941210 0.5488659887 0.3615195934 C3 -0.1393062000 2 N2_0 N -0.6046506301 -0.0396511631 0.1927948404 N -0.4826460000 1 N1_0 N -0.6240885749 0.0986191625 0.4007512398 N 0.6580224000 2 C4_0 C -0.6307883046 0.3429450261 0.4623288775 C3 -0.0094750000 2 C6_0 C -0.6293798515 0.6138459743 0.4193293868 C3 -0.1201610000 2 H7_0 H -0.6286357283 0.6334823309 0.3234413974 H 0.1201610000 0 O0_0 O -0.6267441612 0.0279514747 0.3496588648 O1 -0.3770620000 2 O1_0 O -0.6163720601 0.0179004541 0.4486214883 O1 -0.3770620000 2 C5_0 C -0.6310049523 0.5107069770 0.4704896754 C3 -0.1201610000 2 H4_0 H -0.6312881341 0.2581597354 0.5002732212 H 0.1201610000 0 H6_0 H -0.6278420767 0.7470250586 0.4247356408 H 0.1201610000 0 H5_0 H -0.6319878023 0.5622083837 0.5159474244 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2188 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.3504922635 _cell_length_b 8.0865284745 _cell_length_c 22.4430354542 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6401011878 0.0177527754 0.4704561738 S2 -0.0456008000 3 C8_0 C -0.6280259831 -0.1875573150 0.4903996739 C3 0.4517458000 2 C11_0 C -0.6298000548 -0.0257529376 0.3946656510 C3 0.0995224000 2 N0_0 N -0.6325339846 -0.2536235195 0.5465169984 N -0.5066723000 2 C9_0 C -0.6140564930 -0.2858458923 0.4395557747 C3 -0.4854364000 2 C1_0 C -0.6365572978 0.1078833888 0.3490821346 C4 -0.1639421000 3 C10_0 C -0.6151391518 -0.1914426905 0.3858642474 C3 -0.1193350000 2 C2_0 C -0.6310394741 -0.1834894082 0.6018912934 C3 0.4659746000 2 H0_0 H -0.6284346572 -0.3814533859 0.5491798655 H 0.3325750000 0 C0_0 C -0.6017242525 -0.4584974415 0.4423558493 C2 0.5043514000 1 H1_0 H -0.6295376489 0.0550084612 0.3042774220 H 0.0677642000 0 H2_0 H -0.5773175989 0.2005244272 0.3550476042 H 0.0677642000 0 H3_0 H -0.7081467751 0.1746228305 0.3519635318 H 0.0677642000 0 H8_0 H -0.6030886997 -0.2465994576 0.3422756302 H 0.1201610000 0 C3_0 C -0.6249034485 -0.2867458537 0.6538454641 C3 -0.3694294000 2 C7_0 C -0.6327913269 -0.0107294039 0.6118570092 C3 -0.1393062000 2 N2_0 N -0.5925239544 -0.6022754359 0.4455229973 N -0.4826460000 1 N1_0 N -0.6162186649 -0.4628930057 0.6506008187 N 0.6580224000 2 C4_0 C -0.6239730047 -0.2170663038 0.7112784936 C3 -0.0094750000 2 C6_0 C -0.6310467217 0.0550524298 0.6687589866 C3 -0.1201610000 2 H7_0 H -0.6344839885 0.0742914793 0.5743260076 H 0.1201610000 0 O0_0 O -0.5983824177 -0.5427691142 0.6971960407 O1 -0.3770620000 2 O1_0 O -0.6265921873 -0.5354191984 0.6009775055 O1 -0.3770620000 2 C5_0 C -0.6278258499 -0.0480562567 0.7191751221 C3 -0.1201610000 2 H4_0 H -0.6193969699 -0.3021090469 0.7486473210 H 0.1201610000 0 H6_0 H -0.6308730425 0.1890931203 0.6740381294 H 0.1201610000 0 H5_0 H -0.6268680194 0.0049763014 0.7638010381 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2189 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 39.5789965986 _cell_length_b 3.8719516004 _cell_length_c 15.7848599543 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.3303868972 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6641352318 0.8042144625 0.3928334008 S2 -0.0456008000 3 C8_0 C 0.6515401024 0.7214778396 0.2926633501 C3 0.4517458000 2 C11_0 C 0.7032168695 0.9651789844 0.3528942106 C3 0.0995224000 2 N0_0 N 0.6217678940 0.5715934432 0.2731085743 N -0.5066723000 2 C9_0 C 0.6769224432 0.8226832779 0.2301692532 C3 -0.4854364000 2 C1_0 C 0.7285680125 1.0794969221 0.4118134465 C4 -0.1639421000 3 C10_0 C 0.7060267455 0.9615144000 0.2659129025 C3 -0.1193350000 2 C2_0 C 0.5936187656 0.4666432944 0.3230073835 C3 0.4659746000 2 H0_0 H 0.6193807918 0.5164464770 0.2094810142 H 0.3325750000 0 C0_0 C 0.6739163517 0.7774638115 0.1426013993 C2 0.5043514000 1 H1_0 H 0.7387295759 0.8593624076 0.4457855534 H 0.0677642000 0 H2_0 H 0.7172838250 1.2577438371 0.4602521309 H 0.0677642000 0 H3_0 H 0.7499485644 1.2060305048 0.3757991709 H 0.0677642000 0 H8_0 H 0.7281821248 1.0584984252 0.2279059124 H 0.1201610000 0 C3_0 C 0.5662721251 0.2980917700 0.2849192403 C3 -0.3694294000 2 C7_0 C 0.5895944884 0.5161614742 0.4119482588 C3 -0.1393062000 2 N2_0 N 0.6713307209 0.7329302481 0.0699957409 N -0.4826460000 1 N1_0 N 0.5679195068 0.2100846088 0.1961456915 N 0.6580224000 2 C4_0 C 0.5365123540 0.2055248993 0.3341951859 C3 -0.0094750000 2 C6_0 C 0.5601002916 0.4210427691 0.4593754324 C3 -0.1201610000 2 H7_0 H 0.6095363848 0.6370050429 0.4450082446 H 0.1201610000 0 O0_0 O 0.5447889187 0.0334220363 0.1687236725 O1 -0.3770620000 2 O1_0 O 0.5930005792 0.3110941106 0.1473302093 O1 -0.3770620000 2 C5_0 C 0.5330849823 0.2700498952 0.4204644581 C3 -0.1201610000 2 H4_0 H 0.5162641374 0.0810652124 0.3031129049 H 0.1201610000 0 H6_0 H 0.5583284300 0.4667008633 0.5277135011 H 0.1201610000 0 H5_0 H 0.5096186288 0.2014285306 0.4573430025 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2190 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.4228157765 _cell_length_b 22.2732918079 _cell_length_c 8.3565890534 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.3820140295 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1450920777 0.3337178596 -0.1396511090 S2 -0.0456008000 3 C8_0 C -0.1325081824 0.2922371072 -0.3050827633 C3 0.4517458000 2 C11_0 C -0.1450861848 0.4015520637 -0.2423215226 C3 0.0995224000 2 N0_0 N -0.1279687624 0.2310049980 -0.3159923390 N -0.5066723000 2 C9_0 C -0.1294142476 0.3305684963 -0.4366295379 C3 -0.4854364000 2 C1_0 C -0.1541963495 0.4593751755 -0.1589502030 C4 -0.1639421000 3 C10_0 C -0.1361040439 0.3924555655 -0.3978236533 C3 -0.1193350000 2 C2_0 C -0.1227442693 0.1863230370 -0.2000455093 C3 0.4659746000 2 H0_0 H -0.1265550555 0.2134629920 -0.4301180970 H 0.3325750000 0 C0_0 C -0.1230285166 0.3085206344 -0.5902655623 C2 0.5043514000 1 H1_0 H -0.0887457858 0.4677035964 -0.0413493899 H 0.0677642000 0 H2_0 H -0.2205105931 0.4602429540 -0.1234742645 H 0.0677642000 0 H3_0 H -0.1608839504 0.4965863909 -0.2486570990 H 0.0677642000 0 H8_0 H -0.1355559486 0.4286119535 -0.4849276475 H 0.1201610000 0 C3_0 C -0.1220465963 0.1244429944 -0.2483698146 C3 -0.3694294000 2 C7_0 C -0.1179446114 0.1979115789 -0.0313899135 C3 -0.1393062000 2 N2_0 N -0.1194289787 0.2885206588 -0.7175116008 N -0.4826460000 1 N1_0 N -0.1260004065 0.1065218239 -0.4155393342 N 0.6580224000 2 C4_0 C -0.1165937437 0.0781610582 -0.1306060068 C3 -0.0094750000 2 C6_0 C -0.1125961663 0.1517608733 0.0822424484 C3 -0.1201610000 2 H7_0 H -0.1170422578 0.2435291658 0.0153666639 H 0.1201610000 0 O0_0 O -0.1241835580 0.1464354720 -0.5225625909 O1 -0.3770620000 2 O1_0 O -0.1311609155 0.0521716327 -0.4533849894 O1 -0.3770620000 2 C5_0 C -0.1116948904 0.0914267028 0.0336690068 C3 -0.1201610000 2 H4_0 H -0.1148462645 0.0319358937 -0.1710896515 H 0.1201610000 0 H6_0 H -0.1084745919 0.1628397929 0.2115369291 H 0.1201610000 0 H5_0 H -0.1057566140 0.0552652201 0.1244624311 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2191 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 7.2907194096 _cell_length_b 3.8787489599 _cell_length_c 21.5965423111 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.7465089238 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3704962561 0.0384600391 0.8477864025 S2 -0.0456008000 3 C8_0 C -0.5944389364 0.1924758586 0.8280167378 C3 0.4517458000 2 C11_0 C -0.3630421567 0.1487870611 0.9260529102 C3 0.0995224000 2 N0_0 N -0.7022954427 0.1521647416 0.7702129981 N -0.5066723000 2 C9_0 C -0.6597025039 0.3273563876 0.8805143033 C3 -0.4854364000 2 C1_0 C -0.1936063591 0.0852823678 0.9726841474 C4 -0.1639421000 3 C10_0 C -0.5264445508 0.2980942914 0.9360421447 C3 -0.1193350000 2 C2_0 C -0.6458035512 0.1456137709 0.7124887496 C3 0.4659746000 2 H0_0 H -0.8401512672 0.0871851264 0.7686928839 H 0.3325750000 0 C0_0 C -0.8346617113 0.4868498491 0.8772504245 C2 0.5043514000 1 H1_0 H -0.2133343235 0.1875957912 1.0185503854 H 0.0677642000 0 H2_0 H -0.0716079812 0.2103530628 0.9583694553 H 0.0677642000 0 H3_0 H -0.1617071761 -0.1908812323 0.9778251748 H 0.0677642000 0 H8_0 H -0.5508663421 0.3926859657 0.9815009099 H 0.1201610000 0 C3_0 C -0.7627919047 0.0088532749 0.6589182328 C3 -0.3694294000 2 C7_0 C -0.4709798078 0.2757790804 0.7030750344 C3 -0.1393062000 2 N2_0 N -0.9780949191 0.6268091002 0.8741269887 N -0.4826460000 1 N1_0 N -0.9400497971 -0.1415163793 0.6631973143 N 0.6580224000 2 C4_0 C -0.7045972560 0.0072863509 0.5997780528 C3 -0.0094750000 2 C6_0 C -0.4160569599 0.2725953158 0.6445394894 C3 -0.1201610000 2 H7_0 H -0.3795038531 0.3881407743 0.7424598389 H 0.1201610000 0 O0_0 O -1.0098139923 -0.1044206400 0.7128441951 O1 -0.3770620000 2 O1_0 O -1.0207280500 -0.3106040700 0.6178272537 O1 -0.3770620000 2 C5_0 C -0.5331701987 0.1376197965 0.5924157603 C3 -0.1201610000 2 H4_0 H -0.7990553696 -0.0994803941 0.5606519692 H 0.1201610000 0 H6_0 H -0.2819410002 0.3832897789 0.6391312062 H 0.1201610000 0 H5_0 H -0.4894494334 0.1363232371 0.5464105617 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2192 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.9068908308 _cell_length_b 8.1160808008 _cell_length_c 16.2950850992 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.4733806346 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1806364159 0.7499061600 0.3291483352 S2 -0.0456008000 3 C8_0 C 0.2057021274 0.9547236943 0.3101469195 C3 0.4517458000 2 C11_0 C 0.1000536414 0.7975547975 0.4029724719 C3 0.0995224000 2 N0_0 N 0.2636701569 1.0161282705 0.2531843923 N -0.5066723000 2 C9_0 C 0.1563803570 1.0563907402 0.3618279782 C3 -0.4854364000 2 C1_0 C 0.0477987841 0.6655997679 0.4464148968 C4 -0.1639421000 3 C10_0 C 0.0961436031 0.9644105414 0.4133694874 C3 -0.1193350000 2 C2_0 C 0.3165970961 0.9406129273 0.1972702715 C3 0.4659746000 2 H0_0 H 0.2690177661 1.1433730725 0.2492315304 H 0.3325750000 0 C0_0 C 0.1652125428 1.2295341202 0.3627075400 C2 0.5043514000 1 H1_0 H -0.0276801632 0.5795770833 0.3966446069 H 0.0677642000 0 H2_0 H -0.0105051251 0.7211109986 0.4839467056 H 0.0677642000 0 H3_0 H 0.1406554511 0.5920539259 0.4933862511 H 0.0677642000 0 H8_0 H 0.0518508019 1.0228486764 0.4569394382 H 0.1201610000 0 C3_0 C 0.3754952368 1.0378234963 0.1460146288 C3 -0.3694294000 2 C7_0 C 0.3169538448 0.7677928721 0.1858639916 C3 -0.1393062000 2 N2_0 N 0.1730590183 1.3735998445 0.3641230174 N -0.4826460000 1 N1_0 N 0.3693657695 1.2141859375 0.1434866491 N 0.6580224000 2 C4_0 C 0.4400644198 0.9621056172 0.0933797507 C3 -0.0094750000 2 C6_0 C 0.3771683796 0.6961763344 0.1314407237 C3 -0.1201610000 2 H7_0 H 0.2696603840 0.6872426701 0.2204160230 H 0.1201610000 0 O0_0 O 0.4210578572 1.2907447846 0.0965195611 O1 -0.3770620000 2 O1_0 O 0.3103832679 1.2900651326 0.1883823682 O1 -0.3770620000 2 C5_0 C 0.4420800878 0.7928973899 0.0859848015 C3 -0.1201610000 2 H4_0 H 0.4873111612 1.0425875291 0.0589445167 H 0.1201610000 0 H6_0 H 0.3747482965 0.5624121388 0.1248213469 H 0.1201610000 0 H5_0 H 0.4916021746 0.7357073907 0.0445450383 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2193 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 11.2409371483 _cell_length_b 8.1867745982 _cell_length_c 13.9032296023 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.9448361002 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5330231171 0.6634774476 0.6294490896 S2 -0.0456008000 3 C8_0 C -0.4919512319 0.8675832592 0.6162281245 C3 0.4517458000 2 C11_0 C -0.6877517535 0.7053410822 0.7075297206 C3 0.0995224000 2 N0_0 N -0.3758553788 0.9339597076 0.5630299505 N -0.5066723000 2 C9_0 C -0.5968612196 0.9650690164 0.6690808776 C3 -0.4854364000 2 C1_0 C -0.7812395290 0.5724399173 0.7510792205 C4 -0.1639421000 3 C10_0 C -0.7065843291 0.8701514170 0.7206441867 C3 -0.1193350000 2 C2_0 C -0.2613810452 0.8646062697 0.5105223169 C3 0.4659746000 2 H0_0 H -0.3699896413 1.0603795950 0.5622097456 H 0.3325750000 0 C0_0 C -0.5917879706 1.1369471402 0.6677180092 C2 0.5043514000 1 H1_0 H -0.8723605809 0.6272307268 0.7961725789 H 0.0677642000 0 H2_0 H -0.7495956377 0.4908845179 0.8003195387 H 0.0677642000 0 H3_0 H -0.7948927021 0.4964303548 0.6906504297 H 0.0677642000 0 H8_0 H -0.7971101795 0.9230074915 0.7660554971 H 0.1201610000 0 C3_0 C -0.1557331255 0.9658193478 0.4554238111 C3 -0.3694294000 2 C7_0 C -0.2397769259 0.6940604421 0.5056301297 C3 -0.1393062000 2 N2_0 N -0.5851090059 1.2796748077 0.6629147970 N -0.4826460000 1 N1_0 N -0.1619233265 1.1406514231 0.4555265947 N 0.6580224000 2 C4_0 C -0.0386564104 0.8959131630 0.3980756288 C3 -0.0094750000 2 C6_0 C -0.1229146823 0.6282408162 0.4505489780 C3 -0.1201610000 2 H7_0 H -0.3160522913 0.6111120502 0.5460566463 H 0.1201610000 0 O0_0 O -0.0696086173 1.2197665741 0.3986099913 O1 -0.3770620000 2 O1_0 O -0.2602942695 1.2118508070 0.5140517239 O1 -0.3770620000 2 C5_0 C -0.0211523066 0.7291298786 0.3953419636 C3 -0.1201610000 2 H4_0 H 0.0371311661 0.9790555220 0.3573140391 H 0.1201610000 0 H6_0 H -0.1110002576 0.4959398092 0.4497684410 H 0.1201610000 0 H5_0 H 0.0705518625 0.6771318594 0.3516679737 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2194 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3566489530 _cell_length_b 13.7308192972 _cell_length_c 11.2701915588 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.5198889169 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5628944149 0.3451572778 0.4872129502 S2 -0.0456008000 3 C8_0 C -0.6024709733 0.2245603735 0.4620730146 C3 0.4517458000 2 C11_0 C -0.7334668945 0.3516700153 0.6272312979 C3 0.0995224000 2 N0_0 N -0.5056779584 0.1651363767 0.3673197017 N -0.5066723000 2 C9_0 C -0.7429504618 0.1909781687 0.5610216079 C3 -0.4854364000 2 C1_0 C -0.7782479139 0.4457512606 0.6967787681 C4 -0.1639421000 3 C10_0 C -0.8147879127 0.2638774431 0.6538830599 C3 -0.1193350000 2 C2_0 C -0.3845103078 0.1874152742 0.2543408485 C3 0.4659746000 2 H0_0 H -0.5212008487 0.0908929592 0.3810821117 H 0.3325750000 0 C0_0 C -0.8032787521 0.0948883352 0.5644249561 C2 0.5043514000 1 H1_0 H -0.8172860764 0.5009142021 0.6410535712 H 0.0677642000 0 H2_0 H -0.6717612769 0.4762486614 0.7213172236 H 0.0677642000 0 H3_0 H -0.8850161943 0.4354445293 0.7844345480 H 0.0677642000 0 H8_0 H -0.9268263755 0.2510006749 0.7356047264 H 0.1201610000 0 C3_0 C -0.2768335370 0.1132438973 0.1791332283 C3 -0.3694294000 2 C7_0 C -0.3600647437 0.2831264293 0.2060107212 C3 -0.1393062000 2 N2_0 N -0.8496732790 0.0144263373 0.5644918985 N -0.4826460000 1 N1_0 N -0.2973503815 0.0123210483 0.2126604235 N 0.6580224000 2 C4_0 C -0.1474066830 0.1369994877 0.0663308934 C3 -0.0094750000 2 C6_0 C -0.2342270528 0.3049729631 0.0933971227 C3 -0.1201610000 2 H7_0 H -0.4473636772 0.3403855264 0.2545236090 H 0.1201610000 0 O0_0 O -0.4302632560 -0.0143730239 0.3002808396 O1 -0.3770620000 2 O1_0 O -0.1874645287 -0.0475754897 0.1544142751 O1 -0.3770620000 2 C5_0 C -0.1252783890 0.2319677348 0.0237199007 C3 -0.1201610000 2 H4_0 H -0.0660497784 0.0789839324 0.0134533605 H 0.1201610000 0 H6_0 H -0.2204408167 0.3794413684 0.0577074570 H 0.1201610000 0 H5_0 H -0.0238370432 0.2497368286 -0.0631861883 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2195 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 13.8968790424 _cell_length_b 10.2987960945 _cell_length_c 8.5646157478 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3479607506 0.3794489579 0.4587173377 S2 -0.0456008000 3 C8_0 C -0.3905451284 0.3529063547 0.2714319716 C3 0.4517458000 2 C11_0 C -0.3676554830 0.2190698283 0.5150964654 C3 0.0995224000 2 N0_0 N -0.3932506906 0.4397645350 0.1500487670 N -0.5066723000 2 C9_0 C -0.4194280884 0.2229960070 0.2557234013 C3 -0.4854364000 2 C1_0 C -0.3491951404 0.1749914185 0.6782004853 C4 -0.1639421000 3 C10_0 C -0.4057293329 0.1486704118 0.3946375498 C3 -0.1193350000 2 C2_0 C -0.3778919252 0.5711880111 0.1446847838 C3 0.4659746000 2 H0_0 H -0.4076914777 0.4027596293 0.0400554080 H 0.3325750000 0 C0_0 C -0.4580223234 0.1718928598 0.1168664175 C2 0.5043514000 1 H1_0 H -0.4005873902 0.2179185854 0.7606292005 H 0.0677642000 0 H2_0 H -0.2764426682 0.1996559897 0.7187644527 H 0.0677642000 0 H3_0 H -0.3577378659 0.0691410480 0.6836327443 H 0.0677642000 0 H8_0 H -0.4278311843 0.0476549393 0.4059766110 H 0.1201610000 0 C3_0 C -0.3723704778 0.6372896675 -0.0027359473 C3 -0.3694294000 2 C7_0 C -0.3669910194 0.6478962955 0.2800329924 C3 -0.1393062000 2 N2_0 N -0.4890773282 0.1278945275 0.0012957842 N -0.4826460000 1 N1_0 N -0.3833179479 0.5719139039 -0.1493815620 N 0.6580224000 2 C4_0 C -0.3550066677 0.7716355412 -0.0093647387 C3 -0.0094750000 2 C6_0 C -0.3490244155 0.7797084993 0.2704070307 C3 -0.1201610000 2 H7_0 H -0.3753058093 0.6043868359 0.3950265333 H 0.1201610000 0 O0_0 O -0.3697097307 0.6325145921 -0.2731292772 O1 -0.3770620000 2 O1_0 O -0.4066787483 0.4526514811 -0.1501481230 O1 -0.3770620000 2 C5_0 C -0.3420699715 0.8428281858 0.1255676963 C3 -0.1201610000 2 H4_0 H -0.3526107158 0.8166433191 -0.1241157231 H 0.1201610000 0 H6_0 H -0.3424120653 0.8345606283 0.3784214211 H 0.1201610000 0 H5_0 H -0.3287283979 0.9468535210 0.1190223202 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2196 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 18.5392772579 _cell_length_b 16.8325746411 _cell_length_c 3.8690165862 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7925712203 0.4292792485 0.8059583976 S2 -0.0456008000 3 C8_0 C -0.8056065821 0.3334918089 0.6544268678 C3 0.4517458000 2 C11_0 C -0.7009940809 0.4282521860 0.7044815883 C3 0.0995224000 2 N0_0 N -0.8674555368 0.2889953469 0.6898484774 N -0.5066723000 2 C9_0 C -0.7409610208 0.3029513621 0.5246300662 C3 -0.4854364000 2 C1_0 C -0.6544826854 0.4983599056 0.7790454098 C4 -0.1639421000 3 C10_0 C -0.6821225186 0.3573947040 0.5562273225 C3 -0.1193350000 2 C2_0 C -0.9374178331 0.3141856548 0.7234778719 C3 0.4659746000 2 H0_0 H -0.8621530319 0.2284631569 0.7262677777 H 0.3325750000 0 C0_0 C -0.7370144537 0.2265871112 0.3757468716 C2 0.5043514000 1 H1_0 H -0.6480000227 0.5077682613 1.0583782432 H 0.0677642000 0 H2_0 H -0.6769443139 0.5534069060 0.6718297412 H 0.0677642000 0 H3_0 H -0.6006417559 0.4889256827 0.6690341830 H 0.0677642000 0 H8_0 H -0.6278088984 0.3450666826 0.4644704029 H 0.1201610000 0 C3_0 C -0.9921931457 0.2629552906 0.8577405180 C3 -0.3694294000 2 C7_0 C -0.9590749859 0.3913890272 0.6253348628 C3 -0.1393062000 2 N2_0 N -0.7351205680 0.1634812762 0.2484211011 N -0.4826460000 1 N1_0 N -0.9770398553 0.1822923351 0.9590227348 N 0.6580224000 2 C4_0 C -1.0631687717 0.2900752064 0.9003174394 C3 -0.0094750000 2 C6_0 C -1.0299666958 0.4160797028 0.6604758749 C3 -0.1201610000 2 H7_0 H -0.9192816098 0.4307933130 0.5092942890 H 0.1201610000 0 O0_0 O -1.0227521561 0.1447205271 1.1293301915 O1 -0.3770620000 2 O1_0 O -0.9175651403 0.1519516674 0.8711115733 O1 -0.3770620000 2 C5_0 C -1.0826254232 0.3661343789 0.8037375814 C3 -0.1201610000 2 H4_0 H -1.1025282702 0.2490943895 1.0074271886 H 0.1201610000 0 H6_0 H -1.0447059469 0.4752434205 0.5703198462 H 0.1201610000 0 H5_0 H -1.1382081043 0.3856364923 0.8352319322 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2197 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.8816252445 _cell_length_b 8.2779371589 _cell_length_c 14.2953755907 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.1189929515 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1551107423 0.2871626933 -0.4946980002 S2 -0.0456008000 3 C8_0 C 0.1438807600 0.1081851382 -0.5565978079 C3 0.4517458000 2 C11_0 C 0.1965685577 0.1930500237 -0.3953937078 C3 0.0995224000 2 N0_0 N 0.1131392232 0.0847400056 -0.6467816545 N -0.5066723000 2 C9_0 C 0.1711478536 -0.0207626094 -0.5005737829 C3 -0.4854364000 2 C1_0 C 0.2226849135 0.2893205819 -0.3101296860 C4 -0.1639421000 3 C10_0 C 0.2009758617 0.0301186558 -0.4094870229 C3 -0.1193350000 2 C2_0 C 0.0941041370 0.1879336502 -0.7204779503 C3 0.4659746000 2 H0_0 H 0.1052642525 -0.0347214727 -0.6678941896 H 0.3325750000 0 C0_0 C 0.1688498777 -0.1800389828 -0.5357831266 C2 0.5043514000 1 H1_0 H 0.1863808623 0.3065253531 -0.2622531668 H 0.0677642000 0 H2_0 H 0.2392493552 0.4092804027 -0.3292993775 H 0.0677642000 0 H3_0 H 0.2641338983 0.2255029374 -0.2707737668 H 0.0677642000 0 H8_0 H 0.2269481478 -0.0519919185 -0.3582724601 H 0.1201610000 0 C3_0 C 0.0666293454 0.1236795278 -0.8106826911 C3 -0.3694294000 2 C7_0 C 0.0995494368 0.3577471533 -0.7131444493 C3 -0.1393062000 2 N2_0 N 0.1649990434 -0.3091775694 -0.5697369804 N -0.4826460000 1 N1_0 N 0.0568812068 -0.0462669562 -0.8269549490 N 0.6580224000 2 C4_0 C 0.0473868620 0.2260582043 -0.8879835252 C3 -0.0094750000 2 C6_0 C 0.0792685290 0.4565671272 -0.7897975637 C3 -0.1201610000 2 H7_0 H 0.1195689118 0.4143336498 -0.6466284963 H 0.1201610000 0 O0_0 O 0.0750050701 -0.1448031831 -0.7601446767 O1 -0.3770620000 2 O1_0 O 0.0306473788 -0.0945810737 -0.9054416541 O1 -0.3770620000 2 C5_0 C 0.0536851772 0.3913859050 -0.8779708406 C3 -0.1201610000 2 H4_0 H 0.0272293088 0.1710651994 -0.9547594655 H 0.1201610000 0 H6_0 H 0.0823477052 0.5872037889 -0.7807046718 H 0.1201610000 0 H5_0 H 0.0388357376 0.4708983906 -0.9377565592 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2198 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.0482358363 _cell_length_b 8.7761347891 _cell_length_c 9.4561621970 _cell_angle_alpha 95.1896084748 _cell_angle_beta 107.7633589706 _cell_angle_gamma 102.5200663273 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4855598647 0.3357741574 0.6588825075 S2 -0.0456008000 3 C8_0 C 0.4681269661 0.2632116943 0.8192949955 C3 0.4517458000 2 C11_0 C 0.3154037365 0.1770004370 0.5388440846 C3 0.0995224000 2 N0_0 N 0.5696741921 0.3271915118 0.9659264359 N -0.5066723000 2 C9_0 C 0.3329010178 0.1204990440 0.7791027199 C3 -0.4854364000 2 C1_0 C 0.2598836127 0.1715102713 0.3724210266 C4 -0.1639421000 3 C10_0 C 0.2492965657 0.0728388533 0.6197928642 C3 -0.1193350000 2 C2_0 C 0.7166641352 0.4544892045 1.0286776328 C3 0.4659746000 2 H0_0 H 0.5434421351 0.2614824192 1.0455420929 H 0.3325750000 0 C0_0 C 0.2877056937 0.0371696222 0.8882402951 C2 0.5043514000 1 H1_0 H 0.1999022262 0.2698816060 0.3397520926 H 0.0677642000 0 H2_0 H 0.1566447219 0.0609512681 0.3158266508 H 0.0677642000 0 H3_0 H 0.3734843106 0.1767023110 0.3299343083 H 0.0677642000 0 H8_0 H 0.1454848628 -0.0373224205 0.5688632859 H 0.1201610000 0 C3_0 C 0.8288938219 0.4701753884 1.1821477088 C3 -0.3694294000 2 C7_0 C 0.7676488760 0.5735468487 0.9480901850 C3 -0.1393062000 2 N2_0 N 0.2521223523 -0.0276196183 0.9823455033 N -0.4826460000 1 N1_0 N 0.7923096491 0.3554504096 1.2747506254 N 0.6580224000 2 C4_0 C 0.9836565887 0.5966770843 1.2473642144 C3 -0.0094750000 2 C6_0 C 0.9199407389 0.6980722729 1.0142273280 C3 -0.1201610000 2 H7_0 H 0.6832039088 0.5700309785 0.8329114489 H 0.1201610000 0 O0_0 O 0.9174751499 0.3443046687 1.3868171108 O1 -0.3770620000 2 O1_0 O 0.6334348425 0.2682445829 1.2403312674 O1 -0.3770620000 2 C5_0 C 1.0295393991 0.7103543405 1.1643602537 C3 -0.1201610000 2 H4_0 H 1.0629689577 0.6032208552 1.3648165676 H 0.1201610000 0 H6_0 H 0.9552554920 0.7893189788 0.9500145424 H 0.1201610000 0 H5_0 H 1.1493999784 0.8087044143 1.2137077222 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2199 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 7.6614558675 _cell_length_b 13.5196531017 _cell_length_c 11.9127650996 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2094394308 0.4251080099 0.2915076580 S2 -0.0456008000 3 C8_0 C -0.2911963925 0.5431746860 0.3084398843 C3 0.4517458000 2 C11_0 C -0.2089218558 0.4332276295 0.1459998879 C3 0.0995224000 2 N0_0 N -0.3302699080 0.5886994137 0.4079075914 N -0.5066723000 2 C9_0 C -0.3173701114 0.5872208818 0.2029654443 C3 -0.4854364000 2 C1_0 C -0.1500026866 0.3468898012 0.0779693051 C4 -0.1639421000 3 C10_0 C -0.2697525435 0.5235917860 0.1121148078 C3 -0.1193350000 2 C2_0 C -0.3031375829 0.5604195697 0.5169904470 C3 0.4659746000 2 H0_0 H -0.3877669250 0.6578896930 0.4033979406 H 0.3325750000 0 C0_0 C -0.3885323549 0.6825138896 0.1896221106 C2 0.5043514000 1 H1_0 H -0.1352491137 0.3675852841 -0.0104990189 H 0.0677642000 0 H2_0 H -0.2451797123 0.2859617201 0.0826838765 H 0.0677642000 0 H3_0 H -0.0237743790 0.3183515647 0.1075124444 H 0.0677642000 0 H8_0 H -0.2808819843 0.5456645004 0.0246050370 H 0.1201610000 0 C3_0 C -0.3674357094 0.6200774097 0.6076908701 C3 -0.3694294000 2 C7_0 C -0.2150113564 0.4726347646 0.5470821079 C3 -0.1393062000 2 N2_0 N -0.4507436422 0.7611901519 0.1790462758 N -0.4826460000 1 N1_0 N -0.4698042408 0.7073815789 0.5899755130 N 0.6580224000 2 C4_0 C -0.3370989681 0.5930267064 0.7199342688 C3 -0.0094750000 2 C6_0 C -0.1880093209 0.4467977080 0.6581196038 C3 -0.1201610000 2 H7_0 H -0.1613912716 0.4243519009 0.4829378718 H 0.1201610000 0 O0_0 O -0.4873066449 0.7413371344 0.4912731626 O1 -0.3770620000 2 O1_0 O -0.5416738312 0.7481064768 0.6717475319 O1 -0.3770620000 2 C5_0 C -0.2473425585 0.5074833063 0.7456282538 C3 -0.1201610000 2 H4_0 H -0.3877893794 0.6416752229 0.7848409044 H 0.1201610000 0 H6_0 H -0.1175127889 0.3790025867 0.6775666584 H 0.1201610000 0 H5_0 H -0.2225735459 0.4869043656 0.8325024124 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2200 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 10.7632022810 _cell_length_b 12.6020648291 _cell_length_c 18.2450009105 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.7914809411 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5653994014 0.1209727617 -0.6131701462 S2 -0.0456008000 3 C8_0 C -0.6125271642 0.2433397881 -0.5787658561 C3 0.4517458000 2 C11_0 C -0.6729425428 0.1212101069 -0.6786101611 C3 0.0995224000 2 N0_0 N -0.5682268096 0.2975921860 -0.5216057246 N -0.5066723000 2 C9_0 C -0.7093789108 0.2829026190 -0.6177822828 C3 -0.4854364000 2 C1_0 C -0.6807916886 0.0278488775 -0.7286176227 C4 -0.1639421000 3 C10_0 C -0.7423328793 0.2125018608 -0.6741682126 C3 -0.1193350000 2 C2_0 C -0.4802198982 0.2739070647 -0.4745779843 C3 0.4659746000 2 H0_0 H -0.6094425143 0.3704821187 -0.5085218442 H 0.3325750000 0 C0_0 C -0.7677704253 0.3805392671 -0.5994627236 C2 0.5043514000 1 H1_0 H -0.7768833845 -0.0026262811 -0.7259274449 H 0.0677642000 0 H2_0 H -0.6208735032 -0.0374012341 -0.7131763549 H 0.0677642000 0 H3_0 H -0.6520065840 0.0486211397 -0.7861808977 H 0.0677642000 0 H8_0 H -0.8166924325 0.2295900614 -0.7090488890 H 0.1201610000 0 C3_0 C -0.4579782825 0.3462885112 -0.4163452621 C3 -0.3694294000 2 C7_0 C -0.4081256959 0.1801100792 -0.4795920118 C3 -0.1393062000 2 N2_0 N -0.8152467341 0.4613329720 -0.5816806448 N -0.4826460000 1 N1_0 N -0.5259151684 0.4433184045 -0.4039164709 N 0.6580224000 2 C4_0 C -0.3671185256 0.3241273729 -0.3677610283 C3 -0.0094750000 2 C6_0 C -0.3191232229 0.1600413227 -0.4313114833 C3 -0.1201610000 2 H7_0 H -0.4195892110 0.1217341928 -0.5223718339 H 0.1201610000 0 O0_0 O -0.5051362006 0.5012917359 -0.3510422948 O1 -0.3770620000 2 O1_0 O -0.6074166848 0.4685493151 -0.4470313360 O1 -0.3770620000 2 C5_0 C -0.2974987955 0.2321534885 -0.3749624793 C3 -0.1201610000 2 H4_0 H -0.3534558816 0.3829724677 -0.3257120939 H 0.1201610000 0 H6_0 H -0.2636386640 0.0878209921 -0.4381533501 H 0.1201610000 0 H5_0 H -0.2252258725 0.2161818326 -0.3382791574 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2201 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6223694683 _cell_length_b 7.9226243074 _cell_length_c 22.4476032074 _cell_angle_alpha 90.5804527623 _cell_angle_beta 94.8443216047 _cell_angle_gamma 63.6208985491 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6365273989 0.1665734681 0.0581506113 S2 -0.0456008000 3 C8_0 C 0.7874458503 -0.0274867673 0.0203725820 C3 0.4517458000 2 C11_0 C 0.7519369764 0.0663019442 0.1275632383 C3 0.0995224000 2 N0_0 N 0.7803633102 -0.0504390126 -0.0402122641 N -0.5066723000 2 C9_0 C 0.9259022541 -0.1653739230 0.0611285959 C3 -0.4854364000 2 C1_0 C 0.6804467823 0.1751527620 0.1825543245 C4 -0.1639421000 3 C10_0 C 0.9021140095 -0.1099146605 0.1217828112 C3 -0.1193350000 2 C2_0 C 0.6587789588 0.0641182827 -0.0866736142 C3 0.4659746000 2 H0_0 H 0.8807553411 -0.1784937986 -0.0553419601 H 0.3325750000 0 C0_0 C 1.0745708102 -0.3355401345 0.0425342901 C2 0.5043514000 1 H1_0 H 0.5277560021 0.2838689315 0.1745780871 H 0.0677642000 0 H2_0 H 0.7695317796 0.2471029006 0.1983222448 H 0.0677642000 0 H3_0 H 0.6856883996 0.0807899881 0.2188891357 H 0.0677642000 0 H8_0 H 0.9934999509 -0.2016809034 0.1592264448 H 0.1201610000 0 C3_0 C 0.6843564881 0.0021528201 -0.1470920217 C3 -0.3694294000 2 C7_0 C 0.5034894904 0.2442709862 -0.0789025785 C3 -0.1393062000 2 N2_0 N 1.1993879665 -0.4729363044 0.0254130714 N -0.4826460000 1 N1_0 N 0.8280865353 -0.1813719860 -0.1614161777 N 0.6580224000 2 C4_0 C 0.5646936789 0.1195306314 -0.1956143559 C3 -0.0094750000 2 C6_0 C 0.3851450939 0.3553739453 -0.1272169023 C3 -0.1201610000 2 H7_0 H 0.4704874123 0.2994118009 -0.0345089948 H 0.1201610000 0 O0_0 O 0.9454644669 -0.2908643715 -0.1197665040 O1 -0.3770620000 2 O1_0 O 0.8356286709 -0.2315933138 -0.2144212902 O1 -0.3770620000 2 C5_0 C 0.4159090932 0.2956717750 -0.1862985615 C3 -0.1201610000 2 H4_0 H 0.5939688594 0.0658458979 -0.2403215853 H 0.1201610000 0 H6_0 H 0.2634607922 0.4905927068 -0.1187467356 H 0.1201610000 0 H5_0 H 0.3229206103 0.3851530471 -0.2241173626 H 0.1201610000 0 H8_1 H 1.0252404375 -0.0625072310 0.2524420066 H 0.1201610000 0 C10_1 C 1.0859892681 -0.0881025913 0.2988165641 C3 -0.1193350000 2 C9_1 C 1.0619770416 0.0604335219 0.3389387965 C3 -0.4854364000 2 C11_1 C 1.1917518613 -0.2646054095 0.3244573313 C3 0.0995224000 2 C0_1 C 0.9445052510 0.2539124574 0.3253379538 C2 0.5043514000 1 C8_1 C 1.1567683909 -0.0081255662 0.3960928066 C3 0.4517458000 2 S0_1 S 1.2642902930 -0.2510728191 0.3990489351 S2 -0.0456008000 3 C1_1 C 1.2497871164 -0.4524751432 0.2971651864 C4 -0.1639421000 3 N2_1 N 0.8410058965 0.4143807345 0.3152994521 N -0.4826460000 1 N0_1 N 1.1678200690 0.1061345581 0.4409238960 N -0.5066723000 2 H1_1 H 1.4077009905 -0.5214579683 0.2905350318 H 0.0677642000 0 H2_1 H 1.2189502000 -0.5472838838 0.3251684742 H 0.0677642000 0 H3_1 H 1.1668045331 -0.4375539001 0.2535635961 H 0.0677642000 0 C2_1 C 1.2356929757 0.0681675411 0.5001203285 C3 0.4659746000 2 H0_1 H 1.1310394684 0.2445766134 0.4290041109 H 0.3325750000 0 C3_1 C 1.2602433013 0.2086425122 0.5358634704 C3 -0.3694294000 2 C7_1 C 1.2829206735 -0.1058643365 0.5291592798 C3 -0.1393062000 2 N1_1 N 1.2318493684 0.3854177157 0.5108629048 N 0.6580224000 2 C4_1 C 1.3183736007 0.1764400428 0.5974989363 C3 -0.0094750000 2 C6_1 C 1.3471526071 -0.1374532466 0.5894054176 C3 -0.1201610000 2 H7_1 H 1.2632334897 -0.2170985096 0.5051876522 H 0.1201610000 0 O0_1 O 1.2725789877 0.4948813317 0.5427435481 O1 -0.3770620000 2 O1_1 O 1.1671244745 0.4270169085 0.4562900088 O1 -0.3770620000 2 C5_1 C 1.3633129653 0.0040757670 0.6242661961 C3 -0.1201610000 2 H4_1 H 1.3244876627 0.2914846342 0.6230375112 H 0.1201610000 0 H6_1 H 1.3798982948 -0.2738433064 0.6096545605 H 0.1201610000 0 H5_1 H 1.4089588602 -0.0206940054 0.6719665387 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2202 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 59.5004130153 _cell_length_b 9.9215999552 _cell_length_c 8.2165192223 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4206033559 0.2882754154 -0.0292838745 S2 -0.0456008000 3 C8_0 C -0.4275820622 0.2558311289 0.1708582673 C3 0.4517458000 2 C11_0 C -0.4018821290 0.4159589238 0.0227861712 C3 0.0995224000 2 N0_0 N -0.4424212719 0.1610552374 0.2268887719 N -0.5066723000 2 C9_0 C -0.4151861355 0.3406102854 0.2744960613 C3 -0.4854364000 2 C1_0 C -0.3901333607 0.4943417516 -0.1071788261 C4 -0.1639421000 3 C10_0 C -0.4007586548 0.4308080148 0.1882289559 C3 -0.1193350000 2 C2_0 C -0.4555443790 0.0686900943 0.1471074032 C3 0.4659746000 2 H0_0 H -0.4440192733 0.1515511476 0.3520611742 H 0.3325750000 0 C0_0 C -0.4164882378 0.3325254709 0.4451227137 C2 0.5043514000 1 H1_0 H -0.3717854632 0.4837424815 -0.0984444774 H 0.0677642000 0 H2_0 H -0.3939466924 0.6021848868 -0.0953860598 H 0.0677642000 0 H3_0 H -0.3953767568 0.4617585231 -0.2288050893 H 0.0677642000 0 H8_0 H -0.3901712368 0.5047391858 0.2491123756 H 0.1201610000 0 C3_0 C -0.4679266599 -0.0303425607 0.2377380328 C3 -0.3694294000 2 C7_0 C -0.4575630017 0.0636196747 -0.0240888159 C3 -0.1393062000 2 N2_0 N -0.4172837771 0.3225001812 0.5871103717 N -0.4826460000 1 N1_0 N -0.4686743389 -0.0316673939 0.4120473908 N 0.6580224000 2 C4_0 C -0.4798982386 -0.1325854717 0.1569857934 C3 -0.0094750000 2 C6_0 C -0.4698431297 -0.0361880575 -0.1010427424 C3 -0.1201610000 2 H7_0 H -0.4494213488 0.1394237974 -0.0991729584 H 0.1201610000 0 O0_0 O -0.4576789441 0.0557874390 0.4915381388 O1 -0.3770620000 2 O1_0 O -0.4801191938 -0.1191001629 0.4834509669 O1 -0.3770620000 2 C5_0 C -0.4807443293 -0.1370156027 -0.0106364448 C3 -0.1201610000 2 H4_0 H -0.4884267914 -0.2080821909 0.2302017486 H 0.1201610000 0 H6_0 H -0.4708464038 -0.0357978963 -0.2335867508 H 0.1201610000 0 H5_0 H -0.4901549413 -0.2170477698 -0.0699986870 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2203 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8023324839 _cell_length_b 7.8638468754 _cell_length_c 11.4685289480 _cell_angle_alpha 76.8940583823 _cell_angle_beta 92.2289260125 _cell_angle_gamma 64.0092587184 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6684216014 0.6645525796 0.3639423730 S2 -0.0456008000 3 C8_0 C 0.8371037951 0.4326942032 0.4476558044 C3 0.4517458000 2 C11_0 C 0.7559809984 0.6300958783 0.2294143361 C3 0.0995224000 2 N0_0 N 0.8595197576 0.3511576102 0.5696763884 N -0.5066723000 2 C9_0 C 0.9569573314 0.3330406205 0.3720336261 C3 -0.4854364000 2 C1_0 C 0.6661500209 0.7920476821 0.1149904829 C4 -0.1639421000 3 C10_0 C 0.9075732609 0.4467647537 0.2483808130 C3 -0.1193350000 2 C2_0 C 0.7601605590 0.4206859395 0.6582160318 C3 0.4659746000 2 H0_0 H 0.9680251844 0.2089042849 0.6029536919 H 0.3325750000 0 C0_0 C 1.1137564856 0.1442365718 0.4169268339 C2 0.5043514000 1 H1_0 H 0.6900033300 0.9186723115 0.1189357233 H 0.0677642000 0 H2_0 H 0.5092727219 0.8451279241 0.0958599413 H 0.0677642000 0 H3_0 H 0.7304672922 0.7401780009 0.0385176369 H 0.0677642000 0 H8_0 H 0.9838965516 0.3913819121 0.1770993434 H 0.1201610000 0 C3_0 C 0.8011400437 0.2938488590 0.7781699311 C3 -0.3694294000 2 C7_0 C 0.6124867877 0.6151319182 0.6378795053 C3 -0.1393062000 2 N2_0 N 1.2459524258 -0.0112273714 0.4566501521 N -0.4826460000 1 N1_0 N 0.9313076302 0.0876469305 0.8075293432 N 0.6580224000 2 C4_0 C 0.7110469858 0.3656585743 0.8725369288 C3 -0.0094750000 2 C6_0 C 0.5225118261 0.6828524918 0.7312496339 C3 -0.1201610000 2 H7_0 H 0.5653166129 0.7176542680 0.5480775756 H 0.1201610000 0 O0_0 O 1.0609756222 0.0262817398 0.7427503065 O1 -0.3770620000 2 O1_0 O 0.9130689807 -0.0261031437 0.8957886951 O1 -0.3770620000 2 C5_0 C 0.5750234680 0.5602009039 0.8502141857 C3 -0.1201610000 2 H4_0 H 0.7559967771 0.2639320678 0.9628771234 H 0.1201610000 0 H6_0 H 0.4088750288 0.8339540580 0.7105385685 H 0.1201610000 0 H5_0 H 0.5078873687 0.6172690344 0.9235984410 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2204 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 14.9877221361 _cell_length_b 3.8697199152 _cell_length_c 20.8184123237 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3259446612 0.4686301961 0.4584953511 S2 -0.0456008000 3 C8_0 C -0.4313038535 0.6302409030 0.4738831153 C3 0.4517458000 2 C11_0 C -0.3365519685 0.5340807511 0.3763871257 C3 0.0995224000 2 N0_0 N -0.4740590593 0.6274696433 0.5326202795 N -0.5066723000 2 C9_0 C -0.4723688052 0.7342262063 0.4168975243 C3 -0.4854364000 2 C1_0 C -0.2629804824 0.4386047393 0.3317494381 C4 -0.1639421000 3 C10_0 C -0.4178548413 0.6760012283 0.3617218328 C3 -0.1193350000 2 C2_0 C -0.4417375584 0.7138601313 0.5919572205 C3 0.4659746000 2 H0_0 H -0.5407789464 0.5606926929 0.5337219907 H 0.3325750000 0 C0_0 C -0.5569198279 0.8942139907 0.4167744642 C2 0.5043514000 1 H1_0 H -0.2002831973 0.5648939661 0.3457234735 H 0.0677642000 0 H2_0 H -0.2807591698 0.5135863898 0.2826410486 H 0.0677642000 0 H3_0 H -0.2509830238 0.1588627245 0.3328375766 H 0.0677642000 0 H8_0 H -0.4374244959 0.7418615682 0.3128925582 H 0.1201610000 0 C3_0 C -0.4955131322 0.6688077305 0.6481997220 C3 -0.3694294000 2 C7_0 C -0.3554297286 0.8536613465 0.6008639840 C3 -0.1393062000 2 N2_0 N -0.6261506362 1.0340652530 0.4185052336 N -0.4826460000 1 N1_0 N -0.5819502988 0.5105579904 0.6459840601 N 0.6580224000 2 C4_0 C -0.4639610073 0.7716691048 0.7088975175 C3 -0.0094750000 2 C6_0 C -0.3257405504 0.9537012210 0.6609149250 C3 -0.1201610000 2 H7_0 H -0.3120986504 0.8877220985 0.5593845932 H 0.1201610000 0 O0_0 O -0.6181888698 0.4510066589 0.5922006557 O1 -0.3770620000 2 O1_0 O -0.6195392216 0.4303669425 0.6974587228 O1 -0.3770620000 2 C5_0 C -0.3803751999 0.9165234596 0.7154734552 C3 -0.1201610000 2 H4_0 H -0.5078471415 0.7349625250 0.7499578348 H 0.1201610000 0 H6_0 H -0.2591963094 1.0643500260 0.6655294880 H 0.1201610000 0 H5_0 H -0.3572283596 1.0003229108 0.7624868002 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2205 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 20.9847148221 _cell_length_b 3.8038900141 _cell_length_c 15.0876197240 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.4728248677 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8235005665 0.0065076317 -0.3684864340 S2 -0.0456008000 3 C8_0 C -0.8050444052 0.1421494941 -0.4715362534 C3 0.4517458000 2 C11_0 C -0.9050138347 0.0833664550 -0.3981052987 C3 0.0995224000 2 N0_0 N -0.7451446893 0.1297999266 -0.4995836098 N -0.5066723000 2 C9_0 C -0.8608018474 0.2402812677 -0.5269295970 C3 -0.4854364000 2 C1_0 C -0.9516614838 0.0243084708 -0.3331315729 C4 -0.1639421000 3 C10_0 C -0.9172222324 0.2051552315 -0.4840493851 C3 -0.1193350000 2 C2_0 C -0.6864693558 0.2181363087 -0.4542485601 C3 0.4659746000 2 H0_0 H -0.7422531607 0.0665285822 -0.5655891671 H 0.3325750000 0 C0_0 C -0.8595324920 0.3708619964 -0.6140740879 C2 0.5043514000 1 H1_0 H -0.9356475092 0.1569705166 -0.2695233486 H 0.0677642000 0 H2_0 H -0.9567571247 -0.2559635106 -0.3180899473 H 0.0677642000 0 H3_0 H -0.9989845797 0.1273621072 -0.3606360200 H 0.0677642000 0 H8_0 H -0.9650431290 0.2744140798 -0.5158988008 H 0.1201610000 0 C3_0 C -0.6293979929 0.1866030955 -0.4964143796 C3 -0.3694294000 2 C7_0 C -0.6791281012 0.3490561548 -0.3659169099 C3 -0.1393062000 2 N2_0 N -0.8577509354 0.4821213373 -0.6860760235 N -0.4826460000 1 N1_0 N -0.6301460554 0.0562503462 -0.5859169589 N 0.6580224000 2 C4_0 C -0.5692528835 0.2819722013 -0.4505734176 C3 -0.0094750000 2 C6_0 C -0.6195084634 0.4445775372 -0.3223469737 C3 -0.1201610000 2 H7_0 H -0.7213033999 0.3794065551 -0.3315650488 H 0.1201610000 0 O0_0 O -0.6832781431 -0.0218089844 -0.6314766046 O1 -0.3770620000 2 O1_0 O -0.5783703847 0.0206628904 -0.6172150175 O1 -0.3770620000 2 C5_0 C -0.5638809412 0.4110876537 -0.3644815252 C3 -0.1201610000 2 H4_0 H -0.5272390125 0.2500162968 -0.4849115765 H 0.1201610000 0 H6_0 H -0.6162155394 0.5484142107 -0.2546147832 H 0.1201610000 0 H5_0 H -0.5168971927 0.4863307494 -0.3306200462 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2206 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.2913870161 _cell_length_b 8.0230717565 _cell_length_c 17.7965107537 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.7372321829 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4831979203 0.9730804466 -0.8520183912 S2 -0.0456008000 3 C8_0 C 0.4585525695 1.1807736588 -0.8380105610 C3 0.4517458000 2 C11_0 C 0.5588554251 1.0165781594 -0.9282848401 C3 0.0995224000 2 N0_0 N 0.4023775943 1.2481378069 -0.7820135365 N -0.5066723000 2 C9_0 C 0.5068979618 1.2799883171 -0.8921011093 C3 -0.4854364000 2 C1_0 C 0.6080345247 0.8804751752 -0.9689958385 C4 -0.1639421000 3 C10_0 C 0.5635158474 1.1842921470 -0.9423727201 C3 -0.1193350000 2 C2_0 C 0.3460985160 1.1770941365 -0.7275828990 C3 0.4659746000 2 H0_0 H 0.4019542390 1.3770817932 -0.7768808288 H 0.3325750000 0 C0_0 C 0.4964456665 1.4535635284 -0.8960512389 C2 0.5043514000 1 H1_0 H 0.5728660896 0.7972777649 -0.9984944428 H 0.0677642000 0 H2_0 H 0.6346898776 0.8026750632 -0.9296699870 H 0.0677642000 0 H3_0 H 0.6553661395 0.9345928763 -1.0111890561 H 0.0677642000 0 H8_0 H 0.6047979836 1.2401739423 -0.9886687008 H 0.1201610000 0 C3_0 C 0.3001303110 1.2794057181 -0.6701795281 C3 -0.3694294000 2 C7_0 C 0.3301706611 1.0040780157 -0.7237734619 C3 -0.1393062000 2 N2_0 N 0.4845754856 1.5970588254 -0.8981649071 N -0.4826460000 1 N1_0 N 0.3109040795 1.4559370998 -0.6661073414 N 0.6580224000 2 C4_0 C 0.2425650007 1.2084563232 -0.6134276503 C3 -0.0094750000 2 C6_0 C 0.2731612163 0.9372666401 -0.6673276614 C3 -0.1201610000 2 H7_0 H 0.3629274591 0.9201708628 -0.7658423563 H 0.1201610000 0 O0_0 O 0.2726242240 1.5355232088 -0.6114146077 O1 -0.3770620000 2 O1_0 O 0.3585868030 1.5291552675 -0.7179772937 O1 -0.3770620000 2 C5_0 C 0.2286846919 1.0391363633 -0.6115020169 C3 -0.1201610000 2 H4_0 H 0.2100489298 1.2927038435 -0.5714911960 H 0.1201610000 0 H6_0 H 0.2641290270 0.8027916966 -0.6658392193 H 0.1201610000 0 H5_0 H 0.1841171769 0.9853263616 -0.5671749187 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2207 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.1221151011 _cell_length_b 7.4109831977 _cell_length_c 40.5866832120 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2646486760 0.4572334033 0.3442567990 S2 -0.0456008000 3 C8_0 C -0.0595251368 0.4503637300 0.3555844753 C3 0.4517458000 2 C11_0 C -0.2198234606 0.5469947932 0.3057033309 C3 0.0995224000 2 N0_0 N 0.0049652471 0.3833145878 0.3841728425 N -0.5066723000 2 C9_0 C 0.0395481250 0.5212830108 0.3303695961 C3 -0.4854364000 2 C1_0 C -0.3514991311 0.5854474017 0.2810905520 C4 -0.1639421000 3 C10_0 C -0.0541414165 0.5740386608 0.3022489953 C3 -0.1193350000 2 C2_0 C -0.0659386571 0.3066441884 0.4113222807 C3 0.4659746000 2 H0_0 H 0.1324176548 0.3796370041 0.3857285473 H 0.3325750000 0 C0_0 C 0.2120399521 0.5333622939 0.3326836316 C2 0.5043514000 1 H1_0 H -0.4425665454 0.6820121478 0.2905304126 H 0.0677642000 0 H2_0 H -0.4191091191 0.4625425888 0.2741762229 H 0.0677642000 0 H3_0 H -0.2943844492 0.6420393496 0.2588353436 H 0.0677642000 0 H8_0 H 0.0010365612 0.6306216396 0.2801370085 H 0.1201610000 0 C3_0 C 0.0362199903 0.2345359094 0.4370024683 C3 -0.3694294000 2 C7_0 C -0.2380133988 0.2941173949 0.4160780161 C3 -0.1393062000 2 N2_0 N 0.3556697871 0.5420498882 0.3348755546 N -0.4826460000 1 N1_0 N 0.2118650889 0.2255575458 0.4345126455 N 0.6580224000 2 C4_0 C -0.0338406359 0.1657493305 0.4660759310 C3 -0.0094750000 2 C6_0 C -0.3042505398 0.2228141359 0.4446508977 C3 -0.1201610000 2 H7_0 H -0.3221355825 0.3445976447 0.3973995969 H 0.1201610000 0 O0_0 O 0.2844131366 0.2996535581 0.4103434535 O1 -0.3770620000 2 O1_0 O 0.2912865321 0.1433796344 0.4561919213 O1 -0.3770620000 2 C5_0 C -0.2024145649 0.1603721454 0.4701943469 C3 -0.1201610000 2 H4_0 H 0.0499395297 0.1171667046 0.4849825254 H 0.1201610000 0 H6_0 H -0.4377785241 0.2158393908 0.4471216782 H 0.1201610000 0 H5_0 H -0.2553056593 0.1061556011 0.4927720042 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2208 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 19.5570718276 _cell_length_b 8.2367210043 _cell_length_c 15.2036312712 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5387058490 0.9823237702 0.3916716578 S2 -0.0456008000 3 C8_0 C 0.5546858921 0.7777083794 0.4059588774 C3 0.4517458000 2 C11_0 C 0.4562438660 0.9476017339 0.3536555156 C3 0.0995224000 2 N0_0 N 0.6124868875 0.7148435322 0.4464925000 N -0.5066723000 2 C9_0 C 0.4973123840 0.6867698423 0.3828866358 C3 -0.4854364000 2 C1_0 C 0.4114123838 1.0852269454 0.3264127766 C4 -0.1639421000 3 C10_0 C 0.4414092590 0.7846650005 0.3538534141 C3 -0.1193350000 2 C2_0 C 0.6794439547 0.7452521482 0.4254996651 C3 0.4659746000 2 H0_0 H 0.6062730716 0.6393962076 0.4998515296 H 0.3325750000 0 C0_0 C 0.4985746728 0.5158583665 0.3881453035 C2 0.5043514000 1 H1_0 H 0.4364706611 1.1642688765 0.2780977815 H 0.0677642000 0 H2_0 H 0.3979788311 1.1624647686 0.3825633474 H 0.0677642000 0 H3_0 H 0.3637768199 1.0386681245 0.2983482488 H 0.0677642000 0 H8_0 H 0.3922864123 0.7346915450 0.3339656889 H 0.1201610000 0 C3_0 C 0.7346019879 0.6933760587 0.4804410483 C3 -0.3694294000 2 C7_0 C 0.6971293944 0.8267628340 0.3469013635 C3 -0.1393062000 2 N2_0 N 0.5028095281 0.3744495562 0.3935650094 N -0.4826460000 1 N1_0 N 0.7234841750 0.6049701425 0.5606599294 N 0.6580224000 2 C4_0 C 0.8028784146 0.7259253818 0.4570465655 C3 -0.0094750000 2 C6_0 C 0.7645759678 0.8557371617 0.3242190025 C3 -0.1201610000 2 H7_0 H 0.6560303797 0.8642974857 0.3031730786 H 0.1201610000 0 O0_0 O 0.6634510843 0.5615131766 0.5809152597 O1 -0.3770620000 2 O1_0 O 0.7733519033 0.5721577618 0.6086104293 O1 -0.3770620000 2 C5_0 C 0.8181630189 0.8062841192 0.3797550234 C3 -0.1201610000 2 H4_0 H 0.8429631477 0.6853721680 0.5015172005 H 0.1201610000 0 H6_0 H 0.7755015650 0.9162442509 0.2619407940 H 0.1201610000 0 H5_0 H 0.8712743793 0.8294719761 0.3624175244 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2209 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.0502812221 _cell_length_b 4.0034434103 _cell_length_c 17.4323621075 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9456904531 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1092450710 0.4066991821 0.3285780923 S2 -0.0456008000 3 C8_0 C 0.1035660235 0.4839138149 0.2330678071 C3 0.4517458000 2 C11_0 C 0.0657609455 0.5943819736 0.3629421107 C3 0.0995224000 2 N0_0 N 0.1279368132 0.3970468084 0.1682397596 N -0.5066723000 2 C9_0 C 0.0692388298 0.6598382871 0.2290151127 C3 -0.4854364000 2 C1_0 C 0.0524298097 0.6119358809 0.4471332350 C4 -0.1639421000 3 C10_0 C 0.0481249981 0.7172708833 0.3031041965 C3 -0.1193350000 2 C2_0 C 0.1618766393 0.2250080631 0.1588615309 C3 0.4659746000 2 H0_0 H 0.1200010530 0.4710776379 0.1154312266 H 0.3325750000 0 C0_0 C 0.0579254133 0.7816856409 0.1595001927 C2 0.5043514000 1 H1_0 H 0.0498822379 0.3643071068 0.4743605511 H 0.0677642000 0 H2_0 H 0.0241193164 0.7323061762 0.4557923883 H 0.0677642000 0 H3_0 H 0.0720662466 0.7571389125 0.4785884585 H 0.0677642000 0 H8_0 H 0.0209329785 0.8508317062 0.3119359938 H 0.1201610000 0 C3_0 C 0.1821015139 0.1719871457 0.0830614609 C3 -0.3694294000 2 C7_0 C 0.1789581842 0.0896152036 0.2215185894 C3 -0.1393062000 2 N2_0 N 0.0484984392 0.8941932089 0.1027276206 N -0.4826460000 1 N1_0 N 0.1681298978 0.2900247964 0.0137433432 N 0.6580224000 2 C4_0 C 0.2176001315 0.0050041963 0.0734242027 C3 -0.0094750000 2 C6_0 C 0.2136637538 -0.0784368783 0.2102868628 C3 -0.1201610000 2 H7_0 H 0.1645748342 0.1137358469 0.2801402087 H 0.1201610000 0 O0_0 O 0.1866426589 0.2260802260 -0.0503390496 O1 -0.3770620000 2 O1_0 O 0.1373174569 0.4594193848 0.0194746166 O1 -0.3770620000 2 C5_0 C 0.2337888527 -0.1185757880 0.1359807783 C3 -0.1201610000 2 H4_0 H 0.2318278615 -0.0203683691 0.0147237122 H 0.1201610000 0 H6_0 H 0.2252659015 -0.1803984938 0.2606031066 H 0.1201610000 0 H5_0 H 0.2614938688 -0.2451566834 0.1272811171 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2210 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.3611773669 _cell_length_b 7.1392090987 _cell_length_c 14.7162171702 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.7907534219 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7565588328 0.5295298901 0.1671467403 S2 -0.0456008000 3 C8_0 C -0.7680438689 0.3459802253 0.0939872433 C3 0.4517458000 2 C11_0 C -0.6132285922 0.4887616465 0.1501472412 C3 0.0995224000 2 N0_0 N -0.8620160182 0.2985696165 0.0673901207 N -0.5066723000 2 C9_0 C -0.6629547344 0.2561058821 0.0582333310 C3 -0.4854364000 2 C1_0 C -0.5475099412 0.6100948946 0.1975464282 C4 -0.1639421000 3 C10_0 C -0.5758470926 0.3400292425 0.0905077946 C3 -0.1193350000 2 C2_0 C -0.9741675021 0.3419440566 0.1073034656 C3 0.4659746000 2 H0_0 H -0.8494717203 0.2212906584 0.0055107618 H 0.3325750000 0 C0_0 C -0.6475258419 0.0996878712 -0.0026541250 C2 0.5043514000 1 H1_0 H -0.5803158401 0.6028057265 0.2755747850 H 0.0677642000 0 H2_0 H -0.5481469995 0.7576644316 0.1762357981 H 0.0677642000 0 H3_0 H -0.4588482776 0.5639784696 0.1760669741 H 0.0677642000 0 H8_0 H -0.4893078868 0.2875426777 0.0704528290 H 0.1201610000 0 C3_0 C -1.0554460194 0.2994315743 0.0581585893 C3 -0.3694294000 2 C7_0 C -1.0156376450 0.4274592903 0.1974099301 C3 -0.1393062000 2 N2_0 N -0.6360488786 -0.0305352646 -0.0530898496 N -0.4826460000 1 N1_0 N -1.0251590203 0.2066451633 -0.0324470847 N 0.6580224000 2 C4_0 C -1.1702195061 0.3471113876 0.0971399483 C3 -0.0094750000 2 C6_0 C -1.1287373317 0.4742446730 0.2342628440 C3 -0.1201610000 2 H7_0 H -0.9590719483 0.4513042793 0.2405456994 H 0.1201610000 0 O0_0 O -0.9238001731 0.1532001913 -0.0695943814 O1 -0.3770620000 2 O1_0 O -1.0989582067 0.1799150293 -0.0728793623 O1 -0.3770620000 2 C5_0 C -1.2067510112 0.4371291742 0.1839701088 C3 -0.1201610000 2 H4_0 H -1.2283981422 0.3077441896 0.0575435149 H 0.1201610000 0 H6_0 H -1.1572567744 0.5358995085 0.3049024371 H 0.1201610000 0 H5_0 H -1.2954495231 0.4753715630 0.2141219781 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2211 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 43.0946126291 _cell_length_b 29.3027608341 _cell_length_c 3.8483755344 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1927292396 -0.3444846897 -0.1340257095 S2 -0.0456008000 3 C8_0 C -0.1842553498 -0.4000168665 -0.0188826459 C3 0.4517458000 2 C11_0 C -0.2312121987 -0.3573632390 -0.2256885066 C3 0.0995224000 2 N0_0 N -0.1556853971 -0.4164390494 0.0775344995 N -0.5066723000 2 C9_0 C -0.2107186790 -0.4275728236 -0.0542866625 C3 -0.4854364000 2 C1_0 C -0.2526547228 -0.3202152140 -0.3383942157 C4 -0.1639421000 3 C10_0 C -0.2372182425 -0.4027204107 -0.1730110821 C3 -0.1193350000 2 C2_0 C -0.1293648025 -0.3944211540 0.1885761839 C3 0.4659746000 2 H0_0 H -0.1525807393 -0.4514903645 0.0727197021 H 0.3325750000 0 C0_0 C -0.2106678312 -0.4744148183 0.0307810340 C2 0.5043514000 1 H1_0 H -0.2550077838 -0.2931896900 -0.1415883586 H 0.0677642000 0 H2_0 H -0.2758136337 -0.3344748377 -0.3824928811 H 0.0677642000 0 H3_0 H -0.2447634590 -0.3036952376 -0.5790558121 H 0.0677642000 0 H8_0 H -0.2596432692 -0.4189211976 -0.2160703174 H 0.1201610000 0 C3_0 C -0.1018656825 -0.4199831883 0.2680715181 C3 -0.3694294000 2 C7_0 C -0.1276260624 -0.3466611414 0.2350496261 C3 -0.1393062000 2 N2_0 N -0.2099898541 -0.5130919822 0.1068273887 N -0.4826460000 1 N1_0 N -0.1000562780 -0.4685831125 0.2336328915 N 0.6580224000 2 C4_0 C -0.0748781709 -0.3979177091 0.3863334895 C3 -0.0094750000 2 C6_0 C -0.1008106266 -0.3258199217 0.3524884600 C3 -0.1201610000 2 H7_0 H -0.1476569348 -0.3252429251 0.1814860066 H 0.1201610000 0 O0_0 O -0.1235404908 -0.4903964111 0.1230949166 O1 -0.3770620000 2 O1_0 O -0.0755545831 -0.4887477270 0.3125610958 O1 -0.3770620000 2 C5_0 C -0.0740331968 -0.3512709525 0.4292512252 C3 -0.1201610000 2 H4_0 H -0.0548988015 -0.4193509339 0.4401508212 H 0.1201610000 0 H6_0 H -0.1007464073 -0.2889674571 0.3860825390 H 0.1201610000 0 H5_0 H -0.0533062092 -0.3340197605 0.5232610648 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2212 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.3603472987 _cell_length_b 7.3515419535 _cell_length_c 17.0751317996 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.0831669998 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2795071085 0.4305287463 -0.6442962263 S2 -0.0456008000 3 C8_0 C 0.2965851260 0.4506372545 -0.5517585981 C3 0.4517458000 2 C11_0 C 0.3623950744 0.3490533217 -0.6968318819 C3 0.0995224000 2 N0_0 N 0.2521223746 0.5101344768 -0.4772383185 N -0.5066723000 2 C9_0 C 0.3647832699 0.3945939315 -0.5621486034 C3 -0.4854364000 2 C1_0 C 0.3823281551 0.3002697417 -0.7862860025 C4 -0.1639421000 3 C10_0 C 0.4011230391 0.3382374104 -0.6448152694 C3 -0.1193350000 2 C2_0 C 0.1842828177 0.5654109341 -0.4531527239 C3 0.4659746000 2 H0_0 H 0.2710655052 0.5113211521 -0.4275120087 H 0.3325750000 0 C0_0 C 0.3927869779 0.3924691292 -0.4968023767 C2 0.5043514000 1 H1_0 H 0.3407192462 0.2250260445 -0.7998614229 H 0.0677642000 0 H2_0 H 0.4285679044 0.2129435000 -0.8029019753 H 0.0677642000 0 H3_0 H 0.3936511405 0.4210147132 -0.8264295851 H 0.0677642000 0 H8_0 H 0.4543257401 0.2888446022 -0.6638979953 H 0.1201610000 0 C3_0 C 0.1493946792 0.6157396494 -0.3686790235 C3 -0.3694294000 2 C7_0 C 0.1449767946 0.5761216232 -0.5077953360 C3 -0.1393062000 2 N2_0 N 0.4147642159 0.3899739372 -0.4413544437 N -0.4826460000 1 N1_0 N 0.1821604946 0.6093235215 -0.3057960440 N 0.6580224000 2 C4_0 C 0.0797253079 0.6715130818 -0.3428088586 C3 -0.0094750000 2 C6_0 C 0.0763254552 0.6318514488 -0.4806684947 C3 -0.1201610000 2 H7_0 H 0.1683431533 0.5387752187 -0.5725216248 H 0.1201610000 0 O0_0 O 0.2453941995 0.5614488872 -0.3255865464 O1 -0.3770620000 2 O1_0 O 0.1482417204 0.6501913824 -0.2332912779 O1 -0.3770620000 2 C5_0 C 0.0426800067 0.6796986063 -0.3976487532 C3 -0.1201610000 2 H4_0 H 0.0568065696 0.7091398386 -0.2780395564 H 0.1201610000 0 H6_0 H 0.0481476976 0.6395666840 -0.5251277742 H 0.1201610000 0 H5_0 H -0.0110047441 0.7261175255 -0.3781498499 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2213 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 19.3859033858 _cell_length_b 3.9259160502 _cell_length_c 15.8809157802 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.1528349684 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8212974507 0.5257198069 -0.3735626902 S2 -0.0456008000 3 C8_0 C -0.7976334759 0.6538261214 -0.4725448494 C3 0.4517458000 2 C11_0 C -0.9007552158 0.3715049150 -0.4114676622 C3 0.0995224000 2 N0_0 N -0.7378821852 0.8154565596 -0.4928453912 N -0.5066723000 2 C9_0 C -0.8498091649 0.5742482009 -0.5330903349 C3 -0.4854364000 2 C1_0 C -0.9517661620 0.2288275532 -0.3529148980 C4 -0.1639421000 3 C10_0 C -0.9077209394 0.4136417397 -0.4969042419 C3 -0.1193350000 2 C2_0 C -0.6806455211 0.9115111995 -0.4453103188 C3 0.4659746000 2 H0_0 H -0.7338187145 0.8896660048 -0.5552620612 H 0.3325750000 0 C0_0 C -0.8462469057 0.6651254240 -0.6186176592 C2 0.5043514000 1 H1_0 H -0.9760555194 0.4312831213 -0.3162919501 H 0.0677642000 0 H2_0 H -0.9276246399 0.0518151693 -0.3072168577 H 0.0677642000 0 H3_0 H -0.9929039631 0.0966571588 -0.3892432047 H 0.0677642000 0 H8_0 H -0.9531813824 0.3330956054 -0.5338670766 H 0.1201610000 0 C3_0 C -0.6257187968 1.0918189696 -0.4841429697 C3 -0.3694294000 2 C7_0 C -0.6715232358 0.8406489348 -0.3583830127 C3 -0.1393062000 2 N2_0 N -0.8434094033 0.7514640395 -0.6890134994 N -0.4826460000 1 N1_0 N -0.6300148872 1.2016837907 -0.5704581102 N 0.6580224000 2 C4_0 C -0.5651175684 1.1764533463 -0.4376763901 C3 -0.0094750000 2 C6_0 C -0.6113594746 0.9278786791 -0.3137365393 C3 -0.1201610000 2 H7_0 H -0.7116540362 0.7102759541 -0.3248689429 H 0.1201610000 0 O0_0 O -0.6818735343 1.1174296562 -0.6168323386 O1 -0.3770620000 2 O1_0 O -0.5827990412 1.3812049946 -0.5983243420 O1 -0.3770620000 2 C5_0 C -0.5572711877 1.0936447441 -0.3534686303 C3 -0.1201610000 2 H4_0 H -0.5246089961 1.3102417277 -0.4694241069 H 0.1201610000 0 H6_0 H -0.6069926416 0.8625836385 -0.2470253787 H 0.1201610000 0 H5_0 H -0.5095800922 1.1611496029 -0.3192340339 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2214 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.1613345495 _cell_length_b 18.8973195357 _cell_length_c 9.0278677286 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5516525499 0.2192997712 0.1939253180 S2 -0.0456008000 3 C8_0 C -0.5852501498 0.1996184855 0.3790692884 C3 0.4517458000 2 C11_0 C -0.5517591403 0.1307101321 0.1422446002 C3 0.0995224000 2 N0_0 N -0.5899425053 0.2464014781 0.4953231892 N -0.5066723000 2 C9_0 C -0.5974629421 0.1261013775 0.3983241795 C3 -0.4854364000 2 C1_0 C -0.5253218101 0.1101793246 -0.0155306744 C4 -0.1639421000 3 C10_0 C -0.5776440081 0.0879467252 0.2627954181 C3 -0.1193350000 2 C2_0 C -0.5981300768 0.3188239797 0.4999019992 C3 0.4659746000 2 H0_0 H -0.5829231054 0.2252999752 0.6013106314 H 0.3325750000 0 C0_0 C -0.6203644336 0.0936566949 0.5374607683 C2 0.5043514000 1 H1_0 H -0.3959375834 0.1323000179 -0.0615203063 H 0.0677642000 0 H2_0 H -0.6407367257 0.1282975309 -0.0859275542 H 0.0677642000 0 H3_0 H -0.5178392226 0.0523997832 -0.0232282058 H 0.0677642000 0 H8_0 H -0.5767390645 0.0304629936 0.2558483459 H 0.1201610000 0 C3_0 C -0.5908961872 0.3551862860 0.6395068736 C3 -0.3694294000 2 C7_0 C -0.6163709531 0.3612796594 0.3718643509 C3 -0.1393062000 2 N2_0 N -0.6392356363 0.0660318171 0.6526836347 N -0.4826460000 1 N1_0 N -0.5657889753 0.3190603780 0.7779521964 N 0.6580224000 2 C4_0 C -0.6038840722 0.4292898191 0.6458069337 C3 -0.0094750000 2 C6_0 C -0.6289691280 0.4342101827 0.3809073669 C3 -0.1201610000 2 H7_0 H -0.6264175841 0.3365633418 0.2633905834 H 0.1201610000 0 O0_0 O -0.5496514984 0.3539944039 0.8944554150 O1 -0.3770620000 2 O1_0 O -0.5600060236 0.2519054677 0.7792382664 O1 -0.3770620000 2 C5_0 C -0.6219361414 0.4690350137 0.5183256845 C3 -0.1201610000 2 H4_0 H -0.5983060515 0.4538258089 0.7546140118 H 0.1201610000 0 H6_0 H -0.6495869342 0.4647136429 0.2797167361 H 0.1201610000 0 H5_0 H -0.6305324454 0.5264895835 0.5241340759 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2215 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.2979191662 _cell_length_b 14.5444863211 _cell_length_c 38.3632475438 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.9530812915 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1313114866 0.7570502918 -0.5365772182 S2 -0.0456008000 3 C8_0 C -0.8864903279 0.7564944195 -0.4972335440 C3 0.4517458000 2 C11_0 C -1.0632480043 0.6419099259 -0.5448787760 C3 0.0995224000 2 N0_0 N -0.8379430794 0.8380557267 -0.4790971502 N -0.5066723000 2 C9_0 C -0.7590574086 0.6684757722 -0.4906864423 C3 -0.4854364000 2 C1_0 C -1.2140204026 0.5955141406 -0.5773097220 C4 -0.1639421000 3 C10_0 C -0.8648886887 0.6045535821 -0.5180435643 C3 -0.1193350000 2 C2_0 C -0.7520319216 0.8492885332 -0.4434884110 C3 0.4659746000 2 H0_0 H -0.8560709454 0.8979894315 -0.4932702740 H 0.3325750000 0 C0_0 C -0.5375412370 0.6414088923 -0.4624027167 C2 0.5043514000 1 H1_0 H -1.4695429919 0.5904908577 -0.5774445293 H 0.0677642000 0 H2_0 H -1.1213468397 0.5253754588 -0.5784396937 H 0.0677642000 0 H3_0 H -1.1709535535 0.6320086548 -0.6013483558 H 0.0677642000 0 H8_0 H -0.7890808120 0.5331469588 -0.5178323679 H 0.1201610000 0 C3_0 C -0.5959860253 0.9301497405 -0.4293896999 C3 -0.3694294000 2 C7_0 C -0.8124569866 0.7806613078 -0.4191998454 C3 -0.1393062000 2 N2_0 N -0.3529268343 0.6137600114 -0.4398337414 N -0.4826460000 1 N1_0 N -0.5447020124 1.0083935219 -0.4507842547 N 0.6580224000 2 C4_0 C -0.4883282124 0.9373516314 -0.3935472543 C3 -0.0094750000 2 C6_0 C -0.7121075822 0.7899939221 -0.3837322948 C3 -0.1201610000 2 H7_0 H -0.9478498722 0.7203798958 -0.4285787223 H 0.1201610000 0 O0_0 O -0.3302668906 1.0635259200 -0.4407748105 O1 -0.3770620000 2 O1_0 O -0.7231847991 1.0187944750 -0.4789300807 O1 -0.3770620000 2 C5_0 C -0.5427694641 0.8676342281 -0.3705794919 C3 -0.1201610000 2 H4_0 H -0.3671684663 1.0000912911 -0.3844516682 H 0.1201610000 0 H6_0 H -0.7663212847 0.7360317302 -0.3657369692 H 0.1201610000 0 H5_0 H -0.4633220238 0.8741127391 -0.3426600347 H 0.1201610000 0 H3_1 H -0.9259755191 0.8184136050 -0.6126187209 H 0.0677642000 0 C1_1 C -0.8130679149 0.7895978094 -0.6343610299 C4 -0.1639421000 3 C11_1 C -0.8492125714 0.8553118589 -0.6643910510 C3 0.0995224000 2 H1_1 H -0.9202445973 0.7228143017 -0.6418341937 H 0.0677642000 0 H2_1 H -0.5652588988 0.7772717287 -0.6247781376 H 0.0677642000 0 S0_1 S -0.6872103658 0.8329118450 -0.7030136408 S2 -0.0456008000 3 C10_1 C -1.0014179935 0.9380941785 -0.6663715747 C3 -0.1193350000 2 C8_1 C -0.8132217804 0.9366381543 -0.7215491457 C3 0.4517458000 2 C9_1 C -0.9848876995 0.9854318525 -0.6986534369 C3 -0.4854364000 2 H8_1 H -1.1245567681 0.9652330442 -0.6454457462 H 0.1201610000 0 N0_1 N -0.7571356875 0.9728671030 -0.7531194594 N -0.5066723000 2 C0_1 C -1.1225703073 1.0712262256 -0.7077438810 C2 0.5043514000 1 C2_1 C -0.5906980367 0.9423308359 -0.7789543705 C3 0.4659746000 2 H0_1 H -0.8389568182 1.0392632758 -0.7584789841 H 0.3325750000 0 N2_1 N -1.2377252371 1.1420080142 -0.7163905079 N -0.4826460000 1 C3_1 C -0.5460444198 1.0019060819 -0.8077641780 C3 -0.3694294000 2 C7_1 C -0.4574029138 0.8536119615 -0.7792413733 C3 -0.1393062000 2 N1_1 N -0.6662955209 1.0938993875 -0.8105613472 N 0.6580224000 2 C4_1 C -0.3830854687 0.9714442824 -0.8352237902 C3 -0.0094750000 2 C6_1 C -0.2943504509 0.8254913221 -0.8063031768 C3 -0.1201610000 2 H7_1 H -0.4889282590 0.8046116697 -0.7585633427 H 0.1201610000 0 O0_1 O -0.8385530974 1.1231790845 -0.7883940549 O1 -0.3770620000 2 O1_1 O -0.6002556949 1.1436923574 -0.8351804071 O1 -0.3770620000 2 C5_1 C -0.2585667872 0.8839301376 -0.8347685955 C3 -0.1201610000 2 H4_1 H -0.3599495125 1.0186497132 -0.8567358787 H 0.1201610000 0 H6_1 H -0.1934040147 0.7566571477 -0.8051157821 H 0.1201610000 0 H5_1 H -0.1376493633 0.8610452712 -0.8565567663 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2216 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C m c a' _symmetry_Int_Tables_number 64 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y+1/2,z+1/2 3 -x,y+1/2,-z+1/2 4 x,-y,-z 5 -x,-y,-z 6 x,y+1/2,-z+1/2 7 x,-y+1/2,z+1/2 8 -x,y,z 9 x+1/2,y+1/2,z 10 -x+1/2,-y,z+1/2 11 -x+1/2,y,-z+1/2 12 x+1/2,-y+1/2,-z 13 -x+1/2,-y+1/2,-z 14 x+1/2,y,-z+1/2 15 x+1/2,-y,z+1/2 16 -x+1/2,y+1/2,z _cell_length_a 6.8371832062 _cell_length_b 17.1398817235 _cell_length_c 20.8038806360 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0000000000 -0.0645868494 0.5913286931 S2 -0.0456008000 3 C8_0 C -0.0000000000 -0.1407340275 0.6457438843 C3 0.4517458000 2 C11_0 C -0.0000000000 0.0059749456 0.6514953334 C3 0.0995224000 2 N0_0 N -0.0000000000 -0.2191569125 0.6331482408 N -0.5066723000 2 C9_0 C -0.0000000000 -0.1110845912 0.7086471791 C3 -0.4854364000 2 C1_0 C -0.0000000000 0.0903354428 0.6342455840 C4 -0.1639421000 3 C10_0 C -0.0000000000 -0.0278607653 0.7110108618 C3 -0.1193350000 2 C2_0 C -0.0000000000 -0.2608775590 0.5771839149 C3 0.4659746000 2 H0_0 H -0.0000000000 -0.2557336590 0.6729155989 H 0.3325750000 0 C0_0 C -0.0000000000 -0.1610366148 0.7624507618 C2 0.5043514000 1 H1_0 H 0.1289195270 0.1060852617 0.6054719975 H 0.0677642000 0 H2_0 H -0.0000000000 0.1261374678 0.6779408618 H 0.0677642000 0 H8_0 H -0.0000000000 0.0050761628 0.7557465158 H 0.1201610000 0 C3_0 C -0.0000000000 -0.3446110103 0.5789508763 C3 -0.3694294000 2 C7_0 C -0.0000000000 -0.2260834588 0.5155025179 C3 -0.1393062000 2 N2_0 N -0.0000000000 -0.2051994668 0.8054241811 N -0.4826460000 1 N1_0 N -0.0000000000 -0.3884047509 0.6378773038 N 0.6580224000 2 C4_0 C -0.0000000000 -0.3883809324 0.5217717242 C3 -0.0094750000 2 C6_0 C -0.0000000000 -0.2703651623 0.4600162854 C3 -0.1201610000 2 H7_0 H -0.0000000000 -0.1628815988 0.5113878105 H 0.1201610000 0 O0_0 O -0.0000000000 -0.3524079871 0.6911192585 O1 -0.3770620000 2 O1_0 O -0.0000000000 -0.4611784317 0.6354063826 O1 -0.3770620000 2 C5_0 C -0.0000000000 -0.3523044875 0.4624930647 C3 -0.1201610000 2 H4_0 H -0.0000000000 -0.4514645477 0.5267537640 H 0.1201610000 0 H6_0 H -0.0000000000 -0.2421754625 0.4131168648 H 0.1201610000 0 H5_0 H -0.0000000000 -0.3864558923 0.4183673807 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2217 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.2957027113 _cell_length_b 10.6288012136 _cell_length_c 8.0530728134 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.4282430508 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0639864666 0.4583317713 0.4784096298 S2 -0.0456008000 3 C8_0 C -0.0934559296 0.5221008294 0.6712386531 C3 0.4517458000 2 C11_0 C 0.1296345773 0.5496267395 0.4539393993 C3 0.0995224000 2 N0_0 N -0.2228583783 0.4885240805 0.7758898504 N -0.5066723000 2 C9_0 C 0.0438634682 0.6121613675 0.7137975681 C3 -0.4854364000 2 C1_0 C 0.2209163609 0.5426394820 0.2960166631 C4 -0.1639421000 3 C10_0 C 0.1707544438 0.6248957076 0.5902164099 C3 -0.1193350000 2 C2_0 C -0.3745076968 0.4127591633 0.7504678380 C3 0.4659746000 2 H0_0 H -0.1982749728 0.5145965538 0.8997631568 H 0.3325750000 0 C0_0 C 0.0466225819 0.6837170650 0.8610523350 C2 0.5043514000 1 H1_0 H 0.2159169669 0.4476080657 0.2423155564 H 0.0677642000 0 H2_0 H 0.3660236021 0.5701510923 0.3196731937 H 0.0677642000 0 H3_0 H 0.1552249922 0.6070561621 0.2012917615 H 0.0677642000 0 H8_0 H 0.2866774092 0.6895358302 0.6034749071 H 0.1201610000 0 C3_0 C -0.4659541758 0.3685700025 0.8892595853 C3 -0.3694294000 2 C7_0 C -0.4483769650 0.3741719487 0.5902803404 C3 -0.1393062000 2 N2_0 N 0.0417753569 0.7429241123 0.9834572562 N -0.4826460000 1 N1_0 N -0.4018311060 0.3986136000 1.0587011749 N 0.6580224000 2 C4_0 C -0.6221209526 0.2912683520 0.8647976689 C3 -0.0094750000 2 C6_0 C -0.6022784327 0.2975211464 0.5690793902 C3 -0.1201610000 2 H7_0 H -0.3885395378 0.4080063435 0.4798130865 H 0.1201610000 0 O0_0 O -0.4636572239 0.3387404268 1.1747331824 O1 -0.3770620000 2 O1_0 O -0.2839438086 0.4851756869 1.0871318462 O1 -0.3770620000 2 C5_0 C -0.6912087726 0.2556847738 0.7060627812 C3 -0.1201610000 2 H4_0 H -0.6884366000 0.2614807544 0.9734435970 H 0.1201610000 0 H6_0 H -0.6552065748 0.2713342981 0.4426083044 H 0.1201610000 0 H5_0 H -0.8134246277 0.1968147147 0.6888942148 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2218 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.8702791616 _cell_length_b 14.3631955204 _cell_length_c 17.4308488459 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.8399471967 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6152795192 0.9236506719 -0.8471613284 S2 -0.0456008000 3 C8_0 C -0.5775199667 0.8577584086 -0.7646631379 C3 0.4517458000 2 C11_0 C -0.3662148980 0.8611397993 -0.8946238459 C3 0.0995224000 2 N0_0 N -0.7166412607 0.8668275602 -0.6979727759 N -0.5066723000 2 C9_0 C -0.3753928262 0.7893089242 -0.7743978523 C3 -0.4854364000 2 C1_0 C -0.2969909493 0.8857578942 -0.9748615683 C4 -0.1639421000 3 C10_0 C -0.2584972490 0.7922753775 -0.8484963533 C3 -0.1193350000 2 C2_0 C -0.9109456719 0.9290378716 -0.6754934430 C3 0.4659746000 2 H0_0 H -0.6710623466 0.8189516538 -0.6548027204 H 0.3325750000 0 C0_0 C -0.2954797636 0.7271878787 -0.7152755573 C2 0.5043514000 1 H1_0 H -0.2441591611 0.9598965805 -0.9801900113 H 0.0677642000 0 H2_0 H -0.4673772288 0.8705600195 -1.0158875161 H 0.0677642000 0 H3_0 H -0.1208385107 0.8442518522 -0.9923309718 H 0.0677642000 0 H8_0 H -0.1005586055 0.7445747862 -0.8671119438 H 0.1201610000 0 C3_0 C -1.0366698663 0.9181439743 -0.6027914662 C3 -0.3694294000 2 C7_0 C -0.9994430190 1.0055852112 -0.7207276872 C3 -0.1393062000 2 N2_0 N -0.2307737613 0.6762297579 -0.6653396791 N -0.4826460000 1 N1_0 N -0.9613479645 0.8453551000 -0.5495423426 N 0.6580224000 2 C4_0 C -1.2405856219 0.9801735067 -0.5795374747 C3 -0.0094750000 2 C6_0 C -1.1993299581 1.0662275590 -0.6962596674 C3 -0.1201610000 2 H7_0 H -0.9076590894 1.0193584976 -0.7756041630 H 0.1201610000 0 O0_0 O -0.7602661551 0.7929465074 -0.5636892305 O1 -0.3770620000 2 O1_0 O -1.0928686209 0.8365131878 -0.4899259013 O1 -0.3770620000 2 C5_0 C -1.3232600940 1.0542435824 -0.6252543398 C3 -0.1201610000 2 H4_0 H -1.3268320033 0.9674254400 -0.5237921907 H 0.1201610000 0 H6_0 H -1.2590827464 1.1241494097 -0.7335381066 H 0.1201610000 0 H5_0 H -1.4785609683 1.1027880738 -0.6060042052 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2219 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.7241064585 _cell_length_b 4.0023074597 _cell_length_c 18.0468454994 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.2292637595 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2804663183 0.3343046676 0.5741886966 S2 -0.0456008000 3 C8_0 C -0.3014131632 0.4161894080 0.4834472897 C3 0.4517458000 2 C11_0 C -0.3677143919 0.5259774876 0.6104318620 C3 0.0995224000 2 N0_0 N -0.2563003106 0.3307287526 0.4198309670 N -0.5066723000 2 C9_0 C -0.3734972944 0.5950914630 0.4822323427 C3 -0.4854364000 2 C1_0 C -0.3870070323 0.5414581177 0.6920050402 C4 -0.1639421000 3 C10_0 C -0.4103414601 0.6524176949 0.5546778640 C3 -0.1193350000 2 C2_0 C -0.1858615524 0.1592561470 0.4088015189 C3 0.4659746000 2 H0_0 H -0.2770035835 0.4114786407 0.3699421776 H 0.3325750000 0 C0_0 C -0.4033585248 0.7213525565 0.4165983154 C2 0.5043514000 1 H1_0 H -0.3929140206 0.2920320255 0.7171039478 H 0.0677642000 0 H2_0 H -0.4440808960 0.6724345293 0.7031122680 H 0.0677642000 0 H3_0 H -0.3406360330 0.6750595943 0.7206191449 H 0.0677642000 0 H8_0 H -0.4661739626 0.7887282667 0.5652977955 H 0.1201610000 0 C3_0 C -0.1475215804 0.1243485682 0.3356011574 C3 -0.3694294000 2 C7_0 C -0.1466732250 0.0082500937 0.4674585146 C3 -0.1393062000 2 N2_0 N -0.4277434426 0.8372969763 0.3629193177 N -0.4826460000 1 N1_0 N -0.1795330360 0.2688166560 0.2710882402 N 0.6580224000 2 C4_0 C -0.0741150795 -0.0453154295 0.3244151005 C3 -0.0094750000 2 C6_0 C -0.0749954963 -0.1604344961 0.4548068654 C3 -0.1201610000 2 H7_0 H -0.1737253938 0.0188081070 0.5238384386 H 0.1201610000 0 O0_0 O -0.2458330766 0.4232672911 0.2781781891 O1 -0.3770620000 2 O1_0 O -0.1413744482 0.2436067846 0.2096099998 O1 -0.3770620000 2 C5_0 C -0.0371788877 -0.1860127986 0.3831223545 C3 -0.1201610000 2 H4_0 H -0.0477122427 -0.0628453303 0.2678498371 H 0.1201610000 0 H6_0 H -0.0479441137 -0.2740947577 0.5019855524 H 0.1201610000 0 H5_0 H 0.0199358663 -0.3142841008 0.3733425634 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2220 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 43.1774816831 _cell_length_b 10.3877432418 _cell_length_c 10.9923948045 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3290496470 -0.4702258214 0.2634342921 S2 -0.0456008000 3 C8_0 C 0.3388618248 -0.5421067775 0.1270840954 C3 0.4517458000 2 C11_0 C 0.2895648799 -0.4837371170 0.2359493547 C3 0.0995224000 2 N0_0 N 0.3680431685 -0.5642960709 0.0822239316 N -0.5066723000 2 C9_0 C 0.3118926939 -0.5735413014 0.0620597989 C3 -0.4854364000 2 C1_0 C 0.2668790033 -0.4345172036 0.3267615937 C4 -0.1639421000 3 C10_0 C 0.2841588255 -0.5408762934 0.1259002570 C3 -0.1193350000 2 C2_0 C 0.3967960774 -0.5386313315 0.1296751892 C3 0.4659746000 2 H0_0 H 0.3696551911 -0.6059696298 -0.0032537913 H 0.3325750000 0 C0_0 C 0.3129504974 -0.6236075035 -0.0566129186 C2 0.5043514000 1 H1_0 H 0.2701340017 -0.4803549651 0.4160408398 H 0.0677642000 0 H2_0 H 0.2432245188 -0.4535135415 0.2950309786 H 0.0677642000 0 H3_0 H 0.2696135703 -0.3303148085 0.3402200378 H 0.0677642000 0 H8_0 H 0.2610188572 -0.5594466298 0.0907865008 H 0.1201610000 0 C3_0 C 0.4243141369 -0.5669226806 0.0613088019 C3 -0.3694294000 2 C7_0 C 0.4010341678 -0.4837630858 0.2459819777 C3 -0.1393062000 2 N2_0 N 0.3143094884 -0.6610680230 -0.1569964616 N -0.4826460000 1 N1_0 N 0.4236198876 -0.6240196171 -0.0577954289 N 0.6580224000 2 C4_0 C 0.4537016163 -0.5378349570 0.1087655901 C3 -0.0094750000 2 C6_0 C 0.4301424102 -0.4560487676 0.2913017256 C3 -0.1201610000 2 H7_0 H 0.3811729819 -0.4617266720 0.3029221513 H 0.1201610000 0 O0_0 O 0.3976962779 -0.6477014027 -0.1067667663 O1 -0.3770620000 2 O1_0 O 0.4484525263 -0.6486208871 -0.1106255287 O1 -0.3770620000 2 C5_0 C 0.4567277137 -0.4823227167 0.2223305325 C3 -0.1201610000 2 H4_0 H 0.4736866529 -0.5603160666 0.0524410939 H 0.1201610000 0 H6_0 H 0.4321675561 -0.4149339240 0.3820821875 H 0.1201610000 0 H5_0 H 0.4794575457 -0.4584464386 0.2584936675 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2221 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1964114474 _cell_length_b 22.7496433992 _cell_length_c 15.3608328742 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.4348074011 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8765380839 0.4672523528 0.8639077895 S2 -0.0456008000 3 C8_0 C -1.0899548730 0.4880657872 0.8765797262 C3 0.4517458000 2 C11_0 C -0.9268700012 0.3928202355 0.8664666627 C3 0.0995224000 2 N0_0 N -1.1500873000 0.5441463720 0.8759078512 N -0.5066723000 2 C9_0 C -1.1979208594 0.4382379162 0.8850762089 C3 -0.4854364000 2 C1_0 C -0.7858012201 0.3471017071 0.8521643404 C4 -0.1639421000 3 C10_0 C -1.1027656391 0.3846661431 0.8795334223 C3 -0.1193350000 2 C2_0 C -1.0756394125 0.5979200471 0.8762405229 C3 0.4659746000 2 H0_0 H -1.2801088827 0.5483926238 0.8806542272 H 0.3325750000 0 C0_0 C -1.3769789967 0.4411611200 0.8938916190 C2 0.5043514000 1 H1_0 H -0.7364662104 0.3516421185 0.9065851330 H 0.0677642000 0 H2_0 H -0.6614839283 0.3500468894 0.7771846587 H 0.0677642000 0 H3_0 H -0.8497244796 0.3035898087 0.8605005247 H 0.0677642000 0 H8_0 H -1.1638838887 0.3414844828 0.8845901400 H 0.1201610000 0 C3_0 C -1.1784204852 0.6506079016 0.8836565819 C3 -0.3694294000 2 C7_0 C -0.8990293154 0.6053589722 0.8702657283 C3 -0.1393062000 2 N2_0 N -1.5249959686 0.4430998356 0.8998266475 N -0.4826460000 1 N1_0 N -1.3584684318 0.6500416111 0.8894080025 N 0.6580224000 2 C4_0 C -1.1052906365 0.7060877579 0.8860857291 C3 -0.0094750000 2 C6_0 C -0.8292980793 0.6604404350 0.8723300302 C3 -0.1201610000 2 H7_0 H -0.8142067624 0.5672989637 0.8646143829 H 0.1201610000 0 O0_0 O -1.4257610017 0.6018431058 0.8802824939 O1 -0.3770620000 2 O1_0 O -1.4459093793 0.6972661453 0.9028534810 O1 -0.3770620000 2 C5_0 C -0.9325909824 0.7114467148 0.8804863156 C3 -0.1201610000 2 H4_0 H -1.1898761222 0.7443141263 0.8927940811 H 0.1201610000 0 H6_0 H -0.6933373526 0.6636075142 0.8687054830 H 0.1201610000 0 H5_0 H -0.8784748248 0.7546929354 0.8833341716 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2222 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.3162589982 _cell_length_b 8.2465826539 _cell_length_c 8.2348574166 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.9505280598 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3436656110 0.6551058564 -0.1204903072 S2 -0.0456008000 3 C8_0 C 0.3546256392 0.8543778120 -0.0712643697 C3 0.4517458000 2 C11_0 C 0.3047482189 0.7079923803 -0.2575778709 C3 0.0995224000 2 N0_0 N 0.3838091773 0.9090805874 0.0385045690 N -0.5066723000 2 C9_0 C 0.3288968493 0.9586750981 -0.1617336163 C3 -0.4854364000 2 C1_0 C 0.2814657294 0.5814166856 -0.3519024225 C4 -0.1639421000 3 C10_0 C 0.3007747360 0.8727927612 -0.2661093394 C3 -0.1193350000 2 C2_0 C 0.4099910261 0.8290506343 0.1453862096 C3 0.4659746000 2 H0_0 H 0.3863740754 1.0337414188 0.0535132520 H 0.3325750000 0 C0_0 C 0.3306454605 1.1289623433 -0.1525938086 C2 0.5043514000 1 H1_0 H 0.2925989292 0.5520820945 -0.4660617066 H 0.0677642000 0 H2_0 H 0.2529428975 0.6266180454 -0.3836274654 H 0.0677642000 0 H3_0 H 0.2807550149 0.4681825092 -0.2826442463 H 0.0677642000 0 H8_0 H 0.2785040148 0.9336200229 -0.3449970685 H 0.1201610000 0 C3_0 C 0.4365830201 0.9196664830 0.2548265772 C3 -0.3694294000 2 C7_0 C 0.4125002487 0.6583391197 0.1558594009 C3 -0.1393062000 2 N2_0 N 0.3317928392 1.2709224846 -0.1483697214 N -0.4826460000 1 N1_0 N 0.4374421848 1.0936328301 0.2577944692 N 0.6580224000 2 C4_0 C 0.4629468200 0.8396946785 0.3678959870 C3 -0.0094750000 2 C6_0 C 0.4386536719 0.5820046084 0.2685975776 C3 -0.1201610000 2 H7_0 H 0.3933702085 0.5828576773 0.0755438182 H 0.1201610000 0 O0_0 O 0.4130903255 1.1727938254 0.1643582742 O1 -0.3770620000 2 O1_0 O 0.4619991040 1.1649795352 0.3524638824 O1 -0.3770620000 2 C5_0 C 0.4639979959 0.6727299070 0.3765926805 C3 -0.1201610000 2 H4_0 H 0.4824448552 0.9120325867 0.4495143654 H 0.1201610000 0 H6_0 H 0.4392330338 0.4498093058 0.2722077277 H 0.1201610000 0 H5_0 H 0.4844569367 0.6139787633 0.4665847900 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2223 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 3.8721793967 _cell_length_b 43.6410180782 _cell_length_c 15.1488346486 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2042568214 0.6470036715 0.5054128476 S2 -0.0456008000 3 C8_0 C -0.3179996283 0.6378637164 0.6124306688 C3 0.4517458000 2 C11_0 C -0.3450181678 0.6846253769 0.5163323854 C3 0.0995224000 2 N0_0 N -0.2678031667 0.6105375228 0.6551673345 N -0.5066723000 2 C9_0 C -0.4669371372 0.6633356267 0.6544584919 C3 -0.4854364000 2 C1_0 C -0.3163904430 0.7064957963 0.4411093315 C4 -0.1639421000 3 C10_0 C -0.4780105861 0.6896974278 0.5987376851 C3 -0.1193350000 2 C2_0 C -0.1248371422 0.5834093310 0.6279878247 C3 0.4659746000 2 H0_0 H -0.3338609287 0.6097899600 0.7215183483 H 0.3325750000 0 C0_0 C -0.5927515102 0.6620329998 0.7415075629 C2 0.5043514000 1 H1_0 H -0.0459325331 0.7108891282 0.4231803091 H 0.0677642000 0 H2_0 H -0.4371295732 0.7283364028 0.4595399740 H 0.0677642000 0 H3_0 H -0.4456796560 0.6974505805 0.3820348879 H 0.0677642000 0 H8_0 H -0.5866442998 0.7115316141 0.6195725022 H 0.1201610000 0 C3_0 C -0.0700881247 0.5591228641 0.6903532756 C3 -0.3694294000 2 C7_0 C -0.0252890533 0.5776484702 0.5398301192 C3 -0.1393062000 2 N2_0 N -0.6995500170 0.6601883395 0.8137088384 N -0.4826460000 1 N1_0 N -0.1716854303 0.5612933615 0.7811791678 N 0.6580224000 2 C4_0 C 0.0832233563 0.5314016874 0.6639405306 C3 -0.0094750000 2 C6_0 C 0.1243693374 0.5501308856 0.5152841916 C3 -0.1201610000 2 H7_0 H -0.0727993503 0.5945613058 0.4885503637 H 0.1201610000 0 O0_0 O -0.3292143388 0.5850011452 0.8080292735 O1 -0.3770620000 2 O1_0 O -0.1065960479 0.5395715904 0.8321115161 O1 -0.3770620000 2 C5_0 C 0.1817527761 0.5268052202 0.5774320744 C3 -0.1201610000 2 H4_0 H 0.1204669998 0.5136559626 0.7133464565 H 0.1201610000 0 H6_0 H 0.1956300218 0.5467958244 0.4463921138 H 0.1201610000 0 H5_0 H 0.2985591010 0.5051241226 0.5584375405 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2224 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.7319059106 _cell_length_b 14.5098366759 _cell_length_c 11.8350684622 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.2676490235 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0155329705 0.5961808050 -0.7549143452 S2 -0.0456008000 3 C8_0 C -0.0574116548 0.5179839104 -0.6416862347 C3 0.4517458000 2 C11_0 C 0.0516653909 0.5137325499 -0.8494355684 C3 0.0995224000 2 N0_0 N -0.1174463154 0.5353250990 -0.5317872853 N -0.5066723000 2 C9_0 C -0.0190317415 0.4303844642 -0.6769735126 C3 -0.4854364000 2 C1_0 C 0.1128781048 0.5411888026 -0.9687061677 C4 -0.1639421000 3 C10_0 C 0.0412733981 0.4293701214 -0.7956176064 C3 -0.1193350000 2 C2_0 C -0.1672612524 0.6126416239 -0.4836748307 C3 0.4659746000 2 H0_0 H -0.1316941278 0.4809703439 -0.4722639492 H 0.3325750000 0 C0_0 C -0.0364346284 0.3533350189 -0.6010995237 C2 0.5043514000 1 H1_0 H 0.1260090549 0.4810080030 -1.0275059118 H 0.0677642000 0 H2_0 H 0.1818340677 0.5671860930 -0.9636660785 H 0.0677642000 0 H3_0 H 0.0802126090 0.5955155543 -1.0085282144 H 0.0677642000 0 H8_0 H 0.0756027548 0.3671447786 -0.8386061861 H 0.1201610000 0 C3_0 C -0.2212143422 0.6135483956 -0.3615475313 C3 -0.3694294000 2 C7_0 C -0.1694416843 0.6937769487 -0.5487675206 C3 -0.1393062000 2 N2_0 N -0.0498296155 0.2898560436 -0.5370998992 N -0.4826460000 1 N1_0 N -0.2295194131 0.5341766870 -0.2867683395 N 0.6580224000 2 C4_0 C -0.2698707224 0.6932730053 -0.3097791723 C3 -0.0094750000 2 C6_0 C -0.2197975037 0.7707144061 -0.4965784971 C3 -0.1201610000 2 H7_0 H -0.1338228385 0.6950501279 -0.6429711655 H 0.1201610000 0 O0_0 O -0.1939713862 0.4582204978 -0.3306926419 O1 -0.3770620000 2 O1_0 O -0.2719068672 0.5414410179 -0.1795757245 O1 -0.3770620000 2 C5_0 C -0.2690767084 0.7716993657 -0.3759663301 C3 -0.1201610000 2 H4_0 H -0.3097710117 0.6918614492 -0.2169897300 H 0.1201610000 0 H6_0 H -0.2229601579 0.8307364518 -0.5508286843 H 0.1201610000 0 H5_0 H -0.3091940092 0.8319037971 -0.3349987740 H 0.1201610000 0 H1_1 H 0.1499704324 0.7559784571 -0.8002237610 H 0.0677642000 0 C1_1 C 0.2133139813 0.7769385776 -0.7753649411 C4 -0.1639421000 3 C11_1 C 0.2653128081 0.8535741853 -0.8509408024 C3 0.0995224000 2 H2_1 H 0.2574849631 0.7150485385 -0.7816348958 H 0.0677642000 0 H3_1 H 0.1908133932 0.7985260855 -0.6826413060 H 0.0677642000 0 S0_1 S 0.3213407503 0.8347317417 -1.0001308884 S2 -0.0456008000 3 C10_1 C 0.2790682740 0.9423644919 -0.8205100336 C3 -0.1193350000 2 C8_1 C 0.3650150043 0.9456223443 -1.0224050059 C3 0.4517458000 2 C9_1 C 0.3361698651 0.9957609686 -0.9162698158 C3 -0.4854364000 2 H8_1 H 0.2512150734 0.9689962364 -0.7312463288 H 0.1201610000 0 N0_1 N 0.4203685479 0.9836352347 -1.1251258749 N -0.5066723000 2 C0_1 C 0.3656774797 1.0872328676 -0.9083523492 C2 0.5043514000 1 C2_1 C 0.4612619059 0.9476570405 -1.2353287363 C3 0.4659746000 2 H0_1 H 0.4417587884 1.0514809750 -1.1207631644 H 0.3325750000 0 N2_1 N 0.3926135323 1.1628982325 -0.9047272665 N -0.4826460000 1 C3_1 C 0.5294270000 1.0010517063 -1.3218607397 C3 -0.3694294000 2 C7_1 C 0.4410248380 0.8588185627 -1.2698118969 C3 -0.1393062000 2 N1_1 N 0.5560939497 1.0924430711 -1.2992639666 N 0.6580224000 2 C4_1 C 0.5735541716 0.9654908157 -1.4346584267 C3 -0.0094750000 2 C6_1 C 0.4837568285 0.8260083014 -1.3824735699 C3 -0.1201610000 2 H7_1 H 0.3919409681 0.8139151624 -1.2076517585 H 0.1201610000 0 O0_1 O 0.6218753060 1.1324018803 -1.3733262085 O1 -0.3770620000 2 O1_1 O 0.5119240937 1.1313371607 -1.2032755340 O1 -0.3770620000 2 C5_1 C 0.5505849024 0.8787551412 -1.4654944237 C3 -0.1201610000 2 H4_1 H 0.6244902849 1.0087250954 -1.4968536788 H 0.1201610000 0 H6_1 H 0.4660964282 0.7572570964 -1.4057852021 H 0.1201610000 0 H5_1 H 0.5838290792 0.8511737874 -1.5530212999 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2225 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.1080117552 _cell_length_b 3.8128351752 _cell_length_c 15.2138694039 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0311803535 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3377312493 0.4789472834 0.8888098875 S2 -0.0456008000 3 C8_0 C 0.3472524792 0.3371239125 0.7872515285 C3 0.4517458000 2 C11_0 C 0.2969473117 0.4309574122 0.8569581528 C3 0.0995224000 2 N0_0 N 0.3774990914 0.3347925694 0.7620236385 N -0.5066723000 2 C9_0 C 0.3194795665 0.2572904602 0.7306247022 C3 -0.4854364000 2 C1_0 C 0.2735829364 0.5075080478 0.9205708140 C4 -0.1639421000 3 C10_0 C 0.2910876127 0.3136667331 0.7714783755 C3 -0.1193350000 2 C2_0 C 0.4064623322 0.3046830496 0.8143735909 C3 0.4659746000 2 H0_0 H 0.3800833404 0.3893700339 0.6967664567 H 0.3325750000 0 C0_0 C 0.3202291534 0.1273486895 0.6441946119 C2 0.5043514000 1 H1_0 H 0.2497550281 0.4111344823 0.8941129911 H 0.0677642000 0 H2_0 H 0.2719123868 0.7899081901 0.9333410334 H 0.0677642000 0 H3_0 H 0.2808944011 0.3809872706 0.9846974074 H 0.0677642000 0 H8_0 H 0.2671845605 0.2617690753 0.7383265633 H 0.1201610000 0 C3_0 C 0.4356339597 0.4054398083 0.7819454141 C3 -0.3694294000 2 C7_0 C 0.4088115962 0.1740275399 0.9017511772 C3 -0.1393062000 2 N2_0 N 0.3208092318 0.0156900907 0.5726711493 N -0.4826460000 1 N1_0 N 0.4361396223 0.5421561549 0.6942982421 N 0.6580224000 2 C4_0 C 0.4650452575 0.3823105654 0.8362628149 C3 -0.0094750000 2 C6_0 C 0.4380469081 0.1474894797 0.9539051979 C3 -0.1201610000 2 H7_0 H 0.3872427222 0.0862230986 0.9279970922 H 0.1201610000 0 O0_0 O 0.4111331528 0.5211359499 0.6390701864 O1 -0.3770620000 2 O1_0 O 0.4610111452 0.6827068691 0.6742750421 O1 -0.3770620000 2 C5_0 C 0.4663493786 0.2551397729 0.9216143331 C3 -0.1201610000 2 H4_0 H 0.4866072283 0.4678419874 0.8098728892 H 0.1201610000 0 H6_0 H 0.4388650406 0.0431659403 1.0207423768 H 0.1201610000 0 H5_0 H 0.4892725432 0.2377566785 0.9630469563 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2226 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 44.1139950397 _cell_length_b 10.5089070164 _cell_length_c 10.5125541178 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3263591007 0.0139365406 -0.2194894796 S2 -0.0456008000 3 C8_0 C -0.3336000090 -0.1334553582 -0.1533105949 C3 0.4517458000 2 C11_0 C -0.2874147705 -0.0027904591 -0.2028810591 C3 0.0995224000 2 N0_0 N -0.3613706728 -0.1882213318 -0.1327742985 N -0.5066723000 2 C9_0 C -0.3062544957 -0.1942921966 -0.1219762657 C3 -0.4854364000 2 C1_0 C -0.2665197796 0.1013536407 -0.2417271106 C4 -0.1639421000 3 C10_0 C -0.2803448934 -0.1177148800 -0.1498535189 C3 -0.1193350000 2 C2_0 C -0.3903143625 -0.1442191754 -0.1510133075 C3 0.4659746000 2 H0_0 H -0.3615346649 -0.2790214749 -0.0938025197 H 0.3325750000 0 C0_0 C -0.3046555857 -0.3193675730 -0.0748007767 C2 0.5043514000 1 H1_0 H -0.2651366151 0.1096036397 -0.3458915851 H 0.0677642000 0 H2_0 H -0.2437568800 0.0827348694 -0.2038621303 H 0.0677642000 0 H3_0 H -0.2743530538 0.1936374118 -0.2058031202 H 0.0677642000 0 H8_0 H -0.2571614678 -0.1459748541 -0.1291585726 H 0.1201610000 0 C3_0 C -0.4157096658 -0.2227516802 -0.1174143960 C3 -0.3694294000 2 C7_0 C -0.3969641910 -0.0229238284 -0.2018899045 C3 -0.1393062000 2 N2_0 N -0.3027976304 -0.4249066349 -0.0395041121 N -0.4826460000 1 N1_0 N -0.4123694815 -0.3492851972 -0.0669996622 N 0.6580224000 2 C4_0 C -0.4455167184 -0.1785229761 -0.1337568861 C3 -0.0094750000 2 C6_0 C -0.4265014546 0.0191190665 -0.2167236672 C3 -0.1201610000 2 H7_0 H -0.3787272142 0.0404414613 -0.2305607844 H 0.1201610000 0 O0_0 O -0.3859534796 -0.3946746337 -0.0505062573 O1 -0.3770620000 2 O1_0 O -0.4354272320 -0.4124231986 -0.0415261115 O1 -0.3770620000 2 C5_0 C -0.4510313573 -0.0585238903 -0.1820412773 C3 -0.1201610000 2 H4_0 H -0.4638627387 -0.2421249107 -0.1071847830 H 0.1201610000 0 H6_0 H -0.4306182241 0.1139016623 -0.2552053725 H 0.1201610000 0 H5_0 H -0.4742071157 -0.0247509053 -0.1934271233 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2227 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0449292150 _cell_length_b 8.7121422694 _cell_length_c 16.0923873083 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.8747379644 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3486575469 0.8578107866 0.1597805500 S2 -0.0456008000 3 C8_0 C -0.2963847385 0.9244744769 0.0727030318 C3 0.4517458000 2 C11_0 C -0.4711758569 0.7154790673 0.0951684277 C3 0.0995224000 2 N0_0 N -0.1967900360 1.0448871267 0.0748629524 N -0.5066723000 2 C9_0 C -0.3663084179 0.8325186170 -0.0026011533 C3 -0.4854364000 2 C1_0 C -0.5729656371 0.6206759093 0.1305228809 C4 -0.1639421000 3 C10_0 C -0.4649695160 0.7149901152 0.0114721808 C3 -0.1193350000 2 C2_0 C -0.1695885847 1.1792219299 0.1226032101 C3 0.4659746000 2 H0_0 H -0.1479829164 1.0469327898 0.0257181529 H 0.3325750000 0 C0_0 C -0.3447288936 0.8599091153 -0.0837972165 C2 0.5043514000 1 H1_0 H -0.6694924643 0.6900825059 0.1375931915 H 0.0677642000 0 H2_0 H -0.5058153606 0.5711073622 0.1958792233 H 0.0677642000 0 H3_0 H -0.6284271580 0.5278450156 0.0838186272 H 0.0677642000 0 H8_0 H -0.5337330615 0.6365919400 -0.0404661432 H 0.1201610000 0 C3_0 C -0.0745384906 1.2984495874 0.1058779213 C3 -0.3694294000 2 C7_0 C -0.2334918737 1.2089858940 0.1894038271 C3 -0.1393062000 2 N2_0 N -0.3256871597 0.8847772027 -0.1508171231 N -0.4826460000 1 N1_0 N 0.0000311508 1.2837425173 0.0408882246 N 0.6580224000 2 C4_0 C -0.0522975320 1.4390524738 0.1516202156 C3 -0.0094750000 2 C6_0 C -0.2105993645 1.3483267323 0.2335039600 C3 -0.1201610000 2 H7_0 H -0.3066665061 1.1224671569 0.2046551920 H 0.1201610000 0 O0_0 O 0.0997016842 1.3802873651 0.0391268047 O1 -0.3770620000 2 O1_0 O -0.0377521949 1.1721808588 -0.0132511210 O1 -0.3770620000 2 C5_0 C -0.1210573146 1.4654183993 0.2143402878 C3 -0.1201610000 2 H4_0 H 0.0170588005 1.5267555476 0.1341828598 H 0.1201610000 0 H6_0 H -0.2646426101 1.3693777884 0.2830760180 H 0.1201610000 0 H5_0 H -0.1081769648 1.5757396046 0.2477994196 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2228 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.8938568597 _cell_length_b 6.4902385553 _cell_length_c 16.5828335015 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.5787421494 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3851302403 0.2204951840 0.4233448203 S2 -0.0456008000 3 C8_0 C -0.4598831039 0.2266292823 0.3179674271 C3 0.4517458000 2 C11_0 C -0.2494651265 0.2146647676 0.4041944663 C3 0.0995224000 2 N0_0 N -0.5788299043 0.2281016637 0.2819391017 N -0.5066723000 2 C9_0 C -0.3803623064 0.2246065525 0.2693254426 C3 -0.4854364000 2 C1_0 C -0.1406814992 0.2146793646 0.4765937425 C4 -0.1639421000 3 C10_0 C -0.2610713149 0.2170583041 0.3195618030 C3 -0.1193350000 2 C2_0 C -0.6720057399 0.2385023744 0.3144985785 C3 0.4659746000 2 H0_0 H -0.6073708815 0.2212052606 0.2166117629 H 0.3325750000 0 C0_0 C -0.4189870238 0.2298352221 0.1807619341 C2 0.5043514000 1 H1_0 H -0.1012787369 0.3691090761 0.4873662253 H 0.0677642000 0 H2_0 H -0.0754485765 0.1088973028 0.4643486461 H 0.0677642000 0 H3_0 H -0.1577311373 0.1651598077 0.5352676541 H 0.0677642000 0 H8_0 H -0.1873671871 0.2142423832 0.2929524518 H 0.1201610000 0 C3_0 C -0.7893717024 0.2341030202 0.2586505563 C3 -0.3694294000 2 C7_0 C -0.6603314670 0.2558983768 0.4014999810 C3 -0.1393062000 2 N2_0 N -0.4557601585 0.2348190536 0.1072734456 N -0.4826460000 1 N1_0 N -0.8137027828 0.2125525814 0.1695456928 N 0.6580224000 2 C4_0 C -0.8871267129 0.2533352521 0.2900501889 C3 -0.0094750000 2 C6_0 C -0.7575277490 0.2745636276 0.4308899117 C3 -0.1201610000 2 H7_0 H -0.5741420682 0.2586018178 0.4473110523 H 0.1201610000 0 O0_0 O -0.7292755698 0.2100950962 0.1368795109 O1 -0.3770620000 2 O1_0 O -0.9174648954 0.1964071755 0.1249849575 O1 -0.3770620000 2 C5_0 C -0.8719320588 0.2753828124 0.3752510874 C3 -0.1201610000 2 H4_0 H -0.9736794412 0.2516568472 0.2446571979 H 0.1201610000 0 H6_0 H -0.7445744806 0.2895228331 0.4984291170 H 0.1201610000 0 H5_0 H -0.9474895885 0.2950300266 0.3991816895 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2229 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 8.0475028850 _cell_length_b 9.1674701393 _cell_length_c 8.6091690750 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.4908899241 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4219006852 0.8605895940 0.2347361510 S2 -0.0456008000 3 C8_0 C -0.2271151846 0.8060400031 0.2019812721 C3 0.4517458000 2 C11_0 C -0.4097485405 1.0311650398 0.1498195132 C3 0.0995224000 2 N0_0 N -0.1477650171 0.6746398192 0.2422965265 N -0.5066723000 2 C9_0 C -0.1560567855 0.9182892219 0.1261249514 C3 -0.4854364000 2 C1_0 C -0.5533139001 1.1358095056 0.1403527292 C4 -0.1639421000 3 C10_0 C -0.2611900851 1.0456025176 0.0981315797 C3 -0.1193350000 2 C2_0 C -0.1995658212 0.5519457678 0.3094558695 C3 0.4659746000 2 H0_0 H -0.0243866257 0.6640999619 0.2263652178 H 0.3325750000 0 C0_0 C 0.0010505226 0.9002024744 0.0813636508 C2 0.5043514000 1 H1_0 H -0.5879946643 1.1516035204 0.2558092672 H 0.0677642000 0 H2_0 H -0.6682956792 1.0961711761 0.0580163640 H 0.0677642000 0 H3_0 H -0.5174888139 1.2421830476 0.0995408746 H 0.0677642000 0 H8_0 H -0.2266955544 1.1440175580 0.0415413752 H 0.1201610000 0 C3_0 C -0.0843749559 0.4325978343 0.3570353975 C3 -0.3694294000 2 C7_0 C -0.3662172986 0.5344885770 0.3346184309 C3 -0.1393062000 2 N2_0 N 0.1311686526 0.8791303914 0.0449038299 N -0.4826460000 1 N1_0 N 0.0859829940 0.4313786501 0.3327471412 N 0.6580224000 2 C4_0 C -0.1351284622 0.3089261969 0.4314978083 C3 -0.0094750000 2 C6_0 C -0.4129057381 0.4124496103 0.4093131792 C3 -0.1201610000 2 H7_0 H -0.4627979992 0.6162275363 0.2908656938 H 0.1201610000 0 O0_0 O 0.1418674465 0.5420427924 0.2714695108 O1 -0.3770620000 2 O1_0 O 0.1773019724 0.3220255066 0.3733148812 O1 -0.3770620000 2 C5_0 C -0.2961485967 0.2994998468 0.4615903864 C3 -0.1201610000 2 H4_0 H -0.0428302986 0.2215868688 0.4632758932 H 0.1201610000 0 H6_0 H -0.5439975052 0.4029576562 0.4228562021 H 0.1201610000 0 H5_0 H -0.3322678815 0.2039455679 0.5217182032 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2230 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1288934714 _cell_length_b 14.6885566205 _cell_length_c 12.2299208521 _cell_angle_alpha 90.0000000000 _cell_angle_beta 123.1999040073 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0982803912 0.6036914585 0.1159835374 S2 -0.0456008000 3 C8_0 C 0.2647618281 0.6055132643 0.0699315356 C3 0.4517458000 2 C11_0 C 0.2782812585 0.5779783109 0.2776921656 C3 0.0995224000 2 N0_0 N 0.2273020334 0.6259719523 -0.0508157003 N -0.5066723000 2 C9_0 C 0.4535625817 0.5835811809 0.1769229780 C3 -0.4854364000 2 C1_0 C 0.2285989631 0.5687886119 0.3777730122 C4 -0.1639421000 3 C10_0 C 0.4578122379 0.5686525525 0.2936733098 C3 -0.1193350000 2 C2_0 C 0.0582078192 0.6483669417 -0.1664549455 C3 0.4659746000 2 H0_0 H 0.3458890272 0.6234005207 -0.0608236693 H 0.3325750000 0 C0_0 C 0.6190348769 0.5766360022 0.1685536051 C2 0.5043514000 1 H1_0 H 0.3648247941 0.5641129107 0.4749390513 H 0.0677642000 0 H2_0 H 0.1392801390 0.5078991423 0.3612939431 H 0.0677642000 0 H3_0 H 0.1446637140 0.6272384017 0.3781861876 H 0.0677642000 0 H8_0 H 0.5917673720 0.5520560042 0.3865925481 H 0.1201610000 0 C3_0 C 0.0625934187 0.6652014476 -0.2806615108 C3 -0.3694294000 2 C7_0 C -0.1272467060 0.6555543992 -0.1821733659 C3 -0.1393062000 2 N2_0 N 0.7560876061 0.5703950540 0.1609249260 N -0.4826460000 1 N1_0 N 0.2398272761 0.6623644846 -0.2791172581 N 0.6580224000 2 C4_0 C -0.1105576292 0.6875195357 -0.4007870535 C3 -0.0094750000 2 C6_0 C -0.2950618246 0.6788280804 -0.3007849263 C3 -0.1201610000 2 H7_0 H -0.1413526370 0.6415761427 -0.1003637185 H 0.1201610000 0 O0_0 O 0.4028469565 0.6475526883 -0.1722656247 O1 -0.3770620000 2 O1_0 O 0.2321684425 0.6759114257 -0.3825959211 O1 -0.3770620000 2 C5_0 C -0.2877907912 0.6952592546 -0.4113226631 C3 -0.1201610000 2 H4_0 H -0.0986953009 0.6990988552 -0.4840243597 H 0.1201610000 0 H6_0 H -0.4344247291 0.6832180555 -0.3077349012 H 0.1201610000 0 H5_0 H -0.4194208780 0.7145004966 -0.5042836059 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2231 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3614499800 _cell_length_b 12.9721828049 _cell_length_c 12.4244440878 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.8997301181 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2113274842 0.6224410237 0.3717677706 S2 -0.0456008000 3 C8_0 C 0.0864618658 0.6288217252 0.4541052946 C3 0.4517458000 2 C11_0 C 0.0334950348 0.6386678449 0.2410017436 C3 0.0995224000 2 N0_0 N 0.1416805576 0.6189657246 0.5729441234 N -0.5066723000 2 C9_0 C -0.0889389494 0.6437014966 0.3807480719 C3 -0.4854364000 2 C1_0 C 0.0580845323 0.6347964755 0.1284247538 C4 -0.1639421000 3 C10_0 C -0.1161313337 0.6496479196 0.2600069022 C3 -0.1193350000 2 C2_0 C 0.3043819856 0.6124982537 0.6598576176 C3 0.4659746000 2 H0_0 H 0.0466179841 0.6174385997 0.6071330461 H 0.3325750000 0 C0_0 C -0.2193481627 0.6497339851 0.4258479705 C2 0.5043514000 1 H1_0 H 0.1857482185 0.6636146003 0.1368356222 H 0.0677642000 0 H2_0 H -0.0417522227 0.6813039550 0.0622933018 H 0.0677642000 0 H3_0 H 0.0462934385 0.5552827181 0.0955723825 H 0.0677642000 0 H8_0 H -0.2429534088 0.6623392232 0.1904998132 H 0.1201610000 0 C3_0 C 0.3245063674 0.5988780371 0.7792385365 C3 -0.3694294000 2 C7_0 C 0.4581009000 0.6181638470 0.6385504719 C3 -0.1393062000 2 N2_0 N -0.3228090965 0.6534864806 0.4678135197 N -0.4826460000 1 N1_0 N 0.1798025547 0.5937210998 0.8137522679 N 0.6580224000 2 C4_0 C 0.4903019511 0.5891102657 0.8688159119 C3 -0.0094750000 2 C6_0 C 0.6200143423 0.6084365091 0.7281782995 C3 -0.1201610000 2 H7_0 H 0.4537447379 0.6305806487 0.5509075010 H 0.1201610000 0 O0_0 O 0.0278631310 0.6068323142 0.7373296145 O1 -0.3770620000 2 O1_0 O 0.2053018183 0.5759531939 0.9178152407 O1 -0.3770620000 2 C5_0 C 0.6373532203 0.5927611892 0.8440570037 C3 -0.1201610000 2 H4_0 H 0.4982709263 0.5795981937 0.9576800059 H 0.1201610000 0 H6_0 H 0.7351421289 0.6132947902 0.7076865546 H 0.1201610000 0 H5_0 H 0.7649645546 0.5846137444 0.9139234270 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2232 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 4.7427885029 _cell_length_b 8.4948996167 _cell_length_c 28.9159921500 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1838853448 0.6821615062 0.9551264744 S2 -0.0456008000 3 C8_0 C 0.4114203121 0.6524254373 0.9090627284 C3 0.4517458000 2 C11_0 C 0.0976099218 0.4838741303 0.9590597779 C3 0.0995224000 2 N0_0 N 0.5591482086 0.7789545076 0.8916328979 N -0.5066723000 2 C9_0 C 0.4162739576 0.4929643201 0.8970813268 C3 -0.4854364000 2 C1_0 C -0.0992378347 0.4241648512 0.9952824857 C4 -0.1639421000 3 C10_0 C 0.2332457643 0.3998238965 0.9254072923 C3 -0.1193350000 2 C2_0 C 0.6327084119 0.8074337261 0.8463576264 C3 0.4659746000 2 H0_0 H 0.6396185890 0.8624492707 0.9137864955 H 0.3325750000 0 C0_0 C 0.5985311482 0.4260362242 0.8638724633 C2 0.5043514000 1 H1_0 H -0.2993056998 0.4892054428 0.9961836317 H 0.0677642000 0 H2_0 H -0.0064200451 0.4301653124 1.0301256206 H 0.0677642000 0 H3_0 H -0.1476399824 0.3004397443 0.9880040100 H 0.0677642000 0 H8_0 H 0.2058990562 0.2739833510 0.9200731213 H 0.1201610000 0 C3_0 C 0.8429554243 0.9214894416 0.8348998152 C3 -0.3694294000 2 C7_0 C 0.5016370326 0.7279486580 0.8093322408 C3 -0.1393062000 2 N2_0 N 0.7522604030 0.3686452872 0.8370990012 N -0.4826460000 1 N1_0 N 0.9884698998 1.0114806431 0.8694042788 N 0.6580224000 2 C4_0 C 0.9212118016 0.9473001286 0.7886067445 C3 -0.0094750000 2 C6_0 C 0.5780238603 0.7570240923 0.7639428712 C3 -0.1201610000 2 H7_0 H 0.3330062395 0.6449612681 0.8168829940 H 0.1201610000 0 O0_0 O 0.8963656891 1.0117505661 0.9106619408 O1 -0.3770620000 2 O1_0 O 1.2036474563 1.0862678459 0.8584806414 O1 -0.3770620000 2 C5_0 C 0.7919736569 0.8654079852 0.7532084722 C3 -0.1201610000 2 H4_0 H 1.0849188871 1.0337402641 0.7817512633 H 0.1201610000 0 H6_0 H 0.4671854298 0.6965131166 0.7361237390 H 0.1201610000 0 H5_0 H 0.8584622465 0.8833915075 0.7175715253 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2233 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 8.2296267547 _cell_length_b 7.0394175795 _cell_length_c 21.0871834745 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.9505194053 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6912797671 0.6775546292 0.5695988803 S2 -0.0456008000 3 C8_0 C -0.8878981693 0.7003321204 0.5489745535 C3 0.4517458000 2 C11_0 C -0.7584146439 0.5944591143 0.6456075809 C3 0.0995224000 2 N0_0 N -0.9354247474 0.7639411807 0.4922806304 N -0.5066723000 2 C9_0 C -1.0016806778 0.6421726436 0.5996108460 C3 -0.4854364000 2 C1_0 C -0.6402294079 0.5482707325 0.6922230391 C4 -0.1639421000 3 C10_0 C -0.9252589734 0.5833120296 0.6539949695 C3 -0.1193350000 2 C2_0 C -0.8489541549 0.8235052605 0.4368284815 C3 0.4659746000 2 H0_0 H -1.0602474207 0.7656333195 0.4883608739 H 0.3325750000 0 C0_0 C -1.1712811707 0.6404683876 0.5953859181 C2 0.5043514000 1 H1_0 H -0.7058626200 0.4891655614 0.7358070128 H 0.0677642000 0 H2_0 H -0.5733048665 0.6754562292 0.7049832293 H 0.0677642000 0 H3_0 H -0.5485104715 0.4444946579 0.6729404909 H 0.0677642000 0 H8_0 H -0.9938779173 0.5330292677 0.6976411390 H 0.1201610000 0 C3_0 C -0.9336846153 0.8686276027 0.3826213133 C3 -0.3694294000 2 C7_0 C -0.6768484617 0.8411031380 0.4289905554 C3 -0.1393062000 2 N2_0 N -1.3117334010 0.6378358080 0.5905094084 N -0.4826460000 1 N1_0 N -1.1082656235 0.8641635234 0.3843963228 N 0.6580224000 2 C4_0 C -0.8465567070 0.9205660335 0.3242833698 C3 -0.0094750000 2 C6_0 C -0.5936177508 0.8943545045 0.3713196754 C3 -0.1201610000 2 H7_0 H -0.6065615539 0.8119357605 0.4687454093 H 0.1201610000 0 O0_0 O -1.1941477859 0.8217829351 0.4359416517 O1 -0.3770620000 2 O1_0 O -1.1732786496 0.9029101711 0.3352020572 O1 -0.3770620000 2 C5_0 C -0.6784538930 0.9323003718 0.3182767276 C3 -0.1201610000 2 H4_0 H -0.9146491183 0.9519729208 0.2841999770 H 0.1201610000 0 H6_0 H -0.4607662012 0.9059641308 0.3676563856 H 0.1201610000 0 H5_0 H -0.6142879171 0.9726549979 0.2725370952 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2234 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5614610209 _cell_length_b 11.8357040574 _cell_length_c 13.5474708484 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.3372308267 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7209487939 0.1164474403 -0.0226818534 S2 -0.0456008000 3 C8_0 C -0.7835572611 0.2461364226 0.0223765109 C3 0.4517458000 2 C11_0 C -0.8050653902 0.0417769637 0.0746897122 C3 0.0995224000 2 N0_0 N -0.7586371381 0.3503350354 -0.0191750459 N -0.5066723000 2 C9_0 C -0.8683994858 0.2302218804 0.1109040670 C3 -0.4854364000 2 C1_0 C -0.7851047376 -0.0833669464 0.0797791073 C4 -0.1639421000 3 C10_0 C -0.8799357531 0.1140368877 0.1390658113 C3 -0.1193350000 2 C2_0 C -0.6531849643 0.3846130838 -0.0926368176 C3 0.4659746000 2 H0_0 H -0.8180383752 0.4184547303 0.0136753726 H 0.3325750000 0 C0_0 C -0.9267942342 0.3211582577 0.1675234235 C2 0.5043514000 1 H1_0 H -0.6449551445 -0.1078946863 0.0875276784 H 0.0677642000 0 H2_0 H -0.8416771084 -0.1259465762 0.0131688516 H 0.0677642000 0 H3_0 H -0.8516772809 -0.1149528133 0.1439922798 H 0.0677642000 0 H8_0 H -0.9399007491 0.0849216034 0.2056029630 H 0.1201610000 0 C3_0 C -0.6243246934 0.5024889771 -0.1104726699 C3 -0.3694294000 2 C7_0 C -0.5638695872 0.3082617692 -0.1526530914 C3 -0.1393062000 2 N2_0 N -0.9716378923 0.3982931834 0.2141721459 N -0.4826460000 1 N1_0 N -0.7080372939 0.5904858059 -0.0567166268 N 0.6580224000 2 C4_0 C -0.5070722115 0.5375620555 -0.1811046260 C3 -0.0094750000 2 C6_0 C -0.4494541546 0.3447691830 -0.2221616893 C3 -0.1201610000 2 H7_0 H -0.5848630972 0.2181140732 -0.1441358815 H 0.1201610000 0 O0_0 O -0.8161761647 0.5640420897 0.0070463175 O1 -0.3770620000 2 O1_0 O -0.6726314842 0.6910334606 -0.0744076663 O1 -0.3770620000 2 C5_0 C -0.4189512339 0.4602138235 -0.2364643087 C3 -0.1201610000 2 H4_0 H -0.4861919202 0.6278162189 -0.1890391587 H 0.1201610000 0 H6_0 H -0.3819674338 0.2829522279 -0.2663059931 H 0.1201610000 0 H5_0 H -0.3248281377 0.4886455675 -0.2888963529 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2235 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 8.1761386194 _cell_length_b 13.3441122536 _cell_length_c 22.5839098994 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5046296198 0.6373925993 0.5325254519 S2 -0.0456008000 3 C8_0 C 0.7070189654 0.6249850813 0.5119248064 C3 0.4517458000 2 C11_0 C 0.5511321316 0.6330660582 0.6077167824 C3 0.0995224000 2 N0_0 N 0.7696567535 0.6260144706 0.4556598291 N -0.5066723000 2 C9_0 C 0.8064025232 0.6155279223 0.5622500655 C3 -0.4854364000 2 C1_0 C 0.4209398353 0.6465030632 0.6531963973 C4 -0.1639421000 3 C10_0 C 0.7154160539 0.6201302181 0.6160446213 C3 -0.1193350000 2 C2_0 C 0.6969876898 0.6248078205 0.4010542369 C3 0.4659746000 2 H0_0 H 0.8957367559 0.6207821108 0.4520880827 H 0.3325750000 0 C0_0 C 0.9774054683 0.6053574184 0.5593220234 C2 0.5043514000 1 H1_0 H 0.4663574867 0.6254662686 0.6971615707 H 0.0677642000 0 H2_0 H 0.3125506629 0.6009991205 0.6432056954 H 0.0677642000 0 H3_0 H 0.3808138066 0.7251563245 0.6550523375 H 0.0677642000 0 H8_0 H 0.7724094803 0.6142322651 0.6594043485 H 0.1201610000 0 C3_0 C 0.7956514560 0.6152250641 0.3487125703 C3 -0.3694294000 2 C7_0 C 0.5259510302 0.6316343378 0.3924560424 C3 -0.1393062000 2 N2_0 N 1.1200017440 0.5978245233 0.5567394117 N -0.4826460000 1 N1_0 N 0.9705761199 0.6078720787 0.3506580143 N 0.6580224000 2 C4_0 C 0.7229839542 0.6118307766 0.2923335243 C3 -0.0094750000 2 C6_0 C 0.4571256393 0.6289779197 0.3364751856 C3 -0.1201610000 2 H7_0 H 0.4445893620 0.6388560667 0.4302687795 H 0.1201610000 0 O0_0 O 1.0477071413 0.5902006856 0.3039233338 O1 -0.3770620000 2 O1_0 O 1.0445235924 0.6198955912 0.3994265098 O1 -0.3770620000 2 C5_0 C 0.5555501069 0.6190331777 0.2857857544 C3 -0.1201610000 2 H4_0 H 0.8039179143 0.6030081588 0.2545146172 H 0.1201610000 0 H6_0 H 0.3244159901 0.6332721531 0.3322602809 H 0.1201610000 0 H5_0 H 0.5003225490 0.6157781344 0.2419275320 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2236 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 74.5918790286 _cell_length_b 8.1471895484 _cell_length_c 7.8790736914 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0447763697 0.2336870960 -0.3397522350 S2 -0.0456008000 3 C8_0 C -0.0510001724 0.0310352408 -0.3131969090 C3 0.4517458000 2 C11_0 C -0.0260349098 0.1825582133 -0.4602021697 C3 0.0995224000 2 N0_0 N -0.0653205423 -0.0274651612 -0.2232435061 N -0.5066723000 2 C9_0 C -0.0388476669 -0.0724104461 -0.3972377793 C3 -0.4854364000 2 C1_0 C -0.0135409583 0.3117300643 -0.5243401828 C4 -0.1639421000 3 C10_0 C -0.0248734202 0.0162545568 -0.4801316433 C3 -0.1193350000 2 C2_0 C -0.0788180864 0.0499506812 -0.1365613156 C3 0.4659746000 2 H0_0 H -0.0665053836 -0.1539985563 -0.2140588741 H 0.3325750000 0 C0_0 C -0.0399267833 -0.2447286498 -0.3936933025 C2 0.5043514000 1 H1_0 H -0.0037135165 0.3479699750 -0.4269628787 H 0.0677642000 0 H2_0 H -0.0206987363 0.4231368780 -0.5629310912 H 0.0677642000 0 H3_0 H -0.0060331620 0.2654223784 -0.6342898440 H 0.0677642000 0 H8_0 H -0.0144737697 -0.0440405738 -0.5537934032 H 0.1201610000 0 C3_0 C -0.0923809950 -0.0449541745 -0.0525156648 C3 -0.3694294000 2 C7_0 C -0.0804611762 0.2224950194 -0.1252646121 C3 -0.1393062000 2 N2_0 N -0.0405558383 -0.3883300849 -0.3886967405 N -0.4826460000 1 N1_0 N -0.0926802465 -0.2212985905 -0.0551195234 N 0.6580224000 2 C4_0 C -0.1062449531 0.0319491171 0.0381255095 C3 -0.0094750000 2 C6_0 C -0.0942038724 0.2959009876 -0.0346957253 C3 -0.1201610000 2 H7_0 H -0.0707746556 0.3016461503 -0.1880346695 H 0.1201610000 0 O0_0 O -0.0798019361 -0.2987161531 -0.1235610202 O1 -0.3770620000 2 O1_0 O -0.1055132597 -0.2955922207 0.0107972329 O1 -0.3770620000 2 C5_0 C -0.1071614110 0.2009380643 0.0492817121 C3 -0.1201610000 2 H4_0 H -0.1161525559 -0.0464106191 0.0985913891 H 0.1201610000 0 H6_0 H -0.0948383281 0.4295351878 -0.0295928411 H 0.1201610000 0 H5_0 H -0.1178203791 0.2596046154 0.1220874280 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2237 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 16.0432692435 _cell_length_b 3.9121329199 _cell_length_c 19.1046318304 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0425212773 0.9371030497 0.1237929687 S2 -0.0456008000 3 C8_0 C 0.0561379264 1.0655645497 0.0983560150 C3 0.4517458000 2 C11_0 C -0.0752926704 0.8730746303 0.0383533210 C3 0.0995224000 2 N0_0 N 0.1211416771 1.1440324508 0.1428366923 N -0.5066723000 2 C9_0 C 0.0628596243 1.0543314744 0.0252793832 C3 -0.4854364000 2 C1_0 C -0.1622765585 0.7612319207 0.0235830588 C4 -0.1639421000 3 C10_0 C -0.0122152142 0.9421282942 -0.0077636804 C3 -0.1193350000 2 C2_0 C 0.1203459873 1.2708747143 0.2098356809 C3 0.4659746000 2 H0_0 H 0.1811502848 1.1016476485 0.1253061106 H 0.3325750000 0 C0_0 C 0.1337734174 1.1587513234 -0.0127658651 C2 0.5043514000 1 H1_0 H -0.2069485805 0.8843533504 0.0590160102 H 0.0677642000 0 H2_0 H -0.1694882934 0.4840897682 0.0299899955 H 0.0677642000 0 H3_0 H -0.1801809653 0.8279317729 -0.0300154715 H 0.0677642000 0 H8_0 H -0.0185812092 0.9180526142 -0.0642390107 H 0.1201610000 0 C3_0 C 0.1963141232 1.3105211826 0.2487041047 C3 -0.3694294000 2 C7_0 C 0.0461059762 1.3724894202 0.2437194707 C3 -0.1393062000 2 N2_0 N 0.1908850077 1.2485931587 -0.0462042864 N -0.4826460000 1 N1_0 N 0.2755817472 1.1994364705 0.2223799300 N 0.6580224000 2 C4_0 C 0.1961046792 1.4543802392 0.3161087029 C3 -0.0094750000 2 C6_0 C 0.0471688106 1.5140385458 0.3100986546 C3 -0.1201610000 2 H7_0 H -0.0135479464 1.3464637003 0.2172749179 H 0.1201610000 0 O0_0 O 0.3380451048 1.2117265832 0.2607629310 O1 -0.3770620000 2 O1_0 O 0.2800848069 1.0863161146 0.1600669223 O1 -0.3770620000 2 C5_0 C 0.1223487976 1.5586553588 0.3466842577 C3 -0.1201610000 2 H4_0 H 0.2550928654 1.4821960795 0.3436625351 H 0.1201610000 0 H6_0 H -0.0120429816 1.5926641655 0.3331870340 H 0.1201610000 0 H5_0 H 0.1234733359 1.6728371634 0.3986027758 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2238 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.4523253262 _cell_length_b 16.1104795388 _cell_length_c 20.5360579448 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5689465997 0.5834566204 0.6204066312 S2 -0.0456008000 3 C8_0 C 0.6634717396 0.6811715421 0.6137021719 C3 0.4517458000 2 C11_0 C 0.5225512214 0.5966543253 0.7028276478 C3 0.0995224000 2 N0_0 N 0.7134194079 0.7191647975 0.5566637422 N -0.5066723000 2 C9_0 C 0.6626335760 0.7212785338 0.6742221438 C3 -0.4854364000 2 C1_0 C 0.4352187619 0.5290218182 0.7406936446 C4 -0.1639421000 3 C10_0 C 0.5800419659 0.6725576144 0.7240937515 C3 -0.1193350000 2 C2_0 C 0.7394171385 0.6849061859 0.4960210968 C3 0.4659746000 2 H0_0 H 0.7126462200 0.7831995287 0.5556772468 H 0.3325750000 0 C0_0 C 0.7341434057 0.8014171107 0.6831292291 C2 0.5043514000 1 H1_0 H 0.4413923828 0.5434050767 0.7928673827 H 0.0677642000 0 H2_0 H 0.4998637820 0.4688354932 0.7317577935 H 0.0677642000 0 H3_0 H 0.2930922367 0.5226138446 0.7277030261 H 0.0677642000 0 H8_0 H 0.5661497991 0.6924695183 0.7744261138 H 0.1201610000 0 C3_0 C 0.7267387254 0.7349025653 0.4386302631 C3 -0.3694294000 2 C7_0 C 0.7796548717 0.6000389674 0.4872086573 C3 -0.1393062000 2 N2_0 N 0.7955375797 0.8678203749 0.6898056917 N -0.4826460000 1 N1_0 N 0.6803582795 0.8211212990 0.4412687101 N 0.6580224000 2 C4_0 C 0.7570153718 0.7005636254 0.3767884387 C3 -0.0094750000 2 C6_0 C 0.8103830037 0.5673521541 0.4257927329 C3 -0.1201610000 2 H7_0 H 0.7957575124 0.5602895524 0.5296747556 H 0.1201610000 0 O0_0 O 0.6994243248 0.8599189052 0.4943834185 O1 -0.3770620000 2 O1_0 O 0.6227133851 0.8560624603 0.3911162126 O1 -0.3770620000 2 C5_0 C 0.8003739441 0.6177257413 0.3700786574 C3 -0.1201610000 2 H4_0 H 0.7499321863 0.7415588061 0.3348618591 H 0.1201610000 0 H6_0 H 0.8457758271 0.5018871728 0.4213961438 H 0.1201610000 0 H5_0 H 0.8281370240 0.5927491117 0.3219182894 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2239 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 34.4715286802 _cell_length_b 29.5856659185 _cell_length_c 4.7079148146 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7129318646 -0.3064220296 -1.6930407421 S2 -0.0456008000 3 C8_0 C -0.6826799058 -0.3524597003 -1.7348770608 C3 0.4517458000 2 C11_0 C -0.6822802977 -0.2804102253 -1.4482810157 C3 0.0995224000 2 N0_0 N -0.6879477716 -0.3890500592 -1.9087819266 N -0.5066723000 2 C9_0 C -0.6496528951 -0.3472297663 -1.5628730575 C3 -0.4854364000 2 C1_0 C -0.6919766671 -0.2351220880 -1.3293649931 C4 -0.1639421000 3 C10_0 C -0.6500720046 -0.3063160992 -1.4017379059 C3 -0.1193350000 2 C2_0 C -0.7175832430 -0.4012364093 -2.0871753851 C3 0.4659746000 2 H0_0 H -0.6653855121 -0.4123024249 -1.9192236975 H 0.3325750000 0 C0_0 C -0.6193580850 -0.3791548216 -1.5606227243 C2 0.5043514000 1 H1_0 H -0.6894359158 -0.2087122160 -1.4927892342 H 0.0677642000 0 H2_0 H -0.6716483237 -0.2266727553 -1.1584451367 H 0.0677642000 0 H3_0 H -0.7215200589 -0.2338872440 -1.2416249849 H 0.0677642000 0 H8_0 H -0.6268076644 -0.2960355640 -1.2597595053 H 0.1201610000 0 C3_0 C -0.7134043160 -0.4398616455 -2.2685787188 C3 -0.3694294000 2 C7_0 C -0.7532039310 -0.3777586964 -2.1031593506 C3 -0.1393062000 2 N2_0 N -0.5943158018 -0.4059511107 -1.5647277837 N -0.4826460000 1 N1_0 N -0.6794214854 -0.4681021630 -2.2669977790 N 0.6580224000 2 C4_0 C -0.7429889760 -0.4521477065 -2.4587379124 C3 -0.0094750000 2 C6_0 C -0.7821277607 -0.3907718990 -2.2900653462 C3 -0.1201610000 2 H7_0 H -0.7588588750 -0.3495024645 -1.9614971790 H 0.1201610000 0 O0_0 O -0.6527116270 -0.4600106526 -2.0893400267 O1 -0.3770620000 2 O1_0 O -0.6772192938 -0.5001852631 -2.4376390307 O1 -0.3770620000 2 C5_0 C -0.7771519006 -0.4278584666 -2.4721150048 C3 -0.1201610000 2 H4_0 H -0.7377999448 -0.4813230323 -2.5940596137 H 0.1201610000 0 H6_0 H -0.8090977162 -0.3716444751 -2.2928418233 H 0.1201610000 0 H5_0 H -0.7996944901 -0.4375215418 -2.6222229052 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2240 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 22.5016303798 _cell_length_b 7.3595199869 _cell_length_c 7.4784805108 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7928325369 0.7161326355 0.4928491858 S2 -0.0456008000 3 C8_0 C 0.7712979539 0.9260292312 0.5735349502 C3 0.4517458000 2 C11_0 C 0.8680775836 0.7653766241 0.5146098472 C3 0.0995224000 2 N0_0 N 0.7145293125 0.9895586181 0.5962961673 N -0.5066723000 2 C9_0 C 0.8215958806 1.0303248244 0.6163318497 C3 -0.4854364000 2 C1_0 C 0.9135733436 0.6249865715 0.4711066727 C4 -0.1639421000 3 C10_0 C 0.8759122198 0.9370518933 0.5806076441 C3 -0.1193350000 2 C2_0 C 0.6602278150 0.9135832600 0.5618887282 C3 0.4659746000 2 H0_0 H 0.7100993870 1.1205160672 0.6460486060 H 0.3325750000 0 C0_0 C 0.8181824671 1.2033154757 0.6960874574 C2 0.5043514000 1 H1_0 H 0.9115884567 0.5813641434 0.3308976316 H 0.0677642000 0 H2_0 H 0.9070328704 0.5026132724 0.5532922126 H 0.0677642000 0 H3_0 H 0.9581638179 0.6784852726 0.4988319814 H 0.0677642000 0 H8_0 H 0.9191932480 0.9956220018 0.6097527828 H 0.1201610000 0 C3_0 C 0.6071614867 1.0184218043 0.5879562192 C3 -0.3694294000 2 C7_0 C 0.6527523749 0.7342738532 0.4980260768 C3 -0.1393062000 2 N2_0 N 0.8152888101 1.3446080480 0.7678867207 N -0.4826460000 1 N1_0 N 0.6077663980 1.2002488017 0.6568466803 N 0.6580224000 2 C4_0 C 0.5510736327 0.9451346523 0.5471787288 C3 -0.0094750000 2 C6_0 C 0.5970690124 0.6651629133 0.4597733763 C3 -0.1201610000 2 H7_0 H 0.6907477769 0.6458259977 0.4762656567 H 0.1201610000 0 O0_0 O 0.6563558032 1.2705604360 0.7063810624 O1 -0.3770620000 2 O1_0 O 0.5598764965 1.2859174783 0.6680863617 O1 -0.3770620000 2 C5_0 C 0.5454554622 0.7701271561 0.4831978712 C3 -0.1201610000 2 H4_0 H 0.5127549244 1.0323428799 0.5684953427 H 0.1201610000 0 H6_0 H 0.5941578730 0.5264262492 0.4101807699 H 0.1201610000 0 H5_0 H 0.5019329266 0.7150668642 0.4498370391 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2241 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 13.2114926756 _cell_length_b 22.8459775185 _cell_length_c 8.0591141021 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1358966838 0.4095122515 1.2399519176 S2 -0.0456008000 3 C8_0 C -0.1239462088 0.3882465640 1.4446042988 C3 0.4517458000 2 C11_0 C -0.1330830683 0.4835972105 1.2892152955 C3 0.0995224000 2 N0_0 N -0.1228090882 0.3321077746 1.5043884425 N -0.5066723000 2 C9_0 C -0.1157311623 0.4376987758 1.5475229150 C3 -0.4854364000 2 C1_0 C -0.1393695848 0.5295350255 1.1584037405 C4 -0.1639421000 3 C10_0 C -0.1221049043 0.4912228897 1.4565341306 C3 -0.1193350000 2 C2_0 C -0.1246627315 0.2789669422 1.4261537059 C3 0.4659746000 2 H0_0 H -0.1179864961 0.3271068814 1.6320907517 H 0.3325750000 0 C0_0 C -0.0997471043 0.4345002071 1.7200558921 C2 0.5043514000 1 H1_0 H -0.0709236277 0.5307439255 1.0807205629 H 0.0677642000 0 H2_0 H -0.1480306761 0.5723792303 1.2184126404 H 0.0677642000 0 H3_0 H -0.2035595627 0.5222981730 1.0742874210 H 0.0677642000 0 H8_0 H -0.1158643332 0.5341286405 1.5142506094 H 0.1201610000 0 C3_0 C -0.1187879486 0.2259314536 1.5214407432 C3 -0.3694294000 2 C7_0 C -0.1313331253 0.2724609573 1.2519795844 C3 -0.1393062000 2 N2_0 N -0.0846670168 0.4316984432 1.8631108412 N -0.4826460000 1 N1_0 N -0.1134592722 0.2256044965 1.6988033068 N 0.6580224000 2 C4_0 C -0.1177924228 0.1710042605 1.4428423884 C3 -0.0094750000 2 C6_0 C -0.1315756757 0.2179319778 1.1773278097 C3 -0.1201610000 2 H7_0 H -0.1353385519 0.3107914786 1.1724286298 H 0.1201610000 0 O0_0 O -0.1159230833 0.2736965374 1.7774251213 O1 -0.3770620000 2 O1_0 O -0.1067191292 0.1779526972 1.7739800447 O1 -0.3770620000 2 C5_0 C -0.1247306777 0.1666119478 1.2726701231 C3 -0.1201610000 2 H4_0 H -0.1103395427 0.1324323618 1.5204353464 H 0.1201610000 0 H6_0 H -0.1353553394 0.2153246784 1.0424497744 H 0.1201610000 0 H5_0 H -0.1236170320 0.1237813200 1.2134104095 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2242 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.8719057130 _cell_length_b 19.6461829025 _cell_length_c 8.9400788704 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.7045358311 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8299144108 0.8123666995 0.8689874880 S2 -0.0456008000 3 C8_0 C 1.1348891624 0.7970922189 1.0720734771 C3 0.4517458000 2 C11_0 C 0.7191254610 0.8937709984 0.9117373163 C3 0.0995224000 2 N0_0 N 1.3395336336 0.7389854647 1.1364104571 N -0.5066723000 2 C9_0 C 1.1476410720 0.8539242576 1.1694788218 C3 -0.4854364000 2 C1_0 C 0.4543760926 0.9385781408 0.7787938835 C4 -0.1639421000 3 C10_0 C 0.9076977215 0.9078951332 1.0759509620 C3 -0.1193350000 2 C2_0 C 1.3957341428 0.6810014511 1.0639603430 C3 0.4659746000 2 H0_0 H 1.4905563658 0.7371460489 1.2635489478 H 0.3325750000 0 C0_0 C 1.3878009153 0.8577316513 1.3387454078 C2 0.5043514000 1 H1_0 H 0.1850685713 0.9129417451 0.7035003037 H 0.0677642000 0 H2_0 H 0.5775202747 0.9543032248 0.6934730089 H 0.0677642000 0 H3_0 H 0.3963855271 0.9842126474 0.8353058159 H 0.0677642000 0 H8_0 H 0.8775502165 0.9558693745 1.1299237339 H 0.1201610000 0 C3_0 C 1.6303104845 0.6272587843 1.1642592048 C3 -0.3694294000 2 C7_0 C 1.2366114719 0.6706471707 0.8918384426 C3 -0.1393062000 2 N2_0 N 1.5944895843 0.8611243024 1.4786393338 N -0.4826460000 1 N1_0 N 1.8218622550 0.6319350714 1.3401552510 N 0.6580224000 2 C4_0 C 1.6880242128 0.5670794439 1.0923980909 C3 -0.0094750000 2 C6_0 C 1.2997635957 0.6112827574 0.8237190753 C3 -0.1201610000 2 H7_0 H 1.0625139641 0.7099445146 0.8090127464 H 0.1201610000 0 O0_0 O 1.7760741966 0.6843014175 1.4127850977 O1 -0.3770620000 2 O1_0 O 2.0320119260 0.5841184899 1.4188605986 O1 -0.3770620000 2 C5_0 C 1.5238805243 0.5587086195 0.9238355274 C3 -0.1201610000 2 H4_0 H 1.8675684801 0.5278761373 1.1736172724 H 0.1201610000 0 H6_0 H 1.1754163285 0.6062264458 0.6900244180 H 0.1201610000 0 H5_0 H 1.5740967700 0.5120086543 0.8706207132 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2243 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 3_1 2 1' _symmetry_Int_Tables_number 152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 y,x,-z 5 x-y,-y,-z+2/3 6 -x,-x+y,-z+1/3 _cell_length_a 8.3808411602 _cell_length_b 8.3808411602 _cell_length_c 30.8198765776 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3248973006 0.3922658893 -0.2291309731 S2 -0.0456008000 3 C8_0 C 0.1187561954 0.3195502088 -0.2023197917 C3 0.4517458000 2 C11_0 C 0.2516313448 0.4562302620 -0.2753242756 C3 0.0995224000 2 N0_0 N 0.0737963699 0.2480288386 -0.1612355097 N -0.5066723000 2 C9_0 C -0.0018649477 0.3472815881 -0.2287486825 C3 -0.4854364000 2 C1_0 C 0.3762907110 0.5346355834 -0.3135260150 C4 -0.1639421000 3 C10_0 C 0.0761272987 0.4239897802 -0.2700068524 C3 -0.1193350000 2 C2_0 C 0.1636102490 0.1966970531 -0.1321770463 C3 0.4659746000 2 H0_0 H -0.0507998180 0.2253515530 -0.1488341643 H 0.3325750000 0 C0_0 C -0.1778007870 0.3099539787 -0.2153011592 C2 0.5043514000 1 H1_0 H 0.3007460787 0.5511544014 -0.3406044554 H 0.0677642000 0 H2_0 H 0.4255455129 0.4423356542 -0.3247868558 H 0.0677642000 0 H3_0 H 0.4962331148 0.6704162124 -0.3063383266 H 0.0677642000 0 H8_0 H 0.0028495600 0.4557250885 -0.2945164089 H 0.1201610000 0 C3_0 C 0.0862889279 0.1284777956 -0.0899899905 C3 -0.3694294000 2 C7_0 C 0.3318535359 0.2040963518 -0.1417037691 C3 -0.1393062000 2 N2_0 N -0.3227553257 0.2828836921 -0.2040466200 N -0.4826460000 1 N1_0 N -0.0841063739 0.1120549124 -0.0761542538 N 0.6580224000 2 C4_0 C 0.1755728129 0.0717296762 -0.0602209014 C3 -0.0094750000 2 C6_0 C 0.4171389247 0.1473829184 -0.1120804842 C3 -0.1201610000 2 H7_0 H 0.3973906325 0.2502200363 -0.1731966373 H 0.1201610000 0 O0_0 O -0.1771445599 0.1492319473 -0.1026779901 O1 -0.3770620000 2 O1_0 O -0.1392180464 0.0627052947 -0.0382195732 O1 -0.3770620000 2 C5_0 C 0.3397745449 0.0809270267 -0.0710025568 C3 -0.1201610000 2 H4_0 H 0.1095552730 0.0168005797 -0.0291000953 H 0.1201610000 0 H6_0 H 0.5450381364 0.1526736936 -0.1213095403 H 0.1201610000 0 H5_0 H 0.4071747516 0.0342302448 -0.0482799852 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2244 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.0317228526 _cell_length_b 12.3556939720 _cell_length_c 24.4599209639 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4508735988 0.3506758682 0.0614367641 S2 -0.0456008000 3 C8_0 C 0.5435053532 0.2563353701 0.1035488612 C3 0.4517458000 2 C11_0 C 0.4925224568 0.4560615112 0.1058755238 C3 0.0995224000 2 N0_0 N 0.5603744460 0.1496755922 0.0868375979 N -0.5066723000 2 C9_0 C 0.6007656157 0.3051161624 0.1515169748 C3 -0.4854364000 2 C1_0 C 0.4514819288 0.5702661941 0.0912294337 C4 -0.1639421000 3 C10_0 C 0.5693520983 0.4190735986 0.1523676217 C3 -0.1193350000 2 C2_0 C 0.5084981788 0.0594606675 0.1145664459 C3 0.4659746000 2 H0_0 H 0.6088273035 0.1331178476 0.0489139968 H 0.3325750000 0 C0_0 C 0.6908154077 0.2476238133 0.1917340568 C2 0.5043514000 1 H1_0 H 0.3339574943 0.5767626847 0.0686340739 H 0.0677642000 0 H2_0 H 0.5493212681 0.6054643582 0.0652424312 H 0.0677642000 0 H3_0 H 0.4423647828 0.6183464419 0.1288165450 H 0.0677642000 0 H8_0 H 0.6062981217 0.4721889832 0.1857060191 H 0.1201610000 0 C3_0 C 0.5380997993 -0.0470375895 0.0939006718 C3 -0.3694294000 2 C7_0 C 0.4190560462 0.0675294865 0.1641511254 C3 -0.1393062000 2 N2_0 N 0.7667022423 0.1988071747 0.2243140215 N -0.4826460000 1 N1_0 N 0.6259544612 -0.0666001231 0.0439522067 N 0.6580224000 2 C4_0 C 0.4803230790 -0.1385889337 0.1223362485 C3 -0.0094750000 2 C6_0 C 0.3624618826 -0.0235927024 0.1911194686 C3 -0.1201610000 2 H7_0 H 0.3916073092 0.1468973719 0.1811458747 H 0.1201610000 0 O0_0 O 0.6795398131 0.0129997146 0.0163386234 O1 -0.3770620000 2 O1_0 O 0.6480037528 -0.1615558985 0.0282164268 O1 -0.3770620000 2 C5_0 C 0.3937401301 -0.1280663802 0.1706935940 C3 -0.1201610000 2 H4_0 H 0.5066590953 -0.2172615684 0.1045762504 H 0.1201610000 0 H6_0 H 0.2900294011 -0.0124102716 0.2283975257 H 0.1201610000 0 H5_0 H 0.3497925186 -0.1992857163 0.1925586916 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2245 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.1630308012 _cell_length_b 22.2863971164 _cell_length_c 16.0685855726 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.7689662550 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2672568473 -0.1446887423 0.5989016048 S2 -0.0456008000 3 C8_0 C -0.2606693579 -0.1551282731 0.7063066289 C3 0.4517458000 2 C11_0 C -0.2567878571 -0.0671306693 0.6095230355 C3 0.0995224000 2 N0_0 N -0.2486442500 -0.2097092023 0.7477107346 N -0.5066723000 2 C9_0 C -0.2519650887 -0.0997858277 0.7486070421 C3 -0.4854364000 2 C1_0 C -0.2529362326 -0.0287048390 0.5342109282 C4 -0.1639421000 3 C10_0 C -0.2491628763 -0.0503507986 0.6924438096 C3 -0.1193350000 2 C2_0 C -0.2983745665 -0.2656715594 0.7118225734 C3 0.4659746000 2 H0_0 H -0.1806229648 -0.2113689732 0.8149610788 H 0.3325750000 0 C0_0 C -0.2435388816 -0.0948380087 0.8371575442 C2 0.5043514000 1 H1_0 H -0.3669477827 -0.0417807229 0.4728969733 H 0.0677642000 0 H2_0 H -0.1096304173 -0.0323026192 0.5230368824 H 0.0677642000 0 H3_0 H -0.2763268538 0.0185198821 0.5472755666 H 0.0677642000 0 H8_0 H -0.2419574213 -0.0038763381 0.7136757042 H 0.1201610000 0 C3_0 C -0.2333830313 -0.3185121916 0.7636840907 C3 -0.3694294000 2 C7_0 C -0.4167887495 -0.2741983707 0.6233738617 C3 -0.1393062000 2 N2_0 N -0.2352516262 -0.0914935796 0.9110360159 N -0.4826460000 1 N1_0 N -0.1179613503 -0.3164478392 0.8552171438 N 0.6580224000 2 C4_0 C -0.2813290724 -0.3757735079 0.7263667746 C3 -0.0094750000 2 C6_0 C -0.4650445037 -0.3310166307 0.5884284321 C3 -0.1201610000 2 H7_0 H -0.4757945040 -0.2354549008 0.5820463023 H 0.1201610000 0 O0_0 O -0.0852197669 -0.2661192618 0.8940744110 O1 -0.3770620000 2 O1_0 O -0.0535935059 -0.3641040261 0.8943129861 O1 -0.3770620000 2 C5_0 C -0.3959050913 -0.3824977922 0.6396136001 C3 -0.1201610000 2 H4_0 H -0.2250305569 -0.4139306512 0.7691588796 H 0.1201610000 0 H6_0 H -0.5604718805 -0.3359852985 0.5206293495 H 0.1201610000 0 H5_0 H -0.4342571193 -0.4269853926 0.6113183510 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2246 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9207930316 _cell_length_b 23.9826937364 _cell_length_c 13.0412209572 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.8154256783 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1364293175 -0.2746991306 0.2392992089 S2 -0.0456008000 3 C8_0 C -1.0819633693 -0.3266631325 0.3284205208 C3 0.4517458000 2 C11_0 C -1.0065482396 -0.2222049861 0.3197770520 C3 0.0995224000 2 N0_0 N -1.1258057457 -0.3828258226 0.3178493628 N -0.5066723000 2 C9_0 C -0.9650324379 -0.3033809073 0.4176445469 C3 -0.4854364000 2 C1_0 C -0.9918429951 -0.1630700168 0.2852137741 C4 -0.1639421000 3 C10_0 C -0.9248657913 -0.2442722211 0.4110911095 C3 -0.1193350000 2 C2_0 C -1.2381238403 -0.4152559795 0.2412500975 C3 0.4659746000 2 H0_0 H -1.0372415817 -0.4077154548 0.3753070102 H 0.3325750000 0 C0_0 C -0.8884205753 -0.3369902215 0.5011017976 C2 0.5043514000 1 H1_0 H -0.8985558037 -0.1368389473 0.3456034801 H 0.0677642000 0 H2_0 H -1.2423862712 -0.1470667085 0.2678938637 H 0.0677642000 0 H3_0 H -0.8177019432 -0.1573957989 0.2150419925 H 0.0677642000 0 H8_0 H -0.8321568572 -0.2191847171 0.4723486313 H 0.1201610000 0 C3_0 C -1.2119547759 -0.4748346241 0.2476736881 C3 -0.3694294000 2 C7_0 C -1.3833068902 -0.3933343034 0.1546029575 C3 -0.1393062000 2 N2_0 N -0.8244366397 -0.3670092975 0.5676485767 N -0.4826460000 1 N1_0 N -1.0567746194 -0.5021520111 0.3297363030 N 0.6580224000 2 C4_0 C -1.3283413536 -0.5091866406 0.1709064933 C3 -0.0094750000 2 C6_0 C -1.4972655076 -0.4280514896 0.0798154527 C3 -0.1201610000 2 H7_0 H -1.4151686744 -0.3484433881 0.1479012140 H 0.1201610000 0 O0_0 O -1.0282805139 -0.5537054861 0.3295740050 O1 -0.3770620000 2 O1_0 O -0.9457974435 -0.4728601166 0.4009915491 O1 -0.3770620000 2 C5_0 C -1.4718408367 -0.4862428807 0.0876079991 C3 -0.1201610000 2 H4_0 H -1.3003431458 -0.5540740938 0.1782055472 H 0.1201610000 0 H6_0 H -1.6131940148 -0.4100250289 0.0144593601 H 0.1201610000 0 H5_0 H -1.5675894881 -0.5130201933 0.0294224436 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2247 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1554751891 _cell_length_b 42.5643758183 _cell_length_c 8.0684501812 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.0325376604 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8877441835 0.7107529245 -0.3961436500 S2 -0.0456008000 3 C8_0 C -1.0669301319 0.7311430750 -0.3887947994 C3 0.4517458000 2 C11_0 C -0.9850725396 0.6744641046 -0.3945727488 C3 0.0995224000 2 N0_0 N -1.0884953706 0.7630615926 -0.3896434025 N -0.5066723000 2 C9_0 C -1.1983074572 0.7101563573 -0.3857863726 C3 -0.4854364000 2 C1_0 C -0.8841120641 0.6450228933 -0.3913894797 C4 -0.1639421000 3 C10_0 C -1.1494091366 0.6780320171 -0.3896402392 C3 -0.1193350000 2 C2_0 C -0.9758708663 0.7872965510 -0.3839354999 C3 0.4659746000 2 H0_0 H -1.2154331851 0.7710338915 -0.4059847534 H 0.3325750000 0 C0_0 C -1.3524719170 0.7213407495 -0.3696590174 C2 0.5043514000 1 H1_0 H -0.7361748821 0.6457212605 -0.2799707602 H 0.0677642000 0 H2_0 H -0.8853713814 0.6410794762 -0.5267726575 H 0.0677642000 0 H3_0 H -0.9516063934 0.6248219579 -0.3645297432 H 0.0677642000 0 H8_0 H -1.2307136710 0.6583919089 -0.3816388555 H 0.1201610000 0 C3_0 C -1.0483844020 0.8187045738 -0.4242798066 C3 -0.3694294000 2 C7_0 C -0.7884902431 0.7831009160 -0.3435937809 C3 -0.1393062000 2 N2_0 N -1.4740296661 0.7324230020 -0.3510071814 N -0.4826460000 1 N1_0 N -1.2405680331 0.8257040441 -0.4799313088 N 0.6580224000 2 C4_0 C -0.9358487339 0.8439516235 -0.4206494411 C3 -0.0094750000 2 C6_0 C -0.6793608780 0.8082890003 -0.3396714648 C3 -0.1201610000 2 H7_0 H -0.7241869785 0.7599239115 -0.3113273946 H 0.1201610000 0 O0_0 O -1.3099723751 0.8510643541 -0.5621557784 O1 -0.3770620000 2 O1_0 O -1.3355880158 0.8059578166 -0.4450441809 O1 -0.3770620000 2 C5_0 C -0.7516052465 0.8389964880 -0.3764515684 C3 -0.1201610000 2 H4_0 H -0.9992573513 0.8671808333 -0.4581216674 H 0.1201610000 0 H6_0 H -0.5358636693 0.8038898477 -0.3092541024 H 0.1201610000 0 H5_0 H -0.6648212411 0.8586716679 -0.3735309048 H 0.1201610000 0 H5_1 H -0.7509967827 0.6036842716 -0.6682478540 H 0.1201610000 0 C5_1 C -0.6736592432 0.5853902650 -0.5654777638 C3 -0.1201610000 2 C4_1 C -0.4926120651 0.5907267684 -0.4228296905 C3 -0.0094750000 2 C6_1 C -0.7550489224 0.5558349253 -0.5773198166 C3 -0.1201610000 2 C3_1 C -0.3926030913 0.5671631299 -0.2898875518 C3 -0.3694294000 2 H4_1 H -0.4231197026 0.6131989454 -0.4072381801 H 0.1201610000 0 C7_1 C -0.6596190744 0.5325385148 -0.4458205194 C3 -0.1393062000 2 H6_1 H -0.8951535778 0.5507503647 -0.6922155179 H 0.1201610000 0 N1_1 N -0.2022269538 0.5742614069 -0.1542777557 N 0.6580224000 2 C2_1 C -0.4764775733 0.5373382431 -0.2949398832 C3 0.4659746000 2 H7_1 H -0.7319124969 0.5103005839 -0.4645132036 H 0.1201610000 0 O0_1 O -0.1195221476 0.5958647574 -0.1883160547 O1 -0.3770620000 2 O1_1 O -0.1220679086 0.5583449091 -0.0031870623 O1 -0.3770620000 2 N0_1 N -0.3792174719 0.5149320822 -0.1604310832 N -0.5066723000 2 C8_1 C -0.4211683348 0.4842965221 -0.1442772469 C3 0.4517458000 2 H0_1 H -0.2515228700 0.5231671134 -0.0561446100 H 0.3325750000 0 S0_1 S -0.6248036914 0.4643906003 -0.2925504639 S2 -0.0456008000 3 C9_1 C -0.2992256774 0.4644839517 0.0036129410 C3 -0.4854364000 2 C11_1 C -0.5493509815 0.4299454013 -0.1612403915 C3 0.0995224000 2 C0_1 C -0.1244187113 0.4750249738 0.1480775454 C2 0.5043514000 1 C10_1 C -0.3742438120 0.4336613822 -0.0090068353 C3 -0.1193350000 2 C1_1 C -0.6736059270 0.4017732973 -0.2254553020 C4 -0.1639421000 3 N2_1 N 0.0191474098 0.4847909389 0.2666814502 N -0.4826460000 1 H8_1 H -0.2981953411 0.4151730836 0.0927860264 H 0.1201610000 0 H1_1 H -0.6110545573 0.3826930978 -0.1220349369 H 0.0677642000 0 H2_1 H -0.8118510628 0.4068594825 -0.2391111878 H 0.0677642000 0 H3_1 H -0.6971310115 0.3933816613 -0.3643498483 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2248 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 12.1713076415 _cell_length_b 13.3752650917 _cell_length_c 14.8899336539 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2361271966 0.6056427272 0.3741489449 S2 -0.0456008000 3 C8_0 C 0.1514387234 0.6234381693 0.4657017547 C3 0.4517458000 2 C11_0 C 0.3542049127 0.6025774815 0.4402214810 C3 0.0995224000 2 N0_0 N 0.0390747076 0.6302078634 0.4664263337 N -0.5066723000 2 C9_0 C 0.2138571870 0.6272979413 0.5449213963 C3 -0.4854364000 2 C1_0 C 0.4642117727 0.5869465104 0.3987232822 C4 -0.1639421000 3 C10_0 C 0.3286300947 0.6150593288 0.5289744248 C3 -0.1193350000 2 C2_0 C -0.0369970539 0.6345774686 0.3987604976 C3 0.4659746000 2 H0_0 H 0.0011995072 0.6299945072 0.5288823916 H 0.3325750000 0 C0_0 C 0.1649585758 0.6456945689 0.6288935692 C2 0.5043514000 1 H1_0 H 0.4719873889 0.5109798413 0.3712228176 H 0.0677642000 0 H2_0 H 0.5281377155 0.5974807038 0.4497957495 H 0.0677642000 0 H3_0 H 0.4783338057 0.6385718036 0.3425588057 H 0.0677642000 0 H8_0 H 0.3897134304 0.6166122297 0.5822483968 H 0.1201610000 0 C3_0 C -0.1521112381 0.6307257794 0.4194257479 C3 -0.3694294000 2 C7_0 C -0.0084734902 0.6451572489 0.3072584807 C3 -0.1393062000 2 N2_0 N 0.1208885325 0.6630416526 0.6970949734 N -0.4826460000 1 N1_0 N -0.1929011450 0.6328227933 0.5098480311 N 0.6580224000 2 C4_0 C -0.2307165665 0.6270370844 0.3503834227 C3 -0.0094750000 2 C6_0 C -0.0880054667 0.6452379640 0.2407480254 C3 -0.1201610000 2 H7_0 H 0.0768427802 0.6579247743 0.2887503622 H 0.1201610000 0 O0_0 O -0.1253957689 0.6315409335 0.5748003132 O1 -0.3770620000 2 O1_0 O -0.2939496939 0.6367448608 0.5232416933 O1 -0.3770620000 2 C5_0 C -0.1997362409 0.6322842558 0.2613688553 C3 -0.1201610000 2 H4_0 H -0.3166575563 0.6221437083 0.3696057688 H 0.1201610000 0 H6_0 H -0.0639857862 0.6576290522 0.1710855158 H 0.1201610000 0 H5_0 H -0.2609219952 0.6305683855 0.2080435096 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2249 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.8596013178 _cell_length_b 7.3476624496 _cell_length_c 43.0253110424 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3688577314 0.2702397047 0.9036690801 S2 -0.0456008000 3 C8_0 C 0.5156048601 0.0551807882 0.8938192342 C3 0.4517458000 2 C11_0 C 0.4796860548 0.2412620747 0.9424695192 C3 0.0995224000 2 N0_0 N 0.4709099977 -0.0259415620 0.8652533157 N -0.5066723000 2 C9_0 C 0.6497885546 -0.0341415093 0.9198509414 C3 -0.4854364000 2 C1_0 C 0.4238659543 0.3899741689 0.9655415735 C4 -0.1639421000 3 C10_0 C 0.6229925468 0.0732444917 0.9474319330 C3 -0.1193350000 2 C2_0 C 0.4408350135 0.0564963257 0.8367090488 C3 0.4659746000 2 H0_0 H 0.4104222346 -0.1628436699 0.8646296177 H 0.3325750000 0 C0_0 C 0.8057121332 -0.2073336471 0.9184094686 C2 0.5043514000 1 H1_0 H 0.5528329583 0.5161020580 0.9582237872 H 0.0677642000 0 H2_0 H 0.5292687426 0.3479862173 0.9881330204 H 0.0677642000 0 H3_0 H 0.1476251938 0.4219758515 0.9683179977 H 0.0677642000 0 H8_0 H 0.7155549532 0.0272194002 0.9699703459 H 0.1201610000 0 C3_0 C 0.2920978231 -0.0375720373 0.8108137056 C3 -0.3694294000 2 C7_0 C 0.5582478709 0.2359327551 0.8315156240 C3 -0.1393062000 2 N2_0 N 0.9438843762 -0.3491397446 0.9173144977 N -0.4826460000 1 N1_0 N 0.1611507146 -0.2197457504 0.8133794968 N 0.6580224000 2 C4_0 C 0.2603756399 0.0485931582 0.7817721215 C3 -0.0094750000 2 C6_0 C 0.5293025073 0.3174102741 0.8026456932 C3 -0.1201610000 2 H7_0 H 0.6831268352 0.3099732736 0.8503576615 H 0.1201610000 0 O0_0 O -0.0054160177 -0.2859851027 0.7912132578 O1 -0.3770620000 2 O1_0 O 0.2143412976 -0.3091986447 0.8380342831 O1 -0.3770620000 2 C5_0 C 0.3772741670 0.2244045121 0.7775794784 C3 -0.1201610000 2 H4_0 H 0.1402422952 -0.0266521402 0.7628821777 H 0.1201610000 0 H6_0 H 0.6327567949 0.4542106640 0.7995863467 H 0.1201610000 0 H5_0 H 0.3520240655 0.2883876370 0.7548972361 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2250 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0830382397 _cell_length_b 7.1898449416 _cell_length_c 20.8937933848 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.3377025640 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6815895866 0.1431627831 0.6523774416 S2 -0.0456008000 3 C8_0 C -0.8906316026 0.0891380527 0.6715949219 C3 0.4517458000 2 C11_0 C -0.6968155695 0.1626176131 0.5704263416 C3 0.0995224000 2 N0_0 N -0.9761476620 0.0683685641 0.7326133940 N -0.5066723000 2 C9_0 C -0.9679876389 0.0818128228 0.6154423503 C3 -0.4854364000 2 C1_0 C -0.5493164337 0.2217765764 0.5244222507 C4 -0.1639421000 3 C10_0 C -0.8559166006 0.1250379455 0.5585403658 C3 -0.1193350000 2 C2_0 C -0.9188881552 0.0565825733 0.7913995859 C3 0.4659746000 2 H0_0 H -1.1048132934 0.0827762320 0.7377229002 H 0.3325750000 0 C0_0 C -1.1389963226 0.0419998547 0.6165158430 C2 0.5043514000 1 H1_0 H -0.4344862486 0.1526405780 0.5343888683 H 0.0677642000 0 H2_0 H -0.5292907900 0.3726138615 0.5281347258 H 0.0677642000 0 H3_0 H -0.5689509349 0.1906311097 0.4746127035 H 0.0677642000 0 H8_0 H -0.8929130934 0.1287764042 0.5103882571 H 0.1201610000 0 C3_0 C -1.0310156030 0.0803334526 0.8500096174 C3 -0.3694294000 2 C7_0 C -0.7499698603 0.0198877881 0.7975835256 C3 -0.1393062000 2 N2_0 N -1.2811745740 0.0085161586 0.6175159693 N -0.4826460000 1 N1_0 N -1.2057058289 0.1169855653 0.8507267310 N 0.6580224000 2 C4_0 C -0.9725786830 0.0698671721 0.9103246180 C3 -0.0094750000 2 C6_0 C -0.6951062376 0.0112786679 0.8573951581 C3 -0.1201610000 2 H7_0 H -0.6613414171 -0.0071013231 0.7546831152 H 0.1201610000 0 O0_0 O -1.2949410011 0.1435153295 0.9032823985 O1 -0.3770620000 2 O1_0 O -1.2662384876 0.1210123170 0.7976997373 O1 -0.3770620000 2 C5_0 C -0.8063018885 0.0359686201 0.9144034349 C3 -0.1201610000 2 H4_0 H -1.0631482839 0.0909782450 0.9530591827 H 0.1201610000 0 H6_0 H -0.5631349738 -0.0137443619 0.8596766751 H 0.1201610000 0 H5_0 H -0.7616266878 0.0288454777 0.9612386139 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2251 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.6044089201 _cell_length_b 7.0843944302 _cell_length_c 16.0226833093 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.0137986344 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1329622406 0.8384677089 -0.5456522604 S2 -0.0456008000 3 C8_0 C 0.1439691484 0.9129119512 -0.6517319940 C3 0.4517458000 2 C11_0 C 0.0548084364 0.7928040742 -0.5299453200 C3 0.0995224000 2 N0_0 N 0.1995958141 0.9551104209 -0.7114267030 N -0.5066723000 2 C9_0 C 0.0879208218 0.9081302215 -0.6726904451 C3 -0.4854364000 2 C1_0 C 0.0160956075 0.7124358822 -0.4456996736 C4 -0.1639421000 3 C10_0 C 0.0377929893 0.8384077970 -0.6026644834 C3 -0.1193350000 2 C2_0 C 0.2578909316 0.9658781292 -0.7011228792 C3 0.4659746000 2 H0_0 H 0.2007265649 0.9576181057 -0.7764024331 H 0.3325750000 0 C0_0 C 0.0840525226 0.9566992867 -0.7561137199 C2 0.5043514000 1 H1_0 H 0.0269769865 0.5622788825 -0.4400435315 H 0.0677642000 0 H2_0 H -0.0329297805 0.7230970163 -0.4425513803 H 0.0677642000 0 H3_0 H 0.0236943504 0.7875464625 -0.3897489347 H 0.0677642000 0 H8_0 H -0.0093566106 0.8277997302 -0.6066644204 H 0.1201610000 0 C3_0 C 0.3115971071 0.9436172181 -0.7746145010 C3 -0.3694294000 2 C7_0 C 0.2679113549 0.9990516145 -0.6194607213 C3 -0.1393062000 2 N2_0 N 0.0822619807 0.9953181240 -0.8264508908 N -0.4826460000 1 N1_0 N 0.3074502590 0.9109103592 -0.8610804006 N 0.6580224000 2 C4_0 C 0.3712128659 0.9513460131 -0.7646292704 C3 -0.0094750000 2 C6_0 C 0.3271402189 1.0105804500 -0.6111795019 C3 -0.1201610000 2 H7_0 H 0.2286782394 1.0262776967 -0.5624220933 H 0.1201610000 0 O0_0 O 0.3537739385 0.8513713333 -0.9185275238 O1 -0.3770620000 2 O1_0 O 0.2568733637 0.9442815309 -0.8773696438 O1 -0.3770620000 2 C5_0 C 0.3792290415 0.9852129352 -0.6837712119 C3 -0.1201610000 2 H4_0 H 0.4102845953 0.9338974058 -0.8226731105 H 0.1201610000 0 H6_0 H 0.3326821111 1.0447508095 -0.5475343155 H 0.1201610000 0 H5_0 H 0.4256306617 0.9953719933 -0.6769593820 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2252 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c a' _symmetry_Int_Tables_number 54 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z 3 -x,y,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z 7 x,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 13.9983670930 _cell_length_b 11.4552177659 _cell_length_c 15.5678220822 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1222712153 0.7051820829 0.7190004179 S2 -0.0456008000 3 C8_0 C -0.1354748989 0.6854261863 0.8281656342 C3 0.4517458000 2 C11_0 C -0.1329786652 0.8558723593 0.7263396803 C3 0.0995224000 2 N0_0 N -0.1308038131 0.5814081416 0.8714245923 N -0.5066723000 2 C9_0 C -0.1476844980 0.7935390711 0.8691067301 C3 -0.4854364000 2 C1_0 C -0.1281731137 0.9279482416 0.6465677005 C4 -0.1639421000 3 C10_0 C -0.1462640513 0.8891979705 0.8100257998 C3 -0.1193350000 2 C2_0 C -0.1234056478 0.4689714678 0.8419779274 C3 0.4659746000 2 H0_0 H -0.1263326237 0.5854228099 0.9377156436 H 0.3325750000 0 C0_0 C -0.1608345268 0.8036901187 0.9584701921 C2 0.5043514000 1 H1_0 H -0.1794015856 0.8967447181 0.5982121957 H 0.0677642000 0 H2_0 H -0.0565851872 0.9246279696 0.6175292533 H 0.0677642000 0 H3_0 H -0.1452914289 1.0193878519 0.6604535381 H 0.0677642000 0 H8_0 H -0.1562412743 0.9793536049 0.8300422055 H 0.1201610000 0 C3_0 C -0.1045112235 0.3751358844 0.9004965915 C3 -0.3694294000 2 C7_0 C -0.1337305059 0.4386019325 0.7544168633 C3 -0.1393062000 2 N2_0 N -0.1726352610 0.8095489813 1.0328958143 N -0.4826460000 1 N1_0 N -0.0893210099 0.3931060777 0.9904974790 N 0.6580224000 2 C4_0 C -0.0976498971 0.2593314587 0.8712546349 C3 -0.0094750000 2 C6_0 C -0.1277742226 0.3240141662 0.7269594119 C3 -0.1201610000 2 H7_0 H -0.1489611979 0.5053708743 0.7067735849 H 0.1201610000 0 O0_0 O -0.0578303930 0.3109765762 1.0346424853 O1 -0.3770620000 2 O1_0 O -0.1075696988 0.4921668103 1.0232938338 O1 -0.3770620000 2 C5_0 C -0.1098670310 0.2333521748 0.7854365259 C3 -0.1201610000 2 H4_0 H -0.0821643182 0.1922496500 0.9187247782 H 0.1201610000 0 H6_0 H -0.1377328151 0.3040905075 0.6590637734 H 0.1201610000 0 H5_0 H -0.1045901818 0.1436978317 0.7629893304 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2253 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.7340428830 _cell_length_b 9.2704004363 _cell_length_c 17.2206111910 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.4756922966 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2558341161 0.4148374336 -0.3904407831 S2 -0.0456008000 3 C8_0 C 0.2847518053 0.5922963397 -0.4213974396 C3 0.4517458000 2 C11_0 C 0.2325051483 0.3562570117 -0.4825278754 C3 0.0995224000 2 N0_0 N 0.3285020105 0.6970221237 -0.3722000770 N -0.5066723000 2 C9_0 C 0.2715991823 0.6056782362 -0.5004299589 C3 -0.4854364000 2 C1_0 C 0.2135854680 0.1994080698 -0.4981597875 C4 -0.1639421000 3 C10_0 C 0.2407582669 0.4702435840 -0.5342679187 C3 -0.1193350000 2 C2_0 C 0.2379031859 0.8232156919 -0.3478190407 C3 0.4659746000 2 H0_0 H 0.4360435475 0.6800438584 -0.3491188277 H 0.3325750000 0 C0_0 C 0.3019266730 0.7366940432 -0.5440159975 C2 0.5043514000 1 H1_0 H 0.3031125883 0.1334143988 -0.4728331159 H 0.0677642000 0 H2_0 H 0.2495529646 0.1797376701 -0.5632547982 H 0.0677642000 0 H3_0 H 0.0761758363 0.1602681626 -0.4719250351 H 0.0677642000 0 H8_0 H 0.2325827010 0.4588946959 -0.5960934648 H 0.1201610000 0 C3_0 C 0.3013821541 0.9293604159 -0.3017519580 C3 -0.3694294000 2 C7_0 C 0.0714970041 0.8512395922 -0.3642778623 C3 -0.1393062000 2 N2_0 N 0.3292283481 0.8449520805 -0.5802704305 N -0.4826460000 1 N1_0 N 0.4637284164 0.9104601474 -0.2775704141 N 0.6580224000 2 C4_0 C 0.2054610432 1.0581711204 -0.2778478337 C3 -0.0094750000 2 C6_0 C -0.0231246058 0.9766713817 -0.3388862091 C3 -0.1201610000 2 H7_0 H 0.0175086171 0.7697135683 -0.3967699921 H 0.1201610000 0 O0_0 O 0.5634581181 0.8038445923 -0.3041929526 O1 -0.3770620000 2 O1_0 O 0.5027592122 0.9995373343 -0.2308468916 O1 -0.3770620000 2 C5_0 C 0.0451803902 1.0824437650 -0.2965512617 C3 -0.1201610000 2 H4_0 H 0.2633855335 1.1383259762 -0.2459990418 H 0.1201610000 0 H6_0 H -0.1513868510 0.9944787747 -0.3522948650 H 0.1201610000 0 H5_0 H -0.0271686656 1.1829811706 -0.2788668109 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2254 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.2754277792 _cell_length_b 8.1070203666 _cell_length_c 14.7685520892 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.9521546532 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3720875925 0.4869894041 0.1089341912 S2 -0.0456008000 3 C8_0 C -0.4136512392 0.6933103262 0.1099053773 C3 0.4517458000 2 C11_0 C -0.2210718255 0.5275619731 0.0727785496 C3 0.0995224000 2 N0_0 N -0.5250634511 0.7615173883 0.1353237930 N -0.5066723000 2 C9_0 C -0.3140564309 0.7896464830 0.0803049287 C3 -0.4854364000 2 C1_0 C -0.1296454602 0.3900866952 0.0583813048 C4 -0.1639421000 3 C10_0 C -0.2054191318 0.6933334614 0.0600983404 C3 -0.1193350000 2 C2_0 C -0.6365686738 0.6930804903 0.1597293909 C3 0.4659746000 2 H0_0 H -0.5320693466 0.8889777503 0.1318239593 H 0.3325750000 0 C0_0 C -0.3254615245 0.9621251621 0.0715259926 C2 0.5043514000 1 H1_0 H -0.1271174102 0.2950441316 0.1114285665 H 0.0677642000 0 H2_0 H -0.0301742457 0.4393647293 0.0595401901 H 0.0677642000 0 H3_0 H -0.1588239414 0.3278124964 -0.0073948192 H 0.0677642000 0 H8_0 H -0.1191491153 0.7470365083 0.0364009584 H 0.1201610000 0 C3_0 C -0.7448172205 0.7966433400 0.1752888948 C3 -0.3694294000 2 C7_0 C -0.6542000932 0.5210419931 0.1691658582 C3 -0.1393062000 2 N2_0 N -0.3397465614 1.1051566113 0.0649115494 N -0.4826460000 1 N1_0 N -0.7430463962 0.9725760970 0.1658375266 N 0.6580224000 2 C4_0 C -0.8601071765 0.7276488838 0.2005100724 C3 -0.0094750000 2 C6_0 C -0.7685995835 0.4560755763 0.1941154139 C3 -0.1201610000 2 H7_0 H -0.5773338600 0.4358041289 0.1559700690 H 0.1201610000 0 O0_0 O -0.8451660412 1.0528793768 0.1727151677 O1 -0.3770620000 2 O1_0 O -0.6381097404 1.0440106565 0.1519381397 O1 -0.3770620000 2 C5_0 C -0.8721966225 0.5597440024 0.2110885227 C3 -0.1201610000 2 H4_0 H -0.9393987733 0.8109827007 0.2109686597 H 0.1201610000 0 H6_0 H -0.7779520358 0.3225273071 0.1991363000 H 0.1201610000 0 H5_0 H -0.9618609770 0.5103755486 0.2320443906 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2255 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 44.2106201310 _cell_length_b 28.9417790439 _cell_length_c 3.8421846022 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4256956781 -0.3377437744 0.3767514814 S2 -0.0456008000 3 C8_0 C -0.4208223781 -0.2786702735 0.3949184033 C3 0.4517458000 2 C11_0 C -0.4648024981 -0.3333700646 0.3696789800 C3 0.0995224000 2 N0_0 N -0.3936160158 -0.2556488124 0.3896972778 N -0.5066723000 2 C9_0 C -0.4489622094 -0.2562948505 0.3900941828 C3 -0.4854364000 2 C1_0 C -0.4841336637 -0.3756014235 0.3600216759 C4 -0.1639421000 3 C10_0 C -0.4736658020 -0.2880678518 0.3767117063 C3 -0.1193350000 2 C2_0 C -0.3651530896 -0.2707624607 0.4731888099 C3 0.4659746000 2 H0_0 H -0.3934746103 -0.2217694598 0.3032345246 H 0.3325750000 0 C0_0 C -0.4517181185 -0.2077943295 0.3979016247 C2 0.5043514000 1 H1_0 H -0.4872092634 -0.3880149624 0.0921680866 H 0.0677642000 0 H2_0 H -0.5065451934 -0.3673797970 0.4659408132 H 0.0677642000 0 H3_0 H -0.4739876540 -0.4038144623 0.5111809262 H 0.0677642000 0 H8_0 H -0.4972512468 -0.2775050888 0.3772783137 H 0.1201610000 0 C3_0 C -0.3393006949 -0.2424555110 0.4014114178 C3 -0.3694294000 2 C7_0 C -0.3596692870 -0.3140430359 0.6322057968 C3 -0.1393062000 2 N2_0 N -0.4537181414 -0.1674245617 0.4026069617 N -0.4826460000 1 N1_0 N -0.3415687492 -0.1986323647 0.2308626480 N 0.6580224000 2 C4_0 C -0.3100021392 -0.2576475914 0.4876730420 C3 -0.0094750000 2 C6_0 C -0.3306863740 -0.3283537879 0.7139579613 C3 -0.1201610000 2 H7_0 H -0.3785442010 -0.3364877597 0.6994026773 H 0.1201610000 0 O0_0 O -0.3674358996 -0.1813758470 0.1706224671 O1 -0.3770620000 2 O1_0 O -0.3179298353 -0.1782959470 0.1410450534 O1 -0.3770620000 2 C5_0 C -0.3055852577 -0.3000897791 0.6425881146 C3 -0.1201610000 2 H4_0 H -0.2912568964 -0.2346754436 0.4276010221 H 0.1201610000 0 H6_0 H -0.3272502371 -0.3616656252 0.8401625568 H 0.1201610000 0 H5_0 H -0.2829264731 -0.3116405512 0.7105136310 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2256 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.9946644999 _cell_length_b 7.3330778071 _cell_length_c 21.5170629275 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.8633729492 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8259012913 1.0020798484 0.5698400236 S2 -0.0456008000 3 C8_0 C -0.6461019371 1.0399916959 0.5970310139 C3 0.4517458000 2 C11_0 C -0.7485298323 0.7922589512 0.5358223735 C3 0.0995224000 2 N0_0 N -0.6130255144 1.1920453851 0.6283766317 N -0.5066723000 2 C9_0 C -0.5314873969 0.8905681781 0.5812183618 C3 -0.4854364000 2 C1_0 C -0.8511466763 0.6840082143 0.5011389277 C4 -0.1639421000 3 C10_0 C -0.5919518923 0.7524921926 0.5461939548 C3 -0.1193350000 2 C2_0 C -0.7121600779 1.3435097716 0.6522283243 C3 0.4659746000 2 H0_0 H -0.4931783052 1.1971088411 0.6376166793 H 0.3325750000 0 C0_0 C -0.3752609501 0.8773514421 0.5985994610 C2 0.5043514000 1 H1_0 H -0.9885629448 0.6714904922 0.5305790807 H 0.0677642000 0 H2_0 H -0.7950773810 0.5467814894 0.4908118120 H 0.0677642000 0 H3_0 H -0.8489182888 0.7469434995 0.4544962549 H 0.0677642000 0 H8_0 H -0.5198100588 0.6269896013 0.5299820769 H 0.1201610000 0 C3_0 C -0.6487885010 1.4782343567 0.6881567737 C3 -0.3694294000 2 C7_0 C -0.8794257614 1.3749069180 0.6446626891 C3 -0.1393062000 2 N2_0 N -0.2449130813 0.8637142587 0.6127133691 N -0.4826460000 1 N1_0 N -0.4787839630 1.4662942717 0.6978421296 N 0.6580224000 2 C4_0 C -0.7506067280 1.6310456482 0.7149183064 C3 -0.0094750000 2 C6_0 C -0.9758185733 1.5292218440 0.6698029115 C3 -0.1201610000 2 H7_0 H -0.9364651342 1.2761876954 0.6191641316 H 0.1201610000 0 O0_0 O -0.3699342377 1.3504114162 0.6652650015 O1 -0.3770620000 2 O1_0 O -0.4397787874 1.5707045081 0.7369433098 O1 -0.3770620000 2 C5_0 C -0.9120759704 1.6584007326 0.7051894191 C3 -0.1201610000 2 H4_0 H -0.6982242045 1.7273211029 0.7428505613 H 0.1201610000 0 H6_0 H -1.1038408605 1.5484702922 0.6625762402 H 0.1201610000 0 H5_0 H -0.9883471938 1.7794615603 0.7244199438 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2257 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.7029378052 _cell_length_b 8.0849197441 _cell_length_c 11.4697770782 _cell_angle_alpha 69.2778388860 _cell_angle_beta 118.4915764294 _cell_angle_gamma 120.7458545110 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2852329902 0.0139999334 0.8024973434 S2 -0.0456008000 3 C8_0 C 0.5032126931 0.1083853255 0.7863416217 C3 0.4517458000 2 C11_0 C 0.3662023308 0.1885909454 0.8975841301 C3 0.0995224000 2 N0_0 N 0.5542407913 0.0366156149 0.7249288275 N -0.5066723000 2 C9_0 C 0.6316237538 0.2769432864 0.8480732747 C3 -0.4854364000 2 C1_0 C 0.2370185209 0.1804682592 0.9521916276 C4 -0.1639421000 3 C10_0 C 0.5519056551 0.3184675273 0.9122018620 C3 -0.1193350000 2 C2_0 C 0.4691143552 -0.1380507000 0.6807129571 C3 0.4659746000 2 H0_0 H 0.6882582606 0.1208344847 0.7171005978 H 0.3325750000 0 C0_0 C 0.8189526060 0.3854490644 0.8463491195 C2 0.5043514000 1 H1_0 H 0.1371007633 0.2458082227 0.8775814773 H 0.0677642000 0 H2_0 H 0.3239604804 0.2600920239 1.0384885436 H 0.0677642000 0 H3_0 H 0.1506420377 0.0300244417 0.9864663197 H 0.0677642000 0 H8_0 H 0.6345753749 0.4368606887 0.9712233137 H 0.1201610000 0 C3_0 C 0.5608038843 -0.1769251219 0.6237306166 C3 -0.3694294000 2 C7_0 C 0.2908673394 -0.2867531320 0.6869947217 C3 -0.1393062000 2 N2_0 N 0.9726077511 0.4710174227 0.8409345079 N -0.4826460000 1 N1_0 N 0.7461023044 -0.0435207443 0.6159382125 N 0.6580224000 2 C4_0 C 0.4711992834 -0.3514041916 0.5719962978 C3 -0.0094750000 2 C6_0 C 0.2073546182 -0.4586247587 0.6374604527 C3 -0.1201610000 2 H7_0 H 0.2161449722 -0.2702074953 0.7328421926 H 0.1201610000 0 O0_0 O 0.8375613075 0.1123164687 0.6670898302 O1 -0.3770620000 2 O1_0 O 0.8140840237 -0.0816161071 0.5599517134 O1 -0.3770620000 2 C5_0 C 0.2952110527 -0.4919137454 0.5773765523 C3 -0.1201610000 2 H4_0 H 0.5480329508 -0.3691877888 0.5287412714 H 0.1201610000 0 H6_0 H 0.0706918649 -0.5700026904 0.6455537102 H 0.1201610000 0 H5_0 H 0.2260879739 -0.6272717979 0.5374169609 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2258 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5840647138 _cell_length_b 11.9140825472 _cell_length_c 15.5565805769 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.9938294886 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2875238426 0.5017555740 -0.6035969815 S2 -0.0456008000 3 C8_0 C -1.2530517704 0.4720399883 -0.4880899583 C3 0.4517458000 2 C11_0 C -1.2563768759 0.6451097773 -0.5810324576 C3 0.0995224000 2 N0_0 N -1.2554656907 0.3685805093 -0.4503090559 N -0.5066723000 2 C9_0 C -1.2216912189 0.5717754548 -0.4342357586 C3 -0.4854364000 2 C1_0 C -1.2669313364 0.7216291050 -0.6593692290 C4 -0.1639421000 3 C10_0 C -1.2231772623 0.6691375232 -0.4882090028 C3 -0.1193350000 2 C2_0 C -1.2635947663 0.2618123786 -0.4847866627 C3 0.4659746000 2 H0_0 H -1.2433725332 0.3672814245 -0.3809233371 H 0.3325750000 0 C0_0 C -1.1906890192 0.5699697079 -0.3373665680 C2 0.5043514000 1 H1_0 H -1.4229468957 0.7454653814 -0.7115089870 H 0.0677642000 0 H2_0 H -1.2030635687 0.6824097435 -0.7021099267 H 0.0677642000 0 H3_0 H -1.1820004825 0.7989595180 -0.6274488295 H 0.0677642000 0 H8_0 H -1.1958153630 0.7533689185 -0.4573770012 H 0.1201610000 0 C3_0 C -1.2697303247 0.1676502760 -0.4286496605 C3 -0.3694294000 2 C7_0 C -1.2642191244 0.2372135655 -0.5738408938 C3 -0.1393062000 2 N2_0 N -1.1681780822 0.5620314725 -0.2575661522 N -0.4826460000 1 N1_0 N -1.2718119402 0.1801659876 -0.3376916710 N 0.6580224000 2 C4_0 C -1.2713399398 0.0570313335 -0.4604233266 C3 -0.0094750000 2 C6_0 C -1.2651836790 0.1275364379 -0.6035776940 C3 -0.1201610000 2 H7_0 H -1.2585361778 0.3045565934 -0.6196831626 H 0.1201610000 0 O0_0 O -1.2375120861 0.2762063711 -0.2970269279 O1 -0.3770620000 2 O1_0 O -1.3072338899 0.0973651579 -0.2997515844 O1 -0.3770620000 2 C5_0 C -1.2679951463 0.0364859594 -0.5469195503 C3 -0.1201610000 2 H4_0 H -1.2722075841 -0.0104117371 -0.4135771450 H 0.1201610000 0 H6_0 H -1.2606834259 0.1122749619 -0.6715360725 H 0.1201610000 0 H5_0 H -1.2673384707 -0.0489235736 -0.5713480146 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2259 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 15.9113940609 _cell_length_b 79.9338924791 _cell_length_c 3.8921905123 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0018418662 0.3286354296 -0.5840557820 S2 -0.0456008000 3 C8_0 C -0.1039789055 0.3240444341 -0.6191094054 C3 0.4517458000 2 C11_0 C -0.0103470638 0.3482321000 -0.7718424007 C3 0.0995224000 2 N0_0 N -0.1443117690 0.3097918066 -0.5131815269 N -0.5066723000 2 C9_0 C -0.1467699656 0.3373361618 -0.7775298820 C3 -0.4854364000 2 C1_0 C 0.0623618227 0.3596659130 -0.8272926625 C4 -0.1639421000 3 C10_0 C -0.0922623461 0.3508971344 -0.8624220710 C3 -0.1193350000 2 C2_0 C -0.1164317027 0.2956953479 -0.3488545813 C3 0.4659746000 2 H0_0 H -0.2085228876 0.3091337220 -0.5595290412 H 0.3325750000 0 C0_0 C -0.2336142656 0.3370253455 -0.8455215934 C2 0.5043514000 1 H1_0 H 0.0392350798 0.3712661497 -0.9448045646 H 0.0677642000 0 H2_0 H 0.1099327143 0.3539960782 -0.9960483677 H 0.0677642000 0 H3_0 H 0.0942627171 0.3628214132 -0.5857538829 H 0.0677642000 0 H8_0 H -0.1134690337 0.3621633620 -0.9928211911 H 0.1201610000 0 C3_0 C -0.1745939597 0.2825808910 -0.2648239558 C3 -0.3694294000 2 C7_0 C -0.0316931023 0.2931623573 -0.2531174475 C3 -0.1393062000 2 N2_0 N -0.3058932334 0.3366347022 -0.9024728857 N -0.4826460000 1 N1_0 N -0.2626653117 0.2834917419 -0.3445155196 N 0.6580224000 2 C4_0 C -0.1468935436 0.2679091109 -0.1015219028 C3 -0.0094750000 2 C6_0 C -0.0058350120 0.2786590235 -0.0899307098 C3 -0.1201610000 2 H7_0 H 0.0152762307 0.3026747871 -0.3074169864 H 0.1201610000 0 O0_0 O -0.3101064703 0.2719430710 -0.2507286225 O1 -0.3770620000 2 O1_0 O -0.2906098916 0.2959736858 -0.5098926846 O1 -0.3770620000 2 C5_0 C -0.0634099923 0.2658427526 -0.0152897389 C3 -0.1201610000 2 H4_0 H -0.1926743158 0.2581700056 -0.0485454307 H 0.1201610000 0 H6_0 H 0.0601680499 0.2773512855 -0.0189676630 H 0.1201610000 0 H5_0 H -0.0430499989 0.2544064432 0.1115758256 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2260 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.4659256324 _cell_length_b 16.2368817594 _cell_length_c 20.0143484087 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4482527914 0.7368871182 0.9198375140 S2 -0.0456008000 3 C8_0 C 0.3037487622 0.6549827154 0.9079877996 C3 0.4517458000 2 C11_0 C 0.4245358129 0.7713139498 0.8382121414 C3 0.0995224000 2 N0_0 N 0.2637512222 0.5942245894 0.9531322087 N -0.5066723000 2 C9_0 C 0.2371216395 0.6559300151 0.8423521412 C3 -0.4854364000 2 C1_0 C 0.5191278147 0.8471932595 0.8158995159 C4 -0.1639421000 3 C10_0 C 0.3090072646 0.7218580292 0.8034189026 C3 -0.1193350000 2 C2_0 C 0.3238985994 0.5801149675 1.0167103794 C3 0.4659746000 2 H0_0 H 0.1907061265 0.5446408660 0.9353890535 H 0.3325750000 0 C0_0 C 0.1131033048 0.5981184188 0.8176062959 C2 0.5043514000 1 H1_0 H 0.4902284499 0.8582390149 0.7629969553 H 0.0677642000 0 H2_0 H 0.6650882367 0.8427317272 0.8220341279 H 0.0677642000 0 H3_0 H 0.4759480856 0.9018090560 0.8439266511 H 0.0677642000 0 H8_0 H 0.2743848385 0.7313750952 0.7511876177 H 0.1201610000 0 C3_0 C 0.2894018781 0.5027928488 1.0491575803 C3 -0.3694294000 2 C7_0 C 0.4235727754 0.6387180668 1.0533791373 C3 -0.1393062000 2 N2_0 N 0.0081248851 0.5510843159 0.7967253524 N -0.4826460000 1 N1_0 N 0.1881801643 0.4379258522 1.0183371497 N 0.6580224000 2 C4_0 C 0.3572837007 0.4865563110 1.1132534984 C3 -0.0094750000 2 C6_0 C 0.4930071151 0.6203845310 1.1158078862 C3 -0.1201610000 2 H7_0 H 0.4455404767 0.6999948014 1.0330589345 H 0.1201610000 0 O0_0 O 0.1269721636 0.4483937783 0.9597287675 O1 -0.3770620000 2 O1_0 O 0.1622603943 0.3726652333 1.0494213640 O1 -0.3770620000 2 C5_0 C 0.4619628465 0.5437650270 1.1462234763 C3 -0.1201610000 2 H4_0 H 0.3251644594 0.4275943225 1.1359737365 H 0.1201610000 0 H6_0 H 0.5724618928 0.6671742860 1.1413523981 H 0.1201610000 0 H5_0 H 0.5156594378 0.5288717130 1.1953770726 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2261 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 11.4044503532 _cell_length_b 10.2570153022 _cell_length_c 10.4975156719 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5613774889 0.1739171373 0.6256235240 S2 -0.0456008000 3 C8_0 C 0.5010969725 0.1230767153 0.4831300780 C3 0.4517458000 2 C11_0 C 0.4259969474 0.1864403416 0.6998819259 C3 0.0995224000 2 N0_0 N 0.5618286442 0.1082809357 0.3713542459 N -0.5066723000 2 C9_0 C 0.3789124608 0.1141249484 0.4943458736 C3 -0.4854364000 2 C1_0 C 0.4189514017 0.2333994244 0.8341251311 C4 -0.1639421000 3 C10_0 C 0.3381588938 0.1506063127 0.6182322825 C3 -0.1193350000 2 C2_0 C 0.6805100986 0.0974301986 0.3526749803 C3 0.4659746000 2 H0_0 H 0.5178377840 0.1268105131 0.2870648878 H 0.3325750000 0 C0_0 C 0.3045497630 0.0774381917 0.3930265727 C2 0.5043514000 1 H1_0 H 0.3942774426 0.3371298047 0.8366059803 H 0.0677642000 0 H2_0 H 0.5021689416 0.2216995757 0.8854268580 H 0.0677642000 0 H3_0 H 0.3510550044 0.1803995749 0.8867721828 H 0.0677642000 0 H8_0 H 0.2460760361 0.1496548508 0.6445678028 H 0.1201610000 0 C3_0 C 0.7314175124 0.1307411303 0.2325308724 C3 -0.3694294000 2 C7_0 C 0.7571432896 0.0513072757 0.4483637094 C3 -0.1393062000 2 N2_0 N 0.2418683737 0.0489825759 0.3089876691 N -0.4826460000 1 N1_0 N 0.6620296971 0.1777522024 0.1279690693 N 0.6580224000 2 C4_0 C 0.8528227293 0.1206917324 0.2126445090 C3 -0.0094750000 2 C6_0 C 0.8764302906 0.0399204906 0.4261243075 C3 -0.1201610000 2 H7_0 H 0.7217556974 0.0196418921 0.5396557122 H 0.1201610000 0 O0_0 O 0.5512560897 0.1715969239 0.1350050861 O1 -0.3770620000 2 O1_0 O 0.7115820743 0.2221343411 0.0319212876 O1 -0.3770620000 2 C5_0 C 0.9256719070 0.0755191309 0.3083440635 C3 -0.1201610000 2 H4_0 H 0.8873211966 0.1501684371 0.1204531777 H 0.1201610000 0 H6_0 H 0.9320044151 0.0013169470 0.5017607692 H 0.1201610000 0 H5_0 H 1.0198473525 0.0675199491 0.2922733344 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2262 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.5768453718 _cell_length_b 8.1213724045 _cell_length_c 20.6842309850 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.8563922501 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0764448302 0.6806874792 -0.3227709672 S2 -0.0456008000 3 C8_0 C 0.0900501245 0.4737405597 -0.3041298961 C3 0.4517458000 2 C11_0 C 0.0115968359 0.6406938198 -0.3991822570 C3 0.0995224000 2 N0_0 N 0.1366405142 0.4046875612 -0.2480322762 N -0.5066723000 2 C9_0 C 0.0439765645 0.3774665959 -0.3555363512 C3 -0.4854364000 2 C1_0 C -0.0244839247 0.7766661116 -0.4445059252 C4 -0.1639421000 3 C10_0 C -0.0000840515 0.4748844689 -0.4088878276 C3 -0.1193350000 2 C2_0 C 0.1789848675 0.4719967530 -0.1903677406 C3 0.4659746000 2 H0_0 H 0.1382737197 0.2770279762 -0.2462866190 H 0.3325750000 0 C0_0 C 0.0414677304 0.2044536300 -0.3516739585 C2 0.5043514000 1 H1_0 H -0.0690729681 0.8614949734 -0.4220292371 H 0.0677642000 0 H2_0 H -0.0649192437 0.7230883447 -0.4886005938 H 0.0677642000 0 H3_0 H 0.0318594516 0.8513156876 -0.4590936743 H 0.0677642000 0 H8_0 H -0.0405691717 0.4228599505 -0.4526802297 H 0.1201610000 0 C3_0 C 0.2120968393 0.3672473520 -0.1358334551 C3 -0.3694294000 2 C7_0 C 0.1903776892 0.6434187274 -0.1802743999 C3 -0.1393062000 2 N2_0 N 0.0410546033 0.0610311248 -0.3458611009 N -0.4826460000 1 N1_0 N 0.2040018756 0.1915456916 -0.1387513397 N 0.6580224000 2 C4_0 C 0.2530394342 0.4343426242 -0.0756380808 C3 -0.0094750000 2 C6_0 C 0.2314140843 0.7068905562 -0.1207157124 C3 -0.1201610000 2 H7_0 H 0.1665079564 0.7292030948 -0.2196270943 H 0.1201610000 0 O0_0 O 0.2248100069 0.1096350343 -0.0874396122 O1 -0.3770620000 2 O1_0 O 0.1771057675 0.1220434105 -0.1931256402 O1 -0.3770620000 2 C5_0 C 0.2628880525 0.6023324290 -0.0678642557 C3 -0.1201610000 2 H4_0 H 0.2764830366 0.3506390512 -0.0354954529 H 0.1201610000 0 H6_0 H 0.2381344878 0.8401282968 -0.1152908971 H 0.1201610000 0 H5_0 H 0.2952581505 0.6520062169 -0.0210491665 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2263 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.6788028659 _cell_length_b 11.8786824065 _cell_length_c 15.1253437531 _cell_angle_alpha 90.0000000000 _cell_angle_beta 69.2550026474 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1865694356 0.0169289682 -0.2086706843 S2 -0.0456008000 3 C8_0 C -0.2587598707 -0.0755926692 -0.1247639183 C3 0.4517458000 2 C11_0 C -0.1184734012 -0.0907393892 -0.2799443155 C3 0.0995224000 2 N0_0 N -0.3327912243 -0.0497211166 -0.0420859612 N -0.5066723000 2 C9_0 C -0.2313101155 -0.1868241124 -0.1533971923 C3 -0.4854364000 2 C1_0 C -0.0360913418 -0.0643568440 -0.3690450223 C4 -0.1639421000 3 C10_0 C -0.1512131588 -0.1935663294 -0.2409060444 C3 -0.1193350000 2 C2_0 C -0.3702525142 0.0503138402 -0.0002336309 C3 0.4659746000 2 H0_0 H -0.3674364602 -0.1172312038 -0.0001306380 H 0.3325750000 0 C0_0 C -0.2791613650 -0.2815304915 -0.1011923241 C2 0.5043514000 1 H1_0 H 0.0236042637 -0.0207929313 -0.3551148395 H 0.0677642000 0 H2_0 H -0.0596099877 -0.0108172813 -0.4163352455 H 0.0677642000 0 H3_0 H -0.0056123827 -0.1427550208 -0.4057628863 H 0.0677642000 0 H8_0 H -0.1183381138 -0.2729575613 -0.2720929113 H 0.1201610000 0 C3_0 C -0.4521790369 0.0515228264 0.0869958859 C3 -0.3694294000 2 C7_0 C -0.3338976034 0.1564583933 -0.0393430560 C3 -0.1393062000 2 N2_0 N -0.3199953560 -0.3600923358 -0.0584138886 N -0.4826460000 1 N1_0 N -0.4985527633 -0.0492811696 0.1334276165 N 0.6580224000 2 C4_0 C -0.4929420411 0.1535130885 0.1300339283 C3 -0.0094750000 2 C6_0 C -0.3744726318 0.2558355564 0.0047750265 C3 -0.1201610000 2 H7_0 H -0.2724678424 0.1609972546 -0.1055890633 H 0.1201610000 0 O0_0 O -0.5752660343 -0.0418972198 0.2037343600 O1 -0.3770620000 2 O1_0 O -0.4616529743 -0.1439799827 0.1015704397 O1 -0.3770620000 2 C5_0 C -0.4545249053 0.2553140162 0.0901226559 C3 -0.1201610000 2 H4_0 H -0.5557305506 0.1488624359 0.1953046976 H 0.1201610000 0 H6_0 H -0.3434064180 0.3354856267 -0.0279761674 H 0.1201610000 0 H5_0 H -0.4867559048 0.3338366262 0.1236621873 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2264 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 14.3937813585 _cell_length_b 9.0130965224 _cell_length_c 10.9094620865 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.1230634337 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6067124374 0.0902508971 -0.9423024637 S2 -0.0456008000 3 C8_0 C -0.6237099436 0.2760931520 -0.9185626954 C3 0.4517458000 2 C11_0 C -0.5896268444 0.0400398905 -0.7779778551 C3 0.0995224000 2 N0_0 N -0.6347486901 0.3919507018 -1.0069559448 N -0.5066723000 2 C9_0 C -0.6173779527 0.2966632952 -0.7870845899 C3 -0.4854364000 2 C1_0 C -0.5678167896 -0.1170691598 -0.7288554683 C4 -0.1639421000 3 C10_0 C -0.5979590561 0.1615711132 -0.7090620771 C3 -0.1193350000 2 C2_0 C -0.6449877263 0.3953481266 -1.1391945626 C3 0.4659746000 2 H0_0 H -0.6290574247 0.4979733399 -0.9670795745 H 0.3325750000 0 C0_0 C -0.6253641028 0.4359432023 -0.7349327753 C2 0.5043514000 1 H1_0 H -0.5694878597 -0.1295043959 -0.6300189489 H 0.0677642000 0 H2_0 H -0.4882301188 -0.1539873817 -0.7085365925 H 0.0677642000 0 H3_0 H -0.6279820319 -0.1936962298 -0.8082306552 H 0.0677642000 0 H8_0 H -0.5910398376 0.1559170994 -0.6049998902 H 0.1201610000 0 C3_0 C -0.6420539575 0.5336980137 -1.2023521441 C3 -0.3694294000 2 C7_0 C -0.6600679973 0.2659976352 -1.2205314020 C3 -0.1393062000 2 N2_0 N -0.6308243962 0.5505135517 -0.6883410614 N -0.4826460000 1 N1_0 N -0.6328038838 0.6745817923 -1.1355055030 N 0.6580224000 2 C4_0 C -0.6492700450 0.5369591131 -1.3357748183 C3 -0.0094750000 2 C6_0 C -0.6686267008 0.2721747910 -1.3525879212 C3 -0.1201610000 2 H7_0 H -0.6694408371 0.1590263277 -1.1823357604 H 0.1201610000 0 O0_0 O -0.6376678260 0.7910074528 -1.2000423868 O1 -0.3770620000 2 O1_0 O -0.6206638576 0.6775786071 -1.0117531348 O1 -0.3770620000 2 C5_0 C -0.6621913443 0.4078305030 -1.4112197802 C3 -0.1201610000 2 H4_0 H -0.6437638221 0.6441226325 -1.3773265405 H 0.1201610000 0 H6_0 H -0.6805351564 0.1688099066 -1.4107408510 H 0.1201610000 0 H5_0 H -0.6673943028 0.4131192083 -1.5142052395 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2265 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 45.9326711897 _cell_length_b 14.8263700651 _cell_length_c 7.2809799115 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5937465368 -0.4049188980 0.8852153995 S2 -0.0456008000 3 C8_0 C -0.6120155905 -0.4918867272 0.7786104161 C3 0.4517458000 2 C11_0 C -0.5598074673 -0.4504393703 0.8347677686 C3 0.0995224000 2 N0_0 N -0.6415003109 -0.5028485849 0.7627331067 N -0.5066723000 2 C9_0 C -0.5920957342 -0.5549166509 0.7075642609 C3 -0.4854364000 2 C1_0 C -0.5330526165 -0.4040719854 0.9027579029 C4 -0.1639421000 3 C10_0 C -0.5625163962 -0.5296643507 0.7396959151 C3 -0.1193350000 2 C2_0 C -0.6645258684 -0.4532790240 0.8253560420 C3 0.4659746000 2 H0_0 H -0.6484985577 -0.5587477441 0.6892751025 H 0.3325750000 0 C0_0 C -0.6017288307 -0.6357951245 0.6261271503 C2 0.5043514000 1 H1_0 H -0.5327927180 -0.3320777396 0.8666165349 H 0.0677642000 0 H2_0 H -0.5136752734 -0.4352903249 0.8419665926 H 0.0677642000 0 H3_0 H -0.5312452312 -0.4087977277 1.0532222245 H 0.0677642000 0 H8_0 H -0.5440701840 -0.5701471233 0.6948398888 H 0.1201610000 0 C3_0 C -0.6937653704 -0.4851583045 0.7978277660 C3 -0.3694294000 2 C7_0 C -0.6613251929 -0.3702656228 0.9183663285 C3 -0.1393062000 2 N2_0 N -0.6111365148 -0.7027919525 0.5647481101 N -0.4826460000 1 N1_0 N -0.7002811469 -0.5661207157 0.6984005550 N 0.6580224000 2 C4_0 C -0.7176552978 -0.4373364945 0.8699294269 C3 -0.0094750000 2 C6_0 C -0.6851446799 -0.3235306262 0.9846907924 C3 -0.1201610000 2 H7_0 H -0.6399023385 -0.3408614413 0.9399859209 H 0.1201610000 0 O0_0 O -0.7261039311 -0.5916426560 0.6835630109 O1 -0.3770620000 2 O1_0 O -0.6796438526 -0.6103744203 0.6254822256 O1 -0.3770620000 2 C5_0 C -0.7135545599 -0.3575265454 0.9638215132 C3 -0.1201610000 2 H4_0 H -0.7392590415 -0.4654890028 0.8490646284 H 0.1201610000 0 H6_0 H -0.6816276301 -0.2592077803 1.0537148516 H 0.1201610000 0 H5_0 H -0.7321944842 -0.3216817283 1.0204546087 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2266 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.0595596799 _cell_length_b 9.6677306533 _cell_length_c 15.7468758711 _cell_angle_alpha 90.0000000000 _cell_angle_beta 52.5583887066 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4923467854 0.4388006439 0.8723605244 S2 -0.0456008000 3 C8_0 C -1.4129408871 0.3766894327 0.7467579073 C3 0.4517458000 2 C11_0 C -1.6808793765 0.4876551785 0.8990850965 C3 0.0995224000 2 N0_0 N -1.2503291430 0.3352113077 0.6706891471 N -0.5066723000 2 C9_0 C -1.5301270305 0.3936490604 0.7271559382 C3 -0.4854364000 2 C1_0 C -1.8137917181 0.5537349068 1.0033531516 C4 -0.1639421000 3 C10_0 C -1.6816813127 0.4570506602 0.8145330887 C3 -0.1193350000 2 C2_0 C -1.1359311036 0.2915265668 0.6855427491 C3 0.4659746000 2 H0_0 H -1.1974417854 0.3563434074 0.5920172043 H 0.3325750000 0 C0_0 C -1.4937715392 0.3568354627 0.6284693946 C2 0.5043514000 1 H1_0 H -1.7650623439 0.6441020752 1.0185857467 H 0.0677642000 0 H2_0 H -1.8652547832 0.4826829876 1.0711897766 H 0.0677642000 0 H3_0 H -1.9164185469 0.5889843397 1.0023970767 H 0.0677642000 0 H8_0 H -1.7867383136 0.4785957945 0.8134055779 H 0.1201610000 0 C3_0 C -0.9595626745 0.3034115279 0.6028714100 C3 -0.3694294000 2 C7_0 C -1.1871630770 0.2326377451 0.7832868403 C3 -0.1393062000 2 N2_0 N -1.4591484542 0.3247785374 0.5454725476 N -0.4826460000 1 N1_0 N -0.8917917901 0.3501978770 0.4970684229 N 0.6580224000 2 C4_0 C -0.8442926960 0.2686412772 0.6221015220 C3 -0.0094750000 2 C6_0 C -1.0713818718 0.1925829016 0.7989594118 C3 -0.1201610000 2 H7_0 H -1.3197038797 0.2150666097 0.8469746998 H 0.1201610000 0 O0_0 O -0.9878670557 0.3561381558 0.4704815578 O1 -0.3770620000 2 O1_0 O -0.7413234881 0.3822189585 0.4339995702 O1 -0.3770620000 2 C5_0 C -0.8989742247 0.2134402708 0.7194841606 C3 -0.1201610000 2 H4_0 H -0.7116046192 0.2839085917 0.5578620175 H 0.1201610000 0 H6_0 H -1.1162289136 0.1437988971 0.8744050557 H 0.1201610000 0 H5_0 H -0.8094473539 0.1837896857 0.7336331511 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2267 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.1484164380 _cell_length_b 9.1013268507 _cell_length_c 15.7039063212 _cell_angle_alpha 90.0000000000 _cell_angle_beta 127.1518736249 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0316986011 1.4277856966 -0.6080188222 S2 -0.0456008000 3 C8_0 C 0.0461938340 1.2420044088 -0.6126683963 C3 0.4517458000 2 C11_0 C 0.1141497280 1.4767873212 -0.6007183095 C3 0.0995224000 2 N0_0 N 0.0003330731 1.1284581444 -0.6204443612 N -0.5066723000 2 C9_0 C 0.1143757271 1.2199324510 -0.6071997874 C3 -0.4854364000 2 C1_0 C 0.1324847968 1.6346880010 -0.6010095815 C4 -0.1639421000 3 C10_0 C 0.1519375624 1.3544535759 -0.6003848317 C3 -0.1193350000 2 C2_0 C -0.0684905469 1.1256496818 -0.6301145182 C3 0.4659746000 2 H0_0 H 0.0181610957 1.0226622810 -0.6217628722 H 0.3325750000 0 C0_0 C 0.1417293601 1.0808799653 -0.6112204927 C2 0.5043514000 1 H1_0 H 0.1062920048 1.7061048298 -0.5738260551 H 0.0677642000 0 H2_0 H 0.1086721935 1.6713546102 -0.6820342116 H 0.0677642000 0 H3_0 H 0.1968903213 1.6520442246 -0.5486567410 H 0.0677642000 0 H8_0 H 0.2050995587 1.3584229805 -0.5962778309 H 0.1201610000 0 C3_0 C -0.1045323999 0.9877367076 -0.6378644830 C3 -0.3694294000 2 C7_0 C -0.1075123171 1.2538250045 -0.6328570879 C3 -0.1393062000 2 N2_0 N 0.1656886762 0.9671651121 -0.6154727234 N -0.4826460000 1 N1_0 N -0.0721403701 0.8488919479 -0.6375445364 N 0.6580224000 2 C4_0 C -0.1751371581 0.9826267299 -0.6479000143 C3 -0.0094750000 2 C6_0 C -0.1773909383 1.2460432976 -0.6435471008 C3 -0.1201610000 2 H7_0 H -0.0827396927 1.3615498192 -0.6263854900 H 0.1201610000 0 O0_0 O -0.0093524501 0.8466089982 -0.6309830529 O1 -0.3770620000 2 O1_0 O -0.1060658257 0.7329379787 -0.6437391778 O1 -0.3770620000 2 C5_0 C -0.2120626621 1.1101138960 -0.6515766724 C3 -0.1201610000 2 H4_0 H -0.1993337992 0.8746591991 -0.6531842027 H 0.1201610000 0 H6_0 H -0.2054288982 1.3474467532 -0.6448807599 H 0.1201610000 0 H5_0 H -0.2673510927 1.1060028747 -0.6610231687 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2268 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.8967998597 _cell_length_b 8.9722765754 _cell_length_c 8.0000242359 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.5160712740 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7932502594 0.1945729427 0.9587067279 S2 -0.0456008000 3 C8_0 C -0.8069787286 0.0061861985 0.9917675656 C3 0.4517458000 2 C11_0 C -0.8795009455 0.2427426477 1.0527954593 C3 0.0995224000 2 N0_0 N -0.7607278869 -0.1093248910 0.9406015810 N -0.5066723000 2 C9_0 C -0.8758967050 -0.0164137123 1.0777459965 C3 -0.4854364000 2 C1_0 C -0.9033601049 0.4013598776 1.0671567178 C4 -0.1639421000 3 C10_0 C -0.9167831950 0.1188421648 1.1091793463 C3 -0.1193350000 2 C2_0 C -0.6935646188 -0.1110586549 0.8538060935 C3 0.4659746000 2 H0_0 H -0.7812580351 -0.2161711895 0.9608528189 H 0.3325750000 0 C0_0 C -0.8998487216 -0.1563286801 1.1362005371 C2 0.5043514000 1 H1_0 H -0.9183445994 0.4520988731 0.9444154997 H 0.0677642000 0 H2_0 H -0.8562605778 0.4698191011 1.1281337512 H 0.0677642000 0 H3_0 H -0.9555022660 0.4084784360 1.1415640401 H 0.0677642000 0 H8_0 H -0.9719164684 0.1243804879 1.1727225772 H 0.1201610000 0 C3_0 C -0.6587075176 -0.2495443448 0.8058154744 C3 -0.3694294000 2 C7_0 C -0.6546987945 0.0206161843 0.8054985171 C3 -0.1393062000 2 N2_0 N -0.9193674426 -0.2702632215 1.1920291131 N -0.4826460000 1 N1_0 N -0.6906222593 -0.3924301375 0.8470336342 N 0.6580224000 2 C4_0 C -0.5896569808 -0.2512594907 0.7164322953 C3 -0.0094750000 2 C6_0 C -0.5868020005 0.0158657961 0.7177136537 C3 -0.1201610000 2 H7_0 H -0.6783264354 0.1290796099 0.8366484079 H 0.1201610000 0 O0_0 O -0.7523641277 -0.3976685832 0.9290097343 O1 -0.3770620000 2 O1_0 O -0.6569309463 -0.5081970585 0.8023498409 O1 -0.3770620000 2 C5_0 C -0.5528906998 -0.1204958581 0.6733939500 C3 -0.1201610000 2 H4_0 H -0.5667833509 -0.3596392181 0.6823309765 H 0.1201610000 0 H6_0 H -0.5600375250 0.1208427925 0.6822205186 H 0.1201610000 0 H5_0 H -0.4987017732 -0.1231666192 0.6064101788 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2269 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.8919094965 _cell_length_b 9.0398791138 _cell_length_c 19.4137666684 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3919074025 0.7103887939 1.0329380635 S2 -0.0456008000 3 C8_0 C 0.4084837106 0.8975424699 1.0509114313 C3 0.4517458000 2 C11_0 C 0.4050173034 0.6610143104 1.1193883491 C3 0.0995224000 2 N0_0 N 0.4068068562 1.0132703673 1.0051814147 N -0.5066723000 2 C9_0 C 0.4241131773 0.9187006260 1.1222933892 C3 -0.4854364000 2 C1_0 C 0.4020941772 0.5031463876 1.1406314654 C4 -0.1639421000 3 C10_0 C 0.4218695292 0.7834856234 1.1602499811 C3 -0.1193350000 2 C2_0 C 0.4041824958 1.0186698269 0.9347313788 C3 0.4659746000 2 H0_0 H 0.4108010479 1.1189754038 1.0259965953 H 0.3325750000 0 C0_0 C 0.4407402923 1.0588667613 1.1531743700 C2 0.5043514000 1 H1_0 H 0.2719440754 0.4452119011 1.1225746763 H 0.0677642000 0 H2_0 H 0.4061982572 0.4960799580 1.1969207075 H 0.0677642000 0 H3_0 H 0.5264830354 0.4415074294 1.1202721593 H 0.0677642000 0 H8_0 H 0.4369868809 0.7773110031 1.2160229234 H 0.1201610000 0 C3_0 C 0.4097455082 1.1586607362 0.8995788898 C3 -0.3694294000 2 C7_0 C 0.3966345131 0.8907163456 0.8928782067 C3 -0.1393062000 2 N2_0 N 0.4537381294 1.1744805022 1.1800425222 N -0.4826460000 1 N1_0 N 0.4184312332 1.2977778371 0.9351045818 N 0.6580224000 2 C4_0 C 0.4080862028 1.1650915974 0.8272293728 C3 -0.0094750000 2 C6_0 C 0.3948192103 0.9001769661 0.8217713267 C3 -0.1201610000 2 H7_0 H 0.3909220942 0.7817418681 0.9164782207 H 0.1201610000 0 O0_0 O 0.4299867841 1.4147712447 0.9015705595 O1 -0.3770620000 2 O1_0 O 0.4144189138 1.2988615011 1.0005443628 O1 -0.3770620000 2 C5_0 C 0.4018071554 1.0375673736 0.7881368572 C3 -0.1201610000 2 H4_0 H 0.4097538110 1.2741694686 0.8037630421 H 0.1201610000 0 H6_0 H 0.3844223470 0.7985257073 0.7918383049 H 0.1201610000 0 H5_0 H 0.4003422870 1.0434486910 0.7321097106 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2270 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 40.9820231092 _cell_length_b 3.8915028002 _cell_length_c 15.6538914882 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.7919449414 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1665252265 1.1342597483 0.0599407172 S2 -0.0456008000 3 C8_0 C 0.1533008764 1.1341970329 -0.0532652359 C3 0.4517458000 2 C11_0 C 0.2047475512 1.3246084651 0.0585897530 C3 0.0995224000 2 N0_0 N 0.1233131333 1.0154704497 -0.1031355197 N -0.5066723000 2 C9_0 C 0.1778357954 1.2852113534 -0.0905414986 C3 -0.4854364000 2 C1_0 C 0.2297830710 1.3996367053 0.1425548394 C4 -0.1639421000 3 C10_0 C 0.2068770976 1.3907026091 -0.0257306213 C3 -0.1193350000 2 C2_0 C 0.0969080266 0.8491601616 -0.0813443483 C3 0.4659746000 2 H0_0 H 0.1188438041 1.0499472232 -0.1707831040 H 0.3325750000 0 C0_0 C 0.1733878264 1.3318063404 -0.1817472013 C2 0.5043514000 1 H1_0 H 0.2186038048 1.5592482405 0.1860383744 H 0.0677642000 0 H2_0 H 0.2514743691 1.5344885892 0.1287111460 H 0.0677642000 0 H3_0 H 0.2390774320 1.1638402525 0.1790257045 H 0.0677642000 0 H8_0 H 0.2285218861 1.5128300730 -0.0418200075 H 0.1201610000 0 C3_0 C 0.0682195121 0.7508886515 -0.1492404174 C3 -0.3694294000 2 C7_0 C 0.0961328474 0.7657447484 0.0059660206 C3 -0.1393062000 2 N2_0 N 0.1692356075 1.3719160165 -0.2577848331 N -0.4826460000 1 N1_0 N 0.0656242212 0.8202163875 -0.2408881023 N 0.6580224000 2 C4_0 C 0.0408811005 0.5807950587 -0.1283341694 C3 -0.0094750000 2 C6_0 C 0.0689694258 0.5972175170 0.0250825460 C3 -0.1201610000 2 H7_0 H 0.1170534062 0.8332885710 0.0603838895 H 0.1201610000 0 O0_0 O 0.0891147390 0.9824400834 -0.2634566291 O1 -0.3770620000 2 O1_0 O 0.0404188741 0.7198342524 -0.2967352220 O1 -0.3770620000 2 C5_0 C 0.0410949296 0.5034033450 -0.0421190920 C3 -0.1201610000 2 H4_0 H 0.0195286469 0.5148668118 -0.1816478682 H 0.1201610000 0 H6_0 H 0.0693800251 0.5378638448 0.0933457991 H 0.1201610000 0 H5_0 H 0.0200222747 0.3666916342 -0.0268519963 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2271 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.2773282740 _cell_length_b 4.2578640683 _cell_length_c 15.4271106422 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.5660049302 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4122239109 1.3823664307 0.8964282170 S2 -0.0456008000 3 C8_0 C 0.3975413130 1.2329346640 0.7979031782 C3 0.4517458000 2 C11_0 C 0.4494102237 1.5775712030 0.8507840806 C3 0.0995224000 2 N0_0 N 0.3678052109 1.0427482261 0.7819486727 N -0.5066723000 2 C9_0 C 0.4208906855 1.3365461397 0.7315673525 C3 -0.4854364000 2 C1_0 C 0.4762728450 1.7538296229 0.9065024800 C4 -0.1639421000 3 C10_0 C 0.4499559707 1.5325592190 0.7629727617 C3 -0.1193350000 2 C2_0 C 0.3422673945 0.9062205581 0.8352546972 C3 0.4659746000 2 H0_0 H 0.3633676781 0.9758831315 0.7179245091 H 0.3325750000 0 C0_0 C 0.4170985212 1.2405342385 0.6446502199 C2 0.5043514000 1 H1_0 H 0.4628198936 1.8565659095 0.9632511353 H 0.0677642000 0 H2_0 H 0.4888172728 1.9452979169 0.8692494955 H 0.0677642000 0 H3_0 H 0.4986721524 1.6002560997 0.9300279139 H 0.0677642000 0 H8_0 H 0.4702905839 1.6363848400 0.7204364022 H 0.1201610000 0 C3_0 C 0.3136354037 0.7129480577 0.7986730345 C3 -0.3694294000 2 C7_0 C 0.3424733090 0.9433225101 0.9261016557 C3 -0.1393062000 2 N2_0 N 0.4146299938 1.1527716493 0.5728321006 N -0.4826460000 1 N1_0 N 0.3107310804 0.6490428955 0.7074829419 N 0.6580224000 2 C4_0 C 0.2872763951 0.5694527315 0.8519370087 C3 -0.0094750000 2 C6_0 C 0.3164069182 0.7982449892 0.9773988016 C3 -0.1201610000 2 H7_0 H 0.3637509160 1.0827362879 0.9578963335 H 0.1201610000 0 O0_0 O 0.2846885419 0.4856131949 0.6795149780 O1 -0.3770620000 2 O1_0 O 0.3349343744 0.7576539222 0.6566168821 O1 -0.3770620000 2 C5_0 C 0.2886092294 0.6102188666 0.9406674131 C3 -0.1201610000 2 H4_0 H 0.2663805456 0.4226685569 0.8212814371 H 0.1201610000 0 H6_0 H 0.3178345932 0.8304653451 1.0473733548 H 0.1201610000 0 H5_0 H 0.2686027275 0.4948998006 0.9820192846 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2272 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 8.3712898624 _cell_length_b 8.3170487484 _cell_length_c 18.0123205732 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2690593117 0.0802898955 0.9305861223 S2 -0.0456008000 3 C8_0 C 0.2064716114 -0.0992204336 0.8924430943 C3 0.4517458000 2 C11_0 C 0.3794037202 -0.0145985366 0.9995979445 C3 0.0995224000 2 N0_0 N 0.1095959644 -0.1198323039 0.8319964913 N -0.5066723000 2 C9_0 C 0.2700778652 -0.2290523273 0.9327929807 C3 -0.4854364000 2 C1_0 C 0.4768554916 0.0843303809 1.0517215251 C4 -0.1639421000 3 C10_0 C 0.3675126015 -0.1782901381 0.9936708634 C3 -0.1193350000 2 C2_0 C 0.0395315749 -0.0130791606 0.7841992915 C3 0.4659746000 2 H0_0 H 0.0800080084 -0.2373323205 0.8181674979 H 0.3325750000 0 C0_0 C 0.2412907156 -0.3896931192 0.9119710261 C2 0.5043514000 1 H1_0 H 0.5270313027 0.0081583412 1.0955663772 H 0.0677642000 0 H2_0 H 0.4063304278 0.1794437205 1.0785944777 H 0.0677642000 0 H3_0 H 0.5770047772 0.1421409207 1.0225649748 H 0.0677642000 0 H8_0 H 0.4286498394 -0.2617015568 1.0306061305 H 0.1201610000 0 C3_0 C -0.0639527055 -0.0709041409 0.7264646654 C3 -0.3694294000 2 C7_0 C 0.0605853903 0.1550110551 0.7889410431 C3 -0.1393062000 2 N2_0 N 0.2155888040 -0.5212199729 0.8918764712 N -0.4826460000 1 N1_0 N -0.1031663505 -0.2374129063 0.7179205866 N 0.6580224000 2 C4_0 C -0.1362289363 0.0362244627 0.6763688984 C3 -0.0094750000 2 C6_0 C -0.0132906238 0.2584772199 0.7396279194 C3 -0.1201610000 2 H7_0 H 0.1357253644 0.2079391257 0.8317146804 H 0.1201610000 0 O0_0 O -0.2063276148 -0.2789041993 0.6718050259 O1 -0.3770620000 2 O1_0 O -0.0330466886 -0.3410981208 0.7582471081 O1 -0.3770620000 2 C5_0 C -0.1113927076 0.1997007140 0.6823596467 C3 -0.1201610000 2 H4_0 H -0.2127202459 -0.0137562350 0.6334782076 H 0.1201610000 0 H6_0 H 0.0046855899 0.3874932403 0.7460770253 H 0.1201610000 0 H5_0 H -0.1702697616 0.2819008533 0.6440267657 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2273 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 13.6334175102 _cell_length_b 22.8594824956 _cell_length_c 3.8387911870 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2096503712 0.8828176302 0.1204633400 S2 -0.0456008000 3 C8_0 C 0.3339188668 0.8707538371 0.1647848160 C3 0.4517458000 2 C11_0 C 0.2204991178 0.9561603810 0.2271077971 C3 0.0995224000 2 N0_0 N 0.3820867417 0.8195626351 0.0863410564 N -0.5066723000 2 C9_0 C 0.3816350104 0.9228172584 0.2573798234 C3 -0.4854364000 2 C1_0 C 0.1306260505 0.9934874381 0.2504690846 C4 -0.1639421000 3 C10_0 C 0.3160188571 0.9711193728 0.2913509166 C3 -0.1193350000 2 C2_0 C 0.3495476481 0.7628639048 0.1001938585 C3 0.4659746000 2 H0_0 H 0.4535205079 0.8223067832 -0.0031414676 H 0.3325750000 0 C0_0 C 0.4841474070 0.9253214688 0.3059268295 C2 0.5043514000 1 H1_0 H 0.1444705003 1.0367081476 0.1351659871 H 0.0677642000 0 H2_0 H 0.1080407278 1.0002851593 0.5225915557 H 0.0677642000 0 H3_0 H 0.0682645732 0.9736800094 0.1131911348 H 0.0677642000 0 H8_0 H 0.3404110118 1.0148161665 0.3624125465 H 0.1201610000 0 C3_0 C 0.4085697943 0.7162487144 -0.0357034227 C3 -0.3694294000 2 C7_0 C 0.2584967837 0.7473078148 0.2499215950 C3 -0.1393062000 2 N2_0 N 0.5693560378 0.9257056849 0.3442886774 N -0.4826460000 1 N1_0 N 0.5006216594 0.7264466587 -0.2045985985 N 0.6580224000 2 C4_0 C 0.3761397926 0.6579241225 -0.0173428888 C3 -0.0094750000 2 C6_0 C 0.2279234789 0.6896983833 0.2633467924 C3 -0.1201610000 2 H7_0 H 0.2118078397 0.7808025155 0.3649386360 H 0.1201610000 0 O0_0 O 0.5359479712 0.7777859537 -0.2087042620 O1 -0.3770620000 2 O1_0 O 0.5439571474 0.6850342166 -0.3501697450 O1 -0.3770620000 2 C5_0 C 0.2865541699 0.6444128811 0.1290295917 C3 -0.1201610000 2 H4_0 H 0.4242507101 0.6246054459 -0.1252746829 H 0.1201610000 0 H6_0 H 0.1578704272 0.6795699904 0.3851716610 H 0.1201610000 0 H5_0 H 0.2603150064 0.5994827145 0.1423984688 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2274 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 7.2910907785 _cell_length_b 20.4233131761 _cell_length_c 8.1406341420 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6407025387 0.8418617778 0.7954577807 S2 -0.0456008000 3 C8_0 C -0.6225615052 0.8670066344 0.5935304896 C3 0.4517458000 2 C11_0 C -0.5372813250 0.7665621630 0.7559309817 C3 0.0995224000 2 N0_0 N -0.6773463852 0.9256555261 0.5278250272 N -0.5066723000 2 C9_0 C -0.5400335331 0.8177014893 0.4986369253 C3 -0.4854364000 2 C1_0 C -0.5123688950 0.7177214211 0.8902179566 C4 -0.1639421000 3 C10_0 C -0.4913407231 0.7614859072 0.5934309105 C3 -0.1193350000 2 C2_0 C -0.7323469426 0.9833813923 0.5983657238 C3 0.4659746000 2 H0_0 H -0.6709216838 0.9300198562 0.4007735425 H 0.3325750000 0 C0_0 C -0.5083106035 0.8249575194 0.3290076341 C2 0.5043514000 1 H1_0 H -0.6430788422 0.6934510258 0.9197639243 H 0.0677642000 0 H2_0 H -0.4604342340 0.7411203415 1.0022997071 H 0.0677642000 0 H3_0 H -0.4156402326 0.6796718240 0.8510333222 H 0.0677642000 0 H8_0 H -0.4206995030 0.7193737837 0.5415333939 H 0.1201610000 0 C3_0 C -0.7902476925 1.0363978140 0.4954190397 C3 -0.3694294000 2 C7_0 C -0.7359618102 0.9944792518 0.7695976397 C3 -0.1393062000 2 N2_0 N -0.4849255925 0.8324109108 0.1877980641 N -0.4826460000 1 N1_0 N -0.7966114298 1.0313690656 0.3192403177 N 0.6580224000 2 C4_0 C -0.8457467735 1.0963883427 0.5633320178 C3 -0.0094750000 2 C6_0 C -0.7908967370 1.0540322631 0.8343765083 C3 -0.1201610000 2 H7_0 H -0.6922321080 0.9562396390 0.8539339455 H 0.1201610000 0 O0_0 O -0.8782517626 1.0745226962 0.2399541718 O1 -0.3770620000 2 O1_0 O -0.7196460396 0.9833547523 0.2488401132 O1 -0.3770620000 2 C5_0 C -0.8460304660 1.1056534354 0.7314357746 C3 -0.1201610000 2 H4_0 H -0.8855371407 1.1349973373 0.4786686964 H 0.1201610000 0 H6_0 H -0.7907933674 1.0603211318 0.9673922097 H 0.1201610000 0 H5_0 H -0.8866225714 1.1526667147 0.7829881735 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2275 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.2203466854 _cell_length_b 8.4122576769 _cell_length_c 14.0948912419 _cell_angle_alpha 83.5422291249 _cell_angle_beta 86.3789574718 _cell_angle_gamma 99.3443469931 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1750674679 0.8104175448 0.7245038304 S2 -0.0456008000 3 C8_0 C 0.3957720979 0.9900392457 0.7018644860 C3 0.4517458000 2 C11_0 C 0.3384418754 0.7174226225 0.6409502361 C3 0.0995224000 2 N0_0 N 0.3969950202 1.1274313394 0.7462254731 N -0.5066723000 2 C9_0 C 0.5908779357 0.9752847137 0.6318159366 C3 -0.4854364000 2 C1_0 C 0.2290019090 0.5513597782 0.6202557794 C4 -0.1639421000 3 C10_0 C 0.5554664731 0.8199340242 0.5982624720 C3 -0.1193350000 2 C2_0 C 0.2288263915 1.1647222250 0.8153364309 C3 0.4659746000 2 H0_0 H 0.5554348088 1.2199183300 0.7284405978 H 0.3325750000 0 C0_0 C 0.8023953506 1.1005102618 0.6001452578 C2 0.5043514000 1 H1_0 H 0.0806202545 0.5561928661 0.5684510173 H 0.0677642000 0 H2_0 H 0.1346072058 0.4724094078 0.6842574523 H 0.0677642000 0 H3_0 H 0.3838031877 0.4944021966 0.5892176296 H 0.0677642000 0 H8_0 H 0.6878173018 0.7878805386 0.5434400870 H 0.1201610000 0 C3_0 C 0.2911317313 1.3101798655 0.8598704866 C3 -0.3694294000 2 C7_0 C -0.0115767846 1.0636179874 0.8479019310 C3 -0.1393062000 2 N2_0 N 0.9800816167 1.2040685568 0.5749476328 N -0.4826460000 1 N1_0 N 0.5207770745 1.4292610204 0.8303948527 N 0.6580224000 2 C4_0 C 0.1270446054 1.3422522203 0.9357268722 C3 -0.0094750000 2 C6_0 C -0.1719388266 1.0997563034 0.9213574758 C3 -0.1201610000 2 H7_0 H -0.0747152102 0.9552996198 0.8143712853 H 0.1201610000 0 O0_0 O 0.6745255716 1.4058617181 0.7622677646 O1 -0.3770620000 2 O1_0 O 0.5637064193 1.5529706836 0.8718295265 O1 -0.3770620000 2 C5_0 C -0.1026980681 1.2380603119 0.9674810414 C3 -0.1201610000 2 H4_0 H 0.1900984476 1.4505771417 0.9691773782 H 0.1201610000 0 H6_0 H -0.3542150933 1.0167759578 0.9433496721 H 0.1201610000 0 H5_0 H -0.2272398074 1.2637310917 1.0268997427 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2276 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 5.4210681344 _cell_length_b 7.6009090897 _cell_length_c 15.2843972297 _cell_angle_alpha 75.1544082867 _cell_angle_beta 98.8998116062 _cell_angle_gamma 92.5405549558 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4783176169 0.9347453751 0.7111671607 S2 -0.0456008000 3 C8_0 C 0.3548543537 0.7242614015 0.7052187242 C3 0.4517458000 2 C11_0 C 0.6644410995 0.9418117502 0.6275046459 C3 0.0995224000 2 N0_0 N 0.1848509576 0.6243100655 0.7561548393 N -0.5066723000 2 C9_0 C 0.4554110538 0.6632754631 0.6388971967 C3 -0.4854364000 2 C1_0 C 0.8287469086 1.1021167193 0.5997228849 C4 -0.1639421000 3 C10_0 C 0.6318608896 0.7880516586 0.5959595310 C3 -0.1193350000 2 C2_0 C 0.0556442597 0.6631362802 0.8189839369 C3 0.4659746000 2 H0_0 H 0.1338193041 0.4985067734 0.7442489885 H 0.3325750000 0 C0_0 C 0.3797906497 0.5003581117 0.6146393292 C2 0.5043514000 1 H1_0 H 0.9662211581 1.1225969630 0.6569761971 H 0.0677642000 0 H2_0 H 0.7207387033 1.2283679091 0.5729826040 H 0.0677642000 0 H3_0 H 0.9309520384 1.0831301978 0.5463254551 H 0.0677642000 0 H8_0 H 0.7247844315 0.7632529423 0.5420041698 H 0.1201610000 0 C3_0 C -0.1310697791 0.5395827194 0.8570333904 C3 -0.3694294000 2 C7_0 C 0.0934217508 0.8245815596 0.8494065341 C3 -0.1393062000 2 N2_0 N 0.3143933798 0.3665725559 0.5931219672 N -0.4826460000 1 N1_0 N -0.1914268065 0.3705646888 0.8328715955 N 0.6580224000 2 C4_0 C -0.2669749137 0.5802397742 0.9204463760 C3 -0.0094750000 2 C6_0 C -0.0441368896 0.8618604484 0.9114061597 C3 -0.1201610000 2 H7_0 H 0.2313841528 0.9242288497 0.8232195728 H 0.1201610000 0 O0_0 O -0.0660219143 0.3221324341 0.7796344327 O1 -0.3770620000 2 O1_0 O -0.3643791899 0.2738663390 0.8651245944 O1 -0.3770620000 2 C5_0 C -0.2261348096 0.7396712510 0.9480746978 C3 -0.1201610000 2 H4_0 H -0.4053026645 0.4805726284 0.9461528261 H 0.1201610000 0 H6_0 H -0.0122091285 0.9908131095 0.9299822864 H 0.1201610000 0 H5_0 H -0.3344667023 0.7704244791 0.9967272879 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2277 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.8808219293 _cell_length_b 7.3671815962 _cell_length_c 17.3170062653 _cell_angle_alpha 102.6024573992 _cell_angle_beta 85.6912546346 _cell_angle_gamma 84.8627635665 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1560830214 0.7156552546 0.8376256186 S2 -0.0456008000 3 C8_0 C 0.1119084390 0.9095261509 0.7969571061 C3 0.4517458000 2 C11_0 C -0.1329397975 0.7903106256 0.9059425798 C3 0.0995224000 2 N0_0 N 0.2676759590 0.9469125663 0.7347137153 N -0.5066723000 2 C9_0 C -0.1219302074 1.0286598249 0.8364450851 C3 -0.4854364000 2 C1_0 C -0.2140475175 0.6751459187 0.9632204985 C4 -0.1639421000 3 C10_0 C -0.2581897106 0.9575623208 0.8976384263 C3 -0.1193350000 2 C2_0 C 0.4926976113 0.8485404916 0.6861704431 C3 0.4659746000 2 H0_0 H 0.2065175637 1.0690606321 0.7168591089 H 0.3325750000 0 C0_0 C -0.2174475087 1.1939701465 0.8141303552 C2 0.5043514000 1 H1_0 H -0.1171376699 0.7131939427 1.0191120513 H 0.0677642000 0 H2_0 H -0.1572668011 0.5254868998 0.9377232958 H 0.0677642000 0 H3_0 H -0.4392496896 0.6957603825 0.9776623501 H 0.0677642000 0 H8_0 H -0.4469265457 1.0282525472 0.9326834805 H 0.1201610000 0 C3_0 C 0.6163885343 0.9255604348 0.6244387831 C3 -0.3694294000 2 C7_0 C 0.6142315774 0.6734658415 0.6941084986 C3 -0.1393062000 2 N2_0 N -0.2968835247 1.3311341659 0.7950859797 N -0.4826460000 1 N1_0 N 0.5071023079 1.0999428119 0.6080778570 N 0.6580224000 2 C4_0 C 0.8528029169 0.8310650754 0.5762417967 C3 -0.0094750000 2 C6_0 C 0.8479238639 0.5826055248 0.6458919516 C3 -0.1201610000 2 H7_0 H 0.5295179641 0.6054204466 0.7388846178 H 0.1201610000 0 O0_0 O 0.2857050254 1.1861439498 0.6471492051 O1 -0.3770620000 2 O1_0 O 0.6298008523 1.1627049421 0.5557637531 O1 -0.3770620000 2 C5_0 C 0.9707389211 0.6619531350 0.5871176209 C3 -0.1201610000 2 H4_0 H 0.9409136880 0.8932289764 0.5300398621 H 0.1201610000 0 H6_0 H 0.9370988294 0.4482564403 0.6543886416 H 0.1201610000 0 H5_0 H 1.1560021209 0.5911882551 0.5500166238 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2278 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5791635357 _cell_length_b 16.9631798067 _cell_length_c 7.0774441125 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.3262592803 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3924384754 0.0936886374 -0.5728005591 S2 -0.0456008000 3 C8_0 C -0.3094798420 0.1819593808 -0.5213662676 C3 0.4517458000 2 C11_0 C -0.5411918375 0.1401792683 -0.6692178822 C3 0.0995224000 2 N0_0 N -0.1773858329 0.1917487315 -0.4508536103 N -0.5066723000 2 C9_0 C -0.3962075013 0.2451311087 -0.5771463136 C3 -0.4854364000 2 C1_0 C -0.6629012275 0.0934023788 -0.7414302542 C4 -0.1639421000 3 C10_0 C -0.5269292750 0.2202683032 -0.6611666487 C3 -0.1193350000 2 C2_0 C -0.0808280793 0.1374458975 -0.3806547952 C3 0.4659746000 2 H0_0 H -0.1396651403 0.2467330788 -0.4676372295 H 0.3325750000 0 C0_0 C -0.3557979206 0.3243566362 -0.5551683336 C2 0.5043514000 1 H1_0 H -0.6460540525 0.0391528846 -0.8164692809 H 0.0677642000 0 H2_0 H -0.7349551438 0.1293920717 -0.8435894377 H 0.0677642000 0 H3_0 H -0.7060759205 0.0766588839 -0.6205669651 H 0.0677642000 0 H8_0 H -0.6075904685 0.2606856850 -0.7143190080 H 0.1201610000 0 C3_0 C 0.0520775487 0.1546338930 -0.3772516125 C3 -0.3694294000 2 C7_0 C -0.1067655619 0.0631550712 -0.3097441353 C3 -0.1393062000 2 N2_0 N -0.3210256493 0.3901249794 -0.5374529423 N -0.4826460000 1 N1_0 N 0.0902257204 0.2282660683 -0.4441442918 N 0.6580224000 2 C4_0 C 0.1510869962 0.0991731397 -0.3069493263 C3 -0.0094750000 2 C6_0 C -0.0078654862 0.0092982517 -0.2404143498 C3 -0.1201610000 2 H7_0 H -0.2054458871 0.0499109889 -0.2998381948 H 0.1201610000 0 O0_0 O 0.0138084736 0.2868638210 -0.4585101696 O1 -0.3770620000 2 O1_0 O 0.1975271279 0.2334878850 -0.4868762772 O1 -0.3770620000 2 C5_0 C 0.1222932789 0.0267966586 -0.2383276183 C3 -0.1201610000 2 H4_0 H 0.2507801891 0.1157379824 -0.3048049730 H 0.1201610000 0 H6_0 H -0.0314678397 -0.0470340854 -0.1831491342 H 0.1201610000 0 H5_0 H 0.1995060464 -0.0153597748 -0.1785557100 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2279 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5770404213 _cell_length_b 12.7235472817 _cell_length_c 7.9648209290 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.3854642261 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5105813769 0.1450672197 -0.9456639506 S2 -0.0456008000 3 C8_0 C -0.3851013682 0.1928810501 -1.0318346862 C3 0.4517458000 2 C11_0 C -0.5642167224 0.2696931670 -0.9059327372 C3 0.0995224000 2 N0_0 N -0.3098210569 0.1220445932 -1.1005581363 N -0.5066723000 2 C9_0 C -0.3841775108 0.3027345402 -1.0261897687 C3 -0.4854364000 2 C1_0 C -0.6812684739 0.2859685665 -0.8366718294 C4 -0.1639421000 3 C10_0 C -0.4862315356 0.3443130200 -0.9522139142 C3 -0.1193350000 2 C2_0 C -0.1912320381 0.1243865574 -1.1032852357 C3 0.4659746000 2 H0_0 H -0.3428995832 0.0578342485 -1.1645728951 H 0.3325750000 0 C0_0 C -0.3027228981 0.3683146062 -1.1034526884 C2 0.5043514000 1 H1_0 H -0.6950724932 0.2377427710 -0.7247000727 H 0.0677642000 0 H2_0 H -0.7492497927 0.2660079203 -0.9300310208 H 0.0677642000 0 H3_0 H -0.6924800830 0.3693541943 -0.8059314410 H 0.0677642000 0 H8_0 H -0.5019157295 0.4279551567 -0.9376298376 H 0.1201610000 0 C3_0 C -0.1288982199 0.0512682310 -1.2037827862 C3 -0.3694294000 2 C7_0 C -0.1254517485 0.1958983446 -1.0053295041 C3 -0.1393062000 2 N2_0 N -0.2391943785 0.4257238256 -1.1697384806 N -0.4826460000 1 N1_0 N -0.1852678411 -0.0309749948 -1.2977913200 N 0.6580224000 2 C4_0 C -0.0075847442 0.0549222139 -1.2095561658 C3 -0.0094750000 2 C6_0 C -0.0062535203 0.1974301798 -1.0104527971 C3 -0.1201610000 2 H7_0 H -0.1698130852 0.2487568897 -0.9213162247 H 0.1201610000 0 O0_0 O -0.2946579214 -0.0397940531 -1.2927080410 O1 -0.3770620000 2 O1_0 O -0.1267937907 -0.0930959105 -1.3807923233 O1 -0.3770620000 2 C5_0 C 0.0534401698 0.1279550705 -1.1149177836 C3 -0.1201610000 2 H4_0 H 0.0370128463 -0.0015690726 -1.2874363379 H 0.1201610000 0 H6_0 H 0.0409584853 0.2533670114 -0.9313636746 H 0.1201610000 0 H5_0 H 0.1472905259 0.1296786596 -1.1199019541 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2280 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.5828066258 _cell_length_b 4.5509482943 _cell_length_c 21.1351480035 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.3448220998 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.6202473346 0.7272379530 0.7993958030 S2 -0.0456008000 3 C8_0 C -1.7119251306 0.5036524224 0.7944443228 C3 0.4517458000 2 C11_0 C -1.7097382641 0.8016174219 0.8941102115 C3 0.0995224000 2 N0_0 N -1.6784874831 0.3609229623 0.7277926303 N -0.5066723000 2 C9_0 C -1.8098343042 0.4905710697 0.8645837195 C3 -0.4854364000 2 C1_0 C -1.6757106634 0.9900400435 0.9356134043 C4 -0.1639421000 3 C10_0 C -1.8074910453 0.6647734173 0.9202362183 C3 -0.1193350000 2 C2_0 C -1.7367076530 0.3082109839 0.6951462428 C3 0.4659746000 2 H0_0 H -1.6022070138 0.2661127758 0.6977913656 H 0.3325750000 0 C0_0 C -1.8982512912 0.3079505758 0.8810003208 C2 0.5043514000 1 H1_0 H -1.6413926273 1.2011906103 0.9074830189 H 0.0677642000 0 H2_0 H -1.6132365022 0.8829055847 0.9416807678 H 0.0677642000 0 H3_0 H -1.7466145604 1.0361078584 0.9919030191 H 0.0677642000 0 H8_0 H -1.8767469675 0.6866035940 0.9778602497 H 0.1201610000 0 C3_0 C -1.6970984912 0.1084347425 0.6335278720 C3 -0.3694294000 2 C7_0 C -1.8358002093 0.4536373958 0.7190775773 C3 -0.1393062000 2 N2_0 N -1.9717464885 0.1547654779 0.8957044392 N -0.4826460000 1 N1_0 N -1.5964953121 -0.0500189844 0.6033725247 N 0.6580224000 2 C4_0 C -1.7565260559 0.0560778369 0.6000341717 C3 -0.0094750000 2 C6_0 C -1.8921573309 0.4024105044 0.6844328390 C3 -0.1201610000 2 H7_0 H -1.8660040028 0.6145905490 0.7641675840 H 0.1201610000 0 O0_0 O -1.5342844139 0.0140431587 0.6261905298 O1 -0.3770620000 2 O1_0 O -1.5728815106 -0.2473634298 0.5564502693 O1 -0.3770620000 2 C5_0 C -1.8536451700 0.2002970871 0.6251223286 C3 -0.1201610000 2 H4_0 H -1.7228343579 -0.0991910369 0.5536937260 H 0.1201610000 0 H6_0 H -1.9665439038 0.5251813609 0.7025283652 H 0.1201610000 0 H5_0 H -1.8993585694 0.1616908898 0.5988317531 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2281 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.7213170606 _cell_length_b 11.1687438554 _cell_length_c 14.3416549886 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.5440112437 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.5811656648 0.8056531348 -0.5925272291 S2 -0.0456008000 3 C8_0 C -1.7930537234 0.8648490528 -0.6769687133 C3 0.4517458000 2 C11_0 C -1.5761030504 0.8498914711 -0.4751379796 C3 0.0995224000 2 N0_0 N -1.8915775239 0.8505125720 -0.7895714131 N -0.5066723000 2 C9_0 C -1.8564164403 0.9183534958 -0.6154789568 C3 -0.4854364000 2 C1_0 C -1.4180438652 0.8220548873 -0.3644461597 C4 -0.1639421000 3 C10_0 C -1.7315200586 0.9083158626 -0.5002166314 C3 -0.1193350000 2 C2_0 C -1.8384469711 0.8744968928 -0.8619629594 C3 0.4659746000 2 H0_0 H -2.0188074416 0.8140503735 -0.8269450959 H 0.3325750000 0 C0_0 C -2.0227273742 0.9797313058 -0.6645429667 C2 0.5043514000 1 H1_0 H -1.3002605171 0.8764342613 -0.3457162122 H 0.0677642000 0 H2_0 H -1.3780929860 0.7276915095 -0.3568662118 H 0.0677642000 0 H3_0 H -1.4520139336 0.8393931460 -0.3021465879 H 0.0677642000 0 H8_0 H -1.7567852363 0.9433347678 -0.4386056939 H 0.1201610000 0 C3_0 C -1.9496067558 0.8441809259 -0.9752728461 C3 -0.3694294000 2 C7_0 C -1.6753183863 0.9344763785 -0.8297051648 C3 -0.1393062000 2 N2_0 N -2.1588024956 1.0326075168 -0.7064430732 N -0.4826460000 1 N1_0 N -2.1127330040 0.7771067751 -1.0168163481 N 0.6580224000 2 C4_0 C -1.9020600730 0.8794640274 -1.0509402092 C3 -0.0094750000 2 C6_0 C -1.6311745326 0.9688280790 -0.9053734457 C3 -0.1201610000 2 H7_0 H -1.5852395348 0.9560671728 -0.7437281453 H 0.1201610000 0 O0_0 O -2.1721463628 0.7563002713 -0.9543765763 O1 -0.3770620000 2 O1_0 O -2.1924293639 0.7399798820 -1.1127395523 O1 -0.3770620000 2 C5_0 C -1.7456551899 0.9427666642 -1.0172775395 C3 -0.1201610000 2 H4_0 H -1.9926429234 0.8558303452 -1.1363523764 H 0.1201610000 0 H6_0 H -1.5059589103 1.0178782089 -0.8761973656 H 0.1201610000 0 H5_0 H -1.7131387382 0.9714108755 -1.0774364479 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2282 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.0389228427 _cell_length_b 8.3088565777 _cell_length_c 21.0547763418 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.8152893249 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8326292749 0.7989153900 -0.1617237700 S2 -0.0456008000 3 C8_0 C -0.7963586815 0.6184665009 -0.2001294242 C3 0.4517458000 2 C11_0 C -0.8926064612 0.7053451160 -0.0910728724 C3 0.0995224000 2 N0_0 N -0.7372380977 0.5960045991 -0.2610468707 N -0.5066723000 2 C9_0 C -0.8323314720 0.4894227059 -0.1589032112 C3 -0.4854364000 2 C1_0 C -0.9476793186 0.8051411325 -0.0353875447 C4 -0.1639421000 3 C10_0 C -0.8852079214 0.5415337498 -0.0970230248 C3 -0.1193350000 2 C2_0 C -0.6932293667 0.7007610700 -0.3086497206 C3 0.4659746000 2 H0_0 H -0.7213443440 0.4775272316 -0.2758275481 H 0.3325750000 0 C0_0 C -0.8165214432 0.3280771838 -0.1786413332 C2 0.5043514000 1 H1_0 H -0.8595042896 0.9138334425 -0.0311864552 H 0.0677642000 0 H2_0 H -0.9275814843 0.7361915473 0.0086437075 H 0.0677642000 0 H3_0 H -1.0976700434 0.8421891695 -0.0385374584 H 0.0677642000 0 H8_0 H -0.9163057173 0.4586469493 -0.0585830708 H 0.1201610000 0 C3_0 C -0.6362728328 0.6398639778 -0.3693824493 C3 -0.3694294000 2 C7_0 C -0.7002887683 0.8699793689 -0.3018306841 C3 -0.1393062000 2 N2_0 N -0.8026758810 0.1957837075 -0.1973305038 N -0.4826460000 1 N1_0 N -0.6212123302 0.4716251041 -0.3824441987 N 0.6580224000 2 C4_0 C -0.5906608859 0.7453072673 -0.4192648932 C3 -0.0094750000 2 C6_0 C -0.6567077281 0.9714075745 -0.3516019243 C3 -0.1201610000 2 H7_0 H -0.7411925825 0.9246973030 -0.2571040972 H 0.1201610000 0 O0_0 O -0.5725693953 0.4255444032 -0.4362801364 O1 -0.3770620000 2 O1_0 O -0.6587714098 0.3706754937 -0.3389737153 O1 -0.3770620000 2 C5_0 C -0.6020385446 0.9097425181 -0.4108306611 C3 -0.1201610000 2 H4_0 H -0.5462792459 0.6925891576 -0.4639926038 H 0.1201610000 0 H6_0 H -0.6645489761 1.1011756995 -0.3445245399 H 0.1201610000 0 H5_0 H -0.5669563276 0.9917643153 -0.4492834470 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2283 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 5.3311117118 _cell_length_b 10.6927643968 _cell_length_c 10.7169616115 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.3580113728 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7614115328 0.2358237295 0.0834448111 S2 -0.0456008000 3 C8_0 C -0.6100707963 0.1464644920 0.1791895309 C3 0.4517458000 2 C11_0 C -0.8679612618 0.1057611924 0.0132310618 C3 0.0995224000 2 N0_0 N -0.4686349739 0.1899182596 0.2613798411 N -0.5066723000 2 C9_0 C -0.6401442659 0.0191286270 0.1545985170 C3 -0.4854364000 2 C1_0 C -1.0237582355 0.1226234932 -0.0843407012 C4 -0.1639421000 3 C10_0 C -0.7873523407 -0.0016229695 0.0608328160 C3 -0.1193350000 2 C2_0 C -0.4388001256 0.3085779435 0.3051424847 C3 0.4659746000 2 H0_0 H -0.3617391762 0.1250787125 0.2990524127 H 0.3325750000 0 C0_0 C -0.5305993983 -0.0768106351 0.2148064652 C2 0.5043514000 1 H1_0 H -1.2195909707 0.1570730610 -0.0412335561 H 0.0677642000 0 H2_0 H -1.0419211799 0.0323150023 -0.1297592962 H 0.0677642000 0 H3_0 H -0.9314541493 0.1882508627 -0.1603144820 H 0.0677642000 0 H8_0 H -0.8307414681 -0.0945622332 0.0305728087 H 0.1201610000 0 C3_0 C -0.2702449113 0.3312974627 0.3888402173 C3 -0.3694294000 2 C7_0 C -0.5697902675 0.4134495435 0.2718594139 C3 -0.1393062000 2 N2_0 N -0.4366754397 -0.1561892540 0.2639656996 N -0.4826460000 1 N1_0 N -0.1295716020 0.2329779863 0.4334035183 N 0.6580224000 2 C4_0 C -0.2326811158 0.4528287543 0.4309710742 C3 -0.0094750000 2 C6_0 C -0.5313767232 0.5325099854 0.3145698933 C3 -0.1201610000 2 H7_0 H -0.7077141254 0.4011899505 0.2127783319 H 0.1201610000 0 O0_0 O -0.1418996165 0.1225760766 0.3919273832 O1 -0.3770620000 2 O1_0 O 0.0031474426 0.2584232578 0.5109208095 O1 -0.3770620000 2 C5_0 C -0.3588718687 0.5535362304 0.3928152548 C3 -0.1201610000 2 H4_0 H -0.1000413955 0.4656611584 0.4931022581 H 0.1201610000 0 H6_0 H -0.6361072073 0.6111589582 0.2865630035 H 0.1201610000 0 H5_0 H -0.3214730938 0.6476767839 0.4221478479 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2284 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.0117659709 _cell_length_b 22.5913319652 _cell_length_c 13.1071253194 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.6009485716 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1966035210 0.0723189828 0.8376419575 S2 -0.0456008000 3 C8_0 C -0.3668251762 0.0996269446 0.7184359529 C3 0.4517458000 2 C11_0 C -0.3456319306 0.0013303341 0.8086988433 C3 0.0995224000 2 N0_0 N -0.3066970620 0.1559513102 0.6839238940 N -0.5066723000 2 C9_0 C -0.5330477174 0.0546129510 0.6592342739 C3 -0.4854364000 2 C1_0 C -0.2768286763 -0.0471433832 0.8860965146 C4 -0.1639421000 3 C10_0 C -0.5176669627 -0.0012032745 0.7112766808 C3 -0.1193350000 2 C2_0 C -0.3426128034 0.2084762756 0.7337044755 C3 0.4659746000 2 H0_0 H -0.2086384971 0.1608990592 0.6156070782 H 0.3325750000 0 C0_0 C -0.7061748775 0.0651463645 0.5596599315 C2 0.5043514000 1 H1_0 H -0.3908977717 -0.0387712080 0.9566373495 H 0.0677642000 0 H2_0 H -0.0059548436 -0.0534967677 0.9096181603 H 0.0677642000 0 H3_0 H -0.3762236097 -0.0892779107 0.8537494357 H 0.0677642000 0 H8_0 H -0.6365987840 -0.0408584032 0.6762611100 H 0.1201610000 0 C3_0 C -0.2348560557 0.2633194614 0.6945347767 C3 -0.3694294000 2 C7_0 C -0.4968684063 0.2111523382 0.8243739991 C3 -0.1393062000 2 N2_0 N -0.8557792471 0.0748143652 0.4785240451 N -0.4826460000 1 N1_0 N -0.0719280249 0.2663731136 0.6040089797 N 0.6580224000 2 C4_0 C -0.2755456017 0.3168660387 0.7463051946 C3 -0.0094750000 2 C6_0 C -0.5402299541 0.2643613875 0.8729720104 C3 -0.1201610000 2 H7_0 H -0.5894412765 0.1704900875 0.8552509486 H 0.1201610000 0 O0_0 O -0.0126835951 0.2187224214 0.5587215486 O1 -0.3770620000 2 O1_0 O 0.0122688975 0.3152882029 0.5717314795 O1 -0.3770620000 2 C5_0 C -0.4268567328 0.3178294835 0.8347683226 C3 -0.1201610000 2 H4_0 H -0.1781556872 0.3567892739 0.7146420179 H 0.1201610000 0 H6_0 H -0.6708679860 0.2647043171 0.9407322523 H 0.1201610000 0 H5_0 H -0.4578735379 0.3591575353 0.8751085169 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2285 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.6207450897 _cell_length_b 10.7216178197 _cell_length_c 17.5960979525 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.0578829532 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8790158921 0.1128767010 -0.1503287953 S2 -0.0456008000 3 C8_0 C -0.8019271828 0.0364839762 -0.0601402601 C3 0.4517458000 2 C11_0 C -0.9323508810 -0.0248068107 -0.2043678281 C3 0.0995224000 2 N0_0 N -0.7319311253 0.0872566860 0.0143551512 N -0.5066723000 2 C9_0 C -0.8176504668 -0.0931236019 -0.0725896787 C3 -0.4854364000 2 C1_0 C -1.0179322245 -0.0217203762 -0.2928436041 C4 -0.1639421000 3 C10_0 C -0.8908523374 -0.1258722640 -0.1547593034 C3 -0.1193350000 2 C2_0 C -0.7045597088 0.2080694410 0.0410016150 C3 0.4659746000 2 H0_0 H -0.6909798391 0.0248828028 0.0616557160 H 0.3325750000 0 C0_0 C -0.7659406433 -0.1784380234 -0.0089532638 C2 0.5043514000 1 H1_0 H -1.1916062247 -0.0266557954 -0.3118647650 H 0.0677642000 0 H2_0 H -0.9557309304 -0.1010757464 -0.3184560368 H 0.0677642000 0 H3_0 H -0.9703775709 0.0630704119 -0.3180015961 H 0.0677642000 0 H8_0 H -0.9108754266 -0.2218464705 -0.1756342152 H 0.1201610000 0 C3_0 C -0.6277621442 0.2332470861 0.1246213643 C3 -0.3694294000 2 C7_0 C -0.7487805231 0.3122962149 -0.0102131567 C3 -0.1393062000 2 N2_0 N -0.7227920150 -0.2468600643 0.0453767385 N -0.4826460000 1 N1_0 N -0.5838681205 0.1360664980 0.1834871288 N 0.6580224000 2 C4_0 C -0.5936370844 0.3564358745 0.1530864994 C3 -0.0094750000 2 C6_0 C -0.7179609967 0.4326783768 0.0190245768 C3 -0.1201610000 2 H7_0 H -0.8078795216 0.2981370086 -0.0739938841 H 0.1201610000 0 O0_0 O -0.6042016188 0.0226779563 0.1615436748 O1 -0.3770620000 2 O1_0 O -0.5278099711 0.1651093718 0.2550137016 O1 -0.3770620000 2 C5_0 C -0.6381720750 0.4561152625 0.1009356518 C3 -0.1201610000 2 H4_0 H -0.5326122039 0.3711719495 0.2170315433 H 0.1201610000 0 H6_0 H -0.7551279783 0.5109950973 -0.0222253176 H 0.1201610000 0 H5_0 H -0.6135901343 0.5514338960 0.1229409692 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2286 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/m' _symmetry_Int_Tables_number 11 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z 3 -x,-y,-z 4 x,-y+1/2,z _cell_length_a 8.2312583948 _cell_length_b 6.5381525927 _cell_length_c 11.8400711763 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.0981155557 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1249260327 1.2500000000 0.4120900374 S2 -0.0456008000 3 C8_0 C -0.3436489110 1.2500000000 0.4565117979 C3 0.4517458000 2 C11_0 C -0.1137022192 1.2500000000 0.2633807646 C3 0.0995224000 2 N0_0 N -0.4505387183 1.2500000000 0.5696139173 N -0.5066723000 2 C9_0 C -0.4055096976 1.2500000000 0.3576246485 C3 -0.4854364000 2 C1_0 C 0.0534582730 1.2500000000 0.1699866766 C4 -0.1639421000 3 C10_0 C -0.2728593867 1.2500000000 0.2489397017 C3 -0.1193350000 2 C2_0 C -0.4215730123 1.2500000000 0.6774284679 C3 0.4659746000 2 H0_0 H -0.5799438695 1.2500000000 0.5786494400 H 0.3325750000 0 C0_0 C -0.5801118183 1.2500000000 0.3680381994 C2 0.5043514000 1 H1_0 H 0.0645672821 1.3854799242 0.1132906128 H 0.0677642000 0 H3_0 H 0.1594708472 1.2500000000 0.2084906678 H 0.0677642000 0 H8_0 H -0.2960056383 1.2500000000 0.1630860101 H 0.1201610000 0 C3_0 C -0.5627567458 1.2500000000 0.7828239103 C3 -0.3694294000 2 C7_0 C -0.2572859917 1.2500000000 0.6924057441 C3 -0.1393062000 2 N2_0 N -0.7262934346 1.2500000000 0.3792977141 N -0.4826460000 1 N1_0 N -0.7360228200 1.2500000000 0.7806269321 N 0.6580224000 2 C4_0 C -0.5358384950 1.2500000000 0.8949378023 C3 -0.0094750000 2 C6_0 C -0.2336487735 1.2500000000 0.8031685033 C3 -0.1201610000 2 H7_0 H -0.1457209847 1.2500000000 0.6158824577 H 0.1201610000 0 O0_0 O -0.7690027850 1.2500000000 0.6825636758 O1 -0.3770620000 2 O1_0 O -0.8522711208 1.2500000000 0.8758770127 O1 -0.3770620000 2 C5_0 C -0.3733253918 1.2500000000 0.9055663981 C3 -0.1201610000 2 H4_0 H -0.6468741370 1.2500000000 0.9719104535 H 0.1201610000 0 H6_0 H -0.1043953759 1.2500000000 0.8100764822 H 0.1201610000 0 H5_0 H -0.3540469816 1.2500000000 0.9927015422 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2287 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.3715031994 _cell_length_b 15.1993588397 _cell_length_c 21.6392670055 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5393377178 0.1480260868 0.2422322386 S2 -0.0456008000 3 C8_0 C 0.5854086484 0.0401480185 0.2614310983 C3 0.4517458000 2 C11_0 C 0.5504616433 0.1271726266 0.1635340652 C3 0.0995224000 2 N0_0 N 0.6106053322 0.0078714294 0.3201392001 N -0.5066723000 2 C9_0 C 0.6087851060 -0.0105288220 0.2077587679 C3 -0.4854364000 2 C1_0 C 0.5211248764 0.1995218213 0.1182170118 C4 -0.1639421000 3 C10_0 C 0.5888634372 0.0404758194 0.1527034023 C3 -0.1193350000 2 C2_0 C 0.6067446476 0.0500698698 0.3762183054 C3 0.4659746000 2 H0_0 H 0.6629668166 -0.0550665246 0.3239454752 H 0.3325750000 0 C0_0 C 0.6552863049 -0.1003964736 0.2077767394 C2 0.5043514000 1 H1_0 H 0.3841736264 0.2276975992 0.1217397336 H 0.0677642000 0 H2_0 H 0.5403307726 0.1742571977 0.0711879075 H 0.0677642000 0 H3_0 H 0.6177185442 0.2533493162 0.1267230821 H 0.0677642000 0 H8_0 H 0.6027758396 0.0130938682 0.1065325351 H 0.1201610000 0 C3_0 C 0.6898512910 0.0108701317 0.4294515256 C3 -0.3694294000 2 C7_0 C 0.5264220598 0.1337559380 0.3846789907 C3 -0.1393062000 2 N2_0 N 0.6963473190 -0.1748262725 0.2063923117 N -0.4826460000 1 N1_0 N 0.7759812148 -0.0736387186 0.4276420170 N 0.6580224000 2 C4_0 C 0.6951043604 0.0558668310 0.4861178251 C3 -0.0094750000 2 C6_0 C 0.5324510180 0.1766717449 0.4410615387 C3 -0.1201610000 2 H7_0 H 0.4555142123 0.1654419137 0.3466534261 H 0.1201610000 0 O0_0 O 0.7595240361 -0.1208789144 0.3796560554 O1 -0.3770620000 2 O1_0 O 0.8664180493 -0.0988918370 0.4730659636 O1 -0.3770620000 2 C5_0 C 0.6182654405 0.1382265674 0.4922989605 C3 -0.1201610000 2 H4_0 H 0.7615141733 0.0231586517 0.5245660730 H 0.1201610000 0 H6_0 H 0.4714566802 0.2417240633 0.4451251738 H 0.1201610000 0 H5_0 H 0.6232554975 0.1723936694 0.5364422218 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2288 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.7705774943 _cell_length_b 7.5944224409 _cell_length_c 21.6501327881 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4347960289 0.3610687201 0.8702834170 S2 -0.0456008000 3 C8_0 C -0.5453283878 0.3981673929 0.8929580035 C3 0.4517458000 2 C11_0 C -0.4479242712 0.4764677413 0.8015487129 C3 0.0995224000 2 N0_0 N -0.5844432347 0.3481511388 0.9474245202 N -0.5066723000 2 C9_0 C -0.5914773169 0.4935527518 0.8471105038 C3 -0.4854364000 2 C1_0 C -0.3677982687 0.5061566257 0.7608564388 C4 -0.1639421000 3 C10_0 C -0.5349454295 0.5360810057 0.7955981128 C3 -0.1193350000 2 C2_0 C -0.5497184838 0.2705570661 0.9995070615 C3 0.4659746000 2 H0_0 H -0.6525268635 0.3776988148 0.9528216424 H 0.3325750000 0 C0_0 C -0.6810533308 0.5530502545 0.8555683593 C2 0.5043514000 1 H1_0 H -0.3835105859 0.6051917334 0.7255778931 H 0.0677642000 0 H2_0 H -0.3454849492 0.3862643792 0.7367050119 H 0.0677642000 0 H3_0 H -0.3097813077 0.5551738790 0.7876545923 H 0.0677642000 0 H8_0 H -0.5578528785 0.6145098068 0.7565228692 H 0.1201610000 0 C3_0 C -0.6068160900 0.2411798189 1.0522020023 C3 -0.3694294000 2 C7_0 C -0.4586223308 0.2157953722 1.0049982467 C3 -0.1393062000 2 N2_0 N -0.7546111286 0.6044253820 0.8648909151 N -0.4826460000 1 N1_0 N -0.6975164718 0.3072171144 1.0560534224 N 0.6580224000 2 C4_0 C -0.5743148302 0.1513772312 1.1044574157 C3 -0.0094750000 2 C6_0 C -0.4274790475 0.1311984352 1.0574531579 C3 -0.1201610000 2 H7_0 H -0.4110357777 0.2360409372 0.9673765174 H 0.1201610000 0 O0_0 O -0.7321173237 0.3833378551 1.0095699422 O1 -0.3770620000 2 O1_0 O -0.7401634397 0.2928393928 1.1054685577 O1 -0.3770620000 2 C5_0 C -0.4855802164 0.0955254821 1.1071576475 C3 -0.1201610000 2 H4_0 H -0.6213582834 0.1291061651 1.1422629537 H 0.1201610000 0 H6_0 H -0.3569377508 0.0904138506 1.0595169955 H 0.1201610000 0 H5_0 H -0.4603177032 0.0259007120 1.1474933400 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2289 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 11.3519597556 _cell_length_b 10.3005360623 _cell_length_c 10.5696582147 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5572894516 0.6719649452 0.2335374114 S2 -0.0456008000 3 C8_0 C 0.4995380492 0.6216048307 0.3765504024 C3 0.4517458000 2 C11_0 C 0.4197519881 0.6825054159 0.1626312010 C3 0.0995224000 2 N0_0 N 0.5626093237 0.6082286551 0.4863617742 N -0.5066723000 2 C9_0 C 0.3767554377 0.6112053077 0.3680783085 C3 -0.4854364000 2 C1_0 C 0.4092008091 0.7290632967 0.0295697662 C4 -0.1639421000 3 C10_0 C 0.3333021057 0.6463732889 0.2457078182 C3 -0.1193350000 2 C2_0 C 0.6823688615 0.5975388512 0.5026120612 C3 0.4659746000 2 H0_0 H 0.5197738262 0.6269224853 0.5708697779 H 0.3325750000 0 C0_0 C 0.3042954831 0.5746839754 0.4705352143 C2 0.5043514000 1 H1_0 H 0.4876910730 0.7071634808 -0.0273627530 H 0.0677642000 0 H2_0 H 0.3948703577 0.8347164400 0.0270250884 H 0.0677642000 0 H3_0 H 0.3328629372 0.6843721820 -0.0164906120 H 0.0677642000 0 H8_0 H 0.2403286320 0.6444823137 0.2213333968 H 0.1201610000 0 C3_0 C 0.7352951926 0.6303481005 0.6211594844 C3 -0.3694294000 2 C7_0 C 0.7578293555 0.5518076622 0.4061085376 C3 -0.1393062000 2 N2_0 N 0.2434664501 0.5466068784 0.5558968070 N -0.4826460000 1 N1_0 N 0.6671971423 0.6762695493 0.7266955631 N 0.6580224000 2 C4_0 C 0.8575743127 0.6204501165 0.6386543223 C3 -0.0094750000 2 C6_0 C 0.8779374147 0.5406427321 0.4259488798 C3 -0.1201610000 2 H7_0 H 0.7209188497 0.5202145785 0.3161066043 H 0.1201610000 0 O0_0 O 0.5556429737 0.6708530491 0.7215219206 O1 -0.3770620000 2 O1_0 O 0.7187893579 0.7189310422 0.8216680477 O1 -0.3770620000 2 C5_0 C 0.9292890053 0.5759498707 0.5420949807 C3 -0.1201610000 2 H4_0 H 0.8936758580 0.6496345136 0.7296613310 H 0.1201610000 0 H6_0 H 0.9325454715 0.5025164967 0.3496444512 H 0.1201610000 0 H5_0 H 1.0241358383 0.5681484040 0.5564733413 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2290 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 8.2861354963 _cell_length_b 21.1321420784 _cell_length_c 6.9583391122 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7301705305 0.1672288928 0.3335500123 S2 -0.0456008000 3 C8_0 C 0.9198309098 0.1987144687 0.3004219803 C3 0.4517458000 2 C11_0 C 0.8052952333 0.0948397792 0.4096342445 C3 0.0995224000 2 N0_0 N 0.9569445785 0.2580212361 0.2350069123 N -0.5066723000 2 C9_0 C 1.0381400415 0.1540616787 0.3506395617 C3 -0.4854364000 2 C1_0 C 0.6906964925 0.0422704746 0.4543718515 C4 -0.1639421000 3 C10_0 C 0.9704401827 0.0953382659 0.4121644262 C3 -0.1193350000 2 C2_0 C 0.8630823302 0.3083448686 0.1842975913 C3 0.4659746000 2 H0_0 H 1.0786470585 0.2691575026 0.2248779938 H 0.3325750000 0 C0_0 C 1.2042328180 0.1677418505 0.3409165804 C2 0.5043514000 1 H1_0 H 0.5720367605 0.0603533604 0.4982855464 H 0.0677642000 0 H2_0 H 0.7370010516 0.0129228008 0.5723700621 H 0.0677642000 0 H3_0 H 0.6714595305 0.0118865481 0.3278356781 H 0.0677642000 0 H8_0 H 1.0440871629 0.0553910436 0.4568670081 H 0.1201610000 0 C3_0 C 0.9372736882 0.3671599858 0.1299635931 C3 -0.3694294000 2 C7_0 C 0.6923523606 0.3065671659 0.1830070964 C3 -0.1393062000 2 N2_0 N 1.3412404234 0.1810944738 0.3311680154 N -0.4826460000 1 N1_0 N 1.1083427504 0.3749779161 0.1174169253 N 0.6580224000 2 C4_0 C 0.8423564616 0.4202466716 0.0841564068 C3 -0.0094750000 2 C6_0 C 0.6013320930 0.3592530920 0.1368766152 C3 -0.1201610000 2 H7_0 H 0.6287824152 0.2632456782 0.2203093958 H 0.1201610000 0 O0_0 O 1.2001212245 0.3286939847 0.1585742289 O1 -0.3770620000 2 O1_0 O 1.1660585105 0.4267825449 0.0648384522 O1 -0.3770620000 2 C5_0 C 0.6761237006 0.4169121442 0.0886553912 C3 -0.1201610000 2 H4_0 H 0.9030569989 0.4639905902 0.0456601372 H 0.1201610000 0 H6_0 H 0.4700552333 0.3555335879 0.1390195546 H 0.1201610000 0 H5_0 H 0.6042571867 0.4584130770 0.0526338283 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2291 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 17.4161073132 _cell_length_b 32.3902968484 _cell_length_c 8.6739877398 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0018775308 -0.0589900214 -0.5555266429 S2 -0.0456008000 3 C8_0 C -0.0054054121 -0.0745762031 -0.7460788187 C3 0.4517458000 2 C11_0 C 0.0662790838 -0.0960705435 -0.5073405424 C3 0.0995224000 2 N0_0 N -0.0440749109 -0.0557818099 -0.8644536743 N -0.5066723000 2 C9_0 C 0.0435548698 -0.1084501270 -0.7688379518 C3 -0.4854364000 2 C1_0 C 0.0960940712 -0.0990444684 -0.3470355442 C4 -0.1639421000 3 C10_0 C 0.0846511808 -0.1197728752 -0.6326196462 C3 -0.1193350000 2 C2_0 C -0.0973584313 -0.0247137697 -0.8659538891 C3 0.4659746000 2 H0_0 H -0.0304402966 -0.0651458804 -0.9753541504 H 0.3325750000 0 C0_0 C 0.0481223152 -0.1295344460 -0.9103989357 C2 0.5043514000 1 H1_0 H 0.1100060099 -0.0684764432 -0.3000785511 H 0.0677642000 0 H2_0 H 0.1484914723 -0.1177818558 -0.3467546784 H 0.0677642000 0 H3_0 H 0.0547093081 -0.1136003098 -0.2684486155 H 0.0677642000 0 H8_0 H 0.1263571944 -0.1448106689 -0.6286376124 H 0.1201610000 0 C3_0 C -0.1227526238 -0.0073050211 -1.0094816747 C3 -0.3694294000 2 C7_0 C -0.1298971568 -0.0081876999 -0.7299444712 C3 -0.1393062000 2 N2_0 N 0.0486890496 -0.1476322631 -1.0274075061 N -0.4826460000 1 N1_0 N -0.0968736404 -0.0222130447 -1.1563903589 N 0.6580224000 2 C4_0 C -0.1755254262 0.0256395369 -1.0116024179 C3 -0.0094750000 2 C6_0 C -0.1817678768 0.0241099997 -0.7349461846 C3 -0.1201610000 2 H7_0 H -0.1153603467 -0.0214326902 -0.6184977262 H 0.1201610000 0 O0_0 O -0.0490267133 -0.0519069037 -1.1612902954 O1 -0.3770620000 2 O1_0 O -0.1217049514 -0.0061138211 -1.2769520886 O1 -0.3770620000 2 C5_0 C -0.2043948876 0.0415876462 -0.8759766093 C3 -0.1201610000 2 H4_0 H -0.1930863030 0.0378505614 -1.1229415189 H 0.1201610000 0 H6_0 H -0.2051616061 0.0359099253 -0.6270009622 H 0.1201610000 0 H5_0 H -0.2447252994 0.0672164234 -0.8782876746 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2292 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 19.1212974147 _cell_length_b 33.9874893619 _cell_length_c 7.5055618905 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3072177459 0.2946440812 -0.7723424164 S2 -0.0456008000 3 C8_0 C -0.3349408166 0.3314452067 -0.6306403194 C3 0.4517458000 2 C11_0 C -0.2715200761 0.3276818226 -0.9239262138 C3 0.0995224000 2 N0_0 N -0.3692380738 0.3272477743 -0.4716566722 N -0.5066723000 2 C9_0 C -0.3161567018 0.3683352921 -0.6998725140 C3 -0.4854364000 2 C1_0 C -0.2358004165 0.3127480663 -1.0870609722 C4 -0.1639421000 3 C10_0 C -0.2803202420 0.3655608990 -0.8665565622 C3 -0.1193350000 2 C2_0 C -0.3908096960 0.2945224159 -0.3802577740 C3 0.4659746000 2 H0_0 H -0.3798895911 0.3527904621 -0.4007849956 H 0.3325750000 0 C0_0 C -0.3309385322 0.4032339401 -0.6058471056 C2 0.5043514000 1 H1_0 H -0.2696899196 0.2932120288 -1.1657755794 H 0.0677642000 0 H2_0 H -0.1885466094 0.2959778812 -1.0525581167 H 0.0677642000 0 H3_0 H -0.2201019018 0.3376058446 -1.1713390606 H 0.0677642000 0 H8_0 H -0.2614454574 0.3907009839 -0.9421531390 H 0.1201610000 0 C3_0 C -0.4206796660 0.2984771903 -0.2056735106 C3 -0.3694294000 2 C7_0 C -0.3851489938 0.2559583442 -0.4493564093 C3 -0.1393062000 2 N2_0 N -0.3436896582 0.4315656594 -0.5228031230 N -0.4826460000 1 N1_0 N -0.4309589518 0.3358676338 -0.1205410890 N 0.6580224000 2 C4_0 C -0.4422376090 0.2651858231 -0.1098462614 C3 -0.0094750000 2 C6_0 C -0.4074824328 0.2235542955 -0.3533451216 C3 -0.1201610000 2 H7_0 H -0.3651412243 0.2509168563 -0.5829273363 H 0.1201610000 0 O0_0 O -0.4154090861 0.3671186899 -0.2039875927 O1 -0.3770620000 2 O1_0 O -0.4555401078 0.3369875625 0.0329663939 O1 -0.3770620000 2 C5_0 C -0.4363912164 0.2280408690 -0.1826374162 C3 -0.1201610000 2 H4_0 H -0.4639886268 0.2696421840 0.0222604481 H 0.1201610000 0 H6_0 H -0.4029991011 0.1945498901 -0.4143389473 H 0.1201610000 0 H5_0 H -0.4541760514 0.2027487426 -0.1067473693 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2293 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 28.6967884542 _cell_length_b 43.9434615119 _cell_length_c 3.8432988847 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0966392597 0.3034935777 -1.3512960495 S2 -0.0456008000 3 C8_0 C -0.1549108352 0.3129087406 -1.3089255754 C3 0.4517458000 2 C11_0 C -0.1052109364 0.2671350072 -1.1870475683 C3 0.0995224000 2 N0_0 N -0.1752412455 0.3395145132 -1.4193676190 N -0.5066723000 2 C9_0 C -0.1797631305 0.2882865476 -1.1697669556 C3 -0.4854364000 2 C1_0 C -0.0646756192 0.2462929753 -1.1375582519 C4 -0.1639421000 3 C10_0 C -0.1509742123 0.2623749052 -1.1039311653 C3 -0.1193350000 2 C2_0 C -0.1553446762 0.3672364326 -1.4946027586 C3 0.4659746000 2 H0_0 H -0.2104267390 0.3390782688 -1.4782722751 H 0.3325750000 0 C0_0 C -0.2276900303 0.2897466884 -1.0896389299 C2 0.5043514000 1 H1_0 H -0.0765235890 0.2249101195 -1.0198427975 H 0.0677642000 0 H2_0 H -0.0381275963 0.2564674712 -0.9667410323 H 0.0677642000 0 H3_0 H -0.0474107415 0.2405704136 -1.3844932726 H 0.0677642000 0 H8_0 H -0.1647300358 0.2413082708 -0.9957409894 H 0.1201610000 0 C3_0 C -0.1817745574 0.3906502688 -1.6633454598 C3 -0.3694294000 2 C7_0 C -0.1088531413 0.3743502141 -1.4068592863 C3 -0.1393062000 2 N2_0 N -0.2671293987 0.2913631200 -1.0140782044 N -0.4826460000 1 N1_0 N -0.2292219992 0.3864090981 -1.7696276849 N 0.6580224000 2 C4_0 C -0.1614705992 0.4189919273 -1.7401304313 C3 -0.0094750000 2 C6_0 C -0.0897864180 0.4025181998 -1.4817826816 C3 -0.1201610000 2 H7_0 H -0.0874750169 0.3580302815 -1.2658846541 H 0.1201610000 0 O0_0 O -0.2501083627 0.3621043774 -1.6864518281 O1 -0.3770620000 2 O1_0 O -0.2488643631 0.4064475688 -1.9460492705 O1 -0.3770620000 2 C5_0 C -0.1157839335 0.4250596243 -1.6525936808 C3 -0.1201610000 2 H4_0 H -0.1832664041 0.4355678427 -1.8728528336 H 0.1201610000 0 H6_0 H -0.0542462583 0.4072078880 -1.3997674063 H 0.1201610000 0 H5_0 H -0.0997655074 0.4468721791 -1.7139311817 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2294 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3982171317 _cell_length_b 21.1339440481 _cell_length_c 6.7606155769 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.5356322344 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4557916758 0.8966641656 -0.8160724066 S2 -0.0456008000 3 C8_0 C -0.2742274552 0.8823807929 -0.7320444430 C3 0.4517458000 2 C11_0 C -0.5146019597 0.8180095164 -0.7900131244 C3 0.0995224000 2 N0_0 N -0.1517358892 0.9253068972 -0.7280109099 N -0.5066723000 2 C9_0 C -0.2619242330 0.8182423993 -0.6834108755 C3 -0.4854364000 2 C1_0 C -0.6742598505 0.7973119725 -0.8378429280 C4 -0.1639421000 3 C10_0 C -0.3985431637 0.7823615991 -0.7201572889 C3 -0.1193350000 2 C2_0 C -0.1530650639 0.9900819342 -0.7302701963 C3 0.4659746000 2 H0_0 H -0.0365008834 0.9076914126 -0.7302247669 H 0.3325750000 0 C0_0 C -0.1295025319 0.7918959904 -0.6066363555 C2 0.5043514000 1 H1_0 H -0.7149850376 0.8259968512 -0.9557167051 H 0.0677642000 0 H2_0 H -0.7689214617 0.8000925458 -0.7072761803 H 0.0677642000 0 H3_0 H -0.6667235566 0.7479845608 -0.8888036616 H 0.0677642000 0 H8_0 H -0.4088880212 0.7316854994 -0.6933098887 H 0.1201610000 0 C3_0 C -0.0050914400 1.0251177873 -0.7470066564 C3 -0.3694294000 2 C7_0 C -0.2968045866 1.0257816024 -0.7133931506 C3 -0.1393062000 2 N2_0 N -0.0214931279 0.7695785011 -0.5396898997 N -0.4826460000 1 N1_0 N 0.1495659307 0.9950307899 -0.7592117324 N 0.6580224000 2 C4_0 C -0.0056080798 1.0916048165 -0.7512797930 C3 -0.0094750000 2 C6_0 C -0.2940201578 1.0912152919 -0.7156052877 C3 -0.1201610000 2 H7_0 H -0.4126727414 1.0017894411 -0.6944394074 H 0.1201610000 0 O0_0 O 0.1568992338 0.9351684500 -0.7560779756 O1 -0.3770620000 2 O1_0 O 0.2733623341 1.0282709711 -0.7726844177 O1 -0.3770620000 2 C5_0 C -0.1481243324 1.1248831597 -0.7367181652 C3 -0.1201610000 2 H4_0 H 0.1096173636 1.1158987693 -0.7654029326 H 0.1201610000 0 H6_0 H -0.4086234249 1.1164155888 -0.6992356602 H 0.1201610000 0 H5_0 H -0.1444928152 1.1763253863 -0.7400605274 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2295 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.4281942247 _cell_length_b 21.7732640369 _cell_length_c 8.7555172892 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.4110770908 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2872105214 0.8819244494 0.8804235267 S2 -0.0456008000 3 C8_0 C 0.0584828258 0.9011231173 0.6897228237 C3 0.4517458000 2 C11_0 C 0.2916367348 0.8083650106 0.8049702557 C3 0.0995224000 2 N0_0 N -0.0459511925 0.9559771096 0.6519455437 N -0.5066723000 2 C9_0 C -0.0126559689 0.8513036538 0.5714484414 C3 -0.4854364000 2 C1_0 C 0.4636084861 0.7647382768 0.9169207771 C4 -0.1639421000 3 C10_0 C 0.1227797357 0.7993061086 0.6391538763 C3 -0.1193350000 2 C2_0 C -0.0076108045 1.0088516137 0.7483652419 C3 0.4659746000 2 H0_0 H -0.1837168655 0.9592821042 0.5308970822 H 0.3325750000 0 C0_0 C -0.1974896255 0.8538145049 0.4055371940 C2 0.5043514000 1 H1_0 H 0.4412618885 0.7432346451 1.0199557171 H 0.0677642000 0 H2_0 H 0.6158588780 0.7877939549 0.9851071945 H 0.0677642000 0 H3_0 H 0.4701614456 0.7279109137 0.8343652464 H 0.0677642000 0 H8_0 H 0.0952764727 0.7568980466 0.5646782958 H 0.1201610000 0 C3_0 C -0.1519050011 1.0592328410 0.6781858907 C3 -0.3694294000 2 C7_0 C 0.1683871171 1.0169620185 0.9191425451 C3 -0.1393062000 2 N2_0 N -0.3526813591 0.8565901549 0.2684936261 N -0.4826460000 1 N1_0 N -0.3342957567 1.0582702879 0.5049765349 N 0.6580224000 2 C4_0 C -0.1198028917 1.1128132269 0.7783292535 C3 -0.0094750000 2 C6_0 C 0.1971388505 1.0700493315 1.0155722102 C3 -0.1201610000 2 H7_0 H 0.2841611979 0.9807212151 0.9793249027 H 0.1201610000 0 O0_0 O -0.3713382710 1.0111981716 0.4074520866 O1 -0.3770620000 2 O1_0 O -0.4530257792 1.1035715997 0.4521126696 O1 -0.3770620000 2 C5_0 C 0.0525559608 1.1184024092 0.9458631006 C3 -0.1201610000 2 H4_0 H -0.2365045568 1.1488390417 0.7189231192 H 0.1201610000 0 H6_0 H 0.3329178090 1.0736435316 1.1482880455 H 0.1201610000 0 H5_0 H 0.0761267660 1.1596839176 1.0241079623 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2296 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.1714976364 _cell_length_b 8.0617574051 _cell_length_c 14.7980026822 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.5012849894 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7322596379 0.6874077440 -0.5518593730 S2 -0.0456008000 3 C8_0 C -0.6404512287 0.7985853754 -0.6212009288 C3 0.4517458000 2 C11_0 C -0.8752400713 0.6953770938 -0.6304848682 C3 0.0995224000 2 N0_0 N -0.5111360791 0.8477363380 -0.6022099543 N -0.5066723000 2 C9_0 C -0.7195336574 0.8394294180 -0.7031255296 C3 -0.4854364000 2 C1_0 C -1.0003677609 0.6158018024 -0.6100898537 C4 -0.1639421000 3 C10_0 C -0.8519393610 0.7790760626 -0.7070282835 C3 -0.1193350000 2 C2_0 C -0.4159923409 0.8190737490 -0.5298136744 C3 0.4659746000 2 H0_0 H -0.4732627042 0.9167536478 -0.6520761755 H 0.3325750000 0 C0_0 C -0.6718017179 0.9316030653 -0.7728090568 C2 0.5043514000 1 H1_0 H -1.0793560630 0.6366987291 -0.6668258698 H 0.0677642000 0 H2_0 H -1.0344338425 0.6674476062 -0.5484557033 H 0.0677642000 0 H3_0 H -0.9888161122 0.4811835511 -0.5999869392 H 0.0677642000 0 H8_0 H -0.9261014539 0.7962729437 -0.7660999393 H 0.1201610000 0 C3_0 C -0.2848323645 0.8854072645 -0.5298053672 C3 -0.3694294000 2 C7_0 C -0.4392456281 0.7264279543 -0.4524576778 C3 -0.1393062000 2 N2_0 N -0.6315729503 1.0098493994 -0.8300869699 N -0.4826460000 1 N1_0 N -0.2455701861 0.9741501573 -0.6059539035 N 0.6580224000 2 C4_0 C -0.1869617348 0.8626822972 -0.4544455061 C3 -0.0094750000 2 C6_0 C -0.3411111458 0.7036362955 -0.3794779516 C3 -0.1201610000 2 H7_0 H -0.5351126023 0.6688568552 -0.4488569658 H 0.1201610000 0 O0_0 O -0.3313777249 1.0053211358 -0.6740237855 O1 -0.3770620000 2 O1_0 O -0.1278854072 1.0187637738 -0.6044516677 O1 -0.3770620000 2 C5_0 C -0.2146757907 0.7737715727 -0.3795140974 C3 -0.1201610000 2 H4_0 H -0.0901654867 0.9187444377 -0.4565511188 H 0.1201610000 0 H6_0 H -0.3633732740 0.6308440812 -0.3213153880 H 0.1201610000 0 H5_0 H -0.1391798533 0.7583598923 -0.3208522820 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2297 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9165934987 _cell_length_b 13.7218866082 _cell_length_c 23.4564086646 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4353072352 1.0446152594 0.4721648416 S2 -0.0456008000 3 C8_0 C 0.3812513517 0.9587368118 0.4189300228 C3 0.4517458000 2 C11_0 C 0.2508588224 0.9709356700 0.5241166999 C3 0.0995224000 2 N0_0 N 0.4770486570 0.9655202280 0.3629889899 N -0.5066723000 2 C9_0 C 0.2191428741 0.8758687201 0.4414570466 C3 -0.4854364000 2 C1_0 C 0.2178565963 1.0055002979 0.5841042741 C4 -0.1639421000 3 C10_0 C 0.1491820348 0.8842454839 0.5010478079 C3 -0.1193350000 2 C2_0 C 0.6421613611 1.0367178312 0.3325464306 C3 0.4659746000 2 H0_0 H 0.4234728002 0.9058116004 0.3371605302 H 0.3325750000 0 C0_0 C 0.1306328627 0.7947361791 0.4076861179 C2 0.5043514000 1 H1_0 H 0.0699069236 1.0734263113 0.5873486352 H 0.0677642000 0 H2_0 H 0.4667374574 1.0188688481 0.6042344701 H 0.0677642000 0 H3_0 H 0.0866100093 0.9495500497 0.6092934766 H 0.0677642000 0 H8_0 H 0.0246161502 0.8276365956 0.5259138554 H 0.1201610000 0 C3_0 C 0.7214190379 1.0213089124 0.2734830345 C3 -0.3694294000 2 C7_0 C 0.7423496020 1.1268842700 0.3562203166 C3 -0.1393062000 2 N2_0 N 0.0547043476 0.7277344063 0.3794188843 N -0.4826460000 1 N1_0 N 0.6342703154 0.9332227075 0.2440587385 N 0.6580224000 2 C4_0 C 0.8879725560 1.0936107253 0.2414374302 C3 -0.0094750000 2 C6_0 C 0.9073175625 1.1969816662 0.3238556400 C3 -0.1201610000 2 H7_0 H 0.6869389566 1.1424299134 0.4006960673 H 0.1201610000 0 O0_0 O 0.4660420993 0.8677745668 0.2700264309 O1 -0.3770620000 2 O1_0 O 0.7249330116 0.9219648194 0.1936103650 O1 -0.3770620000 2 C5_0 C 0.9812332684 1.1809200519 0.2660765633 C3 -0.1201610000 2 H4_0 H 0.9379365520 1.0799968690 0.1965711351 H 0.1201610000 0 H6_0 H 0.9788004934 1.2662075076 0.3432622688 H 0.1201610000 0 H5_0 H 1.1103295645 1.2360932092 0.2407748220 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2298 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 8.1969090641 _cell_length_b 9.7604461882 _cell_length_c 8.3684009920 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.9927866842 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3543281772 0.8396062526 0.1617160675 S2 -0.0456008000 3 C8_0 C -0.1744216030 0.8070309345 0.2138216664 C3 0.4517458000 2 C11_0 C -0.2840911491 1.0058599537 0.0922747264 C3 0.0995224000 2 N0_0 N -0.1396861699 0.6887359700 0.2829534627 N -0.5066723000 2 C9_0 C -0.0627289672 0.9226389460 0.1762478515 C3 -0.4854364000 2 C1_0 C -0.3921999826 1.0967661358 0.0299064189 C4 -0.1639421000 3 C10_0 C -0.1277297525 1.0339915761 0.1079656971 C3 -0.1193350000 2 C2_0 C -0.2207738341 0.5626378588 0.3137303857 C3 0.4659746000 2 H0_0 H -0.0279302707 0.6889388841 0.3113576313 H 0.3325750000 0 C0_0 C 0.0976117275 0.9248734108 0.2001068235 C2 0.5043514000 1 H1_0 H -0.4033777839 1.0546307261 -0.0868975610 H 0.0677642000 0 H2_0 H -0.3283719912 1.1975032283 -0.0046960863 H 0.0677642000 0 H3_0 H -0.5287684364 1.1097597268 0.1298335169 H 0.0677642000 0 H8_0 H -0.0602442065 1.1324343721 0.0740799412 H 0.1201610000 0 C3_0 C -0.1368412190 0.4472421062 0.3553800271 C3 -0.3694294000 2 C7_0 C -0.3868803823 0.5382222273 0.3051523527 C3 -0.1393062000 2 N2_0 N 0.2316294246 0.9237093225 0.2190183781 N -0.4826460000 1 N1_0 N 0.0319362992 0.4569029772 0.3683351811 N 0.6580224000 2 C4_0 C -0.2172493519 0.3173243475 0.3849050239 C3 -0.0094750000 2 C6_0 C -0.4648414872 0.4095188289 0.3356086188 C3 -0.1201610000 2 H7_0 H -0.4585690936 0.6224040015 0.2779067178 H 0.1201610000 0 O0_0 O 0.0992063726 0.5739416007 0.3673776548 O1 -0.3770620000 2 O1_0 O 0.1089726369 0.3500160139 0.3813912249 O1 -0.3770620000 2 C5_0 C -0.3797163719 0.2979186992 0.3749042185 C3 -0.1201610000 2 H4_0 H -0.1493346360 0.2338436924 0.4188966911 H 0.1201610000 0 H6_0 H -0.5955023548 0.3962937301 0.3320170624 H 0.1201610000 0 H5_0 H -0.4410903475 0.1968707193 0.3987204514 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2299 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.0053571376 _cell_length_b 39.5761941426 _cell_length_c 8.2253867299 _cell_angle_alpha 90.0000000000 _cell_angle_beta 67.9570339269 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2047747613 0.0862255605 0.2609156517 S2 -0.0456008000 3 C8_0 C -1.2062928465 0.0990407083 0.0605096660 C3 0.4517458000 2 C11_0 C -0.9973021567 0.0480163285 0.1772871283 C3 0.0995224000 2 N0_0 N -1.3451725290 0.1284973157 0.0247051902 N -0.5066723000 2 C9_0 C -1.0420248299 0.0744890984 -0.0680579662 C3 -0.4854364000 2 C1_0 C -0.9341604303 0.0224237733 0.2957909599 C4 -0.1639421000 3 C10_0 C -0.9253747284 0.0457532521 0.0013420179 C3 -0.1193350000 2 C2_0 C -1.5274967937 0.1546618346 0.1303930296 C3 0.4659746000 2 H0_0 H -1.3282765895 0.1318970606 -0.1033034419 H 0.3325750000 0 C0_0 C -1.0212868727 0.0772650124 -0.2422120275 C2 0.5043514000 1 H1_0 H -1.1874275038 0.0102200022 0.3798623086 H 0.0677642000 0 H2_0 H -0.8165047783 0.0339099295 0.3834579320 H 0.0677642000 0 H3_0 H -0.7535201639 0.0025740806 0.2178611583 H 0.0677642000 0 H8_0 H -0.7940670465 0.0240770694 -0.0782329930 H 0.1201610000 0 C3_0 C -1.6597631755 0.1821417818 0.0573712767 C3 -0.3694294000 2 C7_0 C -1.5941973327 0.1564521791 0.3113736450 C3 -0.1393062000 2 N2_0 N -1.0150960778 0.0793628680 -0.3854039416 N -0.4826460000 1 N1_0 N -1.6377273749 0.1822803950 -0.1208905114 N 0.6580224000 2 C4_0 C -1.8318571000 0.2099103207 0.1617001018 C3 -0.0094750000 2 C6_0 C -1.7680820261 0.1838715302 0.4121898639 C3 -0.1201610000 2 H7_0 H -1.5069646695 0.1361932933 0.3754338767 H 0.1201610000 0 O0_0 O -1.4742153733 0.1585077712 -0.2231983141 O1 -0.3770620000 2 O1_0 O -1.7859156016 0.2055148757 -0.1715854637 O1 -0.3770620000 2 C5_0 C -1.8853204280 0.2110129155 0.3374010132 C3 -0.1201610000 2 H4_0 H -1.9252250197 0.2301794777 0.1003223673 H 0.1201610000 0 H6_0 H -1.8091673699 0.1842429134 0.5508324893 H 0.1201610000 0 H5_0 H -2.0204602238 0.2326677076 0.4160305044 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2300 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 15.6382275942 _cell_length_b 18.5635051772 _cell_length_c 4.1933996694 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3237011768 0.8172129231 0.2568908176 S2 -0.0456008000 3 C8_0 C 0.3657767108 0.7449436296 0.0490175017 C3 0.4517458000 2 C11_0 C 0.4226965748 0.8589300669 0.2941181756 C3 0.0995224000 2 N0_0 N 0.3105708163 0.6929515232 -0.0653367099 N -0.5066723000 2 C9_0 C 0.4539778377 0.7532878181 0.0110137949 C3 -0.4854364000 2 C1_0 C 0.4314871665 0.9300862528 0.4560825470 C4 -0.1639421000 3 C10_0 C 0.4852993009 0.8179687605 0.1555299172 C3 -0.1193350000 2 C2_0 C 0.3236594250 0.6200576079 -0.0892025103 C3 0.4659746000 2 H0_0 H 0.2527214005 0.7085194695 -0.1618401216 H 0.3325750000 0 C0_0 C 0.5058842800 0.7066130730 -0.1710630093 C2 0.5043514000 1 H1_0 H 0.4995736001 0.9415070074 0.4922042653 H 0.0677642000 0 H2_0 H 0.3994464254 0.9312229978 0.6887953792 H 0.0677642000 0 H3_0 H 0.4041290520 0.9739924113 0.3124538554 H 0.0677642000 0 H8_0 H 0.5524051468 0.8333306559 0.1553923075 H 0.1201610000 0 C3_0 C 0.2667830633 0.5759507009 -0.2722361713 C3 -0.3694294000 2 C7_0 C 0.3917037923 0.5849246128 0.0691706658 C3 -0.1393062000 2 N2_0 N 0.5484392620 0.6683877641 -0.3260933570 N -0.4826460000 1 N1_0 N 0.1949549236 0.6051215916 -0.4384784017 N 0.6580224000 2 C4_0 C 0.2806306389 0.5013220072 -0.2999324527 C3 -0.0094750000 2 C6_0 C 0.4029076356 0.5112675158 0.0429063638 C3 -0.1201610000 2 H7_0 H 0.4343728766 0.6163701270 0.2200181256 H 0.1201610000 0 O0_0 O 0.1751341017 0.6708026590 -0.4008406941 O1 -0.3770620000 2 O1_0 O 0.1527635311 0.5653462131 -0.6205589955 O1 -0.3770620000 2 C5_0 C 0.3480632244 0.4687485466 -0.1451020522 C3 -0.1201610000 2 H4_0 H 0.2370972559 0.4706833682 -0.4496996291 H 0.1201610000 0 H6_0 H 0.4545907550 0.4852532254 0.1738544882 H 0.1201610000 0 H5_0 H 0.3591351145 0.4110282813 -0.1632730784 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2301 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 20.6375779399 _cell_length_b 8.0789527419 _cell_length_c 7.2214582779 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3217723472 0.0307803620 0.4630075981 S2 -0.0456008000 3 C8_0 C -0.3451991958 -0.1739571006 0.4789980917 C3 0.4517458000 2 C11_0 C -0.2429718344 -0.0120195749 0.5353550206 C3 0.0995224000 2 N0_0 N -0.4046682810 -0.2398678281 0.4376110714 N -0.5066723000 2 C9_0 C -0.2928143469 -0.2720314986 0.5368469912 C3 -0.4854364000 2 C1_0 C -0.1933448933 0.1211809160 0.5510734397 C4 -0.1639421000 3 C10_0 C -0.2355151919 -0.1774565488 0.5694460612 C3 -0.1193350000 2 C2_0 C -0.4646877088 -0.1700180880 0.4170011124 C3 0.4659746000 2 H0_0 H -0.4073044664 -0.3679765949 0.4299240315 H 0.3325750000 0 C0_0 C -0.2975390133 -0.4451838179 0.5542118514 C2 0.5043514000 1 H1_0 H -0.1809770155 0.1729618388 0.4148450726 H 0.0677642000 0 H2_0 H -0.1489032826 0.0687724495 0.6102765542 H 0.0677642000 0 H3_0 H -0.2103200322 0.2238005845 0.6377975156 H 0.0677642000 0 H8_0 H -0.1904050113 -0.2314653839 0.6185040423 H 0.1201610000 0 C3_0 C -0.5197188078 -0.2731709010 0.3778819976 C3 -0.3694294000 2 C7_0 C -0.4764699789 0.0016339570 0.4342361725 C3 -0.1393062000 2 N2_0 N -0.3028077844 -0.5891655905 0.5653607471 N -0.4826460000 1 N1_0 N -0.5144151884 -0.4484493948 0.3494804954 N 0.6580224000 2 C4_0 C -0.5822876574 -0.2053440826 0.3651492635 C3 -0.0094750000 2 C6_0 C -0.5384866344 0.0656959506 0.4232804520 C3 -0.1201610000 2 H7_0 H -0.4364718034 0.0860445773 0.4603993175 H 0.1201610000 0 O0_0 O -0.5638059261 -0.5296902246 0.3096752552 O1 -0.3770620000 2 O1_0 O -0.4595067905 -0.5184387611 0.3650760834 O1 -0.3770620000 2 C5_0 C -0.5921126657 -0.0377876705 0.3911322761 C3 -0.1201610000 2 H4_0 H -0.6221002857 -0.2882194852 0.3309230074 H 0.1201610000 0 H6_0 H -0.5451295338 0.1990983094 0.4358069906 H 0.1201610000 0 H5_0 H -0.6408351815 0.0135359511 0.3824463481 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2302 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 20.7903139865 _cell_length_b 3.8175943719 _cell_length_c 15.1175134399 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.1831107260 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8225316405 0.7578667955 -0.3705538366 S2 -0.0456008000 3 C8_0 C -0.8017751097 0.9056936279 -0.4728058883 C3 0.4517458000 2 C11_0 C -0.9041489528 0.7424502813 -0.4049226107 C3 0.0995224000 2 N0_0 N -0.7399267111 0.9487294162 -0.4973649682 N -0.5066723000 2 C9_0 C -0.8567064936 0.9436906319 -0.5312228383 C3 -0.4854364000 2 C1_0 C -0.9527426858 0.6378779862 -0.3419855058 C4 -0.1639421000 3 C10_0 C -0.9143225361 0.8442388689 -0.4916034808 C3 -0.1193350000 2 C2_0 C -0.6833721806 0.9702572085 -0.4443219528 C3 0.4659746000 2 H0_0 H -0.7318383637 0.9118826098 -0.5633065240 H 0.3325750000 0 C0_0 C -0.8543104053 1.0764953528 -0.6178549595 C2 0.5043514000 1 H1_0 H -0.9491634508 0.8014938398 -0.2820020357 H 0.0677642000 0 H2_0 H -0.9455214870 0.3666236716 -0.3195024572 H 0.0677642000 0 H3_0 H -1.0015981454 0.6631238688 -0.3740969907 H 0.0677642000 0 H8_0 H -0.9617139462 0.8511209528 -0.5270184269 H 0.1201610000 0 C3_0 C -0.6232211806 0.8722266999 -0.4774401065 C3 -0.3694294000 2 C7_0 C -0.6818642293 1.0861898073 -0.3556367287 C3 -0.1393062000 2 N2_0 N -0.8522939507 1.1948217209 -0.6891227841 N -0.4826460000 1 N1_0 N -0.6190214933 0.7527713586 -0.5668646789 N 0.6580224000 2 C4_0 C -0.5657865299 0.8817096402 -0.4224728019 C3 -0.0094750000 2 C6_0 C -0.6245006310 1.1036742205 -0.3030858041 C3 -0.1201610000 2 H7_0 H -0.7264030743 1.1729492291 -0.3288398841 H 0.1201610000 0 O0_0 O -0.6664674742 0.8032395265 -0.6229771064 O1 -0.3770620000 2 O1_0 O -0.5690739882 0.6027650558 -0.5875973046 O1 -0.3770620000 2 C5_0 C -0.5661451895 0.9982281944 -0.3360047045 C3 -0.1201610000 2 H4_0 H -0.5215601743 0.7952950396 -0.4498060443 H 0.1201610000 0 H6_0 H -0.6252358813 1.2012419426 -0.2355368982 H 0.1201610000 0 H5_0 H -0.5212200477 1.0121090128 -0.2944291064 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2303 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 10.4935740623 _cell_length_b 21.8247546668 _cell_length_c 7.6513425509 _cell_angle_alpha 90.0000000000 _cell_angle_beta 44.8171772197 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4857276185 -0.3148893407 1.0317472237 S2 -0.0456008000 3 C8_0 C -0.5535090056 -0.2959218794 1.3068467316 C3 0.4517458000 2 C11_0 C -0.5022309741 -0.3931057405 1.0871196820 C3 0.0995224000 2 N0_0 N -0.5752347235 -0.2383656967 1.3967080681 N -0.5066723000 2 C9_0 C -0.5893972159 -0.3494557855 1.4379629770 C3 -0.4854364000 2 C1_0 C -0.4630274559 -0.4382392598 0.9078579214 C4 -0.1639421000 3 C10_0 C -0.5584560616 -0.4039009734 1.3092777480 C3 -0.1193350000 2 C2_0 C -0.5515623421 -0.1812992212 1.3031490830 C3 0.4659746000 2 H0_0 H -0.6219872409 -0.2355383050 1.5699575512 H 0.3325750000 0 C0_0 C -0.6585682901 -0.3488958888 1.6767373164 C2 0.5043514000 1 H1_0 H -0.3479643075 -0.4244275236 0.7144126469 H 0.0677642000 0 H2_0 H -0.5799262422 -0.4429188847 0.9334035510 H 0.0677642000 0 H3_0 H -0.4325045096 -0.4830226504 0.9366530596 H 0.0677642000 0 H8_0 H -0.5796261235 -0.4495693190 1.3826183081 H 0.1201610000 0 C3_0 C -0.5934182997 -0.1278829475 1.4452129143 C3 -0.3694294000 2 C7_0 C -0.4868089725 -0.1713370947 1.0685989151 C3 -0.1393062000 2 N2_0 N -0.7212426096 -0.3485221092 1.8783556286 N -0.4826460000 1 N1_0 N -0.6600224550 -0.1309766187 1.6859403753 N 0.6580224000 2 C4_0 C -0.5712063464 -0.0690217893 1.3522835859 C3 -0.0094750000 2 C6_0 C -0.4626995908 -0.1129241182 0.9787929957 C3 -0.1201610000 2 H7_0 H -0.4535501185 -0.2098569265 0.9522234198 H 0.1201610000 0 O0_0 O -0.6909698574 -0.0822475081 1.7963460370 O1 -0.3770620000 2 O1_0 O -0.6862504334 -0.1826264640 1.7823077393 O1 -0.3770620000 2 C5_0 C -0.5045723097 -0.0611528565 1.1206639939 C3 -0.1201610000 2 H4_0 H -0.6101088052 -0.0299812325 1.4696417333 H 0.1201610000 0 H6_0 H -0.4108134191 -0.1084660458 0.7956454968 H 0.1201610000 0 H5_0 H -0.4865176510 -0.0150200469 1.0522533696 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2304 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.9042818278 _cell_length_b 10.7348328378 _cell_length_c 14.8295385612 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.2334810009 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7526322066 0.7335531805 -0.1406597434 S2 -0.0456008000 3 C8_0 C -0.6606695253 0.7013503519 -0.2545080897 C3 0.4517458000 2 C11_0 C -0.9366705746 0.8769555415 -0.1613624744 C3 0.0995224000 2 N0_0 N -0.5198081280 0.5941214499 -0.2926190217 N -0.5066723000 2 C9_0 C -0.7703902061 0.7999477731 -0.3068297828 C3 -0.4854364000 2 C1_0 C -1.0782782797 0.9574153517 -0.0844953854 C4 -0.1639421000 3 C10_0 C -0.9267383046 0.8985640698 -0.2525822892 C3 -0.1193350000 2 C2_0 C -0.3691394753 0.4931021713 -0.2564521945 C3 0.4659746000 2 H0_0 H -0.5290284128 0.5833237485 -0.3618745929 H 0.3325750000 0 C0_0 C -0.7299476689 0.7980434658 -0.4023494188 C2 0.5043514000 1 H1_0 H -0.8741801086 1.0032902910 -0.0506526327 H 0.0677642000 0 H2_0 H -1.2369262398 0.9036945448 -0.0329765970 H 0.0677642000 0 H3_0 H -1.2390324638 1.0310466854 -0.1095183732 H 0.0677642000 0 H8_0 H -1.0326809310 0.9817870231 -0.2811690376 H 0.1201610000 0 C3_0 C -0.2597310590 0.3891906547 -0.3131493331 C3 -0.3694294000 2 C7_0 C -0.3119363084 0.4844179209 -0.1640907258 C3 -0.1393062000 2 N2_0 N -0.6932422079 0.7941642646 -0.4817138052 N -0.4826460000 1 N1_0 N -0.3179844555 0.3824033367 -0.4066100944 N 0.6580224000 2 C4_0 C -0.0940998426 0.2862513305 -0.2776643346 C3 -0.0094750000 2 C6_0 C -0.1498250565 0.3822640202 -0.1307682479 C3 -0.1201610000 2 H7_0 H -0.3922566334 0.5591049472 -0.1171883506 H 0.1201610000 0 O0_0 O -0.4544797391 0.4744424743 -0.4434568712 O1 -0.3770620000 2 O1_0 O -0.2372314465 0.2859127043 -0.4505096140 O1 -0.3770620000 2 C5_0 C -0.0364476519 0.2825045126 -0.1875123400 C3 -0.1201610000 2 H4_0 H -0.0120545974 0.2113792508 -0.3243924565 H 0.1201610000 0 H6_0 H -0.1079450523 0.3797126822 -0.0593291111 H 0.1201610000 0 H5_0 H 0.0990117195 0.2049221817 -0.1599924131 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2305 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6143837770 _cell_length_b 23.1072666316 _cell_length_c 7.2355430408 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.8469196099 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8401559133 -0.0001667917 -0.7465677352 S2 -0.0456008000 3 C8_0 C -0.7289659903 0.0519632394 -0.9164603747 C3 0.4517458000 2 C11_0 C -0.8174270021 -0.0527323483 -0.9237592369 C3 0.0995224000 2 N0_0 N -0.6877251640 0.1067954956 -0.8657910893 N -0.5066723000 2 C9_0 C -0.6741190390 0.0284783942 -1.1044361286 C3 -0.4854364000 2 C1_0 C -0.8964373765 -0.1117103298 -0.8660676969 C4 -0.1639421000 3 C10_0 C -0.7231557531 -0.0313426223 -1.1063645661 C3 -0.1193350000 2 C2_0 C -0.8086437545 0.1446872533 -0.7405235558 C3 0.4659746000 2 H0_0 H -0.5515327509 0.1204517704 -0.9077794726 H 0.3325750000 0 C0_0 C -0.5892344953 0.0614949531 -1.2750809881 C2 0.5043514000 1 H1_0 H -0.8116106287 -0.1372080595 -0.7988545795 H 0.0677642000 0 H2_0 H -0.9007701092 -0.1354658182 -0.9953544211 H 0.0677642000 0 H3_0 H -1.0378169068 -0.1097856119 -0.7600068927 H 0.0677642000 0 H8_0 H -0.6874272444 -0.0567882611 -1.2403492420 H 0.1201610000 0 C3_0 C -0.7451135313 0.1963462416 -0.6745858021 C3 -0.3694294000 2 C7_0 C -1.0028308546 0.1356310042 -0.6777008425 C3 -0.1393062000 2 N2_0 N -0.5236858976 0.0886110044 -1.4179192971 N -0.4826460000 1 N1_0 N -0.5508212013 0.2091711397 -0.7195148397 N 0.6580224000 2 C4_0 C -0.8722322844 0.2371587656 -0.5615696759 C3 -0.0094750000 2 C6_0 C -1.1259744340 0.1760813580 -0.5648025123 C3 -0.1201610000 2 H7_0 H -1.0554262726 0.0962604036 -0.7231883148 H 0.1201610000 0 O0_0 O -0.5037863084 0.2525749030 -0.6450323838 O1 -0.3770620000 2 O1_0 O -0.4318650174 0.1757519941 -0.8318870743 O1 -0.3770620000 2 C5_0 C -1.0614699216 0.2276949005 -0.5071939234 C3 -0.1201610000 2 H4_0 H -0.8158207835 0.2763765169 -0.5200794186 H 0.1201610000 0 H6_0 H -1.2746790806 0.1674735434 -0.5224227136 H 0.1201610000 0 H5_0 H -1.1599748997 0.2594279847 -0.4207785836 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2306 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.9163737153 _cell_length_b 10.7121871674 _cell_length_c 14.8341991856 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.0178370734 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7700821538 0.6862085976 -0.1444314622 S2 -0.0456008000 3 C8_0 C -0.6497641478 0.6808509841 -0.2519687489 C3 0.4517458000 2 C11_0 C -0.8133672844 0.8476846109 -0.1465871861 C3 0.0995224000 2 N0_0 N -0.5638039149 0.5764983886 -0.2978171863 N -0.5066723000 2 C9_0 C -0.6522813896 0.8013438567 -0.2891355055 C3 -0.4854364000 2 C1_0 C -0.9029274346 0.9157670534 -0.0652538708 C4 -0.1639421000 3 C10_0 C -0.7444579763 0.8945596804 -0.2280331020 C3 -0.1193350000 2 C2_0 C -0.4715506615 0.4583759632 -0.2679192162 C3 0.4659746000 2 H0_0 H -0.5285880613 0.5886025150 -0.3652792570 H 0.3325750000 0 C0_0 C -0.5553802601 0.8256892879 -0.3754524687 C2 0.5043514000 1 H1_0 H -0.7538808756 0.8807088315 -0.0020934601 H 0.0677642000 0 H2_0 H -1.1767163916 0.9057441140 -0.0579451627 H 0.0677642000 0 H3_0 H -0.8448205398 1.0154974012 -0.0700880044 H 0.0677642000 0 H8_0 H -0.7505792102 0.9936611003 -0.2442254359 H 0.1201610000 0 C3_0 C -0.3477239413 0.3700605405 -0.3285720536 C3 -0.3694294000 2 C7_0 C -0.4864490450 0.4172776898 -0.1779878200 C3 -0.1393062000 2 N2_0 N -0.4700189208 0.8438051587 -0.4469234872 N -0.4826460000 1 N1_0 N -0.2899859431 0.4022505756 -0.4190535819 N 0.6580224000 2 C4_0 C -0.2627196493 0.2473871623 -0.2999274368 C3 -0.0094750000 2 C6_0 C -0.3973038271 0.2967966413 -0.1507234915 C3 -0.1201610000 2 H7_0 H -0.5645633794 0.4809212061 -0.1276185176 H 0.1201610000 0 O0_0 O -0.3850556380 0.5082597485 -0.4512837906 O1 -0.3770620000 2 O1_0 O -0.1437100425 0.3255320838 -0.4639549792 O1 -0.3770620000 2 C5_0 C -0.2899163680 0.2101682270 -0.2121755399 C3 -0.1201610000 2 H4_0 H -0.1726118974 0.1843237919 -0.3490649419 H 0.1201610000 0 H6_0 H -0.4118034925 0.2689206377 -0.0806270258 H 0.1201610000 0 H5_0 H -0.2242824105 0.1151547199 -0.1902845979 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2307 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.4505814978 _cell_length_b 9.2996585888 _cell_length_c 19.1909479606 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.4014004987 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1163512727 0.6263252890 -0.8061681495 S2 -0.0456008000 3 C8_0 C 0.1747739445 0.4633136798 -0.8237441513 C3 0.4517458000 2 C11_0 C 0.1445767722 0.6885860680 -0.8909328080 C3 0.0995224000 2 N0_0 N 0.1715503529 0.3454834094 -0.7806412785 N -0.5066723000 2 C9_0 C 0.2193007877 0.4611548128 -0.8923950511 C3 -0.4854364000 2 C1_0 C 0.1071549906 0.8321150175 -0.9114881171 C4 -0.1639421000 3 C10_0 C 0.1989813586 0.5890702238 -0.9302107664 C3 -0.1193350000 2 C2_0 C 0.1288380630 0.3288466139 -0.7137865564 C3 0.4659746000 2 H0_0 H 0.1880913537 0.2472626913 -0.8040329046 H 0.3325750000 0 C0_0 C 0.2806382958 0.3468891445 -0.9180862877 C2 0.5043514000 1 H1_0 H 0.0252070529 0.8360454355 -0.9046060177 H 0.0677642000 0 H2_0 H 0.1297780672 0.8523635151 -0.9667720699 H 0.0677642000 0 H3_0 H 0.1358612776 0.9187694941 -0.8797064804 H 0.0677642000 0 H8_0 H 0.2231789861 0.6044743650 -0.9851238198 H 0.1201610000 0 C3_0 C 0.0980378183 0.1897483976 -0.6881738545 C3 -0.3694294000 2 C7_0 C 0.1120699993 0.4457046153 -0.6674208088 C3 -0.1393062000 2 N2_0 N 0.3344895697 0.2532231294 -0.9370351973 N -0.4826460000 1 N1_0 N 0.1160503976 0.0607814680 -0.7284069255 N 0.6580224000 2 C4_0 C 0.0465747139 0.1744608466 -0.6218757008 C3 -0.0094750000 2 C6_0 C 0.0626235412 0.4280014138 -0.6019556613 C3 -0.1201610000 2 H7_0 H 0.1410309684 0.5512915309 -0.6825861249 H 0.1201610000 0 O0_0 O 0.1661827494 0.0689481663 -0.7873851189 O1 -0.3770620000 2 O1_0 O 0.0833218762 -0.0559884274 -0.7050333497 O1 -0.3770620000 2 C5_0 C 0.0268140627 0.2924944095 -0.5792285074 C3 -0.1201610000 2 H4_0 H 0.0231018487 0.0668983568 -0.6056704482 H 0.1201610000 0 H6_0 H 0.0529386510 0.5218720602 -0.5681149616 H 0.1201610000 0 H5_0 H -0.0153900159 0.2799333736 -0.5287143913 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2308 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.2249982339 _cell_length_b 15.7512976715 _cell_length_c 10.6411810317 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.4013414579 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0736208405 -0.1613884174 0.5628616508 S2 -0.0456008000 3 C8_0 C -0.8984382784 -0.1478059832 0.6077677030 C3 0.4517458000 2 C11_0 C -0.9234343305 -0.1859291608 0.3873699251 C3 0.0995224000 2 N0_0 N -0.9146179179 -0.1259931823 0.7378403850 N -0.5066723000 2 C9_0 C -0.7281748773 -0.1614156342 0.4883941033 C3 -0.4854364000 2 C1_0 C -0.9949397888 -0.2115029378 0.2874288485 C4 -0.1639421000 3 C10_0 C -0.7456360974 -0.1824196055 0.3646679525 C3 -0.1193350000 2 C2_0 C -1.0617254489 -0.1026409396 0.8625969326 C3 0.4659746000 2 H0_0 H -0.7930864235 -0.1196409946 0.7442922578 H 0.3325750000 0 C0_0 C -0.5602181474 -0.1550780730 0.4929590700 C2 0.5043514000 1 H1_0 H -1.0993907612 -0.1672874144 0.2901137118 H 0.0677642000 0 H2_0 H -1.0588653733 -0.2747613522 0.3139689344 H 0.0677642000 0 H3_0 H -0.8817335903 -0.2143027721 0.1793285664 H 0.0677642000 0 H8_0 H -0.6285060672 -0.1951538439 0.2623067153 H 0.1201610000 0 C3_0 C -1.0349480815 -0.0781273846 0.9817915347 C3 -0.3694294000 2 C7_0 C -1.2442525017 -0.1006780987 0.8827637581 C3 -0.1393062000 2 N2_0 N -0.4218061937 -0.1501655978 0.4989134827 N -0.4826460000 1 N1_0 N -0.8573526610 -0.0723765693 0.9749412275 N 0.6580224000 2 C4_0 C -1.1852430962 -0.0556470021 1.1117350918 C3 -0.0094750000 2 C6_0 C -1.3893712679 -0.0764863043 1.0105135816 C3 -0.1201610000 2 H7_0 H -1.2732098911 -0.1179421560 0.7962501100 H 0.1201610000 0 O0_0 O -0.8432242614 -0.0480072479 1.0810312014 O1 -0.3770620000 2 O1_0 O -0.7155867375 -0.0916036895 0.8602797336 O1 -0.3770620000 2 C5_0 C -1.3610443670 -0.0542181619 1.1268372218 C3 -0.1201610000 2 H4_0 H -1.1577534054 -0.0382950302 1.1989358409 H 0.1201610000 0 H6_0 H -1.5270852967 -0.0743833328 1.0197553168 H 0.1201610000 0 H5_0 H -1.4754341652 -0.0341294059 1.2265615275 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2309 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.7755760553 _cell_length_b 6.5743481868 _cell_length_c 16.5663273625 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.4349179383 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3296957090 0.9935941837 -0.6496696582 S2 -0.0456008000 3 C8_0 C 0.2904219241 0.9967776531 -0.5593538705 C3 0.4517458000 2 C11_0 C 0.3967708904 0.9820797262 -0.6022097603 C3 0.0995224000 2 N0_0 N 0.2307699677 1.0051072773 -0.5474481336 N -0.5066723000 2 C9_0 C 0.3287743644 0.9894456841 -0.4942628132 C3 -0.4854364000 2 C1_0 C 0.4527780900 0.9812012479 -0.6511800206 C4 -0.1639421000 3 C10_0 C 0.3890346543 0.9805000625 -0.5200167014 C3 -0.1193350000 2 C2_0 C 0.1848643633 1.0069856508 -0.5991309571 C3 0.4659746000 2 H0_0 H 0.2154778237 1.0071092667 -0.4877009452 H 0.3325750000 0 C0_0 C 0.3072949572 0.9916223022 -0.4137623634 C2 0.5043514000 1 H1_0 H 0.4494082776 0.8873856195 -0.7057424033 H 0.0677642000 0 H2_0 H 0.4883241984 0.9187576244 -0.6151853788 H 0.0677642000 0 H3_0 H 0.4653490745 1.1360764021 -0.6701462516 H 0.0677642000 0 H8_0 H 0.4251009400 0.9730545077 -0.4783428371 H 0.1201610000 0 C3_0 C 0.1256806427 1.0131627321 -0.5668713328 C3 -0.3694294000 2 C7_0 C 0.1922520152 1.0022490545 -0.6839527442 C3 -0.1393062000 2 N2_0 N 0.2865947161 0.9945665318 -0.3482449394 N -0.4826460000 1 N1_0 N 0.1122615619 1.0192726980 -0.4818629094 N 0.6580224000 2 C4_0 C 0.0775321655 1.0124887818 -0.6183767663 C3 -0.0094750000 2 C6_0 C 0.1444982524 1.0015917983 -0.7335645030 C3 -0.1201610000 2 H7_0 H 0.2358499052 0.9983446359 -0.7123924616 H 0.1201610000 0 O0_0 O 0.1540417132 1.0154291018 -0.4325407258 O1 -0.3770620000 2 O1_0 O 0.0601101723 1.0282334505 -0.4573857512 O1 -0.3770620000 2 C5_0 C 0.0867541986 1.0062248828 -0.7010919703 C3 -0.1201610000 2 H4_0 H 0.0336145103 1.0156956282 -0.5908418037 H 0.1201610000 0 H6_0 H 0.1519874809 0.9968246425 -0.7987716109 H 0.1201610000 0 H5_0 H 0.0496209761 1.0044793792 -0.7412317948 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2310 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2046265663 _cell_length_b 8.5928632625 _cell_length_c 9.8778312831 _cell_angle_alpha 113.3154012355 _cell_angle_beta 102.6460773941 _cell_angle_gamma 98.5541072200 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2215021346 0.7278511610 0.7374970764 S2 -0.0456008000 3 C8_0 C 0.1605717763 0.5030633695 0.6724190661 C3 0.4517458000 2 C11_0 C 0.3136842247 0.7121885318 0.5927235289 C3 0.0995224000 2 N0_0 N 0.0659534145 0.4280171984 0.7424615340 N -0.5066723000 2 C9_0 C 0.2134774318 0.4191820456 0.5434030110 C3 -0.4854364000 2 C1_0 C 0.3930933009 0.8728747761 0.5817909820 C4 -0.1639421000 3 C10_0 C 0.3008696944 0.5395530225 0.4992907071 C3 -0.1193350000 2 C2_0 C 0.1268458030 0.3483654271 0.8314073913 C3 0.4659746000 2 H0_0 H -0.0602888010 0.4328373619 0.7328338662 H 0.3325750000 0 C0_0 C 0.1797827685 0.2344373290 0.4641551122 C2 0.5043514000 1 H1_0 H 0.4939744392 0.9673662179 0.6896663395 H 0.0677642000 0 H2_0 H 0.2954171932 0.9400286946 0.5553191721 H 0.0677642000 0 H3_0 H 0.4518829172 0.8357212680 0.4880313345 H 0.0677642000 0 H8_0 H 0.3507248540 0.4985006504 0.4007661808 H 0.1201610000 0 C3_0 C 0.0193722344 0.2756953403 0.8992708867 C3 -0.3694294000 2 C7_0 C 0.2996108487 0.3357389314 0.8615046401 C3 -0.1393062000 2 N2_0 N 0.1529066041 0.0817399652 0.3992165830 N -0.4826460000 1 N1_0 N -0.1607654694 0.2687862907 0.8683856008 N 0.6580224000 2 C4_0 C 0.0870159603 0.2034476027 0.9974684422 C3 -0.0094750000 2 C6_0 C 0.3630426589 0.2618715940 0.9563963192 C3 -0.1201610000 2 H7_0 H 0.3843777064 0.3870655106 0.8095271610 H 0.1201610000 0 O0_0 O -0.2256192589 0.3444449021 0.7915933073 O1 -0.3770620000 2 O1_0 O -0.2513764086 0.1870094439 0.9178154482 O1 -0.3770620000 2 C5_0 C 0.2576681842 0.1971250293 1.0275597705 C3 -0.1201610000 2 H4_0 H 0.0002970652 0.1518690340 1.0476106238 H 0.1201610000 0 H6_0 H 0.4970312369 0.2542857862 0.9749330227 H 0.1201610000 0 H5_0 H 0.3080070309 0.1394647396 1.1028262140 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2311 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.2205205566 _cell_length_b 22.7809570167 _cell_length_c 7.5043947547 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.3734327852 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5863366755 -0.4009092210 -0.5036462826 S2 -0.0456008000 3 C8_0 C -0.3664590890 -0.4128344791 -0.4161243708 C3 0.4517458000 2 C11_0 C -0.5580547324 -0.3252349122 -0.5051305864 C3 0.0995224000 2 N0_0 N -0.2859728904 -0.4660473117 -0.3783224841 N -0.5066723000 2 C9_0 C -0.2755089996 -0.3590895061 -0.3861865688 C3 -0.4854364000 2 C1_0 C -0.7097505592 -0.2861327698 -0.5718936299 C4 -0.1639421000 3 C10_0 C -0.3863733473 -0.3099013368 -0.4397518026 C3 -0.1193350000 2 C2_0 C -0.3475087718 -0.5223731987 -0.4036588879 C3 0.4659746000 2 H0_0 H -0.1532767839 -0.4655701920 -0.3219591145 H 0.3325750000 0 C0_0 C -0.0998643611 -0.3547024334 -0.3021558384 C2 0.5043514000 1 H1_0 H -0.6564455684 -0.2412829514 -0.5839354723 H 0.0677642000 0 H2_0 H -0.8264826470 -0.2860919338 -0.4804827051 H 0.0677642000 0 H3_0 H -0.7644247077 -0.3005726102 -0.7024136344 H 0.0677642000 0 H8_0 H -0.3389632111 -0.2646499861 -0.4307507574 H 0.1201610000 0 C3_0 C -0.2305546003 -0.5709304530 -0.3538011620 C3 -0.3694294000 2 C7_0 C -0.5234986421 -0.5363028652 -0.4788610096 C3 -0.1393062000 2 N2_0 N 0.0434530624 -0.3504184025 -0.2264666825 N -0.4826460000 1 N1_0 N -0.0507706537 -0.5635246859 -0.2706583559 N 0.6580224000 2 C4_0 C -0.2893530965 -0.6290646354 -0.3827389349 C3 -0.0094750000 2 C6_0 C -0.5787348235 -0.5938756909 -0.5062208812 C3 -0.1201610000 2 H7_0 H -0.6197491304 -0.5016667950 -0.5178062624 H 0.1201610000 0 O0_0 O 0.0113814743 -0.5121793323 -0.2421128685 O1 -0.3770620000 2 O1_0 O 0.0403226925 -0.6078741700 -0.2262938162 O1 -0.3770620000 2 C5_0 C -0.4610907500 -0.6407624452 -0.4591466767 C3 -0.1201610000 2 H4_0 H -0.1948307670 -0.6639833870 -0.3423248202 H 0.1201610000 0 H6_0 H -0.7148176707 -0.6028447142 -0.5661555391 H 0.1201610000 0 H5_0 H -0.5049276177 -0.6858929546 -0.4827010312 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2312 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 21.6084736156 _cell_length_b 4.3826685757 _cell_length_c 12.8096592892 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.1204653079 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5078893001 0.7354826013 -0.1444386218 S2 -0.0456008000 3 C8_0 C 0.4511842681 0.9534481034 -0.2315653679 C3 0.4517458000 2 C11_0 C 0.5482270811 0.6499675159 -0.2425871272 C3 0.0995224000 2 N0_0 N 0.4060673858 1.0983647879 -0.1895690978 N -0.5066723000 2 C9_0 C 0.4638231239 0.9630390036 -0.3335776994 C3 -0.4854364000 2 C1_0 C 0.6063306828 0.4535949261 -0.2186100337 C4 -0.1639421000 3 C10_0 C 0.5187380896 0.7842190901 -0.3382299426 C3 -0.1193350000 2 C2_0 C 0.3439306930 1.1725846014 -0.2378666780 C3 0.4659746000 2 H0_0 H 0.4192327788 1.1776367020 -0.1113444549 H 0.3325750000 0 C0_0 C 0.4313084739 1.1488240943 -0.4194742910 C2 0.5043514000 1 H1_0 H 0.6192252003 0.4018326095 -0.2943600929 H 0.0677642000 0 H2_0 H 0.5981633958 0.2383008351 -0.1802460236 H 0.0677642000 0 H3_0 H 0.6467224631 0.5676714228 -0.1635359589 H 0.0677642000 0 H8_0 H 0.5359505979 0.7571581817 -0.4106732978 H 0.1201610000 0 C3_0 C 0.3086751375 1.3743773337 -0.1859199811 C3 -0.3694294000 2 C7_0 C 0.3112285990 1.0479402708 -0.3377346396 C3 -0.1393062000 2 N2_0 N 0.4056202219 1.3055371024 -0.4910993718 N -0.4826460000 1 N1_0 N 0.3360995056 1.5110090372 -0.0832027161 N 0.6580224000 2 C4_0 C 0.2451355885 1.4509995566 -0.2349683958 C3 -0.0094750000 2 C6_0 C 0.2483716176 1.1237089486 -0.3840085645 C3 -0.1201610000 2 H7_0 H 0.3357210349 0.8822442834 -0.3766281130 H 0.1201610000 0 O0_0 O 0.3908818290 1.4230792960 -0.0307628989 O1 -0.3770620000 2 O1_0 O 0.3063480405 1.7133288546 -0.0479281841 O1 -0.3770620000 2 C5_0 C 0.2150167369 1.3299633958 -0.3338187312 C3 -0.1201610000 2 H4_0 H 0.2209924608 1.6073884748 -0.1921586993 H 0.1201610000 0 H6_0 H 0.2239427975 1.0156658553 -0.4594850625 H 0.1201610000 0 H5_0 H 0.1659108840 1.3914870654 -0.3719295600 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2313 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.9647290740 _cell_length_b 6.9368857016 _cell_length_c 16.0725761202 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.8824432654 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4553010729 0.6505075748 0.3591271337 S2 -0.0456008000 3 C8_0 C -0.5670710925 0.8069348114 0.4087348931 C3 0.4517458000 2 C11_0 C -0.3602470915 0.8356998155 0.3137665111 C3 0.0995224000 2 N0_0 N -0.6711799676 0.7433709527 0.4637350848 N -0.5066723000 2 C9_0 C -0.5320659336 0.9972964878 0.3890318032 C3 -0.4854364000 2 C1_0 C -0.2382532647 0.7965234520 0.2589416606 C4 -0.1639421000 3 C10_0 C -0.4144403750 1.0115728767 0.3347116212 C3 -0.1193350000 2 C2_0 C -0.7911836291 0.7651420052 0.4522095323 C3 0.4659746000 2 H0_0 H -0.6622641997 0.6666318940 0.5168848010 H 0.3325750000 0 C0_0 C -0.6048375027 1.1556858716 0.4233000534 C2 0.5043514000 1 H1_0 H -0.2494041653 0.7478254999 0.1956557582 H 0.0677642000 0 H2_0 H -0.1855263438 0.6852128510 0.2858516396 H 0.0677642000 0 H3_0 H -0.1829761800 0.9291323781 0.2504467534 H 0.0677642000 0 H8_0 H -0.3703992523 1.1479870833 0.3138917549 H 0.1201610000 0 C3_0 C -0.8937007740 0.7224454456 0.5176306171 C3 -0.3694294000 2 C7_0 C -0.8191510572 0.8293235735 0.3742405565 C3 -0.1393062000 2 N2_0 N -0.6659426523 1.2863432041 0.4516172646 N -0.4826460000 1 N1_0 N -0.8775043151 0.6627336591 0.6001801089 N 0.6580224000 2 C4_0 C -1.0163005583 0.7417789890 0.5036973708 C3 -0.0094750000 2 C6_0 C -0.9400669500 0.8465689271 0.3614200299 C3 -0.1201610000 2 H7_0 H -0.7427251120 0.8613055167 0.3230202483 H 0.1201610000 0 O0_0 O -0.7697895614 0.6246001822 0.6137719164 O1 -0.3770620000 2 O1_0 O -0.9699417055 0.6501545793 0.6572884627 O1 -0.3770620000 2 C5_0 C -1.0399642910 0.8023570464 0.4263811790 C3 -0.1201610000 2 H4_0 H -1.0914697340 0.7068346756 0.5550990955 H 0.1201610000 0 H6_0 H -0.9567554517 0.8913532606 0.2993705062 H 0.1201610000 0 H5_0 H -1.1354499846 0.8142804783 0.4165942408 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2314 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.1876502749 _cell_length_b 10.9673645379 _cell_length_c 13.7530363938 _cell_angle_alpha 90.8621163050 _cell_angle_beta 90.9499837985 _cell_angle_gamma 90.0178268665 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0708336347 0.6329856399 0.3019459717 S2 -0.0456008000 3 C8_0 C 0.8642594361 0.5022307618 0.2700929008 C3 0.4517458000 2 C11_0 C 1.0876605231 0.6820288743 0.1833211596 C3 0.0995224000 2 N0_0 N 0.7723882755 0.4211494424 0.3411625111 N -0.5066723000 2 C9_0 C 0.8109597225 0.4971626635 0.1694867442 C3 -0.4854364000 2 C1_0 C 1.2397280805 0.8008728672 0.1587982473 C4 -0.1639421000 3 C10_0 C 0.9409498814 0.5998563453 0.1211012886 C3 -0.1193350000 2 C2_0 C 0.8398557369 0.2987003016 0.3422643880 C3 0.4659746000 2 H0_0 H 0.6599366232 0.4541275371 0.4019312900 H 0.3325750000 0 C0_0 C 0.6408532379 0.4027356027 0.1206543244 C2 0.5043514000 1 H1_0 H 1.0613683534 0.8744980431 0.1557265564 H 0.0677642000 0 H2_0 H 1.3502114755 0.7933886306 0.0870845107 H 0.0677642000 0 H3_0 H 1.4246007512 0.8274755306 0.2125875734 H 0.0677642000 0 H8_0 H 0.9157947403 0.6136824823 0.0432214932 H 0.1201610000 0 C3_0 C 0.7286125290 0.2200268831 0.4165232049 C3 -0.3694294000 2 C7_0 C 1.0296946419 0.2442991677 0.2694846566 C3 -0.1393062000 2 N2_0 N 0.5014634923 0.3244960028 0.0795216071 N -0.4826460000 1 N1_0 N 0.5364532609 0.2626719089 0.4951927480 N 0.6580224000 2 C4_0 C 0.8020779886 0.0948426867 0.4145702591 C3 -0.0094750000 2 C6_0 C 1.0997051399 0.1211868812 0.2690228538 C3 -0.1201610000 2 H7_0 H 1.1267659676 0.3010655375 0.2130763069 H 0.1201610000 0 O0_0 O 0.4626705391 0.3745617492 0.4996749325 O1 -0.3770620000 2 O1_0 O 0.4461620277 0.1892316910 0.5575477693 O1 -0.3770620000 2 C5_0 C 0.9837306087 0.0445693872 0.3415109399 C3 -0.1201610000 2 H4_0 H 0.7117596433 0.0387333176 0.4723449125 H 0.1201610000 0 H6_0 H 1.2519607573 0.0850351609 0.2118499124 H 0.1201610000 0 H5_0 H 1.0384336385 -0.0524727907 0.3417759189 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2315 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.9291313026 _cell_length_b 11.4259775127 _cell_length_c 13.5004354427 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.4658496713 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3638838897 0.0187153347 -0.0081113566 S2 -0.0456008000 3 C8_0 C -0.5327443318 0.0894265766 -0.1074970175 C3 0.4517458000 2 C11_0 C -0.4054777278 -0.1178431037 -0.0619967938 C3 0.0995224000 2 N0_0 N -0.5564509883 0.2094331587 -0.1184624796 N -0.5066723000 2 C9_0 C -0.6151563992 0.0090597503 -0.1805157438 C3 -0.4854364000 2 C1_0 C -0.3111954861 -0.2261253119 -0.0081555409 C4 -0.1639421000 3 C10_0 C -0.5386272327 -0.1087325583 -0.1539643500 C3 -0.1193350000 2 C2_0 C -0.6786454666 0.2911770844 -0.0514688594 C3 0.4659746000 2 H0_0 H -0.4912297522 0.2454622444 -0.1867500368 H 0.3325750000 0 C0_0 C -0.7759145364 0.0456985558 -0.2664780142 C2 0.5043514000 1 H1_0 H -0.0482733847 -0.2220353719 0.0156660127 H 0.0677642000 0 H2_0 H -0.3392400675 -0.3016343350 -0.0572236884 H 0.0677642000 0 H3_0 H -0.4732878877 -0.2387113451 0.0595915152 H 0.0677642000 0 H8_0 H -0.5887591876 -0.1843041049 -0.2001872016 H 0.1201610000 0 C3_0 C -0.6825409645 0.4130213397 -0.0763273458 C3 -0.3694294000 2 C7_0 C -0.8127476591 0.2599057298 0.0438661822 C3 -0.1393062000 2 N2_0 N -0.9156192743 0.0806083029 -0.3353612527 N -0.4826460000 1 N1_0 N -0.5437086701 0.4568915176 -0.1691739915 N 0.6580224000 2 C4_0 C -0.8208165836 0.4957567990 -0.0085930853 C3 -0.0094750000 2 C6_0 C -0.9473873458 0.3429667843 0.1090666734 C3 -0.1201610000 2 H7_0 H -0.8154184396 0.1679121033 0.0648685761 H 0.1201610000 0 O0_0 O -0.4302224302 0.3851252866 -0.2344333180 O1 -0.3770620000 2 O1_0 O -0.5328758889 0.5648652165 -0.1838287729 O1 -0.3770620000 2 C5_0 C -0.9536182511 0.4622000193 0.0833316230 C3 -0.1201610000 2 H4_0 H -0.8205233006 0.5867864740 -0.0316371637 H 0.1201610000 0 H6_0 H -1.0544308863 0.3156974811 0.1813250237 H 0.1201610000 0 H5_0 H -1.0649631630 0.5262478326 0.1349307338 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2316 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 17.1007059042 _cell_length_b 8.1257296216 _cell_length_c 8.9054314747 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.5772172534 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3389739505 0.8068672977 -0.9411022212 S2 -0.0456008000 3 C8_0 C -0.3200545044 1.0102590587 -0.8927455464 C3 0.4517458000 2 C11_0 C -0.4120062845 0.8572863633 -1.0916548259 C3 0.0995224000 2 N0_0 N -0.2655883997 1.0680391218 -0.7761172579 N -0.5066723000 2 C9_0 C -0.3700225368 1.1138361054 -0.9907576393 C3 -0.4854364000 2 C1_0 C -0.4565255298 0.7270944117 -1.1864821072 C4 -0.1639421000 3 C10_0 C -0.4212783797 1.0241531556 -1.1032281585 C3 -0.1193350000 2 C2_0 C -0.2125662745 0.9889200622 -0.6696093591 C3 0.4659746000 2 H0_0 H -0.2623197562 1.1946337585 -0.7614572101 H 0.3325750000 0 C0_0 C -0.3706275272 1.2863710288 -0.9765057462 C2 0.5043514000 1 H1_0 H -0.5001406137 0.6658242837 -1.1262576964 H 0.0677642000 0 H2_0 H -0.4175783972 0.6299410572 -1.2179750175 H 0.0677642000 0 H3_0 H -0.4885028566 0.7833510059 -1.2897607775 H 0.0677642000 0 H8_0 H -0.4639999716 1.0831029028 -1.1892659004 H 0.1201610000 0 C3_0 C -0.1642624307 1.0816838540 -0.5533733141 C3 -0.3694294000 2 C7_0 C -0.2013319129 0.8164329345 -0.6665242446 C3 -0.1393062000 2 N2_0 N -0.3719829176 1.4298235017 -0.9636583359 N -0.4826460000 1 N1_0 N -0.1647068361 1.2581082388 -0.5489098105 N 0.6580224000 2 C4_0 C -0.1119244023 1.0020987483 -0.4395970159 C3 -0.0094750000 2 C6_0 C -0.1481569718 0.7407707834 -0.5553679393 C3 -0.1201610000 2 H7_0 H -0.2348646808 0.7391695556 -0.7527345585 H 0.1201610000 0 O0_0 O -0.2097469620 1.3370974891 -0.6497353604 O1 -0.3770620000 2 O1_0 O -0.1200813795 1.3317646900 -0.4467006419 O1 -0.3770620000 2 C5_0 C -0.1035540682 0.8333247584 -0.4396544501 C3 -0.1201610000 2 H4_0 H -0.0786858301 1.0779090022 -0.3520983200 H 0.1201610000 0 H6_0 H -0.1425600546 0.6071665443 -0.5573301078 H 0.1201610000 0 H5_0 H -0.0629679373 0.7732138562 -0.3505473640 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2317 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.3309026520 _cell_length_b 8.1537149398 _cell_length_c 20.4558863287 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8139405526 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3991080163 0.2009663664 0.6814292708 S2 -0.0456008000 3 C8_0 C -0.3901550767 -0.0060232562 0.6989837226 C3 0.4517458000 2 C11_0 C -0.4318415669 0.1638484889 0.6010728886 C3 0.0995224000 2 N0_0 N -0.3656219718 -0.0782944780 0.7566948618 N -0.5066723000 2 C9_0 C -0.4137064023 -0.0999628248 0.6442361328 C3 -0.4854364000 2 C1_0 C -0.4514387529 0.3007971650 0.5550013587 C4 -0.1639421000 3 C10_0 C -0.4365408110 -0.0010692376 0.5893431403 C3 -0.1193350000 2 C2_0 C -0.3437357465 -0.0154275879 0.8164037974 C3 0.4659746000 2 H0_0 H -0.3648858901 -0.2056433931 0.7573249580 H 0.3325750000 0 C0_0 C -0.4163387493 -0.2724730697 0.6468525551 C2 0.5043514000 1 H1_0 H -0.5098115827 0.3775248813 0.5724829197 H 0.0677642000 0 H2_0 H -0.4689414573 0.2499776778 0.5071379913 H 0.0677642000 0 H3_0 H -0.3911000201 0.3823901062 0.5481221656 H 0.0677642000 0 H8_0 H -0.4554277264 -0.0521858297 0.5423885122 H 0.1201610000 0 C3_0 C -0.3269731774 -0.1239045959 0.8702266565 C3 -0.3694294000 2 C7_0 C -0.3376376201 0.1546474875 0.8290715150 C3 -0.1393062000 2 N2_0 N -0.4182590094 -0.4153750099 0.6525513900 N -0.4826460000 1 N1_0 N -0.3291156665 -0.2991491613 0.8643860189 N 0.6580224000 2 C4_0 C -0.3081305070 -0.0611699576 0.9325147678 C3 -0.0094750000 2 C6_0 C -0.3185619691 0.2137436942 0.8907497505 C3 -0.1201610000 2 H7_0 H -0.3483969668 0.2427791633 0.7900344928 H 0.1201610000 0 O0_0 O -0.3151900648 -0.3847448129 0.9139939216 O1 -0.3770620000 2 O1_0 O -0.3441455496 -0.3640809375 0.8093513939 O1 -0.3770620000 2 C5_0 C -0.3047084073 0.1056275212 0.9431369871 C3 -0.1201610000 2 H4_0 H -0.2966668403 -0.1474649218 0.9720130374 H 0.1201610000 0 H6_0 H -0.3149353395 0.3461773962 0.8978878121 H 0.1201610000 0 H5_0 H -0.2914976208 0.1510294098 0.9920604392 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2318 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.8430968075 _cell_length_b 10.7735439013 _cell_length_c 17.7677630311 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.7062681352 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6319951739 0.2431208469 -0.6801753636 S2 -0.0456008000 3 C8_0 C -0.6358883861 0.3179461256 -0.7679209556 C3 0.4517458000 2 C11_0 C -0.6224845203 0.3812497134 -0.6258675258 C3 0.0995224000 2 N0_0 N -0.6385596803 0.2646968240 -0.8390546732 N -0.5066723000 2 C9_0 C -0.6330671737 0.4469312207 -0.7554438425 C3 -0.4854364000 2 C1_0 C -0.6124159076 0.3787017005 -0.5383085468 C4 -0.1639421000 3 C10_0 C -0.6247817022 0.4807566547 -0.6744581624 C3 -0.1193350000 2 C2_0 C -0.6320692504 0.1433617386 -0.8593159788 C3 0.4659746000 2 H0_0 H -0.6390688693 0.3246718426 -0.8849314229 H 0.3325750000 0 C0_0 C -0.6378226122 0.5326486072 -0.8171043828 C2 0.5043514000 1 H1_0 H -0.5388408311 0.3358624497 -0.4902739590 H 0.0677642000 0 H2_0 H -0.6757953390 0.3267909529 -0.5378144095 H 0.0677642000 0 H3_0 H -0.6145713842 0.4736941595 -0.5172774106 H 0.0677642000 0 H8_0 H -0.6200522213 0.5764527819 -0.6531526038 H 0.1201610000 0 C3_0 C -0.6208719768 0.1136803068 -0.9331246510 C3 -0.3694294000 2 C7_0 C -0.6340580883 0.0424333418 -0.8095784983 C3 -0.1393062000 2 N2_0 N -0.6423128322 0.6036362876 -0.8688066092 N -0.4826460000 1 N1_0 N -0.6216026430 0.2064038231 -0.9911467205 N 0.6580224000 2 C4_0 C -0.6078486422 -0.0098061587 -0.9513773568 C3 -0.0094750000 2 C6_0 C -0.6220875436 -0.0784937648 -0.8293244980 C3 -0.1201610000 2 H7_0 H -0.6456607556 0.0586390633 -0.7546457984 H 0.1201610000 0 O0_0 O -0.6372395864 0.3189896157 -0.9795892816 O1 -0.3770620000 2 O1_0 O -0.6069091686 0.1759831092 -1.0519506552 O1 -0.3770620000 2 C5_0 C -0.6076020580 -0.1057194839 -0.8997935823 C3 -0.1201610000 2 H4_0 H -0.5987820533 -0.0268748091 -1.0075621480 H 0.1201610000 0 H6_0 H -0.6244324388 -0.1539149625 -0.7894188133 H 0.1201610000 0 H5_0 H -0.5986873929 -0.2016044856 -0.9138445767 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2319 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.4398691261 _cell_length_b 7.6033300263 _cell_length_c 29.4092739486 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.7399307161 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0375917804 0.0397473305 -0.8928537053 S2 -0.0456008000 3 C8_0 C 0.1579166903 -0.1703047526 -0.8967851818 C3 0.4517458000 2 C11_0 C -0.1564090856 0.0020065511 -0.9350356067 C3 0.0995224000 2 N0_0 N 0.3301289598 -0.2427337029 -0.8714569663 N -0.5066723000 2 C9_0 C 0.0507955465 -0.2656007802 -0.9305098395 C3 -0.4854364000 2 C1_0 C -0.3203826433 0.1454253975 -0.9485248072 C4 -0.1639421000 3 C10_0 C -0.1284497351 -0.1659984277 -0.9515986934 C3 -0.1193350000 2 C2_0 C 0.4666899223 -0.1726928213 -0.8396221809 C3 0.4659746000 2 H0_0 H 0.3745432478 -0.3737577074 -0.8777496431 H 0.3325750000 0 C0_0 C 0.1245242707 -0.4383495677 -0.9428440633 C2 0.5043514000 1 H1_0 H -0.2129687559 0.2528222231 -0.9659859791 H 0.0677642000 0 H2_0 H -0.4314751135 0.2041785361 -0.9190125475 H 0.0677642000 0 H3_0 H -0.4474458283 0.0933804060 -0.9716937358 H 0.0677642000 0 H8_0 H -0.2275828092 -0.2191669996 -0.9787592515 H 0.1201610000 0 C3_0 C 0.6499127051 -0.2773341314 -0.8204680400 C3 -0.3694294000 2 C7_0 C 0.4409723610 0.0034445026 -0.8241479574 C3 -0.1393062000 2 N2_0 N 0.1919199202 -0.5806019140 -0.9531510224 N -0.4826460000 1 N1_0 N 0.7011322009 -0.4564609634 -0.8334714883 N 0.6580224000 2 C4_0 C 0.7897401796 -0.2063711725 -0.7874467550 C3 -0.0094750000 2 C6_0 C 0.5825508568 0.0703468990 -0.7919283150 C3 -0.1201610000 2 H7_0 H 0.3092736745 0.0903919559 -0.8380328779 H 0.1201610000 0 O0_0 O 0.8743666790 -0.5356734417 -0.8176949245 O1 -0.3770620000 2 O1_0 O 0.5684161741 -0.5315073521 -0.8605778699 O1 -0.3770620000 2 C5_0 C 0.7563221883 -0.0350918937 -0.7726547479 C3 -0.1201610000 2 H4_0 H 0.9238813396 -0.2912313614 -0.7736554470 H 0.1201610000 0 H6_0 H 0.5591153585 0.2076063946 -0.7819316597 H 0.1201610000 0 H5_0 H 0.8639801572 0.0146673219 -0.7463458451 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2320 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.1355360106 _cell_length_b 13.7227293463 _cell_length_c 7.5360036692 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.2205950540 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7598647549 0.6793859498 -0.3924892453 S2 -0.0456008000 3 C8_0 C -0.7204057379 0.5821912446 -0.2704497043 C3 0.4517458000 2 C11_0 C -0.9010062226 0.6526949732 -0.3381114836 C3 0.0995224000 2 N0_0 N -0.6143682222 0.5533905099 -0.2555341114 N -0.5066723000 2 C9_0 C -0.8153938439 0.5314142258 -0.1889526828 C3 -0.4854364000 2 C1_0 C -0.9867796345 0.7147254795 -0.4056295101 C4 -0.1639421000 3 C10_0 C -0.9167854767 0.5722782613 -0.2299037542 C3 -0.1193350000 2 C2_0 C -0.5118584968 0.5893107551 -0.3276517278 C3 0.4659746000 2 H0_0 H -0.6063037238 0.4896705555 -0.1844505101 H 0.3325750000 0 C0_0 C -0.8103521536 0.4488341816 -0.0795619438 C2 0.5043514000 1 H1_0 H -0.9915221104 0.7005494185 -0.5479310964 H 0.0677642000 0 H2_0 H -0.9693647551 0.7929009674 -0.3947656526 H 0.0677642000 0 H3_0 H -1.0688339856 0.6997832237 -0.3271008008 H 0.0677642000 0 H8_0 H -0.9990018538 0.5437332275 -0.1780485956 H 0.1201610000 0 C3_0 C -0.4123667498 0.5378209084 -0.3019514703 C3 -0.3694294000 2 C7_0 C -0.4973370122 0.6762303285 -0.4287391647 C3 -0.1393062000 2 N2_0 N -0.8080570258 0.3802501584 0.0125472329 N -0.4826460000 1 N1_0 N -0.4144552185 0.4509456925 -0.1957977341 N 0.6580224000 2 C4_0 C -0.3067380226 0.5715726891 -0.3804365581 C3 -0.0094750000 2 C6_0 C -0.3924141562 0.7076961460 -0.5056384095 C3 -0.1201610000 2 H7_0 H -0.5686432710 0.7216655516 -0.4441845049 H 0.1201610000 0 O0_0 O -0.5075963844 0.4155574271 -0.1253881197 O1 -0.3770620000 2 O1_0 O -0.3251008115 0.4114532600 -0.1734294973 O1 -0.3770620000 2 C5_0 C -0.2963211962 0.6549816713 -0.4839681225 C3 -0.1201610000 2 H4_0 H -0.2344400433 0.5299371664 -0.3556880869 H 0.1201610000 0 H6_0 H -0.3847164677 0.7755904421 -0.5811076151 H 0.1201610000 0 H5_0 H -0.2148114766 0.6815824725 -0.5444621798 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2321 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.4789225801 _cell_length_b 16.7256387616 _cell_length_c 7.8952711534 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.0846627849 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3573195622 0.0892538726 -0.4241975588 S2 -0.0456008000 3 C8_0 C -0.2879026880 0.1814544381 -0.4807588097 C3 0.4517458000 2 C11_0 C -0.5030533102 0.1301667387 -0.3136978469 C3 0.0995224000 2 N0_0 N -0.1671551342 0.1969653656 -0.5779544328 N -0.5066723000 2 C9_0 C -0.3761696613 0.2421693826 -0.4123652529 C3 -0.4854364000 2 C1_0 C -0.6074058710 0.0766818098 -0.2226552486 C4 -0.1639421000 3 C10_0 C -0.4979730118 0.2118590558 -0.3194255082 C3 -0.1193350000 2 C2_0 C -0.0722478461 0.1478133403 -0.6638712886 C3 0.4659746000 2 H0_0 H -0.1421735509 0.2567224686 -0.5995785557 H 0.3325750000 0 C0_0 C -0.3458615560 0.3239769753 -0.4357754767 C2 0.5043514000 1 H1_0 H -0.5783001979 0.0663318963 -0.0913154385 H 0.0677642000 0 H2_0 H -0.6132853957 0.0176472768 -0.2823537017 H 0.0677642000 0 H3_0 H -0.7129722532 0.1036769161 -0.2214869703 H 0.0677642000 0 H8_0 H -0.5782907293 0.2501610631 -0.2586000083 H 0.1201610000 0 C3_0 C 0.0407517349 0.1814255603 -0.7687205331 C3 -0.3694294000 2 C7_0 C -0.0800080131 0.0636060802 -0.6576146034 C3 -0.1393062000 2 N2_0 N -0.3188190487 0.3918305488 -0.4551080901 N -0.4826460000 1 N1_0 N 0.0601633686 0.2655887605 -0.7889815197 N 0.6580224000 2 C4_0 C 0.1375340393 0.1317753108 -0.8596775510 C3 -0.0094750000 2 C6_0 C 0.0156748171 0.0158863549 -0.7489405978 C3 -0.1201610000 2 H7_0 H -0.1627519088 0.0347908631 -0.5793662262 H 0.1201610000 0 O0_0 O -0.0216130708 0.3134204512 -0.7059497355 O1 -0.3770620000 2 O1_0 O 0.1563737420 0.2913750427 -0.8878733049 O1 -0.3770620000 2 C5_0 C 0.1260170283 0.0496244468 -0.8510268754 C3 -0.1201610000 2 H4_0 H 0.2206053025 0.1607190527 -0.9374014413 H 0.1201610000 0 H6_0 H 0.0046582702 -0.0489612919 -0.7416334520 H 0.1201610000 0 H5_0 H 0.2000755909 0.0110178024 -0.9224330595 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2322 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 21.5191715208 _cell_length_b 3.8108754864 _cell_length_c 14.9960226565 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.0533133341 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8238091231 0.7922370777 -0.5513072381 S2 -0.0456008000 3 C8_0 C -0.8041329002 0.6437875347 -0.4394313850 C3 0.4517458000 2 C11_0 C -0.9050705331 0.7846204564 -0.5544606275 C3 0.0995224000 2 N0_0 N -0.7436319763 0.6104932872 -0.3855310775 N -0.5066723000 2 C9_0 C -0.8591207455 0.5903765797 -0.4061970697 C3 -0.4854364000 2 C1_0 C -0.9531618695 0.8774998032 -0.6394822577 C4 -0.1639421000 3 C10_0 C -0.9159361696 0.6770823356 -0.4722090285 C3 -0.1193350000 2 C2_0 C -0.6872769491 0.5224768265 -0.4078694393 C3 0.4659746000 2 H0_0 H -0.7376289560 0.6532269661 -0.3159139823 H 0.3325750000 0 C0_0 C -0.8571675668 0.4429687174 -0.3194084993 C2 0.5043514000 1 H1_0 H -0.9463371450 0.7221946862 -0.6982623694 H 0.0677642000 0 H2_0 H -0.9494442162 1.1537799411 -0.6580795080 H 0.0677642000 0 H3_0 H -1.0014696646 0.8295589080 -0.6296410022 H 0.0677642000 0 H8_0 H -0.9633219599 0.6557184213 -0.4586690376 H 0.1201610000 0 C3_0 C -0.6288738519 0.5265381490 -0.3391961166 C3 -0.3694294000 2 C7_0 C -0.6835735136 0.4184718235 -0.4968462427 C3 -0.1393062000 2 N2_0 N -0.8551736860 0.3088566411 -0.2485140311 N -0.4826460000 1 N1_0 N -0.6261726198 0.6306388867 -0.2464756113 N 0.6580224000 2 C4_0 C -0.5709661622 0.4281068845 -0.3606225036 C3 -0.0094750000 2 C6_0 C -0.6261067687 0.3207273678 -0.5163178131 C3 -0.1201610000 2 H7_0 H -0.7268358955 0.4084589760 -0.5509256198 H 0.1201610000 0 O0_0 O -0.6773704449 0.7052570511 -0.2220533079 O1 -0.3770620000 2 O1_0 O -0.5735600637 0.6467324285 -0.1910595849 O1 -0.3770620000 2 C5_0 C -0.5693303580 0.3243324187 -0.4482332647 C3 -0.1201610000 2 H4_0 H -0.5277720233 0.4332923728 -0.3066031143 H 0.1201610000 0 H6_0 H -0.6254257061 0.2365754501 -0.5854174279 H 0.1201610000 0 H5_0 H -0.5242750760 0.2454864855 -0.4636069396 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2323 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.2013975406 _cell_length_b 15.0562607795 _cell_length_c 7.0637562664 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.8982288602 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7332981109 0.2112552906 -0.3607325851 S2 -0.0456008000 3 C8_0 C -0.7731320352 0.1031014498 -0.3851918552 C3 0.4517458000 2 C11_0 C -0.5900690346 0.1925405373 -0.4976570119 C3 0.0995224000 2 N0_0 N -0.8812105947 0.0672511504 -0.3128568399 N -0.5066723000 2 C9_0 C -0.6768875466 0.0538287827 -0.4972479377 C3 -0.4854364000 2 C1_0 C -0.5055554923 0.2673081562 -0.5386098593 C4 -0.1639421000 3 C10_0 C -0.5739010557 0.1058186864 -0.5588975526 C3 -0.1193350000 2 C2_0 C -0.9847121683 0.1023431879 -0.2009099621 C3 0.4659746000 2 H0_0 H -0.8906661827 0.0013696695 -0.3487251339 H 0.3325750000 0 C0_0 C -0.6844660481 -0.0364242622 -0.5440529529 C2 0.5043514000 1 H1_0 H -0.4181020757 0.2415121870 -0.5635178723 H 0.0677642000 0 H2_0 H -0.5248785298 0.3142353658 -0.4136278925 H 0.0677642000 0 H3_0 H -0.5058362452 0.3053418661 -0.6713973897 H 0.0677642000 0 H8_0 H -0.4906412312 0.0788152725 -0.6451488503 H 0.1201610000 0 C3_0 C -1.0864172812 0.0478767050 -0.1481554914 C3 -0.3694294000 2 C7_0 C -0.9984999610 0.1909979831 -0.1321029656 C3 -0.1393062000 2 N2_0 N -0.6927375731 -0.1115920138 -0.5807307419 N -0.4826460000 1 N1_0 N -1.0861672638 -0.0420544032 -0.2150265510 N 0.6580224000 2 C4_0 C -1.1930972306 0.0816695475 -0.0291662964 C3 -0.0094750000 2 C6_0 C -1.1046394521 0.2230199151 -0.0172734790 C3 -0.1201610000 2 H7_0 H -0.9257775595 0.2365678208 -0.1708103139 H 0.1201610000 0 O0_0 O -0.9925908116 -0.0760774149 -0.3246375849 O1 -0.3770620000 2 O1_0 O -1.1776750564 -0.0855393727 -0.1656210638 O1 -0.3770620000 2 C5_0 C -1.2026334917 0.1683573028 0.0369928947 C3 -0.1201610000 2 H4_0 H -1.2669633840 0.0372352217 0.0055433351 H 0.1201610000 0 H6_0 H -1.1120540526 0.2922765069 0.0288052545 H 0.1201610000 0 H5_0 H -1.2850255970 0.1951391423 0.1274448477 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2324 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.5850398372 _cell_length_b 8.2728069651 _cell_length_c 20.3799732850 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8069652307 0.4781976758 0.9867068193 S2 -0.0456008000 3 C8_0 C -0.8896330524 0.3317992315 0.9744699174 C3 0.4517458000 2 C11_0 C -0.8464455144 0.5247767722 1.0647234641 C3 0.0995224000 2 N0_0 N -0.9050690962 0.2508877620 0.9167016780 N -0.5066723000 2 C9_0 C -0.9454727203 0.3191863495 1.0303051670 C3 -0.4854364000 2 C1_0 C -0.7987653755 0.6521278179 1.1037348479 C4 -0.1639421000 3 C10_0 C -0.9202660910 0.4305978881 1.0809344471 C3 -0.1193350000 2 C2_0 C -0.8467832789 0.2167356903 0.8657933668 C3 0.4659746000 2 H0_0 H -0.9688454607 0.1992996782 0.9100548440 H 0.3325750000 0 C0_0 C -1.0190489955 0.2095503787 1.0353215668 C2 0.5043514000 1 H1_0 H -0.7280613951 0.6174514966 1.1163697703 H 0.0677642000 0 H2_0 H -0.8366101792 0.6751843994 1.1492037042 H 0.0677642000 0 H3_0 H -0.7954046106 0.7669713267 1.0767074727 H 0.0677642000 0 H8_0 H -0.9561720883 0.4388073195 1.1276874078 H 0.1201610000 0 C3_0 C -0.8792667855 0.1367068937 0.8078841075 C3 -0.3694294000 2 C7_0 C -0.7522436968 0.2535927026 0.8679048655 C3 -0.1393062000 2 N2_0 N -1.0803134020 0.1187593921 1.0399602699 N -0.4826460000 1 N1_0 N -0.9730803354 0.0898530431 0.7991374143 N 0.6580224000 2 C4_0 C -0.8186206438 0.0971352152 0.7567113518 C3 -0.0094750000 2 C6_0 C -0.6937483270 0.2104722267 0.8174275048 C3 -0.1201610000 2 H7_0 H -0.7227059504 0.3114825944 0.9109382417 H 0.1201610000 0 O0_0 O -1.0298709253 0.1137571140 0.8451373870 O1 -0.3770620000 2 O1_0 O -0.9974796059 0.0257473393 0.7463560316 O1 -0.3770620000 2 C5_0 C -0.7263327428 0.1314566611 0.7610823838 C3 -0.1201610000 2 H4_0 H -0.8469278242 0.0359937794 0.7142086212 H 0.1201610000 0 H6_0 H -0.6207904108 0.2365772458 0.8223425370 H 0.1201610000 0 H5_0 H -0.6791400190 0.0954586472 0.7223662110 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2325 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 31.5136521973 _cell_length_b 5.1346956939 _cell_length_c 14.7609059845 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.7773236752 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3875149740 1.3291116296 0.9355618566 S2 -0.0456008000 3 C8_0 C 0.3953088628 1.4771267517 0.8326910193 C3 0.4517458000 2 C11_0 C 0.4307605902 1.1216688160 0.9260943947 C3 0.0995224000 2 N0_0 N 0.3711179957 1.6680140586 0.7901758128 N -0.5066723000 2 C9_0 C 0.4310552884 1.3699236249 0.7933377912 C3 -0.4854364000 2 C1_0 C 0.4427071415 0.9342217860 0.9999333666 C4 -0.1639421000 3 C10_0 C 0.4504045696 1.1669743181 0.8468819832 C3 -0.1193350000 2 C2_0 C 0.3381678680 1.8163292984 0.8176069093 C3 0.4659746000 2 H0_0 H 0.3795927194 1.7206553682 0.7256357718 H 0.3325750000 0 C0_0 C 0.4467311044 1.4702755168 0.7126027917 C2 0.5043514000 1 H1_0 H 0.4566432250 1.0381866368 1.0592916096 H 0.0677642000 0 H2_0 H 0.4660161368 0.7941859691 0.9762827906 H 0.0677642000 0 H3_0 H 0.4152415702 0.8260512568 1.0229672087 H 0.0677642000 0 H8_0 H 0.4783297296 1.0595952852 0.8276535263 H 0.1201610000 0 C3_0 C 0.3207109208 2.0195253132 0.7600850822 C3 -0.3694294000 2 C7_0 C 0.3200652145 1.7861503216 0.9029609747 C3 -0.1393062000 2 N2_0 N 0.4597745505 1.5625508874 0.6469023648 N -0.4826460000 1 N1_0 N 0.3367405374 2.0793781514 0.6731331967 N 0.6580224000 2 C4_0 C 0.2873247450 2.1770341189 0.7882339825 C3 -0.0094750000 2 C6_0 C 0.2872115417 1.9432979439 0.9289774680 C3 -0.1201610000 2 H7_0 H 0.3326309075 1.6415747361 0.9508827318 H 0.1201610000 0 O0_0 O 0.3220850445 2.2710608986 0.6297028948 O1 -0.3770620000 2 O1_0 O 0.3654064790 1.9365482228 0.6420006628 O1 -0.3770620000 2 C5_0 C 0.2702746202 2.1397823756 0.8716151947 C3 -0.1201610000 2 H4_0 H 0.2755357437 2.3280784633 0.7419395821 H 0.1201610000 0 H6_0 H 0.2749820770 1.9131107912 0.9959361041 H 0.1201610000 0 H5_0 H 0.2440527627 2.2606226704 0.8922386040 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2326 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.9871542886 _cell_length_b 21.2862850544 _cell_length_c 8.2428227567 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.8290665139 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2776161804 0.5497945113 0.6772771192 S2 -0.0456008000 3 C8_0 C -0.2905237738 0.5697311536 0.8801733222 C3 0.4517458000 2 C11_0 C -0.2368186500 0.4711482488 0.7215496189 C3 0.0995224000 2 N0_0 N -0.3497535315 0.6278944183 0.9351464049 N -0.5066723000 2 C9_0 C -0.2623256321 0.5169101852 0.9779284232 C3 -0.4854364000 2 C1_0 C -0.2104877559 0.4243303700 0.5898323541 C4 -0.1639421000 3 C10_0 C -0.2327020528 0.4609994638 0.8859149730 C3 -0.1193350000 2 C2_0 C -0.2854653532 0.6857381035 0.8897634918 C3 0.4659746000 2 H0_0 H -0.4627816131 0.6302859617 1.0121638540 H 0.3325750000 0 C0_0 C -0.2631611194 0.5210093349 1.1488881517 C2 0.5043514000 1 H1_0 H -0.2211078244 0.3767154902 0.6393595808 H 0.0677642000 0 H2_0 H -0.0697493472 0.4296515126 0.5352442167 H 0.0677642000 0 H3_0 H -0.3194344399 0.4295346010 0.4920205892 H 0.0677642000 0 H8_0 H -0.2075278043 0.4150236719 0.9402445139 H 0.1201610000 0 C3_0 C -0.3833839062 0.7419803725 0.9337862337 C3 -0.3694294000 2 C7_0 C -0.1157778992 0.6926898878 0.8024687357 C3 -0.1393062000 2 N2_0 N -0.2630951310 0.5262715760 1.2901874320 N -0.4826460000 1 N1_0 N -0.5523410147 0.7411456915 1.0282975222 N 0.6580224000 2 C4_0 C -0.3146681544 0.8011887443 0.8867502239 C3 -0.0094750000 2 C6_0 C -0.0490200076 0.7513202735 0.7593235829 C3 -0.1201610000 2 H7_0 H -0.0356427067 0.6507559077 0.7710213688 H 0.1201610000 0 O0_0 O -0.6307042952 0.7916216651 1.0638449147 O1 -0.3770620000 2 O1_0 O -0.6185686560 0.6889620125 1.0754228556 O1 -0.3770620000 2 C5_0 C -0.1499653446 0.8060435395 0.7997123319 C3 -0.1201610000 2 H4_0 H -0.3946969128 0.8426612010 0.9208905995 H 0.1201610000 0 H6_0 H 0.0836317783 0.7546057946 0.6935813313 H 0.1201610000 0 H5_0 H -0.0993116309 0.8521457268 0.7639228131 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2327 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 7.4941418281 _cell_length_b 4.0047009393 _cell_length_c 20.7325907702 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.3631830879 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4770212728 0.6923242135 0.9126060909 S2 -0.0456008000 3 C8_0 C -0.6988594872 0.6216376948 0.8825408301 C3 0.4517458000 2 C11_0 C -0.4969552750 0.4939174971 0.9856977883 C3 0.0995224000 2 N0_0 N -0.7849838089 0.7167030680 0.8230048484 N -0.5066723000 2 C9_0 C -0.7849619470 0.4422081952 0.9279986460 C3 -0.4854364000 2 C1_0 C -0.3366519881 0.4613235447 1.0358975225 C4 -0.1639421000 3 C10_0 C -0.6680386311 0.3751556970 0.9865809782 C3 -0.1193350000 2 C2_0 C -0.7270733614 0.8898792243 0.7726774587 C3 0.4659746000 2 H0_0 H -0.9197078627 0.6520749249 0.8125929648 H 0.3325750000 0 C0_0 C -0.9625780051 0.3228996221 0.9139904900 C2 0.5043514000 1 H1_0 H -0.2249661880 0.3380428924 1.0157002842 H 0.0677642000 0 H2_0 H -0.3697506789 0.3101177179 1.0768127920 H 0.0677642000 0 H3_0 H -0.2869183857 0.7040513393 1.0554564486 H 0.0677642000 0 H8_0 H -0.7095195841 0.2333298171 1.0269389203 H 0.1201610000 0 C3_0 C -0.8492822800 0.9556734226 0.7148876704 C3 -0.3694294000 2 C7_0 C -0.5496389811 1.0134221093 0.7740325238 C3 -0.1393062000 2 N2_0 N -1.1081138858 0.2157423246 0.9004518140 N -0.4826460000 1 N1_0 N -1.0333805463 0.8497022148 0.7069935889 N 0.6580224000 2 C4_0 C -0.7913972023 1.1269506751 0.6620990998 C3 -0.0094750000 2 C6_0 C -0.4959626823 1.1837308654 0.7217770034 C3 -0.1201610000 2 H7_0 H -0.4509555231 0.9769591623 0.8166573067 H 0.1201610000 0 O0_0 O -1.0914748100 0.6783126959 0.7513421525 O1 -0.3770620000 2 O1_0 O -1.1335428027 0.9273030022 0.6564311721 O1 -0.3770620000 2 C5_0 C -0.6163555520 1.2381367612 0.6649207946 C3 -0.1201610000 2 H4_0 H -0.8896299561 1.1688664114 0.6194527623 H 0.1201610000 0 H6_0 H -0.3586694686 1.2780064643 0.7252319781 H 0.1201610000 0 H5_0 H -0.5728397351 1.3701114385 0.6238352342 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2328 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 26.1608782145 _cell_length_b 7.3386112445 _cell_length_c 19.7615384260 _cell_angle_alpha 90.0000000000 _cell_angle_beta 138.7930761431 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0787434584 1.4389974174 -0.5845274111 S2 -0.0456008000 3 C8_0 C 0.1666258180 1.4131219852 -0.4562779002 C3 0.4517458000 2 C11_0 C 0.0268485919 1.3497904606 -0.5682731560 C3 0.0995224000 2 N0_0 N 0.2380533745 1.4712628591 -0.4070458808 N -0.5066723000 2 C9_0 C 0.1552915674 1.3367112399 -0.4033455905 C3 -0.4854364000 2 C1_0 C -0.0594595651 1.3384395639 -0.6576666433 C4 -0.1639421000 3 C10_0 C 0.0755654079 1.3018506661 -0.4679762872 C3 -0.1193350000 2 C2_0 C 0.2662892010 1.5044511727 -0.4423259361 C3 0.4659746000 2 H0_0 H 0.2787120255 1.4992093925 -0.3294301423 H 0.3325750000 0 C0_0 C 0.2193577733 1.2974941919 -0.2976686980 C2 0.5043514000 1 H1_0 H -0.0823771596 1.2713872773 -0.6351144387 H 0.0677642000 0 H2_0 H -0.0790961470 1.2606449803 -0.7216279855 H 0.0677642000 0 H3_0 H -0.0851584088 1.4753771375 -0.6865649134 H 0.0677642000 0 H8_0 H 0.0562324674 1.2420753693 -0.4397233441 H 0.1201610000 0 C3_0 C 0.3422695431 1.5806280185 -0.3754817228 C3 -0.3694294000 2 C7_0 C 0.2238176081 1.4664654834 -0.5442342997 C3 -0.1393062000 2 N2_0 N 0.2756650460 1.2659293352 -0.2105213849 N -0.4826460000 1 N1_0 N 0.3887975627 1.6390160827 -0.2731511091 N 0.6580224000 2 C4_0 C 0.3733955195 1.6085337918 -0.4094491274 C3 -0.0094750000 2 C6_0 C 0.2551023774 1.4977914318 -0.5764603082 C3 -0.1201610000 2 H7_0 H 0.1659396015 1.4084167400 -0.5975688901 H 0.1201610000 0 O0_0 O 0.3693042109 1.5940787487 -0.2330144746 O1 -0.3770620000 2 O1_0 O 0.4472337563 1.7355587243 -0.2256773902 O1 -0.3770620000 2 C5_0 C 0.3306054156 1.5673861946 -0.5090321919 C3 -0.1201610000 2 H4_0 H 0.4316893922 1.6643585908 -0.3553584609 H 0.1201610000 0 H6_0 H 0.2207840649 1.4664719644 -0.6554860716 H 0.1201610000 0 H5_0 H 0.3540709727 1.5913927977 -0.5359702565 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2329 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9796780177 _cell_length_b 21.1088866785 _cell_length_c 15.2074928553 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.7367659845 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4576478085 -0.2645089213 0.1949123191 S2 -0.0456008000 3 C8_0 C -0.1587848092 -0.2854191770 0.0916199473 C3 0.4517458000 2 C11_0 C -0.4976870955 -0.1877603641 0.1584757642 C3 0.0995224000 2 N0_0 N -0.0147468586 -0.3447058472 0.0683442977 N -0.5066723000 2 C9_0 C -0.0963008617 -0.2341449830 0.0303890103 C3 -0.4854364000 2 C1_0 C -0.7259129139 -0.1414069512 0.2233902048 C4 -0.1639421000 3 C10_0 C -0.2926424941 -0.1789937500 0.0693777833 C3 -0.1193350000 2 C2_0 C 0.0506494048 -0.3922256932 0.1225216890 C3 0.4659746000 2 H0_0 H 0.0752530995 -0.3560571560 -0.0007964568 H 0.3325750000 0 C0_0 C 0.1515655894 -0.2376448612 -0.0574511666 C2 0.5043514000 1 H1_0 H -0.7429666887 -0.0974921334 0.1865351114 H 0.0677642000 0 H2_0 H -0.6203947609 -0.1293928477 0.2804978950 H 0.0677642000 0 H3_0 H -0.9917848604 -0.1600955179 0.2546497277 H 0.0677642000 0 H8_0 H -0.2770068778 -0.1344989136 0.0320776590 H 0.1201610000 0 C3_0 C 0.1988433801 -0.4513518190 0.0828293871 C3 -0.3694294000 2 C7_0 C -0.0164584961 -0.3855928876 0.2187298438 C3 -0.1393062000 2 N2_0 N 0.3659124539 -0.2421909310 -0.1290626665 N -0.4826460000 1 N1_0 N 0.2655283860 -0.4656399709 -0.0128836117 N 0.6580224000 2 C4_0 C 0.2825435694 -0.4988693828 0.1379523912 C3 -0.0094750000 2 C6_0 C 0.0657151030 -0.4330642586 0.2714252699 C3 -0.1201610000 2 H7_0 H -0.1244023635 -0.3414393864 0.2521984589 H 0.1201610000 0 O0_0 O 0.2260845140 -0.4225068505 -0.0671738886 O1 -0.3770620000 2 O1_0 O 0.3583027266 -0.5202491950 -0.0412986384 O1 -0.3770620000 2 C5_0 C 0.2189261160 -0.4901962561 0.2313760413 C3 -0.1201610000 2 H4_0 H 0.3998106361 -0.5423093743 0.1039216449 H 0.1201610000 0 H6_0 H 0.0151112038 -0.4256762733 0.3451363596 H 0.1201610000 0 H5_0 H 0.2864062715 -0.5264902859 0.2741153709 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2330 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 18.7146755750 _cell_length_b 10.7202234081 _cell_length_c 13.2966882436 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.3818981988 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6501556199 0.1259363694 0.4570799979 S2 -0.0456008000 3 C8_0 C -0.5599489714 0.0480322820 0.4084595950 C3 0.4517458000 2 C11_0 C -0.7036127311 -0.0099758444 0.4669778732 C3 0.0995224000 2 N0_0 N -0.4857189613 0.0983203821 0.3773559742 N -0.5066723000 2 C9_0 C -0.5724192337 -0.0806561636 0.4042334546 C3 -0.4854364000 2 C1_0 C -0.7912604905 -0.0035359255 0.5028740282 C4 -0.1639421000 3 C10_0 C -0.6540235794 -0.1112326041 0.4359172257 C3 -0.1193350000 2 C2_0 C -0.4591825478 0.2192454739 0.3627051951 C3 0.4659746000 2 H0_0 H -0.4382687030 0.0360395479 0.3525062713 H 0.3325750000 0 C0_0 C -0.5095559297 -0.1674585310 0.3730943511 C2 0.5043514000 1 H1_0 H -0.8052908868 0.0606511310 0.4496776539 H 0.0677642000 0 H2_0 H -0.8245694196 0.0264013634 0.5909937650 H 0.0677642000 0 H3_0 H -0.8130877696 -0.0960873917 0.4947987164 H 0.0677642000 0 H8_0 H -0.6739799886 -0.2054745811 0.4317030600 H 0.1201610000 0 C3_0 C -0.3753606228 0.2452187471 0.3186227771 C3 -0.3694294000 2 C7_0 C -0.5107111782 0.3231276327 0.3885897642 C3 -0.1393062000 2 N2_0 N -0.4563019630 -0.2374676387 0.3489266076 N -0.4826460000 1 N1_0 N -0.3162027948 0.1485220141 0.2900455513 N 0.6580224000 2 C4_0 C -0.3467898162 0.3685625543 0.2996468612 C3 -0.0094750000 2 C6_0 C -0.4814474898 0.4437531135 0.3694223478 C3 -0.1201610000 2 H7_0 H -0.5748586418 0.3088609788 0.4248128184 H 0.1201610000 0 O0_0 O -0.3379085324 0.0351731069 0.3021968211 O1 -0.3770620000 2 O1_0 O -0.2444963677 0.1780960050 0.2533117495 O1 -0.3770620000 2 C5_0 C -0.3991014873 0.4678515251 0.3240647804 C3 -0.1201610000 2 H4_0 H -0.2825802466 0.3838372107 0.2650281937 H 0.1201610000 0 H6_0 H -0.5229515623 0.5217813862 0.3898439403 H 0.1201610000 0 H5_0 H -0.3770091110 0.5632860773 0.3092611085 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2331 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 21.1850610058 _cell_length_b 3.8191751551 _cell_length_c 15.1954695759 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.3259154482 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3161985676 0.5626790985 -0.8927122537 S2 -0.0456008000 3 C8_0 C -0.2954575137 0.4413734387 -0.7911178386 C3 0.4517458000 2 C11_0 C -0.3948494816 0.4297561509 -0.8623728235 C3 0.0995224000 2 N0_0 N -0.2375792295 0.5055454974 -0.7636717470 N -0.5066723000 2 C9_0 C -0.3481799710 0.2994649089 -0.7360344229 C3 -0.4854364000 2 C1_0 C -0.4414910965 0.4597832986 -0.9263412348 C4 -0.1639421000 3 C10_0 C -0.4042294717 0.2961643807 -0.7778576270 C3 -0.1193350000 2 C2_0 C -0.1794848685 0.5752568480 -0.8141450527 C3 0.4659746000 2 H0_0 H -0.2367905515 0.5385052448 -0.6963259326 H 0.3325750000 0 C0_0 C -0.3458093997 0.1693286809 -0.6498337726 C2 0.5043514000 1 H1_0 H -0.4244553971 0.3183149814 -0.9883816990 H 0.0677642000 0 H2_0 H -0.4488732321 0.7334312876 -0.9444475052 H 0.0677642000 0 H3_0 H -0.4877310680 0.3508597736 -0.8964039324 H 0.0677642000 0 H8_0 H -0.4493810812 0.1879345747 -0.7459221747 H 0.1201610000 0 C3_0 C -0.1282387306 0.7227416224 -0.7746345575 C3 -0.3694294000 2 C7_0 C -0.1671736646 0.5039456501 -0.9063407820 C3 -0.1393062000 2 N2_0 N -0.3444245823 0.0549890221 -0.5786012743 N -0.4826460000 1 N1_0 N -0.1344626103 0.8063343164 -0.6815791437 N 0.6580224000 2 C4_0 C -0.0691375936 0.7960386346 -0.8266448316 C3 -0.0094750000 2 C6_0 C -0.1084348814 0.5754476236 -0.9561558923 C3 -0.1201610000 2 H7_0 H -0.2035845040 0.3790458332 -0.9389999804 H 0.1201610000 0 O0_0 O -0.1839649217 0.7096005290 -0.6301701789 O1 -0.3770620000 2 O1_0 O -0.0908320687 0.9722035726 -0.6532920435 O1 -0.3770620000 2 C5_0 C -0.0589387634 0.7234459533 -0.9165732170 C3 -0.1201610000 2 H4_0 H -0.0317058152 0.9118208733 -0.7946011494 H 0.1201610000 0 H6_0 H -0.1011861653 0.5120529566 -1.0267912419 H 0.1201610000 0 H5_0 H -0.0125860416 0.7784502483 -0.9554998619 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2332 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8618730588 _cell_length_b 22.9618507487 _cell_length_c 7.4825105920 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.5982372202 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9333407602 0.9395444995 -0.1841940791 S2 -0.0456008000 3 C8_0 C -0.8107556725 0.9065939741 0.0406018788 C3 0.4517458000 2 C11_0 C -0.8095810449 1.0043685265 -0.1096767784 C3 0.0995224000 2 N0_0 N -0.8288135325 0.8500043634 0.0883874165 N -0.5066723000 2 C9_0 C -0.6772225465 0.9453355458 0.1683084947 C3 -0.4854364000 2 C1_0 C -0.8547351825 1.0549540924 -0.2469696404 C4 -0.1639421000 3 C10_0 C -0.6784320693 1.0006475024 0.0801017242 C3 -0.1193350000 2 C2_0 C -0.9639352539 0.8094670743 -0.0106775571 C3 0.4659746000 2 H0_0 H -0.7198093055 0.8319896880 0.2081201107 H 0.3325750000 0 C0_0 C -0.5552891169 0.9292896078 0.3609865760 C2 0.5043514000 1 H1_0 H -1.0056737597 1.0641649201 -0.3160201526 H 0.0677642000 0 H2_0 H -0.8082651223 1.0480593645 -0.3652367593 H 0.0677642000 0 H3_0 H -0.7829680339 1.0938215782 -0.1646803594 H 0.0677642000 0 H8_0 H -0.5877560535 1.0364747607 0.1591460973 H 0.1201610000 0 C3_0 C -0.9303430397 0.7486708783 0.0318720872 C3 -0.3694294000 2 C7_0 C -1.1400099160 0.8251612112 -0.1576155118 C3 -0.1393062000 2 N2_0 N -0.4537829982 0.9144304193 0.5196311075 N -0.4826460000 1 N1_0 N -0.7607289551 0.7272004006 0.1843972218 N 0.6580224000 2 C4_0 C -1.0652309837 0.7070356156 -0.0753540655 C3 -0.0094750000 2 C6_0 C -1.2722326995 0.7835359067 -0.2593936538 C3 -0.1201610000 2 H7_0 H -1.1767738701 0.8707883625 -0.1914153237 H 0.1201610000 0 O0_0 O -0.7279523179 0.6740048597 0.1979617989 O1 -0.3770620000 2 O1_0 O -0.6485112217 0.7632130458 0.3046698251 O1 -0.3770620000 2 C5_0 C -1.2349608188 0.7239476200 -0.2209053199 C3 -0.1201610000 2 H4_0 H -1.0315869373 0.6615439720 -0.0365275945 H 0.1201610000 0 H6_0 H -1.4066203352 0.7979115302 -0.3702136071 H 0.1201610000 0 H5_0 H -1.3402391784 0.6917489757 -0.3028829947 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2333 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 29.9340073443 _cell_length_b 42.2185790496 _cell_length_c 3.8520927253 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2120670746 0.1496536802 -0.7996011491 S2 -0.0456008000 3 C8_0 C -0.1599685883 0.1338453138 -0.7174079955 C3 0.4517458000 2 C11_0 C -0.1982383165 0.1860325512 -0.6205344308 C3 0.0995224000 2 N0_0 N -0.1451513936 0.1039052287 -0.7966170590 N -0.5066723000 2 C9_0 C -0.1329798993 0.1563167418 -0.5489174950 C3 -0.4854364000 2 C1_0 C -0.2316907228 0.2120228735 -0.6025565572 C4 -0.1639421000 3 C10_0 C -0.1553372042 0.1858084937 -0.4981281008 C3 -0.1193350000 2 C2_0 C -0.1657954602 0.0783866335 -0.9469532951 C3 0.4659746000 2 H0_0 H -0.1123965006 0.0986017994 -0.7300394433 H 0.3325750000 0 C0_0 C -0.0896354172 0.1498591615 -0.4250720081 C2 0.5043514000 1 H1_0 H -0.2162189757 0.2327022017 -0.4798015868 H 0.0677642000 0 H2_0 H -0.2611866497 0.2050811543 -0.4505453270 H 0.0677642000 0 H3_0 H -0.2438221869 0.2190332036 -0.8599970029 H 0.0677642000 0 H8_0 H -0.1405585051 0.2057886973 -0.3619228673 H 0.1201610000 0 C3_0 C -0.1424531232 0.0487903006 -0.9793730338 C3 -0.3694294000 2 C7_0 C -0.2100638669 0.0792214137 -1.0755970440 C3 -0.1393062000 2 N2_0 N -0.0541088754 0.1446385475 -0.3107785875 N -0.4826460000 1 N1_0 N -0.0981375466 0.0440209520 -0.8484441643 N 0.6580224000 2 C4_0 C -0.1630167022 0.0224277893 -1.1344213177 C3 -0.0094750000 2 C6_0 C -0.2296139010 0.0529461224 -1.2262401695 C3 -0.1201610000 2 H7_0 H -0.2298208730 0.1007633411 -1.0600578843 H 0.1201610000 0 O0_0 O -0.0769696892 0.0673500035 -0.7214410006 O1 -0.3770620000 2 O1_0 O -0.0812513649 0.0169705150 -0.8589906620 O1 -0.3770620000 2 C5_0 C -0.2062207263 0.0242040545 -1.2576027392 C3 -0.1201610000 2 H4_0 H -0.1434652864 0.0008266598 -1.1558991028 H 0.1201610000 0 H6_0 H -0.2635686957 0.0553227378 -1.3251254148 H 0.1201610000 0 H5_0 H -0.2215928585 0.0037190918 -1.3809774651 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2334 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 9.2558240139 _cell_length_b 16.7003800621 _cell_length_c 10.6873159205 _cell_angle_alpha 90.0000000000 _cell_angle_beta 134.0993981386 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2850633265 -0.4094367427 0.0123243667 S2 -0.0456008000 3 C8_0 C -1.2507435295 -0.3259622955 -0.0598870251 C3 0.4517458000 2 C11_0 C -1.3182815454 -0.4729129821 -0.1350384590 C3 0.0995224000 2 N0_0 N -1.2322730929 -0.2480774457 -0.0099241879 N -0.5066723000 2 C9_0 C -1.2586675145 -0.3478678649 -0.1912884834 C3 -0.4854364000 2 C1_0 C -1.3677151730 -0.5592411190 -0.1451247060 C4 -0.1639421000 3 C10_0 C -1.2977785284 -0.4312348663 -0.2320584621 C3 -0.1193350000 2 C2_0 C -1.2514377783 -0.2145675605 0.0949762419 C3 0.4659746000 2 H0_0 H -1.2315478831 -0.2047138622 -0.0788950934 H 0.3325750000 0 C0_0 C -1.2440004455 -0.2908433586 -0.2793077772 C2 0.5043514000 1 H1_0 H -1.4996132558 -0.5673548927 -0.1637866127 H 0.0677642000 0 H2_0 H -1.2415281296 -0.5925171276 -0.0273442291 H 0.0677642000 0 H3_0 H -1.4047178357 -0.5869707103 -0.2575783081 H 0.0677642000 0 H8_0 H -1.3137095102 -0.4585208826 -0.3333560142 H 0.1201610000 0 C3_0 C -1.2882899813 -0.1304509379 0.0865588297 C3 -0.3694294000 2 C7_0 C -1.2387565354 -0.2599030905 0.2137520659 C3 -0.1393062000 2 N2_0 N -1.2347189350 -0.2416560987 -0.3516934855 N -0.4826460000 1 N1_0 N -1.3036597277 -0.0774379120 -0.0279359619 N 0.6580224000 2 C4_0 C -1.3140324200 -0.0961719903 0.1902800900 C3 -0.0094750000 2 C6_0 C -1.2640741062 -0.2251501422 0.3149874347 C3 -0.1201610000 2 H7_0 H -1.2035285587 -0.3233536952 0.2295501920 H 0.1201610000 0 O0_0 O -1.3557789625 -0.0068125883 -0.0416925243 O1 -0.3770620000 2 O1_0 O -1.2652857705 -0.1035919784 -0.1136843689 O1 -0.3770620000 2 C5_0 C -1.3030488462 -0.1429110308 0.3033442028 C3 -0.1201610000 2 H4_0 H -1.3404031053 -0.0319342259 0.1804863321 H 0.1201610000 0 H6_0 H -1.2517632478 -0.2614654535 0.4066867339 H 0.1201610000 0 H5_0 H -1.3211106840 -0.1157881746 0.3842539734 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2335 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 27.5832212607 _cell_length_b 6.6521100322 _cell_length_c 16.5787666353 _cell_angle_alpha 90.0000000000 _cell_angle_beta 54.2334223728 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1684565489 0.9493137780 0.3151788373 S2 -0.0456008000 3 C8_0 C -0.2091133714 0.9599558375 0.2665915938 C3 0.4517458000 2 C11_0 C -0.1006255991 0.9409335992 0.1982102218 C3 0.0995224000 2 N0_0 N -0.2699439346 0.9651495025 0.3172802432 N -0.5066723000 2 C9_0 C -0.1705841924 0.9575268613 0.1620864305 C3 -0.4854364000 2 C1_0 C -0.0432736959 0.9392060966 0.1883826048 C4 -0.1639421000 3 C10_0 C -0.1091279560 0.9448585605 0.1247794877 C3 -0.1193350000 2 C2_0 C -0.3156964088 0.9757023039 0.4165881658 C3 0.4659746000 2 H0_0 H -0.2863344482 0.9591746626 0.2746675969 H 0.3325750000 0 C0_0 C -0.1928250874 0.9705944693 0.1044542487 C2 0.5043514000 1 H1_0 H -0.0072199116 0.8828709575 0.1145273672 H 0.0677642000 0 H2_0 H -0.0456753521 0.8420241471 0.2442139950 H 0.0677642000 0 H3_0 H -0.0310857959 1.0914837715 0.1967777289 H 0.0677642000 0 H8_0 H -0.0727683718 0.9405459365 0.0458915391 H 0.1201610000 0 C3_0 C -0.3765039347 0.9651763845 0.4483694247 C3 -0.3694294000 2 C7_0 C -0.3064420644 0.9982708908 0.4912434962 C3 -0.1393062000 2 N2_0 N -0.2139581462 0.9840753970 0.0605811896 N -0.4826460000 1 N1_0 N -0.3918889711 0.9361643969 0.3802176609 N 0.6580224000 2 C4_0 C -0.4243283142 0.9841989280 0.5494520368 C3 -0.0094750000 2 C6_0 C -0.3538806010 1.0166553655 0.5901218324 C3 -0.1201610000 2 H7_0 H -0.2616110692 1.0063176930 0.4727078908 H 0.1201610000 0 O0_0 O -0.4448040478 0.9032566458 0.4127925602 O1 -0.3770620000 2 O1_0 O -0.3510588906 0.9440884049 0.2874812539 O1 -0.3770620000 2 C5_0 C -0.4132293087 1.0114050018 0.6199016584 C3 -0.1201610000 2 H4_0 H -0.4695094424 0.9808457944 0.5690907406 H 0.1201610000 0 H6_0 H -0.3448341270 1.0375023849 0.6453148726 H 0.1201610000 0 H5_0 H -0.4500323481 1.0299864639 0.6980849428 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2336 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.7215440104 _cell_length_b 15.3013207617 _cell_length_c 7.4441488380 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.7628182003 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7257423469 0.0708619998 -0.1606553938 S2 -0.0456008000 3 C8_0 C -0.7258211427 -0.0087672642 0.0042385864 C3 0.4517458000 2 C11_0 C -0.6001973459 0.1275770266 -0.0286104905 C3 0.0995224000 2 N0_0 N -0.7972571983 -0.0836776354 -0.0153838067 N -0.5066723000 2 C9_0 C -0.6305926737 0.0089546745 0.1558614459 C3 -0.4854364000 2 C1_0 C -0.5508587485 0.2087939924 -0.1012301533 C4 -0.1639421000 3 C10_0 C -0.5600372204 0.0864198907 0.1350437139 C3 -0.1193350000 2 C2_0 C -0.9097956892 -0.1016667459 -0.1305342273 C3 0.4659746000 2 H0_0 H -0.7616765065 -0.1376570892 0.0608225366 H 0.3325750000 0 C0_0 C -0.6086106650 -0.0464822318 0.3096616199 C2 0.5043514000 1 H1_0 H -0.6245140670 0.2591464639 -0.1361331755 H 0.0677642000 0 H2_0 H -0.5128826968 0.1956167485 -0.2258459458 H 0.0677642000 0 H3_0 H -0.4738424729 0.2368970839 -0.0000222566 H 0.0677642000 0 H8_0 H -0.4830977759 0.1096507609 0.2409783166 H 0.1201610000 0 C3_0 C -0.9550779313 -0.1895722048 -0.1567942800 C3 -0.3694294000 2 C7_0 C -0.9864724404 -0.0355307874 -0.2268552252 C3 -0.1393062000 2 N2_0 N -0.5925457935 -0.0944823049 0.4343821360 N -0.4826460000 1 N1_0 N -0.8831724558 -0.2629541401 -0.0730154602 N 0.6580224000 2 C4_0 C -1.0714770892 -0.2079030803 -0.2722216454 C3 -0.0094750000 2 C6_0 C -1.1005037368 -0.0547858489 -0.3406071762 C3 -0.1201610000 2 H7_0 H -0.9575303149 0.0324959698 -0.2081996552 H 0.1201610000 0 O0_0 O -0.7883050715 -0.2493457240 0.0528660081 O1 -0.3770620000 2 O1_0 O -0.9160679434 -0.3381492633 -0.1258924884 O1 -0.3770620000 2 C5_0 C -1.1441741273 -0.1413869836 -0.3635258560 C3 -0.1201610000 2 H4_0 H -1.1013387141 -0.2759089964 -0.2873213456 H 0.1201610000 0 H6_0 H -1.1562319475 -0.0011082570 -0.4108581818 H 0.1201610000 0 H5_0 H -1.2345710748 -0.1558742953 -0.4522256212 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2337 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 8.6120136782 _cell_length_b 8.3611314953 _cell_length_c 17.5062642908 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.6445044558 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5770670413 0.6857455383 0.3511452945 S2 -0.0456008000 3 C8_0 C -0.6508202203 0.8594540526 0.3061442787 C3 0.4517458000 2 C11_0 C -0.4505551030 0.7882881791 0.4209213679 C3 0.0995224000 2 N0_0 N -0.7631060745 0.8720564398 0.2419769643 N -0.5066723000 2 C9_0 C -0.5779140735 0.9929398751 0.3449435102 C3 -0.4854364000 2 C1_0 C -0.3490883025 0.6967416980 0.4824073178 C4 -0.1639421000 3 C10_0 C -0.4635440952 0.9499454474 0.4095580579 C3 -0.1193350000 2 C2_0 C -0.8444278228 0.7578032352 0.1957937130 C3 0.4659746000 2 H0_0 H -0.7918835143 0.9863494735 0.2217733832 H 0.3325750000 0 C0_0 C -0.6210625177 1.1507666717 0.3228803811 C2 0.5043514000 1 H1_0 H -0.2629264655 0.7771231809 0.5151712518 H 0.0677642000 0 H2_0 H -0.2853512436 0.6004753899 0.4575822134 H 0.0677642000 0 H3_0 H -0.4179174915 0.6414894138 0.5235608514 H 0.0677642000 0 H8_0 H -0.3942469605 1.0368131854 0.4463751393 H 0.1201610000 0 C3_0 C -0.9600259975 0.8033810425 0.1316149993 C3 -0.3694294000 2 C7_0 C -0.8211304802 0.5922374274 0.2083438963 C3 -0.1393062000 2 N2_0 N -0.6615405456 1.2804489525 0.3040285794 N -0.4826460000 1 N1_0 N -0.9968275891 0.9672900564 0.1120953114 N 0.6580224000 2 C4_0 C -1.0448344442 0.6869191203 0.0846113890 C3 -0.0094750000 2 C6_0 C -0.9063296377 0.4796476263 0.1615834053 C3 -0.1201610000 2 H7_0 H -0.7359905890 0.5472773817 0.2555808309 H 0.1201610000 0 O0_0 O -1.1070718033 0.9984581263 0.0597262892 O1 -0.3770620000 2 O1_0 O -0.9161054446 1.0770945199 0.1490491763 O1 -0.3770620000 2 C5_0 C -1.0190206408 0.5260434949 0.0992436856 C3 -0.1201610000 2 H4_0 H -1.1299783048 0.7287255759 0.0365293014 H 0.1201610000 0 H6_0 H -0.8852879257 0.3532807620 0.1741600535 H 0.1201610000 0 H5_0 H -1.0850908738 0.4360785648 0.0631302348 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2338 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.5809929300 _cell_length_b 5.4316641823 _cell_length_c 15.0386860864 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.9403692007 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0738946048 0.0400013634 0.2816179250 S2 -0.0456008000 3 C8_0 C -0.2820700173 0.1543064325 0.2901143809 C3 0.4517458000 2 C11_0 C -0.0754321941 -0.1816310884 0.3648879185 C3 0.0995224000 2 N0_0 N -0.3771974169 0.3413090606 0.2404958931 N -0.5066723000 2 C9_0 C -0.3484791888 0.0248069526 0.3571851500 C3 -0.4854364000 2 C1_0 C 0.0805709316 -0.3511300547 0.3927657801 C4 -0.1639421000 3 C10_0 C -0.2302064840 -0.1667267669 0.3981210112 C3 -0.1193350000 2 C2_0 C -0.3367514359 0.4977726720 0.1764148018 C3 0.4659746000 2 H0_0 H -0.5027230601 0.3811055410 0.2542687741 H 0.3325750000 0 C0_0 C -0.5105181579 0.0877943643 0.3835552235 C2 0.5043514000 1 H1_0 H 0.1961578679 -0.2550736785 0.4347202614 H 0.0677642000 0 H2_0 H 0.1277668472 -0.4280424104 0.3344296662 H 0.0677642000 0 H3_0 H 0.0421026193 -0.5034793671 0.4325640423 H 0.0677642000 0 H8_0 H -0.2593191544 -0.2833777546 0.4522236114 H 0.1201610000 0 C3_0 C -0.4573812358 0.6955640959 0.1416001707 C3 -0.3694294000 2 C7_0 C -0.1775904776 0.4784027770 0.1412795446 C3 -0.1393062000 2 N2_0 N -0.6435269059 0.1442722170 0.4063731612 N -0.4826460000 1 N1_0 N -0.6238461789 0.7381499282 0.1705052774 N 0.6580224000 2 C4_0 C -0.4165235871 0.8601760892 0.0766715171 C3 -0.0094750000 2 C6_0 C -0.1409834515 0.6417508490 0.0769819105 C3 -0.1201610000 2 H7_0 H -0.0809221698 0.3329455141 0.1652125522 H 0.1201610000 0 O0_0 O -0.6754433830 0.5835877902 0.2229733430 O1 -0.3770620000 2 O1_0 O -0.7154990299 0.9239962206 0.1427461505 O1 -0.3770620000 2 C5_0 C -0.2602979216 0.8345404624 0.0440234843 C3 -0.1201610000 2 H4_0 H -0.5125243217 1.0067778770 0.0531935342 H 0.1201610000 0 H6_0 H -0.0166712607 0.6207049104 0.0521992160 H 0.1201610000 0 H5_0 H -0.2307675101 0.9621784248 -0.0067229564 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2339 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0175070361 _cell_length_b 20.1984791975 _cell_length_c 7.3526668051 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.8782716969 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0444167406 0.6246839028 -0.3601772356 S2 -0.0456008000 3 C8_0 C -0.2274490723 0.6034077416 -0.3513674078 C3 0.4517458000 2 C11_0 C 0.0387359535 0.5466930751 -0.2826791758 C3 0.0995224000 2 N0_0 N -0.3647268910 0.6417834958 -0.4124013464 N -0.5066723000 2 C9_0 C -0.2219129179 0.5374306428 -0.2899832481 C3 -0.4854364000 2 C1_0 C 0.2091312130 0.5329159381 -0.2534820349 C4 -0.1639421000 3 C10_0 C -0.0705274311 0.5059657960 -0.2530304598 C3 -0.1193350000 2 C2_0 C -0.3834676250 0.7090124719 -0.4313026703 C3 0.4659746000 2 H0_0 H -0.4744411142 0.6174502757 -0.4546755459 H 0.3325750000 0 C0_0 C -0.3531088966 0.5056757869 -0.2692142605 C2 0.5043514000 1 H1_0 H 0.2958694161 0.5464682832 -0.1032469950 H 0.0677642000 0 H2_0 H 0.2429253785 0.5595209590 -0.3609544367 H 0.0677642000 0 H3_0 H 0.2251177311 0.4799212544 -0.2722069878 H 0.0677642000 0 H8_0 H -0.0463354568 0.4545338729 -0.2064880518 H 0.1201610000 0 C3_0 C -0.5418954166 0.7382573133 -0.5166658508 C3 -0.3694294000 2 C7_0 C -0.2500399402 0.7530122793 -0.3676988230 C3 -0.1393062000 2 N2_0 N -0.4606946771 0.4787424372 -0.2495627808 N -0.4826460000 1 N1_0 N -0.6883613510 0.6995723309 -0.5869391045 N 0.6580224000 2 C4_0 C -0.5607574823 0.8073539723 -0.5352926414 C3 -0.0094750000 2 C6_0 C -0.2716638576 0.8207836010 -0.3882499406 C3 -0.1201610000 2 H7_0 H -0.1271851849 0.7337637395 -0.2962596375 H 0.1201610000 0 O0_0 O -0.8212259564 0.7273000830 -0.6790046928 O1 -0.3770620000 2 O1_0 O -0.6786814522 0.6378428822 -0.5535375833 O1 -0.3770620000 2 C5_0 C -0.4275790648 0.8488260564 -0.4722270463 C3 -0.1201610000 2 H4_0 H -0.6837900492 0.8267294420 -0.5995447686 H 0.1201610000 0 H6_0 H -0.1643025938 0.8523047510 -0.3352522906 H 0.1201610000 0 H5_0 H -0.4439597792 0.9022592238 -0.4840692620 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2340 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z _cell_length_a 22.9379454687 _cell_length_b 6.5545616330 _cell_length_c 8.2792138813 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.0150735057 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3279645299 1.0000000000 0.3025151191 S2 -0.0456008000 3 C8_0 C 0.2892189352 1.0000000000 0.1205085613 C3 0.4517458000 2 C11_0 C 0.3948244831 1.0000000000 0.2095614594 C3 0.0995224000 2 N0_0 N 0.2299741711 1.0000000000 0.0948130567 N -0.5066723000 2 C9_0 C 0.3275024352 1.0000000000 -0.0085612905 C3 -0.4854364000 2 C1_0 C 0.4502887066 1.0000000000 0.3092107229 C4 -0.1639421000 3 C10_0 C 0.3873491076 1.0000000000 0.0449209055 C3 -0.1193350000 2 C2_0 C 0.1842449966 1.0000000000 0.1965711303 C3 0.4659746000 2 H0_0 H 0.2149366769 1.0000000000 -0.0252243566 H 0.3325750000 0 C0_0 C 0.3063297955 1.0000000000 -0.1702414605 C2 0.5043514000 1 H1_0 H 0.4538854206 0.8643916307 0.3872027847 H 0.0677642000 0 H3_0 H 0.4875430556 1.0000000000 0.2295981707 H 0.0677642000 0 H8_0 H 0.4233509223 1.0000000000 -0.0372650196 H 0.1201610000 0 C3_0 C 0.1255420837 1.0000000000 0.1298863874 C3 -0.3694294000 2 C7_0 C 0.1913050830 1.0000000000 0.3665492476 C3 -0.1393062000 2 N2_0 N 0.2857931060 1.0000000000 -0.3018426996 N -0.4826460000 1 N1_0 N 0.1124954045 1.0000000000 -0.0406404690 N 0.6580224000 2 C4_0 C 0.0775314095 1.0000000000 0.2311952508 C3 -0.0094750000 2 C6_0 C 0.1436819962 1.0000000000 0.4641358274 C3 -0.1201610000 2 H7_0 H 0.2345207872 1.0000000000 0.4250147328 H 0.1201610000 0 O0_0 O 0.1541441754 1.0000000000 -0.1377223859 O1 -0.3770620000 2 O1_0 O 0.0607978657 1.0000000000 -0.0915937766 O1 -0.3770620000 2 C5_0 C 0.0864360271 1.0000000000 0.3970381800 C3 -0.1201610000 2 H4_0 H 0.0339874668 1.0000000000 0.1747164434 H 0.1201610000 0 H6_0 H 0.1509035212 1.0000000000 0.5948977947 H 0.1201610000 0 H5_0 H 0.0493688909 1.0000000000 0.4759301239 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2341 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.0732154059 _cell_length_b 27.1206965607 _cell_length_c 11.0438915710 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.3081775453 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4513961551 0.3972714564 0.8647040188 S2 -0.0456008000 3 C8_0 C -0.6226773252 0.3813269056 1.0001940065 C3 0.4517458000 2 C11_0 C -0.4363376223 0.3369362173 0.8146978769 C3 0.0995224000 2 N0_0 N -0.7064309115 0.4180792012 1.0812694632 N -0.5066723000 2 C9_0 C -0.6633202297 0.3300975136 1.0066750442 C3 -0.4854364000 2 C1_0 C -0.3155068214 0.3249309555 0.6915176514 C4 -0.1639421000 3 C10_0 C -0.5542257811 0.3053830143 0.9004891758 C3 -0.1193350000 2 C2_0 C -0.6363652211 0.4189577417 1.2034382118 C3 0.4659746000 2 H0_0 H -0.8207144340 0.4493372447 1.0486102677 H 0.3325750000 0 C0_0 C -0.8074960800 0.3054892390 1.1046558884 C2 0.5043514000 1 H1_0 H -0.1244339881 0.3508859704 0.6636038952 H 0.0677642000 0 H2_0 H -0.5164823257 0.3262856609 0.6232274273 H 0.0677642000 0 H3_0 H -0.2119103125 0.2875907815 0.6912957770 H 0.0677642000 0 H8_0 H -0.5713363779 0.2656959811 0.8873774339 H 0.1201610000 0 C3_0 C -0.7525043372 0.4572440200 1.2806978229 C3 -0.3694294000 2 C7_0 C -0.4403666373 0.3819780082 1.2590272656 C3 -0.1393062000 2 N2_0 N -0.9265369313 0.2854452157 1.1866791355 N -0.4826460000 1 N1_0 N -0.9465994862 0.4977552372 1.2366462219 N 0.6580224000 2 C4_0 C -0.6828922337 0.4562596952 1.4059649308 C3 -0.0094750000 2 C6_0 C -0.3737490295 0.3818195328 1.3823247397 C3 -0.1201610000 2 H7_0 H -0.3354161894 0.3532785992 1.2032756424 H 0.1201610000 0 O0_0 O -1.0183813002 0.4999983787 1.1247307058 O1 -0.3770620000 2 O1_0 O -1.0402641372 0.5298482168 1.3088911357 O1 -0.3770620000 2 C5_0 C -0.4981725196 0.4188830038 1.4576115173 C3 -0.1201610000 2 H4_0 H -0.7789818406 0.4858551922 1.4609228668 H 0.1201610000 0 H6_0 H -0.2170489199 0.3527076933 1.4197374049 H 0.1201610000 0 H5_0 H -0.4463819870 0.4190963045 1.5546984447 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2342 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 10.8878608658 _cell_length_b 8.0812617079 _cell_length_c 16.2122644961 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.1266443593 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4167034799 0.6692114793 0.4624451841 S2 -0.0456008000 3 C8_0 C -0.4332540034 0.8726407767 0.4260008574 C3 0.4517458000 2 C11_0 C -0.2563202979 0.7050387317 0.5632157029 C3 0.0995224000 2 N0_0 N -0.5423911839 0.9417540729 0.3470229865 N -0.5066723000 2 C9_0 C -0.3176091122 0.9652686570 0.4913697375 C3 -0.4854364000 2 C1_0 C -0.1782112483 0.5671279670 0.6289550429 C4 -0.1639421000 3 C10_0 C -0.2188939691 0.8679598398 0.5689195818 C3 -0.1193350000 2 C2_0 C -0.6536907264 0.8715530185 0.2698419393 C3 0.4659746000 2 H0_0 H -0.5460371737 1.0697750397 0.3429864139 H 0.3325750000 0 C0_0 C -0.3006472147 1.1332741914 0.4762127599 C2 0.5043514000 1 H1_0 H -0.1862223211 0.4527215382 0.5902002994 H 0.0677642000 0 H2_0 H -0.2187302902 0.5422795607 0.6779576672 H 0.0677642000 0 H3_0 H -0.0669929749 0.6012441357 0.6704676281 H 0.0677642000 0 H8_0 H -0.1210119727 0.9166247064 0.6256551132 H 0.1201610000 0 C3_0 C -0.7666860960 0.9733108898 0.2037782864 C3 -0.3694294000 2 C7_0 C -0.6642223215 0.7001164082 0.2503387940 C3 -0.1393062000 2 N2_0 N -0.2882537509 1.2719700676 0.4603524514 N -0.4826460000 1 N1_0 N -0.7677506967 1.1497288726 0.2136163518 N 0.6580224000 2 C4_0 C -0.8824468642 0.9031641599 0.1249559051 C3 -0.0094750000 2 C6_0 C -0.7778377365 0.6339448531 0.1710646348 C3 -0.1201610000 2 H7_0 H -0.5794888244 0.6177791092 0.2967645465 H 0.1201610000 0 O0_0 O -0.6562089509 1.2225561869 0.2723857208 O1 -0.3770620000 2 O1_0 O -0.8785373493 1.2275952214 0.1635847681 O1 -0.3770620000 2 C5_0 C -0.8890423491 0.7350625376 0.1078497114 C3 -0.1201610000 2 H4_0 H -0.9647830760 0.9867678371 0.0773822048 H 0.1201610000 0 H6_0 H -0.7796265079 0.5014054495 0.1580306848 H 0.1201610000 0 H5_0 H -0.9783484108 0.6832298806 0.0454504111 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2343 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.7889882288 _cell_length_b 20.6459975614 _cell_length_c 15.8674708529 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.6646744179 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2508965443 0.6627782133 0.3465301490 S2 -0.0456008000 3 C8_0 C -0.2837481902 0.6747612766 0.4522566592 C3 0.4517458000 2 C11_0 C -0.2523822939 0.5790417557 0.3567640166 C3 0.0995224000 2 N0_0 N -0.2574699328 0.7331829954 0.4949353172 N -0.5066723000 2 C9_0 C -0.2987112659 0.6152146559 0.4934465692 C3 -0.4854364000 2 C1_0 C -0.2356913110 0.5361287167 0.2822781029 C4 -0.1639421000 3 C10_0 C -0.2790999806 0.5614526383 0.4381634850 C3 -0.1193350000 2 C2_0 C -0.3330393497 0.7945379883 0.4626527203 C3 0.4659746000 2 H0_0 H -0.1432983150 0.7333620009 0.5609521883 H 0.3325750000 0 C0_0 C -0.3263789859 0.6107057064 0.5803297038 C2 0.5043514000 1 H1_0 H -0.0825326518 0.4920317996 0.3059899244 H 0.0677642000 0 H2_0 H -0.1056023159 0.5602925618 0.2359734910 H 0.0677642000 0 H3_0 H -0.5094685384 0.5214707979 0.2471557332 H 0.0677642000 0 H8_0 H -0.2875533511 0.5112408896 0.4580678954 H 0.1201610000 0 C3_0 C -0.2021920645 0.8497557939 0.5153610844 C3 -0.3694294000 2 C7_0 C -0.5406948504 0.8065035546 0.3776535889 C3 -0.1393062000 2 N2_0 N -0.3507366865 0.6072069624 0.6524519496 N -0.4826460000 1 N1_0 N 0.0219764237 0.8437008099 0.6013921863 N 0.6580224000 2 C4_0 C -0.2813083633 0.9128407961 0.4831153079 C3 -0.0094750000 2 C6_0 C -0.6181029543 0.8689493978 0.3472563825 C3 -0.1201610000 2 H7_0 H -0.6494908413 0.7657411971 0.3359842912 H 0.1201610000 0 O0_0 O 0.0549333843 0.7889949548 0.6385852423 O1 -0.3770620000 2 O1_0 O 0.1837111791 0.8925563261 0.6377659052 O1 -0.3770620000 2 C5_0 C -0.4885496067 0.9226920429 0.4001280152 C3 -0.1201610000 2 H4_0 H -0.1755874174 0.9530464653 0.5259545793 H 0.1201610000 0 H6_0 H -0.7847215276 0.8761077222 0.2818462230 H 0.1201610000 0 H5_0 H -0.5508808182 0.9717496332 0.3761230035 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2344 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9226554355 _cell_length_b 18.5751794386 _cell_length_c 16.6228302771 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.7623526114 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4069762215 0.2833060041 0.0694918278 S2 -0.0456008000 3 C8_0 C -0.3735744225 0.2932171737 0.1719920858 C3 0.4517458000 2 C11_0 C -0.5431600216 0.1942080812 0.0800265385 C3 0.0995224000 2 N0_0 N -0.2532326818 0.3519608495 0.2109561158 N -0.5066723000 2 C9_0 C -0.4672175346 0.2291039803 0.2127002546 C3 -0.4854364000 2 C1_0 C -0.6228045405 0.1508841290 0.0086600075 C4 -0.1639421000 3 C10_0 C -0.5605086687 0.1736555069 0.1593392339 C3 -0.1193350000 2 C2_0 C -0.1870777054 0.4211558632 0.1859030149 C3 0.4659746000 2 H0_0 H -0.1918323917 0.3442809251 0.2697944690 H 0.3325750000 0 C0_0 C -0.4559576559 0.2222286939 0.2968590403 C2 0.5043514000 1 H1_0 H -0.7482056697 0.1004381995 0.0290710737 H 0.0677642000 0 H2_0 H -0.3906073260 0.1371619787 -0.0304731751 H 0.0677642000 0 H3_0 H -0.7916536999 0.1798077644 -0.0293613755 H 0.0677642000 0 H8_0 H -0.6380732477 0.1198309957 0.1791493754 H 0.1201610000 0 C3_0 C -0.0283718112 0.4710688278 0.2367848456 C3 -0.3694294000 2 C7_0 C -0.2733743159 0.4476569027 0.1106687452 C3 -0.1393062000 2 N2_0 N -0.4398665653 0.2177746252 0.3667269869 N -0.4826460000 1 N1_0 N 0.0750688741 0.4511925871 0.3146180349 N 0.6580224000 2 C4_0 C 0.0393150181 0.5421203022 0.2114555796 C3 -0.0094750000 2 C6_0 C -0.2105278321 0.5184211040 0.0880115585 C3 -0.1201610000 2 H7_0 H -0.4023254055 0.4122672678 0.0710368397 H 0.1201610000 0 O0_0 O 0.0044646977 0.3885488928 0.3415320513 O1 -0.3770620000 2 O1_0 O 0.2342634395 0.4953523972 0.3532318469 O1 -0.3770620000 2 C5_0 C -0.0499285854 0.5663741487 0.1376547276 C3 -0.1201610000 2 H4_0 H 0.1656482652 0.5771406111 0.2519337815 H 0.1201610000 0 H6_0 H -0.2870253073 0.5370869729 0.0302303883 H 0.1201610000 0 H5_0 H 0.0031610727 0.6216714858 0.1188706441 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2345 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.9181631301 _cell_length_b 8.1988842953 _cell_length_c 13.2152860866 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.8529811532 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7126881805 0.9188248025 -0.1187057860 S2 -0.0456008000 3 C8_0 C 0.7355440496 1.1192839926 -0.1243731120 C3 0.4517458000 2 C11_0 C 0.6399522007 0.9711805927 -0.1284325911 C3 0.0995224000 2 N0_0 N 0.7915573032 1.1761292358 -0.1206073768 N -0.5066723000 2 C9_0 C 0.6875200132 1.2235027749 -0.1323165479 C3 -0.4854364000 2 C1_0 C 0.5934320580 0.8438272298 -0.1261925841 C4 -0.1639421000 3 C10_0 C 0.6337180264 1.1366287030 -0.1352150727 C3 -0.1193350000 2 C2_0 C 0.8442657905 1.0980844950 -0.1208760998 C3 0.4659746000 2 H0_0 H 0.7969492567 1.3017837764 -0.1209669287 H 0.3325750000 0 C0_0 C 0.6924549531 1.3945315722 -0.1348472244 C2 0.5043514000 1 H1_0 H 0.5786736211 0.8098732357 -0.0475129326 H 0.0677642000 0 H2_0 H 0.6090910851 0.7322671042 -0.1655917254 H 0.0677642000 0 H3_0 H 0.5553449278 0.8917554830 -0.1613434689 H 0.0677642000 0 H8_0 H 0.5918425471 1.1961750048 -0.1422649745 H 0.1201610000 0 C3_0 C 0.8971350499 1.1910172617 -0.1167693031 C3 -0.3694294000 2 C7_0 C 0.8504728757 0.9264481823 -0.1254200181 C3 -0.1393062000 2 N2_0 N 0.6967656014 1.5369231123 -0.1352150376 N -0.4826460000 1 N1_0 N 0.8977519544 1.3658069830 -0.1148641468 N 0.6580224000 2 C4_0 C 0.9517230278 1.1126811585 -0.1163234840 C3 -0.0094750000 2 C6_0 C 0.9046312475 0.8519767916 -0.1266858078 C3 -0.1201610000 2 H7_0 H 0.8121248215 0.8493066722 -0.1286219733 H 0.1201610000 0 O0_0 O 0.9452266872 1.4390515204 -0.1106321018 O1 -0.3770620000 2 O1_0 O 0.8501582708 1.4435764355 -0.1182930437 O1 -0.3770620000 2 C5_0 C 0.9558713427 0.9448748201 -0.1214762663 C3 -0.1201610000 2 H4_0 H 0.9902243503 1.1889658613 -0.1125529163 H 0.1201610000 0 H6_0 H 0.9069603752 0.7192435574 -0.1311661268 H 0.1201610000 0 H5_0 H 0.9984404142 0.8857227410 -0.1215587856 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2346 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 6_1' _symmetry_Int_Tables_number 169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 -x,-y,z+1/2 5 y,-x+y,z+5/6 6 x-y,x,z+1/6 _cell_length_a 8.2046469683 _cell_length_b 8.2046469683 _cell_length_c 30.5721143407 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0995649158 0.1401421676 -0.4308418837 S2 -0.0456008000 3 C8_0 C 0.0957540974 0.3473515457 -0.4148456603 C3 0.4517458000 2 C11_0 C -0.0888390103 0.2158448027 -0.4840923426 C3 0.0995224000 2 N0_0 N 0.1602491350 0.3639538682 -0.3721005460 N -0.5066723000 2 C9_0 C 0.1650845277 0.4732213176 -0.4498837996 C3 -0.4854364000 2 C1_0 C -0.2254622700 0.0901602844 -0.5176983022 C4 -0.1639421000 3 C10_0 C 0.0572108605 0.3966581450 -0.4889972696 C3 -0.1193350000 2 C2_0 C 0.1724893397 0.4915840264 -0.3412458533 C3 0.4659746000 2 H0_0 H 0.1714386647 0.2546267234 -0.3588997796 H 0.3325750000 0 C0_0 C 0.3283926534 0.6525279030 -0.4479607312 C2 0.5043514000 1 H1_0 H -0.3712249047 0.0290322051 -0.5063100491 H 0.0677642000 0 H2_0 H -0.2032926015 -0.0284175838 -0.5252503658 H 0.0677642000 0 H3_0 H -0.2077546707 0.1692801439 -0.5478678971 H 0.0677642000 0 H8_0 H 0.0872786200 0.4744326886 -0.5195779966 H 0.1201610000 0 C3_0 C 0.2045591294 0.4722616866 -0.2959564911 C3 -0.3694294000 2 C7_0 C 0.1516375552 0.6469870743 -0.3526439165 C3 -0.1393062000 2 N2_0 N 0.4638982165 0.8010615394 -0.4465667991 N -0.4826460000 1 N1_0 N 0.2156752869 0.3141314494 -0.2795882639 N 0.6580224000 2 C4_0 C 0.2185679857 0.6056861740 -0.2649455782 C3 -0.0094750000 2 C6_0 C 0.1665083285 0.7765920726 -0.3217479204 C3 -0.1201610000 2 H7_0 H 0.1263734653 0.6664879946 -0.3866282709 H 0.1201610000 0 O0_0 O 0.2151769456 0.1964186104 -0.3062868764 O1 -0.3770620000 2 O1_0 O 0.2240737452 0.2948247112 -0.2393059707 O1 -0.3770620000 2 C5_0 C 0.2014049629 0.7577296758 -0.2775902372 C3 -0.1201610000 2 H4_0 H 0.2417270802 0.5834355843 -0.2309764688 H 0.1201610000 0 H6_0 H 0.1535369476 0.8965479129 -0.3320049501 H 0.1201610000 0 H5_0 H 0.2135055203 0.8618458526 -0.2538251698 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2347 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.5439668931 _cell_length_b 8.1079629324 _cell_length_c 7.4305107721 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.5707507463 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1025589335 0.4764961578 0.3203280680 S2 -0.0456008000 3 C8_0 C -0.0798539560 0.6813408170 0.3158462163 C3 0.4517458000 2 C11_0 C -0.1800120789 0.5233927179 0.3789516905 C3 0.0995224000 2 N0_0 N -0.0221955658 0.7438141220 0.2688997670 N -0.5066723000 2 C9_0 C -0.1305875917 0.7825029004 0.3638367125 C3 -0.4854364000 2 C1_0 C -0.2281228629 0.3902163082 0.4041207015 C4 -0.1639421000 3 C10_0 C -0.1871451755 0.6902455934 0.3971574785 C3 -0.1193350000 2 C2_0 C 0.0316032490 0.6700021011 0.2117973028 C3 0.4659746000 2 H0_0 H -0.0183325140 0.8713096636 0.2655992430 H 0.3325750000 0 C0_0 C -0.1251915500 0.9553334521 0.3753880986 C2 0.5043514000 1 H1_0 H -0.2332401326 0.3047144063 0.2889307167 H 0.0677642000 0 H2_0 H -0.2761082887 0.4446216338 0.4186786420 H 0.0677642000 0 H3_0 H -0.2127620778 0.3162726555 0.5254591548 H 0.0677642000 0 H8_0 H -0.2318383145 0.7479823364 0.4317973911 H 0.1201610000 0 C3_0 C 0.0838892440 0.7692599302 0.1575242315 C3 -0.3694294000 2 C7_0 C 0.0398546771 0.4969228119 0.2031728284 C3 -0.1393062000 2 N2_0 N -0.1195479554 1.0989107080 0.3855072762 N -0.4826460000 1 N1_0 N 0.0816868631 0.9457033701 0.1531575659 N 0.6580224000 2 C4_0 C 0.1405999844 0.6954186537 0.1043938174 C3 -0.0094750000 2 C6_0 C 0.0963026758 0.4271691512 0.1515979072 C3 -0.1201610000 2 H7_0 H 0.0019706888 0.4147333410 0.2414959074 H 0.1201610000 0 O0_0 O 0.0333264331 1.0205969798 0.2070901495 O1 -0.3770620000 2 O1_0 O 0.1277038855 1.0236289103 0.0960788528 O1 -0.3770620000 2 C5_0 C 0.1476613600 0.5263326980 0.1032131669 C3 -0.1201610000 2 H4_0 H 0.1780109588 0.7778244532 0.0640483807 H 0.1201610000 0 H6_0 H 0.1004365928 0.2931728333 0.1485947165 H 0.1201610000 0 H5_0 H 0.1918517349 0.4702854714 0.0620701370 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2348 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2831149041 _cell_length_b 7.0266765511 _cell_length_c 20.9280261582 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.5914121949 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7854410523 0.5998217698 0.9866157382 S2 -0.0456008000 3 C8_0 C -0.6829493626 0.7704870234 1.0354073764 C3 0.4517458000 2 C11_0 C -0.8857107571 0.7673196220 0.9353271379 C3 0.0995224000 2 N0_0 N -0.5640209222 0.7281303161 1.0869618902 N -0.5066723000 2 C9_0 C -0.7264675058 0.9515716159 1.0122457658 C3 -0.4854364000 2 C1_0 C -1.0029539820 0.7088470009 0.8784081640 C4 -0.1639421000 3 C10_0 C -0.8417394985 0.9485733861 0.9551524426 C3 -0.1193350000 2 C2_0 C -0.5899648081 0.7167576278 1.1499542495 C3 0.4659746000 2 H0_0 H -0.4458651557 0.7031868803 1.0794971802 H 0.3325750000 0 C0_0 C -0.6574701717 1.1174858271 1.0428326089 C2 0.5043514000 1 H1_0 H -1.1135497978 0.6447486253 0.8929404807 H 0.0677642000 0 H2_0 H -0.9496792637 0.6037140474 0.8484506625 H 0.0677642000 0 H3_0 H -1.0406378405 0.8334572039 0.8486044640 H 0.0677642000 0 H8_0 H -0.8874379288 1.0761534698 0.9294147322 H 0.1201610000 0 C3_0 C -0.4592650888 0.6943647447 1.2013729035 C3 -0.3694294000 2 C7_0 C -0.7489665265 0.7284212658 1.1672468291 C3 -0.1393062000 2 N2_0 N -0.6000339173 1.2543521726 1.0683738933 N -0.4826460000 1 N1_0 N -0.2928445267 0.6842138331 1.1900683064 N 0.6580224000 2 C4_0 C -0.4897197459 0.6861875268 1.2659043634 C3 -0.0094750000 2 C6_0 C -0.7769043913 0.7168810028 1.2308221034 C3 -0.1201610000 2 H7_0 H -0.8508564676 0.7443234019 1.1289918817 H 0.1201610000 0 O0_0 O -0.2594976664 0.6847166317 1.1326180744 O1 -0.3770620000 2 O1_0 O -0.1831083602 0.6747963299 1.2368458246 O1 -0.3770620000 2 C5_0 C -0.6467301127 0.6962910840 1.2809151090 C3 -0.1201610000 2 H4_0 H -0.3862751222 0.6725662031 1.3033777926 H 0.1201610000 0 H6_0 H -0.9022255036 0.7233308241 1.2413101256 H 0.1201610000 0 H5_0 H -0.6679463627 0.6895715832 1.3311418279 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2349 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 29.1938859571 _cell_length_b 4.6824008013 _cell_length_c 23.7537862521 _cell_angle_alpha 90.0000000000 _cell_angle_beta 47.2921265420 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0806404953 -0.4399529616 -0.6352252441 S2 -0.0456008000 3 C8_0 C 0.1075398062 -0.6589998915 -0.7110808767 C3 0.4517458000 2 C11_0 C 0.0147035238 -0.3417024033 -0.6178724687 C3 0.0995224000 2 N0_0 N 0.1629137607 -0.8087705232 -0.7523084937 N -0.5066723000 2 C9_0 C 0.0659393932 -0.6557029060 -0.7216110983 C3 -0.4854364000 2 C1_0 C -0.0314777428 -0.1383460591 -0.5547261030 C4 -0.1639421000 3 C10_0 C 0.0137288719 -0.4708035727 -0.6688629349 C3 -0.1193350000 2 C2_0 C 0.2132238082 -0.7855453984 -0.8298160356 C3 0.4659746000 2 H0_0 H 0.1713494644 -0.9213018459 -0.7230485863 H 0.3325750000 0 C0_0 C 0.0748168799 -0.8304194487 -0.7768743489 C2 0.5043514000 1 H1_0 H -0.0093594478 0.0632012655 -0.5602659450 H 0.0677642000 0 H2_0 H -0.0551389986 -0.2269317656 -0.4978122496 H 0.0677642000 0 H3_0 H -0.0670548483 -0.0865270187 -0.5566094474 H 0.0677642000 0 H8_0 H -0.0228903908 -0.4342118077 -0.6692226204 H 0.1201610000 0 C3_0 C 0.2686779044 -0.9500797356 -0.8683250326 C3 -0.3694294000 2 C7_0 C 0.2133209156 -0.5889017725 -0.8750783407 C3 -0.1393062000 2 N2_0 N 0.0831366221 -0.9796736807 -0.8226306061 N -0.4826460000 1 N1_0 N 0.2741944576 -1.1624954827 -0.8296962836 N 0.6580224000 2 C4_0 C 0.3204753953 -0.9141400013 -0.9469916056 C3 -0.0094750000 2 C6_0 C 0.2645731720 -0.5597630321 -0.9525487618 C3 -0.1201610000 2 H7_0 H 0.1725322486 -0.4547688003 -0.8477319687 H 0.1201610000 0 O0_0 O 0.3255436682 -1.2847945259 -0.8655958950 O1 -0.3770620000 2 O1_0 O 0.2274224636 -1.2220620717 -0.7613769353 O1 -0.3770620000 2 C5_0 C 0.3188767960 -0.7222467134 -0.9897216170 C3 -0.1201610000 2 H4_0 H 0.3612090519 -1.0454692591 -0.9727747843 H 0.1201610000 0 H6_0 H 0.2629358588 -0.4055161293 -0.9854268871 H 0.1201610000 0 H5_0 H 0.3585111775 -0.6965042701 -1.0509632367 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2350 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.4727235538 _cell_length_b 22.0282617257 _cell_length_c 8.4681843392 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6382546194 0.3378052109 0.6107148549 S2 -0.0456008000 3 C8_0 C 0.6315149282 0.2926894262 0.7772898523 C3 0.4517458000 2 C11_0 C 0.6426075132 0.4045371553 0.7196173145 C3 0.0995224000 2 N0_0 N 0.6265090372 0.2306282917 0.7823375419 N -0.5066723000 2 C9_0 C 0.6338275457 0.3291738082 0.9132617117 C3 -0.4854364000 2 C1_0 C 0.6481840317 0.4644878300 0.6382296042 C4 -0.1639421000 3 C10_0 C 0.6400928135 0.3923855851 0.8777913529 C3 -0.1193350000 2 C2_0 C 0.6199039886 0.1878177435 0.6652048179 C3 0.4659746000 2 H0_0 H 0.6306540486 0.2105674407 0.8927937018 H 0.3325750000 0 C0_0 C 0.6314987208 0.3058579478 1.0679089553 C2 0.5043514000 1 H1_0 H 0.6594831975 0.5004340529 0.7262723134 H 0.0677642000 0 H2_0 H 0.5792728600 0.4744426246 0.5729991727 H 0.0677642000 0 H3_0 H 0.7104867951 0.4663677733 0.5543176258 H 0.0677642000 0 H8_0 H 0.6437541850 0.4272379195 0.9684612802 H 0.1201610000 0 C3_0 C 0.6236978708 0.1242892274 0.7032739089 C3 -0.3694294000 2 C7_0 C 0.6097669386 0.2026626365 0.5039404699 C3 -0.1393062000 2 N2_0 N 0.6303518818 0.2871330712 1.1973361313 N -0.4826460000 1 N1_0 N 0.6364405612 0.1027572075 0.8615812090 N 0.6580224000 2 C4_0 C 0.6159618920 0.0798704230 0.5844350351 C3 -0.0094750000 2 C6_0 C 0.6031552266 0.1582939774 0.3888441527 C3 -0.1201610000 2 H7_0 H 0.6070298203 0.2495988609 0.4647425692 H 0.1201610000 0 O0_0 O 0.6351922408 0.1401840502 0.9750348328 O1 -0.3770620000 2 O1_0 O 0.6490094112 0.0472804121 0.8854025608 O1 -0.3770620000 2 C5_0 C 0.6053915730 0.0963864640 0.4280436824 C3 -0.1201610000 2 H4_0 H 0.6185595629 0.0323529823 0.6188480901 H 0.1201610000 0 H6_0 H 0.5966759653 0.1724773607 0.2660989112 H 0.1201610000 0 H5_0 H 0.5998697035 0.0616392587 0.3371535469 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2351 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 18.5873551211 _cell_length_b 7.2637685955 _cell_length_c 18.5735986611 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0946988031 0.6932537997 0.3062962956 S2 -0.0456008000 3 C8_0 C -0.1722403384 0.7290086057 0.3557427688 C3 0.4517458000 2 C11_0 C -0.1421030411 0.6193804058 0.2306386897 C3 0.0995224000 2 N0_0 N -0.1774157714 0.8002259337 0.4236567754 N -0.5066723000 2 C9_0 C -0.2327447598 0.6874047778 0.3136549241 C3 -0.4854364000 2 C1_0 C -0.1034540843 0.5574501494 0.1645648298 C4 -0.1639421000 3 C10_0 C -0.2145449017 0.6253374454 0.2430639781 C3 -0.1193350000 2 C2_0 C -0.1282282093 0.8183913063 0.4777509851 C3 0.4659746000 2 H0_0 H -0.2273228453 0.8500756904 0.4391752145 H 0.3325750000 0 C0_0 C -0.3032445114 0.7102981013 0.3400487937 C2 0.5043514000 1 H1_0 H -0.0635138155 0.4501051640 0.1764690840 H 0.0677642000 0 H2_0 H -0.0751091872 0.6715283956 0.1378312492 H 0.0677642000 0 H3_0 H -0.1424553176 0.5009134382 0.1261542416 H 0.0677642000 0 H8_0 H -0.2540990654 0.5836270272 0.2031819567 H 0.1201610000 0 C3_0 C -0.1462965639 0.9202241052 0.5413055489 C3 -0.3694294000 2 C7_0 C -0.0588322414 0.7392379922 0.4750755206 C3 -0.1393062000 2 N2_0 N -0.3609769520 0.7317803591 0.3639331970 N -0.4826460000 1 N1_0 N -0.2151910746 1.0048060589 0.5510299426 N 0.6580224000 2 C4_0 C -0.0962451840 0.9412484435 0.5974488261 C3 -0.0094750000 2 C6_0 C -0.0103322741 0.7619126523 0.5308552911 C3 -0.1201610000 2 H7_0 H -0.0440678264 0.6552185677 0.4288668578 H 0.1201610000 0 O0_0 O -0.2249948893 1.1092246262 0.6035169761 O1 -0.3770620000 2 O1_0 O -0.2652477858 0.9721444283 0.5065036687 O1 -0.3770620000 2 C5_0 C -0.0285357887 0.8641612817 0.5925135589 C3 -0.1201610000 2 H4_0 H -0.1130868732 1.0185087694 0.6447214710 H 0.1201610000 0 H6_0 H 0.0428831580 0.6992896418 0.5274620157 H 0.1201610000 0 H5_0 H 0.0107565945 0.8797437832 0.6355359947 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2352 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.4238041260 _cell_length_b 25.6952196007 _cell_length_c 15.3854428421 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.1695926743 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3478175042 -0.1123736786 0.6353533079 S2 -0.0456008000 3 C8_0 C -0.2564327085 -0.1036941240 0.7603377850 C3 0.4517458000 2 C11_0 C -0.3380493042 -0.1797611645 0.6450526490 C3 0.0995224000 2 N0_0 N -0.2338713546 -0.0570845193 0.8074872971 N -0.5066723000 2 C9_0 C -0.2186502060 -0.1521492922 0.8080970483 C3 -0.4854364000 2 C1_0 C -0.4037578896 -0.2119706043 0.5544578147 C4 -0.1639421000 3 C10_0 C -0.2663134601 -0.1948230462 0.7410318162 C3 -0.1193350000 2 C2_0 C -0.2444370330 -0.0067669252 0.7759591244 C3 0.4659746000 2 H0_0 H -0.2116537151 -0.0583229810 0.8792712097 H 0.3325750000 0 C0_0 C -0.1473695912 -0.1576118959 0.9103076548 C2 0.5043514000 1 H1_0 H -0.3112290894 -0.2036709561 0.5174464937 H 0.0677642000 0 H2_0 H -0.5649504039 -0.2046106241 0.5013436846 H 0.0677642000 0 H3_0 H -0.3896724007 -0.2534788869 0.5732389630 H 0.0677642000 0 H8_0 H -0.2472050021 -0.2353203137 0.7645034379 H 0.1201610000 0 C3_0 C -0.2363624833 0.0354913425 0.8387261315 C3 -0.3694294000 2 C7_0 C -0.2604324007 0.0066879105 0.6834970893 C3 -0.1393062000 2 N2_0 N -0.0900369114 -0.1623497544 0.9951383641 N -0.4826460000 1 N1_0 N -0.2265756641 0.0274665642 0.9329582647 N 0.6580224000 2 C4_0 C -0.2402578783 0.0874879241 0.8094803899 C3 -0.0094750000 2 C6_0 C -0.2676295025 0.0581704055 0.6553945231 C3 -0.1201610000 2 H7_0 H -0.2612425143 -0.0233181580 0.6333873432 H 0.1201610000 0 O0_0 O -0.2272783265 0.0655446076 0.9826940253 O1 -0.3770620000 2 O1_0 O -0.2180992769 -0.0186872825 0.9644476631 O1 -0.3770620000 2 C5_0 C -0.2568646371 0.0990025862 0.7183583870 C3 -0.1201610000 2 H4_0 H -0.2268922096 0.1177653937 0.8615513131 H 0.1201610000 0 H6_0 H -0.2773662017 0.0663014634 0.5838340539 H 0.1201610000 0 H5_0 H -0.2587951799 0.1393150070 0.6960139507 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2353 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.5036688265 _cell_length_b 11.6314305148 _cell_length_c 11.8696877217 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.7560205614 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3757358398 0.8263002770 0.3206962453 S2 -0.0456008000 3 C8_0 C -0.6373549117 0.7252755818 0.2616378980 C3 0.4517458000 2 C11_0 C -0.4410348881 0.9116795335 0.1990669865 C3 0.0995224000 2 N0_0 N -0.7056392751 0.6352253644 0.3283259013 N -0.5066723000 2 C9_0 C -0.7669715691 0.7553335388 0.1491750131 C3 -0.4854364000 2 C1_0 C -0.2783239549 1.0230863068 0.1968566136 C4 -0.1639421000 3 C10_0 C -0.6523160249 0.8619254228 0.1148091602 C3 -0.1193350000 2 C2_0 C -0.7441071883 0.5220136242 0.2967425888 C3 0.4659746000 2 H0_0 H -0.7563262377 0.6520259273 0.4077531999 H 0.3325750000 0 C0_0 C -0.9979382241 0.6899405187 0.0819552684 C2 0.5043514000 1 H1_0 H -0.0348720690 1.0093390156 0.2013972028 H 0.0677642000 0 H2_0 H -0.3042672597 1.0776170536 0.2701091697 H 0.0677642000 0 H3_0 H -0.3686828335 1.0690378543 0.1171911404 H 0.0677642000 0 H8_0 H -0.7331699466 0.9024434287 0.0321154729 H 0.1201610000 0 C3_0 C -0.8895620643 0.4430452812 0.3610244563 C3 -0.3694294000 2 C7_0 C -0.6365281109 0.4783150274 0.2007738930 C3 -0.1393062000 2 N2_0 N -1.1898624433 0.6339025767 0.0284205844 N -0.4826460000 1 N1_0 N -1.0177691805 0.4793129004 0.4570868084 N 0.6580224000 2 C4_0 C -0.9175616689 0.3261303168 0.3307642130 C3 -0.0094750000 2 C6_0 C -0.6672422414 0.3632150319 0.1721493263 C3 -0.1201610000 2 H7_0 H -0.5218974258 0.5363560917 0.1508092984 H 0.1201610000 0 O0_0 O -0.9537251497 0.5782774882 0.4997514798 O1 -0.3770620000 2 O1_0 O -1.1901875542 0.4130501181 0.4966545709 O1 -0.3770620000 2 C5_0 C -0.8066199706 0.2859443019 0.2372600847 C3 -0.1201610000 2 H4_0 H -1.0268236466 0.2689984787 0.3830622354 H 0.1201610000 0 H6_0 H -0.5783798737 0.3314626446 0.0986605477 H 0.1201610000 0 H5_0 H -0.8264191893 0.1954527295 0.2139738037 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2354 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3568273884 _cell_length_b 16.2677525668 _cell_length_c 10.1404425774 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9070798861 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1147683750 0.6467780090 0.7917604653 S2 -0.0456008000 3 C8_0 C -0.1577871266 0.5522686756 0.8672472167 C3 0.4517458000 2 C11_0 C 0.0118527972 0.6040119617 0.6523392172 C3 0.0995224000 2 N0_0 N -0.2566880303 0.5360209440 0.9882541772 N -0.5066723000 2 C9_0 C -0.0725213844 0.4899092752 0.7861962460 C3 -0.4854364000 2 C1_0 C 0.0927166760 0.6558689639 0.5391462584 C4 -0.1639421000 3 C10_0 C 0.0231032341 0.5205747563 0.6652615029 C3 -0.1193350000 2 C2_0 C -0.3447932039 0.5862507991 1.0840265549 C3 0.4659746000 2 H0_0 H -0.2636117378 0.4750240652 1.0185434626 H 0.3325750000 0 C0_0 C -0.0779553018 0.4063936450 0.8222696138 C2 0.5043514000 1 H1_0 H -0.0102948688 0.6942786628 0.4988977046 H 0.0677642000 0 H2_0 H 0.1559855260 0.6157569560 0.4596671300 H 0.0677642000 0 H3_0 H 0.1963668602 0.6982574974 0.5686808373 H 0.0677642000 0 H8_0 H 0.0990287882 0.4814468185 0.5907758369 H 0.1201610000 0 C3_0 C -0.4194569500 0.5528998146 1.2102657413 C3 -0.3694294000 2 C7_0 C -0.3656821587 0.6717094841 1.0661581978 C3 -0.1393062000 2 N2_0 N -0.0795837870 0.3368407872 0.8520206685 N -0.4826460000 1 N1_0 N -0.4216009977 0.4663714574 1.2383483362 N 0.6580224000 2 C4_0 C -0.4971548079 0.6048471580 1.3130383331 C3 -0.0094750000 2 C6_0 C -0.4479385746 0.7213622132 1.1669881501 C3 -0.1201610000 2 H7_0 H -0.3180451669 0.6992773379 0.9705134456 H 0.1201610000 0 O0_0 O -0.3562916418 0.4165320449 1.1485766820 O1 -0.3770620000 2 O1_0 O -0.4897107738 0.4414769124 1.3500569032 O1 -0.3770620000 2 C5_0 C -0.5114677415 0.6883634481 1.2924033465 C3 -0.1201610000 2 H4_0 H -0.5459643859 0.5766778947 1.4081716591 H 0.1201610000 0 H6_0 H -0.4632411105 0.7870208688 1.1491784022 H 0.1201610000 0 H5_0 H -0.5753991287 0.7282830534 1.3710132119 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2355 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.8238854020 _cell_length_b 11.6213382087 _cell_length_c 13.8446323342 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.2639927787 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5405618338 -0.0113931494 -0.2124636838 S2 -0.0456008000 3 C8_0 C -0.6727412376 -0.1188864206 -0.2970032421 C3 0.4517458000 2 C11_0 C -0.6997679327 0.0974914812 -0.2939551161 C3 0.0995224000 2 N0_0 N -0.6100511198 -0.2343796674 -0.2839611455 N -0.5066723000 2 C9_0 C -0.8344039601 -0.0706980704 -0.3860157485 C3 -0.4854364000 2 C1_0 C -0.6696760138 0.2197880946 -0.2619670557 C4 -0.1639421000 3 C10_0 C -0.8458621737 0.0521397186 -0.3826416315 C3 -0.1193350000 2 C2_0 C -0.4771111349 -0.2952147437 -0.2012138212 C3 0.4659746000 2 H0_0 H -0.6382315981 -0.2858642090 -0.3458917221 H 0.3325750000 0 C0_0 C -0.9640111904 -0.1378795276 -0.4690138909 C2 0.5043514000 1 H1_0 H -0.7762945244 0.2331534486 -0.1936431263 H 0.0677642000 0 H2_0 H -0.8149542240 0.2750597121 -0.3187914585 H 0.0677642000 0 H3_0 H -0.3930929069 0.2493498864 -0.2481327111 H 0.0677642000 0 H8_0 H -0.9636354916 0.1044612578 -0.4446008097 H 0.1201610000 0 C3_0 C -0.3466161841 -0.4098581444 -0.2084744603 C3 -0.3694294000 2 C7_0 C -0.4623601580 -0.2501115406 -0.1059192374 C3 -0.1393062000 2 N2_0 N -1.0702221601 -0.1946644975 -0.5374068923 N -0.4826460000 1 N1_0 N -0.3604659986 -0.4670637970 -0.3005104808 N 0.6580224000 2 C4_0 C -0.1936971857 -0.4711457450 -0.1247396055 C3 -0.0094750000 2 C6_0 C -0.3194873812 -0.3133144625 -0.0242110993 C3 -0.1201610000 2 H7_0 H -0.5801244944 -0.1664406904 -0.0965095809 H 0.1201610000 0 O0_0 O -0.5388866544 -0.4228372524 -0.3765286681 O1 -0.3770620000 2 O1_0 O -0.1969905753 -0.5594929066 -0.3037127559 O1 -0.3770620000 2 C5_0 C -0.1756455624 -0.4231557833 -0.0330171503 C3 -0.1201610000 2 H4_0 H -0.0953102872 -0.5576039990 -0.1340793379 H 0.1201610000 0 H6_0 H -0.3252380153 -0.2780320508 0.0484911204 H 0.1201610000 0 H5_0 H -0.0589048577 -0.4710514486 0.0314859807 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2356 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 11.9100308653 _cell_length_b 4.0115599653 _cell_length_c 25.3978746146 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.7060295529 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5214935912 0.9321645637 0.9275864301 S2 -0.0456008000 3 C8_0 C 0.4016583899 1.1308512888 0.8870957433 C3 0.4517458000 2 C11_0 C 0.5934683766 0.9190168904 0.8763134545 C3 0.0995224000 2 N0_0 N 0.3169979105 1.2360326945 0.9117185843 N -0.5066723000 2 C9_0 C 0.4163750636 1.1811377004 0.8347755263 C3 -0.4854364000 2 C1_0 C 0.7132139158 0.7814931505 0.8860446420 C4 -0.1639421000 3 C10_0 C 0.5258005278 1.0558341887 0.8295560910 C3 -0.1193350000 2 C2_0 C 0.1985269837 1.2430840006 0.8921647460 C3 0.4659746000 2 H0_0 H 0.3425257479 1.3294465639 0.9508551065 H 0.3325750000 0 C0_0 C 0.3391367514 1.3592219777 0.7928353461 C2 0.5043514000 1 H1_0 H 0.7193739699 0.5314859851 0.9041134119 H 0.0677642000 0 H2_0 H 0.7765648819 0.9397005840 0.9143609394 H 0.0677642000 0 H3_0 H 0.7374404742 0.7662026556 0.8472122999 H 0.0677642000 0 H8_0 H 0.5548931874 1.0754464556 0.7924099942 H 0.1201610000 0 C3_0 C 0.1280241114 1.4056115683 0.9225484568 C3 -0.3694294000 2 C7_0 C 0.1407124383 1.0859220729 0.8430038119 C3 -0.1393062000 2 N2_0 N 0.2775075054 1.5099312101 0.7575664481 N -0.4826460000 1 N1_0 N 0.1767064074 1.5722715775 0.9730873332 N 0.6580224000 2 C4_0 C 0.0065987194 1.4132411694 0.9031977831 C3 -0.0094750000 2 C6_0 C 0.0209500555 1.0950028690 0.8250181213 C3 -0.1201610000 2 H7_0 H 0.1913715921 0.9493707055 0.8199552741 H 0.1201610000 0 O0_0 O 0.2854858705 1.5533192144 0.9943617807 O1 -0.3770620000 2 O1_0 O 0.1126839449 1.7358875375 0.9952612094 O1 -0.3770620000 2 C5_0 C -0.0470608067 1.2621290985 0.8545062410 C3 -0.1201610000 2 H4_0 H -0.0423564074 1.5400495434 0.9279634930 H 0.1201610000 0 H6_0 H -0.0221297400 0.9641272365 0.7878133944 H 0.1201610000 0 H5_0 H -0.1408462023 1.2720154416 0.8387757357 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2357 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.7061055010 _cell_length_b 7.0142886882 _cell_length_c 16.0987383934 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.9099632004 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3239304237 0.8337257827 0.6477189144 S2 -0.0456008000 3 C8_0 C -0.2918712915 0.9868662284 0.5759916441 C3 0.4517458000 2 C11_0 C -0.4302295508 0.9908206477 0.6599364886 C3 0.0995224000 2 N0_0 N -0.2182764422 0.9378886871 0.5310806614 N -0.5066723000 2 C9_0 C -0.3620604501 1.1543906954 0.5625497136 C3 -0.4854364000 2 C1_0 C -0.4964097671 0.9389476569 0.7182364424 C4 -0.1639421000 3 C10_0 C -0.4412854988 1.1539749260 0.6101879186 C3 -0.1193350000 2 C2_0 C -0.1030574828 0.8490262672 0.5673513370 C3 0.4659746000 2 H0_0 H -0.2556174462 0.9483267820 0.4607641880 H 0.3325750000 0 C0_0 C -0.3549401651 1.3085854323 0.5083938720 C2 0.5043514000 1 H1_0 H -0.4300007227 0.9195389356 0.7903336529 H 0.0677642000 0 H2_0 H -0.5502613418 0.8061780459 0.6945968843 H 0.0677642000 0 H3_0 H -0.5631331287 1.0512492823 0.7149727216 H 0.0677642000 0 H8_0 H -0.5038928709 1.2718024154 0.6063695608 H 0.1201610000 0 C3_0 C -0.0459296050 0.7814946423 0.5100159474 C3 -0.3694294000 2 C7_0 C -0.0325323778 0.8300461795 0.6629275086 C3 -0.1393062000 2 N2_0 N -0.3494784576 1.4379701628 0.4641936989 N -0.4826460000 1 N1_0 N -0.1078652327 0.7912245324 0.4116668427 N 0.6580224000 2 C4_0 C 0.0756957162 0.7020988120 0.5481566435 C3 -0.0094750000 2 C6_0 C 0.0871527429 0.7524657194 0.6990223225 C3 -0.1201610000 2 H7_0 H -0.0718428457 0.8816075961 0.7091043791 H 0.1201610000 0 O0_0 O -0.2189173843 0.8566861167 0.3736552284 O1 -0.3770620000 2 O1_0 O -0.0514765026 0.7340801450 0.3660698233 O1 -0.3770620000 2 C5_0 C 0.1424169642 0.6876215307 0.6418385598 C3 -0.1201610000 2 H4_0 H 0.1150678324 0.6528271472 0.5017559342 H 0.1201610000 0 H6_0 H 0.1390760262 0.7442745014 0.7732298056 H 0.1201610000 0 H5_0 H 0.2365547053 0.6264281448 0.6704962849 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2358 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 6.8038349968 _cell_length_b 15.3541873596 _cell_length_c 24.1296001432 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.6207009360 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3802259228 -0.2975188918 0.8805565973 S2 -0.0456008000 3 C8_0 C 0.3761670570 -0.1866906848 0.8696022818 C3 0.4517458000 2 C11_0 C 0.4572419173 -0.2866891155 0.9533877339 C3 0.0995224000 2 N0_0 N 0.3267905774 -0.1442734772 0.8188330413 N -0.5066723000 2 C9_0 C 0.4324515062 -0.1425086714 0.9214445289 C3 -0.4854364000 2 C1_0 C 0.4901902692 -0.3670292746 0.9889681249 C4 -0.1639421000 3 C10_0 C 0.4779605089 -0.2007279482 0.9686519454 C3 -0.1193350000 2 C2_0 C 0.2667349256 -0.1728192640 0.7642258124 C3 0.4659746000 2 H0_0 H 0.3319669143 -0.0766261041 0.8202386939 H 0.3325750000 0 C0_0 C 0.4402634005 -0.0507366139 0.9248791348 C2 0.5043514000 1 H1_0 H 0.6115511488 -0.4073975159 0.9785807200 H 0.0677642000 0 H2_0 H 0.3539592718 -0.4074195065 0.9831271294 H 0.0677642000 0 H3_0 H 0.5318501102 -0.3490232377 1.0337496244 H 0.0677642000 0 H8_0 H 0.5232191504 -0.1776330224 1.0120238103 H 0.1201610000 0 C3_0 C 0.2161714682 -0.1104702702 0.7191686967 C3 -0.3694294000 2 C7_0 C 0.2504470506 -0.2616175438 0.7486305048 C3 -0.1393062000 2 N2_0 N 0.4445969004 0.0256044420 0.9263244258 N -0.4826460000 1 N1_0 N 0.2276261786 -0.0184593325 0.7286352016 N 0.6580224000 2 C4_0 C 0.1522319213 -0.1374533389 0.6626948811 C3 -0.0094750000 2 C6_0 C 0.1880231103 -0.2867383126 0.6928137280 C3 -0.1201610000 2 H7_0 H 0.2872858236 -0.3126217459 0.7803289557 H 0.1201610000 0 O0_0 O 0.2931083466 0.0098449549 0.7784405499 O1 -0.3770620000 2 O1_0 O 0.1742175227 0.0323684850 0.6882077317 O1 -0.3770620000 2 C5_0 C 0.1381104590 -0.2248032662 0.6493659244 C3 -0.1201610000 2 H4_0 H 0.1160090555 -0.0869383461 0.6306274646 H 0.1201610000 0 H6_0 H 0.1782224833 -0.3560058829 0.6830938885 H 0.1201610000 0 H5_0 H 0.0897427825 -0.2461256509 0.6057279205 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2359 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1935300559 _cell_length_b 8.0239663534 _cell_length_c 36.5625703736 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.1565111325 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1916978366 0.7446399840 0.1602385134 S2 -0.0456008000 3 C8_0 C 0.0156901285 0.7193202306 0.1473602303 C3 0.4517458000 2 C11_0 C -0.1583436167 0.8709262293 0.1974532642 C3 0.0995224000 2 N0_0 N 0.0874464642 0.6266697183 0.1187018538 N -0.5066723000 2 C9_0 C 0.1071741661 0.8070729538 0.1714968853 C3 -0.4854364000 2 C1_0 C -0.2984792961 0.9372817796 0.2225764032 C4 -0.1639421000 3 C10_0 C 0.0059154569 0.8926862929 0.1994925180 C3 -0.1193350000 2 C2_0 C 0.0235042715 0.5376993991 0.0915093654 C3 0.4659746000 2 H0_0 H 0.2143635753 0.6172979631 0.1164861650 H 0.3325750000 0 C0_0 C 0.2795627534 0.8032362753 0.1693818114 C2 0.5043514000 1 H1_0 H -0.2594356307 1.0479353070 0.2370780419 H 0.0677642000 0 H2_0 H -0.3433693851 0.8448230297 0.2434882020 H 0.0677642000 0 H3_0 H -0.4027643559 0.9720583964 0.2076278714 H 0.0677642000 0 H8_0 H 0.0560193931 0.9696238101 0.2200919567 H 0.1201610000 0 C3_0 C 0.1309214946 0.4480071111 0.0649416452 C3 -0.3694294000 2 C7_0 C -0.1461186280 0.5292150878 0.0875281161 C3 -0.1393062000 2 N2_0 N 0.4228734696 0.7972209964 0.1682707892 N -0.4826460000 1 N1_0 N 0.3062348113 0.4497601116 0.0647636838 N 0.6580224000 2 C4_0 C 0.0673112158 0.3531882111 0.0373835440 C3 -0.0094750000 2 C6_0 C -0.2061174297 0.4365703488 0.0598638447 C3 -0.1201610000 2 H7_0 H -0.2335936095 0.5967460620 0.1063970927 H 0.1201610000 0 O0_0 O 0.3707988841 0.5238684185 0.0903622071 O1 -0.3770620000 2 O1_0 O 0.3926287047 0.3778288105 0.0394933001 O1 -0.3770620000 2 C5_0 C -0.0993114905 0.3464431221 0.0347820813 C3 -0.1201610000 2 H4_0 H 0.1520055628 0.2850472735 0.0181195279 H 0.1201610000 0 H6_0 H -0.3380869225 0.4344352666 0.0579248231 H 0.1201610000 0 H5_0 H -0.1449969183 0.2714119618 0.0132303004 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2360 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.2833701861 _cell_length_b 10.5090587922 _cell_length_c 14.6126182247 _cell_angle_alpha 90.0000000000 _cell_angle_beta 130.7709209126 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3271017077 0.3564566197 -0.9798584075 S2 -0.0456008000 3 C8_0 C -1.1546742538 0.2650516488 -0.9357539053 C3 0.4517458000 2 C11_0 C -1.4609115020 0.2254395353 -1.0295872989 C3 0.0995224000 2 N0_0 N -0.9966960725 0.3074291214 -0.8909031259 N -0.5066723000 2 C9_0 C -1.2009318913 0.1359706948 -0.9579676175 C3 -0.4854364000 2 C1_0 C -1.6380660625 0.2433179196 -1.0747295226 C4 -0.1639421000 3 C10_0 C -1.3758998682 0.1158500130 -1.0132477289 C3 -0.1193350000 2 C2_0 C -0.9264683700 0.4271696073 -0.8599665077 C3 0.4659746000 2 H0_0 H -0.9168294785 0.2414842952 -0.8855591287 H 0.3325750000 0 C0_0 C -1.0799759933 0.0384960488 -0.9177176609 C2 0.5043514000 1 H1_0 H -1.7083162995 0.3172191068 -1.1448939166 H 0.0677642000 0 H2_0 H -1.6342981375 0.2711548037 -1.0002193139 H 0.0677642000 0 H3_0 H -1.7106012111 0.1542030690 -1.1134682384 H 0.0677642000 0 H8_0 H -1.4350967544 0.0221749491 -1.0392029970 H 0.1201610000 0 C3_0 C -0.7642532141 0.4496744307 -0.8289877941 C3 -0.3694294000 2 C7_0 C -1.0082095578 0.5339576407 -0.8581401162 C3 -0.1393062000 2 N2_0 N -0.9748575198 -0.0406027852 -0.8767213595 N -0.4826460000 1 N1_0 N -0.6722033693 0.3515847552 -0.8339198596 N 0.6580224000 2 C4_0 C -0.6900014082 0.5718810119 -0.7953181256 C3 -0.0094750000 2 C6_0 C -0.9355846159 0.6540045577 -0.8286859959 C3 -0.1201610000 2 H7_0 H -1.1291825344 0.5217550191 -0.8777976059 H 0.1201610000 0 O0_0 O -0.7240212397 0.2372363734 -0.8526125752 O1 -0.3770620000 2 O1_0 O -0.5444352638 0.3807459903 -0.8221006539 O1 -0.3770620000 2 C5_0 C -0.7749487948 0.6741034355 -0.7958611233 C3 -0.1201610000 2 H4_0 H -0.5645256591 0.5833938987 -0.7693582359 H 0.1201610000 0 H6_0 H -1.0035328571 0.7348198078 -0.8305141191 H 0.1201610000 0 H5_0 H -0.7183592805 0.7686752563 -0.7715476943 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2361 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9885334673 _cell_length_b 9.2859680142 _cell_length_c 10.0674666930 _cell_angle_alpha 66.3737127483 _cell_angle_beta 111.7992679658 _cell_angle_gamma 116.2537405512 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2476139319 0.9102400072 0.7328582467 S2 -0.0456008000 3 C8_0 C 0.2315582113 0.7420735010 0.6891598295 C3 0.4517458000 2 C11_0 C 0.2515629402 1.0405928266 0.5532079100 C3 0.0995224000 2 N0_0 N 0.2098554004 0.5887621331 0.7967221401 N -0.5066723000 2 C9_0 C 0.2323881025 0.7877309121 0.5389281640 C3 -0.4854364000 2 C1_0 C 0.2584977874 1.2159894545 0.5127908499 C4 -0.1639421000 3 C10_0 C 0.2446489594 0.9583281718 0.4635378148 C3 -0.1193350000 2 C2_0 C 0.3030802046 0.4812549119 0.8297050506 C3 0.4659746000 2 H0_0 H 0.1115535873 0.5444226156 0.8595083793 H 0.3325750000 0 C0_0 C 0.2105714249 0.6782782548 0.4639834740 C2 0.5043514000 1 H1_0 H 0.4060357458 1.3024900834 0.5400801032 H 0.0677642000 0 H2_0 H 0.1740846554 1.2259714020 0.5711907748 H 0.0677642000 0 H3_0 H 0.1987138189 1.2590873460 0.3926620605 H 0.0677642000 0 H8_0 H 0.2398287765 1.0143288431 0.3448124247 H 0.1201610000 0 C3_0 C 0.2510155968 0.3165307469 0.9305468015 C3 -0.3694294000 2 C7_0 C 0.4609203532 0.5302966226 0.7695783713 C3 -0.1393062000 2 N2_0 N 0.1942478520 0.5913170016 0.3986739732 N -0.4826460000 1 N1_0 N 0.1059321761 0.2566967625 1.0100249645 N 0.6580224000 2 C4_0 C 0.3473228900 0.2073509482 0.9604654299 C3 -0.0094750000 2 C6_0 C 0.5564150059 0.4229107650 0.8026793602 C3 -0.1201610000 2 H7_0 H 0.5083539360 0.6572273766 0.6974964042 H 0.1201610000 0 O0_0 O 0.0177680439 0.3513509880 0.9895544740 O1 -0.3770620000 2 O1_0 O 0.0715413824 0.1135561245 1.0997620788 O1 -0.3770620000 2 C5_0 C 0.4979096216 0.2588142960 0.8969360621 C3 -0.1201610000 2 H4_0 H 0.2991808282 0.0826797867 1.0357528968 H 0.1201610000 0 H6_0 H 0.6775315213 0.4644243592 0.7545515195 H 0.1201610000 0 H5_0 H 0.5737571614 0.1751319715 0.9212429430 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2362 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.9752280324 _cell_length_b 8.2915592196 _cell_length_c 21.3220060064 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.5767809046 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8359823824 0.7159480875 -0.3362476185 S2 -0.0456008000 3 C8_0 C -0.7993877475 0.9009333388 -0.3010697765 C3 0.4517458000 2 C11_0 C -0.8965765151 0.8012526459 -0.4083971276 C3 0.0995224000 2 N0_0 N -0.7389859349 0.9300781423 -0.2405683533 N -0.5066723000 2 C9_0 C -0.8366019230 1.0254119474 -0.3444142307 C3 -0.4854364000 2 C1_0 C -0.9499560746 0.6940458878 -0.4623772862 C4 -0.1639421000 3 C10_0 C -0.8897279553 0.9660241903 -0.4053060905 C3 -0.1193350000 2 C2_0 C -0.6921135233 0.8298789160 -0.1915193038 C3 0.4659746000 2 H0_0 H -0.7235887166 1.0502937917 -0.2276163871 H 0.3325750000 0 C0_0 C -0.8216089642 1.1889928343 -0.3271582609 C2 0.5043514000 1 H1_0 H -0.9159512698 0.7526910365 -0.5068581599 H 0.0677642000 0 H2_0 H -1.1041690302 0.6653448684 -0.4634596144 H 0.0677642000 0 H3_0 H -0.8697082556 0.5801305780 -0.4602417440 H 0.0677642000 0 H8_0 H -0.9208044245 1.0446499694 -0.4451250961 H 0.1201610000 0 C3_0 C -0.6338216680 0.8971580111 -0.1318309679 C3 -0.3694294000 2 C7_0 C -0.6974915308 0.6596715874 -0.1958437267 C3 -0.1393062000 2 N2_0 N -0.8085955757 1.3229502491 -0.3100167711 N -0.4826460000 1 N1_0 N -0.6182581662 1.0666802659 -0.1214677205 N 0.6580224000 2 C4_0 C -0.5867354079 0.7966339025 -0.0804790705 C3 -0.0094750000 2 C6_0 C -0.6516932853 0.5631121381 -0.1447576859 C3 -0.1201610000 2 H7_0 H -0.7388684981 0.6009049419 -0.2397935924 H 0.1201610000 0 O0_0 O -0.6569811595 1.1634199116 -0.1663705769 O1 -0.3770620000 2 O1_0 O -0.5671277584 1.1187885208 -0.0685275176 O1 -0.3770620000 2 C5_0 C -0.5967445523 0.6311244936 -0.0864935093 C3 -0.1201610000 2 H4_0 H -0.5420100044 0.8534040202 -0.0364519618 H 0.1201610000 0 H6_0 H -0.6580146232 0.4323965774 -0.1500787094 H 0.1201610000 0 H5_0 H -0.5603594410 0.5534861361 -0.0467109752 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2363 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 11.1789388642 _cell_length_b 13.8112865690 _cell_length_c 15.7559955628 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9579602865 0.8735924593 0.0558785835 S2 -0.0456008000 3 C8_0 C 0.9350255605 0.8594303232 0.1633335109 C3 0.4517458000 2 C11_0 C 1.1120506652 0.8618052296 0.0650997642 C3 0.0995224000 2 N0_0 N 0.8274238378 0.8655043759 0.2050782557 N -0.5066723000 2 C9_0 C 1.0445132461 0.8452092521 0.2051345473 C3 -0.4854364000 2 C1_0 C 1.1886147589 0.8692468221 -0.0121332399 C4 -0.1639421000 3 C10_0 C 1.1440129910 0.8472699653 0.1480723806 C3 -0.1193350000 2 C2_0 C 0.7137700842 0.8799485210 0.1749597604 C3 0.4659746000 2 H0_0 H 0.8294047058 0.8660066689 0.2708754242 H 0.3325750000 0 C0_0 C 1.0520119761 0.8314322255 0.2935449002 C2 0.5043514000 1 H1_0 H 1.2796573834 0.8444614756 0.0015698666 H 0.0677642000 0 H2_0 H 1.1936507534 0.9444223508 -0.0349350078 H 0.0677642000 0 H3_0 H 1.1531889827 0.8248232120 -0.0641866660 H 0.0677642000 0 H8_0 H 1.2360277849 0.8373292761 0.1686996489 H 0.1201610000 0 C3_0 C 0.6173045419 0.8987861107 0.2326323836 C3 -0.3694294000 2 C7_0 C 0.6842943768 0.8764320068 0.0876786065 C3 -0.1393062000 2 N2_0 N 1.0544622009 0.8202260681 0.3672698406 N -0.4826460000 1 N1_0 N 0.6323140199 0.9004645516 0.3231439402 N 0.6580224000 2 C4_0 C 0.5013694816 0.9177336480 0.2023628135 C3 -0.0094750000 2 C6_0 C 0.5693502355 0.8946466134 0.0592234728 C3 -0.1201610000 2 H7_0 H 0.7517073243 0.8569453862 0.0409500964 H 0.1201610000 0 O0_0 O 0.5436767981 0.9165030748 0.3685979828 O1 -0.3770620000 2 O1_0 O 0.7353205567 0.8857289925 0.3547215844 O1 -0.3770620000 2 C5_0 C 0.4772056715 0.9174386114 0.1164781845 C3 -0.1201610000 2 H4_0 H 0.4323764261 0.9327617915 0.2492288877 H 0.1201610000 0 H6_0 H 0.5502972937 0.8892283329 -0.0084903709 H 0.1201610000 0 H5_0 H 0.3877695897 0.9344926912 0.0937050034 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2364 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 42.5841335163 _cell_length_b 3.8324886887 _cell_length_c 7.3966316624 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.1917342763 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3358848193 1.1774601447 0.2585242708 S2 -0.0456008000 3 C8_0 C 0.3460917501 1.3276594866 0.0509448112 C3 0.4517458000 2 C11_0 C 0.2962868814 1.2701658860 0.2046662400 C3 0.0995224000 2 N0_0 N 0.3758314125 1.3023021030 -0.0075136514 N -0.5066723000 2 C9_0 C 0.3194589971 1.4455813763 -0.0556420140 C3 -0.4854364000 2 C1_0 C 0.2727450045 1.2045617562 0.3381687295 C4 -0.1639421000 3 C10_0 C 0.2912451282 1.4082641903 0.0337474661 C3 -0.1193350000 2 C2_0 C 0.4043245692 1.3267379803 0.0949713160 C3 0.4659746000 2 H0_0 H 0.3780401259 1.2276474785 -0.1397824507 H 0.3325750000 0 C0_0 C 0.3209631164 1.5993335515 -0.2278089921 C2 0.5043514000 1 H1_0 H 0.2806108057 1.3167182001 0.4711370469 H 0.0677642000 0 H2_0 H 0.2691830770 0.9242859885 0.3591582623 H 0.0677642000 0 H3_0 H 0.2499939705 1.3219508019 0.2899636556 H 0.0677642000 0 H8_0 H 0.2681518793 1.4900775124 -0.0260678868 H 0.1201610000 0 C3_0 C 0.4328769062 1.2110746503 0.0260728574 C3 -0.3694294000 2 C7_0 C 0.4068106800 1.4712410513 0.2714421299 C3 -0.1393062000 2 N2_0 N 0.3220645224 1.7349436122 -0.3690137841 N -0.4826460000 1 N1_0 N 0.4334877271 1.0594008213 -0.1511601571 N 0.6580224000 2 C4_0 C 0.4617485769 1.2354425243 0.1333097803 C3 -0.0094750000 2 C6_0 C 0.4355453015 1.4982619442 0.3738940703 C3 -0.1201610000 2 H7_0 H 0.3856977800 1.5706107345 0.3264267797 H 0.1201610000 0 O0_0 O 0.4585956750 0.9342213329 -0.1971123702 O1 -0.3770620000 2 O1_0 O 0.4083722454 1.0527559550 -0.2569338492 O1 -0.3770620000 2 C5_0 C 0.4632623187 1.3783661528 0.3049915025 C3 -0.1201610000 2 H4_0 H 0.4827995434 1.1363575601 0.0786000165 H 0.1201610000 0 H6_0 H 0.4364728733 1.6193760208 0.5076522729 H 0.1201610000 0 H5_0 H 0.4859804454 1.3994085414 0.3840525886 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2365 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1770166739 _cell_length_b 10.5316092387 _cell_length_c 14.5691120785 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.8828861948 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2044255461 0.4868640304 -0.2434243512 S2 -0.0456008000 3 C8_0 C -0.3991013635 0.4566967589 -0.2185622728 C3 0.4517458000 2 C11_0 C -0.2857887678 0.5411096509 -0.3555508637 C3 0.0995224000 2 N0_0 N -0.4348056051 0.4081646947 -0.1372500176 N -0.5066723000 2 C9_0 C -0.5234150969 0.4897809688 -0.2951527946 C3 -0.4854364000 2 C1_0 C -0.1716899643 0.5785856600 -0.4195386549 C4 -0.1639421000 3 C10_0 C -0.4563238313 0.5380458905 -0.3719327063 C3 -0.1193350000 2 C2_0 C -0.3346611299 0.3672348833 -0.0565802112 C3 0.4659746000 2 H0_0 H -0.5597495492 0.4018347725 -0.1327472260 H 0.3325750000 0 C0_0 C -0.6939361811 0.4719143031 -0.2945816722 C2 0.5043514000 1 H1_0 H -0.0867453792 0.5005900061 -0.4282647031 H 0.0677642000 0 H2_0 H -0.0943238171 0.6607443177 -0.3928665093 H 0.0677642000 0 H3_0 H -0.2438188938 0.6040917515 -0.4883623647 H 0.0677642000 0 H8_0 H -0.5338242233 0.5679721881 -0.4374881739 H 0.1201610000 0 C3_0 C -0.4070649763 0.3280264768 0.0213785754 C3 -0.3694294000 2 C7_0 C -0.1592288786 0.3615667903 -0.0441486225 C3 -0.1393062000 2 N2_0 N -0.8343166953 0.4552154172 -0.2912095227 N -0.4826460000 1 N1_0 N -0.5830394019 0.3281393552 0.0187041218 N 0.6580224000 2 C4_0 C -0.3061550887 0.2887859793 0.1056833050 C3 -0.0094750000 2 C6_0 C -0.0623530898 0.3219653981 0.0392846946 C3 -0.1201610000 2 H7_0 H -0.0966710503 0.3886479037 -0.1007335339 H 0.1201610000 0 O0_0 O -0.6811504496 0.3637670111 -0.0551336143 O1 -0.3770620000 2 O1_0 O -0.6377355427 0.2928299192 0.0890012722 O1 -0.3770620000 2 C5_0 C -0.1350942091 0.2858683519 0.1152925052 C3 -0.1201610000 2 H4_0 H -0.3681375265 0.2611642567 0.1624132671 H 0.1201610000 0 H6_0 H 0.0726243054 0.3191192316 0.0456271499 H 0.1201610000 0 H5_0 H -0.0573703006 0.2542773449 0.1803130386 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2366 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 4.0207100726 _cell_length_b 12.1807586179 _cell_length_c 24.2952683333 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9065313576 0.2880651221 0.4192904891 S2 -0.0456008000 3 C8_0 C 0.7133841096 0.1848814478 0.3824965767 C3 0.4517458000 2 C11_0 C 0.8972707772 0.3791873690 0.3643279239 C3 0.0995224000 2 N0_0 N 0.6280705729 0.0903936869 0.4102760150 N -0.5066723000 2 C9_0 C 0.6459093255 0.2199285751 0.3287950714 C3 -0.4854364000 2 C1_0 C 1.0279530895 0.4932468042 0.3700929547 C4 -0.1639421000 3 C10_0 C 0.7549451002 0.3304856189 0.3192682889 C3 -0.1193350000 2 C2_0 C 0.6033689022 -0.0153378816 0.3910909076 C3 0.4659746000 2 H0_0 H 0.5456855925 0.0966266402 0.4504407759 H 0.3325750000 0 C0_0 C 0.4659623517 0.1576334153 0.2899992365 C2 0.5043514000 1 H1_0 H 1.2839509063 0.4937614021 0.3858731166 H 0.0677642000 0 H2_0 H 0.8770999752 0.5415148072 0.3991611964 H 0.0677642000 0 H3_0 H 1.0233142346 0.5339543468 0.3298211306 H 0.0677642000 0 H8_0 H 0.7179856018 0.3735695745 0.2804762726 H 0.1201610000 0 C3_0 C 0.4323753236 -0.0972683061 0.4224624938 C3 -0.3694294000 2 C7_0 C 0.7497936269 -0.0486884101 0.3410459905 C3 -0.1393062000 2 N2_0 N 0.3134218177 0.1059175035 0.2581306466 N -0.4826460000 1 N1_0 N 0.2740841678 -0.0728911104 0.4739415831 N 0.6580224000 2 C4_0 C 0.4063813475 -0.2056299040 0.4032169352 C3 -0.0094750000 2 C6_0 C 0.7215473117 -0.1558953572 0.3229030674 C3 -0.1201610000 2 H7_0 H 0.8931645974 0.0102807143 0.3171653585 H 0.1201610000 0 O0_0 O 0.3189488095 0.0207002068 0.4958578421 O1 -0.3770620000 2 O1_0 O 0.0930348868 -0.1427603060 0.4960076928 O1 -0.3770620000 2 C5_0 C 0.5475095799 -0.2350770577 0.3535569932 C3 -0.1201610000 2 H4_0 H 0.2739950371 -0.2645240307 0.4286698985 H 0.1201610000 0 H6_0 H 0.8414446043 -0.1795715263 0.2844632572 H 0.1201610000 0 H5_0 H 0.5272936474 -0.3187234263 0.3382575044 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2367 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.6218522970 _cell_length_b 13.0966399306 _cell_length_c 7.8655175013 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.3104091672 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9563170555 0.3037910326 -0.5644993525 S2 -0.0456008000 3 C8_0 C -1.0807130321 0.3759848810 -0.5653889432 C3 0.4517458000 2 C11_0 C -0.8853931364 0.3699592481 -0.7348787976 C3 0.0995224000 2 N0_0 N -1.1675052124 0.3622038031 -0.4347283160 N -0.5066723000 2 C9_0 C -1.0691309645 0.4462598000 -0.7001038689 C3 -0.4854364000 2 C1_0 C -0.7619688262 0.3482898007 -0.7954248630 C4 -0.1639421000 3 C10_0 C -0.9574521516 0.4411347676 -0.7950139712 C3 -0.1193350000 2 C2_0 C -1.2850417612 0.3674363024 -0.4411693382 C3 0.4659746000 2 H0_0 H -1.1456141912 0.3523743574 -0.3120144176 H 0.3325750000 0 C0_0 C -1.1513633988 0.5206874101 -0.7345547051 C2 0.5043514000 1 H1_0 H -0.7422860818 0.3775273634 -0.9258921738 H 0.0677642000 0 H2_0 H -0.7432463470 0.2661200136 -0.7946697485 H 0.0677642000 0 H3_0 H -0.7035707637 0.3858137680 -0.7128374579 H 0.0677642000 0 H8_0 H -0.9304641870 0.4919490760 -0.9007910358 H 0.1201610000 0 C3_0 C -1.3619817045 0.3759689755 -0.2880584119 C3 -0.3694294000 2 C7_0 C -1.3352160335 0.3627452796 -0.5970678798 C3 -0.1393062000 2 N2_0 N -1.2162002682 0.5842692491 -0.7682268346 N -0.4826460000 1 N1_0 N -1.3212163872 0.3819494001 -0.1220522473 N 0.6580224000 2 C4_0 C -1.4824916379 0.3785606903 -0.2945090834 C3 -0.0094750000 2 C6_0 C -1.4539807100 0.3636223300 -0.6004398293 C3 -0.1201610000 2 H7_0 H -1.2798502808 0.3562852386 -0.7165186691 H 0.1201610000 0 O0_0 O -1.2155285721 0.3633368394 -0.1061082269 O1 -0.3770620000 2 O1_0 O -1.3901789693 0.4043436903 0.0032459020 O1 -0.3770620000 2 C5_0 C -1.5285119408 0.3712970380 -0.4491259483 C3 -0.1201610000 2 H4_0 H -1.5378546834 0.3864409252 -0.1754006319 H 0.1201610000 0 H6_0 H -1.4884067710 0.3581438017 -0.7239501556 H 0.1201610000 0 H5_0 H -1.6219562829 0.3731393680 -0.4512112453 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2368 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 20.6391344353 _cell_length_b 4.1424138476 _cell_length_c 15.3901035732 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.8296227969 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8251024269 0.5793825513 -0.7799560156 S2 -0.0456008000 3 C8_0 C -0.7987760060 0.7346228213 -0.8652194822 C3 0.4517458000 2 C11_0 C -0.9001169195 0.4037498242 -0.8629825516 C3 0.0995224000 2 N0_0 N -0.7407525196 0.9209220127 -0.8514626188 N -0.5066723000 2 C9_0 C -0.8466201848 0.6461432708 -0.9554785459 C3 -0.4854364000 2 C1_0 C -0.9519628062 0.2352823748 -0.8330098402 C4 -0.1639421000 3 C10_0 C -0.9035618162 0.4576240490 -0.9524183966 C3 -0.1193350000 2 C2_0 C -0.6873792411 1.0295072795 -0.7714497837 C3 0.4659746000 2 H0_0 H -0.7349492296 1.0061242243 -0.9115173737 H 0.3325750000 0 C0_0 C -0.8403383066 0.7514174188 -1.0388545720 C2 0.5043514000 1 H1_0 H -0.9860904262 0.4087150916 -0.8166158600 H 0.0677642000 0 H2_0 H -0.9258423907 0.0880847351 -0.7697054054 H 0.0677642000 0 H3_0 H -0.9858906768 0.0795044177 -0.8902607580 H 0.0677642000 0 H8_0 H -0.9456893354 0.3663301508 -1.0152901800 H 0.1201610000 0 C3_0 C -0.6328931317 1.2293219635 -0.7790456719 C3 -0.3694294000 2 C7_0 C -0.6820946453 0.9542576774 -0.6794513265 C3 -0.1393062000 2 N2_0 N -0.8356119052 0.8488572863 -1.1076357552 N -0.4826460000 1 N1_0 N -0.6352040925 1.3498854694 -0.8677029978 N 0.6580224000 2 C4_0 C -0.5750550356 1.3235777832 -0.6981839399 C3 -0.0094750000 2 C6_0 C -0.6250761316 1.0532660044 -0.6006615420 C3 -0.1201610000 2 H7_0 H -0.7229533518 0.8146749011 -0.6686765582 H 0.1201610000 0 O0_0 O -0.6841071848 1.2580882235 -0.9434790902 O1 -0.3770620000 2 O1_0 O -0.5898110210 1.5465467560 -0.8689877413 O1 -0.3770620000 2 C5_0 C -0.5702573714 1.2323320877 -0.6096212889 C3 -0.1201610000 2 H4_0 H -0.5345928979 1.4721641032 -0.7068614484 H 0.1201610000 0 H6_0 H -0.6237373067 0.9890106630 -0.5313522745 H 0.1201610000 0 H5_0 H -0.5248424636 1.3039217994 -0.5475492957 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2369 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.2380444795 _cell_length_b 8.1324214840 _cell_length_c 15.2197377090 _cell_angle_alpha 90.0000000000 _cell_angle_beta 121.8670397870 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4224079384 1.0286205840 -0.5262050302 S2 -0.0456008000 3 C8_0 C -0.4454039575 0.8235074865 -0.5474420171 C3 0.4517458000 2 C11_0 C -0.3431857439 0.9853341227 -0.4181364019 C3 0.0995224000 2 N0_0 N -0.5040097099 0.7580604516 -0.6281868297 N -0.5066723000 2 C9_0 C -0.3933674873 0.7256470249 -0.4704511934 C3 -0.4854364000 2 C1_0 C -0.2936847592 1.1188982257 -0.3590826045 C4 -0.1639421000 3 C10_0 C -0.3357176358 0.8201673276 -0.3984151513 C3 -0.1193350000 2 C2_0 C -0.5618052383 0.8293333182 -0.7067102639 C3 0.4659746000 2 H0_0 H -0.5075000601 0.6307834320 -0.6323027404 H 0.3325750000 0 C0_0 C -0.3988099138 0.5538889600 -0.4654402440 C2 0.5043514000 1 H1_0 H -0.2470462229 1.0638174306 -0.2956352170 H 0.0677642000 0 H2_0 H -0.3139789897 1.2068872027 -0.3274543277 H 0.0677642000 0 H3_0 H -0.2805373669 1.1891756759 -0.4077489669 H 0.0677642000 0 H8_0 H -0.2903133830 0.7659598046 -0.3336659009 H 0.1201610000 0 C3_0 C -0.6151945895 0.7281863451 -0.7842506420 C3 -0.3694294000 2 C7_0 C -0.5728898387 1.0010667145 -0.7170993258 C3 -0.1393062000 2 N2_0 N -0.4042639587 0.4113466323 -0.4612692061 N -0.4826460000 1 N1_0 N -0.6100165402 0.5525929612 -0.7868432312 N 0.6580224000 2 C4_0 C -0.6758749075 0.7985795860 -0.8634175392 C3 -0.0094750000 2 C6_0 C -0.6329191880 1.0678392836 -0.7961470289 C3 -0.1201610000 2 H7_0 H -0.5342418694 1.0847146948 -0.6615955790 H 0.1201610000 0 O0_0 O -0.6571670770 0.4740404242 -0.8602457181 O1 -0.3770620000 2 O1_0 O -0.5581011063 0.4803313366 -0.7153168786 O1 -0.3770620000 2 C5_0 C -0.6855111087 0.9666265727 -0.8696233421 C3 -0.1201610000 2 H4_0 H -0.7146538260 0.7151714189 -0.9187608601 H 0.1201610000 0 H6_0 H -0.6384646489 1.2012166103 -0.8012923719 H 0.1201610000 0 H5_0 H -0.7329570547 1.0191291358 -0.9315057491 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2370 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 11.9759377909 _cell_length_b 13.1744695506 _cell_length_c 15.5312901796 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4990603455 0.1037692096 0.3477143107 S2 -0.0456008000 3 C8_0 C 0.5257398909 0.1240637954 0.4553294953 C3 0.4517458000 2 C11_0 C 0.3559979245 0.1199401478 0.3605025946 C3 0.0995224000 2 N0_0 N 0.6275923495 0.1234184318 0.4953346645 N -0.5066723000 2 C9_0 C 0.4256591932 0.1419881304 0.5000566752 C3 -0.4854364000 2 C1_0 C 0.2817396406 0.1141809470 0.2836312953 C4 -0.1639421000 3 C10_0 C 0.3300934628 0.1388485293 0.4449016037 C3 -0.1193350000 2 C2_0 C 0.7348263691 0.1194125755 0.4646212047 C3 0.4659746000 2 H0_0 H 0.6268918514 0.1291849450 0.5619967429 H 0.3325750000 0 C0_0 C 0.4250366983 0.1653507569 0.5886147887 C2 0.5043514000 1 H1_0 H 0.3144051444 0.1609037209 0.2307081633 H 0.0677642000 0 H2_0 H 0.1980515635 0.1423834051 0.2991128072 H 0.0677642000 0 H3_0 H 0.2731317456 0.0360216534 0.2598968411 H 0.0677642000 0 H8_0 H 0.2454213264 0.1520140986 0.4676440887 H 0.1201610000 0 C3_0 C 0.8263850682 0.1156065217 0.5241796571 C3 -0.3694294000 2 C7_0 C 0.7624085350 0.1200849343 0.3761085411 C3 -0.1393062000 2 N2_0 N 0.4296395315 0.1859522702 0.6619777237 N -0.4826460000 1 N1_0 N 0.8105875294 0.1145965272 0.6158211017 N 0.6580224000 2 C4_0 C 0.9374684046 0.1132009608 0.4949967838 C3 -0.0094750000 2 C6_0 C 0.8725428242 0.1189019458 0.3487957357 C3 -0.1201610000 2 H7_0 H 0.6970957614 0.1249723578 0.3275435796 H 0.1201610000 0 O0_0 O 0.7139334508 0.1318762823 0.6463064827 O1 -0.3770620000 2 O1_0 O 0.8913110541 0.0966432002 0.6636031159 O1 -0.3770620000 2 C5_0 C 0.9610192666 0.1152308091 0.4079699726 C3 -0.1201610000 2 H4_0 H 1.0028885495 0.1108421842 0.5435250348 H 0.1201610000 0 H6_0 H 0.8898597880 0.1227030929 0.2799998267 H 0.1201610000 0 H5_0 H 1.0469384017 0.1144296631 0.3852316811 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2371 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.8485129033 _cell_length_b 23.8478980377 _cell_length_c 13.4772617674 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.5957712095 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7351562452 0.0031738043 -0.8167309607 S2 -0.0456008000 3 C8_0 C -0.8605738715 -0.0442361483 -0.9038085097 C3 0.4517458000 2 C11_0 C -0.8392743980 0.0607012041 -0.8876781351 C3 0.0995224000 2 N0_0 N -0.8443086443 -0.1016050266 -0.8988458851 N -0.5066723000 2 C9_0 C -0.9838180011 -0.0158514464 -0.9854154307 C3 -0.4854364000 2 C1_0 C -0.7847768013 0.1184243036 -0.8494015662 C4 -0.1639421000 3 C10_0 C -0.9677867391 0.0437031132 -0.9748037711 C3 -0.1193350000 2 C2_0 C -0.7477187226 -0.1372969445 -0.8262962995 C3 0.4659746000 2 H0_0 H -0.9155550298 -0.1235795815 -0.9606093288 H 0.3325750000 0 C0_0 C -1.1176598260 -0.0445976342 -1.0655558376 C2 0.5043514000 1 H1_0 H -0.5080078538 0.1268665412 -0.8411163762 H 0.0677642000 0 H2_0 H -0.9233922520 0.1240666020 -0.7755701268 H 0.0677642000 0 H3_0 H -0.8786148096 0.1495340886 -0.9010413852 H 0.0677642000 0 H8_0 H -1.0536456475 0.0727456805 -1.0301981614 H 0.1201610000 0 C3_0 C -0.7416851985 -0.1967303193 -0.8433638335 C3 -0.3694294000 2 C7_0 C -0.6503750990 -0.1189959722 -0.7325068573 C3 -0.1393062000 2 N2_0 N -1.2332125480 -0.0698095978 -1.1300356885 N -0.4826460000 1 N1_0 N -0.8359290891 -0.2213254818 -0.9345341828 N 0.6580224000 2 C4_0 C -0.6468036226 -0.2340587227 -0.7695122321 C3 -0.0094750000 2 C6_0 C -0.5580851336 -0.1567102080 -0.6609651435 C3 -0.1201610000 2 H7_0 H -0.6508094312 -0.0744621861 -0.7152566417 H 0.1201610000 0 O0_0 O -0.8022256474 -0.2728534839 -0.9474474498 O1 -0.3770620000 2 O1_0 O -0.9555855515 -0.1901550378 -1.0002341632 O1 -0.3770620000 2 C5_0 C -0.5560435978 -0.2147180765 -0.6785380828 C3 -0.1201610000 2 H4_0 H -0.6511758888 -0.2786541010 -0.7860312525 H 0.1201610000 0 H6_0 H -0.4881689124 -0.1410758705 -0.5890978938 H 0.1201610000 0 H5_0 H -0.4880217710 -0.2439318347 -0.6212200101 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2372 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1863191983 _cell_length_b 29.9498344172 _cell_length_c 6.4657338013 _cell_angle_alpha 90.0000000000 _cell_angle_beta 50.1530292682 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2920169967 -0.3415953704 -0.6223382472 S2 -0.0456008000 3 C8_0 C -0.1252395736 -0.3545976901 -0.5542955127 C3 0.4517458000 2 C11_0 C -0.1121751227 -0.3039686446 -0.8755409274 C3 0.0995224000 2 N0_0 N -0.1644202586 -0.3839295855 -0.3644665915 N -0.5066723000 2 C9_0 C 0.0634858355 -0.3296175632 -0.7224537738 C3 -0.4854364000 2 C1_0 C -0.1638798463 -0.2806151537 -1.0315604786 C4 -0.1639421000 3 C10_0 C 0.0679910942 -0.3011955326 -0.9034462812 C3 -0.1193350000 2 C2_0 C -0.3381783074 -0.4100026933 -0.1783137443 C3 0.4659746000 2 H0_0 H -0.0474219073 -0.3872181905 -0.3472282364 H 0.3325750000 0 C0_0 C 0.2256375793 -0.3318365849 -0.7045913166 C2 0.5043514000 1 H1_0 H -0.1657962353 -0.2441779161 -1.0099925827 H 0.0677642000 0 H2_0 H -0.3190450376 -0.2910344024 -0.9658953985 H 0.0677642000 0 H3_0 H -0.0433537670 -0.2881332260 -1.2472492671 H 0.0677642000 0 H8_0 H 0.2028221579 -0.2798259403 -1.0500404093 H 0.1201610000 0 C3_0 C -0.3441719145 -0.4353666557 0.0148412939 C3 -0.3694294000 2 C7_0 C -0.5186146331 -0.4131454729 -0.1614606260 C3 -0.1393062000 2 N2_0 N 0.3569660694 -0.3332936617 -0.6826739712 N -0.4826460000 1 N1_0 N -0.1679104627 -0.4376480734 0.0122967811 N 0.6580224000 2 C4_0 C -0.5267296820 -0.4595124001 0.2188258664 C3 -0.0094750000 2 C6_0 C -0.6965758926 -0.4374175774 0.0401281428 C3 -0.1201610000 2 H7_0 H -0.5212652073 -0.3961495961 -0.3077714020 H 0.1201610000 0 O0_0 O 0.0002308891 -0.4157247155 -0.1635593636 O1 -0.3770620000 2 O1_0 O -0.1819988295 -0.4610378242 0.1829396272 O1 -0.3770620000 2 C5_0 C -0.7033341647 -0.4603774816 0.2349168861 C3 -0.1201610000 2 H4_0 H -0.5235138049 -0.4774301779 0.3622940794 H 0.1201610000 0 H6_0 H -0.8322937001 -0.4384641650 0.0452808169 H 0.1201610000 0 H5_0 H -0.8443185306 -0.4792346960 0.3939560826 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2373 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 42.1715897937 _cell_length_b 3.8288704999 _cell_length_c 7.4677886700 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.8641252851 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3361417332 0.6619498832 -0.7421332215 S2 -0.0456008000 3 C8_0 C -0.3462218343 0.5190864804 -0.9486584996 C3 0.4517458000 2 C11_0 C -0.2964217371 0.5470350677 -0.7940971226 C3 0.0995224000 2 N0_0 N -0.3755332884 0.5664497670 -1.0103777947 N -0.5066723000 2 C9_0 C -0.3195267320 0.3836779562 -1.0527929656 C3 -0.4854364000 2 C1_0 C -0.2729278128 0.6011768070 -0.6610862950 C4 -0.1639421000 3 C10_0 C -0.2913147994 0.4042930477 -0.9628394742 C3 -0.1193350000 2 C2_0 C -0.4048010948 0.5955215657 -0.9110859004 C3 0.4659746000 2 H0_0 H -0.3762441923 0.6271813745 -1.1446008452 H 0.3325750000 0 C0_0 C -0.3209701388 0.2306795383 -1.2234361221 C2 0.5043514000 1 H1_0 H -0.2813003917 0.4820274563 -0.5309079522 H 0.0677642000 0 H2_0 H -0.2691039899 0.8798046497 -0.6360884875 H 0.0677642000 0 H3_0 H -0.2499454635 0.4833776559 -0.7112281116 H 0.0677642000 0 H8_0 H -0.2682156011 0.3077868859 -1.0207549926 H 0.1201610000 0 C3_0 C -0.4314706779 0.7439101934 -0.9871665404 C3 -0.3694294000 2 C7_0 C -0.4100529644 0.4771144224 -0.7311395439 C3 -0.1393062000 2 N2_0 N -0.3220517199 0.0950291197 -1.3632770414 N -0.4826460000 1 N1_0 N -0.4293243609 0.8731670291 -1.1687315893 N 0.6580224000 2 C4_0 C -0.4610985718 0.7757781457 -0.8834500465 C3 -0.0094750000 2 C6_0 C -0.4396208378 0.5045756824 -0.6323485819 C3 -0.1201610000 2 H7_0 H -0.3906571944 0.3518551906 -0.6702891271 H 0.1201610000 0 O0_0 O -0.4040326246 0.8219533200 -1.2722923190 O1 -0.3770620000 2 O1_0 O -0.4524408732 1.0351652008 -1.2200163509 O1 -0.3770620000 2 C5_0 C -0.4653926876 0.6575223697 -0.7081531634 C3 -0.1201610000 2 H4_0 H -0.4803676764 0.8994170485 -0.9450560380 H 0.1201610000 0 H6_0 H -0.4426611382 0.4002318210 -0.4957354562 H 0.1201610000 0 H5_0 H -0.4887509106 0.6823167728 -0.6318801926 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2374 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 3.9085047164 _cell_length_b 41.4787228981 _cell_length_c 7.5898120821 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.3922003300 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6133983201 0.0925318421 0.7519608295 S2 -0.0456008000 3 C8_0 C -0.4595511112 0.1021495482 0.5372526826 C3 0.4517458000 2 C11_0 C -0.4474780435 0.0536511799 0.7340589826 C3 0.0995224000 2 N0_0 N -0.5115231767 0.1301971055 0.4481438496 N -0.5066723000 2 C9_0 C -0.2758685972 0.0760661946 0.4568098596 C3 -0.4854364000 2 C1_0 C -0.5001582708 0.0302076966 0.8830536131 C4 -0.1639421000 3 C10_0 C -0.2734390140 0.0487720693 0.5710687237 C3 -0.1193350000 2 C2_0 C -0.6847900311 0.1579378763 0.4981556901 C3 0.4659746000 2 H0_0 H -0.4182117993 0.1309701286 0.3153475015 H 0.3325750000 0 C0_0 C -0.1138407039 0.0772714876 0.2830855124 C2 0.5043514000 1 H1_0 H -0.3764525582 0.0383628022 0.9991780497 H 0.0677642000 0 H2_0 H -0.3916628038 0.0068453193 0.8386394034 H 0.0677642000 0 H3_0 H -0.7738858430 0.0268105641 0.9266578746 H 0.0677642000 0 H8_0 H -0.1413422243 0.0263907151 0.5330439198 H 0.1201610000 0 C3_0 C -0.7242192452 0.1827955623 0.3700421260 C3 -0.3694294000 2 C7_0 C -0.8309239029 0.1638243699 0.6729399611 C3 -0.1393062000 2 N2_0 N 0.0233060195 0.0786454488 0.1389212084 N -0.4826460000 1 N1_0 N -0.5801082517 0.1805235013 0.1891958147 N 0.6580224000 2 C4_0 C -0.9033008155 0.2112959453 0.4191693942 C3 -0.0094750000 2 C6_0 C -1.0057537178 0.1921114148 0.7182956111 C3 -0.1201610000 2 H7_0 H -0.8027833036 0.1462181570 0.7766157744 H 0.1201610000 0 O0_0 O -0.6276481531 0.2029420460 0.0847281304 O1 -0.3770620000 2 O1_0 O -0.4030830594 0.1559863591 0.1387016882 O1 -0.3770620000 2 C5_0 C -1.0426818212 0.2161482362 0.5912335338 C3 -0.1201610000 2 H4_0 H -0.9296935210 0.2293322491 0.3175451318 H 0.1201610000 0 H6_0 H -1.1159418116 0.1954099101 0.8545561059 H 0.1201610000 0 H5_0 H -1.1787028017 0.2384845672 0.6257489473 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2375 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.9163191568 _cell_length_b 9.1065550689 _cell_length_c 10.6899311420 _cell_angle_alpha 106.0441476507 _cell_angle_beta 77.6106758469 _cell_angle_gamma 99.9289074962 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2365398897 0.7488005478 0.4598528990 S2 -0.0456008000 3 C8_0 C 0.2480875514 0.5781717160 0.4977154295 C3 0.4517458000 2 C11_0 C 0.1922528698 0.8491811859 0.6252963830 C3 0.0995224000 2 N0_0 N 0.2788895845 0.4381148848 0.4116209406 N -0.5066723000 2 C9_0 C 0.2218837937 0.6010804517 0.6354619020 C3 -0.4854364000 2 C1_0 C 0.1665227390 1.0155929035 0.6627771965 C4 -0.1639421000 3 C10_0 C 0.1894186913 0.7552141582 0.7058410868 C3 -0.1193350000 2 C2_0 C 0.2901851796 0.3870990019 0.2773241065 C3 0.4659746000 2 H0_0 H 0.2871696042 0.3490722487 0.4527613525 H 0.3325750000 0 C0_0 C 0.2275939241 0.4832890431 0.6959294687 C2 0.5043514000 1 H1_0 H 0.3084666570 1.0876716826 0.6427707813 H 0.0677642000 0 H2_0 H 0.1066382880 1.0511718625 0.7688161342 H 0.0677642000 0 H3_0 H 0.0634829712 1.0414816602 0.6088551032 H 0.0677642000 0 H8_0 H 0.1629658556 0.7933337676 0.8132993273 H 0.1201610000 0 C3_0 C 0.3221690555 0.2306966667 0.2115960220 C3 -0.3694294000 2 C7_0 C 0.2694928897 0.4815979047 0.1972185803 C3 -0.1393062000 2 N2_0 N 0.2354029961 0.3856090358 0.7459928065 N -0.4826460000 1 N1_0 N 0.3404837980 0.1207020030 0.2809192995 N 0.6580224000 2 C4_0 C 0.3329204377 0.1767929335 0.0739647834 C3 -0.0094750000 2 C6_0 C 0.2770541851 0.4251086507 0.0623369390 C3 -0.1201610000 2 H7_0 H 0.2443560699 0.6009073963 0.2415092639 H 0.1201610000 0 O0_0 O 0.3785089126 -0.0109363908 0.2172330200 O1 -0.3770620000 2 O1_0 O 0.3165951111 0.1594704519 0.4061225120 O1 -0.3770620000 2 C5_0 C 0.3104030333 0.2722201210 -0.0009818128 C3 -0.1201610000 2 H4_0 H 0.3579017643 0.0575489677 0.0287917711 H 0.1201610000 0 H6_0 H 0.2573917819 0.5007056761 0.0039983620 H 0.1201610000 0 H5_0 H 0.3193970499 0.2313351019 -0.1074704677 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2376 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c a' _symmetry_Int_Tables_number 54 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z 3 -x,y,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z 7 x,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 21.7026692140 _cell_length_b 8.2812611438 _cell_length_c 13.6468944647 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9140086515 0.2939380600 0.4242283184 S2 -0.0456008000 3 C8_0 C 0.9508106202 0.1145634075 0.3986561253 C3 0.4517458000 2 C11_0 C 0.8441298591 0.1990254629 0.4467232988 C3 0.0995224000 2 N0_0 N 1.0113830695 0.0930104198 0.3737603713 N -0.5066723000 2 C9_0 C 0.9096656932 -0.0157164009 0.4086929391 C3 -0.4854364000 2 C1_0 C 0.7888444689 0.2978005578 0.4722662251 C4 -0.1639421000 3 C10_0 C 0.8491646522 0.0352697933 0.4356150112 C3 -0.1193350000 2 C2_0 C 1.0582471615 0.1992460713 0.3543685304 C3 0.4659746000 2 H0_0 H 1.0262516589 -0.0255782014 0.3657169879 H 0.3325750000 0 C0_0 C 0.9286422463 -0.1771573212 0.3957217956 C2 0.5043514000 1 H1_0 H 0.7631571351 0.3348742555 0.4063618509 H 0.0677642000 0 H2_0 H 0.8016291023 0.4078144532 0.5123037329 H 0.0677642000 0 H3_0 H 0.7577404844 0.2283776421 0.5196846783 H 0.0677642000 0 H8_0 H 0.8110995819 -0.0484292952 0.4457830968 H 0.1201610000 0 C3_0 C 1.1186454909 0.1386893785 0.3315813607 C3 -0.3694294000 2 C7_0 C 1.0507311374 0.3685970173 0.3548284327 C3 -0.1393062000 2 N2_0 N 0.9468167188 -0.3094285235 0.3861652216 N -0.4826460000 1 N1_0 N 1.1319803273 -0.0306500199 0.3255799580 N 0.6580224000 2 C4_0 C 1.1678370070 0.2446739146 0.3124098691 C3 -0.0094750000 2 C6_0 C 1.0994372425 0.4709567427 0.3343294491 C3 -0.1201610000 2 H7_0 H 1.0061113299 0.4230242238 0.3701179472 H 0.1201610000 0 O0_0 O 1.0887086845 -0.1314426600 0.3387550023 O1 -0.3770620000 2 O1_0 O 1.1853851954 -0.0763388454 0.3072219845 O1 -0.3770620000 2 C5_0 C 1.1584687341 0.4096939831 0.3138032667 C3 -0.1201610000 2 H4_0 H 1.2125611017 0.1918165702 0.2958252928 H 0.1201610000 0 H6_0 H 1.0914809367 0.6008225273 0.3335414925 H 0.1201610000 0 H5_0 H 1.1962110415 0.4923700901 0.2977377571 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2377 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 21.3630310344 _cell_length_b 3.8786389480 _cell_length_c 15.0015189048 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.1882972493 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3168649502 0.5676206716 -0.9025472700 S2 -0.0456008000 3 C8_0 C -0.2967008078 0.4455417693 -0.8013440287 C3 0.4517458000 2 C11_0 C -0.3950214366 0.4212115105 -0.8686175496 C3 0.0995224000 2 N0_0 N -0.2395596307 0.4976392581 -0.7753562050 N -0.5066723000 2 C9_0 C -0.3490991179 0.2880915167 -0.7439855222 C3 -0.4854364000 2 C1_0 C -0.4414462986 0.4578905821 -0.9299315801 C4 -0.1639421000 3 C10_0 C -0.4043755395 0.2779676320 -0.7835929895 C3 -0.1193350000 2 C2_0 C -0.1838615081 0.6508965541 -0.8186740747 C3 0.4659746000 2 H0_0 H -0.2369980274 0.4229284700 -0.7097619433 H 0.3325750000 0 C0_0 C -0.3461478964 0.1533606510 -0.6578667912 C2 0.5043514000 1 H1_0 H -0.4876671054 0.3463119866 -0.8971633715 H 0.0677642000 0 H2_0 H -0.4240464391 0.3262484565 -0.9951835783 H 0.0677642000 0 H3_0 H -0.4491458293 0.7294709821 -0.9454028076 H 0.0677642000 0 H8_0 H -0.4491620057 0.1612933833 -0.7495070907 H 0.1201610000 0 C3_0 C -0.1323979857 0.6968400680 -0.7715265552 C3 -0.3694294000 2 C7_0 C -0.1733653406 0.7686105613 -0.9096749798 C3 -0.1393062000 2 N2_0 N -0.3429212960 0.0374957822 -0.5867853338 N -0.4826460000 1 N1_0 N -0.1342052458 0.5665628507 -0.6814897583 N 0.6580224000 2 C4_0 C -0.0760996559 0.8672520352 -0.8137128513 C3 -0.0094750000 2 C6_0 C -0.1172648424 0.9339154799 -0.9499851437 C3 -0.1201610000 2 H7_0 H -0.2090294127 0.7251013235 -0.9507836222 H 0.1201610000 0 O0_0 O -0.1838814750 0.4115397447 -0.6396585531 O1 -0.3770620000 2 O1_0 O -0.0864983765 0.6036019318 -0.6464327039 O1 -0.3770620000 2 C5_0 C -0.0684273060 0.9897147700 -0.9015856461 C3 -0.1201610000 2 H4_0 H -0.0389000554 0.8984240275 -0.7748069488 H 0.1201610000 0 H6_0 H -0.1114296636 1.0211765388 -1.0202485124 H 0.1201610000 0 H5_0 H -0.0250384058 1.1280999552 -0.9322461226 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2378 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.8257775933 _cell_length_b 8.1047116069 _cell_length_c 10.1508015882 _cell_angle_alpha 76.5694951158 _cell_angle_beta 85.2463574272 _cell_angle_gamma 100.9468979898 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2301958102 0.3655243536 0.5859085680 S2 -0.0456008000 3 C8_0 C 0.0090515615 0.3019673175 0.6455519263 C3 0.4517458000 2 C11_0 C 0.2035448414 0.3019145820 0.4361152932 C3 0.0995224000 2 N0_0 N -0.0578456189 0.3272123977 0.7686202187 N -0.5066723000 2 C9_0 C -0.0822163390 0.2304737310 0.5525027826 C3 -0.4854364000 2 C1_0 C 0.3582042080 0.3263134816 0.3318957646 C4 -0.1639421000 3 C10_0 C 0.0302021005 0.2306711785 0.4339408905 C3 -0.1193350000 2 C2_0 C -0.1482759097 0.1993496306 0.8790905102 C3 0.4659746000 2 H0_0 H -0.0399852866 0.4499550881 0.7836761361 H 0.3325750000 0 C0_0 C -0.2669272586 0.1750464323 0.5734347263 C2 0.5043514000 1 H1_0 H 0.4566650086 0.2574839797 0.3755559120 H 0.0677642000 0 H2_0 H 0.4222061792 0.4642137595 0.2916503131 H 0.0677642000 0 H3_0 H 0.3166804440 0.2763684488 0.2455880664 H 0.0677642000 0 H8_0 H -0.0178213368 0.1816073243 0.3497032403 H 0.1201610000 0 C3_0 C -0.2263437497 0.2385733672 0.9975388054 C3 -0.3694294000 2 C7_0 C -0.1648376510 0.0218719542 0.8820574462 C3 -0.1393062000 2 N2_0 N -0.4202157894 0.1327731137 0.5931118870 N -0.4826460000 1 N1_0 N -0.2171054543 0.4130919070 1.0073885594 N 0.6580224000 2 C4_0 C -0.3164392704 0.1046229954 1.1103394213 C3 -0.0094750000 2 C6_0 C -0.2530621183 -0.1077405511 0.9937479270 C3 -0.1201610000 2 H7_0 H -0.1022944453 -0.0111250364 0.7947422848 H 0.1201610000 0 O0_0 O -0.1349148001 0.5379390482 0.9092311001 O1 -0.3770620000 2 O1_0 O -0.2894455225 0.4401463096 1.1122762503 O1 -0.3770620000 2 C5_0 C -0.3308057266 -0.0670383266 1.1087704381 C3 -0.1201610000 2 H4_0 H -0.3747159241 0.1394850973 1.1982266343 H 0.1201610000 0 H6_0 H -0.2589354011 -0.2430803224 0.9933789274 H 0.1201610000 0 H5_0 H -0.4011639298 -0.1683665902 1.1968614398 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2379 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4360517353 _cell_length_b 8.0835159375 _cell_length_c 13.7790207999 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.6456725215 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5886708782 0.9612545042 0.8446033501 S2 -0.0456008000 3 C8_0 C -0.5152205916 1.0285260199 0.7224914392 C3 0.4517458000 2 C11_0 C -0.7321716573 1.0123048414 0.8362704149 C3 0.0995224000 2 N0_0 N -0.3908947441 1.0102052285 0.6748797907 N -0.5066723000 2 C9_0 C -0.6010776189 1.0893206992 0.6775480523 C3 -0.4854364000 2 C1_0 C -0.8431128738 0.9783504229 0.9236207758 C4 -0.1639421000 3 C10_0 C -0.7242269017 1.0788509355 0.7430531223 C3 -0.1193350000 2 C2_0 C -0.2976657526 1.0492416116 0.7148646833 C3 0.4659746000 2 H0_0 H -0.3640530212 0.9604846047 0.6029280856 H 0.3325750000 0 C0_0 C -0.5686052822 1.1534208713 0.5779086221 C2 0.5043514000 1 H1_0 H -0.8418415796 1.0482828099 0.9917487105 H 0.0677642000 0 H2_0 H -0.8517930574 0.8463134912 0.9433185134 H 0.0677642000 0 H3_0 H -0.9254292173 1.0140545437 0.9036892390 H 0.0677642000 0 H8_0 H -0.8028134392 1.1195611462 0.7202506043 H 0.1201610000 0 C3_0 C -0.1731150072 1.0041376941 0.6660584424 C3 -0.3694294000 2 C7_0 C -0.3209456271 1.1385024101 0.8068739272 C3 -0.1393062000 2 N2_0 N -0.5422162347 1.2060274989 0.4950897392 N -0.4826460000 1 N1_0 N -0.1373067711 0.9110215892 0.5731761930 N 0.6580224000 2 C4_0 C -0.0788169924 1.0508665082 0.7066864525 C3 -0.0094750000 2 C6_0 C -0.2270836987 1.1845162736 0.8453188864 C3 -0.1201610000 2 H7_0 H -0.4139280588 1.1769948520 0.8472271266 H 0.1201610000 0 O0_0 O -0.2090662781 0.9044746947 0.5193310182 O1 -0.3770620000 2 O1_0 O -0.0360719591 0.8392241042 0.5481827024 O1 -0.3770620000 2 C5_0 C -0.1046616377 1.1421702122 0.7952945091 C3 -0.1201610000 2 H4_0 H 0.0144136700 1.0165136817 0.6642537532 H 0.1201610000 0 H6_0 H -0.2494034406 1.2584178984 0.9147137510 H 0.1201610000 0 H5_0 H -0.0318223964 1.1838118923 0.8254081843 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2380 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 16.2892831660 _cell_length_b 12.5232355464 _cell_length_c 14.9070877552 _cell_angle_alpha 90.0000000000 _cell_angle_beta 127.8729736102 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6463388512 0.7521775199 -0.7771957483 S2 -0.0456008000 3 C8_0 C -0.5700215053 0.8598639176 -0.6953368612 C3 0.4517458000 2 C11_0 C -0.5716716481 0.6618259510 -0.6660092789 C3 0.0995224000 2 N0_0 N -0.5841620391 0.9646841508 -0.7278457129 N -0.5066723000 2 C9_0 C -0.4890453522 0.8254652777 -0.5849047920 C3 -0.4854364000 2 C1_0 C -0.5997148290 0.5462005069 -0.6846349813 C4 -0.1639421000 3 C10_0 C -0.4919577955 0.7131744580 -0.5697979463 C3 -0.1193350000 2 C2_0 C -0.6665333657 1.0159523598 -0.8225320182 C3 0.4659746000 2 H0_0 H -0.5314646563 1.0186272722 -0.6660576688 H 0.3325750000 0 C0_0 C -0.4152655434 0.8961718854 -0.4987702148 C2 0.5043514000 1 H1_0 H -0.5620327023 0.5061661363 -0.6026282650 H 0.0677642000 0 H2_0 H -0.5743279583 0.5053817133 -0.7291175368 H 0.0677642000 0 H3_0 H -0.6839419531 0.5333980935 -0.7364160801 H 0.0677642000 0 H8_0 H -0.4373455152 0.6736535825 -0.4883590325 H 0.1201610000 0 C3_0 C -0.6770298501 1.1296826134 -0.8225977685 C3 -0.3694294000 2 C7_0 C -0.7451441666 0.9616183650 -0.9228186492 C3 -0.1393062000 2 N2_0 N -0.3538317934 0.9557276185 -0.4280243365 N -0.4826460000 1 N1_0 N -0.5985110265 1.1956951318 -0.7294429447 N 0.6580224000 2 C4_0 C -0.7658846209 1.1819077442 -0.9150225378 C3 -0.0094750000 2 C6_0 C -0.8301685078 1.0153264733 -1.0147081431 C3 -0.1201610000 2 H7_0 H -0.7380174571 0.8763425225 -0.9300826486 H 0.1201610000 0 O0_0 O -0.5117176518 1.1547207544 -0.6502761819 O1 -0.3770620000 2 O1_0 O -0.6164370332 1.2923308545 -0.7290333404 O1 -0.3770620000 2 C5_0 C -0.8428431694 1.1255333265 -1.0108839928 C3 -0.1201610000 2 H4_0 H -0.7717082664 1.2677903955 -0.9092278207 H 0.1201610000 0 H6_0 H -0.8878740431 0.9696979983 -1.0907171368 H 0.1201610000 0 H5_0 H -0.9115000332 1.1669947169 -1.0816931414 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2381 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 42.1129340353 _cell_length_b 3.8046504157 _cell_length_c 15.0173302278 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.4428882844 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3375912890 0.5017079880 0.6087658319 S2 -0.0456008000 3 C8_0 C 0.3478545062 0.3553181095 0.7104809110 C3 0.4517458000 2 C11_0 C 0.2969410108 0.4593559492 0.6422477800 C3 0.0995224000 2 N0_0 N 0.3781225247 0.3047996146 0.7336069838 N -0.5066723000 2 C9_0 C 0.3202366051 0.2793005801 0.7688828794 C3 -0.4854364000 2 C1_0 C 0.2732138495 0.5421320997 0.5788527425 C4 -0.1639421000 3 C10_0 C 0.2916189526 0.3400618341 0.7286125169 C3 -0.1193350000 2 C2_0 C 0.4074080607 0.3065657501 0.6830584754 C3 0.4659746000 2 H0_0 H 0.3799665756 0.2180196439 0.7983430195 H 0.3325750000 0 C0_0 C 0.3210142737 0.1398855959 0.8554452635 C2 0.5043514000 1 H1_0 H 0.2494260864 0.4488796311 0.6063095030 H 0.0677642000 0 H2_0 H 0.2798060578 0.4154398765 0.5136546298 H 0.0677642000 0 H3_0 H 0.2718428535 0.8255779355 0.5662269620 H 0.0677642000 0 H8_0 H 0.2678859598 0.2913342142 0.7630141798 H 0.1201610000 0 C3_0 C 0.4351314439 0.1776370266 0.7202007848 C3 -0.3694294000 2 C7_0 C 0.4120778315 0.4263664525 0.5934402991 C3 -0.1393062000 2 N2_0 N 0.3214758575 0.0193917334 0.9271074041 N -0.4826460000 1 N1_0 N 0.4339443449 0.0479617566 0.8102794007 N 0.6580224000 2 C4_0 C 0.4649594276 0.1638485185 0.6678614300 C3 -0.0094750000 2 C6_0 C 0.4417291487 0.4119067404 0.5432498366 C3 -0.1201610000 2 H7_0 H 0.3922216514 0.5340497027 0.5619785914 H 0.1201610000 0 O0_0 O 0.4584790251 -0.0813937084 0.8364275219 O1 -0.3770620000 2 O1_0 O 0.4079303870 0.0657301732 0.8617836644 O1 -0.3770620000 2 C5_0 C 0.4683817019 0.2778077791 0.5801007445 C3 -0.1201610000 2 H4_0 H 0.4852290000 0.0574538575 0.6975578745 H 0.1201610000 0 H6_0 H 0.4439777207 0.5038037190 0.4741746318 H 0.1201610000 0 H5_0 H 0.4916366600 0.2620326601 0.5404990302 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2382 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1731474799 _cell_length_b 9.9469373357 _cell_length_c 15.4792620041 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.7750554267 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3168247979 0.5064089998 -0.1711503609 S2 -0.0456008000 3 C8_0 C -0.1023738558 0.4731403128 -0.1461053953 C3 0.4517458000 2 C11_0 C -0.3014210605 0.6376577970 -0.2430839578 C3 0.0995224000 2 N0_0 N -0.0159366404 0.3779503735 -0.0879609034 N -0.5066723000 2 C9_0 C -0.0234105306 0.5590283503 -0.1951640973 C3 -0.4854364000 2 C1_0 C -0.4534134151 0.7172928713 -0.2891742304 C4 -0.1639421000 3 C10_0 C -0.1381640843 0.6524324798 -0.2488562272 C3 -0.1193350000 2 C2_0 C -0.0683290789 0.2858526438 -0.0347615817 C3 0.4659746000 2 H0_0 H 0.1134003217 0.3712414367 -0.0811619475 H 0.3325750000 0 C0_0 C 0.1488136723 0.5494839164 -0.1942374102 C2 0.5043514000 1 H1_0 H -0.4149485731 0.8190224457 -0.3027015927 H 0.0677642000 0 H2_0 H -0.5459726505 0.7240835633 -0.2491602672 H 0.0677642000 0 H3_0 H -0.5184981350 0.6725986721 -0.3537836140 H 0.0677642000 0 H8_0 H -0.0990803565 0.7287725646 -0.2897687556 H 0.1201610000 0 C3_0 C 0.0494299585 0.1905485164 0.0163075324 C3 -0.3694294000 2 C7_0 C -0.2370713291 0.2766710310 -0.0276758877 C3 -0.1393062000 2 N2_0 N 0.2910727551 0.5392099218 -0.1954129564 N -0.4826460000 1 N1_0 N 0.2245576735 0.1872752575 0.0158786305 N 0.6580224000 2 C4_0 C -0.0032381241 0.0929159320 0.0691461145 C3 -0.0094750000 2 C6_0 C -0.2865219116 0.1795642083 0.0244514315 C3 -0.1201610000 2 H7_0 H -0.3322627123 0.3467346830 -0.0637325920 H 0.1201610000 0 O0_0 O 0.2828505443 0.2779645047 -0.0258441326 O1 -0.3770620000 2 O1_0 O 0.3169980140 0.0954727653 0.0562764852 O1 -0.3770620000 2 C5_0 C -0.1696911395 0.0866554063 0.0735743046 C3 -0.1201610000 2 H4_0 H 0.0924164469 0.0238397566 0.1061287569 H 0.1201610000 0 H6_0 H -0.4186454001 0.1759942668 0.0267453143 H 0.1201610000 0 H5_0 H -0.2092461924 0.0118549465 0.1155082925 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2383 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 6.8356778349 _cell_length_b 12.2357378694 _cell_length_c 16.3355047334 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.5446865304 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2976474483 0.6841251352 -0.1684156849 S2 -0.0456008000 3 C8_0 C -0.2461568242 0.7405928380 -0.0819126293 C3 0.4517458000 2 C11_0 C -0.2696582741 0.5509300789 -0.1376160213 C3 0.0995224000 2 N0_0 N -0.2416322096 0.8490496789 -0.0625672105 N -0.5066723000 2 C9_0 C -0.2122823242 0.6568988449 -0.0300184321 C3 -0.4854364000 2 C1_0 C -0.2944834913 0.4564054448 -0.1903406661 C4 -0.1639421000 3 C10_0 C -0.2257275728 0.5501000798 -0.0629438455 C3 -0.1193350000 2 C2_0 C -0.2525279687 0.9423490704 -0.1071037340 C3 0.4659746000 2 H0_0 H -0.2252463287 0.8679106633 -0.0036531655 H 0.3325750000 0 C0_0 C -0.1720297131 0.6766021180 0.0468426761 C2 0.5043514000 1 H1_0 H -0.2335460377 0.3825625852 -0.1705126118 H 0.0677642000 0 H2_0 H -0.2042697452 0.4670985901 -0.2624511908 H 0.0677642000 0 H3_0 H -0.4621140901 0.4418587657 -0.1789715530 H 0.0677642000 0 H8_0 H -0.2018031315 0.4753178759 -0.0320643184 H 0.1201610000 0 C3_0 C -0.2514604866 1.0476500959 -0.0684045431 C3 -0.3694294000 2 C7_0 C -0.2651443337 0.9415585585 -0.1912118721 C3 -0.1393062000 2 N2_0 N -0.1410702175 0.6911996438 0.1116191630 N -0.4826460000 1 N1_0 N -0.2395556608 1.0606635963 0.0166311792 N 0.6580224000 2 C4_0 C -0.2625913810 1.1441382284 -0.1131318100 C3 -0.0094750000 2 C6_0 C -0.2748334755 1.0375083306 -0.2342335926 C3 -0.1201610000 2 H7_0 H -0.2635235769 0.8644951289 -0.2245676075 H 0.1201610000 0 O0_0 O -0.2241900995 0.9759907679 0.0587898434 O1 -0.3770620000 2 O1_0 O -0.2452556175 1.1537130542 0.0483267976 O1 -0.3770620000 2 C5_0 C -0.2746349719 1.1397853873 -0.1953882119 C3 -0.1201610000 2 H4_0 H -0.2570444936 1.2212177588 -0.0810296959 H 0.1201610000 0 H6_0 H -0.2790733386 1.0324530591 -0.3000660006 H 0.1201610000 0 H5_0 H -0.2789227933 1.2140561307 -0.2313082751 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2384 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 10.8603321750 _cell_length_b 11.3715017710 _cell_length_c 19.8365571688 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9654193986 0.1327072573 0.8564665732 S2 -0.0456008000 3 C8_0 C 0.8908412223 0.0181904060 0.8973067182 C3 0.4517458000 2 C11_0 C 0.9593287811 0.2237886654 0.9269797932 C3 0.0995224000 2 N0_0 N 0.8757443176 -0.0944683904 0.8732992996 N -0.5066723000 2 C9_0 C 0.8610107199 0.0517841941 0.9631188295 C3 -0.4854364000 2 C1_0 C 1.0156382007 0.3431955899 0.9262108495 C4 -0.1639421000 3 C10_0 C 0.9010230647 0.1681612518 0.9791437951 C3 -0.1193350000 2 C2_0 C 0.8588066399 -0.1348668856 0.8089978679 C3 0.4659746000 2 H0_0 H 0.8775241721 -0.1626102396 0.9078861705 H 0.3325750000 0 C0_0 C 0.7971910725 -0.0227927166 1.0079211205 C2 0.5043514000 1 H1_0 H 0.9758549114 0.4007850508 0.8873831115 H 0.0677642000 0 H2_0 H 1.1153896422 0.3382882036 0.9174054604 H 0.0677642000 0 H3_0 H 1.0012075223 0.3848520583 0.9754318373 H 0.0677642000 0 H8_0 H 0.8855858008 0.2104243154 1.0275436783 H 0.1201610000 0 C3_0 C 0.8589499202 -0.2583156056 0.7949660325 C3 -0.3694294000 2 C7_0 C 0.8393255231 -0.0587760392 0.7537441043 C3 -0.1393062000 2 N2_0 N 0.7442085208 -0.0842283255 1.0453859611 N -0.4826460000 1 N1_0 N 0.8784748843 -0.3450847545 0.8464109210 N 0.6580224000 2 C4_0 C 0.8404778265 -0.2999776643 0.7290014961 C3 -0.0094750000 2 C6_0 C 0.8173255297 -0.1015401401 0.6896147335 C3 -0.1201610000 2 H7_0 H 0.8379405829 0.0355494244 0.7626087284 H 0.1201610000 0 O0_0 O 0.8888182840 -0.3128058895 0.9072732854 O1 -0.3770620000 2 O1_0 O 0.8836442296 -0.4508490162 0.8300735292 O1 -0.3770620000 2 C5_0 C 0.8181542141 -0.2231379279 0.6765495222 C3 -0.1201610000 2 H4_0 H 0.8457528393 -0.3943334401 0.7206800585 H 0.1201610000 0 H6_0 H 0.7994166511 -0.0392418847 0.6489598677 H 0.1201610000 0 H5_0 H 0.8019026891 -0.2584786531 0.6262997149 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2385 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 31.2768593151 _cell_length_b 41.1189151930 _cell_length_c 3.8667175111 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0354218174 0.1480936436 -1.6988101828 S2 -0.0456008000 3 C8_0 C -0.0890752850 0.1380246636 -1.6965795751 C3 0.4517458000 2 C11_0 C -0.0449837478 0.1863639560 -1.8727726028 C3 0.0995224000 2 N0_0 N -0.1066133579 0.1087057542 -1.6028470433 N -0.5066723000 2 C9_0 C -0.1134384939 0.1638220819 -1.8295464910 C3 -0.4854364000 2 C1_0 C -0.0086836709 0.2083995973 -1.9561029411 C4 -0.1639421000 3 C10_0 C -0.0877562872 0.1910347587 -1.9274000378 C3 -0.1193350000 2 C2_0 C -0.0887150306 0.0813109007 -1.4622831053 C3 0.4659746000 2 H0_0 H -0.1383921236 0.1049048982 -1.6681618077 H 0.3325750000 0 C0_0 C -0.1581522471 0.1623772492 -1.8748094572 C2 0.5043514000 1 H1_0 H 0.0119342289 0.2130648614 -1.7318407004 H 0.0677642000 0 H2_0 H -0.0212012770 0.2316279740 -2.0506545726 H 0.0677642000 0 H3_0 H 0.0117960599 0.1978027366 -2.1576436342 H 0.0677642000 0 H8_0 H -0.1006765051 0.2133245859 -2.0368457636 H 0.1201610000 0 C3_0 C -0.1123683566 0.0514295211 -1.4535623282 C3 -0.3694294000 2 C7_0 C -0.0469623622 0.0805155497 -1.3229741531 C3 -0.1393062000 2 N2_0 N -0.1952082133 0.1612689044 -1.9180612756 N -0.4826460000 1 N1_0 N -0.1538050685 0.0483146149 -1.6057000637 N 0.6580224000 2 C4_0 C -0.0946008133 0.0231334199 -1.3080400988 C3 -0.0094750000 2 C6_0 C -0.0301444491 0.0525290397 -1.1787390951 C3 -0.1201610000 2 H7_0 H -0.0273810108 0.1023380504 -1.3217239101 H 0.1201610000 0 O0_0 O -0.1699077450 0.0207451610 -1.6386573497 O1 -0.3770620000 2 O1_0 O -0.1734267735 0.0736242191 -1.7076398618 O1 -0.3770620000 2 C5_0 C -0.0539372871 0.0235180116 -1.1691555087 C3 -0.1201610000 2 H4_0 H -0.1141632202 0.0012589431 -1.3073994294 H 0.1201610000 0 H6_0 H 0.0018472209 0.0538415198 -1.0675773201 H 0.1201610000 0 H5_0 H -0.0408846679 0.0016356877 -1.0508839403 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2386 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.7761029271 _cell_length_b 7.1198647468 _cell_length_c 14.5208404476 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.8622630183 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2223171953 0.9305998580 0.1699058459 S2 -0.0456008000 3 C8_0 C -0.2156489016 0.9220626098 0.2873942162 C3 0.4517458000 2 C11_0 C -0.3682541259 0.9891764139 0.1922624908 C3 0.0995224000 2 N0_0 N -0.1197141252 0.8882948866 0.3251824754 N -0.5066723000 2 C9_0 C -0.3260940524 0.9538574502 0.3421877364 C3 -0.4854364000 2 C1_0 C -0.4263954663 1.0305150023 0.1117149794 C4 -0.1639421000 3 C10_0 C -0.4114655798 0.9940569459 0.2868264378 C3 -0.1193350000 2 C2_0 C -0.0037572268 0.8933793881 0.2867452921 C3 0.4659746000 2 H0_0 H -0.1333992681 0.8679098111 0.3971280593 H 0.3325750000 0 C0_0 C -0.3467518641 0.9480066140 0.4410666035 C2 0.5043514000 1 H1_0 H -0.4378466111 0.9024351668 0.0720518401 H 0.0677642000 0 H2_0 H -0.3762380798 1.1317657644 0.0628070717 H 0.0677642000 0 H3_0 H -0.5113691183 1.0939877549 0.1378234512 H 0.0677642000 0 H8_0 H -0.5006708698 1.0284276546 0.3182075052 H 0.1201610000 0 C3_0 C 0.0801465339 0.8751090876 0.3458971440 C3 -0.3694294000 2 C7_0 C 0.0404349049 0.9172073542 0.1899635438 C3 -0.1393062000 2 N2_0 N -0.3617113810 0.9391477247 0.5231305459 N -0.4826460000 1 N1_0 N 0.0496842771 0.8206556521 0.4422661408 N 0.6580224000 2 C4_0 C 0.1986906834 0.9022138161 0.3103818239 C3 -0.0094750000 2 C6_0 C 0.1579131525 0.9379281801 0.1557872865 C3 -0.1201610000 2 H7_0 H -0.0173422586 0.9172519223 0.1399933483 H 0.1201610000 0 O0_0 O -0.0562944986 0.7997881320 0.4799628652 O1 -0.3770620000 2 O1_0 O 0.1279394633 0.7899768841 0.4870117908 O1 -0.3770620000 2 C5_0 C 0.2378561192 0.9354605920 0.2159207062 C3 -0.1201610000 2 H4_0 H 0.2574405218 0.8962395740 0.3596404939 H 0.1201610000 0 H6_0 H 0.1870844455 0.9557604504 0.0804989289 H 0.1201610000 0 H5_0 H 0.3297849219 0.9546137699 0.1885990668 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2387 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.3031151261 _cell_length_b 8.4215229367 _cell_length_c 20.7096223842 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.8320863596 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7060724146 0.1466442082 -0.8495849605 S2 -0.0456008000 3 C8_0 C -0.8261503150 0.1359801919 -0.8585905928 C3 0.4517458000 2 C11_0 C -0.7119197315 0.3260594516 -0.8080679221 C3 0.0995224000 2 N0_0 N -0.8756037921 0.0187650763 -0.8891008017 N -0.5066723000 2 C9_0 C -0.8683397542 0.2709988195 -0.8314578353 C3 -0.4854364000 2 C1_0 C -0.6248455095 0.4003054056 -0.7824098073 C4 -0.1639421000 3 C10_0 C -0.8024172677 0.3767804474 -0.8027714549 C3 -0.1193350000 2 C2_0 C -0.8504449942 -0.1314982021 -0.9078152724 C3 0.4659746000 2 H0_0 H -0.9442122237 0.0438947611 -0.9009769796 H 0.3325750000 0 C0_0 C -0.9657285582 0.2959012891 -0.8333258771 C2 0.5043514000 1 H1_0 H -0.6386153220 0.5240955022 -0.7689308674 H 0.0677642000 0 H2_0 H -0.5685388151 0.4013041507 -0.8185668667 H 0.0677642000 0 H3_0 H -0.5990378477 0.3374164199 -0.7393883358 H 0.0677642000 0 H8_0 H -0.8225257215 0.4859236427 -0.7783747967 H 0.1201610000 0 C3_0 C -0.9136086758 -0.2284004000 -0.9445023215 C3 -0.3694294000 2 C7_0 C -0.7626226997 -0.1983200827 -0.8931125100 C3 -0.1393062000 2 N2_0 N -1.0468849602 0.3135153171 -0.8355765946 N -0.4826460000 1 N1_0 N -1.0065732923 -0.1786641442 -0.9600751081 N 0.6580224000 2 C4_0 C -0.8859184804 -0.3788113748 -0.9670395372 C3 -0.0094750000 2 C6_0 C -0.7373862123 -0.3474693269 -0.9151596471 C3 -0.1201610000 2 H7_0 H -0.7121641211 -0.1341230609 -0.8638562101 H 0.1201610000 0 O0_0 O -1.0558131533 -0.2610107707 -0.9964714044 O1 -0.3770620000 2 O1_0 O -1.0376959971 -0.0505631985 -0.9358639067 O1 -0.3770620000 2 C5_0 C -0.7985596938 -0.4386764631 -0.9529436620 C3 -0.1201610000 2 H4_0 H -0.9349312349 -0.4467551440 -0.9958464252 H 0.1201610000 0 H6_0 H -0.6683819955 -0.3929632456 -0.9031871474 H 0.1201610000 0 H5_0 H -0.7780410329 -0.5555449560 -0.9704881061 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2388 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8019228579 _cell_length_b 6.5774956305 _cell_length_c 21.7260205362 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.0931872176 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9665635156 0.6364136503 0.6500783118 S2 -0.0456008000 3 C8_0 C -1.1431211515 0.6922596156 0.6336958956 C3 0.4517458000 2 C11_0 C -0.8538153663 0.6686084315 0.5705371346 C3 0.0995224000 2 N0_0 N -1.2927578522 0.6879628939 0.6765729493 N -0.5066723000 2 C9_0 C -1.1130004477 0.7350344840 0.5679033177 C3 -0.4854364000 2 C1_0 C -0.6780417509 0.6475401046 0.5514615121 C4 -0.1639421000 3 C10_0 C -0.9485426679 0.7197496892 0.5330493948 C3 -0.1193350000 2 C2_0 C -1.3421027243 0.6797320964 0.7425525720 C3 0.4659746000 2 H0_0 H -1.3883298921 0.6936244835 0.6578962020 H 0.3325750000 0 C0_0 C -1.2287930958 0.7907965151 0.5379664433 C2 0.5043514000 1 H1_0 H -0.6207529148 0.7861143503 0.5619829106 H 0.0677642000 0 H2_0 H -0.6339215974 0.6193983107 0.4995950386 H 0.0677642000 0 H3_0 H -0.6396617398 0.5211963861 0.5762591751 H 0.0677642000 0 H8_0 H -0.9037555830 0.7475696868 0.4815761123 H 0.1201610000 0 C3_0 C -1.5084080912 0.6752011163 0.7769723335 C3 -0.3694294000 2 C7_0 C -1.2353399811 0.6764399798 0.7801975157 C3 -0.1393062000 2 N2_0 N -1.3198786067 0.8409258612 0.5108891629 N -0.4826460000 1 N1_0 N -1.6310741943 0.6773463406 0.7454074188 N 0.6580224000 2 C4_0 C -1.5593522725 0.6652963116 0.8445517168 C3 -0.0094750000 2 C6_0 C -1.2885055537 0.6642429410 0.8465342842 C3 -0.1201610000 2 H7_0 H -1.1081620058 0.6853310353 0.7571879838 H 0.1201610000 0 O0_0 O -1.5920877147 0.6804758639 0.6845317266 O1 -0.3770620000 2 O1_0 O -1.7730379854 0.6746399013 0.7783802202 O1 -0.3770620000 2 C5_0 C -1.4513305121 0.6575121656 0.8794746990 C3 -0.1201610000 2 H4_0 H -1.6867212445 0.6609103049 0.8677882394 H 0.1201610000 0 H6_0 H -1.2020270328 0.6597640678 0.8736736269 H 0.1201610000 0 H5_0 H -1.4903743191 0.6430488919 0.9315802331 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2389 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.5379372963 _cell_length_b 23.8461648406 _cell_length_c 11.7517343364 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.6072161582 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0044855702 0.4057172433 0.3591115862 S2 -0.0456008000 3 C8_0 C -0.1527848848 0.3763664275 0.4635754240 C3 0.4517458000 2 C11_0 C -0.0062674143 0.3428026583 0.2860971354 C3 0.0995224000 2 N0_0 N -0.2052150877 0.4083680264 0.5545392958 N -0.5066723000 2 C9_0 C -0.2039334345 0.3191435419 0.4416000069 C3 -0.4854364000 2 C1_0 C 0.0984901471 0.3408186253 0.1774293268 C4 -0.1639421000 3 C10_0 C -0.1165116664 0.3003655921 0.3409830896 C3 -0.1193350000 2 C2_0 C -0.0451546583 0.4030987946 0.6732277800 C3 0.4659746000 2 H0_0 H -0.3510958903 0.4422208233 0.5334451730 H 0.3325750000 0 C0_0 C -0.3390036340 0.2853443695 0.5111081774 C2 0.5043514000 1 H1_0 H 0.2738737178 0.3730322065 0.1810422596 H 0.0677642000 0 H2_0 H -0.0949606865 0.3480821998 0.0960075527 H 0.0677642000 0 H3_0 H 0.1982300485 0.2998096211 0.1684107866 H 0.0677642000 0 H8_0 H -0.1391630101 0.2572757453 0.3092059066 H 0.1201610000 0 C3_0 C -0.0961706109 0.4394874564 0.7622851065 C3 -0.3694294000 2 C7_0 C 0.1852197246 0.3613709182 0.7130961216 C3 -0.1393062000 2 N2_0 N -0.4561907929 0.2587439131 0.5691320311 N -0.4826460000 1 N1_0 N -0.3222446544 0.4834161413 0.7337143058 N 0.6580224000 2 C4_0 C 0.0785057558 0.4337765022 0.8831258800 C3 -0.0094750000 2 C6_0 C 0.3522265363 0.3562786498 0.8322789166 C3 -0.1201610000 2 H7_0 H 0.2336458510 0.3333639605 0.6478074728 H 0.1201610000 0 O0_0 O -0.4909675066 0.4889928319 0.6266776117 O1 -0.3770620000 2 O1_0 O -0.3476634705 0.5152988017 0.8142377885 O1 -0.3770620000 2 C5_0 C 0.3008039424 0.3926331500 0.9186573935 C3 -0.1201610000 2 H4_0 H 0.0325806253 0.4625022461 0.9475223965 H 0.1201610000 0 H6_0 H 0.5283055545 0.3237066453 0.8591261518 H 0.1201610000 0 H5_0 H 0.4335575268 0.3886403347 1.0123662858 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2390 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 10.7494086594 _cell_length_b 14.3893641455 _cell_length_c 16.3331747853 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.4399802815 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7749824615 -0.5672124987 -0.4785555579 S2 -0.0456008000 3 C8_0 C -0.8836501497 -0.5067403612 -0.5561775489 C3 0.4517458000 2 C11_0 C -0.6942328638 -0.4667746949 -0.4357310208 C3 0.0995224000 2 N0_0 N -0.9835067566 -0.5420542790 -0.6173477826 N -0.5066723000 2 C9_0 C -0.8568817604 -0.4111796573 -0.5483460296 C3 -0.4854364000 2 C1_0 C -0.5821914641 -0.4708637347 -0.3605518911 C4 -0.1639421000 3 C10_0 C -0.7491298206 -0.3902110442 -0.4798761610 C3 -0.1193350000 2 C2_0 C -1.0314643371 -0.6300279452 -0.6344257922 C3 0.4659746000 2 H0_0 H -1.0376839606 -0.4942851841 -0.6591421955 H 0.3325750000 0 C0_0 C -0.9333600123 -0.3437602617 -0.6003066742 C2 0.5043514000 1 H1_0 H -0.4936651257 -0.4932798140 -0.3769950451 H 0.0677642000 0 H2_0 H -0.5995594404 -0.5186211929 -0.3120937818 H 0.0677642000 0 H3_0 H -0.5632283497 -0.4011400690 -0.3329711181 H 0.0677642000 0 H8_0 H -0.7145505566 -0.3201179070 -0.4626925603 H 0.1201610000 0 C3_0 C -1.1388567266 -0.6462164138 -0.7054026730 C3 -0.3694294000 2 C7_0 C -0.9816610068 -0.7081234618 -0.5846784761 C3 -0.1393062000 2 N2_0 N -0.9986542083 -0.2874838066 -0.6419653782 N -0.4826460000 1 N1_0 N -1.1985297030 -0.5731040098 -0.7611377425 N 0.6580224000 2 C4_0 C -1.1926787594 -0.7352831340 -0.7227909075 C3 -0.0094750000 2 C6_0 C -1.0368500414 -0.7950590439 -0.6023544101 C3 -0.1201610000 2 H7_0 H -0.9012320501 -0.7001166003 -0.5296588852 H 0.1201610000 0 O0_0 O -1.1648501393 -0.4893164519 -0.7427334065 O1 -0.3770620000 2 O1_0 O -1.2822695754 -0.5924016371 -0.8264137275 O1 -0.3770620000 2 C5_0 C -1.1428048536 -0.8097014564 -0.6714836024 C3 -0.1201610000 2 H4_0 H -1.2765929529 -0.7432756511 -0.7758576435 H 0.1201610000 0 H6_0 H -0.9977327956 -0.8524285564 -0.5601375270 H 0.1201610000 0 H5_0 H -1.1874532609 -0.8779040001 -0.6841919194 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2391 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 11.3133726828 _cell_length_b 11.9610500775 _cell_length_c 17.7218815198 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.6325708065 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0580260900 -0.3223729473 -0.1054208529 S2 -0.0456008000 3 C8_0 C -0.9614934174 -0.2281073306 -0.1485675309 C3 0.4517458000 2 C11_0 C -0.9798436260 -0.4372226209 -0.1414102153 C3 0.0995224000 2 N0_0 N -0.9656969085 -0.1135780805 -0.1438937779 N -0.5066723000 2 C9_0 C -0.8712225923 -0.2854053182 -0.1892513088 C3 -0.4854364000 2 C1_0 C -1.0227618731 -0.5528385798 -0.1249769223 C4 -0.1639421000 3 C10_0 C -0.8831141883 -0.4039862761 -0.1846140794 C3 -0.1193350000 2 C2_0 C -1.0447038845 -0.0441451712 -0.1064825348 C3 0.4659746000 2 H0_0 H -0.8916049027 -0.0703351141 -0.1640601457 H 0.3325750000 0 C0_0 C -0.7795375707 -0.2265266164 -0.2279224741 C2 0.5043514000 1 H1_0 H -1.0284291508 -0.5703607281 -0.0638602912 H 0.0677642000 0 H2_0 H -0.9610887358 -0.6129218085 -0.1517842201 H 0.0677642000 0 H3_0 H -1.1106252551 -0.5672667999 -0.1473806886 H 0.0677642000 0 H8_0 H -0.8225783855 -0.4625047294 -0.2129366351 H 0.1201610000 0 C3_0 C -1.0134944820 0.0694398314 -0.0908065734 C3 -0.3694294000 2 C7_0 C -1.1580435626 -0.0803801652 -0.0803859227 C3 -0.1393062000 2 N2_0 N -0.7060402969 -0.1713089186 -0.2578505563 N -0.4826460000 1 N1_0 N -0.8994887916 0.1154927322 -0.1118664614 N 0.6580224000 2 C4_0 C -1.0918796915 0.1393616780 -0.0493040004 C3 -0.0094750000 2 C6_0 C -1.2334324223 -0.0100986226 -0.0394568024 C3 -0.1201610000 2 H7_0 H -1.1891131760 -0.1636993428 -0.0941315613 H 0.1201610000 0 O0_0 O -0.8702327427 0.2070369493 -0.0849041443 O1 -0.3770620000 2 O1_0 O -0.8307149948 0.0605362261 -0.1565097082 O1 -0.3770620000 2 C5_0 C -1.2007657564 0.1002675379 -0.0229072044 C3 -0.1201610000 2 H4_0 H -1.0623829778 0.2240669670 -0.0379741343 H 0.1201610000 0 H6_0 H -1.3198205820 -0.0420519426 -0.0205886240 H 0.1201610000 0 H5_0 H -1.2605514170 0.1543799916 0.0100481786 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2392 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1794000284 _cell_length_b 22.9140503250 _cell_length_c 7.5935979485 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.1213825710 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6095577713 -0.1429063919 -1.3371247572 S2 -0.0456008000 3 C8_0 C 0.4024149595 -0.1215471538 -1.3271433270 C3 0.4517458000 2 C11_0 C 0.5555813427 -0.2166893684 -1.3281512666 C3 0.0995224000 2 N0_0 N 0.3419307987 -0.0655571833 -1.3232662138 N -0.5066723000 2 C9_0 C 0.2965812833 -0.1707223144 -1.3203123590 C3 -0.4854364000 2 C1_0 C 0.6758026679 -0.2622141190 -1.3092066206 C4 -0.1639421000 3 C10_0 C 0.3872613585 -0.2242387623 -1.3231808361 C3 -0.1193350000 2 C2_0 C 0.4220857299 -0.0123879560 -1.3306256583 C3 0.4659746000 2 H0_0 H 0.2116907308 -0.0605713592 -1.3142665465 H 0.3325750000 0 C0_0 C 0.1174217226 -0.1670624432 -1.3038030769 C2 0.5043514000 1 H1_0 H 0.6271081655 -0.3054102597 -1.3254570713 H 0.0677642000 0 H2_0 H 0.6636886935 -0.2602355511 -1.1581526988 H 0.0677642000 0 H3_0 H 0.8271092762 -0.2573345458 -1.4251187220 H 0.0677642000 0 H8_0 H 0.3253108307 -0.2669067647 -1.3149523655 H 0.1201610000 0 C3_0 C 0.3214811686 0.0403250645 -1.3179158572 C3 -0.3694294000 2 C7_0 C 0.6027243742 -0.0057674609 -1.3507364075 C3 -0.1393062000 2 N2_0 N -0.0325574426 -0.1640955885 -1.2881055700 N -0.4826460000 1 N1_0 N 0.1412468671 0.0404667087 -1.3071277831 N 0.6580224000 2 C4_0 C 0.4002502523 0.0951602514 -1.3217912438 C3 -0.0094750000 2 C6_0 C 0.6783204957 0.0487537415 -1.3562440713 C3 -0.1201610000 2 H7_0 H 0.6871228470 -0.0439484639 -1.3638475027 H 0.1201610000 0 O0_0 O 0.0651178915 -0.0077460176 -1.3083216387 O1 -0.3770620000 2 O1_0 O 0.0628468275 0.0878480420 -1.2999788711 O1 -0.3770620000 2 C5_0 C 0.5768579344 0.0997541787 -1.3408745717 C3 -0.1201610000 2 H4_0 H 0.3173969870 0.1334994901 -1.3101665296 H 0.1201610000 0 H6_0 H 0.8176625375 0.0515491858 -1.3706401989 H 0.1201610000 0 H5_0 H 0.6376350598 0.1424724009 -1.3467662980 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2393 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 27.9272841868 _cell_length_b 42.2569475602 _cell_length_c 4.1110699582 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4715517518 0.5687237959 -2.2314701911 S2 -0.0456008000 3 C8_0 C -0.4204379333 0.5550487434 -2.0439473890 C3 0.4517458000 2 C11_0 C -0.4497891291 0.6069435998 -2.2610532110 C3 0.0995224000 2 N0_0 N -0.4184193052 0.5235304415 -1.9511593399 N -0.5066723000 2 C9_0 C -0.3873730760 0.5795575411 -2.0044576490 C3 -0.4854364000 2 C1_0 C -0.4800292180 0.6321465376 -2.4103392447 C4 -0.1639421000 3 C10_0 C -0.4044734657 0.6089679313 -2.1337396818 C3 -0.1193350000 2 C2_0 C -0.3830960868 0.5020070953 -2.0218044707 C3 0.4659746000 2 H0_0 H -0.4484311771 0.5132784359 -1.8507132119 H 0.3325750000 0 C0_0 C -0.3437810376 0.5762249173 -1.8345892345 C2 0.5043514000 1 H1_0 H -0.5141573727 0.6349797813 -2.2812681874 H 0.0677642000 0 H2_0 H -0.4885388131 0.6269454896 -2.6654949641 H 0.0677642000 0 H3_0 H -0.4614017917 0.6549460271 -2.4004903086 H 0.0677642000 0 H8_0 H -0.3834850723 0.6306905429 -2.1296085566 H 0.1201610000 0 C3_0 C -0.3866122202 0.4696006511 -1.9230173361 C3 -0.3694294000 2 C7_0 C -0.3416915646 0.5106330478 -2.1986620140 C3 -0.1393062000 2 N2_0 N -0.3080636498 0.5733886868 -1.6883218621 N -0.4826460000 1 N1_0 N -0.4274243159 0.4574249740 -1.7523659439 N 0.6580224000 2 C4_0 C -0.3494900049 0.4480520609 -1.9897193520 C3 -0.0094750000 2 C6_0 C -0.3057324207 0.4890225188 -2.2618426444 C3 -0.1201610000 2 H7_0 H -0.3382428794 0.5346709755 -2.2898777967 H 0.1201610000 0 O0_0 O -0.4625099640 0.4757156065 -1.6985239566 O1 -0.3770620000 2 O1_0 O -0.4277533447 0.4292823590 -1.6614363990 O1 -0.3770620000 2 C5_0 C -0.3088121282 0.4575024936 -2.1536707175 C3 -0.1201610000 2 H4_0 H -0.3543289319 0.4238158193 -1.9073939861 H 0.1201610000 0 H6_0 H -0.2746453790 0.4967380920 -2.4013879975 H 0.1201610000 0 H5_0 H -0.2794577357 0.4410822575 -2.1974853701 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2394 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1686438138 _cell_length_b 30.9243425019 _cell_length_c 9.3136421884 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.9338102239 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9092855156 0.6253568991 0.6964659600 S2 -0.0456008000 3 C8_0 C -0.8044161669 0.6189109873 0.5234100442 C3 0.4517458000 2 C11_0 C -0.8985163171 0.5701658257 0.7312004585 C3 0.0995224000 2 N0_0 N -0.7631138959 0.6548717328 0.4386605893 N -0.5066723000 2 C9_0 C -0.7666414450 0.5750002864 0.4939111701 C3 -0.4854364000 2 C1_0 C -0.9691840505 0.5516591129 0.8721440055 C4 -0.1639421000 3 C10_0 C -0.8219002519 0.5478725284 0.6129551616 C3 -0.1193350000 2 C2_0 C -0.9033189006 0.6620037073 0.2991270187 C3 0.4659746000 2 H0_0 H -0.6310350746 0.6807427348 0.4827500998 H 0.3325750000 0 C0_0 C -0.6683618984 0.5585280776 0.3647409833 C2 0.5043514000 1 H1_0 H -1.2296014882 0.5522384998 0.8815126461 H 0.0677642000 0 H2_0 H -0.8458057856 0.5688820987 0.9661673547 H 0.0677642000 0 H3_0 H -0.8909845031 0.5177711754 0.8786665908 H 0.0677642000 0 H8_0 H -0.7946841194 0.5129096732 0.6122689483 H 0.1201610000 0 C3_0 C -0.8471402746 0.7007322004 0.2220269658 C3 -0.3694294000 2 C7_0 C -1.1189914742 0.6318822064 0.2265976189 C3 -0.1393062000 2 N2_0 N -0.5852326706 0.5441811307 0.2588407220 N -0.4826460000 1 N1_0 N -0.6327584309 0.7340043939 0.2830312381 N 0.6580224000 2 C4_0 C -1.0011655905 0.7078671051 0.0815022026 C3 -0.0094750000 2 C6_0 C -1.2662733909 0.6393352715 0.0876711217 C3 -0.1201610000 2 H7_0 H -1.1756901542 0.6024664958 0.2817779673 H 0.1201610000 0 O0_0 O -0.4709616630 0.7274320230 0.4049614726 O1 -0.3770620000 2 O1_0 O -0.6071115124 0.7683270207 0.2151068930 O1 -0.3770620000 2 C5_0 C -1.2084445736 0.6774367850 0.0129804559 C3 -0.1201610000 2 H4_0 H -0.9544959409 0.7381987397 0.0292787967 H 0.1201610000 0 H6_0 H -1.4344811556 0.6151420995 0.0378008621 H 0.1201610000 0 H5_0 H -1.3293409788 0.6838526824 -0.0951511734 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2395 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_1 2_1 2' _symmetry_Int_Tables_number 92 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -y+1/2,x+1/2,z+1/4 4 y+1/2,-x+1/2,z+3/4 5 -x+1/2,y+1/2,-z+1/4 6 x+1/2,-y+1/2,-z+3/4 7 y,x,-z 8 -y,-x,-z+1/2 _cell_length_a 7.8344347418 _cell_length_b 7.8344347418 _cell_length_c 39.1950869199 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0536603220 0.2375367401 -0.5328461050 S2 -0.0456008000 3 C8_0 C -0.0244895456 0.0323355412 -0.5480433996 C3 0.4517458000 2 C11_0 C -0.2562509283 0.1933269909 -0.5171612758 C3 0.0995224000 2 N0_0 N 0.1186081873 -0.0309198904 -0.5636455036 N -0.5066723000 2 C9_0 C -0.1711479024 -0.0656122680 -0.5415917827 C3 -0.4854364000 2 C1_0 C -0.3586211015 0.3298968666 -0.5004595448 C4 -0.1639421000 3 C10_0 C -0.3000178354 0.0279504695 -0.5238223365 C3 -0.1193350000 2 C2_0 C 0.2643270915 0.0466946605 -0.5753661031 C3 0.4659746000 2 H0_0 H 0.1182738826 -0.1601086145 -0.5692217954 H 0.3325750000 0 C0_0 C -0.1915440725 -0.2367878948 -0.5518501576 C2 0.5043514000 1 H1_0 H -0.3685394873 0.4425461104 -0.5170264899 H 0.0677642000 0 H2_0 H -0.3034647271 0.3707312199 -0.4759901970 H 0.0677642000 0 H3_0 H -0.4875200468 0.2817533049 -0.4952749850 H 0.0677642000 0 H8_0 H -0.4224384202 -0.0269729288 -0.5166862014 H 0.1201610000 0 C3_0 C 0.3889589584 -0.0496463625 -0.5941567335 C3 -0.3694294000 2 C7_0 C 0.2994827576 0.2221970018 -0.5707935773 C3 -0.1393062000 2 N2_0 N -0.2129847951 -0.3790163544 -0.5601023187 N -0.4826460000 1 N1_0 N 0.3726522599 -0.2297423573 -0.5999117730 N 0.6580224000 2 C4_0 C 0.5350813226 0.0291643310 -0.6077296078 C3 -0.0094750000 2 C6_0 C 0.4464690827 0.2965635317 -0.5836618069 C3 -0.1201610000 2 H7_0 H 0.2088010867 0.3033289694 -0.5575009347 H 0.1201610000 0 O0_0 O 0.2564324673 -0.3114938278 -0.5842697591 O1 -0.3770620000 2 O1_0 O 0.4735078590 -0.3037587979 -0.6193707261 O1 -0.3770620000 2 C5_0 C 0.5654169370 0.2006620831 -0.6022589939 C3 -0.1201610000 2 H4_0 H 0.6235315156 -0.0488242959 -0.6223880628 H 0.1201610000 0 H6_0 H 0.4681542178 0.4323032833 -0.5796625503 H 0.1201610000 0 H5_0 H 0.6809884874 0.2602393373 -0.6119915776 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2396 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.0269305360 _cell_length_b 24.2884177670 _cell_length_c 12.6596606879 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.5141681051 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4872460955 0.1196372660 0.7597250508 S2 -0.0456008000 3 C8_0 C -0.4785640069 0.1312982178 0.8946728062 C3 0.4517458000 2 C11_0 C -0.3213254588 0.0540071111 0.7765139361 C3 0.0995224000 2 N0_0 N -0.6019778144 0.1771121849 0.9422528464 N -0.5066723000 2 C9_0 C -0.3524904317 0.0849768727 0.9502438520 C3 -0.4854364000 2 C1_0 C -0.2542946580 0.0192399349 0.6831980913 C4 -0.1639421000 3 C10_0 C -0.2656821978 0.0413899026 0.8816993824 C3 -0.1193350000 2 C2_0 C -0.5928086298 0.2314758618 0.9130322594 C3 0.4659746000 2 H0_0 H -0.7040520073 0.1720599034 1.0139841263 H 0.3325750000 0 C0_0 C -0.3055311324 0.0827872578 1.0618746574 C2 0.5043514000 1 H1_0 H -0.1048644862 -0.0165785712 0.7105088141 H 0.0677642000 0 H2_0 H -0.1174492967 0.0422607736 0.6255996340 H 0.0677642000 0 H3_0 H -0.4865440858 0.0040528566 0.6414451185 H 0.0677642000 0 H8_0 H -0.1609623210 0.0022804386 0.9093826604 H 0.1201610000 0 C3_0 C -0.7327163412 0.2731387538 0.9762744617 C3 -0.3694294000 2 C7_0 C -0.4401750949 0.2493122408 0.8224999021 C3 -0.1393062000 2 N2_0 N -0.2618149166 0.0800391475 1.1543168416 N -0.4826460000 1 N1_0 N -0.9002807895 0.2603781546 1.0686386416 N 0.6580224000 2 C4_0 C -0.7173806585 0.3290632121 0.9479693426 C3 -0.0094750000 2 C6_0 C -0.4290599110 0.3044576932 0.7959113060 C3 -0.1201610000 2 H7_0 H -0.3206738775 0.2197223952 0.7732022075 H 0.1201610000 0 O0_0 O -1.0214871683 0.2983642282 1.1197509177 O1 -0.3770620000 2 O1_0 O -0.9274861039 0.2104802720 1.0965121895 O1 -0.3770620000 2 C5_0 C -0.5691800767 0.3449197191 0.8582106453 C3 -0.1201610000 2 H4_0 H -0.8308162940 0.3586568833 0.9985949532 H 0.1201610000 0 H6_0 H -0.3029037135 0.3163057100 0.7264473523 H 0.1201610000 0 H5_0 H -0.5600534964 0.3879862983 0.8347996737 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2397 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 16.8292325327 _cell_length_b 9.5874742588 _cell_length_c 7.3556331126 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0546746298 0.5868739460 0.5451706262 S2 -0.0456008000 3 C8_0 C -0.1560361110 0.6150166084 0.5580311113 C3 0.4517458000 2 C11_0 C -0.0634069877 0.4107534978 0.5959235544 C3 0.0995224000 2 N0_0 N -0.1956465482 0.7363540290 0.5165695625 N -0.5066723000 2 C9_0 C -0.1946356089 0.4908153585 0.6075572843 C3 -0.4854364000 2 C1_0 C 0.0068310246 0.3171466222 0.5857897043 C4 -0.1639421000 3 C10_0 C -0.1408737263 0.3766858270 0.6290269457 C3 -0.1193350000 2 C2_0 C -0.1689590661 0.8608965943 0.4480012733 C3 0.4659746000 2 H0_0 H -0.2572221860 0.7330977077 0.5188742373 H 0.3325750000 0 C0_0 C -0.2777109125 0.4756020820 0.6204619477 C2 0.5043514000 1 H1_0 H 0.0575648208 0.3575580247 0.6628071934 H 0.0677642000 0 H2_0 H 0.0272753551 0.3048985572 0.4446946602 H 0.0677642000 0 H3_0 H -0.0090093192 0.2138299274 0.6379781557 H 0.0677642000 0 H8_0 H -0.1591950570 0.2712815781 0.6638742188 H 0.1201610000 0 C3_0 C -0.2240441350 0.9643656382 0.3841655667 C3 -0.3694294000 2 C7_0 C -0.0874854894 0.8951662428 0.4351212354 C3 -0.1393062000 2 N2_0 N -0.3465363595 0.4582831473 0.6297777324 N -0.4826460000 1 N1_0 N -0.3084447999 0.9456095690 0.3915030121 N 0.6580224000 2 C4_0 C -0.1964981874 1.0897852483 0.3075130896 C3 -0.0094750000 2 C6_0 C -0.0617186447 1.0181304904 0.3564851260 C3 -0.1201610000 2 H7_0 H -0.0431004730 0.8238457864 0.4884536659 H 0.1201610000 0 O0_0 O -0.3363834338 0.8348934052 0.4611336314 O1 -0.3770620000 2 O1_0 O -0.3531995102 1.0378362839 0.3292282984 O1 -0.3770620000 2 C5_0 C -0.1163413953 1.1167249917 0.2902773345 C3 -0.1201610000 2 H4_0 H -0.2405164198 1.1649239292 0.2622087112 H 0.1201610000 0 H6_0 H 0.0021059583 1.0373464538 0.3485944611 H 0.1201610000 0 H5_0 H -0.0968626837 1.2146147209 0.2297499361 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2398 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 3.9839368869 _cell_length_b 42.6006461163 _cell_length_c 7.2148337700 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1506896821 0.8343954898 0.6944342108 S2 -0.0456008000 3 C8_0 C -0.3008435175 0.8440067840 0.4771306607 C3 0.4517458000 2 C11_0 C -0.2869313170 0.7957581931 0.6763874338 C3 0.0995224000 2 N0_0 N -0.2710152918 0.8722135493 0.3872965339 N -0.5066723000 2 C9_0 C -0.4597647147 0.8179913352 0.3958619425 C3 -0.4854364000 2 C1_0 C -0.2234233121 0.7727672962 0.8279982292 C4 -0.1639421000 3 C10_0 C -0.4466454065 0.7907844353 0.5110914950 C3 -0.1193350000 2 C2_0 C -0.1268553377 0.9001156797 0.4378709064 C3 0.4659746000 2 H0_0 H -0.3654857676 0.8733376329 0.2533389875 H 0.3325750000 0 C0_0 C -0.6223547579 0.8195774797 0.2229994724 C2 0.5043514000 1 H1_0 H -0.3157272729 0.7815211598 0.9615393984 H 0.0677642000 0 H2_0 H 0.0459044362 0.7680177492 0.8447124621 H 0.0677642000 0 H3_0 H -0.3513883441 0.7505581693 0.7968037542 H 0.0677642000 0 H8_0 H -0.5568389262 0.7683626847 0.4724955753 H 0.1201610000 0 C3_0 C -0.1252058376 0.9259977745 0.3106045792 C3 -0.3694294000 2 C7_0 C 0.0240425699 0.9052695669 0.6126553839 C3 -0.1393062000 2 N2_0 N -0.7626429504 0.8214210786 0.0806182476 N -0.4826460000 1 N1_0 N -0.2848610338 0.9247767806 0.1321278093 N 0.6580224000 2 C4_0 C 0.0262283265 0.9546467469 0.3588022400 C3 -0.0094750000 2 C6_0 C 0.1705509634 0.9337277844 0.6578459641 C3 -0.1201610000 2 H7_0 H 0.0255871728 0.8867535478 0.7163231755 H 0.1201610000 0 O0_0 O -0.4198651266 0.8993561084 0.0785296984 O1 -0.3770620000 2 O1_0 O -0.2926597117 0.9488493136 0.0341737632 O1 -0.3770620000 2 C5_0 C 0.1735170288 0.9586620727 0.5304239557 C3 -0.1201610000 2 H4_0 H 0.0234839098 0.9732042282 0.2553262207 H 0.1201610000 0 H6_0 H 0.2875454178 0.9365121216 0.7933973855 H 0.1201610000 0 H5_0 H 0.2901102820 0.9809403788 0.5666587424 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2399 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.5774796488 _cell_length_b 6.9504637856 _cell_length_c 19.0752725176 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.6673942702 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5649249943 0.3839148414 -0.6821129559 S2 -0.0456008000 3 C8_0 C -0.3382585408 0.5769781104 -0.7061931908 C3 0.4517458000 2 C11_0 C -0.6768532101 0.4807181061 -0.5996906936 C3 0.0995224000 2 N0_0 N -0.1672400668 0.5733418005 -0.7703783228 N -0.5066723000 2 C9_0 C -0.3514693953 0.7133462250 -0.6520861859 C3 -0.4854364000 2 C1_0 C -0.8870989702 0.3761520612 -0.5477391501 C4 -0.1639421000 3 C10_0 C -0.5485236362 0.6565963168 -0.5921323122 C3 -0.1193350000 2 C2_0 C -0.1173207990 0.7206627564 -0.8182435403 C3 0.4659746000 2 H0_0 H -0.0524835257 0.4502418063 -0.7860654440 H 0.3325750000 0 C0_0 C -0.1702757148 0.8778571269 -0.6535007725 C2 0.5043514000 1 H1_0 H -0.9127935424 0.4543173054 -0.4974628659 H 0.0677642000 0 H2_0 H -0.8100844130 0.2298882830 -0.5380760494 H 0.0677642000 0 H3_0 H -1.1042659687 0.3616104833 -0.5667052731 H 0.0677642000 0 H8_0 H -0.5898480653 0.7441098272 -0.5448202108 H 0.1201610000 0 C3_0 C 0.1028434428 0.7039478453 -0.8772352131 C3 -0.3694294000 2 C7_0 C -0.2855879539 0.8913873722 -0.8129943785 C3 -0.1393062000 2 N2_0 N -0.0158342260 1.0121579288 -0.6534763711 N -0.4826460000 1 N1_0 N 0.2894162599 0.5387584723 -0.8878147286 N 0.6580224000 2 C4_0 C 0.1482016248 0.8524133955 -0.9273260722 C3 -0.0094750000 2 C6_0 C -0.2398061164 1.0352586965 -0.8631685275 C3 -0.1201610000 2 H7_0 H -0.4597998540 0.9067118988 -0.7696044047 H 0.1201610000 0 O0_0 O 0.4991236236 0.5407624415 -0.9353859944 O1 -0.3770620000 2 O1_0 O 0.2397209344 0.3934083008 -0.8479893639 O1 -0.3770620000 2 C5_0 C -0.0210496016 1.0169341323 -0.9206400969 C3 -0.1201610000 2 H4_0 H 0.3203486667 0.8347316861 -0.9708942715 H 0.1201610000 0 H6_0 H -0.3800225868 1.1625707970 -0.8585541751 H 0.1201610000 0 H5_0 H 0.0164957663 1.1312786978 -0.9595602123 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2400 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.3523405735 _cell_length_b 8.0004201414 _cell_length_c 12.3284673251 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.4640758838 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6202253229 0.5607660405 -0.6980701136 S2 -0.0456008000 3 C8_0 C -0.7060275058 0.4720565460 -0.8277249517 C3 0.4517458000 2 C11_0 C -0.7070768475 0.5184733271 -0.6273689159 C3 0.0995224000 2 N0_0 N -0.6735803066 0.4546180572 -0.9212096667 N -0.5066723000 2 C9_0 C -0.8013571543 0.4169662225 -0.8174496720 C3 -0.4854364000 2 C1_0 C -0.6753425822 0.5553724359 -0.4998974045 C4 -0.1639421000 3 C10_0 C -0.8008373321 0.4453937680 -0.7026658525 C3 -0.1193350000 2 C2_0 C -0.7308315923 0.4983488777 -1.0358642578 C3 0.4659746000 2 H0_0 H -0.5987338808 0.4047067183 -0.9068730458 H 0.3325750000 0 C0_0 C -0.8833554025 0.3306001627 -0.9082960254 C2 0.5043514000 1 H1_0 H -0.6253030453 0.6682097476 -0.4724176377 H 0.0677642000 0 H2_0 H -0.6281737393 0.4515371146 -0.4457669042 H 0.0677642000 0 H3_0 H -0.7487589961 0.5723315603 -0.4813236344 H 0.0677642000 0 H8_0 H -0.8667157292 0.4088557464 -0.6761940823 H 0.1201610000 0 C3_0 C -0.6921093623 0.4596132550 -1.1262343767 C3 -0.3694294000 2 C7_0 C -0.8290603739 0.5885381994 -1.0695769414 C3 -0.1393062000 2 N2_0 N -0.9498254322 0.2578638903 -0.9844019046 N -0.4826460000 1 N1_0 N -0.5924719537 0.3730009453 -1.1035582136 N 0.6580224000 2 C4_0 C -0.7517351938 0.5063055117 -1.2433258475 C3 -0.0094750000 2 C6_0 C -0.8853939164 0.6347260152 -1.1849422063 C3 -0.1201610000 2 H7_0 H -0.8596626787 0.6245281930 -1.0028057034 H 0.1201610000 0 O0_0 O -0.5363978788 0.3247805297 -0.9999211116 O1 -0.3770620000 2 O1_0 O -0.5617474596 0.3469365042 -1.1858944966 O1 -0.3770620000 2 C5_0 C -0.8482475589 0.5918284407 -1.2738754530 C3 -0.1201610000 2 H4_0 H -0.7187076634 0.4716778628 -1.3081439946 H 0.1201610000 0 H6_0 H -0.9593581269 0.7079649195 -1.2064929805 H 0.1201610000 0 H5_0 H -0.8952505204 0.6266149117 -1.3645873475 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2401 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 11.0641132573 _cell_length_b 11.0329328453 _cell_length_c 19.7344962188 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9756283562 0.3428865371 0.6104297976 S2 -0.0456008000 3 C8_0 C 1.1051734566 0.2676043811 0.6353170174 C3 0.4517458000 2 C11_0 C 1.0033990942 0.4640535438 0.6639122274 C3 0.0995224000 2 N0_0 N 1.1460326322 0.1601579074 0.6072694156 N -0.5066723000 2 C9_0 C 1.1693341843 0.3374281431 0.6820591196 C3 -0.4854364000 2 C1_0 C 0.9129058634 0.5630388075 0.6725686837 C4 -0.1639421000 3 C10_0 C 1.1110917803 0.4495860304 0.6972765438 C3 -0.1193350000 2 C2_0 C 1.0812122672 0.0557556318 0.5979499070 C3 0.4659746000 2 H0_0 H 1.2314503460 0.1561709882 0.5866785699 H 0.3325750000 0 C0_0 C 1.2764377730 0.2944982998 0.7126801739 C2 0.5043514000 1 H1_0 H 0.8457848867 0.5382223971 0.7114153860 H 0.0677642000 0 H2_0 H 0.8642896447 0.5825035539 0.6253284858 H 0.0677642000 0 H3_0 H 0.9584753886 0.6457938472 0.6898639492 H 0.0677642000 0 H8_0 H 1.1463282007 0.5164789868 0.7325208916 H 0.1201610000 0 C3_0 C 1.1273841134 -0.0420048829 0.5580361258 C3 -0.3694294000 2 C7_0 C 0.9662416406 0.0395406371 0.6278359097 C3 -0.1393062000 2 N2_0 N 1.3633400848 0.2554404232 0.7385627067 N -0.4826460000 1 N1_0 N 1.2420448271 -0.0353569140 0.5242649809 N 0.6580224000 2 C4_0 C 1.0592342010 -0.1481220409 0.5482397496 C3 -0.0094750000 2 C6_0 C 0.9006862171 -0.0654339579 0.6172467093 C3 -0.1201610000 2 H7_0 H 0.9304766709 0.1114706457 0.6599494026 H 0.1201610000 0 O0_0 O 1.3091688406 0.0557513451 0.5335203182 O1 -0.3770620000 2 O1_0 O 1.2723547584 -0.1197032919 0.4857363603 O1 -0.3770620000 2 C5_0 C 0.9459605654 -0.1599650628 0.5767958343 C3 -0.1201610000 2 H4_0 H 1.0980034015 -0.2197309619 0.5172058079 H 0.1201610000 0 H6_0 H 0.8122498702 -0.0750667726 0.6410140119 H 0.1201610000 0 H5_0 H 0.8931141397 -0.2413357298 0.5676187615 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2402 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.9931008158 _cell_length_b 8.3678749356 _cell_length_c 15.9593799886 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.1349665269 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0296300985 0.0091960419 0.8498825591 S2 -0.0456008000 3 C8_0 C 0.0715684260 0.1777939498 0.8259916477 C3 0.4517458000 2 C11_0 C -0.1249727424 0.1043731968 0.9287507913 C3 0.0995224000 2 N0_0 N 0.1723245939 0.1745852352 0.7614024217 N -0.5066723000 2 C9_0 C 0.0334878249 0.3033477815 0.8791695785 C3 -0.4854364000 2 C1_0 C -0.2444156426 0.0210081290 0.9753702784 C4 -0.1639421000 3 C10_0 C -0.0774645047 0.2591465676 0.9378396777 C3 -0.1193350000 2 C2_0 C 0.3198896033 0.2167592150 0.7667241025 C3 0.4659746000 2 H0_0 H 0.1385853847 0.1361001855 0.7028247945 H 0.3325750000 0 C0_0 C 0.0906961802 0.4598449403 0.8726219203 C2 0.5043514000 1 H1_0 H -0.2088916616 -0.0979867846 0.9967090589 H 0.0677642000 0 H2_0 H -0.3455625380 0.0059147206 0.9362441673 H 0.0677642000 0 H3_0 H -0.2742816374 0.0922850855 1.0301925033 H 0.0677642000 0 H8_0 H -0.1211847685 0.3406676156 0.9843072152 H 0.1201610000 0 C3_0 C 0.4125082363 0.2158028151 0.6948085828 C3 -0.3694294000 2 C7_0 C 0.3883450836 0.2597752473 0.8439250010 C3 -0.1393062000 2 N2_0 N 0.1331966140 0.5915456215 0.8669462758 N -0.4826460000 1 N1_0 N 0.3574695137 0.1739948805 0.6126186379 N 0.6580224000 2 C4_0 C 0.5647374653 0.2531072714 0.7020507598 C3 -0.0094750000 2 C6_0 C 0.5379144571 0.2972386299 0.8496388677 C3 -0.1201610000 2 H7_0 H 0.3228705597 0.2622020439 0.9004524756 H 0.1201610000 0 O0_0 O 0.2235042107 0.1292978975 0.6033960359 O1 -0.3770620000 2 O1_0 O 0.4416988294 0.1835411886 0.5518706425 O1 -0.3770620000 2 C5_0 C 0.6278739406 0.2933756401 0.7786294949 C3 -0.1201610000 2 H4_0 H 0.6319270165 0.2444900798 0.6464205667 H 0.1201610000 0 H6_0 H 0.5850928785 0.3289407018 0.9108410219 H 0.1201610000 0 H5_0 H 0.7463014632 0.3193160017 0.7837829660 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2403 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8875969289 _cell_length_b 10.0034573379 _cell_length_c 11.0725324322 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.4885286840 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2329657349 0.4875224088 0.8481037094 S2 -0.0456008000 3 C8_0 C -0.3202214145 0.4567075004 0.7284690963 C3 0.4517458000 2 C11_0 C -0.3411003199 0.4145138811 0.9532091649 C3 0.0995224000 2 N0_0 N -0.2814095059 0.4822745777 0.6086315505 N -0.5066723000 2 C9_0 C -0.4293870782 0.3905608572 0.7702702805 C3 -0.4854364000 2 C1_0 C -0.3201427302 0.4121127791 1.0843245605 C4 -0.1639421000 3 C10_0 C -0.4392698603 0.3662330730 0.8982374423 C3 -0.1193350000 2 C2_0 C -0.1997131481 0.5788699986 0.5635481350 C3 0.4659746000 2 H0_0 H -0.3030561213 0.4152402288 0.5432555069 H 0.3325750000 0 C0_0 C -0.5208521001 0.3553940367 0.6940420810 C2 0.5043514000 1 H1_0 H -0.2950975985 0.5112325574 1.1168763704 H 0.0677642000 0 H2_0 H -0.2455729711 0.3433163818 1.1034737520 H 0.0677642000 0 H3_0 H -0.4046612579 0.3802764882 1.1382465280 H 0.0677642000 0 H8_0 H -0.5175234970 0.3161571356 0.9475717953 H 0.1201610000 0 C3_0 C -0.1337433304 0.5668580792 0.4461042046 C3 -0.3694294000 2 C7_0 C -0.1776693707 0.6945897788 0.6312330546 C3 -0.1393062000 2 N2_0 N -0.5974243809 0.3256566370 0.6314988218 N -0.4826460000 1 N1_0 N -0.1510318497 0.4554210403 0.3679502888 N 0.6580224000 2 C4_0 C -0.0470877452 0.6640964930 0.4033355009 C3 -0.0094750000 2 C6_0 C -0.0939967290 0.7906887642 0.5863298235 C3 -0.1201610000 2 H7_0 H -0.2301242321 0.7095604909 0.7190130660 H 0.1201610000 0 O0_0 O -0.2378106426 0.3741608360 0.3959658977 O1 -0.3770620000 2 O1_0 O -0.0794010309 0.4408606506 0.2734902059 O1 -0.3770620000 2 C5_0 C -0.0269299958 0.7753724953 0.4723718956 C3 -0.1201610000 2 H4_0 H 0.0029116641 0.6503850412 0.3144451456 H 0.1201610000 0 H6_0 H -0.0813350390 0.8801025330 0.6401298269 H 0.1201610000 0 H5_0 H 0.0383159070 0.8510885461 0.4364082664 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2404 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.7392605666 _cell_length_b 13.2639141128 _cell_length_c 8.2960615990 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.8242630552 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3372558781 0.6176964588 -0.0002432008 S2 -0.0456008000 3 C8_0 C 0.2955284334 0.6253480933 0.1902759622 C3 0.4517458000 2 C11_0 C 0.4041525914 0.6265622115 0.0770385970 C3 0.0995224000 2 N0_0 N 0.2350120979 0.6226060596 0.2264571595 N -0.5066723000 2 C9_0 C 0.3331124803 0.6345032186 0.3099920806 C3 -0.4854364000 2 C1_0 C 0.4610481726 0.6270986591 -0.0373409489 C4 -0.1639421000 3 C10_0 C 0.3945769109 0.6354207565 0.2429667408 C3 -0.1193350000 2 C2_0 C 0.1910286179 0.6195856583 0.1297349086 C3 0.4659746000 2 H0_0 H 0.2174801926 0.6279281494 0.3484474276 H 0.3325750000 0 C0_0 C 0.3111236157 0.6408194248 0.4770494162 C2 0.5043514000 1 H1_0 H 0.4610174194 0.6855045315 -0.1313791890 H 0.0677642000 0 H2_0 H 0.4696725267 0.5542859309 -0.0998004586 H 0.0677642000 0 H3_0 H 0.4983164135 0.6437942606 0.0290404885 H 0.0677642000 0 H8_0 H 0.4299546263 0.6453131878 0.3171276657 H 0.1201610000 0 C3_0 C 0.1297114175 0.6239561994 0.2010605992 C3 -0.3694294000 2 C7_0 C 0.2025779229 0.6141861081 -0.0417907939 C3 -0.1393062000 2 N2_0 N 0.2915560892 0.6445117630 0.6153973812 N -0.4826460000 1 N1_0 N 0.1115757671 0.6375448611 0.3723516785 N 0.6580224000 2 C4_0 C 0.0842289168 0.6181911648 0.1029278138 C3 -0.0094750000 2 C6_0 C 0.1571247657 0.6111797557 -0.1361787128 C3 -0.1201610000 2 H7_0 H 0.2477704628 0.6143067853 -0.1055290160 H 0.1201610000 0 O0_0 O 0.1502036127 0.6332878819 0.4680234300 O1 -0.3770620000 2 O1_0 O 0.0581811354 0.6540980651 0.4243457233 O1 -0.3770620000 2 C5_0 C 0.0973580228 0.6115345919 -0.0644441673 C3 -0.1201610000 2 H4_0 H 0.0383704929 0.6202487019 0.1614361857 H 0.1201610000 0 H6_0 H 0.1683194010 0.6091458598 -0.2681509440 H 0.1201610000 0 H5_0 H 0.0617141507 0.6079192073 -0.1391970598 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2405 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.2859716016 _cell_length_b 24.4647845923 _cell_length_c 11.4202236874 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.0983912583 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5356724338 0.6877696157 0.4276339650 S2 -0.0456008000 3 C8_0 C -0.3417953672 0.6402439878 0.3446379005 C3 0.4517458000 2 C11_0 C -0.5742894801 0.6431298055 0.5442159398 C3 0.0995224000 2 N0_0 N -0.2511998032 0.6533069236 0.2317550235 N -0.5066723000 2 C9_0 C -0.3091344704 0.5910772232 0.4057852455 C3 -0.4854364000 2 C1_0 C -0.7322361717 0.6604736483 0.6533454746 C4 -0.1639421000 3 C10_0 C -0.4440798612 0.5933129049 0.5193217291 C3 -0.1193350000 2 C2_0 C -0.3588541581 0.6279600535 0.1316474227 C3 0.4659746000 2 H0_0 H -0.1229461149 0.6879540302 0.2164199515 H 0.3325750000 0 C0_0 C -0.1591077319 0.5443662117 0.3605542806 C2 0.5043514000 1 H1_0 H -0.9566703113 0.6803753904 0.6341559621 H 0.0677642000 0 H2_0 H -0.5917253474 0.6898627939 0.7047206965 H 0.0677642000 0 H3_0 H -0.7750550039 0.6245191644 0.7080071608 H 0.0677642000 0 H8_0 H -0.4392175317 0.5591021207 0.5802186308 H 0.1201610000 0 C3_0 C -0.2683809113 0.6447882774 0.0174287730 C3 -0.3694294000 2 C7_0 C -0.5693358268 0.5836933651 0.1373290313 C3 -0.1393062000 2 N2_0 N -0.0367942150 0.5056281072 0.3223717790 N -0.4826460000 1 N1_0 N -0.0698180519 0.6909121074 -0.0013813764 N 0.6580224000 2 C4_0 C -0.3738477753 0.6164328780 -0.0829913725 C3 -0.0094750000 2 C6_0 C -0.6757812365 0.5572972566 0.0375666383 C3 -0.1201610000 2 H7_0 H -0.6517237170 0.5704660502 0.2221158116 H 0.1201610000 0 O0_0 O 0.0336340373 0.7175477514 0.0863713680 O1 -0.3770620000 2 O1_0 O -0.0044483796 0.7041206267 -0.1033110769 O1 -0.3770620000 2 C5_0 C -0.5754342780 0.5727647391 -0.0742195348 C3 -0.1201610000 2 H4_0 H -0.2903025998 0.6303344142 -0.1670859370 H 0.1201610000 0 H6_0 H -0.8396084080 0.5237005876 0.0476597937 H 0.1201610000 0 H5_0 H -0.6566398391 0.5508799205 -0.1521302743 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2406 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 3_1 2 1' _symmetry_Int_Tables_number 152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 y,x,-z 5 x-y,-y,-z+2/3 6 -x,-x+y,-z+1/3 _cell_length_a 8.1749485117 _cell_length_b 8.1749485117 _cell_length_c 31.4720633665 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3393761951 0.3958130214 -0.7647697486 S2 -0.0456008000 3 C8_0 C 0.3205218151 0.1819729519 -0.7780343230 C3 0.4517458000 2 C11_0 C 0.3933317132 0.3789525673 -0.7119709899 C3 0.0995224000 2 N0_0 N 0.2759619457 0.0944875952 -0.8168741143 N -0.5066723000 2 C9_0 C 0.3537164796 0.1001155256 -0.7422512782 C3 -0.4854364000 2 C1_0 C 0.4322721481 0.5304960027 -0.6805429625 C4 -0.1639421000 3 C10_0 C 0.3957104424 0.2149026423 -0.7051765584 C3 -0.1193350000 2 C2_0 C 0.2317888205 0.1419075617 -0.8551602718 C3 0.4659746000 2 H0_0 H 0.2694226885 -0.0356534284 -0.8187105281 H 0.3325750000 0 C0_0 C 0.3423910054 -0.0774763679 -0.7434968229 C2 0.5043514000 1 H1_0 H 0.3050657522 0.5379049924 -0.6728994256 H 0.0677642000 0 H2_0 H 0.5376622105 0.6702997802 -0.6925146792 H 0.0677642000 0 H3_0 H 0.4830266038 0.5004903808 -0.6509217592 H 0.0677642000 0 H8_0 H 0.4290777579 0.1779480795 -0.6744539656 H 0.1201610000 0 C3_0 C 0.1863697823 0.0164338561 -0.8906961055 C3 -0.3694294000 2 C7_0 C 0.2259144945 0.3098268600 -0.8621448146 C3 -0.1393062000 2 N2_0 N 0.3307671612 -0.2261602101 -0.7449133552 N -0.4826460000 1 N1_0 N 0.1838589213 -0.1600250450 -0.8880513289 N 0.6580224000 2 C4_0 C 0.1404460257 0.0617403994 -0.9304031649 C3 -0.0094750000 2 C6_0 C 0.1803618500 0.3517449758 -0.9014607130 C3 -0.1201610000 2 H7_0 H 0.2563136468 0.4093083242 -0.8362998088 H 0.1201610000 0 O0_0 O 0.2184678509 -0.2122713854 -0.8528612170 O1 -0.3770620000 2 O1_0 O 0.1488220086 -0.2584652597 -0.9206279687 O1 -0.3770620000 2 C5_0 C 0.1381568295 0.2279382114 -0.9360141134 C3 -0.1201610000 2 H4_0 H 0.1048881835 -0.0399670602 -0.9560052418 H 0.1201610000 0 H6_0 H 0.1758543496 0.4820897882 -0.9051840079 H 0.1201610000 0 H5_0 H 0.1014239896 0.2614839452 -0.9667675632 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2407 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 7.4018986758 _cell_length_b 10.6006881693 _cell_length_c 7.6536730923 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8308437743 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1600595697 0.6625224021 0.8448756329 S2 -0.0456008000 3 C8_0 C -0.3463658695 0.5764046718 0.7829576944 C3 0.4517458000 2 C11_0 C -0.0430013419 0.5296063067 0.9117760130 C3 0.0995224000 2 N0_0 N -0.4989650556 0.6208157862 0.7051482509 N -0.5066723000 2 C9_0 C -0.3158978140 0.4477105666 0.8142226280 C3 -0.4854364000 2 C1_0 C 0.1367974127 0.5422086411 0.9948537052 C4 -0.1639421000 3 C10_0 C -0.1425909098 0.4230762889 0.8852106726 C3 -0.1193350000 2 C2_0 C -0.5673628327 0.7405670147 0.6904384978 C3 0.4659746000 2 H0_0 H -0.5833014008 0.5546059786 0.6494561677 H 0.3325750000 0 C0_0 C -0.4472134384 0.3548748709 0.7821837978 C2 0.5043514000 1 H1_0 H 0.1220911305 0.5516159059 1.1377808189 H 0.0677642000 0 H2_0 H 0.2118602791 0.6247792281 0.9463411570 H 0.0677642000 0 H3_0 H 0.2184882834 0.4583127816 0.9647050312 H 0.0677642000 0 H8_0 H -0.0948120887 0.3286537450 0.9145057384 H 0.1201610000 0 C3_0 C -0.7320849419 0.7623709544 0.5995946899 C3 -0.3694294000 2 C7_0 C -0.4825527627 0.8474587701 0.7615029218 C3 -0.1393062000 2 N2_0 N -0.5587599937 0.2787421954 0.7576182665 N -0.4826460000 1 N1_0 N -0.8236052567 0.6637990719 0.5081095493 N 0.6580224000 2 C4_0 C -0.8079028179 0.8838285986 0.5902233959 C3 -0.0094750000 2 C6_0 C -0.5576473445 0.9665573241 0.7482616159 C3 -0.1201610000 2 H7_0 H -0.3568254759 0.8364328003 0.8305242943 H 0.1201610000 0 O0_0 O -0.7773709496 0.5500115796 0.5315897348 O1 -0.3770620000 2 O1_0 O -0.9464050819 0.6922752462 0.4062744742 O1 -0.3770620000 2 C5_0 C -0.7224508360 0.9858147018 0.6650749133 C3 -0.1201610000 2 H4_0 H -0.9349810172 0.8951993099 0.5227998688 H 0.1201610000 0 H6_0 H -0.4887770271 1.0472339130 0.8046633739 H 0.1201610000 0 H5_0 H -0.7815976763 1.0795961714 0.6588376586 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2408 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.7587293275 _cell_length_b 10.6976092505 _cell_length_c 13.5903110189 _cell_angle_alpha 90.0000000000 _cell_angle_beta 127.4413318123 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4663453654 0.5083208793 -0.3319807380 S2 -0.0456008000 3 C8_0 C -0.6334462060 0.4214331795 -0.4347986572 C3 0.4517458000 2 C11_0 C -0.3507348964 0.3765414219 -0.2588914252 C3 0.0995224000 2 N0_0 N -0.7823115026 0.4666686220 -0.5196038083 N -0.5066723000 2 C9_0 C -0.5980521768 0.2935053472 -0.4114007711 C3 -0.4854364000 2 C1_0 C -0.1796392559 0.3900400326 -0.1592395417 C4 -0.1639421000 3 C10_0 C -0.4374358729 0.2698940964 -0.3110607226 C3 -0.1193350000 2 C2_0 C -0.8355800524 0.5858807755 -0.5618860911 C3 0.4659746000 2 H0_0 H -0.8739306290 0.4048574350 -0.5527122791 H 0.3325750000 0 C0_0 C -0.7102890092 0.1986556664 -0.4795832383 C2 0.5043514000 1 H1_0 H -0.1524039493 0.4665663935 -0.0950376992 H 0.0677642000 0 H2_0 H -0.1162295987 0.4070857828 -0.1978441645 H 0.0677642000 0 H3_0 H -0.1331867774 0.3029116436 -0.1064286321 H 0.0677642000 0 H8_0 H -0.3880387090 0.1764214839 -0.2806833368 H 0.1201610000 0 C3_0 C -0.9997198298 0.6140676675 -0.6363814265 C3 -0.3694294000 2 C7_0 C -0.7341483295 0.6861137882 -0.5358434828 C3 -0.1393062000 2 N2_0 N -0.8025520166 0.1191975320 -0.5365849043 N -0.4826460000 1 N1_0 N -1.1157242786 0.5215877714 -0.6700049673 N 0.6580224000 2 C4_0 C -1.0541243972 0.7364798689 -0.6782898088 C3 -0.0094750000 2 C6_0 C -0.7901617815 0.8057561206 -0.5781246785 C3 -0.1201610000 2 H7_0 H -0.6094483748 0.6687913085 -0.4840145895 H 0.1201610000 0 O0_0 O -1.0721174208 0.4100961078 -0.6318506532 O1 -0.3770620000 2 O1_0 O -1.2566576899 0.5513178440 -0.7351520036 O1 -0.3770620000 2 C5_0 C -0.9507880529 0.8321021619 -0.6488552301 C3 -0.1201610000 2 H4_0 H -1.1796811263 0.7522508720 -0.7337865531 H 0.1201610000 0 H6_0 H -0.7082870669 0.8807911755 -0.5559666837 H 0.1201610000 0 H5_0 H -0.9917195862 0.9274515101 -0.6782989690 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2409 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 11.6780362151 _cell_length_b 13.2319550419 _cell_length_c 15.6512264164 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0725935979 0.0372272009 0.7975360772 S2 -0.0456008000 3 C8_0 C 0.0321146862 0.0694284315 0.6947620037 C3 0.4517458000 2 C11_0 C -0.0533024136 -0.0299418104 0.8163266392 C3 0.0995224000 2 N0_0 N 0.0954667404 0.1236462010 0.6369057890 N -0.5066723000 2 C9_0 C -0.0753279782 0.0277520475 0.6759306233 C3 -0.4854364000 2 C1_0 C -0.0762793715 -0.0746456530 0.9021399100 C4 -0.1639421000 3 C10_0 C -0.1218319596 -0.0289948974 0.7454839578 C3 -0.1193350000 2 C2_0 C 0.1976444166 0.1743512042 0.6465075559 C3 0.4659746000 2 H0_0 H 0.0690645561 0.1210638849 0.5740978334 H 0.3325750000 0 C0_0 C -0.1318991611 0.0457512825 0.5978861729 C2 0.5043514000 1 H1_0 H -0.0104868197 -0.1297011248 0.9211376098 H 0.0677642000 0 H2_0 H -0.1600628775 -0.1118992235 0.9018898171 H 0.0677642000 0 H3_0 H -0.0797735347 -0.0160671467 0.9519276549 H 0.0677642000 0 H8_0 H -0.2048064462 -0.0661565695 0.7425920245 H 0.1201610000 0 C3_0 C 0.2663885383 0.1985543051 0.5735282858 C3 -0.3694294000 2 C7_0 C 0.2406980990 0.2041382389 0.7267793987 C3 -0.1393062000 2 N2_0 N -0.1785138746 0.0631931130 0.5332447643 N -0.4826460000 1 N1_0 N 0.2277410598 0.1806186100 0.4879668513 N 0.6580224000 2 C4_0 C 0.3740884947 0.2440799065 0.5827400026 C3 -0.0094750000 2 C6_0 C 0.3460249489 0.2517007463 0.7344061346 C3 -0.1201610000 2 H7_0 H 0.1894561787 0.1924233079 0.7840165766 H 0.1201610000 0 O0_0 O 0.1219849327 0.1675014611 0.4751520912 O1 -0.3770620000 2 O1_0 O 0.2984745517 0.1798413552 0.4282623860 O1 -0.3770620000 2 C5_0 C 0.4145227177 0.2707913689 0.6625663772 C3 -0.1201610000 2 H4_0 H 0.4228922847 0.2605764242 0.5254218763 H 0.1201610000 0 H6_0 H 0.3738838108 0.2751606571 0.7977222391 H 0.1201610000 0 H5_0 H 0.4971207632 0.3082560526 0.6685189189 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2410 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.5366101034 _cell_length_b 8.2276427875 _cell_length_c 8.0382569357 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.7242797394 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6866898007 0.9098595105 0.7114909549 S2 -0.0456008000 3 C8_0 C -0.7070733071 1.1106399383 0.6740607004 C3 0.4517458000 2 C11_0 C -0.6087598360 0.9596236405 0.8080390379 C3 0.0995224000 2 N0_0 N -0.7645705789 1.1689619398 0.5945958948 N -0.5066723000 2 C9_0 C -0.6553069612 1.2129572784 0.7388054751 C3 -0.4854364000 2 C1_0 C -0.5629463491 0.8313574067 0.8782949272 C4 -0.1639421000 3 C10_0 C -0.5997829986 1.1244820289 0.8131009558 C3 -0.1193350000 2 C2_0 C -0.8176827097 1.0922638800 0.5138967130 C3 0.4659746000 2 H0_0 H -0.7686759589 1.2943777551 0.5836594238 H 0.3325750000 0 C0_0 C -0.6583396640 1.3837124850 0.7329034628 C2 0.5043514000 1 H1_0 H -0.5604772507 0.7206230159 0.8023469775 H 0.0677642000 0 H2_0 H -0.5850011266 0.7964517462 1.0040790982 H 0.0677642000 0 H3_0 H -0.5078823230 0.8781711463 0.8867070416 H 0.0677642000 0 H8_0 H -0.5551036807 1.1835160054 0.8692780673 H 0.1201610000 0 C3_0 C -0.8707924221 1.1867564474 0.4356239771 C3 -0.3694294000 2 C7_0 C -0.8235626489 0.9215483557 0.5021119522 C3 -0.1393062000 2 N2_0 N -0.6608718080 1.5259920541 0.7307062285 N -0.4826460000 1 N1_0 N -0.8708571389 1.3613064711 0.4359273362 N 0.6580224000 2 C4_0 C -0.9250103074 1.1101701313 0.3507701888 C3 -0.0094750000 2 C6_0 C -0.8770758038 0.8487304832 0.4164875534 C3 -0.1201610000 2 H7_0 H -0.7849936572 0.8435928616 0.5591348671 H 0.1201610000 0 O0_0 O -0.8207467329 1.4373993828 0.5023317026 O1 -0.3770620000 2 O1_0 O -0.9198444361 1.4358979381 0.3699124705 O1 -0.3770620000 2 C5_0 C -0.9281257771 0.9430271795 0.3393918006 C3 -0.1201610000 2 H4_0 H -0.9640853434 1.1862951676 0.2934043805 H 0.1201610000 0 H6_0 H -0.8790297105 0.7164058154 0.4099732569 H 0.1201610000 0 H5_0 H -0.9700890491 0.8874087485 0.2707944390 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2411 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.1460158519 _cell_length_b 8.1525958109 _cell_length_c 20.0577968110 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.3664329618 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6942248107 1.5317348029 -0.1733180464 S2 -0.0456008000 3 C8_0 C 0.6774983662 1.7362508806 -0.1944194286 C3 0.4517458000 2 C11_0 C 0.7594365442 1.5765374830 -0.0938207247 C3 0.0995224000 2 N0_0 N 0.6265574734 1.8003928470 -0.2527079732 N -0.5066723000 2 C9_0 C 0.7231881777 1.8357399923 -0.1415500564 C3 -0.4854364000 2 C1_0 C 0.7923141545 1.4431945703 -0.0441210472 C4 -0.1639421000 3 C10_0 C 0.7694150531 1.7424675822 -0.0851031818 C3 -0.1193350000 2 C2_0 C 0.5765255203 1.7279537569 -0.3094208817 C3 0.4659746000 2 H0_0 H 0.6242011061 1.9273404516 -0.2566351156 H 0.3325750000 0 C0_0 C 0.7202795953 2.0081173626 -0.1451367357 C2 0.5043514000 1 H1_0 H 0.8404005472 1.4922042276 -0.0005884669 H 0.0677642000 0 H2_0 H 0.8252125278 1.3437325824 -0.0668175031 H 0.0677642000 0 H3_0 H 0.7362331943 1.3868927161 -0.0248437168 H 0.0677642000 0 H8_0 H 0.8075459878 1.7981889573 -0.0390613005 H 0.1201610000 0 C3_0 C 0.5314165606 1.8272789712 -0.3649027878 C3 -0.3694294000 2 C7_0 C 0.5665857026 1.5560789636 -0.3172639249 C3 -0.1393062000 2 N2_0 N 0.7161775061 2.1512794001 -0.1498125474 N -0.4826460000 1 N1_0 N 0.5345014955 2.0033994810 -0.3638305535 N 0.6580224000 2 C4_0 C 0.4815886076 1.7547008097 -0.4241232984 C3 -0.0094750000 2 C6_0 C 0.5159396512 1.4871595090 -0.3754117331 C3 -0.1201610000 2 H7_0 H 0.5988068678 1.4741564240 -0.2769907912 H 0.1201610000 0 O0_0 O 0.4970578150 2.0812401114 -0.4152980929 O1 -0.3770620000 2 O1_0 O 0.5749329432 2.0764410603 -0.3107267033 O1 -0.3770620000 2 C5_0 C 0.4729576763 1.5865313081 -0.4294206740 C3 -0.1201610000 2 H4_0 H 0.4513528227 1.8356077033 -0.4654203279 H 0.1201610000 0 H6_0 H 0.5099775569 1.3539948319 -0.3789813053 H 0.1201610000 0 H5_0 H 0.4335110273 1.5311699455 -0.4751156980 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2412 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.6359547885 _cell_length_b 8.3183233721 _cell_length_c 13.5620713393 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.2422464844 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3158580119 0.6893673830 -0.3420519819 S2 -0.0456008000 3 C8_0 C 0.2777942352 0.5150476200 -0.3641140407 C3 0.4517458000 2 C11_0 C 0.3831556173 0.5897887629 -0.3403544180 C3 0.0995224000 2 N0_0 N 0.2184829571 0.4996658701 -0.3748009203 N -0.5066723000 2 C9_0 C 0.3167783321 0.3832939538 -0.3686400185 C3 -0.4854364000 2 C1_0 C 0.4377020744 0.6814194863 -0.3219811405 C4 -0.1639421000 3 C10_0 C 0.3764867647 0.4285726613 -0.3558254524 C3 -0.1193350000 2 C2_0 C 0.1751015562 0.6102192700 -0.3878041187 C3 0.4659746000 2 H0_0 H 0.2027173740 0.3835100895 -0.3813604187 H 0.3325750000 0 C0_0 C 0.2976293746 0.2242638984 -0.3818345499 C2 0.5043514000 1 H1_0 H 0.4770711297 0.6085092488 -0.3432202416 H 0.0677642000 0 H2_0 H 0.4383545296 0.7126279538 -0.2432989869 H 0.0677642000 0 H3_0 H 0.4418603192 0.7932604482 -0.3650669253 H 0.0677642000 0 H8_0 H 0.4128762870 0.3427803176 -0.3585332558 H 0.1201610000 0 C3_0 C 0.1168271340 0.5578343850 -0.4084249862 C3 -0.3694294000 2 C7_0 C 0.1844459591 0.7779951493 -0.3842540640 C3 -0.1393062000 2 N2_0 N 0.2807714933 0.0923472741 -0.3910690608 N -0.4826460000 1 N1_0 N 0.1022713358 0.3921404374 -0.4199741599 N 0.6580224000 2 C4_0 C 0.0712822708 0.6696581072 -0.4206703295 C3 -0.0094750000 2 C6_0 C 0.1391451048 0.8857919962 -0.3964896138 C3 -0.1201610000 2 H7_0 H 0.2279076569 0.8270009098 -0.3729000765 H 0.1201610000 0 O0_0 O 0.1393113309 0.2853405862 -0.3989047687 O1 -0.3770620000 2 O1_0 O 0.0533997848 0.3537906162 -0.4496171253 O1 -0.3770620000 2 C5_0 C 0.0819516307 0.8324170132 -0.4137131341 C3 -0.1201610000 2 H4_0 H 0.0281392685 0.6235328117 -0.4368134928 H 0.1201610000 0 H6_0 H 0.1483851286 1.0140825726 -0.3938239762 H 0.1201610000 0 H5_0 H 0.0468255901 0.9189364654 -0.4237790091 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2413 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.8038569575 _cell_length_b 3.9115246012 _cell_length_c 20.7363698277 _cell_angle_alpha 90.0000000000 _cell_angle_beta 134.4610401378 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2215730371 0.4283184288 0.3009157145 S2 -0.0456008000 3 C8_0 C -0.3317262840 0.5663234332 0.2158678135 C3 0.4517458000 2 C11_0 C -0.2313025123 0.3669028681 0.3765633071 C3 0.0995224000 2 N0_0 N -0.3742311993 0.6499075103 0.1289471915 N -0.5066723000 2 C9_0 C -0.3745444872 0.5597037545 0.2459621158 C3 -0.4854364000 2 C1_0 C -0.1523421404 0.2487127773 0.4703590640 C4 -0.1639421000 3 C10_0 C -0.3165381568 0.4441198931 0.3371900472 C3 -0.1193350000 2 C2_0 C -0.3399279625 0.7781745739 0.0965623410 C3 0.4659746000 2 H0_0 H -0.4431723684 0.6173923661 0.0779841296 H 0.3325750000 0 C0_0 C -0.4636206265 0.6710640197 0.1942800215 C2 0.5043514000 1 H1_0 H -0.0898748078 0.3715366788 0.4980480777 H 0.0677642000 0 H2_0 H -0.1425532967 -0.0284071842 0.4729873377 H 0.0677642000 0 H3_0 H -0.1611341668 0.3106663498 0.5152984448 H 0.0677642000 0 H8_0 H -0.3380601161 0.4240471854 0.3720630850 H 0.1201610000 0 C3_0 C -0.3969531052 0.8298344169 0.0014830617 C3 -0.3694294000 2 C7_0 C -0.2483124305 0.8686941045 0.1537333050 C3 -0.1393062000 2 N2_0 N -0.5368129268 0.7666118234 0.1536563691 N -0.4826460000 1 N1_0 N -0.4892988031 0.7240944466 -0.0647012427 N 0.6580224000 2 C4_0 C -0.3630805601 0.9790100792 -0.0315536672 C3 -0.0094750000 2 C6_0 C -0.2161161954 1.0119636386 0.1199410940 C3 -0.1201610000 2 H7_0 H -0.2014503961 0.8310442365 0.2263134243 H 0.1201610000 0 O0_0 O -0.5254124118 0.6141044464 -0.0384421680 O1 -0.3770620000 2 O1_0 O -0.5321058308 0.7365492103 -0.1463441750 O1 -0.3770620000 2 C5_0 C -0.2736366216 1.0720419531 0.0268550124 C3 -0.1201610000 2 H4_0 H -0.4101144210 1.0174423739 -0.1042583212 H 0.1201610000 0 H6_0 H -0.1451850860 1.0812408355 0.1662427805 H 0.1201610000 0 H5_0 H -0.2474154219 1.1892322117 0.0015603885 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2414 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 3.9589814573 _cell_length_b 8.3632611664 _cell_length_c 35.7669348389 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6722446112 1.0828285986 0.4339646366 S2 -0.0456008000 3 C8_0 C 0.6643958993 0.9180693784 0.4044918011 C3 0.4517458000 2 C11_0 C 0.5046178591 0.9759853219 0.4713683065 C3 0.0995224000 2 N0_0 N 0.7891916088 0.9113652919 0.3689363347 N -0.5066723000 2 C9_0 C 0.5295421873 0.7856150465 0.4234247864 C3 -0.4854364000 2 C1_0 C 0.4408826014 1.0535761228 0.5082837460 C4 -0.1639421000 3 C10_0 C 0.4407264334 0.8214308721 0.4612281931 C3 -0.1193350000 2 C2_0 C 0.9005280643 1.0313393028 0.3454332292 C3 0.4659746000 2 H0_0 H 0.8344482801 0.7992056513 0.3575894480 H 0.3325750000 0 C0_0 C 0.4927275230 0.6321569510 0.4076275523 C2 0.5043514000 1 H1_0 H 0.2726925714 1.1575418949 0.5057724742 H 0.0677642000 0 H2_0 H 0.6737688645 1.0943918420 0.5220925431 H 0.0677642000 0 H3_0 H 0.3197929198 0.9682121601 0.5272936646 H 0.0677642000 0 H8_0 H 0.3292624249 0.7341975426 0.4800933992 H 0.1201610000 0 C3_0 C 1.0826085970 0.9921421060 0.3120592622 C3 -0.3694294000 2 C7_0 C 0.8396902914 1.1942815433 0.3524022468 C3 -0.1393062000 2 N2_0 N 0.4615560021 0.5023286378 0.3958151510 N -0.4826460000 1 N1_0 N 1.1739224349 0.8301588917 0.3028010412 N 0.6580224000 2 C4_0 C 1.1906793931 1.1123986891 0.2874057749 C3 -0.0094750000 2 C6_0 C 0.9505839846 1.3114952333 0.3278994056 C3 -0.1201610000 2 H7_0 H 0.6902458563 1.2320679042 0.3763484230 H 0.1201610000 0 O0_0 O 1.0521454902 0.7159849603 0.3218228654 O1 -0.3770620000 2 O1_0 O 1.3731380811 0.8055145930 0.2766028515 O1 -0.3770620000 2 C5_0 C 1.1262101835 1.2714835985 0.2952105526 C3 -0.1201610000 2 H4_0 H 1.3283068390 1.0778588997 0.2623630026 H 0.1201610000 0 H6_0 H 0.8962076017 1.4360779262 0.3342804501 H 0.1201610000 0 H5_0 H 1.2135266832 1.3641779155 0.2761904596 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2415 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C 2 2 2_1' _symmetry_Int_Tables_number 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z+1/2 4 x,-y,-z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z+1/2 7 -x+1/2,y+1/2,-z+1/2 8 x+1/2,-y+1/2,-z _cell_length_a 8.1794954979 _cell_length_b 7.3702101527 _cell_length_c 39.6872264026 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7420636376 -0.3059896107 0.8392320245 S2 -0.0456008000 3 C8_0 C -0.5410261956 -0.3336024658 0.8514453784 C3 0.4517458000 2 C11_0 C -0.6882593877 -0.2101688857 0.8007704445 C3 0.0995224000 2 N0_0 N -0.4856134389 -0.4124088731 0.8804637075 N -0.5066723000 2 C9_0 C -0.4357203294 -0.2662010278 0.8264595339 C3 -0.4854364000 2 C1_0 C -0.8166842907 -0.1561287631 0.7759505646 C4 -0.1639421000 3 C10_0 C -0.5221182131 -0.1963166691 0.7980387099 C3 -0.1193350000 2 C2_0 C -0.5657578412 -0.4893539078 0.9071905378 C3 0.4659746000 2 H0_0 H -0.3598971929 -0.4242716583 0.8831415320 H 0.3325750000 0 C0_0 C -0.2641748150 -0.2691261095 0.8290506825 C2 0.5043514000 1 H1_0 H -0.9271451016 -0.1056820684 0.7884722515 H 0.0677642000 0 H2_0 H -0.8539162039 -0.2710034801 0.7599377539 H 0.0677642000 0 H3_0 H -0.7707086171 -0.0488032229 0.7592504328 H 0.0677642000 0 H8_0 H -0.4599986375 -0.1366472209 0.7765251787 H 0.1201610000 0 C3_0 C -0.4742989236 -0.5656624588 0.9346693057 C3 -0.3694294000 2 C7_0 C -0.7379966349 -0.4975198854 0.9097666368 C3 -0.1393062000 2 N2_0 N -0.1212386113 -0.2713209143 0.8309228289 N -0.4826460000 1 N1_0 N -0.2989228146 -0.5690301125 0.9353710933 N 0.6580224000 2 C4_0 C -0.5549753230 -0.6427612501 0.9624635978 C3 -0.0094750000 2 C6_0 C -0.8147847437 -0.5738129000 0.9374487544 C3 -0.1201610000 2 H7_0 H -0.8141609584 -0.4425863509 0.8897639081 H 0.1201610000 0 O0_0 O -0.2194692305 -0.5109784969 0.9100946616 O1 -0.3770620000 2 O1_0 O -0.2270496058 -0.6299531963 0.9605919650 O1 -0.3770620000 2 C5_0 C -0.7234253612 -0.6470341858 0.9640859445 C3 -0.1201610000 2 H4_0 H -0.4809221281 -0.6992389182 0.9826058942 H 0.1201610000 0 H6_0 H -0.9480426176 -0.5761237632 0.9382398021 H 0.1201610000 0 H5_0 H -0.7824215484 -0.7075899180 0.9859193670 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2416 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 11.4978316098 _cell_length_b 25.8457669364 _cell_length_c 4.1169698874 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9252312506 0.1891224177 0.4009328400 S2 -0.0456008000 3 C8_0 C 0.8397646845 0.1419772995 0.2249852643 C3 0.4517458000 2 C11_0 C 1.0435371825 0.1480220322 0.4380338751 C3 0.0995224000 2 N0_0 N 0.7268766354 0.1541888390 0.1333234286 N -0.5066723000 2 C9_0 C 0.9015085936 0.0956050494 0.1974234405 C3 -0.4854364000 2 C1_0 C 1.1554222948 0.1665283069 0.5793243178 C4 -0.1639421000 3 C10_0 C 1.0173250385 0.0996248255 0.3226657144 C3 -0.1193350000 2 C2_0 C 0.6272880910 0.1284256972 0.2205032761 C3 0.4659746000 2 H0_0 H 0.7104355173 0.1885193720 0.0153079876 H 0.3325750000 0 C0_0 C 0.8577420604 0.0503264576 0.0493446087 C2 0.5043514000 1 H1_0 H 1.1427615487 0.1850695113 0.8162593718 H 0.0677642000 0 H2_0 H 1.1986995359 0.1952187489 0.4230989288 H 0.0677642000 0 H3_0 H 1.2145815137 0.1336374561 0.6105079075 H 0.0677642000 0 H8_0 H 1.0782484392 0.0673187824 0.3246260452 H 0.1201610000 0 C3_0 C 0.5148456855 0.1457832035 0.1198480643 C3 -0.3694294000 2 C7_0 C 0.6307611811 0.0837202351 0.4174678538 C3 -0.1393062000 2 N2_0 N 0.8219820534 0.0128523478 -0.0753266583 N -0.4826460000 1 N1_0 N 0.4980725714 0.1920442320 -0.0667207577 N 0.6580224000 2 C4_0 C 0.4141821389 0.1176622256 0.2007364332 C3 -0.0094750000 2 C6_0 C 0.5305702822 0.0572540844 0.4989350508 C3 -0.1201610000 2 H7_0 H 0.7138283612 0.0701663150 0.5101452895 H 0.1201610000 0 O0_0 O 0.5860216376 0.2186811925 -0.1487670063 O1 -0.3770620000 2 O1_0 O 0.3977132971 0.2052210131 -0.1437584995 O1 -0.3770620000 2 C5_0 C 0.4207803422 0.0733759841 0.3871570363 C3 -0.1201610000 2 H4_0 H 0.3316147819 0.1322478878 0.1110879930 H 0.1201610000 0 H6_0 H 0.5379925396 0.0232540092 0.6538776496 H 0.1201610000 0 H5_0 H 0.3425577926 0.0514068943 0.4455371631 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2417 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.3865286967 _cell_length_b 8.3526183393 _cell_length_c 13.1162226478 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.3773583331 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6869960636 1.5379115543 -0.3656156296 S2 -0.0456008000 3 C8_0 C 0.7270000823 1.3642986882 -0.3711304314 C3 0.4517458000 2 C11_0 C 0.6222647834 1.4349589807 -0.3547911383 C3 0.0995224000 2 N0_0 N 0.7855323134 1.3505131447 -0.3798910497 N -0.5066723000 2 C9_0 C 0.6905417882 1.2303371041 -0.3647898322 C3 -0.4854364000 2 C1_0 C 0.5671079827 1.5251003863 -0.3433382298 C4 -0.1639421000 3 C10_0 C 0.6312480746 1.2731151090 -0.3557847660 C3 -0.1193350000 2 C2_0 C 0.8286671086 1.4611074747 -0.3904221998 C3 0.4659746000 2 H0_0 H 0.8019699998 1.2352924560 -0.3775642918 H 0.3325750000 0 C0_0 C 0.7117041558 1.0725233491 -0.3667452168 C2 0.5043514000 1 H1_0 H 0.5566927980 1.5631562136 -0.2636662633 H 0.0677642000 0 H2_0 H 0.5319833580 1.4491798569 -0.3658045338 H 0.0677642000 0 H3_0 H 0.5679185032 1.6324661788 -0.3916992609 H 0.0677642000 0 H8_0 H 0.5967362011 1.1853407194 -0.3493110054 H 0.1201610000 0 C3_0 C 0.8874924029 1.4092510580 -0.4004063484 C3 -0.3694294000 2 C7_0 C 0.8189442847 1.6279791895 -0.3935778941 C3 -0.1393062000 2 N2_0 N 0.7305585705 0.9424901375 -0.3689254883 N -0.4826460000 1 N1_0 N 0.9035692120 1.2440483313 -0.4019394383 N 0.6580224000 2 C4_0 C 0.9325931281 1.5212460781 -0.4109591556 C3 -0.0094750000 2 C6_0 C 0.8638478614 1.7357655392 -0.4041552311 C3 -0.1201610000 2 H7_0 H 0.7756464212 1.6762909824 -0.3875770654 H 0.1201610000 0 O0_0 O 0.8650915763 1.1380447914 -0.3856441851 O1 -0.3770620000 2 O1_0 O 0.9551054301 1.2059831924 -0.4191188395 O1 -0.3770620000 2 C5_0 C 0.9212756971 1.6832856670 -0.4127680825 C3 -0.1201610000 2 H4_0 H 0.9762172597 1.4748883634 -0.4172301369 H 0.1201610000 0 H6_0 H 0.8542806538 1.8633992388 -0.4048645136 H 0.1201610000 0 H5_0 H 0.9563361581 1.7693877938 -0.4213136362 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2418 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 16.8285033904 _cell_length_b 10.7109521681 _cell_length_c 13.3460510251 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6451058379 0.6270980598 0.6358187565 S2 -0.0456008000 3 C8_0 C 0.5555680034 0.5485585041 0.6298211954 C3 0.4517458000 2 C11_0 C 0.6992196732 0.4911012277 0.6556182075 C3 0.0995224000 2 N0_0 N 0.4814382911 0.5984428512 0.6162480186 N -0.5066723000 2 C9_0 C 0.5685648692 0.4196467426 0.6401321931 C3 -0.4854364000 2 C1_0 C 0.7871107572 0.4972855169 0.6687583663 C4 -0.1639421000 3 C10_0 C 0.6502693277 0.3893110050 0.6559372970 C3 -0.1193350000 2 C2_0 C 0.4551754784 0.7194807823 0.6104355741 C3 0.4659746000 2 H0_0 H 0.4343771751 0.5358516116 0.6117981580 H 0.3325750000 0 C0_0 C 0.5062119886 0.3323780323 0.6326162679 C2 0.5043514000 1 H1_0 H 0.8091523795 0.4052447548 0.6914943359 H 0.0677642000 0 H2_0 H 0.8045336156 0.5638729874 0.7274739268 H 0.0677642000 0 H3_0 H 0.8171999425 0.5236684042 0.5986948569 H 0.0677642000 0 H8_0 H 0.6710233352 0.2943798779 0.6679397513 H 0.1201610000 0 C3_0 C 0.3725153374 0.7450810235 0.5942480786 C3 -0.3694294000 2 C7_0 C 0.5059331845 0.8237723060 0.6195376286 C3 -0.1393062000 2 N2_0 N 0.4532793035 0.2620709208 0.6242187789 N -0.4826460000 1 N1_0 N 0.3142049108 0.6479518057 0.5831772992 N 0.6580224000 2 C4_0 C 0.3443967081 0.8684789286 0.5885237751 C3 -0.0094750000 2 C6_0 C 0.4769905075 0.9445259793 0.6144641584 C3 -0.1201610000 2 H7_0 H 0.5691858143 0.8098941490 0.6310350457 H 0.1201610000 0 O0_0 O 0.2446195095 0.6766873955 0.5618143571 O1 -0.3770620000 2 O1_0 O 0.3347468351 0.5349617717 0.5953671433 O1 -0.3770620000 2 C5_0 C 0.3959371113 0.9681944051 0.5987232255 C3 -0.1201610000 2 H4_0 H 0.2809618739 0.8835292416 0.5776561933 H 0.1201610000 0 H6_0 H 0.5178030862 1.0228117765 0.6230347611 H 0.1201610000 0 H5_0 H 0.3740987919 1.0636514169 0.5947641772 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2419 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.7511858170 _cell_length_b 23.7790440494 _cell_length_c 8.4018211512 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.8259601741 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1831994113 0.9961611394 0.6920827280 S2 -0.0456008000 3 C8_0 C -0.1025302686 0.9377417492 0.6138152114 C3 0.4517458000 2 C11_0 C 0.0877129753 1.0225614964 0.8033752305 C3 0.0995224000 2 N0_0 N -0.2654281103 0.9029562721 0.4921977201 N -0.5066723000 2 C9_0 C 0.1294914725 0.9376281934 0.6791646721 C3 -0.4854364000 2 C1_0 C 0.1353797755 1.0788346905 0.8920567207 C4 -0.1639421000 3 C10_0 C 0.2342152978 0.9861489542 0.7868944442 C3 -0.1193350000 2 C2_0 C -0.2658669317 0.8454238884 0.4791176407 C3 0.4659746000 2 H0_0 H -0.4081047243 0.9206256934 0.3911839937 H 0.3325750000 0 C0_0 C 0.2434680055 0.8979677020 0.6269864319 C2 0.5043514000 1 H1_0 H 0.0683476918 1.0830348156 0.9880354970 H 0.0677642000 0 H2_0 H 0.0597303025 1.1125320973 0.7917500171 H 0.0677642000 0 H3_0 H 0.3171751684 1.0855239214 0.9632490111 H 0.0677642000 0 H8_0 H 0.4128149289 0.9945451735 0.8437217484 H 0.1201610000 0 C3_0 C -0.4347903606 0.8173425060 0.3246040951 C3 -0.3694294000 2 C7_0 C -0.1071329138 0.8117316878 0.6179791511 C3 -0.1393062000 2 N2_0 N 0.3359535127 0.8654960896 0.5800487599 N -0.4826460000 1 N1_0 N -0.6046096716 0.8472408888 0.1755068110 N 0.6580224000 2 C4_0 C -0.4395840098 0.7582999760 0.3132123445 C3 -0.0094750000 2 C6_0 C -0.1143109356 0.7537281544 0.6040620822 C3 -0.1201610000 2 H7_0 H 0.0177793969 0.8316603788 0.7403730913 H 0.1201610000 0 O0_0 O -0.6153402530 0.9005365761 0.1824865446 O1 -0.3770620000 2 O1_0 O -0.7392836454 0.8206878822 0.0400289040 O1 -0.3770620000 2 C5_0 C -0.2801709781 0.7266227678 0.4510666272 C3 -0.1201610000 2 H4_0 H -0.5691220814 0.7382813710 0.1934396139 H 0.1201610000 0 H6_0 H 0.0096621762 0.7291774691 0.7158505723 H 0.1201610000 0 H5_0 H -0.2845200990 0.6810549232 0.4391949589 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2420 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 12.8089330755 _cell_length_b 12.0821806742 _cell_length_c 15.7790660162 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.2316564597 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1309270097 0.2344249898 -0.3285026468 S2 -0.0456008000 3 C8_0 C 0.1191262701 0.2672033112 -0.4336373730 C3 0.4517458000 2 C11_0 C 0.1212747019 0.0932067117 -0.3466799239 C3 0.0995224000 2 N0_0 N 0.1224630722 0.3699541638 -0.4702588915 N -0.5066723000 2 C9_0 C 0.1081106177 0.1700305022 -0.4812704875 C3 -0.4854364000 2 C1_0 C 0.1308264730 0.0136782968 -0.2755291479 C4 -0.1639421000 3 C10_0 C 0.1088586479 0.0721860998 -0.4305871091 C3 -0.1193350000 2 C2_0 C 0.1274420818 0.4746670421 -0.4374126318 C3 0.4659746000 2 H0_0 H 0.1217760336 0.3725808452 -0.5360938436 H 0.3325750000 0 C0_0 C 0.1001917654 0.1732112950 -0.5697309063 C2 0.5043514000 1 H1_0 H 0.0861217532 -0.0617978835 -0.2855090953 H 0.0677642000 0 H2_0 H 0.1011922931 0.0484395953 -0.2139108430 H 0.0677642000 0 H3_0 H 0.2128592305 -0.0100464873 -0.2704006103 H 0.0677642000 0 H8_0 H 0.1008956765 -0.0106822089 -0.4562878036 H 0.1201610000 0 C3_0 C 0.1338105851 0.5683973303 -0.4937725875 C3 -0.3694294000 2 C7_0 C 0.1246713781 0.4974441973 -0.3494077542 C3 -0.1393062000 2 N2_0 N 0.0946416646 0.1808762538 -0.6432661435 N -0.4826460000 1 N1_0 N 0.1319813441 0.5579064776 -0.5841012409 N 0.6580224000 2 C4_0 C 0.1405128247 0.6766192087 -0.4617887529 C3 -0.0094750000 2 C6_0 C 0.1303097473 0.6048628778 -0.3194703901 C3 -0.1201610000 2 H7_0 H 0.1161148678 0.4303754664 -0.3032814761 H 0.1201610000 0 O0_0 O 0.1256744682 0.4620753336 -0.6164798934 O1 -0.3770620000 2 O1_0 O 0.1361394837 0.6424253651 -0.6296775019 O1 -0.3770620000 2 C5_0 C 0.1398961521 0.6952273052 -0.3755008658 C3 -0.1201610000 2 H4_0 H 0.1452185898 0.7439589993 -0.5076627975 H 0.1201610000 0 H6_0 H 0.1262150730 0.6186241365 -0.2510681768 H 0.1201610000 0 H5_0 H 0.1450790248 0.7787478400 -0.3506173272 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2421 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.0599898578 _cell_length_b 7.4948232942 _cell_length_c 19.2548139137 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.3072517531 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9152965301 -0.1548484388 0.4871181025 S2 -0.0456008000 3 C8_0 C -0.8554327810 -0.1104991588 0.5235935295 C3 0.4517458000 2 C11_0 C -0.9888627582 -0.2585851141 0.5791104817 C3 0.0995224000 2 N0_0 N -0.7829794414 -0.0245942242 0.4827588745 N -0.5066723000 2 C9_0 C -0.8924429309 -0.1754045644 0.6055067616 C3 -0.4854364000 2 C1_0 C -1.0613852849 -0.3367888914 0.5875487024 C4 -0.1639421000 3 C10_0 C -0.9678237547 -0.2585084843 0.6355464374 C3 -0.1193350000 2 C2_0 C -0.7375507528 0.0512788331 0.4051292741 C3 0.4659746000 2 H0_0 H -0.7552705183 -0.0111610310 0.5147943373 H 0.3325750000 0 C0_0 C -0.8572000124 -0.1591290292 0.6513088744 C2 0.5043514000 1 H1_0 H -1.0728652148 -0.2815182613 0.5424344457 H 0.0677642000 0 H2_0 H -1.1141883085 -0.3129252085 0.6507688661 H 0.0677642000 0 H3_0 H -1.0549461490 -0.4819881536 0.5776372143 H 0.0677642000 0 H8_0 H -1.0053295068 -0.3179897028 0.6971078357 H 0.1201610000 0 C3_0 C -0.6622413179 0.1330102167 0.3784139921 C3 -0.3694294000 2 C7_0 C -0.7604244551 0.0539235935 0.3478115417 C3 -0.1393062000 2 N2_0 N -0.8267665070 -0.1462099979 0.6883239882 N -0.4826460000 1 N1_0 N -0.6318961870 0.1433338343 0.4304910489 N 0.6580224000 2 C4_0 C -0.6145407929 0.2091667248 0.2985914926 C3 -0.0094750000 2 C6_0 C -0.7125385336 0.1297138158 0.2694278019 C3 -0.1201610000 2 H7_0 H -0.8169500655 -0.0054103287 0.3647296358 H 0.1201610000 0 O0_0 O -0.6725514983 0.0768460270 0.5033224258 O1 -0.3770620000 2 O1_0 O -0.5662892288 0.2179012013 0.4035891041 O1 -0.3770620000 2 C5_0 C -0.6386560941 0.2076782683 0.2440301437 C3 -0.1201610000 2 H4_0 H -0.5587787925 0.2717141710 0.2820003501 H 0.1201610000 0 H6_0 H -0.7338118550 0.1283789658 0.2281455908 H 0.1201610000 0 H5_0 H -0.6006116250 0.2677720670 0.1825492288 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2422 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1678494451 _cell_length_b 7.3236386311 _cell_length_c 40.6896654271 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.0357785087 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0528013477 0.8958565636 0.4112251771 S2 -0.0456008000 3 C8_0 C 0.2611327927 0.9198922002 0.3995815420 C3 0.4517458000 2 C11_0 C 0.0842781017 0.8040956884 0.4494957137 C3 0.0995224000 2 N0_0 N 0.3339614443 0.9952758365 0.3709450910 N -0.5066723000 2 C9_0 C 0.3518994800 0.8540080552 0.4245531157 C3 -0.4854364000 2 C1_0 C -0.0579334063 0.7550999314 0.4739610540 C4 -0.1639421000 3 C10_0 C 0.2488216317 0.7883512638 0.4525595704 C3 -0.1193350000 2 C2_0 C 0.2703837521 1.0706621945 0.3442137069 C3 0.4659746000 2 H0_0 H 0.4613573552 1.0053147801 0.3686354781 H 0.3325750000 0 C0_0 C 0.5250081468 0.8568714365 0.4222328258 C2 0.5043514000 1 H1_0 H -0.1173330845 0.8772558822 0.4856005157 H 0.0677642000 0 H2_0 H -0.0154248764 0.6701020193 0.4936187016 H 0.0677642000 0 H3_0 H -0.1533188247 0.6798888766 0.4625007416 H 0.0677642000 0 H8_0 H 0.2976412862 0.7283357431 0.4739517706 H 0.1201610000 0 C3_0 C 0.3789574789 1.1439442278 0.3173767646 C3 -0.3694294000 2 C7_0 C 0.0998864551 1.0800559536 0.3409904956 C3 -0.1393062000 2 N2_0 N 0.6690912870 0.8600231944 0.4203854181 N -0.4826460000 1 N1_0 N 0.5545721364 1.1464031735 0.3173699297 N 0.6580224000 2 C4_0 C 0.3160406557 1.2187842164 0.2894854919 C3 -0.0094750000 2 C6_0 C 0.0405765058 1.1537762380 0.3132164742 C3 -0.1201610000 2 H7_0 H 0.0112514471 1.0278469082 0.3605225515 H 0.1201610000 0 O0_0 O 0.6186620619 1.0891140049 0.3425721052 O1 -0.3770620000 2 O1_0 O 0.6418297971 1.2059281867 0.2927116383 O1 -0.3770620000 2 C5_0 C 0.1488188220 1.2234518805 0.2871516388 C3 -0.1201610000 2 H4_0 H 0.4024088612 1.2731144964 0.2698369031 H 0.1201610000 0 H6_0 H -0.0920785113 1.1570621419 0.3118836974 H 0.1201610000 0 H5_0 H 0.1030952299 1.2822115062 0.2653006078 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2423 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.4995545782 _cell_length_b 8.1162673909 _cell_length_c 20.8486911130 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.8765389979 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1024523907 0.7366254995 -0.6726084715 S2 -0.0456008000 3 C8_0 C 0.1111410019 0.9417362961 -0.6933001194 C3 0.4517458000 2 C11_0 C 0.0740077423 0.7832180823 -0.5955075012 C3 0.0995224000 2 N0_0 N 0.1335566468 1.0041182270 -0.7508126212 N -0.5066723000 2 C9_0 C 0.0904170847 1.0428716497 -0.6420441828 C3 -0.4854364000 2 C1_0 C 0.0576028645 0.6499469587 -0.5488505649 C4 -0.1639421000 3 C10_0 C 0.0700341697 0.9500884045 -0.5870151604 C3 -0.1193350000 2 C2_0 C 0.1519457441 0.9297044482 -0.8070680965 C3 0.4659746000 2 H0_0 H 0.1364404373 1.1315257522 -0.7546333784 H 0.3325750000 0 C0_0 C 0.0877477843 1.2159875946 -0.6461232292 C2 0.5043514000 1 H1_0 H 0.0362537655 0.7045847589 -0.5045813448 H 0.0677642000 0 H2_0 H 0.1207264420 0.5774900485 -0.5356394862 H 0.0677642000 0 H3_0 H 0.0038113623 0.5638203411 -0.5688673015 H 0.0677642000 0 H8_0 H 0.0527177278 1.0074131407 -0.5426280522 H 0.1201610000 0 C3_0 C 0.1671653284 1.0281120910 -0.8622297875 C3 -0.3694294000 2 C7_0 C 0.1554419417 0.7567751698 -0.8150106548 C3 -0.1393062000 2 N2_0 N 0.0848891067 1.3598122214 -0.6504119768 N -0.4826460000 1 N1_0 N 0.1669686605 1.2044852415 -0.8609078440 N 0.6580224000 2 C4_0 C 0.1818196736 0.9539276393 -0.9213110326 C3 -0.0094750000 2 C6_0 C 0.1700722981 0.6862093635 -0.8734534208 C3 -0.1201610000 2 H7_0 H 0.1457538428 0.6753566498 -0.7748605442 H 0.1201610000 0 O0_0 O 0.1772661297 1.2822348484 -0.9113340250 O1 -0.3770620000 2 O1_0 O 0.1573361574 1.2790572904 -0.8085111273 O1 -0.3770620000 2 C5_0 C 0.1822024134 0.7846914557 -0.9274024774 C3 -0.1201610000 2 H4_0 H 0.1926104863 1.0348597998 -0.9614835438 H 0.1201610000 0 H6_0 H 0.1716587619 0.5522811280 -0.8772731357 H 0.1201610000 0 H5_0 H 0.1918138010 0.7276752386 -0.9735251945 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2424 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1476000441 _cell_length_b 7.4771358399 _cell_length_c 22.7856382422 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.2595555786 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6442391542 1.4587712081 -0.3325888922 S2 -0.0456008000 3 C8_0 C 0.7556277912 1.4709737545 -0.3597259745 C3 0.4517458000 2 C11_0 C 0.6873887491 1.4792047946 -0.2601472231 C3 0.0995224000 2 N0_0 N 0.7621308510 1.4713081562 -0.4199178047 N -0.5066723000 2 C9_0 C 0.8243387215 1.4882543184 -0.3133855745 C3 -0.4854364000 2 C1_0 C 0.6214422141 1.4844107538 -0.2113533961 C4 -0.1639421000 3 C10_0 C 0.7841114414 1.4899772386 -0.2569775706 C3 -0.1193350000 2 C2_0 C 0.8313373427 1.4018771439 -0.4531191670 C3 0.4659746000 2 H0_0 H 0.7099021901 1.5342903403 -0.4456278353 H 0.3325750000 0 C0_0 C 0.9214805700 1.5184872147 -0.3202410746 C2 0.5043514000 1 H1_0 H 0.5711262505 1.3723731235 -0.2137099463 H 0.0677642000 0 H2_0 H 0.5800281980 1.6092026935 -0.2123971383 H 0.0677642000 0 H3_0 H 0.6622683574 1.4754031035 -0.1690429230 H 0.0677642000 0 H8_0 H 0.8271621923 1.5024465952 -0.2160116310 H 0.1201610000 0 C3_0 C 0.8336964371 1.4433367051 -0.5143689285 C3 -0.3694294000 2 C7_0 C 0.9020178000 1.2850857196 -0.4294623601 C3 -0.1393062000 2 N2_0 N 1.0022596159 1.5458840008 -0.3246431968 N -0.4826460000 1 N1_0 N 0.7639926370 1.5545091414 -0.5441692791 N 0.6580224000 2 C4_0 C 0.9058591857 1.3762902591 -0.5481875709 C3 -0.0094750000 2 C6_0 C 0.9719169498 1.2192637065 -0.4635740058 C3 -0.1201610000 2 H7_0 H 0.9000410575 1.2446842502 -0.3837458559 H 0.1201610000 0 O0_0 O 0.6905059167 1.5982243817 -0.5182451703 O1 -0.3770620000 2 O1_0 O 0.7762966497 1.6052728958 -0.5952226297 O1 -0.3770620000 2 C5_0 C 0.9750765404 1.2654900418 -0.5231859382 C3 -0.1201610000 2 H4_0 H 0.9060736107 1.4143922321 -0.5942848137 H 0.1201610000 0 H6_0 H 1.0248774267 1.1288932766 -0.4435314799 H 0.1201610000 0 H5_0 H 1.0316343798 1.2154435604 -0.5491897298 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2425 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 8.7055738771 _cell_length_b 10.0409407841 _cell_length_c 14.0594589914 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9319120876 0.7050042956 0.6451597904 S2 -0.0456008000 3 C8_0 C 0.7430770830 0.7588765632 0.6414143090 C3 0.4517458000 2 C11_0 C 0.9887599719 0.8324753842 0.7209603730 C3 0.0995224000 2 N0_0 N 0.6230199851 0.6961044183 0.5968482916 N -0.5066723000 2 C9_0 C 0.7274035417 0.8752469091 0.6957971262 C3 -0.4854364000 2 C1_0 C 1.1504480105 0.8425075150 0.7551638622 C4 -0.1639421000 3 C10_0 C 0.8675058719 0.9144161023 0.7407328285 C3 -0.1193350000 2 C2_0 C 0.6192344997 0.5819431189 0.5436239756 C3 0.4659746000 2 H0_0 H 0.5135078188 0.7279756882 0.6140295047 H 0.3325750000 0 C0_0 C 0.5898804170 0.9476331568 0.7064748010 C2 0.5043514000 1 H1_0 H 1.1993997342 0.7448645846 0.7730403409 H 0.0677642000 0 H2_0 H 1.1543379891 0.9053399922 0.8189190565 H 0.0677642000 0 H3_0 H 1.2262316268 0.8880621541 0.7019432937 H 0.0677642000 0 H8_0 H 0.8758684593 1.0001241428 0.7876537070 H 0.1201610000 0 C3_0 C 0.4762952142 0.5164223774 0.5233062227 C3 -0.3694294000 2 C7_0 C 0.7530554424 0.5223186740 0.5058129655 C3 -0.1393062000 2 N2_0 N 0.4787935721 1.0118229807 0.7172280523 N -0.4826460000 1 N1_0 N 0.3309265918 0.5675764608 0.5536998773 N 0.6580224000 2 C4_0 C 0.4730333554 0.3959537246 0.4723188143 C3 -0.0094750000 2 C6_0 C 0.7471674560 0.4038066410 0.4557689167 C3 -0.1201610000 2 H7_0 H 0.8633498595 0.5721331703 0.5130707539 H 0.1201610000 0 O0_0 O 0.3258042595 0.6786536017 0.5967181354 O1 -0.3770620000 2 O1_0 O 0.2114419632 0.5026122798 0.5376415529 O1 -0.3770620000 2 C5_0 C 0.6069575789 0.3380643266 0.4398924957 C3 -0.1201610000 2 H4_0 H 0.3613503822 0.3509479756 0.4593323877 H 0.1201610000 0 H6_0 H 0.8532802005 0.3637292194 0.4263305101 H 0.1201610000 0 H5_0 H 0.6039018205 0.2443247728 0.4011307682 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2426 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 8.2174682134 _cell_length_b 3.9448091084 _cell_length_c 20.3086090677 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.7758550999 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0466697104 0.9700113138 0.4901317341 S2 -0.0456008000 3 C8_0 C -0.2630686813 1.0921599780 0.4648141238 C3 0.4517458000 2 C11_0 C -0.0708384540 0.8517678226 0.4046647140 C3 0.0995224000 2 N0_0 N -0.3443481030 1.2084373088 0.5087125036 N -0.5066723000 2 C9_0 C -0.3510312566 1.0411832002 0.3917573266 C3 -0.4854364000 2 C1_0 C 0.0821653968 0.7182926410 0.3901369747 C4 -0.1639421000 3 C10_0 C -0.2397719685 0.9021514480 0.3587509313 C3 -0.1193350000 2 C2_0 C -0.2787226603 1.3442092906 0.5755475043 C3 0.4659746000 2 H0_0 H -0.4798093925 1.1968465621 0.4896746823 H 0.3325750000 0 C0_0 C -0.5268424035 1.1366712516 0.3546066459 C2 0.5043514000 1 H1_0 H 0.1101057215 0.4532620800 0.4068734020 H 0.0677642000 0 H2_0 H 0.2014512698 0.8634184524 0.4184141680 H 0.0677642000 0 H3_0 H 0.0579034137 0.7329744716 0.3334267051 H 0.0677642000 0 H8_0 H -0.2850756787 0.8435725279 0.3024482666 H 0.1201610000 0 C3_0 C -0.3946412187 1.4389913668 0.6107665028 C3 -0.3694294000 2 C7_0 C -0.0979373390 1.4039337283 0.6127253817 C3 -0.1393062000 2 N2_0 N -0.6717728352 1.2212212769 0.3233134443 N -0.4826460000 1 N1_0 N -0.5803552514 1.3865165650 0.5800364408 N 0.6580224000 2 C4_0 C -0.3290958221 1.5883147159 0.6785417180 C3 -0.0094750000 2 C6_0 C -0.0361645105 1.5493694070 0.6794104322 C3 -0.1201610000 2 H7_0 H -0.0039092824 1.3417199363 0.5884606984 H 0.1201610000 0 O0_0 O -0.6457012615 1.2492225569 0.5191622433 O1 -0.3770620000 2 O1_0 O -0.6741732109 1.4734710144 0.6131822577 O1 -0.3770620000 2 C5_0 C -0.1517062688 1.6435370188 0.7128516665 C3 -0.1201610000 2 H4_0 H -0.4234778666 1.6564909258 0.7023501152 H 0.1201610000 0 H6_0 H 0.1040110570 1.5930845640 0.7064469724 H 0.1201610000 0 H5_0 H -0.1011950351 1.7590191141 0.7652288680 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2427 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 15.2150003065 _cell_length_b 4.0378565023 _cell_length_c 23.9761300848 _cell_angle_alpha 90.0000000000 _cell_angle_beta 126.7149199972 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3483845202 0.4817937786 0.5831788016 S2 -0.0456008000 3 C8_0 C -0.2720305147 0.6896617231 0.5624227822 C3 0.4517458000 2 C11_0 C -0.2462033560 0.5098419949 0.6719971687 C3 0.0995224000 2 N0_0 N -0.3236579562 0.7651152033 0.4932909693 N -0.5066723000 2 C9_0 C -0.1693127361 0.7755566998 0.6230051274 C3 -0.4854364000 2 C1_0 C -0.2619295574 0.3786548209 0.7235316300 C4 -0.1639421000 3 C10_0 C -0.1565337793 0.6679590776 0.6845068635 C3 -0.1193350000 2 C2_0 C -0.2798055868 0.8297626463 0.4582090312 C3 0.4659746000 2 H0_0 H -0.4063275448 0.8207204109 0.4631286753 H 0.3325750000 0 C0_0 C -0.0886233749 0.9665498486 0.6263721968 C2 0.5043514000 1 H1_0 H -0.2839488758 0.1149783968 0.7147405422 H 0.0677642000 0 H2_0 H -0.3283709017 0.5092160509 0.7201717343 H 0.0677642000 0 H3_0 H -0.1851696468 0.4069016670 0.7760036153 H 0.0677642000 0 H8_0 H -0.0834708374 0.7158932149 0.7368916629 H 0.1201610000 0 C3_0 C -0.3427144587 1.0049135098 0.3934508015 C3 -0.3694294000 2 C7_0 C -0.1740333776 0.7231637956 0.4826688627 C3 -0.1393062000 2 N2_0 N -0.0198321645 1.1262142996 0.6314713476 N -0.4826460000 1 N1_0 N -0.4506434936 1.1281694081 0.3640860897 N 0.6580224000 2 C4_0 C -0.2996416689 1.0725120726 0.3566384458 C3 -0.0094750000 2 C6_0 C -0.1331115598 0.7933191387 0.4456669229 C3 -0.1201610000 2 H7_0 H -0.1258410087 0.5771516569 0.5302377346 H 0.1201610000 0 O0_0 O -0.5002731607 1.0324248452 0.3889245454 O1 -0.3770620000 2 O1_0 O -0.4933317990 1.3293476479 0.3150564897 O1 -0.3770620000 2 C5_0 C -0.1949880768 0.9702504353 0.3827211512 C3 -0.1201610000 2 H4_0 H -0.3512579375 1.2062231590 0.3076475100 H 0.1201610000 0 H6_0 H -0.0515258355 0.7068629985 0.4651837384 H 0.1201610000 0 H5_0 H -0.1602761233 1.0217998738 0.3549891542 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2428 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 10.7179737957 _cell_length_b 8.7782857832 _cell_length_c 13.1598320759 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2166225066 0.5601853800 0.4047778372 S2 -0.0456008000 3 C8_0 C -0.2110165530 0.3722786514 0.3655096618 C3 0.4517458000 2 C11_0 C -0.3424923676 0.6017066922 0.3261107593 C3 0.0995224000 2 N0_0 N -0.1365547255 0.2591287048 0.4038274677 N -0.5066723000 2 C9_0 C -0.3030082188 0.3448355367 0.2917635858 C3 -0.4854364000 2 C1_0 C -0.3992088942 0.7565826403 0.3272154634 C4 -0.1639421000 3 C10_0 C -0.3772516677 0.4762152069 0.2711441950 C3 -0.1193350000 2 C2_0 C -0.0397814725 0.2635805333 0.4718106002 C3 0.4659746000 2 H0_0 H -0.1627301656 0.1478987771 0.3880001756 H 0.3325750000 0 C0_0 C -0.3170276963 0.2017746512 0.2444430980 C2 0.5043514000 1 H1_0 H -0.3292618404 0.8473790300 0.3211457769 H 0.0677642000 0 H2_0 H -0.4516598944 0.7746771944 0.3980634423 H 0.0677642000 0 H3_0 H -0.4644749505 0.7686706794 0.2635475057 H 0.0677642000 0 H8_0 H -0.4541853577 0.4752499110 0.2173381331 H 0.1201610000 0 C3_0 C 0.0057088381 0.1254206093 0.5166754128 C3 -0.3694294000 2 C7_0 C 0.0197859142 0.4002579901 0.5008112008 C3 -0.1393062000 2 N2_0 N -0.3247711028 0.0817501926 0.2060162637 N -0.4826460000 1 N1_0 N -0.0502771881 -0.0204189348 0.4973601848 N 0.6580224000 2 C4_0 C 0.1078068130 0.1280763038 0.5837214588 C3 -0.0094750000 2 C6_0 C 0.1189573078 0.4007115297 0.5682566830 C3 -0.1201610000 2 H7_0 H -0.0110821468 0.5077515611 0.4685366210 H 0.1201610000 0 O0_0 O -0.0150695669 -0.1334818541 0.5471667716 O1 -0.3770620000 2 O1_0 O -0.1356264332 -0.0318209132 0.4309226717 O1 -0.3770620000 2 C5_0 C 0.1644598840 0.2640760583 0.6095368934 C3 -0.1201610000 2 H4_0 H 0.1426035373 0.0209683959 0.6141159383 H 0.1201610000 0 H6_0 H 0.1622807770 0.5090861319 0.5881268532 H 0.1201610000 0 H5_0 H 0.2439132022 0.2638203654 0.6608897487 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2429 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/m' _symmetry_Int_Tables_number 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 -x,-y,-z 4 x,-y,z 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z _cell_length_a 22.1547541453 _cell_length_b 6.7405989601 _cell_length_c 8.2225003281 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.8108175181 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1840975984 0.5000000000 0.1792484098 S2 -0.0456008000 3 C8_0 C 0.2057435182 0.5000000000 0.3767495398 C3 0.4517458000 2 C11_0 C 0.1074156983 0.5000000000 0.2430753650 C3 0.0995224000 2 N0_0 N 0.2635751434 0.5000000000 0.4259695505 N -0.5066723000 2 C9_0 C 0.1546263281 0.5000000000 0.4884050281 C3 -0.4854364000 2 C1_0 C 0.0602366291 0.5000000000 0.1229235988 C4 -0.1639421000 3 C10_0 C 0.0993152124 0.5000000000 0.4095414861 C3 -0.1193350000 2 C2_0 C 0.3190678883 0.5000000000 0.3408459545 C3 0.4659746000 2 H0_0 H 0.2680371684 0.5000000000 0.5508217114 H 0.3325750000 0 C0_0 C 0.1585166312 0.5000000000 0.6585676720 C2 0.5043514000 1 H1_0 H 0.0639572477 0.6309425046 0.0432422411 H 0.0677642000 0 H2_0 H 0.0152462770 0.5000000000 0.1883977912 H 0.0677642000 0 H8_0 H 0.0550200977 0.5000000000 0.4760718413 H 0.1201610000 0 C3_0 C 0.3730985774 0.5000000000 0.4273908901 C3 -0.3694294000 2 C7_0 C 0.3267541206 0.5000000000 0.1687097193 C3 -0.1393062000 2 N2_0 N 0.1626447485 0.5000000000 0.7997709002 N -0.4826460000 1 N1_0 N 0.3721834800 0.5000000000 0.6018539648 N 0.6580224000 2 C4_0 C 0.4303583957 0.5000000000 0.3421757389 C3 -0.0094750000 2 C6_0 C 0.3835251413 0.5000000000 0.0871612943 C3 -0.1201610000 2 H7_0 H 0.2875454611 0.5000000000 0.0966694216 H 0.1201610000 0 O0_0 O 0.3218455458 0.5000000000 0.6858040455 O1 -0.3770620000 2 O1_0 O 0.4209308404 0.5000000000 0.6689618188 O1 -0.3770620000 2 C5_0 C 0.4358858940 0.5000000000 0.1740711503 C3 -0.1201610000 2 H4_0 H 0.4703290537 0.5000000000 0.4109608405 H 0.1201610000 0 H6_0 H 0.3869243464 0.5000000000 -0.0458961922 H 0.1201610000 0 H5_0 H 0.4809334199 0.5000000000 0.1119408623 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2430 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.9651464846 _cell_length_b 8.2218374807 _cell_length_c 21.2883322743 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6987436749 0.8238082682 0.8026469570 S2 -0.0456008000 3 C8_0 C 0.7188459905 0.6242612468 0.7784975962 C3 0.4517458000 2 C11_0 C 0.6282643510 0.7693449148 0.8780218036 C3 0.0995224000 2 N0_0 N 0.7742410850 0.5703034360 0.7203555218 N -0.5066723000 2 C9_0 C 0.6700912946 0.5188200663 0.8279361219 C3 -0.4854364000 2 C1_0 C 0.5912199216 0.8962782172 0.9265896049 C4 -0.1639421000 3 C10_0 C 0.6194073812 0.6039114740 0.8839633937 C3 -0.1193350000 2 C2_0 C 0.8260477709 0.6512650752 0.6668354479 C3 0.4659746000 2 H0_0 H 0.7785878588 0.4453329888 0.7137365958 H 0.3325750000 0 C0_0 C 0.6725521005 0.3481864267 0.8224071408 C2 0.5043514000 1 H1_0 H 0.7220835884 0.9213283489 0.9538605877 H 0.0677642000 0 H2_0 H 0.4817975140 0.8530930588 0.9597016695 H 0.0677642000 0 H3_0 H 0.5447238712 1.0112201582 0.9053132641 H 0.0677642000 0 H8_0 H 0.5783473780 0.5432113909 0.9272753788 H 0.1201610000 0 C3_0 C 0.8813811281 0.5615736156 0.6118071859 C3 -0.3694294000 2 C7_0 C 0.8281056386 0.8229627802 0.6616638890 C3 -0.1393062000 2 N2_0 N 0.6748818275 0.2062105752 0.8178031536 N -0.4826460000 1 N1_0 N 0.8761262046 0.3877431938 0.6088141973 N 0.6580224000 2 C4_0 C 0.9425595372 0.6430951961 0.5572629253 C3 -0.0094750000 2 C6_0 C 0.8861073648 0.9006257108 0.6072031209 C3 -0.1201610000 2 H7_0 H 0.7832686917 0.8978962453 0.7010869660 H 0.1201610000 0 O0_0 O 0.9186797672 0.3177034288 0.5585775158 O1 -0.3770620000 2 O1_0 O 0.8267299032 0.3070889230 0.6569175592 O1 -0.3770620000 2 C5_0 C 0.9467736495 0.8105579566 0.5546289270 C3 -0.1201610000 2 H4_0 H 0.9865527117 0.5692272189 0.5174699050 H 0.1201610000 0 H6_0 H 0.8853038438 1.0332348002 0.6057524460 H 0.1201610000 0 H5_0 H 0.9965240358 0.8716542841 0.5123282250 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2431 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1657011381 _cell_length_b 7.9358542208 _cell_length_c 11.4026370086 _cell_angle_alpha 84.9982976436 _cell_angle_beta 79.5013112292 _cell_angle_gamma 67.0601719592 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1056075853 0.2036391201 0.9843784008 S2 -0.0456008000 3 C8_0 C 0.2482784394 0.1549482685 1.0987289194 C3 0.4517458000 2 C11_0 C 0.2375396019 0.3292370234 0.9032759353 C3 0.0995224000 2 N0_0 N 0.2191028741 0.0361173500 1.1888249436 N -0.5066723000 2 C9_0 C 0.3897079679 0.2404397560 1.0761403350 C3 -0.4854364000 2 C1_0 C 0.1947926099 0.4064124396 0.7823126205 C4 -0.1639421000 3 C10_0 C 0.3796762013 0.3396909881 0.9648229938 C3 -0.1193350000 2 C2_0 C 0.2308295646 0.0389877918 1.3075221931 C3 0.4659746000 2 H0_0 H 0.1933909775 -0.0758791208 1.1682781676 H 0.3325750000 0 C0_0 C 0.5402398347 0.2214344769 1.1462239630 C2 0.5043514000 1 H1_0 H 0.0362893017 0.4337900059 0.7720115039 H 0.0677642000 0 H2_0 H 0.2963929082 0.3099410023 0.7124722460 H 0.0677642000 0 H3_0 H 0.2225891834 0.5337906343 0.7666843849 H 0.0677642000 0 H8_0 H 0.4811962660 0.4107598418 0.9298760530 H 0.1201610000 0 C3_0 C 0.2500081960 -0.1185628533 1.3834434946 C3 -0.3694294000 2 C7_0 C 0.2200297525 0.1971892355 1.3605773464 C3 -0.1393062000 2 N2_0 N 0.6703273453 0.2088278405 1.1995385898 N -0.4826460000 1 N1_0 N 0.2530232866 -0.2846730695 1.3413297584 N 0.6580224000 2 C4_0 C 0.2615374463 -0.1146823099 1.5049578384 C3 -0.0094750000 2 C6_0 C 0.2251136591 0.2000746976 1.4810517487 C3 -0.1201610000 2 H7_0 H 0.2039680187 0.3202596831 1.3063781702 H 0.1201610000 0 O0_0 O 0.2089907884 -0.2856449722 1.2383857112 O1 -0.3770620000 2 O1_0 O 0.2955049994 -0.4241832481 1.4065324039 O1 -0.3770620000 2 C5_0 C 0.2474336446 0.0435590409 1.5540352810 C3 -0.1201610000 2 H4_0 H 0.2787959112 -0.2378336830 1.5592625764 H 0.1201610000 0 H6_0 H 0.2114259299 0.3272277618 1.5179156588 H 0.1201610000 0 H5_0 H 0.2536479711 0.0439930660 1.6486452215 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2432 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.6233663079 _cell_length_b 19.5787083667 _cell_length_c 14.3196580303 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.1955774943 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3440987442 0.1731482651 0.3995086283 S2 -0.0456008000 3 C8_0 C -1.0353339911 0.1716762617 0.2964554417 C3 0.4517458000 2 C11_0 C -1.4477321309 0.0898085774 0.3812653478 C3 0.0995224000 2 N0_0 N -0.8312201809 0.2228907272 0.2611996735 N -0.5066723000 2 C9_0 C -1.0168466465 0.1079529871 0.2500985941 C3 -0.4854364000 2 C1_0 C -1.7164416972 0.0574565890 0.4506611814 C4 -0.1639421000 3 C10_0 C -1.2523221671 0.0623661616 0.2993007935 C3 -0.1193350000 2 C2_0 C -0.7871321211 0.2853096354 0.2984268056 C3 0.4659746000 2 H0_0 H -0.6638713014 0.2129162218 0.1965501993 H 0.3325750000 0 C0_0 C -0.7798395058 0.0912733084 0.1665158564 C2 0.5043514000 1 H1_0 H -1.9245480243 0.0862663761 0.4562850589 H 0.0677642000 0 H2_0 H -1.6941664392 0.0540353284 0.5248890562 H 0.0677642000 0 H3_0 H -1.7441620796 0.0056186915 0.4254802942 H 0.0677642000 0 H8_0 H -1.2736195475 0.0108550410 0.2735614177 H 0.1201610000 0 C3_0 C -0.5358711654 0.3271359143 0.2475296786 C3 -0.3694294000 2 C7_0 C -0.9785737136 0.3116336471 0.3864700300 C3 -0.1393062000 2 N2_0 N -0.5763894570 0.0781660216 0.0983739768 N -0.4826460000 1 N1_0 N -0.3156280251 0.3053991943 0.1596482921 N 0.6580224000 2 C4_0 C -0.4898493790 0.3915330265 0.2845199266 C3 -0.0094750000 2 C6_0 C -0.9294384585 0.3752290403 0.4212815317 C3 -0.1201610000 2 H7_0 H -1.1689400485 0.2818031929 0.4294902504 H 0.1201610000 0 O0_0 O -0.3453304337 0.2476541297 0.1231578700 O1 -0.3770620000 2 O1_0 O -0.0971101528 0.3433575078 0.1209258114 O1 -0.3770620000 2 C5_0 C -0.6843504970 0.4159711916 0.3703167232 C3 -0.1201610000 2 H4_0 H -0.2930454428 0.4205927992 0.2439553819 H 0.1201610000 0 H6_0 H -1.0866943680 0.3934246622 0.4889814226 H 0.1201610000 0 H5_0 H -0.6437941059 0.4654744376 0.3989288348 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2433 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 9.2021348044 _cell_length_b 15.0019684266 _cell_length_c 17.5174639148 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5733290003 0.8599598305 0.0467605545 S2 -0.0456008000 3 C8_0 C 0.7554578228 0.8343594612 0.0563879693 C3 0.4517458000 2 C11_0 C 0.5253692402 0.8003325239 0.1280287081 C3 0.0995224000 2 N0_0 N 0.8685891041 0.8616492220 0.0110290053 N -0.5066723000 2 C9_0 C 0.7767939683 0.7812461717 0.1215064464 C3 -0.4854364000 2 C1_0 C 0.3703405671 0.7948549421 0.1526471623 C4 -0.1639421000 3 C10_0 C 0.6452250162 0.7626825593 0.1614092973 C3 -0.1193350000 2 C2_0 C 0.8727484148 0.9097041185 -0.0553360609 C3 0.4659746000 2 H0_0 H 0.9726020308 0.8466502133 0.0298979504 H 0.3325750000 0 C0_0 C 0.9140996706 0.7488565973 0.1437433303 C2 0.5043514000 1 H1_0 H 0.2950528682 0.8114077046 0.1063545243 H 0.0677642000 0 H2_0 H 0.3475929871 0.8405336592 0.2002750496 H 0.0677642000 0 H3_0 H 0.3447412104 0.7273995009 0.1726344991 H 0.0677642000 0 H8_0 H 0.6397902913 0.7231303649 0.2134333464 H 0.1201610000 0 C3_0 C 1.0092093921 0.9373615034 -0.0871569864 C3 -0.3694294000 2 C7_0 C 0.7464161483 0.9337952147 -0.0962398452 C3 -0.1393062000 2 N2_0 N 1.0282962094 0.7223793665 0.1626252934 N -0.4826460000 1 N1_0 N 1.1465415799 0.9148687156 -0.0532843135 N 0.6580224000 2 C4_0 C 1.0142592092 0.9884658835 -0.1543526615 C3 -0.0094750000 2 C6_0 C 0.7544139539 0.9825142906 -0.1630055808 C3 -0.1201610000 2 H7_0 H 0.6405328278 0.9108128977 -0.0771318946 H 0.1201610000 0 O0_0 O 1.1481882419 0.8672374083 0.0064973927 O1 -0.3770620000 2 O1_0 O 1.2610979153 0.9422904871 -0.0829529224 O1 -0.3770620000 2 C5_0 C 0.8884307136 1.0115944166 -0.1924258092 C3 -0.1201610000 2 H4_0 H 1.1210837262 1.0084016708 -0.1746695895 H 0.1201610000 0 H6_0 H 0.6534373383 0.9972754183 -0.1929012916 H 0.1201610000 0 H5_0 H 0.8932520050 1.0513915598 -0.2444255992 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2434 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 6.9736151042 _cell_length_b 10.9259097890 _cell_length_c 15.9592491750 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2195646193 0.2170673500 0.8154099168 S2 -0.0456008000 3 C8_0 C 0.2294002022 0.1904979779 0.9217156084 C3 0.4517458000 2 C11_0 C 0.1974957570 0.3743114050 0.8280204506 C3 0.0995224000 2 N0_0 N 0.2463024958 0.0794751466 0.9614151128 N -0.5066723000 2 C9_0 C 0.2155452098 0.3014891847 0.9656394064 C3 -0.4854364000 2 C1_0 C 0.1833219813 0.4561737674 0.7534763021 C4 -0.1639421000 3 C10_0 C 0.1980071129 0.4046392263 0.9112623318 C3 -0.1193350000 2 C2_0 C 0.2877017846 -0.0349461593 0.9310674979 C3 0.4659746000 2 H0_0 H 0.2403103591 0.0801503321 1.0262603546 H 0.3325750000 0 C0_0 C 0.2185984855 0.3076718831 1.0537190601 C2 0.5043514000 1 H1_0 H 0.0987961058 0.4142265120 0.7031583842 H 0.0677642000 0 H2_0 H 0.3251626241 0.4774476621 0.7271177845 H 0.0677642000 0 H3_0 H 0.1152103369 0.5429833410 0.7708828883 H 0.0677642000 0 H8_0 H 0.1858658083 0.4980985478 0.9340931085 H 0.1201610000 0 C3_0 C 0.3297515339 -0.1336476406 0.9875523717 C3 -0.3694294000 2 C7_0 C 0.2932764969 -0.0626854729 0.8444679156 C3 -0.1393062000 2 N2_0 N 0.2199247120 0.3107353814 1.1270992000 N -0.4826460000 1 N1_0 N 0.3256012602 -0.1200374262 1.0768703494 N 0.6580224000 2 C4_0 C 0.3776494273 -0.2505093575 0.9568647443 C3 -0.0094750000 2 C6_0 C 0.3389866844 -0.1785359208 0.8156997865 C3 -0.1201610000 2 H7_0 H 0.2581084581 0.0072254856 0.7984927724 H 0.1201610000 0 O0_0 O 0.2622049592 -0.0213958080 1.1084258228 O1 -0.3770620000 2 O1_0 O 0.3835544128 -0.2056100533 1.1218209061 O1 -0.3770620000 2 C5_0 C 0.3832825585 -0.2733410115 0.8718902800 C3 -0.1201610000 2 H4_0 H 0.4082647078 -0.3213559371 1.0028395180 H 0.1201610000 0 H6_0 H 0.3372638648 -0.1970685296 0.7485594396 H 0.1201610000 0 H5_0 H 0.4208544817 -0.3638754974 0.8486475255 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2435 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.2311437138 _cell_length_b 7.6401110355 _cell_length_c 14.6081864762 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.9411576174 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1952303367 0.4485312643 -0.4903542102 S2 -0.0456008000 3 C8_0 C 0.2146681273 0.5449014134 -0.5834106954 C3 0.4517458000 2 C11_0 C 0.1176374028 0.4562465257 -0.5548906565 C3 0.0995224000 2 N0_0 N 0.2717322924 0.5842750602 -0.5855430896 N -0.5066723000 2 C9_0 C 0.1621100188 0.5820817817 -0.6615584458 C3 -0.4854364000 2 C1_0 C 0.0716297436 0.3926942159 -0.5114955372 C4 -0.1639421000 3 C10_0 C 0.1077376857 0.5286574526 -0.6442888784 C3 -0.1193350000 2 C2_0 C 0.3284149205 0.5669292777 -0.5192160628 C3 0.4659746000 2 H0_0 H 0.2742395510 0.6365617110 -0.6498364131 H 0.3325750000 0 C0_0 C 0.1642572439 0.6729226947 -0.7442553165 C2 0.5043514000 1 H1_0 H 0.0840498755 0.2645761600 -0.4768359732 H 0.0677642000 0 H2_0 H 0.0272744241 0.3815551755 -0.5683786276 H 0.0677642000 0 H3_0 H 0.0668952136 0.4827308359 -0.4555863126 H 0.0677642000 0 H8_0 H 0.0626825990 0.5451334526 -0.6970943122 H 0.1201610000 0 C3_0 C 0.3806602400 0.6248327607 -0.5430774396 C3 -0.3694294000 2 C7_0 C 0.3395649757 0.4934821244 -0.4261765683 C3 -0.1393062000 2 N2_0 N 0.1672948915 0.7542297077 -0.8105840099 N -0.4826460000 1 N1_0 N 0.3762580060 0.6987304963 -0.6352143208 N 0.6580224000 2 C4_0 C 0.4394708575 0.6099706424 -0.4757835117 C3 -0.0094750000 2 C6_0 C 0.3979840338 0.4771540763 -0.3617740946 C3 -0.1201610000 2 H7_0 H 0.3019720641 0.4459097607 -0.4040646203 H 0.1201610000 0 O0_0 O 0.3247030983 0.7154364835 -0.6995023923 O1 -0.3770620000 2 O1_0 O 0.4238800788 0.7452677556 -0.6511989787 O1 -0.3770620000 2 C5_0 C 0.4485241642 0.5365639192 -0.3859171812 C3 -0.1201610000 2 H4_0 H 0.4772904205 0.6565479930 -0.4974856880 H 0.1201610000 0 H6_0 H 0.4042806117 0.4142710019 -0.2922343383 H 0.1201610000 0 H5_0 H 0.4945235579 0.5219378723 -0.3355919369 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2436 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 12.7444469915 _cell_length_b 11.9985025692 _cell_length_c 15.7504282064 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9401526978 0.6176348976 0.1219402336 S2 -0.0456008000 3 C8_0 C -1.0306341714 0.5166272125 0.1486427650 C3 0.4517458000 2 C11_0 C -1.0175036240 0.7252359373 0.1611770982 C3 0.0995224000 2 N0_0 N -1.0221790399 0.4038983155 0.1360564030 N -0.5066723000 2 C9_0 C -1.1181822741 0.5662772995 0.1877562538 C3 -0.4854364000 2 C1_0 C -0.9806508714 0.8425984392 0.1541155271 C4 -0.1639421000 3 C10_0 C -1.1092668126 0.6846523272 0.1942039813 C3 -0.1193350000 2 C2_0 C -0.9479387272 0.3401179590 0.0962632776 C3 0.4659746000 2 H0_0 H -1.0832784664 0.3549266920 0.1585632063 H 0.3325750000 0 C0_0 C -1.2039337089 0.5022325996 0.2164120243 C2 0.5043514000 1 H1_0 H -0.9026404352 0.8540071918 0.1825059183 H 0.0677642000 0 H2_0 H -1.0370241827 0.8979208385 0.1854870576 H 0.0677642000 0 H3_0 H -0.9752352280 0.8695495879 0.0874701386 H 0.0677642000 0 H8_0 H -1.1698420794 0.7379817231 0.2209854057 H 0.1201610000 0 C3_0 C -0.9647533850 0.2228236529 0.0847395567 C3 -0.3694294000 2 C7_0 C -0.8539058208 0.3841386905 0.0625740551 C3 -0.1393062000 2 N2_0 N -1.2721698728 0.4444838033 0.2399067855 N -0.4826460000 1 N1_0 N -1.0596392143 0.1688442627 0.1104320780 N 0.6580224000 2 C4_0 C -0.8905613377 0.1563136834 0.0421183565 C3 -0.0094750000 2 C6_0 C -0.7829038863 0.3177549136 0.0196926024 C3 -0.1201610000 2 H7_0 H -0.8357347028 0.4718647534 0.0709909207 H 0.1201610000 0 O0_0 O -1.1252237741 0.2211811067 0.1561009059 O1 -0.3770620000 2 O1_0 O -1.0777834563 0.0719605823 0.0853519404 O1 -0.3770620000 2 C5_0 C -0.8004109330 0.2029413344 0.0092012871 C3 -0.1201610000 2 H4_0 H -0.9079554985 0.0681939710 0.0342485508 H 0.1201610000 0 H6_0 H -0.7131199915 0.3570193621 -0.0066664785 H 0.1201610000 0 H5_0 H -0.7448650225 0.1516731674 -0.0258892781 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2437 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.2701967400 _cell_length_b 11.0153517304 _cell_length_c 13.7159459499 _cell_angle_alpha 90.0000000000 _cell_angle_beta 48.2724016821 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4334975321 0.5391315404 0.3036525205 S2 -0.0456008000 3 C8_0 C -0.3266809462 0.5624319539 0.1801218658 C3 0.4517458000 2 C11_0 C -0.4237863963 0.3824410104 0.2851603413 C3 0.0995224000 2 N0_0 N -0.2855292142 0.6719746715 0.1433375038 N -0.5066723000 2 C9_0 C -0.2848644742 0.4510335277 0.1253336807 C3 -0.4854364000 2 C1_0 C -0.4997287398 0.3037880023 0.3740066846 C4 -0.1639421000 3 C10_0 C -0.3413477158 0.3499200296 0.1862206479 C3 -0.1193350000 2 C2_0 C -0.3160391244 0.7867913166 0.1911268193 C3 0.4659746000 2 H0_0 H -0.2202557277 0.6700315630 0.0778697307 H 0.3325750000 0 C0_0 C -0.1965398618 0.4423172990 0.0266933422 C2 0.5043514000 1 H1_0 H -0.5152462094 0.2895404741 0.4674029057 H 0.0677642000 0 H2_0 H -0.4890355865 0.2149604907 0.3292638911 H 0.0677642000 0 H3_0 H -0.5554321016 0.3443218872 0.3971712300 H 0.0677642000 0 H8_0 H -0.3208871101 0.2563201716 0.1560064952 H 0.1201610000 0 C3_0 C -0.2595981919 0.8840032951 0.1563517858 C3 -0.3694294000 2 C7_0 C -0.4026219017 0.8164486648 0.2745989780 C3 -0.1393062000 2 N2_0 N -0.1229205692 0.4374586397 -0.0540301718 N -0.4826460000 1 N1_0 N -0.1697131306 0.8702858786 0.0635161925 N 0.6580224000 2 C4_0 C -0.2907726140 0.9995457440 0.2132629403 C3 -0.0094750000 2 C6_0 C -0.4318830734 0.9311336415 0.3282799695 C3 -0.1201610000 2 H7_0 H -0.4476315203 0.7494834870 0.2949872163 H 0.1201610000 0 O0_0 O -0.1249565085 0.9606539921 0.0340631000 O1 -0.3770620000 2 O1_0 O -0.1375213028 0.7669035391 0.0124461836 O1 -0.3770620000 2 C5_0 C -0.3761240636 1.0225650175 0.3011949322 C3 -0.1201610000 2 H4_0 H -0.2449703663 1.0690428516 0.1849993736 H 0.1201610000 0 H6_0 H -0.4988746252 0.9509335782 0.3898207386 H 0.1201610000 0 H5_0 H -0.3996341961 1.1113974707 0.3469126805 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2438 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 24.1828737280 _cell_length_b 12.1239066885 _cell_length_c 4.0284224965 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5758911738 0.4634626401 0.1433366445 S2 -0.0456008000 3 C8_0 C -0.6150323930 0.5644445954 -0.0470459206 C3 0.4517458000 2 C11_0 C -0.6307040973 0.3711349620 0.1622858659 C3 0.0995224000 2 N0_0 N -0.5887367833 0.6594573622 -0.1477881301 N -0.5066723000 2 C9_0 C -0.6693834784 0.5277168229 -0.0918742633 C3 -0.4854364000 2 C1_0 C -0.6231667748 0.2578222281 0.2993319497 C4 -0.1639421000 3 C10_0 C -0.6774838417 0.4179673181 0.0322329184 C3 -0.1193350000 2 C2_0 C -0.6089852557 0.7651564193 -0.1657823936 C3 0.4659746000 2 H0_0 H -0.5490189090 0.6543451177 -0.2406220315 H 0.3325750000 0 C0_0 C -0.7100317298 0.5875468981 -0.2669022199 C2 0.5043514000 1 H1_0 H -0.6019117598 0.2587793479 0.5403013013 H 0.0677642000 0 H2_0 H -0.5980246751 0.2065280820 0.1316879409 H 0.0677642000 0 H3_0 H -0.6637744156 0.2186503761 0.3284423076 H 0.0677642000 0 H8_0 H -0.7167710022 0.3742990773 0.0196643352 H 0.1201610000 0 C3_0 C -0.5792314148 0.8493957206 -0.3394717518 C3 -0.3694294000 2 C7_0 C -0.6588560607 0.7961451280 -0.0101712983 C3 -0.1393062000 2 N2_0 N -0.7431664405 0.6375083704 -0.4166695470 N -0.4826460000 1 N1_0 N -0.5281908752 0.8276478940 -0.5083496114 N 0.6580224000 2 C4_0 C -0.5998176637 0.9575730790 -0.3582016607 C3 -0.0094750000 2 C6_0 C -0.6786025228 0.9027755942 -0.0348143704 C3 -0.1201610000 2 H7_0 H -0.6814672765 0.7357393457 0.1363719844 H 0.1201610000 0 O0_0 O -0.5055084615 0.7335580315 -0.4758581002 O1 -0.3770620000 2 O1_0 O -0.5072777797 0.9000423406 -0.6871556291 O1 -0.3770620000 2 C5_0 C -0.6495387416 0.9844385229 -0.2102928871 C3 -0.1201610000 2 H4_0 H -0.5753256594 1.0182329518 -0.4916370242 H 0.1201610000 0 H6_0 H -0.7171139632 0.9241760126 0.0891280338 H 0.1201610000 0 H5_0 H -0.6661350714 1.0677327874 -0.2252346923 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2439 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.5284771465 _cell_length_b 9.0683765773 _cell_length_c 15.6408465770 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.3042530012 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0215940621 0.7554569193 -0.3786337538 S2 -0.0456008000 3 C8_0 C -0.0358520921 0.5706786876 -0.4048526196 C3 0.4517458000 2 C11_0 C -0.1080217735 0.8080322316 -0.4512463840 C3 0.0995224000 2 N0_0 N 0.0099627263 0.4541753523 -0.3676940964 N -0.5066723000 2 C9_0 C -0.1057049097 0.5519708284 -0.4690290177 C3 -0.4854364000 2 C1_0 C -0.1311336242 0.9662849093 -0.4605657464 C4 -0.1639421000 3 C10_0 C -0.1456684043 0.6879149042 -0.4944817284 C3 -0.1193350000 2 C2_0 C 0.0798991245 0.4475825324 -0.3066822053 C3 0.4659746000 2 H0_0 H -0.0111103704 0.3492175577 -0.3861814379 H 0.3325750000 0 C0_0 C -0.1336120581 0.4138762526 -0.5038151623 C2 0.5043514000 1 H1_0 H -0.0949681469 1.0293611380 -0.4963990679 H 0.0677642000 0 H2_0 H -0.1251897322 1.0200782233 -0.3965195624 H 0.0677642000 0 H3_0 H -0.1923937247 0.9757460719 -0.4968680440 H 0.0677642000 0 H8_0 H -0.2007867146 0.6947576219 -0.5435243264 H 0.1201610000 0 C3_0 C 0.1120965202 0.3076979293 -0.2732014935 C3 -0.3694294000 2 C7_0 C 0.1238888529 0.5742313689 -0.2735143521 C3 -0.1393062000 2 N2_0 N -0.1568497003 0.2998460822 -0.5341637640 N -0.4826460000 1 N1_0 N 0.0754844794 0.1695392130 -0.3032048146 N 0.6580224000 2 C4_0 C 0.1826186312 0.3000964305 -0.2086997993 C3 -0.0094750000 2 C6_0 C 0.1938213612 0.5634191224 -0.2110685747 C3 -0.1201610000 2 H7_0 H 0.1039996551 0.6827135655 -0.2986675647 H 0.1201610000 0 O0_0 O 0.0122214076 0.1697878332 -0.3622579121 O1 -0.3770620000 2 O1_0 O 0.1064329644 0.0521494607 -0.2714289793 O1 -0.3770620000 2 C5_0 C 0.2238555484 0.4261999736 -0.1777261173 C3 -0.1201610000 2 H4_0 H 0.2039870502 0.1922427601 -0.1838584025 H 0.1201610000 0 H6_0 H 0.2255766160 0.6644979650 -0.1880397996 H 0.1201610000 0 H5_0 H 0.2786031661 0.4164287667 -0.1284887437 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2440 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.2099959368 _cell_length_b 4.0877613209 _cell_length_c 27.5946443679 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.1573283454 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4452460179 1.0483051341 -0.1499228575 S2 -0.0456008000 3 C8_0 C 0.5162563769 1.2177705297 -0.1309439162 C3 0.4517458000 2 C11_0 C 0.4257160398 1.0623454778 -0.0917144459 C3 0.0995224000 2 N0_0 N 0.5531547464 1.2853976058 -0.1658041944 N -0.5066723000 2 C9_0 C 0.5249235103 1.2771128257 -0.0803893436 C3 -0.4854364000 2 C1_0 C 0.3652138980 0.9435175145 -0.0818902472 C4 -0.1639421000 3 C10_0 C 0.4728408236 1.1870662050 -0.0587876007 C3 -0.1193350000 2 C2_0 C 0.6134501125 1.2050026084 -0.1640157440 C3 0.4659746000 2 H0_0 H 0.5335398079 1.3841822157 -0.1988719480 H 0.3325750000 0 C0_0 C 0.5768042912 1.4266342701 -0.0530898956 C2 0.5043514000 1 H1_0 H 0.3284441624 1.0025639003 -0.1121446018 H 0.0677642000 0 H2_0 H 0.3547880202 1.0541786080 -0.0479282186 H 0.0677642000 0 H3_0 H 0.3653257647 0.6765398980 -0.0769816870 H 0.0677642000 0 H8_0 H 0.4701692283 1.2213164637 -0.0201275760 H 0.1201610000 0 C3_0 C 0.6467669366 1.2951846858 -0.2023117714 C3 -0.3694294000 2 C7_0 C 0.6455579167 1.0258913072 -0.1243538678 C3 -0.1393062000 2 N2_0 N 0.6187636715 1.5529004384 -0.0292721067 N -0.4826460000 1 N1_0 N 0.6198510549 1.4792628579 -0.2444105193 N 0.6580224000 2 C4_0 C 0.7084197686 1.2071217321 -0.1998911932 C3 -0.0094750000 2 C6_0 C 0.7061052432 0.9413722741 -0.1226110850 C3 -0.1201610000 2 H7_0 H 0.6219070976 0.9477980344 -0.0948149428 H 0.1201610000 0 O0_0 O 0.5632413184 1.5411410474 -0.2502046663 O1 -0.3770620000 2 O1_0 O 0.6523957648 1.5746902333 -0.2744277380 O1 -0.3770620000 2 C5_0 C 0.7382000961 1.0311265365 -0.1605625390 C3 -0.1201610000 2 H4_0 H 0.7317803620 1.2798346405 -0.2299320561 H 0.1201610000 0 H6_0 H 0.7283751813 0.7994615895 -0.0913359786 H 0.1201610000 0 H5_0 H 0.7856933034 0.9625898460 -0.1597596615 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2441 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 8.5551576845 _cell_length_b 7.9722758858 _cell_length_c 12.2317607392 _cell_angle_alpha 90.0000000000 _cell_angle_beta 45.2223724502 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0233802669 0.7511546640 0.5785556270 S2 -0.0456008000 3 C8_0 C -1.2000348039 0.6791785349 0.7651003919 C3 0.4517458000 2 C11_0 C -1.1905155088 0.6825921563 0.5556130647 C3 0.0995224000 2 N0_0 N -1.1518678494 0.7027050745 0.8514890659 N -0.5066723000 2 C9_0 C -1.3825154616 0.6014931035 0.8073341651 C3 -0.4854364000 2 C1_0 C -1.1284633152 0.7149199466 0.4089855938 C4 -0.1639421000 3 C10_0 C -1.3755840657 0.6055069320 0.6869305874 C3 -0.1193350000 2 C2_0 C -1.2812956573 0.7905385358 0.9872963626 C3 0.4659746000 2 H0_0 H -1.0021847995 0.6624985959 0.8072417690 H 0.3325750000 0 C0_0 C -1.5486345784 0.5222927857 0.9514592952 C2 0.5043514000 1 H1_0 H -1.1084222441 0.8497056502 0.3830689450 H 0.0677642000 0 H2_0 H -1.2588528075 0.6689512343 0.4191324751 H 0.0677642000 0 H3_0 H -0.9736372090 0.6530017116 0.3097273811 H 0.0677642000 0 H8_0 H -1.5066055811 0.5564636566 0.7000391863 H 0.1201610000 0 C3_0 C -1.2260885295 0.8101660344 1.0730903872 C3 -0.3694294000 2 C7_0 C -1.4765404929 0.8710885784 1.0479626271 C3 -0.1393062000 2 N2_0 N -1.6815359905 0.4544774756 1.0702643120 N -0.4826460000 1 N1_0 N -1.0240335897 0.7475024628 1.0187712693 N 0.6580224000 2 C4_0 C -1.3654835912 0.8983774107 1.2134725752 C3 -0.0094750000 2 C6_0 C -1.6067327639 0.9624911741 1.1829405719 C3 -0.1201610000 2 H7_0 H -1.5229050193 0.8611210538 0.9851644418 H 0.1201610000 0 O0_0 O -0.9798563038 0.7761878590 1.0948935330 O1 -0.3770620000 2 O1_0 O -0.8938123756 0.6681579059 0.8933226391 O1 -0.3770620000 2 C5_0 C -1.5545230571 0.9748828452 1.2689499726 C3 -0.1201610000 2 H4_0 H -1.3163489055 0.9057062710 1.2746099061 H 0.1201610000 0 H6_0 H -1.7514234986 1.0264977761 1.2219139317 H 0.1201610000 0 H5_0 H -1.6593036570 1.0458050422 1.3760225162 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2442 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3817453209 _cell_length_b 20.0918185632 _cell_length_c 8.1623548302 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.1583817839 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9725429876 0.8567079095 -0.6928177547 S2 -0.0456008000 3 C8_0 C -0.7886856502 0.8209801513 -0.8732260628 C3 0.4517458000 2 C11_0 C -1.0754088302 0.7803744270 -0.6146657478 C3 0.0995224000 2 N0_0 N -0.6384131574 0.8562599737 -0.9913226787 N -0.5066723000 2 C9_0 C -0.8075768335 0.7520413472 -0.8685558387 C3 -0.4854364000 2 C1_0 C -1.2550885350 0.7760256855 -0.4528963344 C4 -0.1639421000 3 C10_0 C -0.9707933863 0.7294657390 -0.7206898191 C3 -0.1193350000 2 C2_0 C -0.6376228919 0.9113364293 -1.0909762672 C3 0.4659746000 2 H0_0 H -0.5171179707 0.8461626272 -0.9939418356 H 0.3325750000 0 C0_0 C -0.6785757211 0.7101238150 -1.0012473846 C2 0.5043514000 1 H1_0 H -1.2918086104 0.7237050631 -0.4176764147 H 0.0677642000 0 H2_0 H -1.3583935800 0.7996910717 -0.4810680630 H 0.0677642000 0 H3_0 H -1.2566867400 0.8002473027 -0.3315819657 H 0.0677642000 0 H8_0 H -1.0118803702 0.6775418899 -0.6978724047 H 0.1201610000 0 C3_0 C -0.4839552105 0.9532335719 -1.1790752605 C3 -0.3694294000 2 C7_0 C -0.7906136111 0.9291278826 -1.1115424940 C3 -0.1393062000 2 N2_0 N -0.5712524288 0.6758208982 -1.1123537025 N -0.4826460000 1 N1_0 N -0.3168403301 0.9384405846 -1.1781822721 N 0.6580224000 2 C4_0 C -0.4922033213 1.0119125155 -1.2691882276 C3 -0.0094750000 2 C6_0 C -0.7948344153 0.9860686751 -1.2046250862 C3 -0.1201610000 2 H7_0 H -0.9076712272 0.8970420372 -1.0511571324 H 0.1201610000 0 O0_0 O -0.3008576218 0.8844629982 -1.1066318880 O1 -0.3770620000 2 O1_0 O -0.1905413255 0.9785521814 -1.2487945717 O1 -0.3770620000 2 C5_0 C -0.6465582390 1.0289360084 -1.2800774472 C3 -0.1201610000 2 H4_0 H -0.3739307293 1.0433008026 -1.3302640581 H 0.1201610000 0 H6_0 H -0.9155500705 0.9969147305 -1.2186593536 H 0.1201610000 0 H5_0 H -0.6503039650 1.0749526547 -1.3484888413 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2443 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.6466792090 _cell_length_b 5.4023570675 _cell_length_c 30.2588783063 _cell_angle_alpha 90.0000000000 _cell_angle_beta 102.8248767393 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4158358436 0.9195269546 0.6432086931 S2 -0.0456008000 3 C8_0 C 0.2069648849 1.0301753991 0.6459735168 C3 0.4517458000 2 C11_0 C 0.4143037277 0.6944346991 0.6840950234 C3 0.0995224000 2 N0_0 N 0.1116361400 1.2166597057 0.6205815353 N -0.5066723000 2 C9_0 C 0.1404648141 0.8970723013 0.6786481616 C3 -0.4854364000 2 C1_0 C 0.5713664393 0.5270631582 0.6986349711 C4 -0.1639421000 3 C10_0 C 0.2590592920 0.7054356057 0.6995038241 C3 -0.1193350000 2 C2_0 C 0.1547516776 1.3760086408 0.5895442904 C3 0.4659746000 2 H0_0 H -0.0148075186 1.2538588122 0.6260919836 H 0.3325750000 0 C0_0 C -0.0219768591 0.9576802114 0.6906906638 C2 0.5043514000 1 H1_0 H 0.6225349420 0.4569661334 0.6698939385 H 0.0677642000 0 H2_0 H 0.5335301784 0.3684284804 0.7170455897 H 0.0677642000 0 H3_0 H 0.6834363896 0.6236448922 0.7210753847 H 0.0677642000 0 H8_0 H 0.2301899568 0.5865035435 0.7260665155 H 0.1201610000 0 C3_0 C 0.0341843910 1.5715783389 0.5705351103 C3 -0.3694294000 2 C7_0 C 0.3177801701 1.3627115250 0.5748213967 C3 -0.1393062000 2 N2_0 N -0.1552541456 1.0133930959 0.7011347940 N -0.4826460000 1 N1_0 N -0.1349692869 1.6113809435 0.5825159682 N 0.6580224000 2 C4_0 C 0.0782181947 1.7374863026 0.5389681946 C3 -0.0094750000 2 C6_0 C 0.3583733850 1.5294528233 0.5439415687 C3 -0.1201610000 2 H7_0 H 0.4161827508 1.2213543277 0.5883586206 H 0.1201610000 0 O0_0 O -0.1879739838 1.4571835673 0.6083408792 O1 -0.3770620000 2 O1_0 O -0.2275196419 1.7953564077 0.5670678835 O1 -0.3770620000 2 C5_0 C 0.2384422255 1.7186782501 0.5253451216 C3 -0.1201610000 2 H4_0 H -0.0196595108 1.8803357059 0.5260543848 H 0.1201610000 0 H6_0 H 0.4883397189 1.5157668955 0.5350777627 H 0.1201610000 0 H5_0 H 0.2715203599 1.8493904470 0.5009822060 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2444 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.2461064335 _cell_length_b 8.2778896773 _cell_length_c 24.8754086486 _cell_angle_alpha 90.0000000000 _cell_angle_beta 107.9375996132 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0662794690 1.2314110718 -0.4389755951 S2 -0.0456008000 3 C8_0 C -0.1104547915 1.0569632265 -0.4770702658 C3 0.4517458000 2 C11_0 C -0.0234545953 1.1286732096 -0.3750200708 C3 0.0995224000 2 N0_0 N -0.1561286127 1.0438893837 -0.5343069179 N -0.5066723000 2 C9_0 C -0.0908918874 0.9229588225 -0.4405971502 C3 -0.4854364000 2 C1_0 C 0.0251861096 1.2197809189 -0.3215163266 C4 -0.1639421000 3 C10_0 C -0.0421264745 0.9664834623 -0.3828384010 C3 -0.1193350000 2 C2_0 C -0.1800801847 1.1567731804 -0.5765951260 C3 0.4659746000 2 H0_0 H -0.1781189458 0.9289109147 -0.5500317199 H 0.3325750000 0 C0_0 C -0.1129385985 0.7633640219 -0.4602718104 C2 0.5043514000 1 H1_0 H -0.0322816461 1.3009706874 -0.3114592605 H 0.0677642000 0 H2_0 H 0.0928058684 1.2936394020 -0.3236784437 H 0.0677642000 0 H3_0 H 0.0541628607 1.1343611971 -0.2864045813 H 0.0677642000 0 H8_0 H -0.0219704195 0.8784982605 -0.3486660506 H 0.1201610000 0 C3_0 C -0.2233971456 1.1079861760 -0.6346007096 C3 -0.3694294000 2 C7_0 C -0.1643358170 1.3241342703 -0.5663191009 C3 -0.1393062000 2 N2_0 N -0.1299709323 0.6313959826 -0.4776490965 N -0.4826460000 1 N1_0 N -0.2456286294 0.9427630970 -0.6512135705 N 0.6580224000 2 C4_0 C -0.2449298450 1.2227750406 -0.6784314305 C3 -0.0094750000 2 C6_0 C -0.1880196009 1.4350570980 -0.6099960012 C3 -0.1201610000 2 H7_0 H -0.1349673739 1.3714250893 -0.5235472250 H 0.1201610000 0 O0_0 O -0.2272105274 0.8341599321 -0.6135078644 O1 -0.3770620000 2 O1_0 O -0.2824634443 0.9078766566 -0.7024286766 O1 -0.3770620000 2 C5_0 C -0.2275698078 1.3851290317 -0.6666465789 C3 -0.1201610000 2 H4_0 H -0.2753574408 1.1794958200 -0.7216777911 H 0.1201610000 0 H6_0 H -0.1767532631 1.5630335903 -0.5997282133 H 0.1201610000 0 H5_0 H -0.2448837817 1.4725064581 -0.7009965086 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2445 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0941381254 _cell_length_b 11.9121940562 _cell_length_c 13.6321281218 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.6470019299 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2838913537 0.2552675799 0.1540124749 S2 -0.0456008000 3 C8_0 C -0.2723028433 0.1416326263 0.0725372766 C3 0.4517458000 2 C11_0 C -0.3637299833 0.3449613753 0.0834235779 C3 0.0995224000 2 N0_0 N -0.2230974297 0.0340141397 0.0833344249 N -0.5066723000 2 C9_0 C -0.3313103367 0.1733598024 -0.0064606857 C3 -0.4854364000 2 C1_0 C -0.3960549175 0.4656733315 0.1144019200 C4 -0.1639421000 3 C10_0 C -0.3835401059 0.2885490030 0.0015425570 C3 -0.1193350000 2 C2_0 C -0.1738004245 -0.0133198216 0.1583994725 C3 0.4659746000 2 H0_0 H -0.2429598480 -0.0265651231 0.0348514850 H 0.3325750000 0 C0_0 C -0.3426437866 0.0971807330 -0.0824173888 C2 0.5043514000 1 H1_0 H -0.5078225676 0.4975316597 0.0970336166 H 0.0677642000 0 H2_0 H -0.2744369515 0.5177538518 0.0693565597 H 0.0677642000 0 H3_0 H -0.4313050665 0.4787815480 0.2006914699 H 0.0677642000 0 H8_0 H -0.4358800619 0.3268062114 -0.0518973330 H 0.1201610000 0 C3_0 C -0.1644796034 -0.1330800707 0.1663630622 C3 -0.3694294000 2 C7_0 C -0.1307753190 0.0507367796 0.2316314170 C3 -0.1393062000 2 N2_0 N -0.3513992000 0.0328270455 -0.1450000709 N -0.4826460000 1 N1_0 N -0.1738214177 -0.2071714679 0.0864347682 N 0.6580224000 2 C4_0 C -0.1407617850 -0.1823666037 0.2532530051 C3 -0.0094750000 2 C6_0 C -0.0998796295 0.0004094845 0.3137633060 C3 -0.1201610000 2 H7_0 H -0.1184734319 0.1413770587 0.2223501895 H 0.1201610000 0 O0_0 O -0.2110903156 -0.1676632149 0.0117265375 O1 -0.3770620000 2 O1_0 O -0.1400301296 -0.3091133379 0.0894501129 O1 -0.3770620000 2 C5_0 C -0.1132236935 -0.1165990367 0.3283057463 C3 -0.1201610000 2 H4_0 H -0.1468620359 -0.2734718429 0.2597869017 H 0.1201610000 0 H6_0 H -0.0652564242 0.0533219202 0.3675360515 H 0.1201610000 0 H5_0 H -0.1001616138 -0.1554562055 0.3968557050 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2446 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.8541066564 _cell_length_b 7.2151489980 _cell_length_c 15.9913392160 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.3204227259 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.7932832032 0.3944602624 0.8186487645 S2 -0.0456008000 3 C8_0 C -1.8130268240 0.3400054727 0.7209486873 C3 0.4517458000 2 C11_0 C -1.6325777603 0.4462548275 0.7502682030 C3 0.0995224000 2 N0_0 N -1.9260339578 0.3040255537 0.7198127120 N -0.5066723000 2 C9_0 C -1.6962528724 0.3533783977 0.6385324993 C3 -0.4854364000 2 C1_0 C -1.5556039123 0.5181987251 0.7948779064 C4 -0.1639421000 3 C10_0 C -1.5953728711 0.4160405546 0.6566751376 C3 -0.1193350000 2 C2_0 C -2.0483900969 0.3026085604 0.7924696732 C3 0.4659746000 2 H0_0 H -1.9249061633 0.3080447356 0.6546459091 H 0.3325750000 0 C0_0 C -1.6832478247 0.3203429633 0.5477395040 C2 0.5043514000 1 H1_0 H -1.5653934720 0.4286843765 0.8534934551 H 0.0677642000 0 H2_0 H -1.5864769549 0.6584559542 0.8230432503 H 0.0677642000 0 H3_0 H -1.4551324217 0.5261398166 0.7418483092 H 0.0677642000 0 H8_0 H -1.4990375246 0.4433601146 0.6016748955 H 0.1201610000 0 C3_0 C -2.1544018544 0.3312282667 0.7739751149 C3 -0.3694294000 2 C7_0 C -2.0763124824 0.2739741130 0.8874907881 C3 -0.1393062000 2 N2_0 N -1.6717508887 0.2942414888 0.4718330536 N -0.4826460000 1 N1_0 N -2.1395950156 0.3521978246 0.6800430339 N 0.6580224000 2 C4_0 C -2.2790571656 0.3424324171 0.8485073758 C3 -0.0094750000 2 C6_0 C -2.2001408128 0.2818710443 0.9597979094 C3 -0.1201610000 2 H7_0 H -2.0004575286 0.2383635870 0.9049157535 H 0.1201610000 0 O0_0 O -2.0306196550 0.3296910295 0.6100134260 O1 -0.3770620000 2 O1_0 O -2.2346390760 0.3901906695 0.6692612608 O1 -0.3770620000 2 C5_0 C -2.3021959586 0.3204854056 0.9408828665 C3 -0.1201610000 2 H4_0 H -2.3558669180 0.3665951912 0.8307341978 H 0.1201610000 0 H6_0 H -2.2169090836 0.2525947815 1.0315513893 H 0.1201610000 0 H5_0 H -2.3991810212 0.3296329626 0.9980528514 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2447 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I -4' _symmetry_Int_Tables_number 82 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 y,-x,-z 4 -y,x,-z 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,-y+1/2,z+1/2 7 y+1/2,-x+1/2,-z+1/2 8 -y+1/2,x+1/2,-z+1/2 _cell_length_a 16.4163699960 _cell_length_b 16.4163699960 _cell_length_c 9.7111936689 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1362382612 0.2069209618 -0.1326204081 S2 -0.0456008000 3 C8_0 C 0.1736209590 0.1840955395 -0.2947628272 C3 0.4517458000 2 C11_0 C 0.1556736765 0.1091184964 -0.0704903766 C3 0.0995224000 2 N0_0 N 0.1707046168 0.2329431137 -0.4091294989 N -0.5066723000 2 C9_0 C 0.2015646568 0.1033988277 -0.2982186688 C3 -0.4854364000 2 C1_0 C 0.1343611483 0.0873612002 0.0743212337 C4 -0.1639421000 3 C10_0 C 0.1904634893 0.0617391895 -0.1703470290 C3 -0.1193350000 2 C2_0 C 0.1540522742 0.3144186020 -0.4217050009 C3 0.4659746000 2 H0_0 H 0.1724234433 0.2044597595 -0.5041912705 H 0.3325750000 0 C0_0 C 0.2364424795 0.0693224847 -0.4177008943 C2 0.5043514000 1 H1_0 H 0.0697285407 0.0701495284 0.0838486496 H 0.0677642000 0 H2_0 H 0.1451252926 0.1379363011 0.1459331774 H 0.0677642000 0 H3_0 H 0.1711673886 0.0353502825 0.1084028110 H 0.0677642000 0 H8_0 H 0.2103100201 -0.0007529582 -0.1540445468 H 0.1201610000 0 C3_0 C 0.1301868070 0.3481792311 -0.5516404578 C3 -0.3694294000 2 C7_0 C 0.1596556535 0.3687339975 -0.3095931683 C3 -0.1393062000 2 N2_0 N 0.2651681002 0.0426996151 -0.5185811944 N -0.4826460000 1 N1_0 N 0.1247517798 0.2999282747 -0.6738012104 N 0.6580224000 2 C4_0 C 0.1101646813 0.4310908495 -0.5636812219 C3 -0.0094750000 2 C6_0 C 0.1403954612 0.4504154093 -0.3239108453 C3 -0.1201610000 2 H7_0 H 0.1827832255 0.3470991591 -0.2111061664 H 0.1201610000 0 O0_0 O 0.0947197645 0.3294803138 -0.7805358271 O1 -0.3770620000 2 O1_0 O 0.1506893357 0.2269707654 -0.6715045360 O1 -0.3770620000 2 C5_0 C 0.1144168549 0.4821673931 -0.4509372309 C3 -0.1201610000 2 H4_0 H 0.0931655926 0.4539531945 -0.6647171262 H 0.1201610000 0 H6_0 H 0.1475207819 0.4898587526 -0.2345636516 H 0.1201610000 0 H5_0 H 0.0997088318 0.5465123303 -0.4621239532 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2448 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.1681779993 _cell_length_b 7.1221383886 _cell_length_c 17.4276371344 _cell_angle_alpha 90.0000000000 _cell_angle_beta 53.5203916605 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7176161402 1.0256675412 -0.5141035926 S2 -0.0456008000 3 C8_0 C 0.6957392083 0.9493538665 -0.5871134889 C3 0.4517458000 2 C11_0 C 0.6322928548 1.0730194907 -0.4196752604 C3 0.0995224000 2 N0_0 N 0.7405185177 0.9058011560 -0.6824199245 N -0.5066723000 2 C9_0 C 0.6242296093 0.9558862983 -0.5378299659 C3 -0.4854364000 2 C1_0 C 0.6147645292 1.1549755183 -0.3292190767 C4 -0.1639421000 3 C10_0 C 0.5890810558 1.0281282042 -0.4431489907 C3 -0.1193350000 2 C2_0 C 0.8105865297 0.8824540188 -0.7386867829 C3 0.4659746000 2 H0_0 H 0.7218763071 0.9123160771 -0.7225519845 H 0.3325750000 0 C0_0 C 0.5914791437 0.8970306436 -0.5787174368 C2 0.5043514000 1 H1_0 H 0.6301955610 1.0641889698 -0.2941675477 H 0.0677642000 0 H2_0 H 0.5590170536 1.1768189794 -0.2793299675 H 0.0677642000 0 H3_0 H 0.6398327576 1.2914479168 -0.3410284890 H 0.0677642000 0 H8_0 H 0.5336732492 1.0506407171 -0.3964397165 H 0.1201610000 0 C3_0 C 0.8507216376 0.8973503473 -0.8404268247 C3 -0.3694294000 2 C7_0 C 0.8466110200 0.8442701870 -0.6997789789 C3 -0.1393062000 2 N2_0 N 0.5644832620 0.8451617932 -0.6126902559 N -0.4826460000 1 N1_0 N 0.8203794155 0.9393727038 -0.8887570483 N 0.6580224000 2 C4_0 C 0.9225936651 0.8781824793 -0.8975378366 C3 -0.0094750000 2 C6_0 C 0.9176127936 0.8274709998 -0.7574397271 C3 -0.1201610000 2 H7_0 H 0.8179301981 0.8219005604 -0.6232684123 H 0.1201610000 0 O0_0 O 0.7553508769 0.9325382874 -0.8418129708 O1 -0.3770620000 2 O1_0 O 0.8580378840 0.9822601962 -0.9747913583 O1 -0.3770620000 2 C5_0 C 0.9563439082 0.8454696991 -0.8568669916 C3 -0.1201610000 2 H4_0 H 0.9505986026 0.8882770333 -0.9744959001 H 0.1201610000 0 H6_0 H 0.9428060988 0.7964689351 -0.7237470744 H 0.1201610000 0 H5_0 H 1.0121686787 0.8324756931 -0.9018942620 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2449 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 9.7357571238 _cell_length_b 8.2510614309 _cell_length_c 7.6966012405 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.4461996876 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7138972445 0.1624370770 0.8875053855 S2 -0.0456008000 3 C8_0 C -0.7524320620 0.3632367083 0.9292016725 C3 0.4517458000 2 C11_0 C -0.5587926176 0.2092891809 0.7748995005 C3 0.0995224000 2 N0_0 N -0.8659075223 0.4246093767 1.0213850182 N -0.5066723000 2 C9_0 C -0.6483328141 0.4634206599 0.8537912657 C3 -0.4854364000 2 C1_0 C -0.4700089760 0.0796310232 0.6929862661 C4 -0.1639421000 3 C10_0 C -0.5387390397 0.3734422810 0.7683303064 C3 -0.1193350000 2 C2_0 C -0.9729375162 0.3515274628 1.1150276876 C3 0.4659746000 2 H0_0 H -0.8724119616 0.5499435084 1.0311771736 H 0.3325750000 0 C0_0 C -0.6557546804 0.6336915140 0.8596797236 C2 0.5043514000 1 H1_0 H -0.3622110880 0.1192304734 0.6860130639 H 0.0677642000 0 H2_0 H -0.5006896635 0.0541991324 0.5605430626 H 0.0677642000 0 H3_0 H -0.4793525347 -0.0347438633 0.7649803626 H 0.0677642000 0 H8_0 H -0.4487174670 0.4296883435 0.7027500900 H 0.1201610000 0 C3_0 C -1.0789472420 0.4487993554 1.2012115056 C3 -0.3694294000 2 C7_0 C -0.9862704704 0.1815442539 1.1328139265 C3 -0.1393062000 2 N2_0 N -0.6655778690 0.7751822968 0.8629564593 N -0.4826460000 1 N1_0 N -1.0771913823 0.6224140716 1.1976377826 N 0.6580224000 2 C4_0 C -1.1900390675 0.3757752995 1.2973425848 C3 -0.0094750000 2 C6_0 C -1.0957183830 0.1124224235 1.2290098531 C3 -0.1201610000 2 H7_0 H -0.9083018735 0.1017785625 1.0724430219 H 0.1201610000 0 O0_0 O -0.9761000880 0.6959100335 1.1214704601 O1 -0.3770620000 2 O1_0 O -1.1754161860 0.6989204952 1.2706386049 O1 -0.3770620000 2 C5_0 C -1.1988409649 0.2094614476 1.3120156002 C3 -0.1201610000 2 H4_0 H -1.2665186077 0.4553589870 1.3614531966 H 0.1201610000 0 H6_0 H -1.1008332311 -0.0192819479 1.2400913802 H 0.1201610000 0 H5_0 H -1.2840417291 0.1543530165 1.3887331567 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2450 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.5566539429 _cell_length_b 8.9049496474 _cell_length_c 22.3332647968 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.3867039866 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2656806767 0.6466471370 -0.0790129807 S2 -0.0456008000 3 C8_0 C 0.1844863799 0.5385084406 -0.0530649655 C3 0.4517458000 2 C11_0 C 0.1596505238 0.6985210507 -0.1508695029 C3 0.0995224000 2 N0_0 N 0.2160163044 0.4530422526 0.0024630629 N -0.5066723000 2 C9_0 C 0.0775402877 0.5457197278 -0.0987240376 C3 -0.4854364000 2 C1_0 C 0.1789062189 0.7975897985 -0.1991185066 C4 -0.1639421000 3 C10_0 C 0.0653854452 0.6366171849 -0.1538724252 C3 -0.1193350000 2 C2_0 C 0.3126953967 0.4391172154 0.0544811650 C3 0.4659746000 2 H0_0 H 0.1568880288 0.3894878325 0.0087072863 H 0.3325750000 0 C0_0 C -0.0077799880 0.4711170188 -0.0905277980 C2 0.5043514000 1 H1_0 H 0.2408226499 0.8820452703 -0.1747542332 H 0.0677642000 0 H2_0 H 0.1043694383 0.8560583396 -0.2292392826 H 0.0677642000 0 H3_0 H 0.2061647539 0.7338866275 -0.2319976776 H 0.0677642000 0 H8_0 H -0.0121058569 0.6558741530 -0.1936872001 H 0.1201610000 0 C3_0 C 0.3221652069 0.3442797517 0.1084923703 C3 -0.3694294000 2 C7_0 C 0.4068075304 0.5158541553 0.0591986633 C3 -0.1393062000 2 N2_0 N -0.0788443748 0.4086818808 -0.0839398161 N -0.4826460000 1 N1_0 N 0.2330429508 0.2631715031 0.1117328647 N 0.6580224000 2 C4_0 C 0.4212957187 0.3263089762 0.1617046933 C3 -0.0094750000 2 C6_0 C 0.5032401577 0.4981012057 0.1123747682 C3 -0.1201610000 2 H7_0 H 0.4047296095 0.5923373195 0.0207937696 H 0.1201610000 0 O0_0 O 0.1454607931 0.2570969082 0.0618459144 O1 -0.3770620000 2 O1_0 O 0.2436753730 0.1988045052 0.1636583495 O1 -0.3770620000 2 C5_0 C 0.5117035057 0.4012862614 0.1639046883 C3 -0.1201610000 2 H4_0 H 0.4233310744 0.2496441207 0.2000744156 H 0.1201610000 0 H6_0 H 0.5730541808 0.5611270510 0.1138689272 H 0.1201610000 0 H5_0 H 0.5886535980 0.3847455224 0.2047492544 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2451 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.4610353279 _cell_length_b 23.3305672496 _cell_length_c 10.5007978272 _cell_angle_alpha 90.0000000000 _cell_angle_beta 117.8121938630 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1463764776 0.8624086890 0.9880672206 S2 -0.0456008000 3 C8_0 C 0.2959292082 0.8507093336 1.1713198338 C3 0.4517458000 2 C11_0 C -0.1385518779 0.8198004170 0.9528381204 C3 0.0995224000 2 N0_0 N 0.5412931424 0.8720953263 1.2768277387 N -0.5066723000 2 C9_0 C 0.1265718405 0.8140851348 1.2023165368 C3 -0.4854364000 2 C1_0 C -0.3548462916 0.8104536320 0.8012654633 C4 -0.1639421000 3 C10_0 C -0.1186397066 0.7970781153 1.0775339893 C3 -0.1193350000 2 C2_0 C 0.7262117669 0.9105853515 1.2725807736 C3 0.4659746000 2 H0_0 H 0.5988638154 0.8593360119 1.3817142849 H 0.3325750000 0 C0_0 C 0.2004092125 0.7975042626 1.3445887763 C2 0.5043514000 1 H1_0 H -0.3704469486 0.7647691530 0.7732445229 H 0.0677642000 0 H2_0 H -0.3099423184 0.8338244788 0.7240740710 H 0.0677642000 0 H3_0 H -0.5595242718 0.8243567876 0.7850521865 H 0.0677642000 0 H8_0 H -0.2729105099 0.7682108204 1.0800879181 H 0.1201610000 0 C3_0 C 0.9694349471 0.9262289218 1.4019732548 C3 -0.3694294000 2 C7_0 C 0.6928571829 0.9366173486 1.1437188856 C3 -0.1393062000 2 N2_0 N 0.2710295696 0.7850530242 1.4648211761 N -0.4826460000 1 N1_0 N 1.0266309691 0.9052343430 1.5417626701 N 0.6580224000 2 C4_0 C 1.1645332132 0.9642331064 1.3974778915 C3 -0.0094750000 2 C6_0 C 0.8858624717 0.9747274207 1.1428528055 C3 -0.1201610000 2 H7_0 H 0.5135623700 0.9262418860 1.0421275931 H 0.1201610000 0 O0_0 O 0.8525222796 0.8724015529 1.5526994229 O1 -0.3770620000 2 O1_0 O 1.2423508611 0.9204485448 1.6493154241 O1 -0.3770620000 2 C5_0 C 1.1258403797 0.9888545544 1.2698712968 C3 -0.1201610000 2 H4_0 H 1.3445351726 0.9736188347 1.4994756707 H 0.1201610000 0 H6_0 H 0.8477088426 0.9940070962 1.0407404424 H 0.1201610000 0 H5_0 H 1.2769061575 1.0189967433 1.2682566396 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2452 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 11.8885894309 _cell_length_b 4.0962658483 _cell_length_c 14.8945364547 _cell_angle_alpha 90.0000000000 _cell_angle_beta 55.2886701608 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0112505535 0.8039475782 0.8909139023 S2 -0.0456008000 3 C8_0 C -0.9687045550 1.0068143344 0.9693897503 C3 0.4517458000 2 C11_0 C -1.1833893780 0.7838205906 0.9976544059 C3 0.0995224000 2 N0_0 N -0.8349470239 1.1061881647 0.9216281630 N -0.5066723000 2 C9_0 C -1.0849427443 1.0597600170 1.0747565029 C3 -0.4854364000 2 C1_0 C -1.2865611755 0.6311813079 0.9838522682 C4 -0.1639421000 3 C10_0 C -1.2056881374 0.9276917130 1.0895443426 C3 -0.1193350000 2 C2_0 C -0.7594028891 1.0936072150 0.9647202227 C3 0.4659746000 2 H0_0 H -0.7810015941 1.2071051857 0.8446397188 H 0.3325750000 0 C0_0 C -1.0857166013 1.2448475585 1.1549868867 C2 0.5043514000 1 H1_0 H -1.3808003948 0.5840274545 1.0645926025 H 0.0677642000 0 H2_0 H -1.2493447544 0.4003811254 0.9387284684 H 0.0677642000 0 H3_0 H -1.3109418293 0.7908082037 0.9376504691 H 0.0677642000 0 H8_0 H -1.3060488098 0.9468935964 1.1660483760 H 0.1201610000 0 C3_0 C -0.6284305298 1.2489743711 0.9111806293 C3 -0.3694294000 2 C7_0 C -0.8056068159 0.9232237278 1.0624027288 C3 -0.1393062000 2 N2_0 N -1.0853792351 1.4045256694 1.2200030952 N -0.4826460000 1 N1_0 N -0.5701959683 1.4267615310 0.8113885057 N 0.6580224000 2 C4_0 C -0.5521759256 1.2383686704 0.9566455749 C3 -0.0094750000 2 C6_0 C -0.7285642209 0.9143756743 1.1050505523 C3 -0.1201610000 2 H7_0 H -0.9024157343 0.7922998226 1.1036988519 H 0.1201610000 0 O0_0 O -0.4621577438 1.5832437324 0.7738051867 O1 -0.3770620000 2 O1_0 O -0.6296363957 1.4235410908 0.7624937904 O1 -0.3770620000 2 C5_0 C -0.6017595958 1.0756018899 1.0534946112 C3 -0.1201610000 2 H4_0 H -0.4541225301 1.3638286592 0.9129862325 H 0.1201610000 0 H6_0 H -0.7665418571 0.7724943022 1.1789322592 H 0.1201610000 0 H5_0 H -0.5438844365 1.0713877581 1.0895744199 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2453 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.1394285740 _cell_length_b 9.2019575753 _cell_length_c 13.3849927298 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.6984171572 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4602216143 0.2340905374 0.3686020965 S2 -0.0456008000 3 C8_0 C -0.4996019869 0.0516229140 0.3730371064 C3 0.4517458000 2 C11_0 C -0.6241217900 0.2865935100 0.4351950932 C3 0.0995224000 2 N0_0 N -0.4139834115 -0.0626752604 0.3337505283 N -0.5066723000 2 C9_0 C -0.6367250955 0.0333038955 0.4260830689 C3 -0.4854364000 2 C1_0 C -0.6598086870 0.4430647544 0.4561893304 C4 -0.1639421000 3 C10_0 C -0.7052494000 0.1678811081 0.4605192215 C3 -0.1193350000 2 C2_0 C -0.2799130955 -0.0686791416 0.2751124152 C3 0.4659746000 2 H0_0 H -0.4544784951 -0.1661765161 0.3493999924 H 0.3325750000 0 C0_0 C -0.6994634749 -0.1031066257 0.4425609741 C2 0.5043514000 1 H1_0 H -0.6416588994 0.4857474463 0.5254618620 H 0.0677642000 0 H2_0 H -0.7645184885 0.4572793566 0.4747981369 H 0.0677642000 0 H3_0 H -0.6032018640 0.5113522392 0.3853352205 H 0.0677642000 0 H8_0 H -0.8121459866 0.1749224058 0.5013541240 H 0.1201610000 0 C3_0 C -0.2143882583 -0.2067223882 0.2468682510 C3 -0.3694294000 2 C7_0 C -0.1998590478 0.0561418493 0.2379343673 C3 -0.1393062000 2 N2_0 N -0.7518152366 -0.2164444995 0.4571497368 N -0.4826460000 1 N1_0 N -0.2830528298 -0.3424760366 0.2782014479 N 0.6580224000 2 C4_0 C -0.0776731136 -0.2150648993 0.1847189974 C3 -0.0094750000 2 C6_0 C -0.0653556078 0.0451048616 0.1768287691 C3 -0.1201610000 2 H7_0 H -0.2439033389 0.1637576926 0.2539063615 H 0.1201610000 0 O0_0 O -0.4077113225 -0.3419687044 0.3286961765 O1 -0.3770620000 2 O1_0 O -0.2198592049 -0.4583717018 0.2559107764 O1 -0.3770620000 2 C5_0 C -0.0026008267 -0.0906608895 0.1497652437 C3 -0.1201610000 2 H4_0 H -0.0331825530 -0.3223163477 0.1642067550 H 0.1201610000 0 H6_0 H -0.0085400543 0.1448502427 0.1487123241 H 0.1201610000 0 H5_0 H 0.1028399342 -0.1002659878 0.1010720266 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2454 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 34.6231478651 _cell_length_b 8.3735816939 _cell_length_c 8.4367369192 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.5033770479 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0845987195 0.2031803594 -0.8044272139 S2 -0.0456008000 3 C8_0 C -0.1050859200 0.3816967364 -0.7458284611 C3 0.4517458000 2 C11_0 C -0.0497609436 0.2977867518 -0.9181060931 C3 0.0995224000 2 N0_0 N -0.1361118199 0.4011275719 -0.6489422792 N -0.5066723000 2 C9_0 C -0.0849200564 0.5106515227 -0.8126375504 C3 -0.4854364000 2 C1_0 C -0.0214845391 0.2006280222 -1.0094172527 C4 -0.1639421000 3 C10_0 C -0.0537946166 0.4599670531 -0.9108902331 C3 -0.1193350000 2 C2_0 C -0.1594656881 0.2933399918 -0.5729494796 C3 0.4659746000 2 H0_0 H -0.1439937691 0.5175402006 -0.6211045659 H 0.3325750000 0 C0_0 C -0.0943848932 0.6710937448 -0.7813083897 C2 0.5043514000 1 H1_0 H -0.0083900861 0.2743878713 -1.1021037449 H 0.0677642000 0 H2_0 H -0.0356890256 0.0991142179 -1.0683408617 H 0.0677642000 0 H3_0 H 0.0019697640 0.1539617256 -0.9336054395 H 0.0677642000 0 H8_0 H -0.0358513199 0.5428072379 -0.9767845171 H 0.1201610000 0 C3_0 C -0.1883980989 0.3495504269 -0.4656066193 C3 -0.3694294000 2 C7_0 C -0.1562592210 0.1267915618 -0.5923634676 C3 -0.1393062000 2 N2_0 N -0.1022778641 0.8039485168 -0.7522158743 N -0.4826460000 1 N1_0 N -0.1953900746 0.5161092390 -0.4385744045 N 0.6580224000 2 C4_0 C -0.2114576169 0.2412993476 -0.3812025253 C3 -0.0094750000 2 C6_0 C -0.1795887868 0.0222678829 -0.5094526266 C3 -0.1201610000 2 H7_0 H -0.1354398450 0.0756783201 -0.6737455207 H 0.1201610000 0 O0_0 O -0.1759574409 0.6191206815 -0.5147942753 O1 -0.3770620000 2 O1_0 O -0.2202362948 0.5579935149 -0.3412619456 O1 -0.3770620000 2 C5_0 C -0.2071915878 0.0787692732 -0.4024075702 C3 -0.1201610000 2 H4_0 H -0.2327486073 0.2886338503 -0.2998245787 H 0.1201610000 0 H6_0 H -0.1762775500 -0.1057496951 -0.5280450913 H 0.1201610000 0 H5_0 H -0.2252541962 -0.0037915590 -0.3366827698 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2455 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.3453142698 _cell_length_b 23.6827128910 _cell_length_c 14.3276566561 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.1363752558 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2463190300 -0.3567535645 0.7385872145 S2 -0.0456008000 3 C8_0 C -1.1509141987 -0.3480095769 0.6245140835 C3 0.4517458000 2 C11_0 C -1.2330907772 -0.4298017688 0.7326856844 C3 0.0995224000 2 N0_0 N -1.1077034382 -0.2972647890 0.5817716028 N -0.5066723000 2 C9_0 C -1.1118081306 -0.4009609120 0.5827886833 C3 -0.4854364000 2 C1_0 C -1.2943851861 -0.4643139846 0.8175246801 C4 -0.1639421000 3 C10_0 C -1.1598536723 -0.4469009036 0.6455384519 C3 -0.1193350000 2 C2_0 C -1.1294244402 -0.2429644341 0.6152783845 C3 0.4659746000 2 H0_0 H -1.0305942405 -0.2984209431 0.5171900073 H 0.3325750000 0 C0_0 C -1.0222010955 -0.4079354640 0.4917317867 C2 0.5043514000 1 H1_0 H -1.2151777232 -0.5036384547 0.8164575494 H 0.0677642000 0 H2_0 H -1.4408745552 -0.4749753955 0.8213973185 H 0.0677642000 0 H3_0 H -1.2731318573 -0.4416383183 0.8823377701 H 0.0677642000 0 H8_0 H -1.1356491958 -0.4910254518 0.6264166423 H 0.1201610000 0 C3_0 C -1.0407948722 -0.1966267311 0.5647283668 C3 -0.3694294000 2 C7_0 C -1.2368520218 -0.2293814895 0.6998230407 C3 -0.1393062000 2 N2_0 N -0.9459905192 -0.4142058975 0.4164747356 N -0.4826460000 1 N1_0 N -0.9246731719 -0.2039918693 0.4791492467 N 0.6580224000 2 C4_0 C -1.0608037749 -0.1410084460 0.5987025701 C3 -0.0094750000 2 C6_0 C -1.2552386407 -0.1744232644 0.7320391577 C3 -0.1201610000 2 H7_0 H -1.3106072298 -0.2621460488 0.7410262303 H 0.1201610000 0 O0_0 O -0.8334922767 -0.1631072326 0.4454832590 O1 -0.3770620000 2 O1_0 O -0.9162820370 -0.2519689072 0.4391768741 O1 -0.3770620000 2 C5_0 C -1.1674899169 -0.1297050316 0.6814749968 C3 -0.1201610000 2 H4_0 H -0.9881490654 -0.1078014456 0.5577988594 H 0.1201610000 0 H6_0 H -1.3393511969 -0.1659058540 0.7976430729 H 0.1201610000 0 H5_0 H -1.1832231248 -0.0867687067 0.7078769595 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2456 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.8181664607 _cell_length_b 8.3616429416 _cell_length_c 20.7291631617 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.5746142135 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2411184010 0.6916716024 -0.0953877595 S2 -0.0456008000 3 C8_0 C -0.3096934325 0.8608872999 -0.1049610486 C3 0.4517458000 2 C11_0 C -0.1441125004 0.7932802982 -0.0506262876 C3 0.0995224000 2 N0_0 N -0.4016685190 0.8735396469 -0.1368165134 N -0.5066723000 2 C9_0 C -0.2570705362 0.9928463093 -0.0755730794 C3 -0.4854364000 2 C1_0 C -0.0554950373 0.7052076935 -0.0243488279 C4 -0.1639421000 3 C10_0 C -0.1635038613 0.9517406198 -0.0445455764 C3 -0.1193350000 2 C2_0 C -0.4703182788 0.7610645731 -0.1555223312 C3 0.4659746000 2 H0_0 H -0.4280443868 0.9884189756 -0.1457523526 H 0.3325750000 0 C0_0 C -0.2963158121 1.1467443608 -0.0773827606 C2 0.5043514000 1 H1_0 H -0.0189378814 0.6791454046 -0.0635765800 H 0.0677642000 0 H2_0 H -0.0676391255 0.5911441923 -0.0014329838 H 0.0677642000 0 H3_0 H -0.0092978900 0.7776702988 0.0137137569 H 0.0677642000 0 H8_0 H -0.1141673702 1.0375411429 -0.0168580460 H 0.1201610000 0 C3_0 C -0.5634857613 0.8094665225 -0.1864480194 C3 -0.3694294000 2 C7_0 C -0.4543030712 0.5953277428 -0.1462567775 C3 -0.1393062000 2 N2_0 N -0.3324663108 1.2720709353 -0.0805440629 N -0.4826460000 1 N1_0 N -0.5889031627 0.9737814892 -0.1996321326 N 0.6580224000 2 C4_0 C -0.6343757475 0.6952563500 -0.2064404833 C3 -0.0094750000 2 C6_0 C -0.5248771078 0.4852156258 -0.1668698197 C3 -0.1201610000 2 H7_0 H -0.3857736072 0.5501270088 -0.1223895244 H 0.1201610000 0 O0_0 O -0.5289349304 1.0820760562 -0.1786859161 O1 -0.3770620000 2 O1_0 O -0.6686624505 1.0082286123 -0.2314334170 O1 -0.3770620000 2 C5_0 C -0.6155315407 0.5341796070 -0.1971663081 C3 -0.1201610000 2 H4_0 H -0.7039650402 0.7370236376 -0.2294242981 H 0.1201610000 0 H6_0 H -0.5089948194 0.3584183018 -0.1597462935 H 0.1201610000 0 H5_0 H -0.6705973866 0.4468368844 -0.2132463915 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2457 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 12.8821562311 _cell_length_b 11.9425530113 _cell_length_c 15.5218968064 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9448006459 0.6454234852 0.6205392179 S2 -0.0456008000 3 C8_0 C -1.0367706893 0.5433519472 0.6013911742 C3 0.4517458000 2 C11_0 C -1.0221002118 0.7514012569 0.5784006213 C3 0.0995224000 2 N0_0 N -1.0290945862 0.4308722029 0.6181385794 N -0.5066723000 2 C9_0 C -1.1242255786 0.5912396903 0.5616175984 C3 -0.4854364000 2 C1_0 C -0.9853410771 0.8696011688 0.5792427839 C4 -0.1639421000 3 C10_0 C -1.1147251378 0.7093204154 0.5497423839 C3 -0.1193350000 2 C2_0 C -0.9533333179 0.3670016693 0.6559219958 C3 0.4659746000 2 H0_0 H -1.0900863693 0.3808931030 0.5969664606 H 0.3325750000 0 C0_0 C -1.2081962893 0.5256378134 0.5325773221 C2 0.5043514000 1 H1_0 H -0.9103195559 0.8801287832 0.5465835185 H 0.0677642000 0 H2_0 H -0.9768745435 0.9015819868 0.6453956712 H 0.0677642000 0 H3_0 H -1.0433352672 0.9222630455 0.5472195747 H 0.0677642000 0 H8_0 H -1.1751777394 0.7615751544 0.5218930126 H 0.1201610000 0 C3_0 C -0.9683518872 0.2485761588 0.6657047567 C3 -0.3694294000 2 C7_0 C -0.8590502409 0.4112741733 0.6877382968 C3 -0.1393062000 2 N2_0 N -1.2745665904 0.4678843269 0.5063732510 N -0.4826460000 1 N1_0 N -1.0629530464 0.1937631183 0.6419476319 N 0.6580224000 2 C4_0 C -0.8909637535 0.1809109063 0.7026190305 C3 -0.0094750000 2 C6_0 C -0.7850422223 0.3432594561 0.7256055449 C3 -0.1201610000 2 H7_0 H -0.8441526845 0.5005804786 0.6832751265 H 0.1201610000 0 O0_0 O -1.0773821502 0.0944708095 0.6636082182 O1 -0.3770620000 2 O1_0 O -1.1318511535 0.2481648277 0.6007877360 O1 -0.3770620000 2 C5_0 C -0.7997830141 0.2270359266 0.7327180414 C3 -0.1201610000 2 H4_0 H -0.9062109963 0.0915855523 0.7069439457 H 0.1201610000 0 H6_0 H -0.7142441499 0.3814523699 0.7505012199 H 0.1201610000 0 H5_0 H -0.7415190311 0.1742162387 0.7631110458 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2458 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I b a m' _symmetry_Int_Tables_number 72 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x,y,-z 7 x+1/2,-y+1/2,z 8 -x+1/2,y+1/2,z 9 x+1/2,y+1/2,z+1/2 10 -x+1/2,-y+1/2,z+1/2 11 -x,y,-z+1/2 12 x,-y,-z+1/2 13 -x+1/2,-y+1/2,-z+1/2 14 x+1/2,y+1/2,-z+1/2 15 x,-y,z+1/2 16 -x,y,z+1/2 _cell_length_a 16.3362007157 _cell_length_b 21.9627286702 _cell_length_c 6.7811867620 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6798739154 -0.1574431941 0.5000000000 S2 -0.0456008000 3 C8_0 C -0.5754985979 -0.1695386172 0.5000000000 C3 0.4517458000 2 C11_0 C -0.6684126706 -0.0787552907 0.5000000000 C3 0.0995224000 2 N0_0 N -0.5350853266 -0.2243008891 0.5000000000 N -0.5066723000 2 C9_0 C -0.5334043925 -0.1137642770 0.5000000000 C3 -0.4854364000 2 C1_0 C -0.7403234857 -0.0370763245 0.5000000000 C4 -0.1639421000 3 C10_0 C -0.5875222649 -0.0628316329 0.5000000000 C3 -0.1193350000 2 C2_0 C -0.5618890312 -0.2833105545 0.5000000000 C3 0.4659746000 2 H0_0 H -0.4714720749 -0.2225376863 0.5000000000 H 0.3325750000 0 C0_0 C -0.4473492385 -0.1098671286 0.5000000000 C2 0.5043514000 1 H1_0 H -0.7180737258 0.0100816913 0.5000000000 H 0.0677642000 0 H2_0 H -0.7792055479 -0.0442870418 0.6301233070 H 0.0677642000 0 H8_0 H -0.5674880703 -0.0156569610 0.5000000000 H 0.1201610000 0 C3_0 C -0.5033473019 -0.3320793842 0.5000000000 C3 -0.3694294000 2 C7_0 C -0.6456129026 -0.2999614977 0.5000000000 C3 -0.1393062000 2 N2_0 N -0.3757453940 -0.1068335301 0.5000000000 N -0.4826460000 1 N1_0 N -0.4166214274 -0.3219024122 0.5000000000 N 0.6580224000 2 C4_0 C -0.5292429337 -0.3931554688 0.5000000000 C3 -0.0094750000 2 C6_0 C -0.6697829911 -0.3603153384 0.5000000000 C3 -0.1201610000 2 H7_0 H -0.6927486745 -0.2650042334 0.5000000000 H 0.1201610000 0 O0_0 O -0.3696359004 -0.3665815845 0.5000000000 O1 -0.3770620000 2 O1_0 O -0.3891411751 -0.2678037834 0.5000000000 O1 -0.3770620000 2 C5_0 C -0.6114335406 -0.4074960165 0.5000000000 C3 -0.1201610000 2 H4_0 H -0.4820145690 -0.4280398902 0.5000000000 H 0.1201610000 0 H6_0 H -0.7350941352 -0.3708002890 0.5000000000 H 0.1201610000 0 H5_0 H -0.6308041266 -0.4549378234 0.5000000000 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2459 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1479136459 _cell_length_b 17.3281772651 _cell_length_c 10.5280133567 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.8819846316 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8511096222 0.5754619629 0.0964279046 S2 -0.0456008000 3 C8_0 C -1.0972761245 0.5888981942 0.1687979438 C3 0.4517458000 2 C11_0 C -0.8841228737 0.4788185674 0.1512779904 C3 0.0995224000 2 N0_0 N -1.1854241091 0.6536469353 0.1580829698 N -0.5066723000 2 C9_0 C -1.2005817074 0.5202531740 0.2351458079 C3 -0.4854364000 2 C1_0 C -0.7142710705 0.4306574394 0.1201952808 C4 -0.1639421000 3 C10_0 C -1.0770192317 0.4584459224 0.2231547123 C3 -0.1193350000 2 C2_0 C -1.1129357615 0.7256201254 0.1002447840 C3 0.4659746000 2 H0_0 H -1.3291149158 0.6479220857 0.1886026187 H 0.3325750000 0 C0_0 C -1.4036115980 0.5147311459 0.3000531170 C2 0.5043514000 1 H1_0 H -0.5975675068 0.4292774228 -0.0010557079 H 0.0677642000 0 H2_0 H -0.7640731449 0.3711651263 0.1566411955 H 0.0677642000 0 H3_0 H -0.6509954567 0.4516355841 0.1831779730 H 0.0677642000 0 H8_0 H -1.1320525782 0.4008995234 0.2670532485 H 0.1201610000 0 C3_0 C -1.2252229230 0.7787640095 0.0724258323 C3 -0.3694294000 2 C7_0 C -0.9281431360 0.7512763160 0.0652792125 C3 -0.1393062000 2 N2_0 N -1.5723974960 0.5125688932 0.3511514475 N -0.4826460000 1 N1_0 N -1.4151006823 0.7600853753 0.1023895776 N 0.6580224000 2 C4_0 C -1.1516548256 0.8524337282 0.0121462294 C3 -0.0094750000 2 C6_0 C -0.8578071113 0.8237588204 0.0040819233 C3 -0.1201610000 2 H7_0 H -0.8404216096 0.7149290499 0.0904728456 H 0.1201610000 0 O0_0 O -1.4963405050 0.6972149705 0.1690192599 O1 -0.3770620000 2 O1_0 O -1.4963805796 0.8058699747 0.0618538700 O1 -0.3770620000 2 C5_0 C -0.9689931700 0.8750380106 -0.0228451942 C3 -0.1201610000 2 H4_0 H -1.2441689293 0.8913053408 -0.0031991792 H 0.1201610000 0 H6_0 H -0.7148301385 0.8412302233 -0.0207995987 H 0.1201610000 0 H5_0 H -0.9119430098 0.9321944044 -0.0683386478 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2460 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3961810288 _cell_length_b 8.8968674469 _cell_length_c 10.0152150754 _cell_angle_alpha 98.8645090521 _cell_angle_beta 102.0764813880 _cell_angle_gamma 103.8148273369 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8114937015 0.1871293832 0.6115832783 S2 -0.0456008000 3 C8_0 C 0.6376540768 0.2830810609 0.6296435673 C3 0.4517458000 2 C11_0 C 0.7120644002 0.1167088760 0.4332444625 C3 0.0995224000 2 N0_0 N 0.6390845405 0.3831665049 0.7496403737 N -0.5066723000 2 C9_0 C 0.5079094661 0.2606122121 0.5001070165 C3 -0.4854364000 2 C1_0 C 0.7990785861 0.0147270390 0.3489891729 C4 -0.1639421000 3 C10_0 C 0.5534599675 0.1673723417 0.3891938973 C3 -0.1193350000 2 C2_0 C 0.7070778805 0.3759573748 0.8861215279 C3 0.4659746000 2 H0_0 H 0.6065760125 0.4882428616 0.7405541374 H 0.3325750000 0 C0_0 C 0.3460162024 0.3201050853 0.4839322161 C2 0.5043514000 1 H1_0 H 0.8160743462 -0.0882727737 0.3930541923 H 0.0677642000 0 H2_0 H 0.9420678958 0.0807493827 0.3426105284 H 0.0677642000 0 H3_0 H 0.7062725041 -0.0305085102 0.2424595911 H 0.0677642000 0 H8_0 H 0.4704665251 0.1412271248 0.2808894224 H 0.1201610000 0 C3_0 C 0.7427169796 0.5091858242 0.9980750728 C3 -0.3694294000 2 C7_0 C 0.7443933677 0.2374014354 0.9232791716 C3 -0.1393062000 2 N2_0 N 0.2094357819 0.3669434163 0.4714951736 N -0.4826460000 1 N1_0 N 0.7202092762 0.6595045440 0.9737395625 N 0.6580224000 2 C4_0 C 0.8100189589 0.4996457506 1.1377604674 C3 -0.0094750000 2 C6_0 C 0.8135893679 0.2312917938 1.0612722693 C3 -0.1201610000 2 H7_0 H 0.7164800741 0.1331383038 0.8409968553 H 0.1201610000 0 O0_0 O 0.6434030498 0.6698764383 0.8512836760 O1 -0.3770620000 2 O1_0 O 0.7788255282 0.7769194542 1.0732143334 O1 -0.3770620000 2 C5_0 C 0.8472425681 0.3628794626 1.1703781863 C3 -0.1201610000 2 H4_0 H 0.8323988105 0.6032069557 1.2192643621 H 0.1201610000 0 H6_0 H 0.8402620103 0.1213525902 1.0840409622 H 0.1201610000 0 H5_0 H 0.9020056836 0.3586390111 1.2790786028 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2461 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.0686436613 _cell_length_b 6.9980575646 _cell_length_c 22.7060528927 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.6671663792 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4163944632 0.1778112539 0.3733459672 S2 -0.0456008000 3 C8_0 C -0.2030874095 0.1105779285 0.3600581572 C3 0.4517458000 2 C11_0 C -0.4427228874 0.2159340166 0.4511321717 C3 0.0995224000 2 N0_0 N -0.0881547498 0.0715212545 0.3041999641 N -0.5066723000 2 C9_0 C -0.1563918728 0.1129931681 0.4151365074 C3 -0.4854364000 2 C1_0 C -0.6108832827 0.2872713666 0.4911151779 C4 -0.1639421000 3 C10_0 C -0.2942606407 0.1741179807 0.4663322869 C3 -0.1193350000 2 C2_0 C -0.1107398785 0.0667334385 0.2465470481 C3 0.4659746000 2 H0_0 H 0.0409714185 0.0628772533 0.3028201818 H 0.3325750000 0 C0_0 C 0.0109113569 0.0652354051 0.4176400750 C2 0.5043514000 1 H1_0 H -0.7197394560 0.2062366835 0.4836644357 H 0.0677642000 0 H2_0 H -0.6304462575 0.4387539972 0.4817746499 H 0.0677642000 0 H3_0 H -0.6128299665 0.2747233958 0.5394661014 H 0.0677642000 0 H8_0 H -0.2825434198 0.1798622779 0.5129195119 H 0.1201610000 0 C3_0 C 0.0350715153 0.0809761315 0.1934045395 C3 -0.3694294000 2 C7_0 C -0.2746292978 0.0504401294 0.2361909309 C3 -0.1393062000 2 N2_0 N 0.1512196848 0.0248584845 0.4184513311 N -0.4826460000 1 N1_0 N 0.2081453587 0.1045917286 0.1976954155 N 0.6580224000 2 C4_0 C 0.0139213683 0.0775515338 0.1340855925 C3 -0.0094750000 2 C6_0 C -0.2929928295 0.0487488665 0.1773531470 C3 -0.1201610000 2 H7_0 H -0.3894029717 0.0325280709 0.2747480057 H 0.1201610000 0 O0_0 O 0.2400203708 0.0706264671 0.2482517656 O1 -0.3770620000 2 O1_0 O 0.3235344856 0.1575358888 0.1514443970 O1 -0.3770620000 2 C5_0 C -0.1485580082 0.0611065514 0.1258050177 C3 -0.1201610000 2 H4_0 H 0.1292673734 0.0876641211 0.0954857053 H 0.1201610000 0 H6_0 H -0.4223700295 0.0381901186 0.1717090915 H 0.1201610000 0 H5_0 H -0.1639022598 0.0577433780 0.0796981401 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2462 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 22.7882460742 _cell_length_b 11.9056975523 _cell_length_c 4.4254288015 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6757457313 0.5974758161 0.0765640149 S2 -0.0456008000 3 C8_0 C -0.6374211815 0.6847072362 0.3166461442 C3 0.4517458000 2 C11_0 C -0.6197109432 0.4992668220 0.0626694844 C3 0.0995224000 2 N0_0 N -0.6646000125 0.7786034069 0.4352524891 N -0.5066723000 2 C9_0 C -0.5818373174 0.6404271467 0.3764579366 C3 -0.4854364000 2 C1_0 C -0.6274668915 0.3908622329 -0.1024189027 C4 -0.1639421000 3 C10_0 C -0.5724707132 0.5350567161 0.2288549108 C3 -0.1193350000 2 C2_0 C -0.6400212655 0.8821925711 0.4853040266 C3 0.4659746000 2 H0_0 H -0.7058633689 0.7709597243 0.5279494259 H 0.3325750000 0 C0_0 C -0.5414111575 0.6901005551 0.5772765035 C2 0.5043514000 1 H1_0 H -0.5847007852 0.3594730335 -0.1784438428 H 0.0677642000 0 H2_0 H -0.6564996157 0.3995325088 -0.2988151480 H 0.0677642000 0 H3_0 H -0.6470107072 0.3273224124 0.0479136485 H 0.0677642000 0 H8_0 H -0.5325155613 0.4860186099 0.2548043668 H 0.1201610000 0 C3_0 C -0.6668856972 0.9612461890 0.6852907737 C3 -0.3694294000 2 C7_0 C -0.5883621324 0.9163835489 0.3346062177 C3 -0.1393062000 2 N2_0 N -0.5078777695 0.7301361621 0.7464336692 N -0.4826460000 1 N1_0 N -0.7177567817 0.9337889777 0.8601053393 N 0.6580224000 2 C4_0 C -0.6433672024 1.0695954604 0.7219070761 C3 -0.0094750000 2 C6_0 C -0.5660344002 1.0233826408 0.3737184320 C3 -0.1201610000 2 H7_0 H -0.5672980870 0.8582531595 0.1783168266 H 0.1201610000 0 O0_0 O -0.7462920926 0.8450800577 0.8000249655 O1 -0.3770620000 2 O1_0 O -0.7330398016 0.9975991143 1.0690735749 O1 -0.3770620000 2 C5_0 C -0.5935216191 1.1012245030 0.5665244681 C3 -0.1201610000 2 H4_0 H -0.6655999246 1.1265127034 0.8763243442 H 0.1201610000 0 H6_0 H -0.5271414869 1.0490212034 0.2479763620 H 0.1201610000 0 H5_0 H -0.5752274850 1.1851348462 0.5898024649 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2463 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.5926533703 _cell_length_b 12.7986433920 _cell_length_c 15.0416059708 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.5718891577 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2998282826 0.5501830058 -0.5247021116 S2 -0.0456008000 3 C8_0 C -0.4200697178 0.5089673914 -0.4335408644 C3 0.4517458000 2 C11_0 C -0.2559910789 0.4233646535 -0.5615563972 C3 0.0995224000 2 N0_0 N -0.5017925541 0.5694656417 -0.3692639241 N -0.5066723000 2 C9_0 C -0.4248043720 0.3993840811 -0.4317895350 C3 -0.4854364000 2 C1_0 C -0.1472271034 0.4046301079 -0.6421743893 C4 -0.1639421000 3 C10_0 C -0.3316124629 0.3524084502 -0.5055699061 C3 -0.1193350000 2 C2_0 C -0.5219086683 0.6746534463 -0.3657890948 C3 0.4659746000 2 H0_0 H -0.5668065350 0.5295506911 -0.3178155311 H 0.3325750000 0 C0_0 C -0.5136429354 0.3451904618 -0.3626456014 C2 0.5043514000 1 H1_0 H -0.0838075698 0.4020876314 -0.6144894229 H 0.0677642000 0 H2_0 H -0.1247629489 0.4663675629 -0.6977345671 H 0.0677642000 0 H3_0 H -0.1453711939 0.3297706823 -0.6785146118 H 0.0677642000 0 H8_0 H -0.3225805290 0.2684565021 -0.5170759985 H 0.1201610000 0 C3_0 C -0.6167196236 0.7165395953 -0.2889461118 C3 -0.3694294000 2 C7_0 C -0.4538042459 0.7464289455 -0.4351585877 C3 -0.1393062000 2 N2_0 N -0.5888280233 0.3037485592 -0.3030661774 N -0.4826460000 1 N1_0 N -0.6904907904 0.6524199063 -0.2116172852 N 0.6580224000 2 C4_0 C -0.6430903636 0.8227903472 -0.2867052818 C3 -0.0094750000 2 C6_0 C -0.4812657176 0.8510179643 -0.4321172772 C3 -0.1201610000 2 H7_0 H -0.3798485440 0.7200904483 -0.4945303057 H 0.1201610000 0 O0_0 O -0.6882920756 0.5539576461 -0.2227958131 O1 -0.3770620000 2 O1_0 O -0.7547134006 0.6947086326 -0.1353870825 O1 -0.3770620000 2 C5_0 C -0.5770663188 0.8899946806 -0.3587775817 C3 -0.1201610000 2 H4_0 H -0.7187871887 0.8489124522 -0.2291682598 H 0.1201610000 0 H6_0 H -0.4266950863 0.9019948446 -0.4894144233 H 0.1201610000 0 H5_0 H -0.6008757692 0.9713475512 -0.3584481432 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2464 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 12.4498174888 _cell_length_b 13.4655871691 _cell_length_c 14.2653531421 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2509904006 0.1969688972 0.6214910527 S2 -0.0456008000 3 C8_0 C 0.3589605413 0.1163469045 0.6212749534 C3 0.4517458000 2 C11_0 C 0.1617479608 0.1061764150 0.5829020952 C3 0.0995224000 2 N0_0 N 0.4633426675 0.1380213143 0.6439908771 N -0.5066723000 2 C9_0 C 0.3260964375 0.0223344284 0.5901365715 C3 -0.4854364000 2 C1_0 C 0.0456801194 0.1305508445 0.5716760378 C4 -0.1639421000 3 C10_0 C 0.2140825146 0.0181859273 0.5685537321 C3 -0.1193350000 2 C2_0 C 0.5127066729 0.2271964256 0.6610785730 C3 0.4659746000 2 H0_0 H 0.5189916598 0.0821641188 0.6329218261 H 0.3325750000 0 C0_0 C 0.3985874158 -0.0569436079 0.5784164197 C2 0.5043514000 1 H1_0 H 0.0074229352 0.1485358031 0.6389788334 H 0.0677642000 0 H2_0 H 0.0032173867 0.0667097859 0.5418209465 H 0.0677642000 0 H3_0 H 0.0328020586 0.1952879415 0.5264517416 H 0.0677642000 0 H8_0 H 0.1751191267 -0.0484614605 0.5420414446 H 0.1201610000 0 C3_0 C 0.6272128184 0.2364935120 0.6538409808 C3 -0.3694294000 2 C7_0 C 0.4553145448 0.3140849795 0.6848174816 C3 -0.1393062000 2 N2_0 N 0.4606321822 -0.1215877904 0.5687310470 N -0.4826460000 1 N1_0 N 0.6962231258 0.1522662560 0.6412167356 N 0.6580224000 2 C4_0 C 0.6769799519 0.3300800307 0.6600693357 C3 -0.0094750000 2 C6_0 C 0.5064610798 0.4048759276 0.6938675063 C3 -0.1201610000 2 H7_0 H 0.3695967473 0.3094962442 0.6986789596 H 0.1201610000 0 O0_0 O 0.6559326452 0.0657473510 0.6417221221 O1 -0.3770620000 2 O1_0 O 0.7948619183 0.1652535101 0.6326232436 O1 -0.3770620000 2 C5_0 C 0.6173900447 0.4143705257 0.6785953384 C3 -0.1201610000 2 H4_0 H 0.7634866464 0.3338853950 0.6496110641 H 0.1201610000 0 H6_0 H 0.4585278208 0.4694326170 0.7132152891 H 0.1201610000 0 H5_0 H 0.6567576059 0.4864837375 0.6816585168 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2465 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.2619698944 _cell_length_b 8.4444005395 _cell_length_c 21.6509346873 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.7910011139 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1859747451 0.4533183559 -0.0424314839 S2 -0.0456008000 3 C8_0 C -0.0962782226 0.5984037040 -0.0645439148 C3 0.4517458000 2 C11_0 C -0.1686642033 0.3957285078 -0.1219423780 C3 0.0995224000 2 N0_0 N -0.0652006685 0.6910528773 -0.0225917978 N -0.5066723000 2 C9_0 C -0.0553852961 0.6026389833 -0.1325733752 C3 -0.4854364000 2 C1_0 C -0.2294350991 0.2655596983 -0.1362915239 C4 -0.1639421000 3 C10_0 C -0.0975443740 0.4864644995 -0.1640732223 C3 -0.1193350000 2 C2_0 C -0.1056455916 0.7157889466 0.0429759756 C3 0.4659746000 2 H0_0 H -0.0002372204 0.7539626646 -0.0414663073 H 0.3325750000 0 C0_0 C 0.0181663008 0.7100133824 -0.1668300489 C2 0.5043514000 1 H1_0 H -0.2836093849 0.3116546147 -0.1583954263 H 0.0677642000 0 H2_0 H -0.2703208107 0.2013671211 -0.0921358686 H 0.0677642000 0 H3_0 H -0.1817621594 0.1796897422 -0.1698186393 H 0.0677642000 0 H8_0 H -0.0767326182 0.4736834987 -0.2166076253 H 0.1201610000 0 C3_0 C -0.0533467030 0.8052210717 0.0781701788 C3 -0.3694294000 2 C7_0 C -0.1997718091 0.6578222541 0.0792331362 C3 -0.1393062000 2 N2_0 N 0.0792004458 0.7972224534 -0.1971150167 N -0.4826460000 1 N1_0 N 0.0405210727 0.8769636330 0.0471517732 N 0.6580224000 2 C4_0 C -0.0940280401 0.8300763367 0.1455119901 C3 -0.0094750000 2 C6_0 C -0.2384302781 0.6837264904 0.1455088106 C3 -0.1201610000 2 H7_0 H -0.2452994671 0.5959834893 0.0549675951 H 0.1201610000 0 O0_0 O 0.0836612932 0.9503011272 0.0803976050 O1 -0.3770620000 2 O1_0 O 0.0783133872 0.8653166507 -0.0142219017 O1 -0.3770620000 2 C5_0 C -0.1856058722 0.7694618023 0.1793178045 C3 -0.1201610000 2 H4_0 H -0.0522306881 0.9018578053 0.1693812160 H 0.1201610000 0 H6_0 H -0.3118914707 0.6391692422 0.1716266372 H 0.1201610000 0 H5_0 H -0.2180121088 0.7907947528 0.2311871856 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2466 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 11.7698364067 _cell_length_b 4.2279876990 _cell_length_c 13.6605840330 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.2358960666 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2178350510 0.9397258256 0.6681496190 S2 -0.0456008000 3 C8_0 C -0.2866731854 0.7237699377 0.7381119777 C3 0.4517458000 2 C11_0 C -0.0752960891 0.9309567715 0.7709304347 C3 0.0995224000 2 N0_0 N -0.4074834654 0.6317440733 0.6889939116 N -0.5066723000 2 C9_0 C -0.2009165009 0.6525211329 0.8391637362 C3 -0.4854364000 2 C1_0 C 0.0345065240 1.0726166083 0.7583030310 C4 -0.1639421000 3 C10_0 C -0.0812723343 0.7738905993 0.8565067141 C3 -0.1193350000 2 C2_0 C -0.4933356104 0.6018346312 0.7343808067 C3 0.4659746000 2 H0_0 H -0.4378909557 0.5703911367 0.6103378218 H 0.3325750000 0 C0_0 C -0.2246634284 0.4623978646 0.9139092280 C2 0.5043514000 1 H1_0 H 0.0200228646 1.3231961895 0.7355286149 H 0.0677642000 0 H2_0 H 0.0573457401 0.9480262221 0.6972923493 H 0.0677642000 0 H3_0 H 0.1139097627 1.0548762022 0.8332983760 H 0.0677642000 0 H8_0 H -0.0018512903 0.7355882135 0.9292206727 H 0.1201610000 0 C3_0 C -0.6033432303 0.4221626059 0.6858767615 C3 -0.3694294000 2 C7_0 C -0.4778327589 0.7555050185 0.8305143628 C3 -0.1393062000 2 N2_0 N -0.2410102274 0.3023400605 0.9773613927 N -0.4826460000 1 N1_0 N -0.6289050940 0.2474240035 0.5897942407 N 0.6580224000 2 C4_0 C -0.6908809198 0.4012355613 0.7325149420 C3 -0.0094750000 2 C6_0 C -0.5652946484 0.7320530215 0.8750502579 C3 -0.1201610000 2 H7_0 H -0.3969461088 0.9022388979 0.8684301331 H 0.1201610000 0 O0_0 O -0.5616432157 0.2925669767 0.5375734278 O1 -0.3770620000 2 O1_0 O -0.7154929200 0.0553327670 0.5603136261 O1 -0.3770620000 2 C5_0 C -0.6727690847 0.5534445429 0.8266163573 C3 -0.1201610000 2 H4_0 H -0.7720820684 0.2590413303 0.6919307800 H 0.1201610000 0 H6_0 H -0.5517285429 0.8595507553 0.9479949307 H 0.1201610000 0 H5_0 H -0.7397870821 0.5385157060 0.8636225440 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2467 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.0403794356 _cell_length_b 23.1326551187 _cell_length_c 8.3267625971 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.8525949128 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6258634509 0.7662938876 0.0689569762 S2 -0.0456008000 3 C8_0 C -0.7738877134 0.7064283721 0.0664694451 C3 0.4517458000 2 C11_0 C -0.8394892776 0.8130490557 0.0102273416 C3 0.0995224000 2 N0_0 N -0.6731940148 0.6538368161 0.1230477494 N -0.5066723000 2 C9_0 C -0.9844728085 0.7222998218 0.0180456555 C3 -0.4854364000 2 C1_0 C -0.8147750808 0.8763186452 -0.0082416153 C4 -0.1639421000 3 C10_0 C -1.0186991599 0.7831260390 -0.0147824153 C3 -0.1193350000 2 C2_0 C -0.7372448207 0.6006685084 0.0435800914 C3 0.4659746000 2 H0_0 H -0.5261656027 0.6520851957 0.2334715736 H 0.3325750000 0 C0_0 C -1.1417352493 0.6839381227 0.0158017509 C2 0.5043514000 1 H1_0 H -0.7787603441 0.8858599757 -0.1208412237 H 0.0677642000 0 H2_0 H -0.6859202418 0.8948975378 0.1134759074 H 0.0677642000 0 H3_0 H -0.9633875528 0.8983898353 -0.0332792714 H 0.0677642000 0 H8_0 H -1.1712984131 0.8040533071 -0.0525574071 H 0.1201610000 0 C3_0 C -0.6291750697 0.5492090142 0.1343198017 C3 -0.3694294000 2 C7_0 C -0.9079113819 0.5943084907 -0.1301436242 C3 -0.1393062000 2 N2_0 N -1.2738976475 0.6528706079 0.0142613078 N -0.4826460000 1 N1_0 N -0.4514677210 0.5502410773 0.3097461428 N 0.6580224000 2 C4_0 C -0.6923218453 0.4948021788 0.0513831145 C3 -0.0094750000 2 C6_0 C -0.9658799907 0.5404838259 -0.2102611628 C3 -0.1201610000 2 H7_0 H -0.9907698103 0.6328661229 -0.2032178994 H 0.1201610000 0 O0_0 O -0.3716671152 0.5985150908 0.3819908363 O1 -0.3770620000 2 O1_0 O -0.3763970716 0.5038709022 0.3884793364 O1 -0.3770620000 2 C5_0 C -0.8580576203 0.4903677912 -0.1196408654 C3 -0.1201610000 2 H4_0 H -0.6065825553 0.4566299486 0.1241306482 H 0.1201610000 0 H6_0 H -1.0968468737 0.5371964389 -0.3456712877 H 0.1201610000 0 H5_0 H -0.9034618814 0.4480113913 -0.1821959003 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2468 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 16.1583218534 _cell_length_b 3.8431427093 _cell_length_c 19.9896110806 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9083503164 0.0777960674 0.8893183665 S2 -0.0456008000 3 C8_0 C -0.8093935642 0.2369102151 0.9018187268 C3 0.4517458000 2 C11_0 C -0.8943563103 0.0411936048 0.8033689788 C3 0.0995224000 2 N0_0 N -0.7728350344 0.3129548160 0.9622814629 N -0.5066723000 2 C9_0 C -0.7672636367 0.2592143476 0.8407588950 C3 -0.4854364000 2 C1_0 C -0.9630427076 -0.0819770310 0.7596711607 C4 -0.1639421000 3 C10_0 C -0.8164735661 0.1460333513 0.7855866400 C3 -0.1193350000 2 C2_0 C -0.8065224275 0.4197736896 1.0217529439 C3 0.4659746000 2 H0_0 H -0.7088252156 0.3052954421 0.9644376453 H 0.3325750000 0 C0_0 C -0.6868234810 0.3998292171 0.8356268265 C2 0.5043514000 1 H1_0 H -0.9745610755 -0.3612660514 0.7660751484 H 0.0677642000 0 H2_0 H -0.9468890290 -0.0342547756 0.7071728685 H 0.0677642000 0 H3_0 H -1.0211745920 0.0516117253 0.7720309699 H 0.0677642000 0 H8_0 H -0.7955279901 0.1528273555 0.7339567897 H 0.1201610000 0 C3_0 C -0.7545206232 0.4791409889 1.0787815250 C3 -0.3694294000 2 C7_0 C -0.8921515120 0.4806153300 1.0304539376 C3 -0.1393062000 2 N2_0 N -0.6208673073 0.5248971397 0.8320942608 N -0.4826460000 1 N1_0 N -0.6671101021 0.4182998242 1.0777106219 N 0.6580224000 2 C4_0 C -0.7882500400 0.5966790532 1.1396178195 C3 -0.0094750000 2 C6_0 C -0.9239938568 0.5948087668 1.0908225740 C3 -0.1201610000 2 H7_0 H -0.9341829206 0.4431436500 0.9885506820 H 0.1201610000 0 O0_0 O -0.6322131755 0.3315208441 1.0234424609 O1 -0.3770620000 2 O1_0 O -0.6267996282 0.4487653347 1.1307678365 O1 -0.3770620000 2 C5_0 C -0.8720303346 0.6537358488 1.1460813302 C3 -0.1201610000 2 H4_0 H -0.7459034568 0.6408542388 1.1810095559 H 0.1201610000 0 H6_0 H -0.9904371424 0.6386984815 1.0949967365 H 0.1201610000 0 H5_0 H -0.8971574728 0.7431696447 1.1935416422 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2469 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n m a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z 4 x+1/2,-y+1/2,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z 8 -x+1/2,y+1/2,z+1/2 _cell_length_a 22.4614495547 _cell_length_b 6.6784212053 _cell_length_c 8.1278592626 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1056029275 1.2500000000 0.0964026151 S2 -0.0456008000 3 C8_0 C 0.1250139552 1.2500000000 -0.1095720718 C3 0.4517458000 2 C11_0 C 0.0296805420 1.2500000000 0.0528627667 C3 0.0995224000 2 N0_0 N 0.1812056187 1.2500000000 -0.1750136220 N -0.5066723000 2 C9_0 C 0.0736763825 1.2500000000 -0.2081319056 C3 -0.4854364000 2 C1_0 C -0.0159330766 1.2500000000 0.1858211219 C4 -0.1639421000 3 C10_0 C 0.0202165141 1.2500000000 -0.1131673836 C3 -0.1193350000 2 C2_0 C 0.2363961975 1.2500000000 -0.1034935211 C3 0.4659746000 2 H0_0 H 0.1843781394 1.2500000000 -0.3024248268 H 0.3325750000 0 C0_0 C 0.0759133068 1.2500000000 -0.3811704207 C2 0.5043514000 1 H1_0 H -0.0603392502 1.2500000000 0.1294090737 H 0.0677642000 0 H2_0 H -0.0117920204 1.3818077638 0.2655820535 H 0.0677642000 0 H8_0 H -0.0240903824 1.2500000000 -0.1671538350 H 0.1201610000 0 C3_0 C 0.2888901337 1.2500000000 -0.2044691556 C3 -0.3694294000 2 C7_0 C 0.2454232973 1.2500000000 0.0686634074 C3 -0.1393062000 2 N2_0 N 0.0786847911 1.2500000000 -0.5251181187 N -0.4826460000 1 N1_0 N 0.2867611467 1.2500000000 -0.3805991318 N 0.6580224000 2 C4_0 C 0.3458189905 1.2500000000 -0.1328093759 C3 -0.0094750000 2 C6_0 C 0.3019839829 1.2500000000 0.1364246512 C3 -0.1201610000 2 H7_0 H 0.2075281124 1.2500000000 0.1519735483 H 0.1201610000 0 O0_0 O 0.3344032440 1.2500000000 -0.4601240959 O1 -0.3770620000 2 O1_0 O 0.2368198665 1.2500000000 -0.4533491857 O1 -0.3770620000 2 C5_0 C 0.3527061156 1.2500000000 0.0357255117 C3 -0.1201610000 2 H4_0 H 0.3838428236 1.2500000000 -0.2152655856 H 0.1201610000 0 H6_0 H 0.3065857867 1.2500000000 0.2700338646 H 0.1201610000 0 H5_0 H 0.3970654041 1.2500000000 0.0892024229 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2470 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.5467298340 _cell_length_b 18.0690024049 _cell_length_c 12.9903193300 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.5672130671 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3330824611 0.5515398142 0.7935113841 S2 -0.0456008000 3 C8_0 C 0.3954435561 0.6450851183 0.8187973329 C3 0.4517458000 2 C11_0 C 0.4958263849 0.5468320221 0.7024735598 C3 0.0995224000 2 N0_0 N 0.3097042938 0.6905705211 0.8823850691 N -0.5066723000 2 C9_0 C 0.5371826652 0.6710389645 0.7569865251 C3 -0.4854364000 2 C1_0 C 0.5032632980 0.4758969178 0.6452625377 C4 -0.1639421000 3 C10_0 C 0.5939602356 0.6146430155 0.6923477679 C3 -0.1193350000 2 C2_0 C 0.2026542726 0.6740761892 0.9591086230 C3 0.4659746000 2 H0_0 H 0.3253184028 0.7471738215 0.8738457311 H 0.3325750000 0 C0_0 C 0.5998530547 0.7464877761 0.7572571760 C2 0.5043514000 1 H1_0 H 0.5420259442 0.4279758889 0.7011853352 H 0.0677642000 0 H2_0 H 0.6554214174 0.4781626434 0.6109018967 H 0.0677642000 0 H3_0 H 0.3152173560 0.4648311230 0.5764490176 H 0.0677642000 0 H8_0 H 0.7001206402 0.6246866810 0.6384627321 H 0.1201610000 0 C3_0 C 0.0918701731 0.7307573193 1.0044716887 C3 -0.3694294000 2 C7_0 C 0.1963308941 0.6013152597 0.9974548740 C3 -0.1393062000 2 N2_0 N 0.6422913294 0.8100672770 0.7585434597 N -0.4826460000 1 N1_0 N 0.1057958926 0.8082465516 0.9806650521 N 0.6580224000 2 C4_0 C -0.0310488785 0.7127670857 1.0775189810 C3 -0.0094750000 2 C6_0 C 0.0793306987 0.5851800801 1.0716909936 C3 -0.1201610000 2 H7_0 H 0.2939322724 0.5572990548 0.9712510985 H 0.1201610000 0 O0_0 O -0.0080670874 0.8542331543 1.0171791399 O1 -0.3770620000 2 O1_0 O 0.2380898869 0.8273420169 0.9246854880 O1 -0.3770620000 2 C5_0 C -0.0404913766 0.6405764789 1.1109132991 C3 -0.1201610000 2 H4_0 H -0.1146559800 0.7577688795 1.1084611646 H 0.1201610000 0 H6_0 H 0.0856031506 0.5284277056 1.1010398350 H 0.1201610000 0 H5_0 H -0.1331013298 0.6283937336 1.1692262929 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2471 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.6947175449 _cell_length_b 9.9595702417 _cell_length_c 15.5876455600 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.3620644005 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9712094575 1.3199034335 -0.8910645746 S2 -0.0456008000 3 C8_0 C 0.9116990625 1.3439377432 -0.9532858552 C3 0.4517458000 2 C11_0 C 1.0637858487 1.3022366700 -0.9944908542 C3 0.0995224000 2 N0_0 N 0.8267735361 1.3645487439 -0.9167623651 N -0.5066723000 2 C9_0 C 0.9629046893 1.3350633182 -1.0513617820 C3 -0.4854364000 2 C1_0 C 1.1451302940 1.2838520017 -0.9886842915 C4 -0.1639421000 3 C10_0 C 1.0489372535 1.3114806819 -1.0734306036 C3 -0.1193350000 2 C2_0 C 0.7698527829 1.4118462477 -0.8304105706 C3 0.4659746000 2 H0_0 H 0.7997405077 1.3503698866 -0.9631861047 H 0.3325750000 0 C0_0 C 0.9305282798 1.3559491854 -1.1184900601 C2 0.5043514000 1 H1_0 H 1.1961395938 1.2791791472 -1.0608715684 H 0.0677642000 0 H2_0 H 1.1458229800 1.1902150064 -0.9516880893 H 0.0677642000 0 H3_0 H 1.1579495216 1.3672960491 -0.9506124553 H 0.0677642000 0 H8_0 H 1.0974503090 1.3048647116 -1.1461452162 H 0.1201610000 0 C3_0 C 0.6848706779 1.4396081330 -0.8138262853 C3 -0.3694294000 2 C7_0 C 0.7908394440 1.4398220224 -0.7545795592 C3 -0.1393062000 2 N2_0 N 0.9008137171 1.3752835601 -1.1714809388 N -0.4826460000 1 N1_0 N 0.6572721684 1.4302097436 -0.8873344584 N 0.6580224000 2 C4_0 C 0.6251005881 1.4831586008 -0.7241923370 C3 -0.0094750000 2 C6_0 C 0.7315198716 1.4855256576 -0.6676837842 C3 -0.1201610000 2 H7_0 H 0.8553540445 1.4301367612 -0.7646026192 H 0.1201610000 0 O0_0 O 0.5859771371 1.4708906748 -0.8725080546 O1 -0.3770620000 2 O1_0 O 0.7065769423 1.3821052817 -0.9676167532 O1 -0.3770620000 2 C5_0 C 0.6475384575 1.5042315062 -0.6507379039 C3 -0.1201610000 2 H4_0 H 0.5611291746 1.4986969953 -0.7147357090 H 0.1201610000 0 H6_0 H 0.7508731366 1.5091927840 -0.6119915517 H 0.1201610000 0 H5_0 H 0.6012612717 1.5362111161 -0.5808892494 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2472 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.8372583294 _cell_length_b 13.2498023571 _cell_length_c 21.3463766121 _cell_angle_alpha 90.0000000000 _cell_angle_beta 98.8085669721 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4031594434 -0.1522865158 -0.9550658987 S2 -0.0456008000 3 C8_0 C -0.5851402341 -0.1297036544 -0.9375206574 C3 0.4517458000 2 C11_0 C -0.3230660797 -0.1620689920 -0.8756756395 C3 0.0995224000 2 N0_0 N -0.7177864666 -0.1192919180 -0.9797023551 N -0.5066723000 2 C9_0 C -0.5809549436 -0.1270513069 -0.8715212356 C3 -0.4854364000 2 C1_0 C -0.1583189394 -0.1870604775 -0.8565663029 C4 -0.1639421000 3 C10_0 C -0.4315971363 -0.1461322189 -0.8375416361 C3 -0.1193350000 2 C2_0 C -0.7459598489 -0.1140005925 -1.0444339593 C3 0.4659746000 2 H0_0 H -0.8184321815 -0.1136464194 -0.9606365706 H 0.3325750000 0 C0_0 C -0.7080793878 -0.1077860431 -0.8407609014 C2 0.5043514000 1 H1_0 H -0.1358105483 -0.2659175418 -0.8683906752 H 0.0677642000 0 H2_0 H -0.1269673470 -0.1763194111 -0.8052601154 H 0.0677642000 0 H3_0 H -0.0834065097 -0.1391361979 -0.8802375181 H 0.0677642000 0 H8_0 H -0.4050028047 -0.1474830573 -0.7861193748 H 0.1201610000 0 C3_0 C -0.9000251077 -0.1035108866 -1.0769289925 C3 -0.3694294000 2 C7_0 C -0.6289299797 -0.1172966622 -1.0827523491 C3 -0.1393062000 2 N2_0 N -0.8088592306 -0.0914761699 -0.8123104301 N -0.4826460000 1 N1_0 N -1.0305522457 -0.1017396344 -1.0445995152 N 0.6580224000 2 C4_0 C -0.9298322776 -0.0932910836 -1.1431977723 C3 -0.0094750000 2 C6_0 C -0.6614867051 -0.1081855623 -1.1480200340 C3 -0.1201610000 2 H7_0 H -0.5099719111 -0.1249885897 -1.0609991430 H 0.1201610000 0 O0_0 O -1.0105532399 -0.1103631814 -0.9846013232 O1 -0.3770620000 2 O1_0 O -1.1612554165 -0.0925953071 -1.0754175289 O1 -0.3770620000 2 C5_0 C -0.8122126565 -0.0951828281 -1.1789140869 C3 -0.1201610000 2 H4_0 H -1.0481622618 -0.0817668241 -1.1646624234 H 0.1201610000 0 H6_0 H -0.5670103551 -0.1099738186 -1.1754004060 H 0.1201610000 0 H5_0 H -0.8356095626 -0.0843050342 -1.2300023244 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2473 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.2780982638 _cell_length_b 7.1595892528 _cell_length_c 21.3559998377 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.2891013711 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0151711000 0.4221252484 -0.8161465425 S2 -0.0456008000 3 C8_0 C 0.1842013190 0.3839545555 -0.8560325740 C3 0.4517458000 2 C11_0 C 0.1291890458 0.5075753514 -0.7498992435 C3 0.0995224000 2 N0_0 N 0.1880759605 0.3133435284 -0.9153540151 N -0.5066723000 2 C9_0 C 0.3252344661 0.4352016897 -0.8182428643 C3 -0.4854364000 2 C1_0 C 0.0463606881 0.5742202554 -0.6949052096 C4 -0.1639421000 3 C10_0 C 0.2910905096 0.5059724168 -0.7582635128 C3 -0.1193350000 2 C2_0 C 0.0677689290 0.2608269728 -0.9601473048 C3 0.4659746000 2 H0_0 H 0.3018335080 0.2912067895 -0.9306522659 H 0.3325750000 0 C0_0 C 0.4806715307 0.4179428241 -0.8394835831 C2 0.5043514000 1 H1_0 H -0.0039648966 0.4594414797 -0.6684650743 H 0.0677642000 0 H2_0 H -0.0550920705 0.6686182333 -0.7094083188 H 0.0677642000 0 H3_0 H 0.1332657451 0.6516832103 -0.6627684159 H 0.0677642000 0 H8_0 H 0.3846566300 0.5571669467 -0.7233051168 H 0.1201610000 0 C3_0 C 0.1082045569 0.1907066832 -1.0197683661 C3 -0.3694294000 2 C7_0 C -0.0990315201 0.2731790827 -0.9514248870 C3 -0.1393062000 2 N2_0 N 0.6073735589 0.4002422966 -0.8591228568 N -0.4826460000 1 N1_0 N 0.2718874889 0.1785395183 -1.0359583399 N 0.6580224000 2 C4_0 C -0.0139889829 0.1330769735 -1.0659154061 C3 -0.0094750000 2 C6_0 C -0.2170701088 0.2179550251 -0.9977756221 C3 -0.1201610000 2 H7_0 H -0.1395743045 0.3276799523 -0.9079838081 H 0.1201610000 0 O0_0 O 0.3872123225 0.2144923035 -0.9944147499 O1 -0.3770620000 2 O1_0 O 0.2987645957 0.1341254837 -1.0906339763 O1 -0.3770620000 2 C5_0 C -0.1754467958 0.1465853609 -1.0554351408 C3 -0.1201610000 2 H4_0 H 0.0240174148 0.0773080128 -1.1095652147 H 0.1201610000 0 H6_0 H -0.3443359472 0.2299141568 -0.9891797529 H 0.1201610000 0 H5_0 H -0.2698289346 0.1023958604 -1.0912302862 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2474 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 6.9240872208 _cell_length_b 8.0966606406 _cell_length_c 43.2156721722 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.0994033447 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0802847653 0.3590730681 -0.6569154099 S2 -0.0456008000 3 C8_0 C 1.0534286333 0.5649855638 -0.6466535643 C3 0.4517458000 2 C11_0 C 1.1638077261 0.4053972699 -0.6960047251 C3 0.0995224000 2 N0_0 N 0.9795288669 0.6281906697 -0.6178779023 N -0.5066723000 2 C9_0 C 1.1139960406 0.6660550656 -0.6727347914 C3 -0.4854364000 2 C1_0 C 1.2140670747 0.2742800621 -0.7201296410 C4 -0.1639421000 3 C10_0 C 1.1751674995 0.5724344090 -0.7004937032 C3 -0.1193350000 2 C2_0 C 0.8982358638 0.5545244965 -0.5904315673 C3 0.4659746000 2 H0_0 H 0.9707871310 0.7558974448 -0.6161109178 H 0.3325750000 0 C0_0 C 1.1110851448 0.8396769841 -0.6713075314 C2 0.5043514000 1 H1_0 H 1.3298380638 0.1916922863 -0.7145580728 H 0.0677642000 0 H2_0 H 1.2642447554 0.3341292687 -0.7427660093 H 0.0677642000 0 H3_0 H 1.0874353217 0.1956295943 -0.7223271381 H 0.0677642000 0 H8_0 H 1.2258938530 0.6284716643 -0.7231490076 H 0.1201610000 0 C3_0 C 0.8207063236 0.6544536290 -0.5639514758 C3 -0.3694294000 2 C7_0 C 0.8850150935 0.3814590944 -0.5862634266 C3 -0.1393062000 2 N2_0 N 1.1090798719 0.9841500609 -0.6698118063 N -0.4826460000 1 N1_0 N 0.8196512372 0.8314004491 -0.5649074702 N 0.6580224000 2 C4_0 C 0.7385696385 0.5812586063 -0.5354513169 C3 -0.0094750000 2 C6_0 C 0.8028148938 0.3119961741 -0.5580028193 C3 -0.1201610000 2 H7_0 H 0.9402847656 0.2989067431 -0.6054418916 H 0.1201610000 0 O0_0 O 0.8853436868 0.9055916118 -0.5902297601 O1 -0.3770620000 2 O1_0 O 0.7526225435 0.9099381677 -0.5408195831 O1 -0.3770620000 2 C5_0 C 0.7294313754 0.4118534935 -0.5322997019 C3 -0.1201610000 2 H4_0 H 0.6825913052 0.6618937931 -0.5160449270 H 0.1201610000 0 H6_0 H 0.7958112821 0.1777985741 -0.5559468789 H 0.1201610000 0 H5_0 H 0.6649602262 0.3573031689 -0.5100731549 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2475 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1656483838 _cell_length_b 7.4532179510 _cell_length_c 39.4185089644 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.3144186110 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2771867997 0.4995340257 0.8393382799 S2 -0.0456008000 3 C8_0 C 0.4810260254 0.4714804691 0.8515544293 C3 0.4517458000 2 C11_0 C 0.3234243627 0.5997132117 0.8010396500 C3 0.0995224000 2 N0_0 N 0.5423848973 0.3910508950 0.8805575292 N -0.5066723000 2 C9_0 C 0.5814761035 0.5417219846 0.8266836506 C3 -0.4854364000 2 C1_0 C 0.1900023599 0.6560165979 0.7762380268 C4 -0.1639421000 3 C10_0 C 0.4893106257 0.6146152538 0.7983989359 C3 -0.1193350000 2 C2_0 C 0.4675801061 0.3130118566 0.9072931026 C3 0.4659746000 2 H0_0 H 0.6689352347 0.3804630597 0.8833774093 H 0.3325750000 0 C0_0 C 0.7537956772 0.5389467268 0.8292842486 C2 0.5043514000 1 H1_0 H 0.1504859241 0.5448028182 0.7594184800 H 0.0677642000 0 H2_0 H 0.2327736182 0.7651138559 0.7600928051 H 0.0677642000 0 H3_0 H 0.0812753419 0.7031495477 0.7890179204 H 0.0677642000 0 H8_0 H 0.5472047920 0.6772059747 0.7770652510 H 0.1201610000 0 C3_0 C 0.5646997422 0.2380383039 0.9350034912 C3 -0.3694294000 2 C7_0 C 0.2955518598 0.3024435476 0.9097057761 C3 -0.1393062000 2 N2_0 N 0.8973346524 0.5366539135 0.8311654628 N -0.4826460000 1 N1_0 N 0.7405288068 0.2349324370 0.9357454991 N 0.6580224000 2 C4_0 C 0.4899618173 0.1612898255 0.9630324942 C3 -0.0094750000 2 C6_0 C 0.2244630668 0.2240585081 0.9373356145 C3 -0.1201610000 2 H7_0 H 0.2150395985 0.3564163915 0.8895643303 H 0.1201610000 0 O0_0 O 0.8150703094 0.2943070693 0.9104326677 O1 -0.3770620000 2 O1_0 O 0.8175769253 0.1724149046 0.9609799662 O1 -0.3770620000 2 C5_0 C 0.3215039535 0.1525241230 0.9642996845 C3 -0.1201610000 2 H4_0 H 0.5700568590 0.1108901987 0.9835445328 H 0.1201610000 0 H6_0 H 0.0911428139 0.2193559783 0.9379910125 H 0.1201610000 0 H5_0 H 0.2641162795 0.0913224756 0.9859228222 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2476 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 12.1744998252 _cell_length_b 10.9506863108 _cell_length_c 17.7991985357 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8364447592 0.3381463912 0.9519497875 S2 -0.0456008000 3 C8_0 C -0.9441340180 0.2887616677 0.8964958786 C3 0.4517458000 2 C11_0 C -0.8145024758 0.1941329897 0.9903896635 C3 0.0995224000 2 N0_0 N -1.0065536386 0.3565857388 0.8481399533 N -0.5066723000 2 C9_0 C -0.9610065809 0.1629577349 0.9077342903 C3 -0.4854364000 2 C1_0 C -0.7263235744 0.1746871410 1.0471437109 C4 -0.1639421000 3 C10_0 C -0.8864167451 0.1112480650 0.9609243953 C3 -0.1193350000 2 C2_0 C -1.0213122899 0.4803054876 0.8397306762 C3 0.4659746000 2 H0_0 H -1.0630191684 0.3087108589 0.8158130770 H 0.3325750000 0 C0_0 C -1.0454149296 0.0967763239 0.8722164587 C2 0.5043514000 1 H1_0 H -0.7319405683 0.2407465168 1.0934235420 H 0.0677642000 0 H2_0 H -0.6438487486 0.1829603628 1.0224012441 H 0.0677642000 0 H3_0 H -0.7346603406 0.0830804764 1.0714169412 H 0.0677642000 0 H8_0 H -0.8871530273 0.0152769708 0.9765739438 H 0.1201610000 0 C3_0 C -1.1046312250 0.5252695337 0.7900386855 C3 -0.3694294000 2 C7_0 C -0.9582426894 0.5685808340 0.8781590374 C3 -0.1393062000 2 N2_0 N -1.1165772802 0.0415368233 0.8436434749 N -0.4826460000 1 N1_0 N -1.1713512442 0.4462487754 0.7442550845 N 0.6580224000 2 C4_0 C -1.1253047056 0.6508272219 0.7833440072 C3 -0.0094750000 2 C6_0 C -0.9794120591 0.6921759352 0.8703267431 C3 -0.1201610000 2 H7_0 H -0.8906326026 0.5396966076 0.9137871134 H 0.1201610000 0 O0_0 O -1.1668087056 0.3317360008 0.7546604559 O1 -0.3770620000 2 O1_0 O -1.2311930302 0.4914220151 0.6952356943 O1 -0.3770620000 2 C5_0 C -1.0644950884 0.7344990081 0.8239283652 C3 -0.1201610000 2 H4_0 H -1.1914847543 0.6801012922 0.7464845451 H 0.1201610000 0 H6_0 H -0.9282754803 0.7573494414 0.9006980701 H 0.1201610000 0 H5_0 H -1.0828374335 0.8315886486 0.8195980793 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2477 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.1501957172 _cell_length_b 9.2832316468 _cell_length_c 16.0197646091 _cell_angle_alpha 89.1884190971 _cell_angle_beta 93.5552443244 _cell_angle_gamma 105.6050458595 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9544705497 0.7917320295 0.2416863484 S2 -0.0456008000 3 C8_0 C 1.2341606034 0.9661222290 0.2323879007 C3 0.4517458000 2 C11_0 C 0.9036744009 0.7624988471 0.1341865143 C3 0.0995224000 2 N0_0 N 1.3835246261 1.0447573169 0.3034389928 N -0.5066723000 2 C9_0 C 1.2815817175 1.0006688377 0.1481054656 C3 -0.4854364000 2 C1_0 C 0.6836249230 0.6214923776 0.0962364425 C4 -0.1639421000 3 C10_0 C 1.0906735960 0.8839960675 0.0933261227 C3 -0.1193350000 2 C2_0 C 1.4089020436 1.1917070275 0.3218716107 C3 0.4659746000 2 H0_0 H 1.4771937756 0.9904721485 0.3517859576 H 0.3325750000 0 C0_0 C 1.5111433584 1.1305389395 0.1195651033 C2 0.5043514000 1 H1_0 H 0.4178568745 0.6093765241 0.1061064598 H 0.0677642000 0 H2_0 H 0.7459516385 0.5207224888 0.1211838481 H 0.0677642000 0 H3_0 H 0.7117755951 0.6245236194 0.0285605659 H 0.0677642000 0 H8_0 H 1.1026120956 0.8879648063 0.0256905438 H 0.1201610000 0 C3_0 C 1.5792499833 1.2594878045 0.3975089962 C3 -0.3694294000 2 C7_0 C 1.2600721355 1.2811516129 0.2685136226 C3 -0.1393062000 2 N2_0 N 1.7046099927 1.2368128861 0.0951967822 N -0.4826460000 1 N1_0 N 1.7371637576 1.1792298897 0.4576826352 N 0.6580224000 2 C4_0 C 1.6005513112 1.4090708594 0.4161306148 C3 -0.0094750000 2 C6_0 C 1.2815842265 1.4280647721 0.2884730818 C3 -0.1201610000 2 H7_0 H 1.1199855138 1.2328429963 0.2114216944 H 0.1201610000 0 O0_0 O 1.7448719562 1.0483138216 0.4404303592 O1 -0.3770620000 2 O1_0 O 1.8632049456 1.2414577185 0.5249952670 O1 -0.3770620000 2 C5_0 C 1.4543752037 1.4942619355 0.3623878542 C3 -0.1201610000 2 H4_0 H 1.7357060141 1.4558150515 0.4740127927 H 0.1201610000 0 H6_0 H 1.1571413587 1.4919531428 0.2461073700 H 0.1201610000 0 H5_0 H 1.4705640589 1.6098012543 0.3781439032 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2478 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 4.1467000555 _cell_length_b 11.5198510643 _cell_length_c 25.6925103440 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4465279510 1.1747248531 0.6881169354 S2 -0.0456008000 3 C8_0 C 0.6307061897 1.0887054308 0.6419720307 C3 0.4517458000 2 C11_0 C 0.4159885671 1.2919223487 0.6462946968 C3 0.0995224000 2 N0_0 N 0.7282799444 0.9773913742 0.6552907631 N -0.5066723000 2 C9_0 C 0.6646543390 1.1495262674 0.5951946560 C3 -0.4854364000 2 C1_0 C 0.2774388342 1.4042763272 0.6644394188 C4 -0.1639421000 3 C10_0 C 0.5387963475 1.2650221906 0.5982013491 C3 -0.1193350000 2 C2_0 C 0.6545318149 0.8763261676 0.6295288065 C3 0.4659746000 2 H0_0 H 0.8481559737 0.9635007471 0.6898040695 H 0.3325750000 0 C0_0 C 0.8203723422 1.1049952446 0.5505819481 C2 0.5043514000 1 H1_0 H 0.2589762283 1.4644042061 0.6314974915 H 0.0677642000 0 H2_0 H 0.4287054917 1.4453924609 0.6944208618 H 0.0677642000 0 H3_0 H 0.0368615261 1.3931970949 0.6815341560 H 0.0677642000 0 H8_0 H 0.5432158251 1.3255135957 0.5655916083 H 0.1201610000 0 C3_0 C 0.7693759028 0.7660590785 0.6471294807 C3 -0.3694294000 2 C7_0 C 0.4582844027 0.8763661142 0.5846015426 C3 -0.1393062000 2 N2_0 N 0.9509315641 1.0686811930 0.5136045560 N -0.4826460000 1 N1_0 N 0.9645344654 0.7533766828 0.6928721841 N 0.6580224000 2 C4_0 C 0.6970782374 0.6639081222 0.6195047069 C3 -0.0094750000 2 C6_0 C 0.3880002472 0.7748290400 0.5583781535 C3 -0.1201610000 2 H7_0 H 0.3575094723 0.9578306517 0.5707611358 H 0.1201610000 0 O0_0 O 1.0340268829 0.8427644159 0.7195003401 O1 -0.3770620000 2 O1_0 O 1.0617261756 0.6551501323 0.7054964081 O1 -0.3770620000 2 C5_0 C 0.5096859955 0.6671094813 0.5751059577 C3 -0.1201610000 2 H4_0 H 0.7942940476 0.5829558627 0.6344826527 H 0.1201610000 0 H6_0 H 0.2329955932 0.7792993608 0.5242009648 H 0.1201610000 0 H5_0 H 0.4581789283 0.5879425652 0.5533752038 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2479 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.1350941342 _cell_length_b 19.9411439393 _cell_length_c 7.2061095197 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.7347098717 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9553373767 0.5459555939 0.4534417916 S2 -0.0456008000 3 C8_0 C -1.1378937658 0.5226098440 0.2526229390 C3 0.4517458000 2 C11_0 C -0.9404902515 0.6298554232 0.3921608193 C3 0.0995224000 2 N0_0 N -1.2279555926 0.4563017896 0.2277026000 N -0.5066723000 2 C9_0 C -1.1839134704 0.5786192598 0.1401687459 C3 -0.4854364000 2 C1_0 C -0.8091301033 0.6805971374 0.5218894110 C4 -0.1639421000 3 C10_0 C -1.0678295187 0.6390514613 0.2209055137 C3 -0.1193350000 2 C2_0 C -1.1711213502 0.4174411729 0.0725937859 C3 0.4659746000 2 H0_0 H -1.3430400004 0.4304662571 0.3346620974 H 0.3325750000 0 C0_0 C -1.3453476730 0.5767525511 -0.0285228480 C2 0.5043514000 1 H1_0 H -0.6566635563 0.6571370256 0.6245338762 H 0.0677642000 0 H2_0 H -1.0056292477 0.7071972597 0.5986675635 H 0.0677642000 0 H3_0 H -0.6614260413 0.7178364300 0.4449099314 H 0.0677642000 0 H8_0 H -1.0854668945 0.6875308200 0.1526306882 H 0.1201610000 0 C3_0 C -1.3034351590 0.3514495723 0.0578900662 C3 -0.3694294000 2 C7_0 C -0.9757565782 0.4406421851 -0.0793116877 C3 -0.1393062000 2 N2_0 N -1.4836025249 0.5746397850 -0.1669692918 N -0.4826460000 1 N1_0 N -1.5051044469 0.3219754079 0.2022101837 N 0.6580224000 2 C4_0 C -1.2442893090 0.3127203321 -0.1031615763 C3 -0.0094750000 2 C6_0 C -0.9174919918 0.4014048261 -0.2348638592 C3 -0.1201610000 2 H7_0 H -0.8644129624 0.4899146220 -0.0720090894 H 0.1201610000 0 O0_0 O -1.5464304374 0.3527744314 0.3554067715 O1 -0.3770620000 2 O1_0 O -1.6372438320 0.2669045755 0.1745644999 O1 -0.3770620000 2 C5_0 C -1.0531610815 0.3370826168 -0.2493462825 C3 -0.1201610000 2 H4_0 H -1.3547163980 0.2632537444 -0.1066745938 H 0.1201610000 0 H6_0 H -0.7587475244 0.4205227964 -0.3469130514 H 0.1201610000 0 H5_0 H -1.0048446577 0.3073610957 -0.3739618657 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2480 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.2615399130 _cell_length_b 4.2524585814 _cell_length_c 26.2777875727 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.4407395962 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1187197798 0.6711649049 0.4335119397 S2 -0.0456008000 3 C8_0 C 0.1387041894 0.8768128563 0.3870748432 C3 0.4517458000 2 C11_0 C 0.0457530209 0.6163374487 0.3862539417 C3 0.0995224000 2 N0_0 N 0.1968934920 0.9906369839 0.4031383693 N -0.5066723000 2 C9_0 C 0.0897150410 0.9024253531 0.3360869497 C3 -0.4854364000 2 C1_0 C 0.0010558043 0.4495534890 0.4025310975 C4 -0.1639421000 3 C10_0 C 0.0371512031 0.7499998456 0.3361371375 C3 -0.1193350000 2 C2_0 C 0.2363106774 0.9096192943 0.3796126503 C3 0.4659746000 2 H0_0 H 0.2157737554 1.1146081817 0.4395553404 H 0.3325750000 0 C0_0 C 0.0915277374 1.0703526622 0.2903692817 C2 0.5043514000 1 H1_0 H -0.0164679904 0.6053177546 0.4261348909 H 0.0677642000 0 H2_0 H 0.0208432792 0.2438428680 0.4287006983 H 0.0677642000 0 H3_0 H -0.0365753381 0.3701848233 0.3649750968 H 0.0677642000 0 H8_0 H -0.0056343706 0.7430233714 0.3004819834 H 0.1201610000 0 C3_0 C 0.2969491124 1.0208527043 0.4006377659 C3 -0.3694294000 2 C7_0 C 0.2188120709 0.7052420906 0.3334333474 C3 -0.1393062000 2 N2_0 N 0.0929029898 1.2105086949 0.2525235100 N -0.4826460000 1 N1_0 N 0.3210872797 1.2255953372 0.4476599474 N 0.6580224000 2 C4_0 C 0.3362034499 0.9327903576 0.3755960902 C3 -0.0094750000 2 C6_0 C 0.2582162881 0.6205673151 0.3097261851 C3 -0.1201610000 2 H7_0 H 0.1735812221 0.6086617248 0.3167879796 H 0.1201610000 0 O0_0 O 0.2872091027 1.3163342219 0.4710648162 O1 -0.3770620000 2 O1_0 O 0.3746835681 1.3086191890 0.4646982984 O1 -0.3770620000 2 C5_0 C 0.3175191821 0.7354720053 0.3302009260 C3 -0.1201610000 2 H4_0 H 0.3815173330 1.0272336146 0.3934125562 H 0.1201610000 0 H6_0 H 0.2425661767 0.4597411266 0.2745550261 H 0.1201610000 0 H5_0 H 0.3480182083 0.6711331957 0.3106547038 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2481 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 8.0819895435 _cell_length_b 8.3077805665 _cell_length_c 18.1217790740 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7916403247 0.6704869270 0.2252301058 S2 -0.0456008000 3 C8_0 C 0.8243421775 0.8709775914 0.2054242724 C3 0.4517458000 2 C11_0 C 0.6727257206 0.7138082369 0.3026122256 C3 0.0995224000 2 N0_0 N 0.9124333624 0.9358252793 0.1479011766 N -0.5066723000 2 C9_0 C 0.7432408067 0.9681326000 0.2576435055 C3 -0.4854364000 2 C1_0 C 0.6002608376 0.5822508134 0.3483946050 C4 -0.1639421000 3 C10_0 C 0.6576957288 0.8766440556 0.3121628187 C3 -0.1193350000 2 C2_0 C 1.0034872435 0.8683922746 0.0923377111 C3 0.4659746000 2 H0_0 H 0.9169208689 1.0606952241 0.1451928695 H 0.3325750000 0 C0_0 C 0.7475051562 1.1372354051 0.2543689763 C2 0.5043514000 1 H1_0 H 0.6295248574 0.6018315534 0.4068997429 H 0.0677642000 0 H2_0 H 0.6466040644 0.4642744607 0.3311471130 H 0.0677642000 0 H3_0 H 0.4649818657 0.5805543234 0.3423762249 H 0.0677642000 0 H8_0 H 0.5854790943 0.9306438619 0.3563755404 H 0.1201610000 0 C3_0 C 1.0822429018 0.9700367402 0.0386970268 C3 -0.3694294000 2 C7_0 C 1.0259441145 0.7004557004 0.0840439339 C3 -0.1393062000 2 N2_0 N 0.7523722174 1.2778003111 0.2497091216 N -0.4826460000 1 N1_0 N 1.0745978424 1.1425668459 0.0413949025 N 0.6580224000 2 C4_0 C 1.1753200897 0.9030682910 -0.0192183569 C3 -0.0094750000 2 C6_0 C 1.1204407561 0.6373479813 0.0273556080 C3 -0.1201610000 2 H7_0 H 0.9707645218 0.6177604613 0.1235102698 H 0.1201610000 0 O0_0 O 1.1430979543 1.2228799935 -0.0082966773 O1 -0.3770620000 2 O1_0 O 0.9992363409 1.2106556057 0.0941556938 O1 -0.3770620000 2 C5_0 C 1.1957865708 0.7387948757 -0.0249631365 C3 -0.1201610000 2 H4_0 H 1.2309921473 0.9860733314 -0.0583949455 H 0.1201610000 0 H6_0 H 1.1349646935 0.5069979426 0.0235780575 H 0.1201610000 0 H5_0 H 1.2703198317 0.6888108105 -0.0693934874 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2482 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 40.9858722392 _cell_length_b 30.9297080644 _cell_length_c 3.8374692116 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1699495390 -0.1657109103 0.1395123169 S2 -0.0456008000 3 C8_0 C -0.1632096911 -0.2174019173 0.2980438515 C3 0.4517458000 2 C11_0 C -0.2113225171 -0.1679283130 0.2350718743 C3 0.0995224000 2 N0_0 N -0.1344330930 -0.2403219262 0.2696258964 N -0.5066723000 2 C9_0 C -0.1921959900 -0.2351813509 0.4242553463 C3 -0.4854364000 2 C1_0 C -0.2337484985 -0.1314747999 0.1511386499 C4 -0.1639421000 3 C10_0 C -0.2193164987 -0.2066439623 0.3847987104 C3 -0.1193350000 2 C2_0 C -0.1029519651 -0.2258483634 0.2978607199 C3 0.4659746000 2 H0_0 H -0.1357735884 -0.2727984182 0.2082898950 H 0.3325750000 0 C0_0 C -0.1938071410 -0.2765130083 0.5792293335 C2 0.5043514000 1 H1_0 H -0.2361203692 -0.1274175099 -0.1318262758 H 0.0677642000 0 H2_0 H -0.2249104202 -0.1007162345 0.2576948852 H 0.0677642000 0 H3_0 H -0.2580545450 -0.1385459657 0.2567324372 H 0.0677642000 0 H8_0 H -0.2439056146 -0.2139454672 0.4719007268 H 0.1201610000 0 C3_0 C -0.0761177147 -0.2530497158 0.2033636841 C3 -0.3694294000 2 C7_0 C -0.0953870005 -0.1840356767 0.4231128421 C3 -0.1393062000 2 N2_0 N -0.1954891042 -0.3104670802 0.7131231023 N -0.4826460000 1 N1_0 N -0.0807462871 -0.2953746918 0.0577956611 N 0.6580224000 2 C4_0 C -0.0437968254 -0.2386251927 0.2425368663 C3 -0.0094750000 2 C6_0 C -0.0634368518 -0.1703263188 0.4579975937 C3 -0.1201610000 2 H7_0 H -0.1151586914 -0.1624869566 0.4993820207 H 0.1201610000 0 O0_0 O -0.1089837911 -0.3117999952 0.0533367211 O1 -0.3770620000 2 O1_0 O -0.0567408251 -0.3149287673 -0.0656221414 O1 -0.3770620000 2 C5_0 C -0.0373222600 -0.1978017000 0.3699472685 C3 -0.1201610000 2 H4_0 H -0.0243078161 -0.2607233279 0.1702493922 H 0.1201610000 0 H6_0 H -0.0587707312 -0.1377327809 0.5543108489 H 0.1201610000 0 H5_0 H -0.0121890149 -0.1870773438 0.4011489573 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2483 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.2748351071 _cell_length_b 23.1390674305 _cell_length_c 14.3486429601 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9109639638 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2264771079 0.4941868847 -0.1702377150 S2 -0.0456008000 3 C8_0 C 0.2187518596 0.4414191218 -0.0843055402 C3 0.4517458000 2 C11_0 C 0.2522314409 0.5498328065 -0.0910031528 C3 0.0995224000 2 N0_0 N 0.1851184963 0.3834836648 -0.0942558291 N -0.5066723000 2 C9_0 C 0.2357889053 0.4667536885 0.0029470856 C3 -0.4854364000 2 C1_0 C 0.2693466279 0.6110962011 -0.1225049174 C4 -0.1639421000 3 C10_0 C 0.2540698642 0.5281193043 -0.0024460711 C3 -0.1193350000 2 C2_0 C 0.2110754180 0.3471838859 -0.1702347976 C3 0.4659746000 2 H0_0 H 0.1427748352 0.3604604217 -0.0331941633 H 0.3325750000 0 C0_0 C 0.2330608243 0.4340753859 0.0859782589 C2 0.5043514000 1 H1_0 H 0.4013665087 0.6189268130 -0.1667192525 H 0.0677642000 0 H2_0 H 0.2650238436 0.6392884854 -0.0608546530 H 0.0677642000 0 H3_0 H 0.1568234543 0.6233292224 -0.1629410091 H 0.0677642000 0 H8_0 H 0.2681018874 0.5551463804 0.0582919805 H 0.1201610000 0 C3_0 C 0.1763333752 0.2864219877 -0.1580849523 C3 -0.3694294000 2 C7_0 C 0.2775449104 0.3659955128 -0.2618812924 C3 -0.1393062000 2 N2_0 N 0.2299379817 0.4062825688 0.1543706184 N -0.4826460000 1 N1_0 N 0.0929248606 0.2622895371 -0.0708130938 N 0.6580224000 2 C4_0 C 0.2222614170 0.2475035366 -0.2323804860 C3 -0.0094750000 2 C6_0 C 0.3193641106 0.3269352867 -0.3345637898 C3 -0.1201610000 2 H7_0 H 0.3046721120 0.4117701640 -0.2744617671 H 0.1201610000 0 O0_0 O 0.0628828154 0.2948367784 0.0007602804 O1 -0.3770620000 2 O1_0 O 0.0490043845 0.2103799815 -0.0667047438 O1 -0.3770620000 2 C5_0 C 0.2956594742 0.2672475310 -0.3200350970 C3 -0.1201610000 2 H4_0 H 0.2000266995 0.2016683379 -0.2179734230 H 0.1201610000 0 H6_0 H 0.3766660368 0.3424324987 -0.4039432947 H 0.1201610000 0 H5_0 H 0.3362635716 0.2372503132 -0.3772214178 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2484 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6188941778 _cell_length_b 9.0213332680 _cell_length_c 9.8530412326 _cell_angle_alpha 93.4079107133 _cell_angle_beta 76.5866481834 _cell_angle_gamma 67.5371604117 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1230331693 0.2236667442 0.6271608032 S2 -0.0456008000 3 C8_0 C 0.1749005035 0.3905065017 0.5933566566 C3 0.4517458000 2 C11_0 C 0.2644983829 0.1120528367 0.4612428184 C3 0.0995224000 2 N0_0 N 0.1101660950 0.5332568638 0.6849334906 N -0.5066723000 2 C9_0 C 0.3018591177 0.3574779917 0.4561839790 C3 -0.4854364000 2 C1_0 C 0.2779664657 -0.0554245053 0.4240021144 C4 -0.1639421000 3 C10_0 C 0.3514079911 0.1989795985 0.3834606356 C3 -0.1193350000 2 C2_0 C -0.0370056607 0.5981014141 0.8094170222 C3 0.4659746000 2 H0_0 H 0.1798337739 0.6097720508 0.6571151747 H 0.3325750000 0 C0_0 C 0.3701371034 0.4687172267 0.3933546963 C2 0.5043514000 1 H1_0 H 0.1990542407 -0.0929326653 0.5135159251 H 0.0677642000 0 H2_0 H 0.4320406301 -0.1448936667 0.3945783950 H 0.0677642000 0 H3_0 H 0.2172582161 -0.0654940545 0.3346918950 H 0.0677642000 0 H8_0 H 0.4494963410 0.1533738877 0.2766735643 H 0.1201610000 0 C3_0 C -0.0918106689 0.7609798143 0.8773192375 C3 -0.3694294000 2 C7_0 C -0.1454511430 0.5130647938 0.8766010314 C3 -0.1393062000 2 N2_0 N 0.4281422679 0.5580931637 0.3363367678 N -0.4826460000 1 N1_0 N 0.0017954478 0.8634019899 0.8202908965 N 0.6580224000 2 C4_0 C -0.2461418816 0.8303908285 1.0029050106 C3 -0.0094750000 2 C6_0 C -0.2958183856 0.5832803350 1.0007501912 C3 -0.1201610000 2 H7_0 H -0.1115112745 0.3894077255 0.8309022874 H 0.1201610000 0 O0_0 O 0.1581094622 0.8013935989 0.7183293752 O1 -0.3770620000 2 O1_0 O -0.0717809985 1.0108814096 0.8709343742 O1 -0.3770620000 2 C5_0 C -0.3482688209 0.7430775299 1.0649912532 C3 -0.1201610000 2 H4_0 H -0.2792099615 0.9538145015 1.0491360101 H 0.1201610000 0 H6_0 H -0.3732516844 0.5126033078 1.0509016860 H 0.1201610000 0 H5_0 H -0.4662456299 0.7955013747 1.1628694566 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2485 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 13.3999272928 _cell_length_b 24.2117711635 _cell_length_c 3.8911372965 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2984684330 0.1244301940 0.2181978400 S2 -0.0456008000 3 C8_0 C 0.4251187159 0.1364641029 0.1808353349 C3 0.4517458000 2 C11_0 C 0.3084926545 0.0575513704 0.0625395357 C3 0.0995224000 2 N0_0 N 0.4738809651 0.1835554702 0.2859556865 N -0.5066723000 2 C9_0 C 0.4733039286 0.0892705954 0.0548630307 C3 -0.4854364000 2 C1_0 C 0.2177691064 0.0225650115 0.0146509946 C4 -0.1639421000 3 C10_0 C 0.4057006616 0.0447666964 -0.0099173306 C3 -0.1193350000 2 C2_0 C 0.4413856325 0.2373507232 0.2899234900 C3 0.4659746000 2 H0_0 H 0.5458893183 0.1798195669 0.3785645005 H 0.3325750000 0 C0_0 C 0.5771181044 0.0870076429 -0.0047225542 C2 0.5043514000 1 H1_0 H 0.2379586992 -0.0146724591 -0.1303687770 H 0.0677642000 0 H2_0 H 0.1590685638 0.0449303268 -0.1259420840 H 0.0677642000 0 H3_0 H 0.1862896273 0.0090860329 0.2617385682 H 0.0677642000 0 H8_0 H 0.4285718858 0.0050931682 -0.1138627514 H 0.1201610000 0 C3_0 C 0.5015770788 0.2799356601 0.4399737419 C3 -0.3694294000 2 C7_0 C 0.3497781370 0.2536805245 0.1423813404 C3 -0.1393062000 2 N2_0 N 0.6632842212 0.0845519528 -0.0535082739 N -0.4826460000 1 N1_0 N 0.5948714661 0.2685519543 0.6041209168 N 0.6580224000 2 C4_0 C 0.4693960614 0.3352541288 0.4393793495 C3 -0.0094750000 2 C6_0 C 0.3196053120 0.3082783422 0.1448649430 C3 -0.1201610000 2 H7_0 H 0.3023401447 0.2233673326 0.0157099850 H 0.1201610000 0 O0_0 O 0.6408480407 0.3066656887 0.7506685054 O1 -0.3770620000 2 O1_0 O 0.6287080168 0.2196239758 0.6030946282 O1 -0.3770620000 2 C5_0 C 0.3789519513 0.3495793627 0.2953061020 C3 -0.1201610000 2 H4_0 H 0.5178983024 0.3656436047 0.5596402210 H 0.1201610000 0 H6_0 H 0.2493176879 0.3191545064 0.0222136107 H 0.1201610000 0 H5_0 H 0.3530923200 0.3922051405 0.2968965056 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2486 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.3090840930 _cell_length_b 24.6243527723 _cell_length_c 11.4716794909 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.0598113969 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0597441273 0.5600960997 0.2714826628 S2 -0.0456008000 3 C8_0 C 0.1380164421 0.6058125292 0.3559231321 C3 0.4517458000 2 C11_0 C -0.0897696427 0.6049437183 0.1563887209 C3 0.0995224000 2 N0_0 N 0.2347836210 0.5914450332 0.4665420167 N -0.5066723000 2 C9_0 C 0.1785490767 0.6548185286 0.2961705416 C3 -0.4854364000 2 C1_0 C -0.2426518854 0.5876277738 0.0466040075 C4 -0.1639421000 3 C10_0 C 0.0460604680 0.6538243030 0.1826029253 C3 -0.1193350000 2 C2_0 C 0.1530523402 0.6176688770 0.5682467137 C3 0.4659746000 2 H0_0 H 0.3552341811 0.5558652291 0.4771731633 H 0.3325750000 0 C0_0 C 0.3420379449 0.6989824591 0.3440718156 C2 0.5043514000 1 H1_0 H -0.4658754436 0.5674728030 0.0643034343 H 0.0677642000 0 H2_0 H -0.0986168851 0.5589084844 -0.0040492741 H 0.0677642000 0 H3_0 H -0.2849696881 0.6230776490 -0.0087911912 H 0.0677642000 0 H8_0 H 0.0561308646 0.6881089314 0.1227078818 H 0.1201610000 0 C3_0 C 0.2607427723 0.6006050473 0.6796424520 C3 -0.3694294000 2 C7_0 C -0.0498590409 0.6627292164 0.5672623028 C3 -0.1393062000 2 N2_0 N 0.4788767613 0.7346574231 0.3869025379 N -0.4826460000 1 N1_0 N 0.4612743822 0.5548416072 0.6938396418 N 0.6580224000 2 C4_0 C 0.1720351811 0.6286347533 0.7818124423 C3 -0.0094750000 2 C6_0 C -0.1362495511 0.6893529938 0.6686800764 C3 -0.1201610000 2 H7_0 H -0.1446552594 0.6761445024 0.4849209241 H 0.1201610000 0 O0_0 O 0.5533857440 0.5291560056 0.6040461724 O1 -0.3770620000 2 O1_0 O 0.5390584242 0.5409482114 0.7936747743 O1 -0.3770620000 2 C5_0 C -0.0235352645 0.6728493265 0.7773937617 C3 -0.1201610000 2 H4_0 H 0.2645562233 0.6141308208 0.8636423986 H 0.1201610000 0 H6_0 H -0.2984580715 0.7232388286 0.6639158090 H 0.1201610000 0 H5_0 H -0.0920777060 0.6948264382 0.8559241712 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2487 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.6288106000 _cell_length_b 9.3245847926 _cell_length_c 27.5687399109 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.7979011244 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3583139672 0.8316394927 -0.3642673355 S2 -0.0456008000 3 C8_0 C -0.2923847863 1.0112808497 -0.3742783321 C3 0.4517458000 2 C11_0 C -0.3408298496 0.7885431874 -0.4252211939 C3 0.0995224000 2 N0_0 N -0.2700909133 1.1071035522 -0.3357862537 N -0.5066723000 2 C9_0 C -0.2613036434 1.0365536438 -0.4240033513 C3 -0.4854364000 2 C1_0 C -0.3802588172 0.6381179461 -0.4427542075 C4 -0.1639421000 3 C10_0 C -0.2899996600 0.9089303536 -0.4523727581 C3 -0.1193350000 2 C2_0 C -0.4137206918 1.2352656302 -0.3321972447 C3 0.4659746000 2 H0_0 H -0.1327562415 1.0837784293 -0.3072694600 H 0.3325750000 0 C0_0 C -0.1947410355 1.1712309187 -0.4444453410 C2 0.5043514000 1 H1_0 H -0.6031863288 0.6201491805 -0.4557307885 H 0.0677642000 0 H2_0 H -0.3342874909 0.5590493677 -0.4142749432 H 0.0677642000 0 H3_0 H -0.2366813232 0.6171928143 -0.4733164412 H 0.0677642000 0 H8_0 H -0.2671617280 0.9069364037 -0.4915456979 H 0.1201610000 0 C3_0 C -0.3595411238 1.3357828068 -0.2938849924 C3 -0.3694294000 2 C7_0 C -0.6298294975 1.2737736819 -0.3664733618 C3 -0.1393062000 2 N2_0 N -0.1366117235 1.2815220486 -0.4621334148 N -0.4826460000 1 N1_0 N -0.1523793909 1.3094415732 -0.2558826667 N 0.6580224000 2 C4_0 C -0.5093182304 1.4669651773 -0.2918865799 C3 -0.0094750000 2 C6_0 C -0.7747880052 1.4028654555 -0.3639671151 C3 -0.1201610000 2 H7_0 H -0.6834244472 1.1988049416 -0.3953956756 H 0.1201610000 0 O0_0 O 0.0007129664 1.1977155265 -0.2576405686 O1 -0.3770620000 2 O1_0 O -0.1283568091 1.3971605806 -0.2218244534 O1 -0.3770620000 2 C5_0 C -0.7142795202 1.5018701824 -0.3267150351 C3 -0.1201610000 2 H4_0 H -0.4538309113 1.5396033744 -0.2623727579 H 0.1201610000 0 H6_0 H -0.9378648657 1.4263405036 -0.3917251719 H 0.1201610000 0 H5_0 H -0.8303427459 1.6032077026 -0.3247895478 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2488 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.0795201343 _cell_length_b 8.2616248395 _cell_length_c 24.2334963745 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.3953779147 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6321625759 -0.2145865237 0.4251933560 S2 -0.0456008000 3 C8_0 C 0.6342708828 -0.0370976049 0.4621775295 C3 0.4517458000 2 C11_0 C 0.6528631309 -0.1149712339 0.3577484993 C3 0.0995224000 2 N0_0 N 0.6223799336 -0.0205243876 0.5210252500 N -0.5066723000 2 C9_0 C 0.6489560534 0.0957755465 0.4230907059 C3 -0.4854364000 2 C1_0 C 0.6621724603 -0.2106051973 0.3033969251 C4 -0.1639421000 3 C10_0 C 0.6601058714 0.0486402583 0.3638437776 C3 -0.1193350000 2 C2_0 C 0.6107997172 -0.1316864893 0.5653724574 C3 0.4659746000 2 H0_0 H 0.6217198713 0.0965634802 0.5365583201 H 0.3325750000 0 C0_0 C 0.6501230172 0.2562343692 0.4424093311 C2 0.5043514000 1 H1_0 H 0.6758035378 -0.1297868012 0.2648088392 H 0.0677642000 0 H2_0 H 0.5902727936 -0.2802283089 0.3126518657 H 0.0677642000 0 H3_0 H 0.7278964125 -0.2973417624 0.2891125342 H 0.0677642000 0 H8_0 H 0.6735773402 0.1351555118 0.3273466658 H 0.1201610000 0 C3_0 C 0.6031390661 -0.0791594035 0.6236066177 C3 -0.3694294000 2 C7_0 C 0.6062093582 -0.3002824478 0.5571459591 C3 -0.1393062000 2 N2_0 N 0.6497351347 0.3879580768 0.4604041993 N -0.4826460000 1 N1_0 N 0.6065195270 0.0881255641 0.6383154814 N 0.6580224000 2 C4_0 C 0.5911524553 -0.1916572200 0.6696569474 C3 -0.0094750000 2 C6_0 C 0.5932775684 -0.4088481710 0.6033366672 C3 -0.1201610000 2 H7_0 H 0.6130243396 -0.3501853379 0.5140663914 H 0.1201610000 0 O0_0 O 0.6042927935 0.1950880047 0.6014080412 O1 -0.3770620000 2 O1_0 O 0.6102425463 0.1259766780 0.6871028164 O1 -0.3770620000 2 C5_0 C 0.5852138588 -0.3555536014 0.6602667954 C3 -0.1201610000 2 H4_0 H 0.5865709634 -0.1443157417 0.7126052296 H 0.1201610000 0 H6_0 H 0.5908609183 -0.5378017779 0.5947852796 H 0.1201610000 0 H5_0 H 0.5764756964 -0.4426771548 0.6958972317 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2489 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 18.2385922955 _cell_length_b 4.1427003709 _cell_length_c 36.6518684831 _cell_angle_alpha 90.0000000000 _cell_angle_beta 58.6781690073 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2657218117 0.8376925112 0.0095780527 S2 -0.0456008000 3 C8_0 C -0.3476329710 0.6641702697 0.0559073456 C3 0.4517458000 2 C11_0 C -0.1955238086 0.8421379978 0.0282573225 C3 0.0995224000 2 N0_0 N -0.4239265321 0.5840125684 0.0587377941 N -0.5066723000 2 C9_0 C -0.3209721261 0.6152560625 0.0849862066 C3 -0.4854364000 2 C1_0 C -0.1058925714 0.9655958400 0.0019839214 C4 -0.1639421000 3 C10_0 C -0.2345279898 0.7190162730 0.0687763999 C3 -0.1193350000 2 C2_0 C -0.5056570755 0.6561427699 0.0913159509 C3 0.4659746000 2 H0_0 H -0.4226732390 0.4711436951 0.0333887393 H 0.3325750000 0 C0_0 C -0.3708411047 0.4606437664 0.1248215114 C2 0.5043514000 1 H1_0 H -0.0737776563 0.9323745897 0.0200247095 H 0.0677642000 0 H2_0 H -0.1041873926 1.2245466375 -0.0049433882 H 0.0677642000 0 H3_0 H -0.0681648072 0.8387064893 -0.0286767339 H 0.0677642000 0 H8_0 H -0.2014113940 0.6914323764 0.0861499219 H 0.1201610000 0 C3_0 C -0.5792344564 0.5542209231 0.0901574113 C3 -0.3694294000 2 C7_0 C -0.5210226591 0.8428980754 0.1268140605 C3 -0.1393062000 2 N2_0 N -0.4112252027 0.3296898695 0.1577963544 N -0.4826460000 1 N1_0 N -0.5720243880 0.3674850954 0.0553342256 N 0.6580224000 2 C4_0 C -0.6623782893 0.6322734278 0.1234369907 C3 -0.0094750000 2 C6_0 C -0.6034889548 0.9172511207 0.1592377623 C3 -0.1201610000 2 H7_0 H -0.4670085790 0.9350797840 0.1284174912 H 0.1201610000 0 O0_0 O -0.6378485385 0.3108049849 0.0540509129 O1 -0.3770620000 2 O1_0 O -0.4993149187 0.2647495855 0.0271437396 O1 -0.3770620000 2 C5_0 C -0.6754224263 0.8104270992 0.1581755022 C3 -0.1201610000 2 H4_0 H -0.7160843694 0.5476477069 0.1210648910 H 0.1201610000 0 H6_0 H -0.6115481912 1.0658533972 0.1855945503 H 0.1201610000 0 H5_0 H -0.7403594345 0.8679662099 0.1838303949 H 0.1201610000 0 H6_1 H -0.1153445320 0.4095583520 -0.0682715295 H 0.1201610000 0 C6_1 C -0.1044984868 0.2547212212 -0.0946954421 C3 -0.1201610000 2 C5_1 C -0.1740853111 0.1540707800 -0.0982221259 C3 -0.1201610000 2 C7_1 C -0.0212687192 0.1664963048 -0.1247677723 C3 -0.1393062000 2 C4_1 C -0.1579698861 -0.0337031019 -0.1327900225 C3 -0.0094750000 2 H5_1 H -0.2395537810 0.2238548903 -0.0745131407 H 0.1201610000 0 C2_1 C -0.0029099237 -0.0264929636 -0.1602557325 C3 0.4659746000 2 H7_1 H 0.0311722778 0.2530406656 -0.1214243259 H 0.1201610000 0 C3_1 C -0.0740819989 -0.1258902413 -0.1636709881 C3 -0.3694294000 2 H4_1 H -0.2097636744 -0.1146926369 -0.1369644458 H 0.1201610000 0 N0_1 N 0.0798061362 -0.1078636337 -0.1908715113 N -0.5066723000 2 N1_1 N -0.0638521590 -0.3278874643 -0.1980611463 N 0.6580224000 2 C8_1 C 0.1541504270 -0.0279679468 -0.1916984120 C3 0.4517458000 2 H0_1 H 0.0836191638 -0.2228902253 -0.2167201396 H 0.3325750000 0 O0_1 O 0.0097741481 -0.4325524408 -0.2247101540 O1 -0.3770620000 2 O1_1 O -0.1280507646 -0.3965480473 -0.2001802652 O1 -0.3770620000 2 S0_1 S 0.2387711340 0.1441589443 -0.2371622625 S2 -0.0456008000 3 C9_1 C 0.1771494177 -0.0766573395 -0.1612154057 C3 -0.4854364000 2 C11_1 C 0.3054660102 0.1462664197 -0.2164408119 C3 0.0995224000 2 C0_1 C 0.1248002211 -0.2307936786 -0.1215283554 C2 0.5043514000 1 C10_1 C 0.2630788565 0.0252302318 -0.1757728422 C3 -0.1193350000 2 C1_1 C 0.3957898141 0.2652912941 -0.2415581301 C4 -0.1639421000 3 N2_1 N 0.0828868670 -0.3621852701 -0.0886965375 N -0.4826460000 1 H8_1 H 0.2935108722 -0.0032375559 -0.1571490501 H 0.1201610000 0 H1_1 H 0.3986842060 0.5252531104 -0.2482436296 H 0.0677642000 0 H2_1 H 0.4343055895 0.1405848792 -0.2723366112 H 0.0677642000 0 H3_1 H 0.4264092115 0.2269962949 -0.2228877959 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2490 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.5449565007 _cell_length_b 3.9111774085 _cell_length_c 37.3424629292 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.6714165141 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5776341260 1.2452388611 -0.3953096400 S2 -0.0456008000 3 C8_0 C 0.6798327816 1.2422873914 -0.4030804748 C3 0.4517458000 2 C11_0 C 0.5853950382 1.4325205050 -0.4384658213 C3 0.0995224000 2 N0_0 N 0.7209761125 1.1345517409 -0.3790057706 N -0.5066723000 2 C9_0 C 0.7181166188 1.3860283577 -0.4382632518 C3 -0.4854364000 2 C1_0 C 0.5130667259 1.5124240994 -0.4497873561 C4 -0.1639421000 3 C10_0 C 0.6636338932 1.4913994166 -0.4578407943 C3 -0.1193350000 2 C2_0 C 0.6966565788 0.9726647127 -0.3450821924 C3 0.4659746000 2 H0_0 H 0.7816857750 1.1860843488 -0.3868274589 H 0.3325750000 0 C0_0 C 0.8013616505 1.4321384061 -0.4521870297 C2 0.5043514000 1 H1_0 H 0.4823741100 1.2811413944 -0.4549386291 H 0.0677642000 0 H2_0 H 0.5304402209 1.6629276839 -0.4757182469 H 0.0677642000 0 H3_0 H 0.4695042993 1.6603881132 -0.4281490031 H 0.0677642000 0 H8_0 H 0.6817080356 1.6097275067 -0.4854182788 H 0.1201610000 0 C3_0 C 0.7522698978 0.9018509809 -0.3245156875 C3 -0.3694294000 2 C7_0 C 0.6169252049 0.8643243049 -0.3284279845 C3 -0.1393062000 2 N2_0 N 0.8703096736 1.4759639450 -0.4642628125 N -0.4826460000 1 N1_0 N 0.8349631757 0.9984358889 -0.3378150270 N 0.6580224000 2 C4_0 C 0.7269586454 0.7383074098 -0.2894231395 C3 -0.0094750000 2 C6_0 C 0.5936289642 0.7042866844 -0.2938881717 C3 -0.1201610000 2 H7_0 H 0.5726624942 0.9019952912 -0.3431405765 H 0.1201610000 0 O0_0 O 0.8600003559 1.1565968775 -0.3687666119 O1 -0.3770620000 2 O1_0 O 0.8802602699 0.9284043991 -0.3186886768 O1 -0.3770620000 2 C5_0 C 0.6482720049 0.6425437682 -0.2736866284 C3 -0.1201610000 2 H4_0 H 0.7717592750 0.6891282623 -0.2752375008 H 0.1201610000 0 H6_0 H 0.5315906177 0.6232861076 -0.2827516927 H 0.1201610000 0 H5_0 H 0.6296539357 0.5191441039 -0.2462952414 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2491 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P -4 2_1 c' _symmetry_Int_Tables_number 114 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 y,-x,-z 4 -y,x,-z 5 -x+1/2,y+1/2,-z+1/2 6 x+1/2,-y+1/2,-z+1/2 7 -y+1/2,-x+1/2,z+1/2 8 y+1/2,x+1/2,z+1/2 _cell_length_a 18.5036640715 _cell_length_b 18.5036640715 _cell_length_c 7.2172788110 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6351208424 0.8336626399 0.0157732603 S2 -0.0456008000 3 C8_0 C 0.7224228274 0.8071770650 0.0634812606 C3 0.4517458000 2 C11_0 C 0.6575533724 0.9245307786 0.0100141832 C3 0.0995224000 2 N0_0 N 0.7468588561 0.7372429074 0.0698490730 N -0.5066723000 2 C9_0 C 0.7675675333 0.8678911609 0.0766770589 C3 -0.4854364000 2 C1_0 C 0.5994178179 0.9785109273 -0.0280119615 C4 -0.1639421000 3 C10_0 C 0.7298696706 0.9342188178 0.0434048530 C3 -0.1193350000 2 C2_0 C 0.7095251111 0.6739070012 0.0932487996 C3 0.4659746000 2 H0_0 H 0.8006090007 0.7279122072 0.0378595075 H 0.3325750000 0 C0_0 C 0.8421186169 0.8617147938 0.1157595998 C2 0.5043514000 1 H1_0 H 0.5461267861 0.9526012212 -0.0314359800 H 0.0677642000 0 H2_0 H 0.6083800723 1.0052093980 -0.1622175290 H 0.0677642000 0 H3_0 H 0.5986732529 1.0209751390 0.0780228950 H 0.0677642000 0 H8_0 H 0.7562627366 0.9867899054 0.0439543510 H 0.1201610000 0 C3_0 C 0.7443756411 0.6058300299 0.0632583048 C3 -0.3694294000 2 C7_0 C 0.6365226680 0.6718883555 0.1502010337 C3 -0.1393062000 2 N2_0 N 0.9038617193 0.8552354099 0.1480807743 N -0.4826460000 1 N1_0 N 0.8174581617 0.6006083366 -0.0011180047 N 0.6580224000 2 C4_0 C 0.7068161967 0.5407375432 0.0912804030 C3 -0.0094750000 2 C6_0 C 0.6005806567 0.6071869890 0.1780643772 C3 -0.1201610000 2 H7_0 H 0.6085974494 0.7222032544 0.1808098526 H 0.1201610000 0 O0_0 O 0.8439918706 0.5399088135 -0.0326536283 O1 -0.3770620000 2 O1_0 O 0.8537626045 0.6579907340 -0.0274623641 O1 -0.3770620000 2 C5_0 C 0.6355794718 0.5408298887 0.1485088421 C3 -0.1201610000 2 H4_0 H 0.7358984133 0.4906322345 0.0665844138 H 0.1201610000 0 H6_0 H 0.5447143695 0.6086670380 0.2264632053 H 0.1201610000 0 H5_0 H 0.6073881736 0.4899690242 0.1717579878 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2492 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1409153002 _cell_length_b 21.7113397348 _cell_length_c 13.4050703921 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.0397931317 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9201804733 0.8683633829 0.5538754503 S2 -0.0456008000 3 C8_0 C -1.1029930239 0.8943996858 0.6590166393 C3 0.4517458000 2 C11_0 C -0.8690994491 0.7947875805 0.6004461940 C3 0.0995224000 2 N0_0 N -1.2138497748 0.9547143911 0.6625035319 N -0.5066723000 2 C9_0 C -1.1228506784 0.8469325077 0.7290018257 C3 -0.4854364000 2 C1_0 C -0.7226589116 0.7464996916 0.5367533160 C4 -0.1639421000 3 C10_0 C -0.9858637087 0.7905219592 0.6948250282 C3 -0.1193350000 2 C2_0 C -1.1364522639 0.9978435752 0.7342463686 C3 0.4659746000 2 H0_0 H -1.3414494738 0.9720822120 0.6016106064 H 0.3325750000 0 C0_0 C -1.2754904859 0.8535921577 0.8208696251 C2 0.5043514000 1 H1_0 H -0.5823239645 0.7134342314 0.5824118983 H 0.0677642000 0 H2_0 H -0.5594145939 0.7666701047 0.4829279602 H 0.0677642000 0 H3_0 H -0.9085127923 0.7205335179 0.4937627182 H 0.0677642000 0 H8_0 H -0.9802081195 0.7485667756 0.7393734249 H 0.1201610000 0 C3_0 C -1.2549380875 1.0596901565 0.7280656771 C3 -0.3694294000 2 C7_0 C -0.9301743209 0.9835400882 0.8173339947 C3 -0.1393062000 2 N2_0 N -1.4040417892 0.8598560345 0.8966139757 N -0.4826460000 1 N1_0 N -1.4620101420 1.0808820565 0.6474055319 N 0.6580224000 2 C4_0 C -1.1733587526 1.1030519737 0.8027808740 C3 -0.0094750000 2 C6_0 C -0.8540263172 1.0269228820 0.8897263801 C3 -0.1201610000 2 H7_0 H -0.8265711919 0.9376377970 0.8237751439 H 0.1201610000 0 O0_0 O -1.5496345679 1.0432050194 0.5794827390 O1 -0.3770620000 2 O1_0 O -1.5509639559 1.1357150507 0.6454187195 O1 -0.3770620000 2 C5_0 C -0.9768328200 1.0872479382 0.8839482756 C3 -0.1201610000 2 H4_0 H -1.2743003932 1.1489943117 0.7938023667 H 0.1201610000 0 H6_0 H -0.6933301526 1.0139814939 0.9523198951 H 0.1201610000 0 H5_0 H -0.9154860031 1.1203758256 0.9425562919 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2493 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.7895350794 _cell_length_b 16.4005357953 _cell_length_c 7.2178534421 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.5792554974 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2557223193 0.4753576967 -0.7908658691 S2 -0.0456008000 3 C8_0 C -0.2306406754 0.3835237517 -0.6895659158 C3 0.4517458000 2 C11_0 C -0.1133848273 0.5176036111 -0.7682001764 C3 0.0995224000 2 N0_0 N -0.3052987598 0.3144727002 -0.6720011053 N -0.5066723000 2 C9_0 C -0.1144166970 0.3863982067 -0.6411240674 C3 -0.4854364000 2 C1_0 C -0.0784568584 0.6037832773 -0.8253216477 C4 -0.1639421000 3 C10_0 C -0.0483785202 0.4625262270 -0.6892660348 C3 -0.1193350000 2 C2_0 C -0.4307277049 0.3049315988 -0.6767032881 C3 0.4659746000 2 H0_0 H -0.2606519088 0.2592637961 -0.6645645966 H 0.3325750000 0 C0_0 C -0.0695925176 0.3211385660 -0.5517042109 C2 0.5043514000 1 H1_0 H -0.1324195252 0.6467704172 -0.7130361826 H 0.0677642000 0 H2_0 H -0.0965282498 0.6203791727 -0.9620759092 H 0.0677642000 0 H3_0 H 0.0250613883 0.6138987011 -0.8444594624 H 0.0677642000 0 H8_0 H 0.0442034044 0.4757757806 -0.6645936118 H 0.1201610000 0 C3_0 C -0.4829680017 0.2253775696 -0.6876671512 C3 -0.3694294000 2 C7_0 C -0.5146294779 0.3718431908 -0.6700455389 C3 -0.1393062000 2 N2_0 N -0.0327608003 0.2680888518 -0.4732375938 N -0.4826460000 1 N1_0 N -0.4081076200 0.1519985075 -0.6964238463 N 0.6580224000 2 C4_0 C -0.6114802914 0.2157100167 -0.6914754274 C3 -0.0094750000 2 C6_0 C -0.6410051617 0.3608461419 -0.6742006064 C3 -0.1201610000 2 H7_0 H -0.4809836485 0.4334018369 -0.6564430171 H 0.1201610000 0 O0_0 O -0.2990859134 0.1563837792 -0.6643390893 O1 -0.3770620000 2 O1_0 O -0.4517326582 0.0860399412 -0.7360215205 O1 -0.3770620000 2 C5_0 C -0.6909357153 0.2824609297 -0.6846421572 C3 -0.1201610000 2 H4_0 H -0.6456155704 0.1538554123 -0.6996671850 H 0.1201610000 0 H6_0 H -0.7015846698 0.4147143349 -0.6673263651 H 0.1201610000 0 H5_0 H -0.7910409918 0.2739958773 -0.6843127758 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2494 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 24.6408135539 _cell_length_b 4.0152593278 _cell_length_c 27.8043934291 _cell_angle_alpha 90.0000000000 _cell_angle_beta 63.5216976010 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4541143745 0.6296021097 -0.3347210916 S2 -0.0456008000 3 C8_0 C 0.5242812895 0.8008251532 -0.3740333454 C3 0.4517458000 2 C11_0 C 0.4342496249 0.6195081790 -0.3869873348 C3 0.0995224000 2 N0_0 N 0.5605476048 0.8844694431 -0.3495596819 N -0.5066723000 2 C9_0 C 0.5324157346 0.8445087597 -0.4267370088 C3 -0.4854364000 2 C1_0 C 0.3733827149 0.4967965613 -0.3783402995 C4 -0.1639421000 3 C10_0 C 0.4807024471 0.7366421009 -0.4333693747 C3 -0.1193350000 2 C2_0 C 0.6206713638 0.8110998004 -0.3660156067 C3 0.4659746000 2 H0_0 H 0.5401236505 0.9832774838 -0.3113232520 H 0.3325750000 0 C0_0 C 0.5827331099 1.0028807854 -0.4679520128 C2 0.5043514000 1 H1_0 H 0.3367872456 0.6311140485 -0.3452462454 H 0.0677642000 0 H2_0 H 0.3677243388 0.2308789977 -0.3678921070 H 0.0677642000 0 H3_0 H 0.3678927171 0.5333282460 -0.4150304308 H 0.0677642000 0 H8_0 H 0.4779341252 0.7525826020 -0.4712494150 H 0.1201610000 0 C3_0 C 0.6508369634 0.9037019185 -0.3343412911 C3 -0.3694294000 2 C7_0 C 0.6554702827 0.6376475996 -0.4142990514 C3 -0.1393062000 2 N2_0 N 0.6234566601 1.1398581363 -0.5024847750 N -0.4826460000 1 N1_0 N 0.6205896295 1.0769095644 -0.2841080073 N 0.6580224000 2 C4_0 C 0.7124240725 0.8274258429 -0.3513997185 C3 -0.0094750000 2 C6_0 C 0.7160222260 0.5664767410 -0.4303202854 C3 -0.1201610000 2 H7_0 H 0.6340823502 0.5542991875 -0.4389382862 H 0.1201610000 0 O0_0 O 0.6497485967 1.1622583709 -0.2593129750 O1 -0.3770620000 2 O1_0 O 0.5643844765 1.1387492314 -0.2659401769 O1 -0.3770620000 2 C5_0 C 0.7452432766 0.6615927801 -0.3991573112 C3 -0.1201610000 2 H4_0 H 0.7326033209 0.9034208538 -0.3254376516 H 0.1201610000 0 H6_0 H 0.7415035011 0.4312634908 -0.4676944612 H 0.1201610000 0 H5_0 H 0.7928943749 0.6017856022 -0.4128921492 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2495 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4434412754 _cell_length_b 8.3615643775 _cell_length_c 14.4914261610 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.3782220125 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6380352144 0.2977994759 0.4868443574 S2 -0.0456008000 3 C8_0 C -0.5628021473 0.3234605310 0.5665049222 C3 0.4517458000 2 C11_0 C -0.7753599189 0.4032997268 0.5679097870 C3 0.0995224000 2 N0_0 N -0.4424582588 0.2732406666 0.5517257868 N -0.5066723000 2 C9_0 C -0.6430374888 0.4124980869 0.6532719099 C3 -0.4854364000 2 C1_0 C -0.8861762400 0.4222439312 0.5409371363 C4 -0.1639421000 3 C10_0 C -0.7630436564 0.4566063011 0.6526957523 C3 -0.1193350000 2 C2_0 C -0.3505882023 0.1805552018 0.4786500185 C3 0.4659746000 2 H0_0 H -0.4120669378 0.3083331144 0.6066670604 H 0.3325750000 0 C0_0 C -0.6026410597 0.4523611280 0.7293840143 C2 0.5043514000 1 H1_0 H -0.9469557278 0.3137364245 0.5577561750 H 0.0677642000 0 H2_0 H -0.8531834224 0.4506096887 0.4594997868 H 0.0677642000 0 H3_0 H -0.9486704163 0.5204851489 0.5856107027 H 0.0677642000 0 H8_0 H -0.8359850809 0.5273053758 0.7134174819 H 0.1201610000 0 C3_0 C -0.2324482889 0.1439700116 0.4863420080 C3 -0.3694294000 2 C7_0 C -0.3653024667 0.1156132923 0.3943712997 C3 -0.1393062000 2 N2_0 N -0.5631551372 0.4822948367 0.7896826658 N -0.4826460000 1 N1_0 N -0.2073153796 0.1984662595 0.5695026049 N 0.6580224000 2 C4_0 C -0.1360259810 0.0494324305 0.4118588116 C3 -0.0094750000 2 C6_0 C -0.2691980256 0.0230791005 0.3219166069 C3 -0.1201610000 2 H7_0 H -0.4533188668 0.1356729621 0.3847965510 H 0.1201610000 0 O0_0 O -0.1107790308 0.1463794622 0.5793890148 O1 -0.3770620000 2 O1_0 O -0.2827222628 0.2998884213 0.6318854580 O1 -0.3770620000 2 C5_0 C -0.1533907866 -0.0100347707 0.3297092592 C3 -0.1201610000 2 H4_0 H -0.0488393377 0.0240055283 0.4216914487 H 0.1201610000 0 H6_0 H -0.2855828736 -0.0236015813 0.2583635052 H 0.1201610000 0 H5_0 H -0.0788226699 -0.0843689614 0.2727628196 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2496 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.5365820224 _cell_length_b 9.3654743277 _cell_length_c 14.0648875539 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.4627237380 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1296817833 0.8633485225 -0.7713912494 S2 -0.0456008000 3 C8_0 C -0.2077018534 1.0413464246 -0.7522904477 C3 0.4517458000 2 C11_0 C -0.1460042297 0.8218084500 -0.6515692635 C3 0.0995224000 2 N0_0 N -0.2336411759 1.1355974240 -0.8283336513 N -0.5066723000 2 C9_0 C -0.2419464516 1.0670062069 -0.6549096385 C3 -0.4854364000 2 C1_0 C -0.0944398059 0.6734542631 -0.6162404089 C4 -0.1639421000 3 C10_0 C -0.2053036330 0.9410574921 -0.5986348477 C3 -0.1193350000 2 C2_0 C -0.0911874075 1.2645481833 -0.8363958909 C3 0.4659746000 2 H0_0 H -0.3701003497 1.1099781810 -0.8844409594 H 0.3325750000 0 C0_0 C -0.3150098188 1.2010088653 -0.6155813229 C2 0.5043514000 1 H1_0 H 0.1427209409 0.6504450090 -0.6095722677 H 0.0677642000 0 H2_0 H -0.1895259516 0.5920736519 -0.6634263022 H 0.0677642000 0 H3_0 H -0.1928104514 0.6607194269 -0.5457574147 H 0.0677642000 0 H8_0 H -0.2314089515 0.9385665100 -0.5218546109 H 0.1201610000 0 C3_0 C -0.1464665530 1.3623279091 -0.9126703575 C3 -0.3694294000 2 C7_0 C 0.1252348208 1.3061405354 -0.7691415406 C3 -0.1393062000 2 N2_0 N -0.3756890744 1.3115569266 -0.5820716609 N -0.4826460000 1 N1_0 N -0.3541895860 1.3324736792 -0.9873443888 N 0.6580224000 2 C4_0 C 0.0024359312 1.4939361122 -0.9176740260 C3 -0.0094750000 2 C6_0 C 0.2697705991 1.4354366247 -0.7753548836 C3 -0.1201610000 2 H7_0 H 0.1799603221 1.2333521258 -0.7115249613 H 0.1201610000 0 O0_0 O -0.5073824728 1.2202213566 -0.9827454263 O1 -0.3770620000 2 O1_0 O -0.3788231147 1.4173459706 -1.0551550195 O1 -0.3770620000 2 C5_0 C 0.2078980353 1.5318548541 -0.8493291665 C3 -0.1201610000 2 H4_0 H -0.0540700963 1.5644471074 -0.9763919259 H 0.1201610000 0 H6_0 H 0.4349724916 1.4607570746 -0.7212552474 H 0.1201610000 0 H5_0 H 0.3240078743 1.6333089916 -0.8539767721 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2497 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 16.4098724822 _cell_length_b 14.6663037342 _cell_length_c 11.5121017752 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.5295456693 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0125042051 0.3053497942 -0.5036019464 S2 -0.0456008000 3 C8_0 C -0.0716036625 0.2469798756 -0.4378585219 C3 0.4517458000 2 C11_0 C 0.0349276274 0.2060417598 -0.5287366979 C3 0.0995224000 2 N0_0 N -0.1261709140 0.2822803591 -0.3900937935 N -0.5066723000 2 C9_0 C -0.0557449261 0.1529118851 -0.4383157628 C3 -0.4854364000 2 C1_0 C 0.1017039625 0.2089147288 -0.5803383442 C4 -0.1639421000 3 C10_0 C 0.0049716098 0.1315889366 -0.4895522558 C3 -0.1193350000 2 C2_0 C -0.1474610186 0.3697144157 -0.3726032304 C3 0.4659746000 2 H0_0 H -0.1558401599 0.2354638825 -0.3541879548 H 0.3325750000 0 C0_0 C -0.0961026970 0.0889750991 -0.3905713153 C2 0.5043514000 1 H1_0 H 0.1711754641 0.2359261904 -0.5042851532 H 0.0677642000 0 H2_0 H 0.0758877932 0.2511250205 -0.6711823469 H 0.0677642000 0 H3_0 H 0.1123660026 0.1397752694 -0.6064729954 H 0.0677642000 0 H8_0 H 0.0277774966 0.0629700596 -0.4945560297 H 0.1201610000 0 C3_0 C -0.1996058453 0.3854073677 -0.3052402082 C3 -0.3694294000 2 C7_0 C -0.1202432383 0.4475957741 -0.4166661600 C3 -0.1393062000 2 N2_0 N -0.1306638269 0.0380635415 -0.3496385421 N -0.4826460000 1 N1_0 N -0.2324462010 0.3121164201 -0.2568757241 N 0.6580224000 2 C4_0 C -0.2208368389 0.4742867235 -0.2828260786 C3 -0.0094750000 2 C6_0 C -0.1425287087 0.5344555834 -0.3945520040 C3 -0.1201610000 2 H7_0 H -0.0829393231 0.4396822144 -0.4716329588 H 0.1201610000 0 O0_0 O -0.2210450332 0.2300950498 -0.2817398735 O1 -0.3770620000 2 O1_0 O -0.2713246798 0.3298342590 -0.1908683662 O1 -0.3770620000 2 C5_0 C -0.1922926620 0.5488971533 -0.3266412724 C3 -0.1201610000 2 H4_0 H -0.2613818410 0.4824339030 -0.2322778034 H 0.1201610000 0 H6_0 H -0.1222118980 0.5925107649 -0.4333128762 H 0.1201610000 0 H5_0 H -0.2099768372 0.6174765042 -0.3102253890 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2498 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.6143688533 _cell_length_b 15.2853848354 _cell_length_c 7.4015544599 _cell_angle_alpha 90.0000000000 _cell_angle_beta 122.1613418793 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5289588061 0.8606226445 -0.6361069816 S2 -0.0456008000 3 C8_0 C -0.4909371320 0.7513253907 -0.6251775114 C3 0.4517458000 2 C11_0 C -0.6862504786 0.8383742018 -0.7403500424 C3 0.0995224000 2 N0_0 N -0.3736704325 0.7172750919 -0.5483192852 N -0.5066723000 2 C9_0 C -0.5983672606 0.6994601391 -0.7010916590 C3 -0.4854364000 2 C1_0 C -0.7747339109 0.9121563023 -0.7892542276 C4 -0.1639421000 3 C10_0 C -0.7080523829 0.7502035419 -0.7651835661 C3 -0.1193350000 2 C2_0 C -0.2609206043 0.7575055395 -0.4768769661 C3 0.4659746000 2 H0_0 H -0.3639666863 0.6498938011 -0.5309553409 H 0.3325750000 0 C0_0 C -0.5990392916 0.6077256568 -0.7206427296 C2 0.5043514000 1 H1_0 H -0.7787829667 0.9562560179 -0.9101060212 H 0.0677642000 0 H2_0 H -0.7458768580 0.9515030027 -0.6460716959 H 0.0677642000 0 H3_0 H -0.8693002968 0.8873457951 -0.8490775276 H 0.0677642000 0 H8_0 H -0.7999163776 0.7210490692 -0.8284683175 H 0.1201610000 0 C3_0 C -0.1471044249 0.7076124618 -0.3779707843 C3 -0.3694294000 2 C7_0 C -0.2494111835 0.8485866156 -0.4960840340 C3 -0.1393062000 2 N2_0 N -0.6020210869 0.5318393548 -0.7443374079 N -0.4826460000 1 N1_0 N -0.1451840914 0.6142007493 -0.3581970357 N 0.6580224000 2 C4_0 C -0.0306408339 0.7490939057 -0.2947431998 C3 -0.0094750000 2 C6_0 C -0.1337474015 0.8877955750 -0.4151737567 C3 -0.1201610000 2 H7_0 H -0.3320568624 0.8898215663 -0.5832769086 H 0.1201610000 0 O0_0 O -0.2478604763 0.5734666337 -0.4345680968 O1 -0.3770620000 2 O1_0 O -0.0429969578 0.5747150763 -0.2666270031 O1 -0.3770620000 2 C5_0 C -0.0227878077 0.8385553570 -0.3105483055 C3 -0.1201610000 2 H4_0 H 0.0523489002 0.7079399369 -0.2184235361 H 0.1201610000 0 H6_0 H -0.1293889447 0.9579163587 -0.4367667706 H 0.1201610000 0 H5_0 H 0.0672939195 0.8707771072 -0.2463680125 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2499 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 7.0895124513 _cell_length_b 17.2951925803 _cell_length_c 9.8989897407 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2119999983 0.9228062684 0.6300887261 S2 -0.0456008000 3 C8_0 C -0.2350712436 0.8255862598 0.5946173819 C3 0.4517458000 2 C11_0 C -0.1536746104 0.9065308672 0.7977856400 C3 0.0995224000 2 N0_0 N -0.2885886009 0.7929922528 0.4742443403 N -0.5066723000 2 C9_0 C -0.1939063263 0.7817812317 0.7105175713 C3 -0.4854364000 2 C1_0 C -0.1110487072 0.9726111315 0.8891522839 C4 -0.1639421000 3 C10_0 C -0.1500275730 0.8290502373 0.8246185561 C3 -0.1193350000 2 C2_0 C -0.3452356026 0.8251141685 0.3544772585 C3 0.4659746000 2 H0_0 H -0.2939193777 0.7330565965 0.4699650007 H 0.3325750000 0 C0_0 C -0.1927919255 0.7002636150 0.7117205034 C2 0.5043514000 1 H1_0 H -0.2341797890 1.0100576952 0.9057823105 H 0.0677642000 0 H2_0 H -0.0006564940 1.0099489852 0.8467278681 H 0.0677642000 0 H3_0 H -0.0631811704 0.9504821120 0.9870898903 H 0.0677642000 0 H8_0 H -0.1146119127 0.8065957597 0.9238638497 H 0.1201610000 0 C3_0 C -0.3996904868 0.7765753981 0.2434188174 C3 -0.3694294000 2 C7_0 C -0.3527976381 0.9057299731 0.3316430639 C3 -0.1393062000 2 N2_0 N -0.1890801165 0.6325247560 0.7118740401 N -0.4826460000 1 N1_0 N -0.3985540089 0.6937456717 0.2512175320 N 0.6580224000 2 C4_0 C -0.4577309983 0.8091747318 0.1201872297 C3 -0.0094750000 2 C6_0 C -0.4103714933 0.9365836244 0.2094910441 C3 -0.1201610000 2 H7_0 H -0.3116817176 0.9453797386 0.4114374273 H 0.1201610000 0 O0_0 O -0.3467377260 0.6615748496 0.3602806726 O1 -0.3770620000 2 O1_0 O -0.4487206105 0.6548384406 0.1514057762 O1 -0.3770620000 2 C5_0 C -0.4650189443 0.8881699574 0.1023884026 C3 -0.1201610000 2 H4_0 H -0.4954161892 0.7698933199 0.0390961960 H 0.1201610000 0 H6_0 H -0.4095493399 0.9992988030 0.1975183316 H 0.1201610000 0 H5_0 H -0.5105420804 0.9119046750 0.0058459228 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2500 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.4030412459 _cell_length_b 11.4182399808 _cell_length_c 23.7970545842 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.7778525380 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9281991716 0.9209769691 -0.3165488290 S2 -0.0456008000 3 C8_0 C -1.1445688490 0.8370689581 -0.3611823141 C3 0.4517458000 2 C11_0 C -0.8936593995 1.0339440477 -0.3644161757 C3 0.0995224000 2 N0_0 N -1.2478365966 0.7269636687 -0.3448759479 N -0.5066723000 2 C9_0 C -1.1872119983 0.8954926819 -0.4121202106 C3 -0.4854364000 2 C1_0 C -0.7248358525 1.1428887396 -0.3496841398 C4 -0.1639421000 3 C10_0 C -1.0425679922 1.0075316375 -0.4134162439 C3 -0.1193350000 2 C2_0 C -1.1585665290 0.6233483309 -0.3689871415 C3 0.4659746000 2 H0_0 H -1.3806531545 0.7172271563 -0.3096223365 H 0.3325750000 0 C0_0 C -1.3541971838 0.8486396570 -0.4574854196 C2 0.5043514000 1 H1_0 H -0.5190930710 1.1237364265 -0.3254731793 H 0.0677642000 0 H2_0 H -0.8632787487 1.2028411555 -0.3240301893 H 0.0677642000 0 H3_0 H -0.6587096030 1.1886372807 -0.3883673562 H 0.0677642000 0 H8_0 H -1.0557958708 1.0668617548 -0.4490935420 H 0.1201610000 0 C3_0 C -1.2712205533 0.5123983434 -0.3505885674 C3 -0.3694294000 2 C7_0 C -0.9460269498 0.6222593303 -0.4135721621 C3 -0.1393062000 2 N2_0 N -1.4902509053 0.8096847834 -0.4953267561 N -0.4826460000 1 N1_0 N -1.4806707148 0.5011582210 -0.3046471676 N 0.6580224000 2 C4_0 C -1.1808036817 0.4082533065 -0.3775232654 C3 -0.0094750000 2 C6_0 C -0.8562385305 0.5188957195 -0.4386925837 C3 -0.1201610000 2 H7_0 H -0.8497930608 0.7046924986 -0.4279925177 H 0.1201610000 0 O0_0 O -1.5650476688 0.5924223767 -0.2785745430 O1 -0.3770620000 2 O1_0 O -1.5742331400 0.4020622019 -0.2912181129 O1 -0.3770620000 2 C5_0 C -0.9764832196 0.4104527801 -0.4215983389 C3 -0.1201610000 2 H4_0 H -1.2782788081 0.3267101977 -0.3623528637 H 0.1201610000 0 H6_0 H -0.6894467697 0.5227649790 -0.4725558093 H 0.1201610000 0 H5_0 H -0.9087151776 0.3300191753 -0.4427422048 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2501 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 36.1367578274 _cell_length_b 4.4269627597 _cell_length_c 15.6993283242 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.2679601544 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6544449725 1.6254382214 0.1436416876 S2 -0.0456008000 3 C8_0 C 0.6450504305 1.5769052214 0.0416039876 C3 0.4517458000 2 C11_0 C 0.6939183968 1.3871642774 0.1190720604 C3 0.0995224000 2 N0_0 N 0.6168049418 1.7093421160 0.0097632635 N -0.5066723000 2 C9_0 C 0.6716061683 1.3773245066 -0.0091608614 C3 -0.4854364000 2 C1_0 C 0.7165083284 1.3199174452 0.1849581207 C4 -0.1639421000 3 C10_0 C 0.6990429355 1.2727448237 0.0361164362 C3 -0.1193350000 2 C2_0 C 0.5886127202 1.9104766587 0.0454852962 C3 0.4659746000 2 H0_0 H 0.6166817716 1.6620649932 -0.0549675428 H 0.3325750000 0 C0_0 C 0.6700654122 1.2864639095 -0.0941081376 C2 0.5043514000 1 H1_0 H 0.7407297882 1.1751211870 0.1545924364 H 0.0677642000 0 H2_0 H 0.6992805249 1.1998466973 0.2420949128 H 0.0677642000 0 H3_0 H 0.7275530696 1.5261548106 0.2089430393 H 0.0677642000 0 H8_0 H 0.7213282192 1.1115078604 0.0080384059 H 0.1201610000 0 C3_0 C 0.5650985117 2.0343447514 -0.0076722360 C3 -0.3694294000 2 C7_0 C 0.5809307802 2.0077534199 0.1336929256 C3 -0.1393062000 2 N2_0 N 0.6680608083 1.2087289660 -0.1642438683 N -0.4826460000 1 N1_0 N 0.5697608707 1.9601323447 -0.0988457983 N 0.6580224000 2 C4_0 C 0.5357798529 2.2384740385 0.0278200656 C3 -0.0094750000 2 C6_0 C 0.5520530660 2.2114092545 0.1669857564 C3 -0.1201610000 2 H7_0 H 0.5973789118 1.9200430097 0.1779338721 H 0.1201610000 0 O0_0 O 0.5927659416 1.7528644017 -0.1324339430 O1 -0.3770620000 2 O1_0 O 0.5507640575 2.0999156923 -0.1427642925 O1 -0.3770620000 2 C5_0 C 0.5289586239 2.3282678695 0.1143874854 C3 -0.1201610000 2 H4_0 H 0.5189043360 2.3204745523 -0.0161139445 H 0.1201610000 0 H6_0 H 0.5475705963 2.2768023469 0.2355492750 H 0.1201610000 0 H5_0 H 0.5061813531 2.4879451454 0.1408951656 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2502 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.5154818281 _cell_length_b 4.1776686225 _cell_length_c 27.0282084102 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.4388776214 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4668730415 1.0967850192 -0.1509641211 S2 -0.0456008000 3 C8_0 C 0.5387637674 1.2807140079 -0.1259883308 C3 0.4517458000 2 C11_0 C 0.4531940809 1.0970883194 -0.0916021496 C3 0.0995224000 2 N0_0 N 0.5715123844 1.3613953908 -0.1599021260 N -0.5066723000 2 C9_0 C 0.5522977369 1.3358030678 -0.0726176455 C3 -0.4854364000 2 C1_0 C 0.3941287268 0.9602598864 -0.0865269382 C4 -0.1639421000 3 C10_0 C 0.5030554796 1.2284015190 -0.0537380977 C3 -0.1193350000 2 C2_0 C 0.6310136598 1.2681540111 -0.1570940113 C3 0.4659746000 2 H0_0 H 0.5473274636 1.4641401974 -0.1951743062 H 0.3325750000 0 C0_0 C 0.6059633684 1.4952923827 -0.0404683852 C2 0.5043514000 1 H1_0 H 0.3539400955 1.0083002829 -0.1212861259 H 0.0677642000 0 H2_0 H 0.3839387728 1.0607123518 -0.0525592871 H 0.0677642000 0 H3_0 H 0.3975423472 0.6986809033 -0.0818172164 H 0.0677642000 0 H8_0 H 0.5048571761 1.2532687047 -0.0132657784 H 0.1201610000 0 C3_0 C 0.6567572181 1.3443824723 -0.1977874878 C3 -0.3694294000 2 C7_0 C 0.6692798403 1.0907389579 -0.1143882042 C3 -0.1393062000 2 N2_0 N 0.6492398670 1.6302975688 -0.0125926623 N -0.4826460000 1 N1_0 N 0.6231403309 1.5276598122 -0.2425949418 N 0.6580224000 2 C4_0 C 0.7170416095 1.2390045808 -0.1952132725 C3 -0.0094750000 2 C6_0 C 0.7285559403 0.9905535844 -0.1123557293 C3 -0.1201610000 2 H7_0 H 0.6515100048 1.0279786613 -0.0826519682 H 0.1201610000 0 O0_0 O 0.5668446600 1.6056948537 -0.2486333300 O1 -0.3770620000 2 O1_0 O 0.6494589236 1.6069558381 -0.2749359860 O1 -0.3770620000 2 C5_0 C 0.7526534161 1.0619380286 -0.1531903866 C3 -0.1201610000 2 H4_0 H 0.7345220708 1.2994314016 -0.2272232324 H 0.1201610000 0 H6_0 H 0.7564017900 0.8548745603 -0.0784458550 H 0.1201610000 0 H5_0 H 0.7988418015 0.9796143357 -0.1522414053 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2503 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_1' _symmetry_Int_Tables_number 76 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -y,x,z+1/4 4 y,-x,z+3/4 _cell_length_a 5.7600839364 _cell_length_b 5.7600839364 _cell_length_c 36.7664352215 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9716492033 -0.8382601049 -0.4935086135 S2 -0.0456008000 3 C8_0 C -0.7424587196 -1.0193345124 -0.4828596297 C3 0.4517458000 2 C11_0 C -1.0472964543 -1.0005770218 -0.5317019206 C3 0.0995224000 2 N0_0 N -0.5895731844 -0.9979739197 -0.4545135125 N -0.5066723000 2 C9_0 C -0.7271436924 -1.2003933359 -0.5083518866 C3 -0.4854364000 2 C1_0 C -1.2469821767 -0.9318512258 -0.5550905830 C4 -0.1639421000 3 C10_0 C -0.9013243981 -1.1859451088 -0.5358765925 C3 -0.1193350000 2 C2_0 C -0.5713762151 -0.8399148041 -0.4269136224 C3 0.4659746000 2 H0_0 H -0.4590758315 -1.1219454021 -0.4529029598 H 0.3325750000 0 C0_0 C -0.5526868987 -1.3710807100 -0.5066957050 C2 0.5043514000 1 H1_0 H -1.2105912185 -0.7703077308 -0.5699128066 H 0.0677642000 0 H2_0 H -1.4054812940 -0.9032242858 -0.5392120484 H 0.0677642000 0 H3_0 H -1.2788895286 -1.0679880094 -0.5752694426 H 0.0677642000 0 H8_0 H -0.9160706007 -1.3102181446 -0.5580391999 H 0.1201610000 0 C3_0 C -0.3861121168 -0.8590149474 -0.4009257790 C3 -0.3694294000 2 C7_0 C -0.7279687755 -0.6533014868 -0.4220106493 C3 -0.1393062000 2 N2_0 N -0.4038452355 -1.5091326423 -0.5046903047 N -0.4826460000 1 N1_0 N -0.2077494284 -1.0317196163 -0.4036408584 N 0.6580224000 2 C4_0 C -0.3698251532 -0.7041802287 -0.3714090445 C3 -0.0094750000 2 C6_0 C -0.7088181262 -0.5025619611 -0.3929073441 C3 -0.1201610000 2 H7_0 H -0.8691563761 -0.6261027857 -0.4411759111 H 0.1201610000 0 O0_0 O -0.2210334873 -1.1876276483 -0.4279229472 O1 -0.3770620000 2 O1_0 O -0.0400280825 -1.0240445873 -0.3821169285 O1 -0.3770620000 2 C5_0 C -0.5311367892 -0.5291805327 -0.3670136837 C3 -0.1201610000 2 H4_0 H -0.2263575815 -0.7275276730 -0.3524970069 H 0.1201610000 0 H6_0 H -0.8341886110 -0.3614566279 -0.3904519029 H 0.1201610000 0 H5_0 H -0.5194768140 -0.4126638304 -0.3437480860 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2504 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2739327692 _cell_length_b 22.6502997543 _cell_length_c 8.4140228596 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.6004254704 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8153427143 0.5365632662 0.5762470044 S2 -0.0456008000 3 C8_0 C -1.0229083193 0.5128784493 0.7709139821 C3 0.4517458000 2 C11_0 C -0.9020858021 0.6090466231 0.6063335288 C3 0.0995224000 2 N0_0 N -1.0600880153 0.4567975751 0.8399148108 N -0.5066723000 2 C9_0 C -1.1549879978 0.5605641286 0.8569049124 C3 -0.4854364000 2 C1_0 C -0.7829926699 0.6552873638 0.4714791832 C4 -0.1639421000 3 C10_0 C -1.0838354247 0.6146224764 0.7610901390 C3 -0.1193350000 2 C2_0 C -0.9618081299 0.4043346238 0.7737727261 C3 0.4659746000 2 H0_0 H -1.1906494117 0.4510174172 0.9618404183 H 0.3325750000 0 C0_0 C -1.3348449699 0.5551199381 1.0218519659 C2 0.5043514000 1 H1_0 H -0.8804078722 0.6765169268 0.4196268872 H 0.0677642000 0 H2_0 H -0.6476753781 0.6365504776 0.3574464365 H 0.0677642000 0 H3_0 H -0.7292232514 0.6899018287 0.5317079467 H 0.0677642000 0 H8_0 H -1.1675335394 0.6560330886 0.8070060453 H 0.1201610000 0 C3_0 C -1.0325247202 0.3513627194 0.8787063599 C3 -0.3694294000 2 C7_0 C -0.7896207309 0.3984846970 0.6024798651 C3 -0.1393062000 2 N2_0 N -1.4819730138 0.5504304468 1.1607795644 N -0.4826460000 1 N1_0 N -1.2127807026 0.3497506078 1.0498975483 N 0.6580224000 2 C4_0 C -0.9272768363 0.2975659521 0.8151984477 C3 -0.0094750000 2 C6_0 C -0.6923221537 0.3448571785 0.5404658051 C3 -0.1201610000 2 H7_0 H -0.7325565981 0.4365191605 0.5143296762 H 0.1201610000 0 O0_0 O -1.3158667920 0.3966106194 1.1132002971 O1 -0.3770620000 2 O1_0 O -1.2661474135 0.3020854618 1.1336393506 O1 -0.3770620000 2 C5_0 C -0.7582996433 0.2939446964 0.6479375869 C3 -0.1201610000 2 H4_0 H -0.9853024253 0.2593089687 0.9022215876 H 0.1201610000 0 H6_0 H -0.5623093157 0.3426542293 0.4062704429 H 0.1201610000 0 H5_0 H -0.6764124640 0.2522783272 0.5997203380 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2505 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 4.9744935139 _cell_length_b 12.0777396125 _cell_length_c 10.4475271988 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.5052349316 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7246635934 0.2576434262 0.1395890025 S2 -0.0456008000 3 C8_0 C -0.5267978308 0.2841628403 0.2581601736 C3 0.4517458000 2 C11_0 C -0.6622128006 0.1163121450 0.1408411529 C3 0.0995224000 2 N0_0 N -0.4695967045 0.3858666746 0.3048584380 N -0.5066723000 2 C9_0 C -0.4195841968 0.1849259534 0.2994350688 C3 -0.4854364000 2 C1_0 C -0.7858355906 0.0425641886 0.0509118396 C4 -0.1639421000 3 C10_0 C -0.4979168366 0.0906112190 0.2307801784 C3 -0.1193350000 2 C2_0 C -0.5366097804 0.4909608434 0.2714388864 C3 0.4659746000 2 H0_0 H -0.3383047189 0.3877733914 0.3734652213 H 0.3325750000 0 C0_0 C -0.2519154881 0.1820309253 0.3969455460 C2 0.5043514000 1 H1_0 H -0.7429619766 0.0715982131 -0.0498084987 H 0.0677642000 0 H2_0 H -1.0081540077 0.0380104443 0.0758269287 H 0.0677642000 0 H3_0 H -0.7060876392 -0.0417981140 0.0539961727 H 0.0677642000 0 H8_0 H -0.4315018330 0.0067615353 0.2479376573 H 0.1201610000 0 C3_0 C -0.4187776463 0.5844956115 0.3273152556 C3 -0.3694294000 2 C7_0 C -0.7177030865 0.5144462440 0.1826271377 C3 -0.1393062000 2 N2_0 N -0.1145510814 0.1826580914 0.4789861963 N -0.4826460000 1 N1_0 N -0.2333324633 0.5732679876 0.4191449022 N 0.6580224000 2 C4_0 C -0.4796360323 0.6932369224 0.2928310497 C3 -0.0094750000 2 C6_0 C -0.7751932619 0.6222254343 0.1504932560 C3 -0.1201610000 2 H7_0 H -0.8184103926 0.4479454905 0.1378828274 H 0.1201610000 0 O0_0 O -0.1709697533 0.4771464097 0.4547843240 O1 -0.3770620000 2 O1_0 O -0.1368800624 0.6576136965 0.4635002949 O1 -0.3770620000 2 C5_0 C -0.6562794474 0.7126252678 0.2052461438 C3 -0.1201610000 2 H4_0 H -0.3808362511 0.7602839943 0.3374615385 H 0.1201610000 0 H6_0 H -0.9158253894 0.6363182161 0.0816058138 H 0.1201610000 0 H5_0 H -0.7038069909 0.7965805221 0.1781708234 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2506 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 19.7289646739 _cell_length_b 9.4158127253 _cell_length_c 17.5085644788 _cell_angle_alpha 90.0000000000 _cell_angle_beta 132.5735732836 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1304264403 0.1293793663 0.5130682564 S2 -0.0456008000 3 C8_0 C -0.1371715993 0.3084879651 0.5277332770 C3 0.4517458000 2 C11_0 C -0.1228084728 0.0832381876 0.6144159389 C3 0.0995224000 2 N0_0 N -0.1535421216 0.4061962797 0.4576602538 N -0.5066723000 2 C9_0 C -0.1316751523 0.3315039483 0.6106951625 C3 -0.4854364000 2 C1_0 C -0.1224217380 -0.0690401108 0.6383378362 C4 -0.1639421000 3 C10_0 C -0.1223511376 0.2021646240 0.6600216106 C3 -0.1193350000 2 C2_0 C -0.1086232528 0.5327654302 0.4813871990 C3 0.4659746000 2 H0_0 H -0.2071044988 0.3884812347 0.3798959074 H 0.3325750000 0 C0_0 C -0.1445777495 0.4664187606 0.6344439908 C2 0.5043514000 1 H1_0 H -0.0683103293 -0.1308168448 0.6511235883 H 0.0677642000 0 H2_0 H -0.1881793685 -0.1210539032 0.5745995404 H 0.0677642000 0 H3_0 H -0.1120674902 -0.0763159608 0.7081061508 H 0.0677642000 0 H8_0 H -0.1189847914 0.1986802693 0.7246597581 H 0.1201610000 0 C3_0 C -0.1415864323 0.6394648851 0.4048865594 C3 -0.3694294000 2 C7_0 C -0.0248593547 0.5614953457 0.5832573383 C3 -0.1393062000 2 N2_0 N -0.1577696914 0.5783266531 0.6514150179 N -0.4826460000 1 N1_0 N -0.2237652092 0.6210788393 0.2977616149 N 0.6580224000 2 C4_0 C -0.0943466899 0.7691011575 0.4322273339 C3 -0.0094750000 2 C6_0 C 0.0216556902 0.6878985459 0.6085229987 C3 -0.1201610000 2 H7_0 H 0.0037005239 0.4805242011 0.6424856507 H 0.1201610000 0 O0_0 O -0.2732203242 0.5128350601 0.2708967480 O1 -0.3770620000 2 O1_0 O -0.2448027027 0.7130135333 0.2335306844 O1 -0.3770620000 2 C5_0 C -0.0137572041 0.7941378395 0.5332366799 C3 -0.1201610000 2 H4_0 H -0.1243898491 0.8485919179 0.3716766797 H 0.1201610000 0 H6_0 H 0.0865526248 0.7032615485 0.6881106344 H 0.1201610000 0 H5_0 H 0.0228116296 0.8943257423 0.5546537370 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2507 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.2796686475 _cell_length_b 13.3068527301 _cell_length_c 45.0206683137 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.5143970663 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6396056278 0.0094315430 -0.6658152769 S2 -0.0456008000 3 C8_0 C -0.8017627116 0.0167859652 -0.6444451320 C3 0.4517458000 2 C11_0 C -0.7619209421 0.0240994421 -0.6991212382 C3 0.0995224000 2 N0_0 N -0.7969490581 0.0093630407 -0.6140302688 N -0.5066723000 2 C9_0 C -0.9465468449 0.0303614861 -0.6629918140 C3 -0.4854364000 2 C1_0 C -0.6877674476 0.0231650241 -0.7280583410 C4 -0.1639421000 3 C10_0 C -0.9209652495 0.0347224780 -0.6938941502 C3 -0.1193350000 2 C2_0 C -0.6708184598 -0.0028754730 -0.5922839998 C3 0.4659746000 2 H0_0 H -0.9067265447 0.0158804608 -0.6049303026 H 0.3325750000 0 C0_0 C -1.0995476535 0.0362345144 -0.6519072133 C2 0.5043514000 1 H1_0 H -0.5769779106 0.0690565594 -0.7270953849 H 0.0677642000 0 H2_0 H -0.7735805031 0.0544644472 -0.7457599346 H 0.0677642000 0 H3_0 H -0.6566203381 -0.0536939399 -0.7345390194 H 0.0677642000 0 H8_0 H -1.0192281119 0.0459616819 -0.7114227710 H 0.1201610000 0 C3_0 C -0.7008371843 -0.0096473913 -0.5614870136 C3 -0.3694294000 2 C7_0 C -0.5070459138 -0.0082858766 -0.5984466150 C3 -0.1393062000 2 N2_0 N -1.2263267720 0.0393319937 -0.6424529462 N -0.4826460000 1 N1_0 N -0.8594784499 0.0003514385 -0.5515912686 N 0.6580224000 2 C4_0 C -0.5728950772 -0.0259621683 -0.5391617799 C3 -0.0094750000 2 C6_0 C -0.3827674998 -0.0223898180 -0.5760750387 C3 -0.1201610000 2 H7_0 H -0.4731353465 0.0002345652 -0.6210382833 H 0.1201610000 0 O0_0 O -0.8754754008 0.0020240096 -0.5243042679 O1 -0.3770620000 2 O1_0 O -0.9808200382 0.0077451599 -0.5708309386 O1 -0.3770620000 2 C5_0 C -0.4144956353 -0.0330251012 -0.5461336057 C3 -0.1201610000 2 H4_0 H -0.6045116184 -0.0323810345 -0.5163485669 H 0.1201610000 0 H6_0 H -0.2583867876 -0.0244704646 -0.5819741584 H 0.1201610000 0 H5_0 H -0.3152662802 -0.0446330791 -0.5287321890 H 0.1201610000 0 H6_1 H -0.4402126823 -0.2089197819 -0.6681576486 H 0.1201610000 0 C6_1 C -0.3138625615 -0.2122803676 -0.6729224154 C3 -0.1201610000 2 C5_1 C -0.2743955658 -0.2063209448 -0.7025419226 C3 -0.1201610000 2 C7_1 C -0.1945652427 -0.2239298717 -0.6495144247 C3 -0.1393062000 2 C4_1 C -0.1140399705 -0.2139557503 -0.7082541561 C3 -0.0094750000 2 H5_1 H -0.3692111149 -0.1977841652 -0.7208950435 H 0.1201610000 0 C2_1 C -0.0287501654 -0.2304156108 -0.6543260774 C3 0.4659746000 2 H7_1 H -0.2333092417 -0.2292353200 -0.6271661068 H 0.1201610000 0 C3_1 C 0.0092240319 -0.2266075184 -0.6848017700 C3 -0.3694294000 2 H4_1 H -0.0803275297 -0.2112669054 -0.7309761906 H 0.1201610000 0 N0_1 N 0.0925463259 -0.2410475634 -0.6316440163 N -0.5066723000 2 N1_1 N 0.1713255863 -0.2356648946 -0.6929884780 N 0.6580224000 2 C8_1 C 0.0903937885 -0.2484322195 -0.6013663319 C3 0.4517458000 2 H0_1 H 0.2048929847 -0.2480194399 -0.6398032527 H 0.3325750000 0 O0_1 O 0.2879443217 -0.2421270217 -0.6727068698 O1 -0.3770620000 2 O1_1 O 0.1962676099 -0.2373260159 -0.7199666850 O1 -0.3770620000 2 S0_1 S -0.0765361211 -0.2395305562 -0.5813231479 S2 -0.0456008000 3 C9_1 C 0.2313753554 -0.2640105957 -0.5819239068 C3 -0.4854364000 2 C11_1 C 0.0383223084 -0.2562678907 -0.5473390876 C3 0.0995224000 2 C0_1 C 0.3863926404 -0.2709526431 -0.5922405457 C2 0.5043514000 1 C10_1 C 0.1987279772 -0.2691474374 -0.5513775912 C3 -0.1193350000 2 C1_1 C -0.0425843337 -0.2531450826 -0.5190892643 C4 -0.1639421000 3 N2_1 N 0.5134744244 -0.2743377350 -0.6015965022 N -0.4826460000 1 H8_1 H 0.2925777351 -0.2834120065 -0.5332655361 H 0.1201610000 0 H1_1 H 0.0317376388 -0.2930855340 -0.5013461144 H 0.0677642000 0 H2_1 H -0.0591571921 -0.1752958065 -0.5115866447 H 0.0677642000 0 H3_1 H -0.1622559513 -0.2895851074 -0.5216368323 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2508 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.1040944313 _cell_length_b 7.5366829826 _cell_length_c 24.5744000617 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.0858441129 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1755967165 0.9722275705 -0.3918295035 S2 -0.0456008000 3 C8_0 C -0.1054974531 1.1600195545 -0.3911997230 C3 0.4517458000 2 C11_0 C -0.1764894786 1.0128996581 -0.3225101118 C3 0.0995224000 2 N0_0 N -0.0706335299 1.2128233378 -0.4339655334 N -0.5066723000 2 C9_0 C -0.0839442449 1.2518818100 -0.3383503258 C3 -0.4854364000 2 C1_0 C -0.2270098690 0.8845709318 -0.2953222353 C4 -0.1639421000 3 C10_0 C -0.1251511958 1.1658474110 -0.2999295137 C3 -0.1193350000 2 C2_0 C -0.0989602973 1.1637906527 -0.4913726369 C3 0.4659746000 2 H0_0 H -0.0103565752 1.3011255185 -0.4223178291 H 0.3325750000 0 C0_0 C -0.0288129243 1.4123812268 -0.3265745779 C2 0.5043514000 1 H1_0 H -0.2945667725 0.8249693950 -0.3281136243 H 0.0677642000 0 H2_0 H -0.2522309621 0.9537314688 -0.2636113991 H 0.0677642000 0 H3_0 H -0.1747103316 0.7773420784 -0.2724598985 H 0.0677642000 0 H8_0 H -0.1169143438 1.2180377733 -0.2572284081 H 0.1201610000 0 C3_0 C -0.0405456212 1.2200866261 -0.5254787181 C3 -0.3694294000 2 C7_0 C -0.1855029934 1.0585860763 -0.5198935185 C3 -0.1393062000 2 N2_0 N 0.0180212697 1.5447337644 -0.3174651398 N -0.4826460000 1 N1_0 N 0.0516978738 1.3190410559 -0.5009768010 N 0.6580224000 2 C4_0 C -0.0710916412 1.1777364617 -0.5850426113 C3 -0.0094750000 2 C6_0 C -0.2129313514 1.0147380571 -0.5782385367 C3 -0.1201610000 2 H7_0 H -0.2338611442 1.0133440840 -0.4967689540 H 0.1201610000 0 O0_0 O 0.0784962619 1.3734719192 -0.4486932916 O1 -0.3770620000 2 O1_0 O 0.1045426778 1.3497529205 -0.5310713559 O1 -0.3770620000 2 C5_0 C -0.1564244513 1.0752628093 -0.6114241257 C3 -0.1201610000 2 H4_0 H -0.0265697606 1.2296230679 -0.6095989791 H 0.1201610000 0 H6_0 H -0.2807479501 0.9340066162 -0.5981850480 H 0.1201610000 0 H5_0 H -0.1800089528 1.0441601286 -0.6576754940 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2509 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.9516729758 _cell_length_b 8.0815168296 _cell_length_c 14.6153902143 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.7692875100 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1874978386 1.0151292178 0.5928668202 S2 -0.0456008000 3 C8_0 C 0.1595819991 0.8148336394 0.6189032795 C3 0.4517458000 2 C11_0 C 0.2573369217 0.9700201287 0.6072385913 C3 0.0995224000 2 N0_0 N 0.1041949221 0.7536300590 0.6178370826 N -0.5066723000 2 C9_0 C 0.2033911972 0.7165088955 0.6390136506 C3 -0.4854364000 2 C1_0 C 0.3065624777 1.1002681461 0.5910537110 C4 -0.1639421000 3 C10_0 C 0.2584752847 0.8072763882 0.6322570832 C3 -0.1193350000 2 C2_0 C 0.0506300668 0.8312413985 0.6196275365 C3 0.4659746000 2 H0_0 H 0.0986751258 0.6261389337 0.6210632647 H 0.3325750000 0 C0_0 C 0.1933962403 0.5467347940 0.6622423959 C2 0.5043514000 1 H1_0 H 0.2866153002 1.2075198420 0.6403832619 H 0.0677642000 0 H2_0 H 0.3265543118 1.1457729068 0.5132686541 H 0.0677642000 0 H3_0 H 0.3457062113 1.0469101064 0.6060604025 H 0.0677642000 0 H8_0 H 0.2972669362 0.7534350174 0.6468812628 H 0.1201610000 0 C3_0 C -0.0021522014 0.7352855315 0.6200695923 C3 -0.3694294000 2 C7_0 C 0.0431850817 1.0048786118 0.6230123880 C3 -0.1393062000 2 N2_0 N 0.1846527455 0.4054608428 0.6810452257 N -0.4826460000 1 N1_0 N -0.0015235977 0.5580026439 0.6172208800 N 0.6580224000 2 C4_0 C -0.0582197009 0.8126933509 0.6253020326 C3 -0.0094750000 2 C6_0 C -0.0126935898 1.0787210300 0.6291797545 C3 -0.1201610000 2 H7_0 H 0.0810008165 1.0843110914 0.6245483821 H 0.1201610000 0 O0_0 O -0.0473356201 0.4825869882 0.6116445983 O1 -0.3770620000 2 O1_0 O 0.0455691697 0.4805958700 0.6209065229 O1 -0.3770620000 2 C5_0 C -0.0641035917 0.9827235319 0.6307811884 C3 -0.1201610000 2 H4_0 H -0.0966350429 0.7340338236 0.6256425974 H 0.1201610000 0 H6_0 H -0.0164426838 1.2131459699 0.6331833059 H 0.1201610000 0 H5_0 H -0.1081209411 1.0415023135 0.6363166410 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2510 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2441427957 _cell_length_b 20.4189083608 _cell_length_c 8.6042628644 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.8269829471 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6872004670 0.4990108402 0.4003143312 S2 -0.0456008000 3 C8_0 C -0.4557229539 0.4811947097 0.2264527622 C3 0.4517458000 2 C11_0 C -0.6862531995 0.5746173842 0.3078036287 C3 0.0995224000 2 N0_0 N -0.3568791999 0.4243931690 0.2042383593 N -0.5066723000 2 C9_0 C -0.3790399697 0.5337141521 0.1021685989 C3 -0.4854364000 2 C1_0 C -0.8632944361 0.6156892771 0.3991444852 C4 -0.1639421000 3 C10_0 C -0.5120400953 0.5862900432 0.1510808068 C3 -0.1193350000 2 C2_0 C -0.3973366643 0.3716560430 0.3174549183 C3 0.4659746000 2 H0_0 H -0.2226367950 0.4206040756 0.0857761545 H 0.3325750000 0 C0_0 C -0.1916249274 0.5329324332 -0.0539687626 C2 0.5043514000 1 H1_0 H -0.9541267209 0.6044166446 0.5460111203 H 0.0677642000 0 H2_0 H -0.9486515953 0.6073047031 0.3370152925 H 0.0677642000 0 H3_0 H -0.8264325635 0.6678404303 0.3848245195 H 0.0677642000 0 H8_0 H -0.4767633409 0.6313852614 0.0720380025 H 0.1201610000 0 C3_0 C -0.2577131853 0.3208021735 0.2684228343 C3 -0.3694294000 2 C7_0 C -0.5734453440 0.3639115730 0.4867065792 C3 -0.1393062000 2 N2_0 N -0.0357844696 0.5311896474 -0.1839080674 N -0.4826460000 1 N1_0 N -0.0768695028 0.3201695035 0.0969689941 N 0.6580224000 2 C4_0 C -0.2952159002 0.2675642689 0.3868043559 C3 -0.0094750000 2 C6_0 C -0.6093001710 0.3104010220 0.5993148192 C3 -0.1201610000 2 H7_0 H -0.6847046833 0.4008422003 0.5325078872 H 0.1201610000 0 O0_0 O -0.0479185412 0.3609185110 -0.0266534266 O1 -0.3770620000 2 O1_0 O 0.0463981626 0.2787280483 0.0705638764 O1 -0.3770620000 2 C5_0 C -0.4697414441 0.2618048394 0.5503495286 C3 -0.1201610000 2 H4_0 H -0.1827444704 0.2311590590 0.3436007250 H 0.1201610000 0 H6_0 H -0.7471806739 0.3068863271 0.7284742367 H 0.1201610000 0 H5_0 H -0.4990926900 0.2202735719 0.6410373867 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2511 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.5082297103 _cell_length_b 8.3644352668 _cell_length_c 22.5571284823 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.4619272667 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2550117442 0.0586501827 -0.6985634670 S2 -0.0456008000 3 C8_0 C -0.2515336629 -0.1214125201 -0.7356681982 C3 0.4517458000 2 C11_0 C -0.2586941936 -0.0314842492 -0.6294831229 C3 0.0995224000 2 N0_0 N -0.2474388091 -0.1440420930 -0.7958132281 N -0.5066723000 2 C9_0 C -0.2534597389 -0.2480428620 -0.6947016271 C3 -0.4854364000 2 C1_0 C -0.2626931602 0.0709997857 -0.5752548978 C4 -0.1639421000 3 C10_0 C -0.2573929953 -0.1944865250 -0.6345664294 C3 -0.1193350000 2 C2_0 C -0.2442910637 -0.0381216852 -0.8420083877 C3 0.4659746000 2 H0_0 H -0.2462303635 -0.2612218203 -0.8107233777 H 0.3325750000 0 C0_0 C -0.2517517049 -0.4096361098 -0.7123535613 C2 0.5043514000 1 H1_0 H -0.2563257082 0.1984492917 -0.5869949976 H 0.0677642000 0 H2_0 H -0.1312641217 0.0440421837 -0.5473886570 H 0.0677642000 0 H3_0 H -0.4038037886 0.0507812550 -0.5484425502 H 0.0677642000 0 H8_0 H -0.2590616026 -0.2749403758 -0.5966853634 H 0.1201610000 0 C3_0 C -0.2404990969 -0.0948203856 -0.9023049944 C3 -0.3694294000 2 C7_0 C -0.2443734725 0.1297011466 -0.8341535146 C3 -0.1393062000 2 N2_0 N -0.2504377662 -0.5430783945 -0.7282394604 N -0.4826460000 1 N1_0 N -0.2386729858 -0.2609199748 -0.9171646377 N 0.6580224000 2 C4_0 C -0.2376929628 0.0133233677 -0.9502204759 C3 -0.0094750000 2 C6_0 C -0.2409473999 0.2335967249 -0.8818433476 C3 -0.1201610000 2 H7_0 H -0.2468205902 0.1819371549 -0.7900037475 H 0.1201610000 0 O0_0 O -0.2346312689 -0.3029637148 -0.9704122939 O1 -0.3770620000 2 O1_0 O -0.2410070759 -0.3639465386 -0.8757520859 O1 -0.3770620000 2 C5_0 C -0.2376254829 0.1760191822 -0.9404512038 C3 -0.1201610000 2 H4_0 H -0.2349048635 -0.0366998495 -0.9947330298 H 0.1201610000 0 H6_0 H -0.2407942884 0.3619383268 -0.8736195864 H 0.1201610000 0 H5_0 H -0.2342349131 0.2590912049 -0.9775251549 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2512 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.9994607027 _cell_length_b 12.9361107542 _cell_length_c 8.3312209246 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.3009472918 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1196100558 0.3856906235 -0.1587210947 S2 -0.0456008000 3 C8_0 C -0.0398360629 0.3771394561 -0.3684007139 C3 0.4517458000 2 C11_0 C -0.2522079583 0.3736349797 -0.1997290719 C3 0.0995224000 2 N0_0 N 0.0793013345 0.3769974990 -0.4367517117 N -0.5066723000 2 C9_0 C -0.1155657105 0.3692049433 -0.4677209334 C3 -0.4854364000 2 C1_0 C -0.3630236633 0.3765834375 -0.0562092608 C4 -0.1639421000 3 C10_0 C -0.2358920875 0.3656962329 -0.3693474850 C3 -0.1193350000 2 C2_0 C 0.1682379194 0.3787005834 -0.3656217886 C3 0.4659746000 2 H0_0 H 0.1118769524 0.3741920936 -0.5672544585 H 0.3325750000 0 C0_0 C -0.0730462900 0.3678089856 -0.6449570643 C2 0.5043514000 1 H1_0 H -0.3478758968 0.3599096325 0.0645710667 H 0.0677642000 0 H2_0 H -0.4260018107 0.3193372802 -0.0734048201 H 0.0677642000 0 H3_0 H -0.4045209110 0.4531196043 -0.0450195947 H 0.0677642000 0 H8_0 H -0.3068521199 0.3582507540 -0.4245534646 H 0.1201610000 0 C3_0 C 0.2877127809 0.3825250116 -0.4712849841 C3 -0.3694294000 2 C7_0 C 0.1493875553 0.3781573050 -0.1897697827 C3 -0.1393062000 2 N2_0 N -0.0334280395 0.3696353371 -0.7920064854 N -0.4826460000 1 N1_0 N 0.3195106592 0.3840717222 -0.6513469532 N 0.6580224000 2 C4_0 C 0.3802423644 0.3867259821 -0.4005224763 C3 -0.0094750000 2 C6_0 C 0.2416912409 0.3816511020 -0.1230692205 C3 -0.1201610000 2 H7_0 H 0.0614446430 0.3749157784 -0.1017041910 H 0.1201610000 0 O0_0 O 0.2401578415 0.3757722334 -0.7223489854 O1 -0.3770620000 2 O1_0 O 0.4243294430 0.3942309598 -0.7357043227 O1 -0.3770620000 2 C5_0 C 0.3581309689 0.3864444642 -0.2280570478 C3 -0.1201610000 2 H4_0 H 0.4687351501 0.3905346950 -0.4868705747 H 0.1201610000 0 H6_0 H 0.2232268367 0.3805857673 0.0133072931 H 0.1201610000 0 H5_0 H 0.4298995853 0.3902300994 -0.1739060606 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2513 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 10.5915188808 _cell_length_b 14.2791589959 _cell_length_c 8.3389874964 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2655364002 0.0061575091 0.9834825578 S2 -0.0456008000 3 C8_0 C 0.1989531009 -0.0366686104 1.1574958247 C3 0.4517458000 2 C11_0 C 0.3806129437 0.0686342925 1.0860649128 C3 0.0995224000 2 N0_0 N 0.0945374212 -0.0925948851 1.1708898419 N -0.5066723000 2 C9_0 C 0.2666019377 -0.0039901187 1.2912883464 C3 -0.4854364000 2 C1_0 C 0.4679593943 0.1305278419 0.9945256423 C4 -0.1639421000 3 C10_0 C 0.3693215360 0.0558849081 1.2481769427 C3 -0.1193350000 2 C2_0 C 0.0192223995 -0.1351431684 1.0591586650 C3 0.4659746000 2 H0_0 H 0.0639208436 -0.1074910549 1.2862757310 H 0.3325750000 0 C0_0 C 0.2322954306 -0.0277191190 1.4493379104 C2 0.5043514000 1 H1_0 H 0.5518800475 0.1466338268 1.0662157424 H 0.0677642000 0 H2_0 H 0.4209417879 0.1966470602 0.9629538519 H 0.0677642000 0 H3_0 H 0.4996199232 0.0979004985 0.8821733130 H 0.0677642000 0 H8_0 H 0.4309353480 0.0893404048 1.3355809455 H 0.1201610000 0 C3_0 C -0.0880353105 -0.1893508260 1.1092326996 C3 -0.3694294000 2 C7_0 C 0.0410132441 -0.1292705401 0.8922149209 C3 -0.1393062000 2 N2_0 N 0.2015026167 -0.0483144447 1.5796079048 N -0.4826460000 1 N1_0 N -0.1230269683 -0.1997416383 1.2741937934 N 0.6580224000 2 C4_0 C -0.1657029235 -0.2341244002 0.9960575755 C3 -0.0094750000 2 C6_0 C -0.0365280430 -0.1742794178 0.7830761943 C3 -0.1201610000 2 H7_0 H 0.1195777178 -0.0889311972 0.8443908772 H 0.1201610000 0 O0_0 O -0.0542803803 -0.1625717817 1.3813609409 O1 -0.3770620000 2 O1_0 O -0.2199704048 -0.2445825226 1.3103852763 O1 -0.3770620000 2 C5_0 C -0.1406990128 -0.2276283132 0.8339792026 C3 -0.1201610000 2 H4_0 H -0.2462613978 -0.2731056520 1.0412756869 H 0.1201610000 0 H6_0 H -0.0164317093 -0.1670280944 0.6555739367 H 0.1201610000 0 H5_0 H -0.2017435399 -0.2623337427 0.7471677973 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2514 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 31.2944092188 _cell_length_b 40.8294589355 _cell_length_c 3.8649440289 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2103503221 -0.6069073906 0.3403401685 S2 -0.0456008000 3 C8_0 C -0.1587864506 -0.6144706036 0.2015246735 C3 0.4517458000 2 C11_0 C -0.2017466057 -0.5650570710 0.3751070067 C3 0.0995224000 2 N0_0 N -0.1415590741 -0.6442514015 0.1120891100 N -0.5066723000 2 C9_0 C -0.1358834364 -0.5849623338 0.1801789584 C3 -0.4854364000 2 C1_0 C -0.2369999529 -0.5432312142 0.4934396826 C4 -0.1639421000 3 C10_0 C -0.1608952815 -0.5572404558 0.2791878189 C3 -0.1193350000 2 C2_0 C -0.1566288554 -0.6754671199 0.1503400821 C3 0.4659746000 2 H0_0 H -0.1113456106 -0.6440780564 0.0017553112 H 0.3325750000 0 C0_0 C -0.0927683935 -0.5832054095 0.0747105087 C2 0.5043514000 1 H1_0 H -0.2573496523 -0.5355867289 0.2758206413 H 0.0677642000 0 H2_0 H -0.2236121903 -0.5210962024 0.6117954425 H 0.0677642000 0 H3_0 H -0.2578617924 -0.5553211489 0.6821640472 H 0.0677642000 0 H8_0 H -0.1488545647 -0.5322566143 0.2789964769 H 0.1201610000 0 C3_0 C -0.1320379689 -0.7028381050 0.0292249085 C3 -0.3694294000 2 C7_0 C -0.1963702957 -0.6828232266 0.3065088265 C3 -0.1393062000 2 N2_0 N -0.0570056549 -0.5814448634 -0.0132163423 N -0.4826460000 1 N1_0 N -0.0922151696 -0.6991199570 -0.1485443081 N 0.6580224000 2 C4_0 C -0.1468227091 -0.7350669984 0.0737268966 C3 -0.0094750000 2 C6_0 C -0.2101863815 -0.7147582561 0.3470526946 C3 -0.1201610000 2 H7_0 H -0.2171336298 -0.6633711835 0.3986539801 H 0.1201610000 0 O0_0 O -0.0742386404 -0.7238370095 -0.2714350789 O1 -0.3770620000 2 O1_0 O -0.0760149421 -0.6708196730 -0.1820137390 O1 -0.3770620000 2 C5_0 C -0.1854569963 -0.7413154716 0.2323788109 C3 -0.1201610000 2 H4_0 H -0.1266968511 -0.7548109202 -0.0206862225 H 0.1201610000 0 H6_0 H -0.2407911434 -0.7187347173 0.4744166611 H 0.1201610000 0 H5_0 H -0.1961673654 -0.7664991540 0.2646918098 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2515 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.3684708415 _cell_length_b 11.8789832576 _cell_length_c 14.5657848107 _cell_angle_alpha 71.1728642968 _cell_angle_beta 92.2239390142 _cell_angle_gamma 89.8612045980 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3809893313 0.1889195953 0.3231320173 S2 -0.0456008000 3 C8_0 C 0.3938321182 0.1913673264 0.2044574770 C3 0.4517458000 2 C11_0 C 0.3877429950 0.3425238836 0.2916452768 C3 0.0995224000 2 N0_0 N 0.3941400120 0.0946438471 0.1725973886 N -0.5066723000 2 C9_0 C 0.3951598229 0.3096259360 0.1422115524 C3 -0.4854364000 2 C1_0 C 0.3953085990 0.3990999917 0.3695515753 C4 -0.1639421000 3 C10_0 C 0.3924477395 0.3943428132 0.1931702618 C3 -0.1193350000 2 C2_0 C 0.4245335463 -0.0239584399 0.2213439687 C3 0.4659746000 2 H0_0 H 0.3664459592 0.1099280472 0.0993670695 H 0.3325750000 0 C0_0 C 0.3985608845 0.3409189251 0.0404579970 C2 0.5043514000 1 H1_0 H 0.3761785802 0.4955072240 0.3370940429 H 0.0677642000 0 H2_0 H 0.5271352121 0.3824558322 0.4103709325 H 0.0677642000 0 H3_0 H 0.2879881618 0.3665242730 0.4216681681 H 0.0677642000 0 H8_0 H 0.4014955276 0.4896930469 0.1566628425 H 0.1201610000 0 C3_0 C 0.4095586541 -0.1099020516 0.1713166408 C3 -0.3694294000 2 C7_0 C 0.4734009440 -0.0684354045 0.3213049920 C3 -0.1393062000 2 N2_0 N 0.3987697516 0.3677017823 -0.0443821531 N -0.4826460000 1 N1_0 N 0.3429211502 -0.0796467061 0.0723897157 N 0.6580224000 2 C4_0 C 0.4580851269 -0.2299417700 0.2181927831 C3 -0.0094750000 2 C6_0 C 0.5166921507 -0.1872857266 0.3666325109 C3 -0.1201610000 2 H7_0 H 0.4791868219 -0.0094534361 0.3647465701 H 0.1201610000 0 O0_0 O 0.3088786325 0.0286673835 0.0240932708 O1 -0.3770620000 2 O1_0 O 0.3176801900 -0.1599759655 0.0361413292 O1 -0.3770620000 2 C5_0 C 0.5139014621 -0.2687662775 0.3151168205 C3 -0.1201610000 2 H4_0 H 0.4527577537 -0.2894896320 0.1749753974 H 0.1201610000 0 H6_0 H 0.5561827613 -0.2163832085 0.4436286377 H 0.1201610000 0 H5_0 H 0.5556246548 -0.3610006472 0.3509637812 H 0.1201610000 0 N2_1 N 0.2244164843 -0.0408920981 0.4946497336 N -0.4826460000 1 C0_1 C 0.1789394614 -0.0743104687 0.5750148944 C2 0.5043514000 1 C9_1 C 0.1315896920 -0.1126431214 0.6728236703 C3 -0.4854364000 2 C8_1 C 0.0830526141 -0.0330498123 0.7212893266 C3 0.4517458000 2 C10_1 C 0.1436144670 -0.2333431356 0.7354104234 C3 -0.1193350000 2 S0_1 S 0.0614123070 -0.1092207291 0.8431504096 S2 -0.0456008000 3 N0_1 N 0.0537152090 0.0866307720 0.6758734341 N -0.5066723000 2 C11_1 C 0.1107326829 -0.2460834380 0.8300081281 C3 0.0995224000 2 H8_1 H 0.1794828241 -0.3068498415 0.7100170524 H 0.1201610000 0 C2_1 C 0.0392538355 0.1777308567 0.7139794617 C3 0.4659746000 2 H0_1 H 0.0400017963 0.1144616808 0.6012491865 H 0.3325750000 0 C1_1 C 0.1168074099 -0.3557397213 0.9168527630 C4 -0.1639421000 3 C3_1 C -0.0152569844 0.2949990788 0.6540311105 C3 -0.3694294000 2 C7_1 C 0.0760145642 0.1619289979 0.8133181347 C3 -0.1393062000 2 H1_1 H 0.1969059797 -0.3423188520 0.9776343402 H 0.0677642000 0 H2_1 H -0.0200015739 -0.3829512403 0.9422976635 H 0.0677642000 0 H3_1 H 0.1804576696 -0.4291976828 0.8989042223 H 0.0677642000 0 N1_1 N -0.0573921935 0.3241087498 0.5517538935 N 0.6580224000 2 C4_1 C -0.0288304533 0.3885418990 0.6927345567 C3 -0.0094750000 2 C6_1 C 0.0607139509 0.2550858661 0.8502754556 C3 -0.1201610000 2 H7_1 H 0.1263463567 0.0766558768 0.8622094977 H 0.1201610000 0 O0_1 O -0.1534626907 0.4137392396 0.5094644396 O1 -0.3770620000 2 O1_1 O 0.0057546558 0.2580362043 0.5074943315 O1 -0.3770620000 2 C5_1 C 0.0084292075 0.3696228666 0.7903093566 C3 -0.1201610000 2 H4_1 H -0.0644479864 0.4762808139 0.6426829509 H 0.1201610000 0 H6_1 H 0.0953940425 0.2385718371 0.9268495607 H 0.1201610000 0 H5_1 H 0.0005922951 0.4431069471 0.8194049033 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2516 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 8.2946025745 _cell_length_b 6.8964451152 _cell_length_c 21.4374242349 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.0742086539 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7041974264 0.8390426938 0.5896369609 S2 -0.0456008000 3 C8_0 C -0.8849916484 0.7983521192 0.5509924743 C3 0.4517458000 2 C11_0 C -0.7981014378 0.9087533764 0.6578191284 C3 0.0995224000 2 N0_0 N -0.9090109101 0.7362526048 0.4909064321 N -0.5066723000 2 C9_0 C -1.0144671157 0.8387729910 0.5903978303 C3 -0.4854364000 2 C1_0 C -0.6987820351 0.9658973328 0.7136067045 C4 -0.1639421000 3 C10_0 C -0.9622740948 0.9009562110 0.6509634211 C3 -0.1193350000 2 C2_0 C -0.8057938403 0.6926988276 0.4437415580 C3 0.4659746000 2 H0_0 H -1.0283071650 0.7213161500 0.4758976729 H 0.3325750000 0 C0_0 C -1.1759164986 0.8222587745 0.5694539855 C2 0.5043514000 1 H1_0 H -0.7662457116 1.0671597104 0.7427841897 H 0.0677642000 0 H2_0 H -0.5874926563 1.0398144143 0.7000924458 H 0.0677642000 0 H3_0 H -0.6644934980 0.8392505049 0.7422347416 H 0.0677642000 0 H8_0 H -1.0452859587 0.9392708163 0.6876379385 H 0.1201610000 0 C3_0 C -0.8702126140 0.6402094775 0.3833769935 C3 -0.3694294000 2 C7_0 C -0.6362482826 0.6980912252 0.4506793342 C3 -0.1393062000 2 N2_0 N -1.3077174387 0.8082458674 0.5493431306 N -0.4826460000 1 N1_0 N -1.0400199320 0.6302795004 0.3701043011 N 0.6580224000 2 C4_0 C -0.7673285022 0.5952864257 0.3339177137 C3 -0.0094750000 2 C6_0 C -0.5372748166 0.6530607440 0.4015653047 C3 -0.1201610000 2 H7_0 H -0.5792847511 0.7383753188 0.4949500449 H 0.1201610000 0 O0_0 O -1.1384046093 0.6622549934 0.4137614784 O1 -0.3770620000 2 O1_0 O -1.0890291426 0.5913173567 0.3163658125 O1 -0.3770620000 2 C5_0 C -0.6020358859 0.6010665970 0.3428518735 C3 -0.1201610000 2 H4_0 H -0.8226355059 0.5564731960 0.2892023031 H 0.1201610000 0 H6_0 H -0.4069463170 0.6579524696 0.4088351644 H 0.1201610000 0 H5_0 H -0.5218303995 0.5648767463 0.3048690332 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2517 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.3971161228 _cell_length_b 8.0041451953 _cell_length_c 13.9126902774 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.9906721507 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6053660049 0.9489920975 0.8875595856 S2 -0.0456008000 3 C8_0 C -0.6809628367 0.9735976990 0.7971286015 C3 0.4517458000 2 C11_0 C -0.4667865244 0.9002551497 0.7996679781 C3 0.0995224000 2 N0_0 N -0.8026516491 1.0138064116 0.8143784678 N -0.5066723000 2 C9_0 C -0.6003750477 0.9377837289 0.7019757949 C3 -0.4854364000 2 C1_0 C -0.3542162564 0.8777348896 0.8319061194 C4 -0.1639421000 3 C10_0 C -0.4792247886 0.8980492164 0.7047326747 C3 -0.1193350000 2 C2_0 C -0.8780325835 1.1114673137 0.8883188448 C3 0.4659746000 2 H0_0 H -0.8463607562 0.9721352849 0.7633291887 H 0.3325750000 0 C0_0 C -0.6352107796 0.9499474059 0.6129255466 C2 0.5043514000 1 H1_0 H -0.3686945649 0.7901637046 0.8951209558 H 0.0677642000 0 H2_0 H -0.3219256857 0.9972000746 0.8543003292 H 0.0677642000 0 H3_0 H -0.2796845571 0.8295353638 0.7689746728 H 0.0677642000 0 H8_0 H -0.4035617313 0.8771479852 0.6370597437 H 0.1201610000 0 C3_0 C -1.0006150134 1.1503324613 0.8877994134 C3 -0.3694294000 2 C7_0 C -0.8392328071 1.1826658663 0.9668603092 C3 -0.1393062000 2 N2_0 N -0.6645022897 0.9638754135 0.5393197460 N -0.4826460000 1 N1_0 N -1.0490216247 1.0972947726 0.8090118378 N 0.6580224000 2 C4_0 C -1.0786685898 1.2473685116 0.9645305165 C3 -0.0094750000 2 C6_0 C -0.9173295538 1.2777777103 1.0416056974 C3 -0.1201610000 2 H7_0 H -0.7454226006 1.1637896044 0.9685447301 H 0.1201610000 0 O0_0 O -0.9882553828 0.9942200503 0.7438701603 O1 -0.3770620000 2 O1_0 O -1.1500908007 1.1523231001 0.8053315665 O1 -0.3770620000 2 C5_0 C -1.0389205213 1.3083332535 1.0423121044 C3 -0.1201610000 2 H4_0 H -1.1705949058 1.2744389073 0.9603063362 H 0.1201610000 0 H6_0 H -0.8828620560 1.3316546805 1.0998965803 H 0.1201610000 0 H5_0 H -1.0997900056 1.3813710793 1.1024851012 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2518 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 4.1610953503 _cell_length_b 7.2185138156 _cell_length_c 19.8647923044 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.3915245573 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2524687794 0.3714423316 -0.6850535434 S2 -0.0456008000 3 C8_0 C -0.0569271820 0.5723107470 -0.7080198030 C3 0.4517458000 2 C11_0 C -0.2711681372 0.4384643606 -0.6013920630 C3 0.0995224000 2 N0_0 N 0.0426138182 0.5901683694 -0.7734016904 N -0.5066723000 2 C9_0 C -0.0113011061 0.6886974662 -0.6524038254 C3 -0.4854364000 2 C1_0 C -0.4154714643 0.3165446167 -0.5495691092 C4 -0.1639421000 3 C10_0 C -0.1376767217 0.6103151249 -0.5923707072 C3 -0.1193350000 2 C2_0 C 0.0218138306 0.7429923110 -0.8146800414 C3 0.4659746000 2 H0_0 H 0.1455200865 0.4784808402 -0.7970410461 H 0.3325750000 0 C0_0 C 0.1652032909 0.8554161220 -0.6526806161 C2 0.5043514000 1 H1_0 H -0.3948702669 0.3832716884 -0.4999805705 H 0.0677642000 0 H2_0 H -0.2959199348 0.1808248373 -0.5469637332 H 0.0677642000 0 H3_0 H -0.6704523210 0.2893995342 -0.5612626842 H 0.0677642000 0 H8_0 H -0.1234855006 0.6798263203 -0.5438442044 H 0.1201610000 0 C3_0 C 0.1704501752 0.7435497691 -0.8788260680 C3 -0.3694294000 2 C7_0 C -0.1519745441 0.9026993854 -0.7968711520 C3 -0.1393062000 2 N2_0 N 0.3169312683 0.9920674069 -0.6513846495 N -0.4826460000 1 N1_0 N 0.3585748609 0.5905306625 -0.9018798042 N 0.6580224000 2 C4_0 C 0.1436141656 0.8975484908 -0.9218494146 C3 -0.0094750000 2 C6_0 C -0.1762107529 1.0528880997 -0.8400539389 C3 -0.1201610000 2 H7_0 H -0.2752768915 0.9056458241 -0.7491740844 H 0.1201610000 0 O0_0 O 0.5064307114 0.6055552480 -0.9552042090 O1 -0.3770620000 2 O1_0 O 0.3733599125 0.4431604656 -0.8670432976 O1 -0.3770620000 2 C5_0 C -0.0280291653 1.0518978517 -0.9028176507 C3 -0.1201610000 2 H4_0 H 0.2644772760 0.8931378411 -0.9697563672 H 0.1201610000 0 H6_0 H -0.3191970839 1.1724192044 -0.8257829480 H 0.1201610000 0 H5_0 H -0.0492745578 1.1708017957 -0.9362656396 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2519 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1693861790 _cell_length_b 12.0688708134 _cell_length_c 12.3385365282 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.8854411149 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7249589779 0.4644671595 -0.1370122489 S2 -0.0456008000 3 C8_0 C -0.8063388533 0.5518929849 -0.2220294056 C3 0.4517458000 2 C11_0 C -0.7836295562 0.5497248587 -0.0222616223 C3 0.0995224000 2 N0_0 N -0.8000166069 0.5258208295 -0.3326362219 N -0.5066723000 2 C9_0 C -0.8770439011 0.6445865618 -0.1617572139 C3 -0.4854364000 2 C1_0 C -0.7458836666 0.5186464772 0.0864935038 C4 -0.1639421000 3 C10_0 C -0.8637443363 0.6425993730 -0.0481891732 C3 -0.1193350000 2 C2_0 C -0.7038484254 0.5805573164 -0.4218650204 C3 0.4659746000 2 H0_0 H -0.8587272467 0.4550276301 -0.3503457482 H 0.3325750000 0 C0_0 C -0.9577133649 0.7302161143 -0.2077107033 C2 0.5043514000 1 H1_0 H -0.6122101339 0.5309634623 0.0861132494 H 0.0677642000 0 H2_0 H -0.7756458968 0.4316289637 0.1081632704 H 0.0677642000 0 H3_0 H -0.8206828972 0.5699495644 0.1528402696 H 0.0677642000 0 H8_0 H -0.9147159436 0.7072078526 0.0115154322 H 0.1201610000 0 C3_0 C -0.7020466432 0.5522872154 -0.5346421302 C3 -0.3694294000 2 C7_0 C -0.5953719908 0.6676972158 -0.4058269748 C3 -0.1393062000 2 N2_0 N -1.0247989959 0.8022994868 -0.2438043467 N -0.4826460000 1 N1_0 N -0.7961828517 0.4604204545 -0.5637186143 N 0.6580224000 2 C4_0 C -0.6013363993 0.6112443545 -0.6235804965 C3 -0.0094750000 2 C6_0 C -0.4939205623 0.7223313888 -0.4945240971 C3 -0.1201610000 2 H7_0 H -0.5899010212 0.6889794065 -0.3209531621 H 0.1201610000 0 O0_0 O -0.8835904218 0.4026627650 -0.4869845497 O1 -0.3770620000 2 O1_0 O -0.7869344245 0.4395441791 -0.6636359360 O1 -0.3770620000 2 C5_0 C -0.4971096110 0.6957146084 -0.6049711745 C3 -0.1201610000 2 H4_0 H -0.6070585663 0.5859589021 -0.7072384334 H 0.1201610000 0 H6_0 H -0.4083570461 0.7860312628 -0.4777747728 H 0.1201610000 0 H5_0 H -0.4162973953 0.7393294804 -0.6742637599 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2520 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.3458423453 _cell_length_b 24.4409635538 _cell_length_c 14.1235167240 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.3332989227 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2558545644 -0.1344108244 0.2312410806 S2 -0.0456008000 3 C8_0 C -0.3660904465 -0.1469629575 0.1212323413 C3 0.4517458000 2 C11_0 C -0.2692473719 -0.0639057360 0.2172656088 C3 0.0995224000 2 N0_0 N -0.4102670819 -0.1972280133 0.0834391292 N -0.5066723000 2 C9_0 C -0.4099451579 -0.0972899628 0.0746363993 C3 -0.4854364000 2 C1_0 C -0.2025897389 -0.0269351101 0.2966271461 C4 -0.1639421000 3 C10_0 C -0.3519080046 -0.0506213936 0.1301735854 C3 -0.1193350000 2 C2_0 C -0.3779756543 -0.2492421590 0.1172928748 C3 0.4659746000 2 H0_0 H -0.4859244670 -0.1979145364 0.0184176618 H 0.3325750000 0 C0_0 C -0.5081366392 -0.0941186785 -0.0148903681 C2 0.5043514000 1 H1_0 H -0.0729355240 -0.0409425077 0.3323944649 H 0.0677642000 0 H2_0 H -0.3024163017 -0.0241665748 0.3506519348 H 0.0677642000 0 H3_0 H -0.1828351347 0.0143078493 0.2685694336 H 0.0677642000 0 H8_0 H -0.3736759371 -0.0085116601 0.1067002902 H 0.1201610000 0 C3_0 C -0.4489657756 -0.2955395603 0.0639341083 C3 -0.3694294000 2 C7_0 C -0.2758994153 -0.2606790441 0.2038792016 C3 -0.1393062000 2 N2_0 N -0.5913595569 -0.0909424797 -0.0888791595 N -0.4826460000 1 N1_0 N -0.5573994509 -0.2902327024 -0.0241693105 N 0.6580224000 2 C4_0 C -0.4152419478 -0.3492280427 0.0966055160 C3 -0.0094750000 2 C6_0 C -0.2437235965 -0.3138220168 0.2344980021 C3 -0.1201610000 2 H7_0 H -0.2191778344 -0.2277696001 0.2486860378 H 0.1201610000 0 O0_0 O -0.6227999726 -0.3319100900 -0.0642784800 O1 -0.3770620000 2 O1_0 O -0.5849309218 -0.2430568758 -0.0602510371 O1 -0.3770620000 2 C5_0 C -0.3120512652 -0.3585563381 0.1807390658 C3 -0.1201610000 2 H4_0 H -0.4740767103 -0.3825517595 0.0534223529 H 0.1201610000 0 H6_0 H -0.1645334551 -0.3207244404 0.3017259474 H 0.1201610000 0 H5_0 H -0.2834444121 -0.3999428870 0.2058957151 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2521 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.7331429264 _cell_length_b 24.3919422288 _cell_length_c 15.5301574570 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.0017097909 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4899806880 0.2924501557 -0.8871787368 S2 -0.0456008000 3 C8_0 C 0.3305386063 0.3371441370 -0.7972293548 C3 0.4517458000 2 C11_0 C 0.3660867580 0.2345415105 -0.8199032971 C3 0.0995224000 2 N0_0 N 0.3363445800 0.3931671332 -0.7989593055 N -0.5066723000 2 C9_0 C 0.1827818897 0.3073169369 -0.7186031400 C3 -0.4854364000 2 C1_0 C 0.4428906280 0.1787360808 -0.8584184750 C4 -0.1639421000 3 C10_0 C 0.2059434747 0.2493168804 -0.7328422667 C3 -0.1193350000 2 C2_0 C 0.4726447121 0.4300225366 -0.8623329002 C3 0.4659746000 2 H0_0 H 0.2183067659 0.4134376289 -0.7417670696 H 0.3325750000 0 C0_0 C 0.0301367529 0.3330942787 -0.6353038803 C2 0.5043514000 1 H1_0 H 0.5939679404 0.1731430671 -0.8699377434 H 0.0677642000 0 H2_0 H 0.4445066923 0.1703028036 -0.9283807082 H 0.0677642000 0 H3_0 H 0.3490798535 0.1477326645 -0.8051666931 H 0.0677642000 0 H8_0 H 0.1061503706 0.2198600437 -0.6790020852 H 0.1201610000 0 C3_0 C 0.4367714376 0.4877735141 -0.8452342505 C3 -0.3694294000 2 C7_0 C 0.6516680098 0.4144469950 -0.9453021715 C3 -0.1393062000 2 N2_0 N -0.0959219776 0.3554824280 -0.5667809399 N -0.4826460000 1 N1_0 N 0.2599044687 0.5092885381 -0.7644471524 N 0.6580224000 2 C4_0 C 0.5751990542 0.5262738164 -0.9085696908 C3 -0.0094750000 2 C6_0 C 0.7856826370 0.4530511693 -1.0071619377 C3 -0.1201610000 2 H7_0 H 0.6871905811 0.3712341969 -0.9609071793 H 0.1201610000 0 O0_0 O 0.1343514249 0.4765004934 -0.7021582000 O1 -0.3770620000 2 O1_0 O 0.2325681574 0.5597586718 -0.7564675841 O1 -0.3770620000 2 C5_0 C 0.7485120349 0.5093984398 -0.9890704994 C3 -0.1201610000 2 H4_0 H 0.5417031034 0.5695774398 -0.8925064721 H 0.1201610000 0 H6_0 H 0.9220948362 0.4395775167 -1.0709427409 H 0.1201610000 0 H5_0 H 0.8542444933 0.5395715938 -1.0376689019 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2522 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.4233847802 _cell_length_b 22.1603804605 _cell_length_c 8.3485230856 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8715588859 0.3369150572 0.3962533853 S2 -0.0456008000 3 C8_0 C 0.8753854375 0.2946757780 0.5701191944 C3 0.4517458000 2 C11_0 C 0.8721394972 0.4049453989 0.5001517865 C3 0.0995224000 2 N0_0 N 0.8788186216 0.2332934406 0.5835010145 N -0.5066723000 2 C9_0 C 0.8763116958 0.3329321537 0.7042364671 C3 -0.4854364000 2 C1_0 C 0.8664387693 0.4634177795 0.4119375802 C4 -0.1639421000 3 C10_0 C 0.8748852326 0.3952690356 0.6617479839 C3 -0.1193350000 2 C2_0 C 0.8770387429 0.1880600770 0.4715608122 C3 0.4659746000 2 H0_0 H 0.8821162048 0.2158157237 0.6986773093 H 0.3325750000 0 C0_0 C 0.8756731657 0.3107382025 0.8621425579 C2 0.5043514000 1 H1_0 H 0.9293895073 0.4691779950 0.3287016996 H 0.0677642000 0 H2_0 H 0.8681293727 0.5010064215 0.4976574133 H 0.0677642000 0 H3_0 H 0.7970506441 0.4670244772 0.3422134283 H 0.0677642000 0 H8_0 H 0.8740353745 0.4312813464 0.7500104841 H 0.1201610000 0 C3_0 C 0.8757311232 0.1260828560 0.5217905722 C3 -0.3694294000 2 C7_0 C 0.8751297498 0.1989900727 0.3052013301 C3 -0.1393062000 2 N2_0 N 0.8742970669 0.2908749799 0.9922050024 N -0.4826460000 1 N1_0 N 0.8750840175 0.1088559286 0.6868493653 N 0.6580224000 2 C4_0 C 0.8736138433 0.0791038486 0.4083491123 C3 -0.0094750000 2 C6_0 C 0.8727537490 0.1521482106 0.1958195943 C3 -0.1201610000 2 H7_0 H 0.8762718074 0.2446951426 0.2579217098 H 0.1201610000 0 O0_0 O 0.8638715907 0.0547059298 0.7236334353 O1 -0.3770620000 2 O1_0 O 0.8853038908 0.1490409933 0.7941890784 O1 -0.3770620000 2 C5_0 C 0.8724124632 0.0917367677 0.2464168530 C3 -0.1201610000 2 H4_0 H 0.8741634849 0.0328032422 0.4514141994 H 0.1201610000 0 H6_0 H 0.8718258347 0.1626787566 0.0683968688 H 0.1201610000 0 H5_0 H 0.8720259104 0.0550660689 0.1597946348 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2523 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9103011190 _cell_length_b 8.1824889120 _cell_length_c 10.1149614172 _cell_angle_alpha 90.0157096923 _cell_angle_beta 112.8398294127 _cell_angle_gamma 84.1699469159 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3136334449 0.7216808712 0.7806315323 S2 -0.0456008000 3 C8_0 C 0.5243895896 0.8005468474 0.8531245353 C3 0.4517458000 2 C11_0 C 0.3109322594 0.6825919687 0.9476351685 C3 0.0995224000 2 N0_0 N 0.6033363401 0.8799262252 0.7736394222 N -0.5066723000 2 C9_0 C 0.5882707725 0.7954119021 1.0024386820 C3 -0.4854364000 2 C1_0 C 0.1495085785 0.6154670292 0.9608017884 C4 -0.1639421000 3 C10_0 C 0.4657438700 0.7279940294 1.0553235952 C3 -0.1193350000 2 C2_0 C 0.6655530178 0.8138086127 0.6742730965 C3 0.4659746000 2 H0_0 H 0.6211144837 1.0025127884 0.7883015254 H 0.3325750000 0 C0_0 C 0.7567262198 0.8537443919 1.0899168054 C2 0.5043514000 1 H1_0 H 0.1177467340 0.5010032523 0.9038913917 H 0.0677642000 0 H2_0 H 0.0254907555 0.7046723787 0.9165871465 H 0.0677642000 0 H3_0 H 0.1776456351 0.5914703394 1.0744421073 H 0.0677642000 0 H8_0 H 0.4924794827 0.7138825914 1.1688478745 H 0.1201610000 0 C3_0 C 0.7325544966 0.9134684487 0.5930316379 C3 -0.3694294000 2 C7_0 C 0.6699394355 0.6438538150 0.6493563456 C3 -0.1393062000 2 N2_0 N 0.8957721663 0.9022702629 1.1625025728 N -0.4826460000 1 N1_0 N 0.7310394432 1.0881658867 0.6062983696 N 0.6580224000 2 C4_0 C 0.8018166426 0.8431074922 0.4947087287 C3 -0.0094750000 2 C6_0 C 0.7392693065 0.5764047221 0.5527485065 C3 -0.1201610000 2 H7_0 H 0.6191013458 0.5649873686 0.7091977151 H 0.1201610000 0 O0_0 O 0.6756276340 1.1573335614 0.6958878502 O1 -0.3770620000 2 O1_0 O 0.7832491539 1.1684410971 0.5274564407 O1 -0.3770620000 2 C5_0 C 0.8061242449 0.6760416673 0.4746673745 C3 -0.1201610000 2 H4_0 H 0.8527291926 0.9230508622 0.4360157300 H 0.1201610000 0 H6_0 H 0.7433644352 0.4439314912 0.5394668462 H 0.1201610000 0 H5_0 H 0.8626275084 0.6226964219 0.3998170971 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2524 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5728684738 _cell_length_b 9.8475964520 _cell_length_c 15.3404084386 _cell_angle_alpha 90.0000000000 _cell_angle_beta 70.3411933047 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0216088009 0.0385216387 -0.1528597112 S2 -0.0456008000 3 C8_0 C 0.2079224777 -0.0177544813 -0.1457434068 C3 0.4517458000 2 C11_0 C 0.0107091398 -0.0908308108 -0.2271194786 C3 0.0995224000 2 N0_0 N 0.3004467673 0.0459199636 -0.1003317731 N -0.5066723000 2 C9_0 C 0.2572251525 -0.1365032389 -0.1984435017 C3 -0.4854364000 2 C1_0 C -0.1330837042 -0.1003050225 -0.2607679404 C4 -0.1639421000 3 C10_0 C 0.1446564801 -0.1751200757 -0.2447816530 C3 -0.1193350000 2 C2_0 C 0.2703011241 0.1611761177 -0.0473049132 C3 0.4659746000 2 H0_0 H 0.4210430233 0.0127945480 -0.1149230320 H 0.3325750000 0 C0_0 C 0.4007701125 -0.2118744356 -0.2056592298 C2 0.5043514000 1 H1_0 H -0.2338416036 -0.1620303571 -0.2144469132 H 0.0677642000 0 H2_0 H -0.0945167279 -0.1488853238 -0.3290690560 H 0.0677642000 0 H3_0 H -0.1853221321 -0.0003609582 -0.2665761840 H 0.0677642000 0 H8_0 H 0.1646308857 -0.2627921581 -0.2903005598 H 0.1201610000 0 C3_0 C 0.3999259962 0.2243462771 -0.0219603777 C3 -0.3694294000 2 C7_0 C 0.1129111449 0.2241038703 -0.0143210638 C3 -0.1393062000 2 N2_0 N 0.5174964575 -0.2788131265 -0.2129037682 N -0.4826460000 1 N1_0 N 0.5648363030 0.1715965722 -0.0493681321 N 0.6580224000 2 C4_0 C 0.3702804691 0.3441368520 0.0310250141 C3 -0.0094750000 2 C6_0 C 0.0867657724 0.3422449187 0.0374350102 C3 -0.1201610000 2 H7_0 H 0.0075508672 0.1778737235 -0.0272033772 H 0.1201610000 0 O0_0 O 0.5989691751 0.0622484315 -0.0962583199 O1 -0.3770620000 2 O1_0 O 0.6733470332 0.2335870094 -0.0276701347 O1 -0.3770620000 2 C5_0 C 0.2158708531 0.4044687194 0.0598879818 C3 -0.1201610000 2 H4_0 H 0.4722619219 0.3862705369 0.0493687446 H 0.1201610000 0 H6_0 H -0.0373570219 0.3859480847 0.0613946777 H 0.1201610000 0 H5_0 H 0.1951920149 0.4974756510 0.1005194252 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2525 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 15.7196680995 _cell_length_b 19.3903668454 _cell_length_c 4.0129216300 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4388451642 0.3008961632 0.5074421265 S2 -0.0456008000 3 C8_0 C 0.3379318915 0.3085878266 0.6753226351 C3 0.4517458000 2 C11_0 C 0.4427580406 0.2121965057 0.5755880661 C3 0.0995224000 2 N0_0 N 0.2907678788 0.3675320558 0.7170309256 N -0.5066723000 2 C9_0 C 0.3093516215 0.2438967228 0.7851555262 C3 -0.4854364000 2 C1_0 C 0.5182173397 0.1711869018 0.4699211981 C4 -0.1639421000 3 C10_0 C 0.3696799447 0.1901147014 0.7270473340 C3 -0.1193350000 2 C2_0 C 0.3049405454 0.4346479260 0.6279384416 C3 0.4659746000 2 H0_0 H 0.2341890857 0.3628838961 0.8489418727 H 0.3325750000 0 C0_0 C 0.2296481167 0.2351159258 0.9400696435 C2 0.5043514000 1 H1_0 H 0.5770000976 0.1911171285 0.5822650047 H 0.0677642000 0 H2_0 H 0.5265946600 0.1721828014 0.1983685438 H 0.0677642000 0 H3_0 H 0.5099921841 0.1173809027 0.5479823748 H 0.0677642000 0 H8_0 H 0.3593997649 0.1365378511 0.7970481521 H 0.1201610000 0 C3_0 C 0.2469717014 0.4878532262 0.7288178975 C3 -0.3694294000 2 C7_0 C 0.3757973542 0.4556821029 0.4362033432 C3 -0.1393062000 2 N2_0 N 0.1630954489 0.2288184755 1.0683519337 N -0.4826460000 1 N1_0 N 0.1722341665 0.4741157146 0.9254157691 N 0.6580224000 2 C4_0 C 0.2626796069 0.5571018316 0.6488448830 C3 -0.0094750000 2 C6_0 C 0.3893913068 0.5244037778 0.3583607354 C3 -0.1201610000 2 H7_0 H 0.4196910578 0.4169475694 0.3423666888 H 0.1201610000 0 O0_0 O 0.1251694061 0.5226719845 1.0091597220 O1 -0.3770620000 2 O1_0 O 0.1567116726 0.4126103488 1.0129224339 O1 -0.3770620000 2 C5_0 C 0.3336720015 0.5760611392 0.4678943819 C3 -0.1201610000 2 H4_0 H 0.2170951751 0.5953224605 0.7341678985 H 0.1201610000 0 H6_0 H 0.4436999057 0.5382847754 0.2035004291 H 0.1201610000 0 H5_0 H 0.3457389777 0.6299963221 0.4108559734 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2526 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 32.2113506407 _cell_length_b 4.5033679046 _cell_length_c 27.4221635409 _cell_angle_alpha 90.0000000000 _cell_angle_beta 38.2551347185 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3261708106 0.5851761430 -0.2125754170 S2 -0.0456008000 3 C8_0 C 0.2605965025 0.8255130654 -0.1405661258 C3 0.4517458000 2 C11_0 C 0.3539561511 0.5942994181 -0.1781982191 C3 0.0995224000 2 N0_0 N 0.2181957322 0.9167624143 -0.1383105052 N -0.5066723000 2 C9_0 C 0.2605139357 0.9079075309 -0.0912634157 C3 -0.4854364000 2 C1_0 C 0.4146185401 0.4241178573 -0.2183719161 C4 -0.1639421000 3 C10_0 C 0.3136537552 0.7730511635 -0.1132219038 C3 -0.1193350000 2 C2_0 C 0.1498486894 0.9503146316 -0.0706402770 C3 0.4659746000 2 H0_0 H 0.2384228868 0.9691566696 -0.1903135975 H 0.3325750000 0 C0_0 C 0.2140515093 1.1094427854 -0.0282081258 C2 0.5043514000 1 H1_0 H 0.4101485635 0.3702875760 -0.1753248674 H 0.0677642000 0 H2_0 H 0.4611398411 0.5515589173 -0.2666777839 H 0.0677642000 0 H3_0 H 0.4198142476 0.2144254494 -0.2432540438 H 0.0677642000 0 H8_0 H 0.3218574323 0.8164782164 -0.0822243176 H 0.1201610000 0 C3_0 C 0.1111057415 1.1371182879 -0.0661764803 C3 -0.3694294000 2 C7_0 C 0.1146486124 0.7937745498 -0.0015722364 C3 -0.1393062000 2 N2_0 N 0.1749408884 1.2755059727 0.0243121556 N -0.4826460000 1 N1_0 N 0.1406433466 1.3034740267 -0.1324401685 N 0.6580224000 2 C4_0 C 0.0416725039 1.1682474136 0.0047850721 C3 -0.0094750000 2 C6_0 C 0.0460651281 0.8217803777 0.0670939880 C3 -0.1201610000 2 H7_0 H 0.1421836923 0.6420971121 -0.0033735165 H 0.1201610000 0 O0_0 O 0.2002045767 1.2444218867 -0.1996429999 O1 -0.3770620000 2 O1_0 O 0.1073062464 1.5002514827 -0.1226367539 O1 -0.3770620000 2 C5_0 C 0.0088997888 1.0126791678 0.0712185090 C3 -0.1201610000 2 H4_0 H 0.0140873354 1.3141525721 0.0059695754 H 0.1201610000 0 H6_0 H 0.0209553375 0.6875282459 0.1178543269 H 0.1201610000 0 H5_0 H -0.0451597460 1.0347758024 0.1250516175 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2527 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3591669787 _cell_length_b 13.9486093453 _cell_length_c 10.8051062714 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.6791442864 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7091331116 0.4358426764 0.3340184965 S2 -0.0456008000 3 C8_0 C -0.8798945406 0.3995083736 0.4112429195 C3 0.4517458000 2 C11_0 C -0.8072737161 0.4457892784 0.1934476007 C3 0.0995224000 2 N0_0 N -0.8933241813 0.3761324561 0.5341590903 N -0.5066723000 2 C9_0 C -1.0101741581 0.3978949986 0.3295725619 C3 -0.4854364000 2 C1_0 C -0.7187472298 0.4792006738 0.0814019020 C4 -0.1639421000 3 C10_0 C -0.9657705838 0.4226869765 0.2057880763 C3 -0.1193350000 2 C2_0 C -0.7794225229 0.3574723677 0.6219190145 C3 0.4659746000 2 H0_0 H -1.0076511045 0.3650171813 0.5685404415 H 0.3325750000 0 C0_0 C -1.1669406961 0.3771317232 0.3699808169 C2 0.5043514000 1 H1_0 H -0.6900156885 0.5559430380 0.0878874463 H 0.0677642000 0 H2_0 H -0.7939779941 0.4687143734 -0.0002483066 H 0.0677642000 0 H3_0 H -0.6062494142 0.4397224779 0.0669241454 H 0.0677642000 0 H8_0 H -1.0490662285 0.4224639669 0.1287817756 H 0.1201610000 0 C3_0 C -0.8256350056 0.3395250523 0.7479266687 C3 -0.3694294000 2 C7_0 C -0.6140637620 0.3542640238 0.5950741608 C3 -0.1393062000 2 N2_0 N -1.2962578741 0.3625807679 0.4078149942 N -0.4826460000 1 N1_0 N -0.9889053746 0.3409486110 0.7886792482 N 0.6580224000 2 C4_0 C -0.7104083971 0.3187478773 0.8382274157 C3 -0.0094750000 2 C6_0 C -0.5028118196 0.3322022249 0.6851190002 C3 -0.1201610000 2 H7_0 H -0.5695908860 0.3669120552 0.5017224397 H 0.1201610000 0 O0_0 O -1.0193928157 0.3410087612 0.9016426943 O1 -0.3770620000 2 O1_0 O -1.0990331755 0.3421961570 0.7087435379 O1 -0.3770620000 2 C5_0 C -0.5499112399 0.3141285492 0.8079494677 C3 -0.1201610000 2 H4_0 H -0.7529729187 0.3044936644 0.9316706256 H 0.1201610000 0 H6_0 H -0.3768734369 0.3285093776 0.6591434750 H 0.1201610000 0 H5_0 H -0.4617714724 0.2935373247 0.8768609064 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2528 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.0486154408 _cell_length_b 11.3039378306 _cell_length_c 15.8046391472 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0790890126 0.6819817710 0.8668855847 S2 -0.0456008000 3 C8_0 C -0.1056636094 0.5935862362 0.9528766797 C3 0.4517458000 2 C11_0 C -0.0663118248 0.8081151384 0.9286014867 C3 0.0995224000 2 N0_0 N -0.1269283293 0.4753234884 0.9530429314 N -0.5066723000 2 C9_0 C -0.1016423739 0.6607949670 1.0276449874 C3 -0.4854364000 2 C1_0 C -0.0410776781 0.9237432019 0.8892809463 C4 -0.1639421000 3 C10_0 C -0.0803129299 0.7822957222 1.0123947674 C3 -0.1193350000 2 C2_0 C -0.1439313272 0.3961346745 0.8891501157 C3 0.4659746000 2 H0_0 H -0.1342365894 0.4353241166 1.0118036664 H 0.3325750000 0 C0_0 C -0.1155917221 0.6100589245 1.1081539546 C2 0.5043514000 1 H1_0 H -0.0719753057 0.9953129832 0.9274411745 H 0.0677642000 0 H2_0 H -0.0672038138 0.9314424050 0.8239995554 H 0.0677642000 0 H3_0 H 0.0365500196 0.9361699177 0.8884443842 H 0.0677642000 0 H8_0 H -0.0761000616 0.8481604795 1.0624529008 H 0.1201610000 0 C3_0 C -0.1588294371 0.2732786796 0.9084371854 C3 -0.3694294000 2 C7_0 C -0.1478718966 0.4284586739 0.8029367064 C3 -0.1393062000 2 N2_0 N -0.1251367198 0.5647336272 1.1742971138 N -0.4826460000 1 N1_0 N -0.1608133110 0.2291668583 0.9931005557 N 0.6580224000 2 C4_0 C -0.1721642296 0.1901843151 0.8432493757 C3 -0.0094750000 2 C6_0 C -0.1632073724 0.3453682549 0.7401232049 C3 -0.1201610000 2 H7_0 H -0.1402785465 0.5209484630 0.7852604806 H 0.1201610000 0 O0_0 O -0.1546702776 0.3010867759 1.0545994738 O1 -0.3770620000 2 O1_0 O -0.1685616745 0.1203478741 1.0056195382 O1 -0.3770620000 2 C5_0 C -0.1735228957 0.2247884080 0.7595825770 C3 -0.1201610000 2 H4_0 H -0.1823017893 0.0981683813 0.8608841188 H 0.1201610000 0 H6_0 H -0.1680267485 0.3736900391 0.6743912180 H 0.1201610000 0 H5_0 H -0.1830154990 0.1596685336 0.7096109395 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2529 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I -4' _symmetry_Int_Tables_number 82 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 y,-x,-z 4 -y,x,-z 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,-y+1/2,z+1/2 7 y+1/2,-x+1/2,-z+1/2 8 -y+1/2,x+1/2,-z+1/2 _cell_length_a 18.6409092477 _cell_length_b 18.6409092477 _cell_length_c 7.0588736850 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1221289736 -0.6478114119 0.0506169185 S2 -0.0456008000 3 C8_0 C 0.2064433030 -0.6808008577 0.1019887117 C3 0.4517458000 2 C11_0 C 0.1531757792 -0.5600351413 0.0310752916 C3 0.0995224000 2 N0_0 N 0.2252535712 -0.7515044309 0.1210264402 N -0.5066723000 2 C9_0 C 0.2567293214 -0.6247430068 0.1061611872 C3 -0.4854364000 2 C1_0 C 0.1025844251 -0.5009221537 -0.0165109538 C4 -0.1639421000 3 C10_0 C 0.2254173667 -0.5566106453 0.0633644618 C3 -0.1193350000 2 C2_0 C 0.1842762013 -0.8123238731 0.1397733258 C3 0.4659746000 2 H0_0 H 0.2791790678 -0.7642326105 0.1064520466 H 0.3325750000 0 C0_0 C 0.3297696842 -0.6367162298 0.1467386273 C2 0.5043514000 1 H1_0 H 0.0620077526 -0.4931391687 0.0947799476 H 0.0677642000 0 H2_0 H 0.0740518670 -0.5117543547 -0.1498354055 H 0.0677642000 0 H3_0 H 0.1317511806 -0.4502443170 -0.0325832590 H 0.0677642000 0 H8_0 H 0.2561781842 -0.5071309781 0.0534584674 H 0.1201610000 0 C3_0 C 0.2165844374 -0.8817485736 0.1200037935 C3 -0.3694294000 2 C7_0 C 0.1102075993 -0.8104209009 0.1807168209 C3 -0.1393062000 2 N2_0 N 0.3900562394 -0.6482612551 0.1826029968 N -0.4826460000 1 N1_0 N 0.2910828710 -0.8909374850 0.0750182765 N 0.6580224000 2 C4_0 C 0.1759675703 -0.9444285118 0.1451269706 C3 -0.0094750000 2 C6_0 C 0.0710502089 -0.8728544410 0.2035095624 C3 -0.1201610000 2 H7_0 H 0.0837583145 -0.7589278582 0.2002555284 H 0.1201610000 0 O0_0 O 0.3316354616 -0.8360006041 0.0713736169 O1 -0.3770620000 2 O1_0 O 0.3147265692 -0.9518908924 0.0400889122 O1 -0.3770620000 2 C5_0 C 0.1036576977 -0.9404546699 0.1867258925 C3 -0.1201610000 2 H4_0 H 0.2027689138 -0.9960778184 0.1348685614 H 0.1201610000 0 H6_0 H 0.0141526481 -0.8691680791 0.2379379062 H 0.1201610000 0 H5_0 H 0.0735390831 -0.9897669651 0.2092222659 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2530 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 8.1608976626 _cell_length_b 13.3119334462 _cell_length_c 22.5062777400 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4921188637 0.6351755399 0.7202648390 S2 -0.0456008000 3 C8_0 C 0.2886748480 0.6237775259 0.7401082924 C3 0.4517458000 2 C11_0 C 0.4474096933 0.6334599377 0.6446047681 C3 0.0995224000 2 N0_0 N 0.2238963807 0.6234478088 0.7962862879 N -0.5066723000 2 C9_0 C 0.1902058574 0.6163179462 0.6891586621 C3 -0.4854364000 2 C1_0 C 0.5786789920 0.6489423351 0.5994127968 C4 -0.1639421000 3 C10_0 C 0.2828280593 0.6217239345 0.6355723050 C3 -0.1193350000 2 C2_0 C 0.2947815740 0.6241729662 0.8513357129 C3 0.4659746000 2 H0_0 H 0.0973163677 0.6182694575 0.7993552885 H 0.3325750000 0 C0_0 C 0.0185825125 0.6082304036 0.6919121489 C2 0.5043514000 1 H1_0 H 0.5357958573 0.6262270184 0.5552359355 H 0.0677642000 0 H2_0 H 0.6898453700 0.6064004322 0.6102392845 H 0.0677642000 0 H3_0 H 0.6142505761 0.7286124390 0.5972366583 H 0.0677642000 0 H8_0 H 0.2268974004 0.6180619721 0.5918047906 H 0.1201610000 0 C3_0 C 0.1945646047 0.6155100415 0.9035132181 C3 -0.3694294000 2 C7_0 C 0.4658415016 0.6322337972 0.8605773502 C3 -0.1393062000 2 N2_0 N -0.1244009610 0.6025550863 0.6951405324 N -0.4826460000 1 N1_0 N 0.0191604748 0.6095612507 0.9010348378 N 0.6580224000 2 C4_0 C 0.2658952739 0.6119557672 0.9603355858 C3 -0.0094750000 2 C6_0 C 0.5333552713 0.6298851982 0.9169149231 C3 -0.1201610000 2 H7_0 H 0.5481972666 0.6399797629 0.8228915850 H 0.1201610000 0 O0_0 O -0.0599965180 0.5983241657 0.9480382937 O1 -0.3770620000 2 O1_0 O -0.0527670977 0.6164012386 0.8513088185 O1 -0.3770620000 2 C5_0 C 0.4334982462 0.6191756323 0.9674544320 C3 -0.1201610000 2 H4_0 H 0.1836703200 0.6026912861 0.9979088674 H 0.1201610000 0 H6_0 H 0.6661202742 0.6349408946 0.9216121282 H 0.1201610000 0 H5_0 H 0.4881346284 0.6161758710 1.0115969549 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2531 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.5746353856 _cell_length_b 20.9659443374 _cell_length_c 13.6967732518 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6037252272 0.9377113381 0.3617136277 S2 -0.0456008000 3 C8_0 C -0.4127571830 0.9238133160 0.3957811319 C3 0.4517458000 2 C11_0 C -0.6533300161 0.8573815457 0.3696646259 C3 0.0995224000 2 N0_0 N -0.2927921766 0.9669613167 0.3977700812 N -0.5066723000 2 C9_0 C -0.3916691167 0.8588129926 0.4167128566 C3 -0.4854364000 2 C1_0 C -0.8141622761 0.8352491522 0.3462216668 C4 -0.1639421000 3 C10_0 C -0.5291102681 0.8218475278 0.4005961451 C3 -0.1193350000 2 C2_0 C -0.2883873245 1.0315353648 0.3824147277 C3 0.4659746000 2 H0_0 H -0.1813715156 0.9487300855 0.4069896286 H 0.3325750000 0 C0_0 C -0.2510071611 0.8335225571 0.4526170363 C2 0.5043514000 1 H1_0 H -0.8149169113 0.7829187634 0.3434257258 H 0.0677642000 0 H2_0 H -0.8548196189 0.8535373813 0.2754007448 H 0.0677642000 0 H3_0 H -0.8991053724 0.8499865342 0.4017582695 H 0.0677642000 0 H8_0 H -0.5362013862 0.7709014995 0.4152690203 H 0.1201610000 0 C3_0 C -0.1413751120 1.0639579374 0.3746686924 C3 -0.3694294000 2 C7_0 C -0.4240949125 1.0693882257 0.3745511657 C3 -0.1393062000 2 N2_0 N -0.1347864536 0.8121562992 0.4835932180 N -0.4826460000 1 N1_0 N 0.0054362465 1.0313679291 0.3796297824 N 0.6580224000 2 C4_0 C -0.1350294717 1.1302181153 0.3598143136 C3 -0.0094750000 2 C6_0 C -0.4148116904 1.1346436470 0.3605038967 C3 -0.1201610000 2 H7_0 H -0.5388151944 1.0477156123 0.3816880612 H 0.1201610000 0 O0_0 O 0.0073221743 0.9716449552 0.3958749433 O1 -0.3770620000 2 O1_0 O 0.1287166714 1.0617603229 0.3676196559 O1 -0.3770620000 2 C5_0 C -0.2701716426 1.1656573391 0.3525222820 C3 -0.1201610000 2 H4_0 H -0.0203930281 1.1521723834 0.3559165624 H 0.1201610000 0 H6_0 H -0.5227566650 1.1619844684 0.3564650255 H 0.1201610000 0 H5_0 H -0.2647436988 1.2170989118 0.3425227327 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2532 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.0568282991 _cell_length_b 10.6291647957 _cell_length_c 15.9164485779 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9875637531 0.5718104359 0.3517381768 S2 -0.0456008000 3 C8_0 C 0.9072107465 0.6693323208 0.4311308783 C3 0.4517458000 2 C11_0 C 1.0278112202 0.6965973422 0.2834926931 C3 0.0995224000 2 N0_0 N 0.8693968661 0.6326825769 0.5121995494 N -0.5066723000 2 C9_0 C 0.9111479952 0.7947881072 0.4043643198 C3 -0.4854364000 2 C1_0 C 1.1097446959 0.6738112533 0.1986036560 C4 -0.1639421000 3 C10_0 C 0.9798879213 0.8081983606 0.3203308280 C3 -0.1193350000 2 C2_0 C 0.8505148013 0.5124070082 0.5429084485 C3 0.4659746000 2 H0_0 H 0.8933166321 0.6974568643 0.5594286221 H 0.3325750000 0 C0_0 C 0.8601418114 0.8963221390 0.4564454878 C2 0.5043514000 1 H1_0 H 1.0140922085 0.6203087012 0.1575034461 H 0.0677642000 0 H2_0 H 1.2444559832 0.6225646081 0.2029738770 H 0.0677642000 0 H3_0 H 1.1373134176 0.7643821362 0.1680686825 H 0.0677642000 0 H8_0 H 0.9937230593 0.8985193700 0.2889600787 H 0.1201610000 0 C3_0 C 0.8951833473 0.4829808569 0.6283761316 C3 -0.3694294000 2 C7_0 C 0.7873792874 0.4127069182 0.4915358906 C3 -0.1393062000 2 N2_0 N 0.8179618946 0.9814892209 0.4992986248 N -0.4826460000 1 N1_0 N 0.9596539332 0.5769481972 0.6866340097 N 0.6580224000 2 C4_0 C 0.8859474329 0.3581931806 0.6577485973 C3 -0.0094750000 2 C6_0 C 0.7783656587 0.2906765563 0.5216313022 C3 -0.1201610000 2 H7_0 H 0.7380162038 0.4338690099 0.4282557092 H 0.1201610000 0 O0_0 O 0.9526079064 0.6919353799 0.6656824787 O1 -0.3770620000 2 O1_0 O 1.0215446466 0.5433123886 0.7566432196 O1 -0.3770620000 2 C5_0 C 0.8305884201 0.2620812648 0.6046551024 C3 -0.1201610000 2 H4_0 H 0.9224374871 0.3390382982 0.7229724854 H 0.1201610000 0 H6_0 H 0.7281584434 0.2153469929 0.4809666946 H 0.1201610000 0 H5_0 H 0.8253413115 0.1656325761 0.6274139360 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2533 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.0160294611 _cell_length_b 7.1857983033 _cell_length_c 15.8429609046 _cell_angle_alpha 90.0000000000 _cell_angle_beta 106.8567281840 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1755404094 0.8673298407 0.9171756742 S2 -0.0456008000 3 C8_0 C -0.1402194342 0.7790567807 0.8257580095 C3 0.4517458000 2 C11_0 C -0.3377470479 0.8695307891 0.8639042908 C3 0.0995224000 2 N0_0 N -0.0215690244 0.7495534541 0.8162615552 N -0.5066723000 2 C9_0 C -0.2514556566 0.7527547055 0.7563893475 C3 -0.4854364000 2 C1_0 C -0.4299485589 0.9393165236 0.9090078585 C4 -0.1639421000 3 C10_0 C -0.3629671609 0.8044001338 0.7792568776 C3 -0.1193350000 2 C2_0 C 0.0907837855 0.7026187024 0.8764113027 C3 0.4659746000 2 H0_0 H -0.0127656252 0.7562119334 0.7530237751 H 0.3325750000 0 C0_0 C -0.2470710613 0.6822842957 0.6743649262 C2 0.5043514000 1 H1_0 H -0.4131076087 1.0865539544 0.9274135069 H 0.0677642000 0 H2_0 H -0.4226798426 0.8632784918 0.9704140215 H 0.0677642000 0 H3_0 H -0.5262779952 0.9250223355 0.8644477754 H 0.0677642000 0 H8_0 H -0.4586594502 0.7932519808 0.7347468527 H 0.1201610000 0 C3_0 C 0.2039360231 0.6872303727 0.8495097464 C3 -0.3694294000 2 C7_0 C 0.1024188644 0.6674477562 0.9661510265 C3 -0.1393062000 2 N2_0 N -0.2378769915 0.6232287370 0.6075784850 N -0.4826460000 1 N1_0 N 0.2077997884 0.7378280617 0.7629601399 N 0.6580224000 2 C4_0 C 0.3186613117 0.6298108205 0.9094791573 C3 -0.0094750000 2 C6_0 C 0.2166079697 0.6136019188 1.0244187848 C3 -0.1201610000 2 H7_0 H 0.0196465273 0.6809340502 0.9900375916 H 0.1201610000 0 O0_0 O 0.1048474484 0.7705412406 0.7032865188 O1 -0.3770620000 2 O1_0 O 0.3124609723 0.7526392114 0.7478719381 O1 -0.3770620000 2 C5_0 C 0.3255140689 0.5915284367 0.9960307700 C3 -0.1201610000 2 H4_0 H 0.4006743483 0.6179278505 0.8847918355 H 0.1201610000 0 H6_0 H 0.2214340021 0.5901587749 1.0932583372 H 0.1201610000 0 H5_0 H 0.4143594889 0.5455622320 1.0421128685 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2534 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.1519314442 _cell_length_b 13.4266671442 _cell_length_c 11.3929739273 _cell_angle_alpha 90.0000000000 _cell_angle_beta 120.3505773197 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2439630882 0.5388923413 0.5325384059 S2 -0.0456008000 3 C8_0 C 0.2237765009 0.6237474214 0.6380570075 C3 0.4517458000 2 C11_0 C 0.3919730484 0.4675815101 0.6686071645 C3 0.0995224000 2 N0_0 N 0.1285256787 0.7088678946 0.6003035002 N -0.5066723000 2 C9_0 C 0.3305191065 0.5967345767 0.7745794898 C3 -0.4854364000 2 C1_0 C 0.4641977376 0.3750276173 0.6458216112 C4 -0.1639421000 3 C10_0 C 0.4248324672 0.5081542022 0.7896327231 C3 -0.1193350000 2 C2_0 C -0.0014957580 0.7410716938 0.4776761068 C3 0.4659746000 2 H0_0 H 0.1597873445 0.7619751215 0.6752849788 H 0.3325750000 0 C0_0 C 0.3424103102 0.6521671907 0.8841314614 C2 0.5043514000 1 H1_0 H 0.5405805528 0.3370836768 0.7436799581 H 0.0677642000 0 H2_0 H 0.5463236336 0.3904575936 0.6033564469 H 0.0677642000 0 H3_0 H 0.3645913769 0.3233015292 0.5765884133 H 0.0677642000 0 H8_0 H 0.5139684346 0.4753041363 0.8874607526 H 0.1201610000 0 C3_0 C -0.0778826984 0.8363390806 0.4676946796 C3 -0.3694294000 2 C7_0 C -0.0708560928 0.6835381075 0.3576053528 C3 -0.1393062000 2 N2_0 N 0.3541207653 0.6986042038 0.9756246726 N -0.4826460000 1 N1_0 N -0.0231601053 0.9016948253 0.5821752901 N 0.6580224000 2 C4_0 C -0.2135469028 0.8700158555 0.3436234032 C3 -0.0094750000 2 C6_0 C -0.2059866161 0.7178363020 0.2367456064 C3 -0.1201610000 2 H7_0 H -0.0200929853 0.6100114373 0.3593684125 H 0.1201610000 0 O0_0 O 0.1096623363 0.8805789478 0.6934926208 O1 -0.3770620000 2 O1_0 O -0.1078292007 0.9776387643 0.5708015123 O1 -0.3770620000 2 C5_0 C -0.2784364848 0.8116075571 0.2284206849 C3 -0.1201610000 2 H4_0 H -0.2654542303 0.9431567336 0.3414897883 H 0.1201610000 0 H6_0 H -0.2586467331 0.6697879571 0.1474682034 H 0.1201610000 0 H5_0 H -0.3865769725 0.8368443784 0.1334612495 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2535 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.8020059499 _cell_length_b 14.6261716301 _cell_length_c 22.3727962340 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.2122525676 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3075131446 -0.1086582457 -0.0754641560 S2 -0.0456008000 3 C8_0 C 0.4211178469 -0.1828294450 -0.0359622377 C3 0.4517458000 2 C11_0 C 0.3469890728 -0.1734812888 -0.1412926935 C3 0.0995224000 2 N0_0 N 0.4447164140 -0.1762495635 0.0232591454 N -0.5066723000 2 C9_0 C 0.4864686047 -0.2558777156 -0.0734015944 C3 -0.4854364000 2 C1_0 C 0.2780057047 -0.1423945345 -0.1965016638 C4 -0.1639421000 3 C10_0 C 0.4438368294 -0.2490417520 -0.1331039358 C3 -0.1193350000 2 C2_0 C 0.3920381355 -0.1122563154 0.0668483414 C3 0.4659746000 2 H0_0 H 0.5120608369 -0.2289807336 0.0399077163 H 0.3325750000 0 C0_0 C 0.5789677383 -0.3286866666 -0.0524318387 C2 0.5043514000 1 H1_0 H 0.3411104332 -0.0786660893 -0.2144023484 H 0.0677642000 0 H2_0 H 0.1375148011 -0.1296701775 -0.1871723604 H 0.0677642000 0 H3_0 H 0.3010395910 -0.1948056048 -0.2319496900 H 0.0677642000 0 H8_0 H 0.4846447696 -0.2994991265 -0.1681309872 H 0.1201610000 0 C3_0 C 0.4380048625 -0.1212375060 0.1262311674 C3 -0.3694294000 2 C7_0 C 0.2919479338 -0.0351135971 0.0565518206 C3 -0.1393062000 2 N2_0 N 0.6549773355 -0.3888231157 -0.0339403495 N -0.4826460000 1 N1_0 N 0.5476028941 -0.1934047099 0.1420284651 N 0.6580224000 2 C4_0 C 0.3759019544 -0.0590006287 0.1723362867 C3 -0.0094750000 2 C6_0 C 0.2335220126 0.0260092648 0.1023206669 C3 -0.1201610000 2 H7_0 H 0.2572653242 -0.0211837739 0.0122198189 H 0.1201610000 0 O0_0 O 0.5756428642 -0.2619415487 0.1071903972 O1 -0.3770620000 2 O1_0 O 0.6126208652 -0.1875135124 0.1893877702 O1 -0.3770620000 2 C5_0 C 0.2722538356 0.0137038722 0.1610208288 C3 -0.1201610000 2 H4_0 H 0.4089977766 -0.0718516736 0.2171026556 H 0.1201610000 0 H6_0 H 0.1571474554 0.0845813944 0.0919512098 H 0.1201610000 0 H5_0 H 0.2229017254 0.0615894766 0.1967586824 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2536 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.4497021613 _cell_length_b 15.0945623111 _cell_length_c 11.2733347465 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.4196346883 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8034170975 0.0616592578 -0.0138101814 S2 -0.0456008000 3 C8_0 C -0.8258049614 0.1638669390 -0.0823012544 C3 0.4517458000 2 C11_0 C -0.8905991018 0.0737910881 0.0705024935 C3 0.0995224000 2 N0_0 N -0.7815406632 0.1994987812 -0.1684143042 N -0.5066723000 2 C9_0 C -0.8980795958 0.2068140435 -0.0373212177 C3 -0.4854364000 2 C1_0 C -0.9097529296 0.0009857401 0.1518155295 C4 -0.1639421000 3 C10_0 C -0.9341154037 0.1543030370 0.0489173713 C3 -0.1193350000 2 C2_0 C -0.7184863808 0.1634104072 -0.2315091362 C3 0.4659746000 2 H0_0 H -0.7998903758 0.2635329521 -0.1968784680 H 0.3325750000 0 C0_0 C -0.9314261253 0.2926123044 -0.0720091558 C2 0.5043514000 1 H1_0 H -0.8910923846 -0.0640727497 0.1199839313 H 0.0677642000 0 H2_0 H -0.9851891433 0.0000219714 0.1545092930 H 0.0677642000 0 H3_0 H -0.8697328076 0.0105781276 0.2445521281 H 0.0677642000 0 H8_0 H -0.9923384927 0.1751723216 0.0906229326 H 0.1201610000 0 C3_0 C -0.6845852329 0.2147152573 -0.3212870755 C3 -0.3694294000 2 C7_0 C -0.6838396615 0.0758303756 -0.2139080466 C3 -0.1393062000 2 N2_0 N -0.9595175192 0.3643277449 -0.0974166464 N -0.4826460000 1 N1_0 N -0.7077360195 0.3062444656 -0.3427809613 N 0.6580224000 2 C4_0 C -0.6258513669 0.1763349082 -0.3930283970 C3 -0.0094750000 2 C6_0 C -0.6252214711 0.0397783279 -0.2845002047 C3 -0.1201610000 2 H7_0 H -0.7038403947 0.0338434898 -0.1449019878 H 0.1201610000 0 O0_0 O -0.6653237449 0.3501620716 -0.4094797846 O1 -0.3770620000 2 O1_0 O -0.7702601128 0.3414949485 -0.2935252145 O1 -0.3770620000 2 C5_0 C -0.5971188011 0.0893543150 -0.3767879204 C3 -0.1201610000 2 H4_0 H -0.6052305098 0.2168714359 -0.4631441600 H 0.1201610000 0 H6_0 H -0.6010960055 -0.0283338682 -0.2682176432 H 0.1201610000 0 H5_0 H -0.5529403358 0.0600110399 -0.4341201455 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2537 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1469118789 _cell_length_b 10.7332991774 _cell_length_c 15.0259662787 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.3174649634 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5435011855 0.1303972363 -0.3913665577 S2 -0.0456008000 3 C8_0 C -0.7461249774 0.0911997487 -0.3962980908 C3 0.4517458000 2 C11_0 C -0.5652390327 0.2858186002 -0.4187586102 C3 0.0995224000 2 N0_0 N -0.8278770142 -0.0218372018 -0.3761043584 N -0.5066723000 2 C9_0 C -0.8254525920 0.1958450822 -0.4210766016 C3 -0.4854364000 2 C1_0 C -0.4238662771 0.3772252022 -0.4256436569 C4 -0.1639421000 3 C10_0 C -0.7211926980 0.3054459652 -0.4327053774 C3 -0.1193350000 2 C2_0 C -0.7759546509 -0.1342399224 -0.3515262332 C3 0.4659746000 2 H0_0 H -0.9537630564 -0.0255828764 -0.3778521101 H 0.3325750000 0 C0_0 C -0.9898908165 0.1892564829 -0.4327446636 C2 0.5043514000 1 H1_0 H -0.3772675452 0.3722864343 -0.3647400060 H 0.0677642000 0 H2_0 H -0.4724043182 0.4716472846 -0.4294896044 H 0.0677642000 0 H3_0 H -0.3111257852 0.3606029200 -0.4882620234 H 0.0677642000 0 H8_0 H -0.7620695778 0.3954642095 -0.4514318390 H 0.1201610000 0 C3_0 C -0.8925276319 -0.2384352949 -0.3316649424 C3 -0.3694294000 2 C7_0 C -0.6083950191 -0.1557926243 -0.3458252198 C3 -0.1393062000 2 N2_0 N -1.1263048402 0.1790826793 -0.4424619692 N -0.4826460000 1 N1_0 N -1.0658108776 -0.2312181095 -0.3358307807 N 0.6580224000 2 C4_0 C -0.8413640841 -0.3543988953 -0.3060265985 C3 -0.0094750000 2 C6_0 C -0.5609510042 -0.2705338856 -0.3198042357 C3 -0.1201610000 2 H7_0 H -0.5118027941 -0.0820767872 -0.3635388379 H 0.1201610000 0 O0_0 O -1.1514549100 -0.3290256687 -0.3293929739 O1 -0.3770620000 2 O1_0 O -1.1288268621 -0.1261010656 -0.3453360927 O1 -0.3770620000 2 C5_0 C -0.6784338709 -0.3706516451 -0.2983803528 C3 -0.1201610000 2 H4_0 H -0.9353274290 -0.4298446688 -0.2912078028 H 0.1201610000 0 H6_0 H -0.4297893698 -0.2823280164 -0.3169380171 H 0.1201610000 0 H5_0 H -0.6434368145 -0.4598477260 -0.2750947686 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2538 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.1427735222 _cell_length_b 23.2258691958 _cell_length_c 7.0613789825 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.5344826516 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0370326022 0.2315842531 -0.5846265883 S2 -0.0456008000 3 C8_0 C -0.0360961087 0.2921638133 -0.4429024501 C3 0.4517458000 2 C11_0 C 0.0215164742 0.1862659344 -0.4280979698 C3 0.0995224000 2 N0_0 N -0.0939420181 0.3439165677 -0.4881694855 N -0.5066723000 2 C9_0 C 0.0117435356 0.2775951403 -0.2809419274 C3 -0.4854364000 2 C1_0 C 0.0433162515 0.1231017772 -0.4677625704 C4 -0.1639421000 3 C10_0 C 0.0452026650 0.2171796984 -0.2764980195 C3 -0.1193350000 2 C2_0 C -0.0220341295 0.3977229479 -0.4945596825 C3 0.4659746000 2 H0_0 H -0.2052561521 0.3448392206 -0.5210897583 H 0.3325750000 0 C0_0 C 0.0117124959 0.3164249816 -0.1270613285 C2 0.5043514000 1 H1_0 H 0.1621424392 0.1131365820 -0.6149155798 H 0.0677642000 0 H2_0 H -0.0762002914 0.1038469022 -0.4770489284 H 0.0677642000 0 H3_0 H 0.0631454325 0.1019618696 -0.3404421047 H 0.0677642000 0 H8_0 H 0.0826508466 0.1972291914 -0.1613197181 H 0.1201610000 0 C3_0 C -0.1213747848 0.4483068210 -0.4971107983 C3 -0.3694294000 2 C7_0 C 0.1524184522 0.4056352213 -0.5023370330 C3 -0.1393062000 2 N2_0 N 0.0110068014 0.3476793919 0.0034567324 N -0.4826460000 1 N1_0 N -0.2970061306 0.4457034572 -0.4969709164 N 0.6580224000 2 C4_0 C -0.0473956899 0.5033786470 -0.5028637258 C3 -0.0094750000 2 C6_0 C 0.2244692957 0.4601039050 -0.5127388537 C3 -0.1201610000 2 H7_0 H 0.2323289761 0.3677905804 -0.5050361081 H 0.1201610000 0 O0_0 O -0.3626843508 0.3971843415 -0.5123196823 O1 -0.3770620000 2 O1_0 O -0.3827830580 0.4911385924 -0.4824687137 O1 -0.3770620000 2 C5_0 C 0.1239277288 0.5094514635 -0.5113761256 C3 -0.1201610000 2 H4_0 H -0.1271310228 0.5407840231 -0.5042192282 H 0.1201610000 0 H6_0 H 0.3607915369 0.4645935844 -0.5214925659 H 0.1201610000 0 H5_0 H 0.1792069769 0.5524556698 -0.5177992308 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2539 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 4.9209398710 _cell_length_b 22.9646730476 _cell_length_c 11.3092477462 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.1068495341 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.4749841498 -0.2142038918 -0.8217605724 S2 -0.0456008000 3 C8_0 C -1.1777550352 -0.2380014373 -0.7150362740 C3 0.4517458000 2 C11_0 C -1.3950773538 -0.1413561375 -0.7892299055 C3 0.0995224000 2 N0_0 N -1.0935726013 -0.2943913017 -0.6881969070 N -0.5066723000 2 C9_0 C -1.0212152354 -0.1901300972 -0.6565161667 C3 -0.4854364000 2 C1_0 C -1.5899557290 -0.0955262019 -0.8559473237 C4 -0.1639421000 3 C10_0 C -1.1489481600 -0.1356168792 -0.6995395599 C3 -0.1193350000 2 C2_0 C -1.2133269467 -0.3464653143 -0.7322156010 C3 0.4659746000 2 H0_0 H -0.9030257241 -0.3005442683 -0.6235392727 H 0.3325750000 0 C0_0 C -0.7636581282 -0.1968663507 -0.5674027759 C2 0.5043514000 1 H1_0 H -1.7680530572 -0.0887892506 -0.8155013993 H 0.0677642000 0 H2_0 H -1.6851560641 -0.1071356733 -0.9518125033 H 0.0677642000 0 H3_0 H -1.4775458629 -0.0541334127 -0.8537214622 H 0.0677642000 0 H8_0 H -1.0598986092 -0.0937912489 -0.6637592845 H 0.1201610000 0 C3_0 C -1.0729117425 -0.4002002294 -0.6892292619 C3 -0.3694294000 2 C7_0 C -1.4756253349 -0.3508947111 -0.8202775155 C3 -0.1393062000 2 N2_0 N -0.5491344761 -0.2040517665 -0.4941226223 N -0.4826460000 1 N1_0 N -0.8081822709 -0.4025492503 -0.5987326003 N 0.6580224000 2 C4_0 C -1.1912829925 -0.4539329428 -0.7356697318 C3 -0.0094750000 2 C6_0 C -1.5864881383 -0.4042300462 -0.8652543310 C3 -0.1201610000 2 H7_0 H -1.5982571817 -0.3123593993 -0.8556992004 H 0.1201610000 0 O0_0 O -0.6887694014 -0.3553852253 -0.5550892028 O1 -0.3770620000 2 O1_0 O -0.6994879144 -0.4507745417 -0.5639904565 O1 -0.3770620000 2 C5_0 C -1.4440525833 -0.4564718237 -0.8241704186 C3 -0.1201610000 2 H4_0 H -1.0745762476 -0.4930004805 -0.6992820406 H 0.1201610000 0 H6_0 H -1.7884653752 -0.4048173559 -0.9339306982 H 0.1201610000 0 H5_0 H -1.5307580096 -0.4980748099 -0.8624381601 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2540 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5108557227 _cell_length_b 11.7330191631 _cell_length_c 10.4120363775 _cell_angle_alpha 90.0000000000 _cell_angle_beta 109.8776954284 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7527563638 0.4409552764 0.0808393188 S2 -0.0456008000 3 C8_0 C -0.7798772194 0.5772159837 0.1302409849 C3 0.4517458000 2 C11_0 C -0.8429072481 0.4677247295 -0.0902811720 C3 0.0995224000 2 N0_0 N -0.7238636656 0.6224128348 0.2594282890 N -0.5066723000 2 C9_0 C -0.8553502293 0.6407007483 0.0160564616 C3 -0.4854364000 2 C1_0 C -0.8672102548 0.3753537754 -0.1943800078 C4 -0.1639421000 3 C10_0 C -0.8884014874 0.5778905999 -0.1086862770 C3 -0.1193350000 2 C2_0 C -0.6957486024 0.5700378409 0.3838145525 C3 0.4659746000 2 H0_0 H -0.6896390693 0.7055550782 0.2689669537 H 0.3325750000 0 C0_0 C -0.8998678367 0.7518626771 0.0305990729 C2 0.5043514000 1 H1_0 H -0.9411166315 0.3130121845 -0.1833630273 H 0.0677642000 0 H2_0 H -0.7738850497 0.3287822116 -0.1853644155 H 0.0677642000 0 H3_0 H -0.9080331356 0.4123463458 -0.2970833899 H 0.0677642000 0 H8_0 H -0.9440419894 0.6129652970 -0.2088603255 H 0.1201610000 0 C3_0 C -0.6118819379 0.6243207566 0.5064434521 C3 -0.3694294000 2 C7_0 C -0.7485356109 0.4620294906 0.3975736623 C3 -0.1393062000 2 N2_0 N -0.9386853044 0.8420858134 0.0485052405 N -0.4826460000 1 N1_0 N -0.5515606219 0.7337626867 0.5061894640 N 0.6580224000 2 C4_0 C -0.5829453102 0.5705655432 0.6336850049 C3 -0.0094750000 2 C6_0 C -0.7195439676 0.4109449726 0.5240035378 C3 -0.1201610000 2 H7_0 H -0.8157555568 0.4199226391 0.3067527437 H 0.1201610000 0 O0_0 O -0.5856689448 0.7914814249 0.3970668599 O1 -0.3770620000 2 O1_0 O -0.4660533481 0.7697622588 0.6137129068 O1 -0.3770620000 2 C5_0 C -0.6354389892 0.4644008376 0.6434269038 C3 -0.1201610000 2 H4_0 H -0.5194897865 0.6154020971 0.7241120434 H 0.1201610000 0 H6_0 H -0.7650940599 0.3286471508 0.5302983296 H 0.1201610000 0 H5_0 H -0.6117625868 0.4237688954 0.7427090273 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2541 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 18.8456025165 _cell_length_b 8.2491395316 _cell_length_c 8.0947099769 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.1539772035 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1905529480 0.8343443819 0.6328757878 S2 -0.0456008000 3 C8_0 C -0.2120198744 0.6355034470 0.5804844631 C3 0.4517458000 2 C11_0 C -0.1142453642 0.7803563347 0.7719446008 C3 0.0995224000 2 N0_0 N -0.2695749155 0.5823020499 0.4684054663 N -0.5066723000 2 C9_0 C -0.1614799408 0.5304190739 0.6712428360 C3 -0.4854364000 2 C1_0 C -0.0697457223 0.9060419281 0.8719659232 C4 -0.1639421000 3 C10_0 C -0.1060497831 0.6155858919 0.7780001845 C3 -0.1193350000 2 C2_0 C -0.3211830701 0.6640531684 0.3609362714 C3 0.4659746000 2 H0_0 H -0.2751206765 0.4578946802 0.4520574751 H 0.3325750000 0 C0_0 C -0.1660435247 0.3602190993 0.6629508805 C2 0.5043514000 1 H1_0 H -0.0176657341 0.8535164908 0.9256678164 H 0.0677642000 0 H2_0 H -0.0965130923 0.9488712522 0.9750322681 H 0.0677642000 0 H3_0 H -0.0604678807 1.0121048654 0.7964204741 H 0.0677642000 0 H8_0 H -0.0622392457 0.5546442724 0.8581678802 H 0.1201610000 0 C3_0 C -0.3744278840 0.5751781853 0.2501452067 C3 -0.3694294000 2 C7_0 C -0.3253590272 0.8348544686 0.3512554735 C3 -0.1393062000 2 N2_0 N -0.1698370206 0.2184459970 0.6607673498 N -0.4826460000 1 N1_0 N -0.3766930002 0.4012420522 0.2453575011 N 0.6580224000 2 C4_0 C -0.4267676136 0.6567910168 0.1374414101 C3 -0.0094750000 2 C6_0 C -0.3772303396 0.9128568134 0.2385760629 C3 -0.1201610000 2 H7_0 H -0.2867714953 0.9092067458 0.4318997688 H 0.1201610000 0 O0_0 O -0.4256386061 0.3313282429 0.1495209439 O1 -0.3770620000 2 O1_0 O -0.3285999485 0.3207645481 0.3382946399 O1 -0.3770620000 2 C5_0 C -0.4282928673 0.8237786575 0.1299197295 C3 -0.1201610000 2 H4_0 H -0.4659392962 0.5856152782 0.0551133930 H 0.1201610000 0 H6_0 H -0.3777143006 1.0450356108 0.2356266954 H 0.1201610000 0 H5_0 H -0.4690217400 0.8839066301 0.0403207641 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2542 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.0715929123 _cell_length_b 12.1537574426 _cell_length_c 12.2728496549 _cell_angle_alpha 90.0000000000 _cell_angle_beta 124.6298632833 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5929228000 0.7064027711 0.9841402328 S2 -0.0456008000 3 C8_0 C 0.6754262734 0.8367248995 1.0350423422 C3 0.4517458000 2 C11_0 C 0.5174455569 0.7076404336 1.0808532130 C3 0.0995224000 2 N0_0 N 0.7475363325 0.8939381689 0.9846073242 N -0.5066723000 2 C9_0 C 0.6417491467 0.8796445632 1.1223850963 C3 -0.4854364000 2 C1_0 C 0.4320811336 0.6099920633 1.0867814966 C4 -0.1639421000 3 C10_0 C 0.5508041428 0.8055168318 1.1465786303 C3 -0.1193350000 2 C2_0 C 0.8421088432 0.8524851217 0.9464856029 C3 0.4659746000 2 H0_0 H 0.7185901292 0.9756347002 0.9596748714 H 0.3325750000 0 C0_0 C 0.6991797311 0.9829823222 1.1845846910 C2 0.5043514000 1 H1_0 H 0.3279819681 0.5864878543 0.9879333082 H 0.0677642000 0 H2_0 H 0.3893369722 0.6285023803 1.1494366603 H 0.0677642000 0 H3_0 H 0.5114132176 0.5376704058 1.1286055555 H 0.0677642000 0 H8_0 H 0.5119291439 0.8246974869 1.2108996467 H 0.1201610000 0 C3_0 C 0.8739685797 0.9146355820 0.8647294498 C3 -0.3694294000 2 C7_0 C 0.9147148115 0.7476707235 0.9878798210 C3 -0.1393062000 2 N2_0 N 0.7488902556 1.0677384145 1.2384541037 N -0.4826460000 1 N1_0 N 0.8095342763 1.0225643404 0.8179018313 N 0.6580224000 2 C4_0 C 0.9686458053 0.8703838337 0.8243655150 C3 -0.0094750000 2 C6_0 C 1.0081682893 0.7059656908 0.9477377115 C3 -0.1201610000 2 H7_0 H 0.9001152835 0.7006105629 1.0558139130 H 0.1201610000 0 O0_0 O 0.7325123281 1.0690801214 0.8583442472 O1 -0.3770620000 2 O1_0 O 0.8295045358 1.0685422909 0.7372472763 O1 -0.3770620000 2 C5_0 C 1.0345568911 0.7665889744 0.8640747185 C3 -0.1201610000 2 H4_0 H 0.9901834450 0.9210205125 0.7628686687 H 0.1201610000 0 H6_0 H 1.0642959527 0.6256300481 0.9847162517 H 0.1201610000 0 H5_0 H 1.1084114861 0.7337162103 0.8327742115 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2543 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.7888299692 _cell_length_b 7.1057500107 _cell_length_c 15.7528710214 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.6147297415 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6642252243 0.1959105986 -0.1257791278 S2 -0.0456008000 3 C8_0 C 0.7051229364 0.0925137146 -0.0653215267 C3 0.4517458000 2 C11_0 C 0.5973604383 0.1554030328 -0.0426662340 C3 0.0995224000 2 N0_0 N 0.7655065282 0.0751762400 -0.0900319464 N -0.5066723000 2 C9_0 C 0.6672245301 0.0288547354 0.0174544492 C3 -0.4854364000 2 C1_0 C 0.5410627428 0.2236487019 -0.0546339368 C4 -0.1639421000 3 C10_0 C 0.6061956197 0.0652671788 0.0288348657 C3 -0.1193350000 2 C2_0 C 0.8086802695 0.1038661244 -0.1702480510 C3 0.4659746000 2 H0_0 H 0.7830807161 0.0199262074 -0.0429912787 H 0.3325750000 0 C0_0 C 0.6883043804 -0.0604078680 0.0812391146 C2 0.5043514000 1 H1_0 H 0.5030623616 0.1579141313 -0.0049367218 H 0.0677642000 0 H2_0 H 0.5382442794 0.1915652290 -0.1214216169 H 0.0677642000 0 H3_0 H 0.5363873187 0.3768284843 -0.0457402233 H 0.0677642000 0 H8_0 H 0.5705645044 0.0251623592 0.0886780113 H 0.1201610000 0 C3_0 C 0.8698038704 0.0706788032 -0.1790259174 C3 -0.3694294000 2 C7_0 C 0.7960962388 0.1637976283 -0.2477232129 C3 -0.1393062000 2 N2_0 N 0.7066383502 -0.1338733054 0.1336670938 N -0.4826460000 1 N1_0 N 0.8886985777 -0.0000499623 -0.1071452281 N 0.6580224000 2 C4_0 C 0.9143731616 0.1031537026 -0.2609196342 C3 -0.0094750000 2 C6_0 C 0.8405198031 0.1933204984 -0.3276877968 C3 -0.1201610000 2 H7_0 H 0.7506763184 0.1813673007 -0.2474582712 H 0.1201610000 0 O0_0 O 0.8504255078 -0.0328625690 -0.0320523737 O1 -0.3770620000 2 O1_0 O 0.9425181742 -0.0283601752 -0.1195430197 O1 -0.3770620000 2 C5_0 C 0.9002743590 0.1659370943 -0.3346377389 C3 -0.1201610000 2 H4_0 H 0.9600095774 0.0734588599 -0.2653183633 H 0.1201610000 0 H6_0 H 0.8284291107 0.2334189222 -0.3863305204 H 0.1201610000 0 H5_0 H 0.9349367694 0.1885814819 -0.3980350619 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2544 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8224600502 _cell_length_b 14.4709386999 _cell_length_c 10.9431727863 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.1858498798 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2455792499 0.3299129639 0.2536879790 S2 -0.0456008000 3 C8_0 C -0.2826742962 0.4168957612 0.1555816096 C3 0.4517458000 2 C11_0 C -0.4078855359 0.3701372486 0.3825410200 C3 0.0995224000 2 N0_0 N -0.1936185847 0.4327417604 0.0322632603 N -0.5066723000 2 C9_0 C -0.4194125428 0.4746362171 0.2219415208 C3 -0.4854364000 2 C1_0 C -0.4361251238 0.3241066194 0.5079005913 C4 -0.1639421000 3 C10_0 C -0.4899526665 0.4463327586 0.3499702185 C3 -0.1193350000 2 C2_0 C -0.0762179200 0.3805158634 -0.0545920833 C3 0.4659746000 2 H0_0 H -0.2288717133 0.4917667969 -0.0091480170 H 0.3325750000 0 C0_0 C -0.4756627693 0.5529565599 0.1667802024 C2 0.5043514000 1 H1_0 H -0.5490575645 0.3559356344 0.5750568260 H 0.0677642000 0 H2_0 H -0.3201748841 0.3321236574 0.5466362808 H 0.0677642000 0 H3_0 H -0.4614179027 0.2498406280 0.5014222280 H 0.0677642000 0 H8_0 H -0.5980594803 0.4822681656 0.4149050318 H 0.1201610000 0 C3_0 C -0.0235097977 0.4088776702 -0.1843178967 C3 -0.3694294000 2 C7_0 C -0.0031997779 0.2968460338 -0.0241790343 C3 -0.1393062000 2 N2_0 N -0.5201347892 0.6184946431 0.1201704694 N -0.4826460000 1 N1_0 N -0.0904326342 0.4911887662 -0.2297178716 N 0.6580224000 2 C4_0 C 0.0958113618 0.3555727290 -0.2748703156 C3 -0.0094750000 2 C6_0 C 0.1129738181 0.2450599832 -0.1151199977 C3 -0.1201610000 2 H7_0 H -0.0374716137 0.2725843455 0.0730397673 H 0.1201610000 0 O0_0 O -0.1775108329 0.5486743077 -0.1504457090 O1 -0.3770620000 2 O1_0 O -0.0608411966 0.5044048784 -0.3457288619 O1 -0.3770620000 2 C5_0 C 0.1645259917 0.2742500615 -0.2415663166 C3 -0.1201610000 2 H4_0 H 0.1306861873 0.3813928292 -0.3714717670 H 0.1201610000 0 H6_0 H 0.1639178394 0.1799816411 -0.0888311365 H 0.1201610000 0 H5_0 H 0.2551844863 0.2323043571 -0.3118180890 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2545 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 3.9322862287 _cell_length_b 7.2211245809 _cell_length_c 43.5543428742 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.6338409154 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6413651058 0.8214083724 -0.5848312472 S2 -0.0456008000 3 C8_0 C -0.5058841073 1.0384350227 -0.5946412015 C3 0.4517458000 2 C11_0 C -0.4608781504 0.8451531033 -0.5463555317 C3 0.0995224000 2 N0_0 N -0.5692936988 1.1243542166 -0.6228734207 N -0.5066723000 2 C9_0 C -0.3183672744 1.1241048839 -0.5688116026 C3 -0.4854364000 2 C1_0 C -0.4905530885 0.6949610518 -0.5233936078 C4 -0.1639421000 3 C10_0 C -0.2992419783 1.0124505661 -0.5416220602 C3 -0.1193350000 2 C2_0 C -0.7463376349 1.0696669581 -0.6506229668 C3 0.4659746000 2 H0_0 H -0.4756850641 1.2581819849 -0.6242673633 H 0.3325750000 0 C0_0 C -0.1597629920 1.2978908225 -0.5702583721 C2 0.5043514000 1 H1_0 H -0.3730536575 0.5660362814 -0.5302164738 H 0.0677642000 0 H2_0 H -0.7595279784 0.6630894480 -0.5212902817 H 0.0677642000 0 H3_0 H -0.3617008278 0.7375163237 -0.5005716329 H 0.0677642000 0 H8_0 H -0.1681279619 1.0569354163 -0.5193028142 H 0.1201610000 0 C3_0 C -0.7778970853 1.1932853272 -0.6766414825 C3 -0.3694294000 2 C7_0 C -0.9039159970 0.8941597933 -0.6554581109 C3 -0.1393062000 2 N2_0 N -0.0220508148 1.4408903489 -0.5717644431 N -0.4826460000 1 N1_0 N -0.6160608031 1.3720327165 -0.6756448194 N 0.6580224000 2 C4_0 C -0.9630917877 1.1410042166 -0.7051535827 C3 -0.0094750000 2 C6_0 C -1.0835700764 0.8448479837 -0.6837972261 C3 -0.1201610000 2 H7_0 H -0.8847547018 0.7933534874 -0.6367677409 H 0.1201610000 0 O0_0 O -0.4504754909 1.4290846903 -0.6504038144 O1 -0.3770620000 2 O1_0 O -0.6363378587 1.4669067052 -0.6996995680 O1 -0.3770620000 2 C5_0 C -1.1152275788 0.9687466171 -0.7088913646 C3 -0.1201610000 2 H4_0 H -0.9818957414 1.2419504394 -0.7238229265 H 0.1201610000 0 H6_0 H -1.2045605513 0.7089657818 -0.6863715785 H 0.1201610000 0 H5_0 H -1.2578706018 0.9292165989 -0.7310630301 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2546 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 4.2094730251 _cell_length_b 15.2319325617 _cell_length_c 9.5427730429 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.1835588619 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0036812208 0.7395359564 0.7810596405 S2 -0.0456008000 3 C8_0 C -0.1315938103 0.7567712819 0.6192988530 C3 0.4517458000 2 C11_0 C 0.0068095580 0.8510824970 0.8178776402 C3 0.0995224000 2 N0_0 N -0.1866025325 0.6863601909 0.5339244569 N -0.5066723000 2 C9_0 C -0.1639180371 0.8466129002 0.5957671650 C3 -0.4854364000 2 C1_0 C 0.1060031858 0.8849045690 0.9515886675 C4 -0.1639421000 3 C10_0 C -0.0827844339 0.8993114339 0.7092192593 C3 -0.1193350000 2 C2_0 C -0.0439314271 0.6735085247 0.3957001742 C3 0.4659746000 2 H0_0 H -0.3255981833 0.6345048277 0.5760975069 H 0.3325750000 0 C0_0 C -0.2744590090 0.8819722840 0.4751743564 C2 0.5043514000 1 H1_0 H 0.3448109579 0.8605470409 0.9652451788 H 0.0677642000 0 H2_0 H -0.0622373580 0.8663454703 1.0468703290 H 0.0677642000 0 H3_0 H 0.1198512584 0.9567215670 0.9462325323 H 0.0677642000 0 H8_0 H -0.0999066496 0.9705997010 0.7117932167 H 0.1201610000 0 C3_0 C -0.1086497026 0.5980030721 0.3155625289 C3 -0.3694294000 2 C7_0 C 0.1829331931 0.7337100600 0.3273313120 C3 -0.1393062000 2 N2_0 N -0.3661248011 0.9116185437 0.3754363790 N -0.4826460000 1 N1_0 N -0.3316995981 0.5314023516 0.3729507512 N 0.6580224000 2 C4_0 C 0.0455874191 0.5859268773 0.1756327139 C3 -0.0094750000 2 C6_0 C 0.3329090282 0.7205032158 0.1896864119 C3 -0.1201610000 2 H7_0 H 0.2464358953 0.7909068274 0.3849402217 H 0.1201610000 0 O0_0 O -0.4903420587 0.5426639569 0.4951662703 O1 -0.3770620000 2 O1_0 O -0.3677394999 0.4644501813 0.3019664344 O1 -0.3770620000 2 C5_0 C 0.2642281067 0.6466887196 0.1114086240 C3 -0.1201610000 2 H4_0 H -0.0096936460 0.5269184365 0.1203883224 H 0.1201610000 0 H6_0 H 0.5123010470 0.7682052439 0.1437522048 H 0.1201610000 0 H5_0 H 0.3858284535 0.6353198054 0.0037889212 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2547 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8002821600 _cell_length_b 11.5089967773 _cell_length_c 11.0024556333 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.6083740073 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3063794227 0.0150508671 0.7200622800 S2 -0.0456008000 3 C8_0 C -0.2209082437 0.0904345158 0.8678782057 C3 0.4517458000 2 C11_0 C -0.1680315163 0.0196604027 0.6780965131 C3 0.0995224000 2 N0_0 N -0.2664750353 0.1115183011 0.9652382954 N -0.5066723000 2 C9_0 C -0.0890408926 0.1175661504 0.8826063028 C3 -0.4854364000 2 C1_0 C -0.1774344391 -0.0315476192 0.5503544640 C4 -0.1639421000 3 C10_0 C -0.0606414750 0.0766794783 0.7744286261 C3 -0.1193350000 2 C2_0 C -0.3953001064 0.1290811515 0.9556368837 C3 0.4659746000 2 H0_0 H -0.1943387835 0.1194568692 1.0629045947 H 0.3325750000 0 C0_0 C 0.0024541941 0.1803269457 0.9939315075 C2 0.5043514000 1 H1_0 H -0.2277203751 0.0283814083 0.4656073147 H 0.0677642000 0 H2_0 H -0.2346874310 -0.1134361089 0.5271269155 H 0.0677642000 0 H3_0 H -0.0747588469 -0.0501249820 0.5581728184 H 0.0677642000 0 H8_0 H 0.0353243342 0.0909733688 0.7666838224 H 0.1201610000 0 C3_0 C -0.4189763182 0.1441748204 1.0734023582 C3 -0.3694294000 2 C7_0 C -0.5104452172 0.1345774459 0.8314849167 C3 -0.1393062000 2 N2_0 N 0.0770560458 0.2322690079 1.0871801193 N -0.4826460000 1 N1_0 N -0.3115664402 0.1402086490 1.2051887501 N 0.6580224000 2 C4_0 C -0.5514974294 0.1627943355 1.0638626728 C3 -0.0094750000 2 C6_0 C -0.6395303047 0.1546160957 0.8239994871 C3 -0.1201610000 2 H7_0 H -0.4961194897 0.1255913506 0.7397932669 H 0.1201610000 0 O0_0 O -0.1895012935 0.1276494970 1.2198470256 O1 -0.3770620000 2 O1_0 O -0.3401441436 0.1487356742 1.3037456641 O1 -0.3770620000 2 C5_0 C -0.6610771312 0.1682246683 0.9408623477 C3 -0.1201610000 2 H4_0 H -0.5642342556 0.1718490124 1.1563672138 H 0.1201610000 0 H6_0 H -0.7257071528 0.1618219329 0.7268009595 H 0.1201610000 0 H5_0 H -0.7628783319 0.1830104057 0.9350614378 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2548 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5384243126 _cell_length_b 14.4468810760 _cell_length_c 7.7162973089 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.7447210384 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7548916578 0.4363299349 -0.7725936310 S2 -0.0456008000 3 C8_0 C -0.7059799035 0.5464637650 -0.6966684977 C3 0.4517458000 2 C11_0 C -0.8935252453 0.4495717862 -0.7324442046 C3 0.0995224000 2 N0_0 N -0.5955841317 0.5853105612 -0.6848308361 N -0.5066723000 2 C9_0 C -0.7968419556 0.5925978747 -0.6448361941 C3 -0.4854364000 2 C1_0 C -0.9802708997 0.3697422321 -0.7686034651 C4 -0.1639421000 3 C10_0 C -0.9026713322 0.5363440041 -0.6665019025 C3 -0.1193350000 2 C2_0 C -0.4947107812 0.5506765702 -0.7199902955 C3 0.4659746000 2 H0_0 H -0.5822539409 0.6535342745 -0.6414500828 H 0.3325750000 0 C0_0 C -0.7791570960 0.6824858377 -0.5697849545 C2 0.5043514000 1 H1_0 H -1.0508042247 0.3811844008 -0.7037709165 H 0.0677642000 0 H2_0 H -0.9323520640 0.3051607116 -0.7126388940 H 0.0677642000 0 H3_0 H -1.0272971127 0.3588744095 -0.9155956413 H 0.0677642000 0 H8_0 H -0.9815311396 0.5598910892 -0.6303602558 H 0.1201610000 0 C3_0 C -0.3892284763 0.6082212692 -0.6961180272 C3 -0.3694294000 2 C7_0 C -0.4870713079 0.4590071969 -0.7794371346 C3 -0.1393062000 2 N2_0 N -0.7605475646 0.7565157414 -0.5045609185 N -0.4826460000 1 N1_0 N -0.3772423830 0.6983378019 -0.6149646016 N 0.6580224000 2 C4_0 C -0.2892525200 0.5766640414 -0.7462652986 C3 -0.0094750000 2 C6_0 C -0.3863093817 0.4284897205 -0.8231541698 C3 -0.1201610000 2 H7_0 H -0.5616885652 0.4105225378 -0.7949844184 H 0.1201610000 0 O0_0 O -0.2777935805 0.7401889400 -0.5788672973 O1 -0.3770620000 2 O1_0 O -0.4670135100 0.7330502064 -0.5764638950 O1 -0.3770620000 2 C5_0 C -0.2878301114 0.4879246860 -0.8112270955 C3 -0.1201610000 2 H4_0 H -0.2145105035 0.6249070022 -0.7323473720 H 0.1201610000 0 H6_0 H -0.3847064208 0.3575816233 -0.8698318764 H 0.1201610000 0 H5_0 H -0.2115543581 0.4638111166 -0.8529416082 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2549 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.3699686412 _cell_length_b 23.2201990101 _cell_length_c 13.9179556364 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.2094048734 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2646824267 -0.3134113454 0.6398145607 S2 -0.0456008000 3 C8_0 C 0.0845316493 -0.3547256875 0.6242316543 C3 0.4517458000 2 C11_0 C 0.1545887307 -0.2488636862 0.6311120913 C3 0.0995224000 2 N0_0 N 0.0759864161 -0.4135950242 0.6270037474 N -0.5066723000 2 C9_0 C -0.0570226632 -0.3186646549 0.6123780612 C3 -0.4854364000 2 C1_0 C 0.2473464651 -0.1929900485 0.6396323723 C4 -0.1639421000 3 C10_0 C -0.0144489735 -0.2588409510 0.6166337280 C3 -0.1193350000 2 C2_0 C 0.1894921165 -0.4555603292 0.6238926300 C3 0.4659746000 2 H0_0 H -0.0360438770 -0.4315585314 0.6291216010 H 0.3325750000 0 C0_0 C -0.2221683623 -0.3400771743 0.5982228635 C2 0.5043514000 1 H1_0 H 0.1553556540 -0.1595923965 0.5950185124 H 0.0677642000 0 H2_0 H 0.3479374491 -0.1957653036 0.6077527165 H 0.0677642000 0 H3_0 H 0.3116971976 -0.1781822546 0.7210721792 H 0.0677642000 0 H8_0 H -0.1082047430 -0.2247718028 0.6082933203 H 0.1201610000 0 C3_0 C 0.1470560485 -0.5152675888 0.6263413843 C3 -0.3694294000 2 C7_0 C 0.3486390985 -0.4431898552 0.6157650404 C3 -0.1393062000 2 N2_0 N -0.3593580194 -0.3583031660 0.5860470093 N -0.4826460000 1 N1_0 N -0.0132686954 -0.5341764342 0.6304449701 N 0.6580224000 2 C4_0 C 0.2616267323 -0.5586369552 0.6224382391 C3 -0.0094750000 2 C6_0 C 0.4595491789 -0.4865243928 0.6121993751 C3 -0.1201610000 2 H7_0 H 0.3875090840 -0.3990673018 0.6102893660 H 0.1201610000 0 O0_0 O -0.1215034972 -0.4969735537 0.6345555099 O1 -0.3770620000 2 O1_0 O -0.0444201537 -0.5866310038 0.6291976699 O1 -0.3770620000 2 C5_0 C 0.4173097601 -0.5447290334 0.6159596476 C3 -0.1201610000 2 H4_0 H 0.2221588264 -0.6030958696 0.6243943636 H 0.1201610000 0 H6_0 H 0.5811557214 -0.4748569335 0.6060735295 H 0.1201610000 0 H5_0 H 0.5054011702 -0.5783179005 0.6123627117 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2550 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.5939462895 _cell_length_b 13.9995094605 _cell_length_c 21.1297809727 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.1152761874 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2300419766 0.5399583326 -0.4499466701 S2 -0.0456008000 3 C8_0 C -0.3872527934 0.6183663445 -0.4313616919 C3 0.4517458000 2 C11_0 C -0.2183419589 0.5227041275 -0.3695534251 C3 0.0995224000 2 N0_0 N -0.4573040845 0.6680451769 -0.4743873108 N -0.5066723000 2 C9_0 C -0.4304849313 0.6288112294 -0.3642781207 C3 -0.4854364000 2 C1_0 C -0.0992292425 0.4557841609 -0.3515399829 C4 -0.1639421000 3 C10_0 C -0.3315462579 0.5749521373 -0.3302020574 C3 -0.1193350000 2 C2_0 C -0.4379500547 0.6620197253 -0.5401723145 C3 0.4659746000 2 H0_0 H -0.5311402513 0.7242066487 -0.4565736749 H 0.3325750000 0 C0_0 C -0.5619769949 0.6828291396 -0.3342410976 C2 0.5043514000 1 H1_0 H -0.1408079234 0.3814462695 -0.3500867628 H 0.0677642000 0 H2_0 H -0.0779162098 0.4738443466 -0.3032936848 H 0.0677642000 0 H3_0 H 0.0142232042 0.4596866747 -0.3853928605 H 0.0677642000 0 H8_0 H -0.3445604187 0.5761231729 -0.2780294752 H 0.1201610000 0 C3_0 C -0.5022538167 0.7341951728 -0.5761018836 C3 -0.3694294000 2 C7_0 C -0.3561169615 0.5859964416 -0.5758611361 C3 -0.1393062000 2 N2_0 N -0.6741367424 0.7252655618 -0.3088954827 N -0.4826460000 1 N1_0 N -0.5945239822 0.8124932840 -0.5456177101 N 0.6580224000 2 C4_0 C -0.4764118766 0.7308934568 -0.6437753956 C3 -0.0094750000 2 C6_0 C -0.3332458821 0.5839906416 -0.6425265566 C3 -0.1201610000 2 H7_0 H -0.3131143782 0.5261409384 -0.5511237403 H 0.1201610000 0 O0_0 O -0.6459943861 0.8736206803 -0.5792593688 O1 -0.3770620000 2 O1_0 O -0.6227489441 0.8182210717 -0.4845503885 O1 -0.3770620000 2 C5_0 C -0.3905349168 0.6572983595 -0.6772323745 C3 -0.1201610000 2 H4_0 H -0.5276422219 0.7873980815 -0.6685614331 H 0.1201610000 0 H6_0 H -0.2698273563 0.5234505167 -0.6677588370 H 0.1201610000 0 H5_0 H -0.3674498962 0.6570069566 -0.7296605697 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2551 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.3441543895 _cell_length_b 4.7241710273 _cell_length_c 27.2317735507 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.3508413921 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8375067162 0.6898866643 0.8693996930 S2 -0.0456008000 3 C8_0 C -0.9751479896 0.4482834859 0.8734576756 C3 0.4517458000 2 C11_0 C -0.7760159127 0.6530715746 0.9314318051 C3 0.0995224000 2 N0_0 N -1.0645106912 0.3762183774 0.8323538499 N -0.5066723000 2 C9_0 C -0.9726373010 0.3438277542 0.9216783585 C3 -0.4854364000 2 C1_0 C -0.6507792079 0.8198183926 0.9540147858 C4 -0.1639421000 3 C10_0 C -0.8595345972 0.4647387643 0.9541162263 C3 -0.1193350000 2 C2_0 C -1.2069246473 0.2975015921 0.8328285916 C3 0.4659746000 2 H0_0 H -1.0218610855 0.3726285790 0.7988771544 H 0.3325750000 0 C0_0 C -1.0665652612 0.1315521798 0.9358705932 C2 0.5043514000 1 H1_0 H -0.6762842915 1.0468185958 0.9554812737 H 0.0677642000 0 H2_0 H -0.5549071039 0.7989214634 0.9337335514 H 0.0677642000 0 H3_0 H -0.6235733513 0.7482868641 0.9920811490 H 0.0677642000 0 H8_0 H -0.8414582496 0.4056180717 0.9928414380 H 0.1201610000 0 C3_0 C -1.2754726819 0.1022811934 0.7983037256 C3 -0.3694294000 2 C7_0 C -1.2910744688 0.4079340244 0.8687705800 C3 -0.1393062000 2 N2_0 N -1.1458792533 -0.0440284080 0.9470231319 N -0.4826460000 1 N1_0 N -1.2008986015 -0.0225741517 0.7599905778 N 0.6580224000 2 C4_0 C -1.4188602547 0.0195284460 0.8008533438 C3 -0.0094750000 2 C6_0 C -1.4327794557 0.3270148026 0.8704567344 C3 -0.1201610000 2 H7_0 H -1.2430196785 0.5641810283 0.8948081074 H 0.1201610000 0 O0_0 O -1.0917942927 0.1040347731 0.7470327886 O1 -0.3770620000 2 O1_0 O -1.2457045600 -0.2488182103 0.7406405586 O1 -0.3770620000 2 C5_0 C -1.4980793436 0.1313852042 0.8366136595 C3 -0.1201610000 2 H4_0 H -1.4653753654 -0.1302536438 0.7735009861 H 0.1201610000 0 H6_0 H -1.4951093281 0.4203285210 0.8982112101 H 0.1201610000 0 H5_0 H -1.6106652418 0.0744497659 0.8372954220 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2552 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.7228522702 _cell_length_b 4.2078792714 _cell_length_c 63.5414999145 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.3162184857 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4030178101 0.4940719782 -0.0607727661 S2 -0.0456008000 3 C8_0 C 0.4882874806 0.6875351182 -0.0584266339 C3 0.4517458000 2 C11_0 C 0.3840491739 0.4842366106 -0.0336896563 C3 0.0995224000 2 N0_0 N 0.5297873911 0.7805414668 -0.0762841123 N -0.5066723000 2 C9_0 C 0.5017866552 0.7377023354 -0.0372042369 C3 -0.4854364000 2 C1_0 C 0.3128205307 0.3460355597 -0.0241591398 C4 -0.1639421000 3 C10_0 C 0.4421449208 0.6192349032 -0.0233916529 C3 -0.1193350000 2 C2_0 C 0.6055145176 0.7316390369 -0.0807476362 C3 0.4659746000 2 H0_0 H 0.5033716142 0.8912406377 -0.0883845638 H 0.3325750000 0 C0_0 C 0.5644626189 0.9071891693 -0.0301540065 C2 0.5043514000 1 H1_0 H 0.3124045152 0.3782525080 -0.0070261310 H 0.0677642000 0 H2_0 H 0.3087654781 0.0897638119 -0.0272669866 H 0.0677642000 0 H3_0 H 0.2617841581 0.4588484995 -0.0299324290 H 0.0677642000 0 H8_0 H 0.4410968681 0.6458720087 -0.0063544568 H 0.1201610000 0 C3_0 C 0.6424067336 0.8587486107 -0.0993560601 C3 -0.3694294000 2 C7_0 C 0.6497784842 0.5460279042 -0.0675307210 C3 -0.1393062000 2 N2_0 N 0.6159189682 1.0513690291 -0.0242605067 N -0.4826460000 1 N1_0 N 0.6028804806 1.0463602686 -0.1143084855 N 0.6580224000 2 C4_0 C 0.7195962742 0.8049233077 -0.1038258145 C3 -0.0094750000 2 C6_0 C 0.7256050458 0.4926331736 -0.0723862068 C3 -0.1201610000 2 H7_0 H 0.6233898602 0.4372719304 -0.0535128220 H 0.1201610000 0 O0_0 O 0.6372421995 1.1357571031 -0.1308265140 O1 -0.3770620000 2 O1_0 O 0.5345836216 1.1150117737 -0.1102565550 O1 -0.3770620000 2 C5_0 C 0.7615858007 0.6232587500 -0.0905473574 C3 -0.1201610000 2 H4_0 H 0.7453117083 0.9099739142 -0.1180266621 H 0.1201610000 0 H6_0 H 0.7572728033 0.3422858995 -0.0619673419 H 0.1201610000 0 H5_0 H 0.8211821456 0.5797626371 -0.0944094266 H 0.1201610000 0 O0_1 O 0.3964796590 0.6434541365 -0.1197868682 O1 -0.3770620000 2 N1_1 N 0.4304167219 0.7283903311 -0.1364698458 N 0.6580224000 2 O1_1 O 0.4980149706 0.6515921956 -0.1408254288 O1 -0.3770620000 2 C3_1 C 0.3912601792 0.9206419871 -0.1512309013 C3 -0.3694294000 2 C2_1 C 0.4281758049 1.0473212563 -0.1698466743 C3 0.4659746000 2 C4_1 C 0.3144555984 0.9804177854 -0.1465242033 C3 -0.0094750000 2 N0_1 N 0.5033466357 0.9897211680 -0.1746622584 N -0.5066723000 2 C7_1 C 0.3845033008 1.2413240414 -0.1827157666 C3 -0.1393062000 2 C5_1 C 0.2729259808 1.1685474071 -0.1595350406 C3 -0.1201610000 2 H4_1 H 0.2887162793 0.8748879330 -0.1323411919 H 0.1201610000 0 C8_1 C 0.5449525379 1.0964699213 -0.1921692498 C3 0.4517458000 2 H0_1 H 0.5295374704 0.8721425668 -0.1628052051 H 0.3325750000 0 C6_1 C 0.3091407926 1.3011503718 -0.1775961710 C3 -0.1201610000 2 H7_1 H 0.4110398338 1.3513098746 -0.1966699510 H 0.1201610000 0 H5_1 H 0.2136307456 1.2164826747 -0.1555150726 H 0.1201610000 0 S0_1 S 0.6289348393 1.2971806902 -0.1892077840 S2 -0.0456008000 3 C9_1 C 0.5312074160 1.0623548450 -0.2135051157 C3 -0.4854364000 2 H6_1 H 0.2780628811 1.4586760073 -0.1877053982 H 0.1201610000 0 C11_1 C 0.6463406170 1.3361499941 -0.2162313671 C3 0.0995224000 2 C0_1 C 0.4693021894 0.8894639992 -0.2207974357 C2 0.5043514000 1 C10_1 C 0.5889399234 1.2038369109 -0.2269592065 C3 -0.1193350000 2 C1_1 C 0.7159355972 1.4950011065 -0.2252429930 C4 -0.1639421000 3 N2_1 N 0.4180771494 0.7431785432 -0.2266266782 N -0.4826460000 1 H8_1 H 0.5881456639 1.2029077389 -0.2440556382 H 0.1201610000 0 H1_1 H 0.7122597130 1.5098825553 -0.2423959995 H 0.0677642000 0 H2_1 H 0.7680528098 1.3666401454 -0.2218022970 H 0.0677642000 0 H3_1 H 0.7215261631 1.7382746245 -0.2192445521 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2553 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'I 4_1/a' _symmetry_Int_Tables_number 88 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -y,x+1/2,z+1/4 4 y+1/2,-x,z+3/4 5 -x,-y+1/2,-z+1/4 6 x+1/2,y,-z+3/4 7 y,-x,-z 8 -y+1/2,x+1/2,-z+1/2 9 x+1/2,y+1/2,z+1/2 10 -x,-y,z 11 -y+1/2,x,z+3/4 12 y,-x+1/2,z+1/4 13 -x+1/2,-y,-z+3/4 14 x,y+1/2,-z+1/4 15 y+1/2,-x+1/2,-z+1/2 16 -y,x,-z _cell_length_a 17.6824614708 _cell_length_b 17.6824614708 _cell_length_c 15.6064147714 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0221478844 -0.3718161881 -0.4334532015 S2 -0.0456008000 3 C8_0 C -0.0104287614 -0.3371694903 -0.5297331135 C3 0.4517458000 2 C11_0 C 0.0840546117 -0.4342009325 -0.4824230912 C3 0.0995224000 2 N0_0 N -0.0611944330 -0.2770409618 -0.5316977029 N -0.5066723000 2 C9_0 C 0.0242995828 -0.3745740773 -0.5979268201 C3 -0.4854364000 2 C1_0 C 0.1367799508 -0.4813188237 -0.4300349527 C4 -0.1639421000 3 C10_0 C 0.0776940032 -0.4302070423 -0.5699803368 C3 -0.1193350000 2 C2_0 C -0.1323927255 -0.2786852486 -0.5662513815 C3 0.4659746000 2 H0_0 H -0.0465225523 -0.2266882156 -0.5032865122 H 0.3325750000 0 C0_0 C 0.0111046255 -0.3552917858 -0.6845684453 C2 0.5043514000 1 H1_0 H 0.1074359619 -0.5108112542 -0.3778344106 H 0.0677642000 0 H2_0 H 0.1809673479 -0.4464509666 -0.4000193533 H 0.0677642000 0 H3_0 H 0.1649645055 -0.5232786694 -0.4708153202 H 0.0677642000 0 H8_0 H 0.1111711695 -0.4636196972 -0.6147277763 H 0.1201610000 0 C3_0 C -0.1802931728 -0.2134645182 -0.5677814990 C3 -0.3694294000 2 C7_0 C -0.1626523432 -0.3461417058 -0.6008204176 C3 -0.1393062000 2 N2_0 N 0.0004315469 -0.3376832946 -0.7558042765 N -0.4826460000 1 N1_0 N -0.1574299731 -0.1423798425 -0.5325740544 N 0.6580224000 2 C4_0 C -0.2541997837 -0.2176870895 -0.6011316176 C3 -0.0094750000 2 C6_0 C -0.2353683206 -0.3492711024 -0.6327602430 C3 -0.1201610000 2 H7_0 H -0.1274488962 -0.3965877439 -0.6017484882 H 0.1201610000 0 O0_0 O -0.2018255165 -0.0874946871 -0.5362031597 O1 -0.3770620000 2 O1_0 O -0.0931415681 -0.1365817150 -0.4976788588 O1 -0.3770620000 2 C5_0 C -0.2820844070 -0.2848316433 -0.6329502466 C3 -0.1201610000 2 H4_0 H -0.2881727138 -0.1663875603 -0.5997132408 H 0.1201610000 0 H6_0 H -0.2560511039 -0.4028769068 -0.6579078264 H 0.1201610000 0 H5_0 H -0.3394621760 -0.2880363254 -0.6579688954 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2554 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.6949782651 _cell_length_b 7.2707632143 _cell_length_c 15.6301092476 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.9634320833 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1140418708 0.6543003870 0.8482804632 S2 -0.0456008000 3 C8_0 C -0.1544616295 0.7408582831 0.9446308807 C3 0.4517458000 2 C11_0 C 0.0446271025 0.6455765676 0.8850976531 C3 0.0995224000 2 N0_0 N -0.2757086123 0.7632436190 0.9654888904 N -0.5066723000 2 C9_0 C -0.0473583184 0.7619315881 1.0030349414 C3 -0.4854364000 2 C1_0 C 0.1390098586 0.5850164094 0.8270682331 C4 -0.1639421000 3 C10_0 C 0.0650434459 0.7056379130 0.9685235799 C3 -0.1193350000 2 C2_0 C -0.3811541298 0.8155446874 0.9142047290 C3 0.4659746000 2 H0_0 H -0.2960513141 0.7227733034 1.0258170359 H 0.3325750000 0 C0_0 C -0.0541291445 0.8339193388 1.0862466034 C2 0.5043514000 1 H1_0 H 0.2279902780 0.5523245124 0.8654270015 H 0.0677642000 0 H2_0 H 0.1569545600 0.6941732960 0.7810801756 H 0.0677642000 0 H3_0 H 0.1072955584 0.4630560934 0.7895957857 H 0.0677642000 0 H8_0 H 0.1576384599 0.7107769690 1.0045556051 H 0.1201610000 0 C3_0 C -0.5032419585 0.8002850383 0.9436883252 C3 -0.3694294000 2 C7_0 C -0.3752031382 0.8911843456 0.8313888944 C3 -0.1393062000 2 N2_0 N -0.0635287991 0.8962686540 1.1543432158 N -0.4826460000 1 N1_0 N -0.5225149649 0.7161647304 1.0242201371 N 0.6580224000 2 C4_0 C -0.6104128873 0.8652942171 0.8928197671 C3 -0.0094750000 2 C6_0 C -0.4821431674 0.9498899454 0.7815503664 C3 -0.1201610000 2 H7_0 H -0.2837340156 0.9067157037 0.8075690647 H 0.1201610000 0 O0_0 O -0.4279650978 0.6666517233 1.0746880446 O1 -0.3770620000 2 O1_0 O -0.6315777597 0.6903248159 1.0431460970 O1 -0.3770620000 2 C5_0 C -0.6008790086 0.9391362361 0.8124729110 C3 -0.1201610000 2 H4_0 H -0.7005476646 0.8569900744 0.9188175286 H 0.1201610000 0 H6_0 H -0.4734931493 1.0056444906 0.7177582818 H 0.1201610000 0 H5_0 H -0.6845525790 0.9901085221 0.7742375023 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2555 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 18.9072890392 _cell_length_b 4.5680779747 _cell_length_c 13.8418228567 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7385245233 0.9575507186 0.8429657776 S2 -0.0456008000 3 C8_0 C 0.7012096739 1.1743821940 0.9316946945 C3 0.4517458000 2 C11_0 C 0.8045656564 0.8291493585 0.9196860474 C3 0.0995224000 2 N0_0 N 0.6434988116 1.3553390793 0.9243013445 N -0.5066723000 2 C9_0 C 0.7391834803 1.1450776901 1.0183004793 C3 -0.4854364000 2 C1_0 C 0.8594977411 0.6219873416 0.8839606004 C4 -0.1639421000 3 C10_0 C 0.7974888524 0.9484862097 1.0099211306 C3 -0.1193350000 2 C2_0 C 0.6031896367 1.4440290781 0.8476773514 C3 0.4659746000 2 H0_0 H 0.6291635977 1.4664998238 0.9867757048 H 0.3325750000 0 C0_0 C 0.7217710388 1.3096222898 1.1010520762 C2 0.5043514000 1 H1_0 H 0.8867627310 0.7064264828 0.8197112682 H 0.0677642000 0 H2_0 H 0.8369265048 0.4099174752 0.8630804373 H 0.0677642000 0 H3_0 H 0.8987587535 0.5871602770 0.9409879988 H 0.0677642000 0 H8_0 H 0.8332276590 0.8975066969 1.0691853305 H 0.1201610000 0 C3_0 C 0.5480607572 1.6565502072 0.8613630087 C3 -0.3694294000 2 C7_0 C 0.6124441749 1.3365474871 0.7528140732 C3 -0.1393062000 2 N2_0 N 0.7067061532 1.4556717988 1.1675201358 N -0.4826460000 1 N1_0 N 0.5341347369 1.7909726303 0.9530237913 N 0.6580224000 2 C4_0 C 0.5058334613 1.7481020869 0.7833864509 C3 -0.0094750000 2 C6_0 C 0.5702536967 1.4302700534 0.6772144374 C3 -0.1201610000 2 H7_0 H 0.6536870431 1.1765942222 0.7386172436 H 0.1201610000 0 O0_0 O 0.4848706022 1.9718243960 0.9602950809 O1 -0.3770620000 2 O1_0 O 0.5723214073 1.7256422930 1.0252519535 O1 -0.3770620000 2 C5_0 C 0.5163641551 1.6377485036 0.6916985111 C3 -0.1201610000 2 H4_0 H 0.4650301146 1.9099556514 0.7977530773 H 0.1201610000 0 H6_0 H 0.5787772414 1.3372885407 0.6055756414 H 0.1201610000 0 H5_0 H 0.4837538835 1.7123886193 0.6318266151 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2556 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 10.9222104923 _cell_length_b 8.3143415271 _cell_length_c 13.7001779513 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0075324643 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1675897581 0.7952988350 0.0730885710 S2 -0.0456008000 3 C8_0 C -0.0910319331 0.6208285870 0.1031991161 C3 0.4517458000 2 C11_0 C -0.3062119778 0.6961138884 0.0582757774 C3 0.0995224000 2 N0_0 N 0.0307562152 0.6054013226 0.1258135748 N -0.5066723000 2 C9_0 C -0.1716148057 0.4890011497 0.1001385815 C3 -0.4854364000 2 C1_0 C -0.4171189193 0.7870190978 0.0272063368 C4 -0.1639421000 3 C10_0 C -0.2939252031 0.5348647517 0.0758911812 C3 -0.1193350000 2 C2_0 C 0.1197141291 0.7176441823 0.1445829133 C3 0.4659746000 2 H0_0 H 0.0641517445 0.4894591591 0.1342372422 H 0.3325750000 0 C0_0 C -0.1314414933 0.3299112249 0.1154291322 C2 0.5043514000 1 H1_0 H -0.4981348647 0.7101805494 0.0348821211 H 0.0677642000 0 H2_0 H -0.4103382547 0.8237951024 -0.0496893293 H 0.0677642000 0 H3_0 H -0.4316133580 0.8960324134 0.0712664804 H 0.0677642000 0 H8_0 H -0.3699460674 0.4504736622 0.0727313712 H 0.1201610000 0 C3_0 C 0.2429225951 0.6672100903 0.1642138524 C3 -0.3694294000 2 C7_0 C 0.0971026922 0.8847460439 0.1464072650 C3 -0.1393062000 2 N2_0 N -0.0941363502 0.1988454477 0.1253665853 N -0.4826460000 1 N1_0 N 0.2800756198 0.5017388602 0.1625013672 N 0.6580224000 2 C4_0 C 0.3342880834 0.7801644370 0.1869079040 C3 -0.0094750000 2 C6_0 C 0.1883541890 0.9939072099 0.1692431346 C3 -0.1201610000 2 H7_0 H 0.0061307306 0.9326172144 0.1323516952 H 0.1201610000 0 O0_0 O 0.1986100657 0.3934967231 0.1563352310 O1 -0.3770620000 2 O1_0 O 0.3908379269 0.4674425504 0.1667240727 O1 -0.3770620000 2 C5_0 C 0.3079759759 0.9424942803 0.1902591581 C3 -0.1201610000 2 H4_0 H 0.4250173755 0.7332814080 0.2025375372 H 0.1201610000 0 H6_0 H 0.1658319098 1.1212939835 0.1719726012 H 0.1201610000 0 H5_0 H 0.3783198960 1.0296812403 0.2099386086 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2557 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 15.6580292064 _cell_length_b 5.4307035240 _cell_length_c 14.3460659963 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3473486266 0.2045510768 0.6856700547 S2 -0.0456008000 3 C8_0 C 0.3787121514 0.0411403765 0.7828229229 C3 0.4517458000 2 C11_0 C 0.2621967142 0.0086926487 0.6630182420 C3 0.0995224000 2 N0_0 N 0.4450526123 0.0964475039 0.8413124053 N -0.5066723000 2 C9_0 C 0.3230712966 -0.1579931717 0.7977240962 C3 -0.4854364000 2 C1_0 C 0.2095327402 0.0460478605 0.5776529211 C4 -0.1639421000 3 C10_0 C 0.2572901986 -0.1730236960 0.7288117242 C3 -0.1193350000 2 C2_0 C 0.5038423169 0.2831384046 0.8391580209 C3 0.4659746000 2 H0_0 H 0.4480463237 -0.0001719498 0.9034780763 H 0.3325750000 0 C0_0 C 0.3329526777 -0.3207070920 0.8734252430 C2 0.5043514000 1 H1_0 H 0.2449419017 -0.0095769004 0.5147738007 H 0.0677642000 0 H2_0 H 0.1900999611 0.2385400559 0.5673492559 H 0.0677642000 0 H3_0 H 0.1518568691 -0.0681313942 0.5808096053 H 0.0677642000 0 H8_0 H 0.2089131585 -0.3166817904 0.7283590109 H 0.1201610000 0 C3_0 C 0.5535385247 0.3391600018 0.9203175061 C3 -0.3694294000 2 C7_0 C 0.5177109583 0.4324934632 0.7598838456 C3 -0.1393062000 2 N2_0 N 0.3431752926 -0.4515491194 0.9374583466 N -0.4826460000 1 N1_0 N 0.5420731678 0.2116827132 1.0072886585 N 0.6580224000 2 C4_0 C 0.6132846761 0.5320208707 0.9197074997 C3 -0.0094750000 2 C6_0 C 0.5758030457 0.6249532963 0.7613479655 C3 -0.1201610000 2 H7_0 H 0.4829892271 0.3970481768 0.6956381179 H 0.1201610000 0 O0_0 O 0.5760112224 0.2959170268 1.0790162262 O1 -0.3770620000 2 O1_0 O 0.4974927796 0.0167926585 1.0092736724 O1 -0.3770620000 2 C5_0 C 0.6248608390 0.6751216025 0.8410564865 C3 -0.1201610000 2 H4_0 H 0.6497512049 0.5642892031 0.9830014559 H 0.1201610000 0 H6_0 H 0.5831265644 0.7369599041 0.6988010211 H 0.1201610000 0 H5_0 H 0.6716465447 0.8235104914 0.8407155189 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2558 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 4.1592520718 _cell_length_b 7.2758083569 _cell_length_c 20.6967757042 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2575933315 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1930105455 0.3211785272 -0.2693114224 S2 -0.0456008000 3 C8_0 C -0.2656029541 0.1101902777 -0.3040969741 C3 0.4517458000 2 C11_0 C -0.4066208801 0.2673212944 -0.2001123259 C3 0.0995224000 2 N0_0 N -0.1612876047 0.0498701389 -0.3631007062 N -0.5066723000 2 C9_0 C -0.4559597638 0.0018111674 -0.2629748321 C3 -0.4854364000 2 C1_0 C -0.4440683998 0.4077205815 -0.1482077514 C4 -0.1639421000 3 C10_0 C -0.5312497982 0.0934562024 -0.2038892225 C3 -0.1193350000 2 C2_0 C 0.0240892266 0.1313368195 -0.4095940606 C3 0.4659746000 2 H0_0 H -0.2250713174 -0.0828640896 -0.3763300788 H 0.3325750000 0 C0_0 C -0.5749322223 -0.1717408220 -0.2814859692 C2 0.5043514000 1 H1_0 H -0.5660430670 0.5312932098 -0.1668234359 H 0.0677642000 0 H2_0 H -0.2105718686 0.4500811032 -0.1280179999 H 0.0677642000 0 H3_0 H -0.5868363784 0.3506937393 -0.1085655697 H 0.0677642000 0 H8_0 H -0.6839547688 0.0337994241 -0.1668311309 H 0.1201610000 0 C3_0 C 0.0982685583 0.0333410662 -0.4679096241 C3 -0.3694294000 2 C7_0 C 0.1504500543 0.3111452671 -0.4037150005 C3 -0.1393062000 2 N2_0 N -0.6795598295 -0.3128405596 -0.2990543285 N -0.4826460000 1 N1_0 N -0.0247769834 -0.1462529741 -0.4816228171 N 0.6580224000 2 C4_0 C 0.2925004417 0.1136684372 -0.5156737930 C3 -0.0094750000 2 C6_0 C 0.3393949836 0.3876102668 -0.4514188676 C3 -0.1201610000 2 H7_0 H 0.1033185165 0.3940971885 -0.3610971333 H 0.1201610000 0 O0_0 O -0.1986475334 -0.2265496758 -0.4399739246 O1 -0.3770620000 2 O1_0 O 0.0374598619 -0.2204781004 -0.5344408935 O1 -0.3770620000 2 C5_0 C 0.4136144192 0.2888212653 -0.5078505114 C3 -0.1201610000 2 H4_0 H 0.3455025470 0.0318278850 -0.5582830785 H 0.1201610000 0 H6_0 H 0.4359847983 0.5254127110 -0.4444408191 H 0.1201610000 0 H5_0 H 0.5687420352 0.3490610525 -0.5443626701 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2559 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.4908631293 _cell_length_b 4.2653513505 _cell_length_c 31.7150600516 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.5493124341 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3778506689 -0.0832879594 0.1285999770 S2 -0.0456008000 3 C8_0 C -0.4614420501 -0.2894720950 0.1343760354 C3 0.4517458000 2 C11_0 C -0.3575849445 -0.0432796038 0.1828664791 C3 0.0995224000 2 N0_0 N -0.5052196275 -0.3976312704 0.0992230253 N -0.5066723000 2 C9_0 C -0.4729788330 -0.3244768662 0.1771669015 C3 -0.4854364000 2 C1_0 C -0.2869766564 0.1198652893 0.2010613078 C4 -0.1639421000 3 C10_0 C -0.4138935483 -0.1794300478 0.2042928846 C3 -0.1193350000 2 C2_0 C -0.5818763169 -0.3398224286 0.0893663760 C3 0.4659746000 2 H0_0 H -0.4799443057 -0.5146852751 0.0755643960 H 0.3325750000 0 C0_0 C -0.5343384151 -0.4995737995 0.1915535981 C2 0.5043514000 1 H1_0 H -0.2892757796 0.1365193085 0.2354435152 H 0.0677642000 0 H2_0 H -0.2829325458 0.3594503610 0.1887322919 H 0.0677642000 0 H3_0 H -0.2339323980 -0.0036220133 0.1945352801 H 0.0677642000 0 H8_0 H -0.4129097107 -0.1800764798 0.2386067032 H 0.1201610000 0 C3_0 C -0.6216743181 -0.4679430886 0.0522656159 C3 -0.3694294000 2 C7_0 C -0.6242942542 -0.1444844289 0.1148582924 C3 -0.1393062000 2 N2_0 N -0.5851823868 -0.6474311468 0.2030018190 N -0.4826460000 1 N1_0 N -0.5839575831 -0.6607439889 0.0228840083 N 0.6580224000 2 C4_0 C -0.7000157061 -0.4083626512 0.0427778434 C3 -0.0094750000 2 C6_0 C -0.7011260081 -0.0837464417 0.1044362907 C3 -0.1201610000 2 H7_0 H -0.5955522682 -0.0341857183 0.1426914304 H 0.1201610000 0 O0_0 O -0.5146144078 -0.7328049260 0.0313683501 O1 -0.3770620000 2 O1_0 O -0.6207945846 -0.7501628330 -0.0101848308 O1 -0.3770620000 2 C5_0 C -0.7401770180 -0.2177838955 0.0684635845 C3 -0.1201610000 2 H4_0 H -0.7280820309 -0.5157050544 0.0146147865 H 0.1201610000 0 H6_0 H -0.7311466101 0.0751465402 0.1243956983 H 0.1201610000 0 H5_0 H -0.8006433739 -0.1693890636 0.0602688032 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2560 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1710427913 _cell_length_b 14.1674072118 _cell_length_c 11.6810921498 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.8889880399 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4939820454 0.1495048212 0.8624453591 S2 -0.0456008000 3 C8_0 C 0.5712405396 0.2587716810 0.8418169115 C3 0.4517458000 2 C11_0 C 0.3845732698 0.1956801600 0.9495682186 C3 0.0995224000 2 N0_0 N 0.6760553221 0.2794546789 0.7792402591 N -0.5066723000 2 C9_0 C 0.5069501734 0.3291294113 0.8973057293 C3 -0.4854364000 2 C1_0 C 0.2980021062 0.1298891301 1.0073293873 C4 -0.1639421000 3 C10_0 C 0.4013531704 0.2919419138 0.9582022951 C3 -0.1193350000 2 C2_0 C 0.7747077787 0.2239499874 0.7357132760 C3 0.4659746000 2 H0_0 H 0.6890180813 0.3502949360 0.7617805332 H 0.3325750000 0 C0_0 C 0.5562402753 0.4242797350 0.8956406203 C2 0.5043514000 1 H1_0 H 0.3947596047 0.0766747321 1.0665300934 H 0.0677642000 0 H2_0 H 0.1836611904 0.0911827316 0.9367135699 H 0.0677642000 0 H3_0 H 0.2491481985 0.1692323030 1.0675562349 H 0.0677642000 0 H8_0 H 0.3479123601 0.3364456049 1.0105144245 H 0.1201610000 0 C3_0 C 0.8691051862 0.2655924782 0.6688843973 C3 -0.3694294000 2 C7_0 C 0.7890187091 0.1251299615 0.7522951290 C3 -0.1393062000 2 N2_0 N 0.6046691352 0.5015569443 0.8916144003 N -0.4826460000 1 N1_0 N 0.8647021463 0.3647312010 0.6441875394 N 0.6580224000 2 C4_0 C 0.9701571538 0.2092721388 0.6228183073 C3 -0.0094750000 2 C6_0 C 0.8882024373 0.0713827522 0.7054765338 C3 -0.1201610000 2 H7_0 H 0.7226604276 0.0900336062 0.8038848740 H 0.1201610000 0 O0_0 O 0.9440620041 0.3961476280 0.5817122692 O1 -0.3770620000 2 O1_0 O 0.7798303994 0.4195000506 0.6867442836 O1 -0.3770620000 2 C5_0 C 0.9810627163 0.1128157424 0.6407423246 C3 -0.1201610000 2 H4_0 H 1.0380746918 0.2446431728 0.5723851065 H 0.1201610000 0 H6_0 H 0.8944972769 -0.0044996385 0.7206245903 H 0.1201610000 0 H5_0 H 1.0616767105 0.0697726009 0.6065569182 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2561 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.6292960794 _cell_length_b 8.9330860304 _cell_length_c 13.3680130785 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.9069812606 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6686577078 -0.3099320912 0.6837489672 S2 -0.0456008000 3 C8_0 C -0.6575718537 -0.4965133354 0.7223012764 C3 0.4517458000 2 C11_0 C -0.5918232877 -0.2593944937 0.7775669296 C3 0.0995224000 2 N0_0 N -0.7005564162 -0.6119705584 0.6805760150 N -0.5066723000 2 C9_0 C -0.5953887496 -0.5171209509 0.8047712961 C3 -0.4854364000 2 C1_0 C -0.5703882413 -0.1002746112 0.7928204080 C4 -0.1639421000 3 C10_0 C -0.5588679878 -0.3816627777 0.8344217154 C3 -0.1193350000 2 C2_0 C -0.7645495616 -0.6146695921 0.6103854600 C3 0.4659746000 2 H0_0 H -0.6833648656 -0.7191741732 0.7054036538 H 0.3325750000 0 C0_0 C -0.5725643963 -0.6544409160 0.8578885170 C2 0.5043514000 1 H1_0 H -0.5585585302 -0.0589476797 0.7257591483 H 0.0677642000 0 H2_0 H -0.5273333033 -0.0900526747 0.8697389968 H 0.0677642000 0 H3_0 H -0.6075886268 -0.0258993287 0.7977672760 H 0.0677642000 0 H8_0 H -0.5104302122 -0.3746902715 0.8990226916 H 0.1201610000 0 C3_0 C -0.7972663508 -0.7548994262 0.5734194123 C3 -0.3694294000 2 C7_0 C -0.8015067278 -0.4835868174 0.5704300221 C3 -0.1393062000 2 N2_0 N -0.5523870537 -0.7663939874 0.9051813697 N -0.4826460000 1 N1_0 N -0.7662163491 -0.8971072607 0.6088930492 N 0.6580224000 2 C4_0 C -0.8627363845 -0.7589271636 0.5003527190 C3 -0.0094750000 2 C6_0 C -0.8659877911 -0.4905077794 0.4995814208 C3 -0.1201610000 2 H7_0 H -0.7797939108 -0.3742840727 0.5975315597 H 0.1201610000 0 O0_0 O -0.7085502255 -0.9003702390 0.6808662459 O1 -0.3770620000 2 O1_0 O -0.7962174633 -1.0144894647 0.5689296300 O1 -0.3770620000 2 C5_0 C -0.8972717437 -0.6283219148 0.4633053904 C3 -0.1201610000 2 H4_0 H -0.8850952093 -0.8682325865 0.4758051712 H 0.1201610000 0 H6_0 H -0.8928650670 -0.3861682030 0.4742773749 H 0.1201610000 0 H5_0 H -0.9484946314 -0.6333999790 0.4098108714 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2562 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 14.2532844912 _cell_length_b 21.8746207944 _cell_length_c 7.8586658577 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8211426109 0.4567934534 0.0487370081 S2 -0.0456008000 3 C8_0 C 0.9145296658 0.4830183290 0.1684808460 C3 0.4517458000 2 C11_0 C 0.8456621465 0.3806103085 0.0937222360 C3 0.0995224000 2 N0_0 N 0.9428723730 0.5423936147 0.1898198002 N -0.5066723000 2 C9_0 C 0.9617890949 0.4335418267 0.2436785163 C3 -0.4854364000 2 C1_0 C 0.7882419911 0.3307983755 0.0166736836 C4 -0.1639421000 3 C10_0 C 0.9212804051 0.3759275354 0.2002535674 C3 -0.1193350000 2 C2_0 C 0.9105493816 0.5962701588 0.1244551645 C3 0.4659746000 2 H0_0 H 0.9996395885 0.5493258345 0.2697641024 H 0.3325750000 0 C0_0 C 1.0425952121 0.4408396502 0.3449660835 C2 0.5043514000 1 H1_0 H 0.8171326090 0.2865397582 0.0559911267 H 0.0677642000 0 H2_0 H 0.7893686670 0.3328013911 -0.1231074464 H 0.0677642000 0 H3_0 H 0.7142538644 0.3331978184 0.0555266309 H 0.0677642000 0 H8_0 H 0.9484748738 0.3323145419 0.2447873163 H 0.1201610000 0 C3_0 C 0.9547696877 0.6530702345 0.1694145555 C3 -0.3694294000 2 C7_0 C 0.8340823261 0.5998592982 0.0100959429 C3 -0.1393062000 2 N2_0 N 1.1103196288 0.4472230233 0.4276139795 N -0.4826460000 1 N1_0 N 1.0308673816 0.6568880317 0.2880884064 N 0.6580224000 2 C4_0 C 0.9266657084 0.7082388060 0.0933601643 C3 -0.0094750000 2 C6_0 C 0.8079447423 0.6546365475 -0.0637461106 C3 -0.1201610000 2 H7_0 H 0.7943857226 0.5591622791 -0.0226160577 H 0.1201610000 0 O0_0 O 1.0588230595 0.7083177002 0.3359165637 O1 -0.3770620000 2 O1_0 O 1.0689601657 0.6082818600 0.3414150862 O1 -0.3770620000 2 C5_0 C 0.8551305500 0.7093045613 -0.0247746998 C3 -0.1201610000 2 H4_0 H 0.9647323359 0.7494680265 0.1273980948 H 0.1201610000 0 H6_0 H 0.7502184918 0.6543640913 -0.1548583985 H 0.1201610000 0 H5_0 H 0.8362196322 0.7520585207 -0.0863686811 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2563 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 22.3874612462 _cell_length_b 4.1099767234 _cell_length_c 26.7429912615 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4396319829 0.8418250582 0.6707106753 S2 -0.0456008000 3 C8_0 C -0.3770071561 0.6325843082 0.6516805941 C3 0.4517458000 2 C11_0 C -0.4679367566 0.8680185071 0.6106904618 C3 0.0995224000 2 N0_0 N -0.3353494029 0.5330157877 0.6869325847 N -0.5066723000 2 C9_0 C -0.3783345482 0.5835434713 0.5999553970 C3 -0.4854364000 2 C1_0 C -0.5266518647 1.0283105773 0.6012212287 C4 -0.1639421000 3 C10_0 C -0.4302893088 0.7214129709 0.5771145047 C3 -0.1193350000 2 C2_0 C -0.2750857323 0.5934907143 0.6858219821 C3 0.4659746000 2 H0_0 H -0.3501331649 0.4282156108 0.7195664929 H 0.3325750000 0 C0_0 C -0.3348791573 0.4040810201 0.5734761925 C2 0.5043514000 1 H1_0 H -0.5306107375 1.0939588637 0.5616651185 H 0.0677642000 0 H2_0 H -0.5315016181 1.2508145004 0.6235349472 H 0.0677642000 0 H3_0 H -0.5639797107 0.8646303163 0.6105188863 H 0.0677642000 0 H8_0 H -0.4401051341 0.7052154479 0.5373473788 H 0.1201610000 0 C3_0 C -0.2356426998 0.4812327182 0.7242327958 C3 -0.3694294000 2 C7_0 C -0.2490162878 0.7755426113 0.6466374677 C3 -0.1393062000 2 N2_0 N -0.2991515527 0.2527457040 0.5515427208 N -0.4826460000 1 N1_0 N -0.2559532403 0.2962659329 0.7663532572 N 0.6580224000 2 C4_0 C -0.1740715420 0.5479774696 0.7221491232 C3 -0.0094750000 2 C6_0 C -0.1884309175 0.8383869293 0.6452822459 C3 -0.1201610000 2 H7_0 H -0.2774433192 0.8733238995 0.6173424820 H 0.1201610000 0 O0_0 O -0.3111492138 0.2345207330 0.7704236347 O1 -0.3770620000 2 O1_0 O -0.2189752425 0.1996276920 0.7978357477 O1 -0.3770620000 2 C5_0 C -0.1501851427 0.7239791374 0.6830973621 C3 -0.1201610000 2 H4_0 H -0.1459619878 0.4568116126 0.7521741231 H 0.1201610000 0 H6_0 H -0.1707944491 0.9839712451 0.6145358893 H 0.1201610000 0 H5_0 H -0.1025763033 0.7753731510 0.6825862642 H 0.1201610000 0 O0_1 O -0.4353761798 0.3337554283 0.7739531291 O1 -0.3770620000 2 N1_1 N -0.4902238425 0.2631308290 0.7779136144 N 0.6580224000 2 O1_1 O -0.5273794728 0.3515118693 0.7459646064 O1 -0.3770620000 2 C3_1 C -0.5097969982 0.0790562492 0.8203706650 C3 -0.3694294000 2 C2_1 C -0.4700154868 -0.0177814199 0.8595867341 C3 0.4659746000 2 C4_1 C -0.5708362588 -0.0024382933 0.8221881753 C3 -0.0094750000 2 N0_1 N -0.4100165383 0.0481870620 0.8579566518 N -0.5066723000 2 C7_1 C -0.4954281290 -0.1912402408 0.8999559952 C3 -0.1393062000 2 C5_1 C -0.5939442785 -0.1747147580 0.8620196708 C3 -0.1201610000 2 H4_1 H -0.5991002081 0.0731237200 0.7912501083 H 0.1201610000 0 C8_1 C -0.3670767498 -0.0302699704 0.8934997702 C3 0.4517458000 2 H0_1 H -0.3959554249 0.1483841396 0.8247362950 H 0.3325750000 0 C6_1 C -0.5555033708 -0.2674546910 0.9011249052 C3 -0.1201610000 2 H7_1 H -0.4667698514 -0.2727952861 0.9302465615 H 0.1201610000 0 H5_1 H -0.6410606084 -0.2396512355 0.8623201896 H 0.1201610000 0 S0_1 S -0.3025980715 -0.2217216550 0.8744137755 S2 -0.0456008000 3 C9_1 C -0.3638285899 0.0444033325 0.9444824490 C3 -0.4854364000 2 H6_1 H -0.5725934724 -0.4068966549 0.9327506350 H 0.1201610000 0 C11_1 C -0.2702255458 -0.1978445749 0.9329161635 C3 0.0995224000 2 C0_1 C -0.4082141380 0.2155143020 0.9711604978 C2 0.5043514000 1 C10_1 C -0.3083851155 -0.0536382282 0.9663904929 C3 -0.1193350000 2 C1_1 C -0.2082627722 -0.3194008210 0.9417787288 C4 -0.1639421000 3 N2_1 N -0.4448240456 0.3579631425 0.9934947821 N -0.4826460000 1 H8_1 H -0.2962647191 -0.0059317942 1.0051018819 H 0.1201610000 0 H1_1 H -0.1910752266 -0.2142379160 0.9766270389 H 0.0677642000 0 H2_1 H -0.2073936597 -0.5855612541 0.9457893716 H 0.0677642000 0 H3_1 H -0.1781419717 -0.2522786274 0.9110088090 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2564 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.5114958186 _cell_length_b 16.8373401669 _cell_length_c 20.3187450251 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.9453245128 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1532858441 0.0725879660 -0.0469408053 S2 -0.0456008000 3 C8_0 C -0.0320183922 0.1603752728 -0.0499445327 C3 0.4517458000 2 C11_0 C -0.2497162955 0.0822597245 0.0388657309 C3 0.0995224000 2 N0_0 N 0.0669841577 0.1972684194 -0.1067498867 N -0.5066723000 2 C9_0 C -0.0635696849 0.1944450081 0.0145546150 C3 -0.4854364000 2 C1_0 C -0.3881743300 0.0242770870 0.0743664237 C4 -0.1639421000 3 C10_0 C -0.1876028532 0.1493640910 0.0642858341 C3 -0.1193350000 2 C2_0 C 0.1477006011 0.1679855208 -0.1691871632 C3 0.4659746000 2 H0_0 H 0.0903940988 0.2575183301 -0.1032990655 H 0.3325750000 0 C0_0 C 0.0178863971 0.2662829224 0.0277792744 C2 0.5043514000 1 H1_0 H -0.3518997710 -0.0376122520 0.0604183523 H 0.0677642000 0 H2_0 H -0.5219325211 0.0362825455 0.0627703792 H 0.0677642000 0 H3_0 H -0.4051950423 0.0312731070 0.1291080902 H 0.0677642000 0 H8_0 H -0.2285728397 0.1658745248 0.1173452018 H 0.1201610000 0 C3_0 C 0.2276738456 0.2208873968 -0.2231242901 C3 -0.3694294000 2 C7_0 C 0.1575866508 0.0858609261 -0.1840544820 C3 -0.1393062000 2 N2_0 N 0.0850173640 0.3261304848 0.0388554350 N -0.4826460000 1 N1_0 N 0.2240576153 0.3054954327 -0.2152542185 N 0.6580224000 2 C4_0 C 0.3137430901 0.1909655306 -0.2869962888 C3 -0.0094750000 2 C6_0 C 0.2426813422 0.0576876539 -0.2472719131 C3 -0.1201610000 2 H7_0 H 0.1008855509 0.0436104169 -0.1443336300 H 0.1201610000 0 O0_0 O 0.1693478040 0.3351901623 -0.1569024025 O1 -0.3770620000 2 O1_0 O 0.2742141636 0.3485393623 -0.2661762473 O1 -0.3770620000 2 C5_0 C 0.3222726771 0.1103882385 -0.2993742663 C3 -0.1201610000 2 H4_0 H 0.3760499851 0.2330567913 -0.3259517856 H 0.1201610000 0 H6_0 H 0.2484657764 -0.0063472513 -0.2559862604 H 0.1201610000 0 H5_0 H 0.3917588590 0.0887567763 -0.3489335341 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2565 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.3542316233 _cell_length_b 10.1139091650 _cell_length_c 16.3903916891 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.9338251920 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7360226778 0.4001513615 -0.7461615445 S2 -0.0456008000 3 C8_0 C -0.8183128939 0.5559903776 -0.7727654950 C3 0.4517458000 2 C11_0 C -0.8107322913 0.3346965332 -0.8418929269 C3 0.0995224000 2 N0_0 N -0.7939008630 0.6682814244 -0.7261619535 N -0.5066723000 2 C9_0 C -0.9033069232 0.5559140195 -0.8533599348 C3 -0.4854364000 2 C1_0 C -0.7812267807 0.1924428273 -0.8604977056 C4 -0.1639421000 3 C10_0 C -0.8958661493 0.4295069642 -0.8917467872 C3 -0.1193350000 2 C2_0 C -0.7394135688 0.6832114093 -0.6441128329 C3 0.4659746000 2 H0_0 H -0.8034503708 0.7584110294 -0.7562774433 H 0.3325750000 0 C0_0 C -0.9878729406 0.6695386815 -0.8899061866 C2 0.5043514000 1 H1_0 H -0.8258890652 0.1263041170 -0.8133320837 H 0.0677642000 0 H2_0 H -0.6358280374 0.1707565685 -0.8645157881 H 0.0677642000 0 H3_0 H -0.8567210170 0.1684152975 -0.9199167648 H 0.0677642000 0 H8_0 H -0.9537153933 0.4085456717 -0.9540881996 H 0.1201610000 0 C3_0 C -0.6783924107 0.8091790416 -0.6119675290 C3 -0.3694294000 2 C7_0 C -0.7428213893 0.5778533723 -0.5877113866 C3 -0.1393062000 2 N2_0 N -1.0574487520 0.7648283163 -0.9194008845 N -0.4826460000 1 N1_0 N -0.6758893854 0.9248934196 -0.6624387254 N 0.6580224000 2 C4_0 C -0.6158041772 0.8233567845 -0.5284963454 C3 -0.0094750000 2 C6_0 C -0.6825922798 0.5950412546 -0.5055673231 C3 -0.1201610000 2 H7_0 H -0.8001282861 0.4824764807 -0.6077315760 H 0.1201610000 0 O0_0 O -0.7450948997 0.9189320074 -0.7364670483 O1 -0.3770620000 2 O1_0 O -0.6069749238 1.0289848383 -0.6329700628 O1 -0.3770620000 2 C5_0 C -0.6145776972 0.7173017233 -0.4754882452 C3 -0.1201610000 2 H4_0 H -0.5704269671 0.9200460498 -0.5062352893 H 0.1201610000 0 H6_0 H -0.6906753117 0.5118560416 -0.4639835575 H 0.1201610000 0 H5_0 H -0.5645889934 0.7301293944 -0.4111123430 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2566 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2' _symmetry_Int_Tables_number 18 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x+1/2,y+1/2,-z 4 x+1/2,-y+1/2,-z _cell_length_a 13.7317764095 _cell_length_b 22.6527897070 _cell_length_c 3.8790711059 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3416716611 0.5812219346 0.3538021817 S2 -0.0456008000 3 C8_0 C 0.2287718332 0.6082496828 0.2351876495 C3 0.4517458000 2 C11_0 C 0.3061445444 0.5080989079 0.2962975563 C3 0.0995224000 2 N0_0 N 0.2021407966 0.6662400093 0.2007171946 N -0.5066723000 2 C9_0 C 0.1661067159 0.5612931283 0.1541302329 C3 -0.4854364000 2 C1_0 C 0.3761464334 0.4592872865 0.3688437066 C4 -0.1639421000 3 C10_0 C 0.2114092861 0.5048305674 0.1887855092 C3 -0.1193350000 2 C2_0 C 0.2477488365 0.7178348710 0.2903931730 C3 0.4659746000 2 H0_0 H 0.1366932985 0.6745772426 0.0756808384 H 0.3325750000 0 C0_0 C 0.0686683275 0.5707180635 0.0528057971 C2 0.5043514000 1 H1_0 H 0.4430111733 0.4625967800 0.2139041924 H 0.0677642000 0 H2_0 H 0.3429859131 0.4165795066 0.3074173170 H 0.0677642000 0 H3_0 H 0.3984233546 0.4582007590 0.6410267232 H 0.0677642000 0 H8_0 H 0.1726491326 0.4638556224 0.1361763353 H 0.1201610000 0 C3_0 C 0.2047927737 0.7735659595 0.2014543595 C3 -0.3694294000 2 C7_0 C 0.3367503217 0.7197644522 0.4721157765 C3 -0.1393062000 2 N2_0 N -0.0119450748 0.5801593195 -0.0287438157 N -0.4826460000 1 N1_0 N 0.1145672654 0.7782473170 0.0194357990 N 0.6580224000 2 C4_0 C 0.2518782453 0.8268267864 0.2843317793 C3 -0.0094750000 2 C6_0 C 0.3810386127 0.7728195004 0.5538903415 C3 -0.1201610000 2 H7_0 H 0.3717390961 0.6790409190 0.5537981576 H 0.1201610000 0 O0_0 O 0.0722686539 0.7314179370 -0.0824321971 O1 -0.3770620000 2 O1_0 O 0.0786158565 0.8277471048 -0.0383395342 O1 -0.3770620000 2 C5_0 C 0.3395211633 0.8269694553 0.4578140411 C3 -0.1201610000 2 H4_0 H 0.2168997009 0.8675680887 0.2040330408 H 0.1201610000 0 H6_0 H 0.4488697960 0.7723328468 0.6987026916 H 0.1201610000 0 H5_0 H 0.3767390420 0.8681655454 0.5161444128 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2567 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.1067998016 _cell_length_b 11.6425630915 _cell_length_c 10.4806633979 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.1404456001 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2590516750 0.4399885354 0.0399864871 S2 -0.0456008000 3 C8_0 C -0.2910389927 0.5391238244 0.1421749228 C3 0.4517458000 2 C11_0 C -0.3452711795 0.3307225218 0.0749641537 C3 0.0995224000 2 N0_0 N -0.2565100133 0.6533213998 0.1604232615 N -0.5066723000 2 C9_0 C -0.3704626696 0.4881996695 0.1981013945 C3 -0.4854364000 2 C1_0 C -0.3448135508 0.2122305890 0.0214325710 C4 -0.1639421000 3 C10_0 C -0.4016884029 0.3704754666 0.1574431321 C3 -0.1193350000 2 C2_0 C -0.1654745480 0.7149444309 0.1350297937 C3 0.4659746000 2 H0_0 H -0.3061352825 0.7054522823 0.2006806353 H 0.3325750000 0 C0_0 C -0.4102341118 0.5517034036 0.2861508877 C2 0.5043514000 1 H1_0 H -0.4445474556 0.1702539763 -0.0143680758 H 0.0677642000 0 H2_0 H -0.2668811664 0.1580610843 0.1092359095 H 0.0677642000 0 H3_0 H -0.3227687702 0.2126725842 -0.0698473373 H 0.0677642000 0 H8_0 H -0.4642766672 0.3171668674 0.1876359102 H 0.1201610000 0 C3_0 C -0.1502852369 0.8361707230 0.1622016742 C3 -0.3694294000 2 C7_0 C -0.0806503260 0.6644304167 0.0845516767 C3 -0.1393062000 2 N2_0 N -0.4370831676 0.6093703655 0.3604219219 N -0.4826460000 1 N1_0 N -0.2227232586 0.8973941182 0.2228160641 N 0.6580224000 2 C4_0 C -0.0602161552 0.9007838714 0.1321080147 C3 -0.0094750000 2 C6_0 C 0.0086561284 0.7295084168 0.0575743856 C3 -0.1201610000 2 H7_0 H -0.0838147281 0.5721417426 0.0677862392 H 0.1201610000 0 O0_0 O -0.3117777600 0.8452381720 0.2436382751 O1 -0.3770620000 2 O1_0 O -0.1944585426 1.0005781909 0.2564650670 O1 -0.3770620000 2 C5_0 C 0.0179916956 0.8489447313 0.0785833018 C3 -0.1201610000 2 H4_0 H -0.0539347435 0.9925487448 0.1537238893 H 0.1201610000 0 H6_0 H 0.0728467840 0.6861447601 0.0202572372 H 0.1201610000 0 H5_0 H 0.0885683067 0.8997421165 0.0572450276 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2568 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5175772536 _cell_length_b 11.9357639911 _cell_length_c 13.8517897692 _cell_angle_alpha 90.0000000000 _cell_angle_beta 100.5323588341 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7889391723 0.3134768795 -0.5326729988 S2 -0.0456008000 3 C8_0 C -0.6945919391 0.2369537500 -0.6162981018 C3 0.4517458000 2 C11_0 C -0.7182445833 0.4402125353 -0.5739828606 C3 0.0995224000 2 N0_0 N -0.7177297289 0.1240980211 -0.6347192598 N -0.5066723000 2 C9_0 C -0.6086464636 0.3085925614 -0.6733011231 C3 -0.4854364000 2 C1_0 C -0.7691867039 0.5480140905 -0.5319836642 C4 -0.1639421000 3 C10_0 C -0.6232629362 0.4239561860 -0.6482467256 C3 -0.1193350000 2 C2_0 C -0.7459299069 0.0393365694 -0.5725866838 C3 0.4659746000 2 H0_0 H -0.7263875505 0.0968567576 -0.7061679980 H 0.3325750000 0 C0_0 C -0.5253997429 0.2657583011 -0.7487873838 C2 0.5043514000 1 H1_0 H -0.7562657877 0.5452605660 -0.4517827947 H 0.0677642000 0 H2_0 H -0.9110259683 0.5686010285 -0.5630966275 H 0.0677642000 0 H3_0 H -0.6832565816 0.6153610910 -0.5516904512 H 0.0677642000 0 H8_0 H -0.5615309443 0.4923589893 -0.6822032145 H 0.1201610000 0 C3_0 C -0.8104568964 -0.0677149370 -0.6098792058 C3 -0.3694294000 2 C7_0 C -0.7128275878 0.0532083143 -0.4695920117 C3 -0.1393062000 2 N2_0 N -0.4607927991 0.2256114082 -0.8115037887 N -0.4826460000 1 N1_0 N -0.8522521030 -0.0916685172 -0.7131972537 N 0.6580224000 2 C4_0 C -0.8399426351 -0.1542670425 -0.5459983645 C3 -0.0094750000 2 C6_0 C -0.7430962626 -0.0332839298 -0.4081011546 C3 -0.1201610000 2 H7_0 H -0.6580565554 0.1325389497 -0.4385824700 H 0.1201610000 0 O0_0 O -0.9381192315 -0.1779427284 -0.7420550578 O1 -0.3770620000 2 O1_0 O -0.7990518269 -0.0237735564 -0.7727414789 O1 -0.3770620000 2 C5_0 C -0.8066287427 -0.1382455805 -0.4455745395 C3 -0.1201610000 2 H4_0 H -0.8895669981 -0.2335145538 -0.5789321606 H 0.1201610000 0 H6_0 H -0.7157260697 -0.0198298819 -0.3289960189 H 0.1201610000 0 H5_0 H -0.8290581609 -0.2056917341 -0.3961377845 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2569 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.5949962599 _cell_length_b 17.0596046267 _cell_length_c 15.9573594093 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.1762945026 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8740126240 0.6385557133 0.0785907364 S2 -0.0456008000 3 C8_0 C -0.8527791475 0.7192747539 0.1449285649 C3 0.4517458000 2 C11_0 C -1.0675421323 0.5830453729 0.1385813828 C3 0.0995224000 2 N0_0 N -0.7194773739 0.7900568756 0.1380577358 N -0.5066723000 2 C9_0 C -0.9963342591 0.7029906046 0.2112824792 C3 -0.4854364000 2 C1_0 C -1.1485632894 0.5000364163 0.1146053723 C4 -0.1639421000 3 C10_0 C -1.1170059422 0.6254948898 0.2064520559 C3 -0.1193350000 2 C2_0 C -0.5701621345 0.8181932497 0.0800749556 C3 0.4659746000 2 H0_0 H -0.7223300387 0.8312390179 0.1857809823 H 0.3325750000 0 C0_0 C -1.0187050933 0.7595383485 0.2736669158 C2 0.5043514000 1 H1_0 H -0.9499316251 0.4617889630 0.1262014772 H 0.0677642000 0 H2_0 H -1.2677535878 0.4941774221 0.0461563786 H 0.0677642000 0 H3_0 H -1.2933120309 0.4775174046 0.1544996486 H 0.0677642000 0 H8_0 H -1.2355834178 0.6018440430 0.2521009455 H 0.1201610000 0 C3_0 C -0.4302800563 0.8939307303 0.0926754803 C3 -0.3694294000 2 C7_0 C -0.5448871164 0.7761958209 0.0058910073 C3 -0.1393062000 2 N2_0 N -1.0362925378 0.8078839375 0.3244395379 N -0.4826460000 1 N1_0 N -0.4511115702 0.9449480680 0.1625839997 N 0.6580224000 2 C4_0 C -0.2689883880 0.9225793132 0.0348261148 C3 -0.0094750000 2 C6_0 C -0.3869733554 0.8057631581 -0.0504793239 C3 -0.1201610000 2 H7_0 H -0.6561326204 0.7199112791 -0.0092310220 H 0.1201610000 0 O0_0 O -0.3200246496 1.0093458260 0.1706728120 O1 -0.3770620000 2 O1_0 O -0.6084242342 0.9238394280 0.2138284952 O1 -0.3770620000 2 C5_0 C -0.2447235059 0.8791792922 -0.0362022786 C3 -0.1201610000 2 H4_0 H -0.1669205485 0.9801421451 0.0484052952 H 0.1201610000 0 H6_0 H -0.3725372194 0.7705322127 -0.1062303499 H 0.1201610000 0 H5_0 H -0.1185752303 0.9015936079 -0.0806601280 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2570 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.8908362299 _cell_length_b 8.1027899832 _cell_length_c 23.0906596191 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.6097226186 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3296793249 1.2497378484 0.0711948595 S2 -0.0456008000 3 C8_0 C -0.3344877967 1.0448691422 0.0496126060 C3 0.4517458000 2 C11_0 C -0.2725936384 1.2032246654 0.1461252514 C3 0.0995224000 2 N0_0 N -0.3758575906 0.9822575912 -0.0067392741 N -0.5066723000 2 C9_0 C -0.2907474559 0.9446977041 0.0993231593 C3 -0.4854364000 2 C1_0 C -0.2512976961 1.3350570107 0.1929100209 C4 -0.1639421000 3 C10_0 C -0.2560078640 1.0372172457 0.1535581913 C3 -0.1193350000 2 C2_0 C -0.4208885055 1.0569850408 -0.0603127634 C3 0.4659746000 2 H0_0 H -0.3750524149 0.8549656677 -0.0113709372 H 0.3325750000 0 C0_0 C -0.2863452150 0.7716821884 0.0956780327 C2 0.5043514000 1 H1_0 H -0.3199161606 1.4022209311 0.1933317184 H 0.0677642000 0 H2_0 H -0.1973500959 1.4261609713 0.1853823842 H 0.0677642000 0 H3_0 H -0.2210122156 1.2782371263 0.2372419971 H 0.0677642000 0 H8_0 H -0.2205222636 0.9803166711 0.1966749991 H 0.1201610000 0 C3_0 C -0.4592769160 0.9590835804 -0.1133352406 C3 -0.3694294000 2 C7_0 C -0.4316987432 1.2299477803 -0.0671551342 C3 -0.1393062000 2 N2_0 N -0.2834833491 0.6276458821 0.0920932630 N -0.4826460000 1 N1_0 N -0.4529158332 0.7826513959 -0.1133023063 N 0.6580224000 2 C4_0 C -0.5058505447 1.0339592459 -0.1687064102 C3 -0.0094750000 2 C6_0 C -0.4769469110 1.3013609922 -0.1221611177 C3 -0.1201610000 2 H7_0 H -0.4035041543 1.3113100779 -0.0289429628 H 0.1201610000 0 O0_0 O -0.4176403061 0.7068174149 -0.0642064391 O1 -0.3770620000 2 O1_0 O -0.4826664687 0.7062759166 -0.1617897503 O1 -0.3770620000 2 C5_0 C -0.5148736480 1.2034476994 -0.1733986908 C3 -0.1201610000 2 H4_0 H -0.5347665030 0.9532415507 -0.2070816829 H 0.1201610000 0 H6_0 H -0.4822428329 1.4353859344 -0.1252724754 H 0.1201610000 0 H5_0 H -0.5510860411 1.2604639449 -0.2164292566 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2571 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.5899145522 _cell_length_b 10.5940831662 _cell_length_c 15.0447846652 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.8682766173 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7557883809 0.1439754436 -0.3472106820 S2 -0.0456008000 3 C8_0 C -0.9777148898 0.1695906021 -0.3841664859 C3 0.4517458000 2 C11_0 C -0.7180144261 0.3015112032 -0.3633929026 C3 0.0995224000 2 N0_0 N -1.0986860099 0.0833604202 -0.3863178132 N -0.5066723000 2 C9_0 C -1.0202497074 0.2970048157 -0.4097234403 C3 -0.4854364000 2 C1_0 C -0.5401821572 0.3447085683 -0.3451099027 C4 -0.1639421000 3 C10_0 C -0.8706202532 0.3702852242 -0.3960357522 C3 -0.1193350000 2 C2_0 C -1.0923963702 -0.0452806383 -0.3757936802 C3 0.4659746000 2 H0_0 H -1.2184311733 0.1190792607 -0.3965036804 H 0.3325750000 0 C0_0 C -1.1950674606 0.3439710789 -0.4526731274 C2 0.5043514000 1 H1_0 H -0.4390090857 0.3309598914 -0.2655460329 H 0.0677642000 0 H2_0 H -0.5459764482 0.4453412959 -0.3636337238 H 0.0677642000 0 H3_0 H -0.4971923065 0.2939603776 -0.3930676705 H 0.0677642000 0 H8_0 H -0.8777941432 0.4705723783 -0.4130276466 H 0.1201610000 0 C3_0 C -1.2394049832 -0.1126636017 -0.3779923482 C3 -0.3694294000 2 C7_0 C -0.9461686412 -0.1185832304 -0.3639903812 C3 -0.1393062000 2 N2_0 N -1.3408915388 0.3829132736 -0.4918224731 N -0.4826460000 1 N1_0 N -1.3926326272 -0.0503492468 -0.3842298211 N 0.6580224000 2 C4_0 C -1.2394897415 -0.2450996116 -0.3738663108 C3 -0.0094750000 2 C6_0 C -0.9459479511 -0.2487748337 -0.3556334058 C3 -0.1201610000 2 H7_0 H -0.8321814271 -0.0731908677 -0.3634588934 H 0.1201610000 0 O0_0 O -1.3994302870 0.0696933742 -0.3875717412 O1 -0.3770620000 2 O1_0 O -1.5155079947 -0.1140240952 -0.3857038816 O1 -0.3770620000 2 C5_0 C -1.0934806444 -0.3133238755 -0.3618070469 C3 -0.1201610000 2 H4_0 H -1.3578353237 -0.2919092175 -0.3811327623 H 0.1201610000 0 H6_0 H -0.8290505554 -0.3008776292 -0.3456475056 H 0.1201610000 0 H5_0 H -1.0952183955 -0.4158509313 -0.3579580028 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2572 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 5.1564449197 _cell_length_b 5.6119217762 _cell_length_c 11.4023010207 _cell_angle_alpha 102.4228490696 _cell_angle_beta 86.4100280419 _cell_angle_gamma 79.3959734454 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4741745613 0.2556993298 0.8592065929 S2 -0.0456008000 3 C8_0 C 0.6990906349 0.3649872679 0.7766449706 C3 0.4517458000 2 C11_0 C 0.4739912525 0.4838461702 0.9891661036 C3 0.0995224000 2 N0_0 N 0.7958551522 0.2728270010 0.6577440571 N -0.5066723000 2 C9_0 C 0.7731965555 0.5718401373 0.8496425339 C3 -0.4854364000 2 C1_0 C 0.3027630970 0.4918012284 1.1009277230 C4 -0.1639421000 3 C10_0 C 0.6418029962 0.6373297018 0.9697156103 C3 -0.1193350000 2 C2_0 C 0.7380886198 0.0858389190 0.5708428907 C3 0.4659746000 2 H0_0 H 0.9337692895 0.3594463039 0.6230973977 H 0.3325750000 0 C0_0 C 0.9571849656 0.6968228573 0.8056615541 C2 0.5043514000 1 H1_0 H 0.3722399443 0.3355439414 1.1428519061 H 0.0677642000 0 H2_0 H 0.0972945850 0.4838860225 1.0823654093 H 0.0677642000 0 H3_0 H 0.2999141604 0.6661286117 1.1672807717 H 0.0677642000 0 H8_0 H 0.6700915189 0.7959249108 1.0381546657 H 0.1201610000 0 C3_0 C 0.8574470572 0.0362941480 0.4485492217 C3 -0.3694294000 2 C7_0 C 0.5594706347 -0.0648039647 0.5947839286 C3 -0.1393062000 2 N2_0 N 1.1123549300 0.7949882449 0.7659999865 N -0.4826460000 1 N1_0 N 1.0419342218 0.1745781654 0.4107927735 N 0.6580224000 2 C4_0 C 0.7960073807 -0.1535353451 0.3588309066 C3 -0.0094750000 2 C6_0 C 0.5037078429 -0.2517596453 0.5054038496 C3 -0.1201610000 2 H7_0 H 0.4589645522 -0.0384133426 0.6846399595 H 0.1201610000 0 O0_0 O 1.1133369412 0.3399657044 0.4892509724 O1 -0.3770620000 2 O1_0 O 1.1291733817 0.1302720437 0.3020100227 O1 -0.3770620000 2 C5_0 C 0.6223763439 -0.2984637201 0.3862318735 C3 -0.1201610000 2 H4_0 H 0.8912304992 -0.1817768347 0.2678221506 H 0.1201610000 0 H6_0 H 0.3647764462 -0.3631050405 0.5285063658 H 0.1201610000 0 H5_0 H 0.5781020789 -0.4473593859 0.3168467893 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2573 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.7136446581 _cell_length_b 7.4250653660 _cell_length_c 16.5037832716 _cell_angle_alpha 90.0000000000 _cell_angle_beta 111.1912141363 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0545518179 0.1522329773 0.6579796608 S2 -0.0456008000 3 C8_0 C 0.0815887700 0.2427764736 0.5694639745 C3 0.4517458000 2 C11_0 C -0.1150385297 0.1168981458 0.5995039163 C3 0.0995224000 2 N0_0 N 0.2012172483 0.2973296014 0.5652064006 N -0.5066723000 2 C9_0 C -0.0384383997 0.2470810153 0.4971240713 C3 -0.4854364000 2 C1_0 C -0.2006059390 0.0268766601 0.6410915926 C4 -0.1639421000 3 C10_0 C -0.1490378391 0.1761079523 0.5157055983 C3 -0.1193350000 2 C2_0 C 0.3273868813 0.3071052080 0.6276197708 C3 0.4659746000 2 H0_0 H 0.2018821390 0.3252208446 0.5039571200 H 0.3325750000 0 C0_0 C -0.0424028834 0.3071468184 0.4153526074 C2 0.5043514000 1 H1_0 H -0.3056473487 0.0346650279 0.5974735392 H 0.0677642000 0 H2_0 H -0.1893790580 0.0884327844 0.7038230738 H 0.0677642000 0 H3_0 H -0.1735453076 -0.1160183528 0.6535313821 H 0.0677642000 0 H8_0 H -0.2506110357 0.1694070259 0.4683550098 H 0.1201610000 0 C3_0 C 0.4421584078 0.3205672192 0.6027115753 C3 -0.3694294000 2 C7_0 C 0.3520175650 0.3016537171 0.7175275516 C3 -0.1393062000 2 N2_0 N -0.0403078882 0.3554408102 0.3482329407 N -0.4826460000 1 N1_0 N 0.4308320731 0.3160148252 0.5136178372 N 0.6580224000 2 C4_0 C 0.5718502888 0.3328678677 0.6654561093 C3 -0.0094750000 2 C6_0 C 0.4807482246 0.3108547904 0.7786341972 C3 -0.1201610000 2 H7_0 H 0.2681914563 0.2939091384 0.7397094623 H 0.1201610000 0 O0_0 O 0.5321533279 0.2797735810 0.4959953341 O1 -0.3770620000 2 O1_0 O 0.3186966225 0.3476615368 0.4546330299 O1 -0.3770620000 2 C5_0 C 0.5917678208 0.3279090981 0.7529636769 C3 -0.1201610000 2 H4_0 H 0.6546927824 0.3492662245 0.6427941071 H 0.1201610000 0 H6_0 H 0.4941572684 0.3047837210 0.8473498845 H 0.1201610000 0 H5_0 H 0.6929076666 0.3384769864 0.8008426096 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2574 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_2/n' _symmetry_Int_Tables_number 86 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -y+1/2,x+1/2,z+1/2 4 y+1/2,-x+1/2,z+1/2 5 -x+1/2,-y+1/2,-z+1/2 6 x+1/2,y+1/2,-z+1/2 7 y,-x,-z 8 -y,x,-z _cell_length_a 17.9788143702 _cell_length_b 17.9788143702 _cell_length_c 7.5999859916 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8265926161 -0.6246825872 0.3712405707 S2 -0.0456008000 3 C8_0 C -0.8015257441 -0.7138330424 0.4313753527 C3 0.4517458000 2 C11_0 C -0.9116746248 -0.6531681163 0.2856815135 C3 0.0995224000 2 N0_0 N -0.7375334623 -0.7360044585 0.5143227237 N -0.5066723000 2 C9_0 C -0.8577377596 -0.7640813933 0.3828797109 C3 -0.4854364000 2 C1_0 C -0.9635534332 -0.5969947981 0.2102693145 C4 -0.1639421000 3 C10_0 C -0.9200751492 -0.7284780624 0.3021352363 C3 -0.1193350000 2 C2_0 C -0.6773914324 -0.6969611466 0.5754376829 C3 0.4659746000 2 H0_0 H -0.7314712561 -0.7925811395 0.5377524160 H 0.3325750000 0 C0_0 C -0.8500864117 -0.8411016858 0.4107670957 C2 0.5043514000 1 H1_0 H -0.9416990901 -0.5730092886 0.0874854381 H 0.0677642000 0 H2_0 H -0.9724273525 -0.5507785387 0.3022589422 H 0.0677642000 0 H3_0 H -1.0177648481 -0.6225490795 0.1837953624 H 0.0677642000 0 H8_0 H -0.9699891881 -0.7581642811 0.2617952822 H 0.1201610000 0 C3_0 C -0.6159364684 -0.7353313161 0.6547050948 C3 -0.3694294000 2 C7_0 C -0.6716517903 -0.6187181879 0.5644471826 C3 -0.1393062000 2 N2_0 N -0.8405466390 -0.9046762491 0.4357666743 N -0.4826460000 1 N1_0 N -0.6139497771 -0.8148672873 0.6741530806 N 0.6580224000 2 C4_0 C -0.5543866587 -0.6960157929 0.7201065867 C3 -0.0094750000 2 C6_0 C -0.6105251639 -0.5810851050 0.6301305641 C3 -0.1201610000 2 H7_0 H -0.7161371322 -0.5867431692 0.5041998488 H 0.1201610000 0 O0_0 O -0.6703789220 -0.8529023272 0.6299660815 O1 -0.3770620000 2 O1_0 O -0.5571056101 -0.8450136412 0.7344881268 O1 -0.3770620000 2 C5_0 C -0.5513888203 -0.6194101736 0.7091722321 C3 -0.1201610000 2 H4_0 H -0.5099078864 -0.7268514010 0.7839522637 H 0.1201610000 0 H6_0 H -0.6091987846 -0.5205961479 0.6204258479 H 0.1201610000 0 H5_0 H -0.5040459147 -0.5902238569 0.7656428399 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2575 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 4.0641464012 _cell_length_b 7.7327589506 _cell_length_c 10.5603968686 _cell_angle_alpha 71.2799458904 _cell_angle_beta 87.8242167056 _cell_angle_gamma 98.3323957416 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1098489536 0.9488861842 0.8344278873 S2 -0.0456008000 3 C8_0 C 0.3255587315 1.1725061836 0.7770814469 C3 0.4517458000 2 C11_0 C -0.0641973941 0.9756967264 0.9783576042 C3 0.0995224000 2 N0_0 N 0.5369158409 1.2544178706 0.6619508662 N -0.5066723000 2 C9_0 C 0.2576174348 1.2660312692 0.8667323859 C3 -0.4854364000 2 C1_0 C -0.2769735982 0.8148386723 1.0814644686 C4 -0.1639421000 3 C10_0 C 0.0351604932 1.1519090362 0.9801042731 C3 -0.1193350000 2 C2_0 C 0.6406851560 1.1882946758 0.5640324799 C3 0.4659746000 2 H0_0 H 0.6542622051 1.3891792359 0.6452140035 H 0.3325750000 0 C0_0 C 0.4122131053 1.4482794484 0.8492359335 C2 0.5043514000 1 H1_0 H -0.4359185742 0.7292774451 1.0349904107 H 0.0677642000 0 H2_0 H -0.4380820934 0.8631103383 1.1441759210 H 0.0677642000 0 H3_0 H -0.1232907618 0.7249783999 1.1481634816 H 0.0677642000 0 H8_0 H -0.0480833943 1.2015444244 1.0593404063 H 0.1201610000 0 C3_0 C 0.8752485287 1.3052181650 0.4540771562 C3 -0.3694294000 2 C7_0 C 0.5272364661 1.0067004796 0.5639747395 C3 -0.1393062000 2 N2_0 N 0.5503445855 1.5979807416 0.8352624579 N -0.4826460000 1 N1_0 N 1.0246638825 1.4887520082 0.4450110167 N 0.6580224000 2 C4_0 C 0.9796200664 1.2400229885 0.3516288221 C3 -0.0094750000 2 C6_0 C 0.6340549654 0.9451830877 0.4627182809 C3 -0.1201610000 2 H7_0 H 0.3531130024 0.9104576122 0.6450243394 H 0.1201610000 0 O0_0 O 1.2340867556 1.5813847670 0.3486467073 O1 -0.3770620000 2 O1_0 O 0.9462291928 1.5536894661 0.5359954594 O1 -0.3770620000 2 C5_0 C 0.8617583808 1.0617407978 0.3554434228 C3 -0.1201610000 2 H4_0 H 1.1614367946 1.3337208958 0.2720150428 H 0.1201610000 0 H6_0 H 0.5384749218 0.8041720437 0.4670979667 H 0.1201610000 0 H5_0 H 0.9511536906 1.0099039274 0.2783480321 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2576 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 11.7088928004 _cell_length_b 4.0891287774 _cell_length_c 15.0096936982 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.9762754163 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7376256432 0.4993946192 0.0885741975 S2 -0.0456008000 3 C8_0 C -0.8041355889 0.4478154505 0.0098677950 C3 0.4517458000 2 C11_0 C -0.5933544587 0.2947259354 0.0048801042 C3 0.0995224000 2 N0_0 N -0.9249644579 0.5535982922 0.0280326663 N -0.5066723000 2 C9_0 C -0.7166680639 0.2698615866 -0.0785661761 C3 -0.4854364000 2 C1_0 C -0.4897629230 0.2431244508 0.0332938731 C4 -0.1639421000 3 C10_0 C -0.5969786860 0.1887902159 -0.0803209712 C3 -0.1193350000 2 C2_0 C -1.0206771452 0.7380546922 0.1058136199 C3 0.4659746000 2 H0_0 H -0.9519099906 0.4926478847 -0.0261749286 H 0.3325750000 0 C0_0 C -0.7504496169 0.1653298137 -0.1519095756 C2 0.5043514000 1 H1_0 H -0.4480147452 0.4734740066 0.0425143306 H 0.0677642000 0 H2_0 H -0.4079760895 0.1014520460 -0.0265998512 H 0.0677642000 0 H3_0 H -0.5291367627 0.1076246230 0.1061391672 H 0.0677642000 0 H8_0 H -0.5181365107 0.0483574261 -0.1418959072 H 0.1201610000 0 C3_0 C -1.1395683932 0.8169295554 0.1048999218 C3 -0.3694294000 2 C7_0 C -1.0092367166 0.8610651542 0.1891482250 C3 -0.1393062000 2 N2_0 N -0.7826198996 0.0714807277 -0.2098633302 N -0.4826460000 1 N1_0 N -1.1648414741 0.7067075409 0.0259018516 N 0.6580224000 2 C4_0 C -1.2383483619 1.0091590150 0.1834906527 C3 -0.0094750000 2 C6_0 C -1.1076913060 1.0489983213 0.2656009573 C3 -0.1201610000 2 H7_0 H -0.9216958369 0.8129591643 0.1947494866 H 0.1201610000 0 O0_0 O -1.0800444599 0.5296886323 -0.0466437730 O1 -0.3770620000 2 O1_0 O -1.2698689448 0.7868135200 0.0291928047 O1 -0.3770620000 2 C5_0 C -1.2234568389 1.1247331390 0.2634222564 C3 -0.1201610000 2 H4_0 H -1.3252581919 1.0641907385 0.1776034558 H 0.1201610000 0 H6_0 H -1.0937192774 1.1433453267 0.3273195317 H 0.1201610000 0 H5_0 H -1.2989166931 1.2784468667 0.3231800849 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2577 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.5948261817 _cell_length_b 7.6424101523 _cell_length_c 23.1822427504 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.1627076601 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0729730541 0.3102686986 0.4192393645 S2 -0.0456008000 3 C8_0 C 0.0339758927 0.2272738437 0.4608640621 C3 0.4517458000 2 C11_0 C -0.0400445222 0.2972288518 0.3525799041 C3 0.0995224000 2 N0_0 N 0.0606308236 0.1989381094 0.5212909578 N -0.5066723000 2 C9_0 C 0.0930125144 0.1898433326 0.4233157748 C3 -0.4854364000 2 C1_0 C -0.1092038305 0.3510905236 0.2957319543 C4 -0.1639421000 3 C10_0 C 0.0499515928 0.2316573021 0.3621839304 C3 -0.1193350000 2 C2_0 C 0.0146754933 0.2271873423 0.5648364461 C3 0.4659746000 2 H0_0 H 0.1291442976 0.1539764234 0.5391928822 H 0.3325750000 0 C0_0 C 0.1831621941 0.1127874846 0.4446422311 C2 0.5043514000 1 H1_0 H -0.1496092403 0.4682317921 0.3013452738 H 0.0677642000 0 H2_0 H -0.1611069758 0.2470162919 0.2781028874 H 0.0677642000 0 H3_0 H -0.0716943090 0.3816028824 0.2616821457 H 0.0677642000 0 H8_0 H 0.0859756953 0.2123981075 0.3271067219 H 0.1201610000 0 C3_0 C 0.0595412672 0.1833135836 0.6259512266 C3 -0.3694294000 2 C7_0 C -0.0773406975 0.3001029711 0.5530881278 C3 -0.1393062000 2 N2_0 N 0.2570263263 0.0453807529 0.4633262148 N -0.4826460000 1 N1_0 N 0.1539072746 0.1145537112 0.6450061379 N 0.6580224000 2 C4_0 C 0.0114106834 0.2064807518 0.6706505896 C3 -0.0094750000 2 C6_0 C -0.1226219251 0.3243330278 0.5978710982 C3 -0.1201610000 2 H7_0 H -0.1148792130 0.3425472781 0.5084049105 H 0.1201610000 0 O0_0 O 0.2009156526 0.0917665191 0.6066998393 O1 -0.3770620000 2 O1_0 O 0.1887078006 0.0793189387 0.6989380770 O1 -0.3770620000 2 C5_0 C -0.0789948125 0.2758336494 0.6572286812 C3 -0.1201610000 2 H4_0 H 0.0487895537 0.1674942741 0.7157663255 H 0.1201610000 0 H6_0 H -0.1929840536 0.3832624127 0.5866412020 H 0.1201610000 0 H5_0 H -0.1160865378 0.2945349172 0.6919168077 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2578 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1733029032 _cell_length_b 13.3390914761 _cell_length_c 21.8523919972 _cell_angle_alpha 90.0000000000 _cell_angle_beta 85.7863672405 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8740217050 0.0651632230 -0.1274603380 S2 -0.0456008000 3 C8_0 C -1.0788009774 0.1687671059 -0.0986443567 C3 0.4517458000 2 C11_0 C -0.8064008121 0.1169901811 -0.1996549072 C3 0.0995224000 2 N0_0 N -1.2110615262 0.1676676674 -0.0385307342 N -0.5066723000 2 C9_0 C -1.0926316232 0.2421543450 -0.1439887897 C3 -0.4854364000 2 C1_0 C -0.6355106288 0.0574553449 -0.2497969221 C4 -0.1639421000 3 C10_0 C -0.9336003539 0.2117964384 -0.2013321701 C3 -0.1193350000 2 C2_0 C -1.1576694167 0.2359691200 0.0065733207 C3 0.4659746000 2 H0_0 H -1.3378812132 0.1054912920 -0.0229658854 H 0.3325750000 0 C0_0 C -1.2635412552 0.3328328599 -0.1345922332 C2 0.5043514000 1 H1_0 H -0.3870249886 0.0405690655 -0.2398250651 H 0.0677642000 0 H2_0 H -0.6302411250 0.0986434183 -0.2932207190 H 0.0677642000 0 H3_0 H -0.7546597603 -0.0146943093 -0.2566866400 H 0.0677642000 0 H8_0 H -0.9186584188 0.2587267698 -0.2422445452 H 0.1201610000 0 C3_0 C -1.2956669171 0.2241652070 0.0680517248 C3 -0.3694294000 2 C7_0 C -0.9577078680 0.3203651813 -0.0052423220 C3 -0.1393062000 2 N2_0 N -1.4098789702 0.4070328513 -0.1259836841 N -0.4826460000 1 N1_0 N -1.5009933522 0.1418710813 0.0864475054 N 0.6580224000 2 C4_0 C -1.2363580831 0.2948389442 0.1136802064 C3 -0.0094750000 2 C6_0 C -0.9052725862 0.3892645005 0.0401736772 C3 -0.1201610000 2 H7_0 H -0.8401252828 0.3306487400 -0.0508899971 H 0.1201610000 0 O0_0 O -1.5707270892 0.0780222628 0.0465427681 O1 -0.3770620000 2 O1_0 O -1.6067209082 0.1343219962 0.1411511203 O1 -0.3770620000 2 C5_0 C -1.0472692282 0.3777687492 0.1001469297 C3 -0.1201610000 2 H4_0 H -1.3467538937 0.2812988979 0.1595394629 H 0.1201610000 0 H6_0 H -0.7480917312 0.4531304314 0.0294920826 H 0.1201610000 0 H5_0 H -1.0077732530 0.4339385974 0.1348585268 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2579 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4102315656 _cell_length_b 11.4215754329 _cell_length_c 9.5938458793 _cell_angle_alpha 90.0000000000 _cell_angle_beta 77.5563414613 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3210499269 0.3859697156 -0.8642377250 S2 -0.0456008000 3 C8_0 C -0.2573895402 0.4933445358 -0.7793280494 C3 0.4517458000 2 C11_0 C -0.1847713252 0.3213441621 -0.9365782411 C3 0.0995224000 2 N0_0 N -0.3281672752 0.5765767333 -0.6958037490 N -0.5066723000 2 C9_0 C -0.1328552881 0.4786739548 -0.8058927411 C3 -0.4854364000 2 C1_0 C -0.1786617899 0.2166810298 -1.0306487301 C4 -0.1639421000 3 C10_0 C -0.0928638632 0.3805784415 -0.8959680536 C3 -0.1193350000 2 C2_0 C -0.3123830222 0.6954998129 -0.7073850237 C3 0.4659746000 2 H0_0 H -0.4027844701 0.5507152935 -0.6218122641 H 0.3325750000 0 C0_0 C -0.0582785130 0.5475875231 -0.7390001799 C2 0.5043514000 1 H1_0 H -0.1612399059 0.2431279261 -1.1434806841 H 0.0677642000 0 H2_0 H -0.2627181254 0.1664955249 -1.0077619664 H 0.0677642000 0 H3_0 H -0.1054197720 0.1593639822 -1.0150043250 H 0.0677642000 0 H8_0 H 0.0003600626 0.3528818673 -0.9241685608 H 0.1201610000 0 C3_0 C -0.3812031682 0.7750175214 -0.6070485470 C3 -0.3694294000 2 C7_0 C -0.2271189305 0.7456883052 -0.8208686754 C3 -0.1393062000 2 N2_0 N 0.0014491472 0.6042757082 -0.6800405651 N -0.4826460000 1 N1_0 N -0.4726152296 0.7360395053 -0.4893247469 N 0.6580224000 2 C4_0 C -0.3620320829 0.8966011459 -0.6211571945 C3 -0.0094750000 2 C6_0 C -0.2099519652 0.8654342649 -0.8331978819 C3 -0.1201610000 2 H7_0 H -0.1756661485 0.6875023522 -0.9010597263 H 0.1201610000 0 O0_0 O -0.5021059196 0.6289769681 -0.4820454773 O1 -0.3770620000 2 O1_0 O -0.5220057586 0.8081867035 -0.3978474382 O1 -0.3770620000 2 C5_0 C -0.2772219298 0.9424100513 -0.7322929145 C3 -0.1201610000 2 H4_0 H -0.4162664955 0.9533671285 -0.5419453859 H 0.1201610000 0 H6_0 H -0.1437624361 0.8997751192 -0.9232058876 H 0.1201610000 0 H5_0 H -0.2633648796 1.0366367601 -0.7417462919 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2580 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.4543054327 _cell_length_b 12.6483640716 _cell_length_c 12.8156736388 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.8234752266 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7352211843 0.2621148477 -0.0436125698 S2 -0.0456008000 3 C8_0 C -0.7969984645 0.1616296326 0.0403394692 C3 0.4517458000 2 C11_0 C -0.8013092269 0.3607494246 0.0438518423 C3 0.0995224000 2 N0_0 N -0.7818804704 0.0548378249 0.0246813590 N -0.5066723000 2 C9_0 C -0.8700818740 0.2043722644 0.1330980957 C3 -0.4854364000 2 C1_0 C -0.7762088550 0.4739270228 0.0146304200 C4 -0.1639421000 3 C10_0 C -0.8720698972 0.3173639545 0.1336236572 C3 -0.1193350000 2 C2_0 C -0.7095650856 -0.0038798710 -0.0553323292 C3 0.4659746000 2 H0_0 H -0.8277043500 0.0064388930 0.0851323588 H 0.3325750000 0 C0_0 C -0.9269624059 0.1365025271 0.2142821842 C2 0.5043514000 1 H1_0 H -0.6331932581 0.4938068029 0.0043571607 H 0.0677642000 0 H2_0 H -0.8324791013 0.5247438832 0.0762817260 H 0.0677642000 0 H3_0 H -0.8418115551 0.4924997402 -0.0591461949 H 0.0677642000 0 H8_0 H -0.9256853192 0.3644961654 0.1981341342 H 0.1201610000 0 C3_0 C -0.7050456393 -0.1170691723 -0.0477568999 C3 -0.3694294000 2 C7_0 C -0.6345531024 0.0410125582 -0.1473320823 C3 -0.1393062000 2 N2_0 N -0.9684174628 0.0731140458 0.2768967634 N -0.4826460000 1 N1_0 N -0.7675383797 -0.1733608782 0.0435783909 N 0.6580224000 2 C4_0 C -0.6363609048 -0.1788740854 -0.1304675734 C3 -0.0094750000 2 C6_0 C -0.5645829665 -0.0213766878 -0.2269473207 C3 -0.1201610000 2 H7_0 H -0.6327612541 0.1263683948 -0.1568214629 H 0.1201610000 0 O0_0 O -0.8410861107 -0.1221334972 0.1182144489 O1 -0.3770620000 2 O1_0 O -0.7466804220 -0.2707370529 0.0480977731 O1 -0.3770620000 2 C5_0 C -0.5674929778 -0.1321123011 -0.2199917929 C3 -0.1201610000 2 H4_0 H -0.6404936779 -0.2643235661 -0.1212807371 H 0.1201610000 0 H6_0 H -0.5082127082 0.0169235676 -0.2964004614 H 0.1201610000 0 H5_0 H -0.5184576423 -0.1804739309 -0.2846783728 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2581 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.5518345562 _cell_length_b 9.9983065374 _cell_length_c 16.0507393556 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8758736239 0.9498907866 0.5853800613 S2 -0.0456008000 3 C8_0 C 0.8025857912 0.9849384172 0.6849557875 C3 0.4517458000 2 C11_0 C 0.9428148431 0.7888357783 0.6117299261 C3 0.0995224000 2 N0_0 N 0.7306986528 1.1029626349 0.7122595227 N -0.5066723000 2 C9_0 C 0.8301256407 0.8737298672 0.7369789022 C3 -0.4854364000 2 C1_0 C 1.0281368136 0.7014785394 0.5481064400 C4 -0.1639421000 3 C10_0 C 0.9088837399 0.7635219926 0.6939427904 C3 -0.1193350000 2 C2_0 C 0.7104102520 1.2245244349 0.6732978843 C3 0.4659746000 2 H0_0 H 0.6948888482 1.1079058122 0.7743877964 H 0.3325750000 0 C0_0 C 0.7923133411 0.8746240911 0.8229348894 C2 0.5043514000 1 H1_0 H 1.1616296794 0.7378997334 0.5328778080 H 0.0677642000 0 H2_0 H 0.9529949771 0.6964775647 0.4896004616 H 0.0677642000 0 H3_0 H 1.0430471244 0.5996046793 0.5723954045 H 0.0677642000 0 H8_0 H 0.9388071084 0.6687531352 0.7240588647 H 0.1201610000 0 C3_0 C 0.6707802297 1.3418579214 0.7212482813 C3 -0.3694294000 2 C7_0 C 0.7315634673 1.2421176942 0.5866922531 C3 -0.1393062000 2 N2_0 N 0.7630823897 0.8773459703 0.8945949514 N -0.4826460000 1 N1_0 N 0.6409964110 1.3380038233 0.8093593094 N 0.6580224000 2 C4_0 C 0.6598653075 1.4678613959 0.6830662263 C3 -0.0094750000 2 C6_0 C 0.7183960332 1.3672325668 0.5501506781 C3 -0.1201610000 2 H7_0 H 0.7538817394 1.1572087677 0.5456928916 H 0.1201610000 0 O0_0 O 0.6188927014 1.2253755416 0.8443858463 O1 -0.3770620000 2 O1_0 O 0.6352018436 1.4442674797 0.8497908835 O1 -0.3770620000 2 C5_0 C 0.6830642743 1.4813122396 0.5982053552 C3 -0.1201610000 2 H4_0 H 0.6300796898 1.5536037015 0.7222572569 H 0.1201610000 0 H6_0 H 0.7348267126 1.3751721580 0.4828408433 H 0.1201610000 0 H5_0 H 0.6708226726 1.5794767462 0.5695768604 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2582 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8087839807 _cell_length_b 7.2019177835 _cell_length_c 17.5782533813 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.4513393865 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2528849021 0.5411460143 0.7192831352 S2 -0.0456008000 3 C8_0 C -1.1559422956 0.6133204961 0.7693337997 C3 0.4517458000 2 C11_0 C -1.4051187296 0.5188589180 0.8159065431 C3 0.0995224000 2 N0_0 N -1.0141701646 0.6395758450 0.7303381761 N -0.5066723000 2 C9_0 C -1.2407771590 0.6230653044 0.8583219340 C3 -0.4854364000 2 C1_0 C -1.5348505060 0.4418663292 0.8181328299 C4 -0.1639421000 3 C10_0 C -1.3817168453 0.5705089474 0.8829905709 C3 -0.1193350000 2 C2_0 C -0.9216652148 0.6554275842 0.6447484497 C3 0.4659746000 2 H0_0 H -0.9633868998 0.6241202564 0.7675294072 H 0.3325750000 0 C0_0 C -1.1893216423 0.6688086155 0.9164809166 C2 0.5043514000 1 H1_0 H -1.5273426736 0.2897893195 0.8112525287 H 0.0677642000 0 H2_0 H -1.5564898360 0.4964882947 0.7671844238 H 0.0677642000 0 H3_0 H -1.6248953306 0.4719333736 0.8802554804 H 0.0677642000 0 H8_0 H -1.4632911992 0.5731448515 0.9489861105 H 0.1201610000 0 C3_0 C -0.7754960914 0.6262120742 0.6151732360 C3 -0.3694294000 2 C7_0 C -0.9645857748 0.7011680354 0.5824798694 C3 -0.1393062000 2 N2_0 N -1.1464021681 0.7041592770 0.9649716246 N -0.4826460000 1 N1_0 N -0.7182527103 0.5824426861 0.6720672343 N 0.6580224000 2 C4_0 C -0.6812145562 0.6372305366 0.5273155608 C3 -0.0094750000 2 C6_0 C -0.8698911566 0.7115971061 0.4962715165 C3 -0.1201610000 2 H7_0 H -1.0733598963 0.7347163373 0.6019855982 H 0.1201610000 0 O0_0 O -0.7972843265 0.5831643983 0.7525487510 O1 -0.3770620000 2 O1_0 O -0.5915862778 0.5451111673 0.6415366162 O1 -0.3770620000 2 C5_0 C -0.7273487826 0.6773950666 0.4679471553 C3 -0.1201610000 2 H4_0 H -0.5713832732 0.6128113759 0.5074506561 H 0.1201610000 0 H6_0 H -0.9088163676 0.7492658769 0.4511992098 H 0.1201610000 0 H5_0 H -0.6526955088 0.6838671312 0.4001412216 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2583 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 31.0127226181 _cell_length_b 4.2208931663 _cell_length_c 9.1140954757 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1240304460 0.1201559355 0.7423975721 S2 -0.0456008000 3 C8_0 C 0.1187849678 0.2304870088 0.9243278968 C3 0.4517458000 2 C11_0 C 0.0689272359 0.1367336403 0.7107468168 C3 0.0995224000 2 N0_0 N 0.1554929951 0.2690459965 1.0095301105 N -0.5066723000 2 C9_0 C 0.0752270792 0.2745640477 0.9587999507 C3 -0.4854364000 2 C1_0 C 0.0499430662 0.0634936002 0.5640387815 C4 -0.1639421000 3 C10_0 C 0.0473752444 0.2200579448 0.8360543345 C3 -0.1193350000 2 C2_0 C 0.1639134764 0.1332819641 1.1436227582 C3 0.4659746000 2 H0_0 H 0.1812980640 0.3920366877 0.9673781716 H 0.3325750000 0 C0_0 C 0.0596354861 0.3762799026 1.0965067249 C2 0.5043514000 1 H1_0 H 0.0516237715 -0.1912133446 0.5390749754 H 0.0677642000 0 H2_0 H 0.0659709264 0.1896525929 0.4737997184 H 0.0677642000 0 H3_0 H 0.0158587706 0.1327969564 0.5640766608 H 0.0677642000 0 H8_0 H 0.0125694361 0.2517771414 0.8397395531 H 0.1201610000 0 C3_0 C 0.2041382163 0.1773069382 1.2176819650 C3 -0.3694294000 2 C7_0 C 0.1336651418 -0.0659612816 1.2129507926 C3 -0.1393062000 2 N2_0 N 0.0461452597 0.4612462974 1.2099016922 N -0.4826460000 1 N1_0 N 0.2374073767 0.3778192046 1.1605554965 N 0.6580224000 2 C4_0 C 0.2127026797 0.0238780967 1.3513195247 C3 -0.0094750000 2 C6_0 C 0.1423889863 -0.2100053945 1.3459120214 C3 -0.1201610000 2 H7_0 H 0.1030288603 -0.1113467327 1.1595289448 H 0.1201610000 0 O0_0 O 0.2296870320 0.5386779083 1.0464610046 O1 -0.3770620000 2 O1_0 O 0.2729049372 0.3938906526 1.2240876868 O1 -0.3770620000 2 C5_0 C 0.1820951227 -0.1662499792 1.4171764081 C3 -0.1201610000 2 H4_0 H 0.2442562090 0.0579560893 1.4002200221 H 0.1201610000 0 H6_0 H 0.1179609025 -0.3652799224 1.3931822459 H 0.1201610000 0 H5_0 H 0.1894131388 -0.2849690972 1.5202172088 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2584 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 22.2844405119 _cell_length_b 4.3962882390 _cell_length_c 14.7821347240 _cell_angle_alpha 90.0000000000 _cell_angle_beta 54.2087942462 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6883448857 0.7233445396 0.8617302659 S2 -0.0456008000 3 C8_0 C -0.6958782918 0.9478616593 0.7728172818 C3 0.4517458000 2 C11_0 C -0.5951956264 0.6502249722 0.7620564653 C3 0.0995224000 2 N0_0 N -0.7623910012 1.0925551670 0.8163632465 N -0.5066723000 2 C9_0 C -0.6277104048 0.9635315960 0.6680537591 C3 -0.4854364000 2 C1_0 C -0.5523701243 0.4617879242 0.7898513548 C4 -0.1639421000 3 C10_0 C -0.5715645267 0.7890477112 0.6635638552 C3 -0.1193350000 2 C2_0 C -0.7965476715 1.1684947113 0.7665018642 C3 0.4659746000 2 H0_0 H -0.7916039830 1.1736641740 0.8971184474 H 0.3325750000 0 C0_0 C -0.6131277060 1.1504032930 0.5796572673 C2 0.5043514000 1 H1_0 H -0.4986734471 0.4033842469 0.7126103118 H 0.0677642000 0 H2_0 H -0.5813662142 0.2506094102 0.8332389940 H 0.0677642000 0 H3_0 H -0.5430203783 0.5851345308 0.8453377407 H 0.0677642000 0 H8_0 H -0.5149417975 0.7702768231 0.5894868176 H 0.1201610000 0 C3_0 C -0.8574715178 1.3763864491 0.8197588415 C3 -0.3694294000 2 C7_0 C -0.7758757664 1.0399224631 0.6645623522 C3 -0.1393062000 2 N2_0 N -0.5999003661 1.3075425536 0.5060475868 N -0.4826460000 1 N1_0 N -0.8825705215 1.5264416922 0.9225405863 N 0.6580224000 2 C4_0 C -0.8949604227 1.4467813548 0.7722796869 C3 -0.0094750000 2 C6_0 C -0.8139227405 1.1100976187 0.6195555727 C3 -0.1201610000 2 H7_0 H -0.7310875217 0.8744201294 0.6236232183 H 0.1201610000 0 O0_0 O -0.8602919931 1.4313496647 0.9793352953 O1 -0.3770620000 2 O1_0 O -0.9248265810 1.7477328772 0.9533559807 O1 -0.3770620000 2 C5_0 C -0.8736116164 1.3150897313 0.6726985423 C3 -0.1201610000 2 H4_0 H -0.9409386420 1.6061579360 0.8167930736 H 0.1201610000 0 H6_0 H -0.7984029682 0.9978244980 0.5429044305 H 0.1201610000 0 H5_0 H -0.9027095599 1.3687862230 0.6359091207 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2585 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 7.0527817710 _cell_length_b 10.4024017882 _cell_length_c 16.7969639147 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0163452796 0.2621766082 0.4681325415 S2 -0.0456008000 3 C8_0 C 0.9376102758 0.2134587060 0.5611914532 C3 0.4517458000 2 C11_0 C 0.9608409984 0.1152750400 0.4244322444 C3 0.0995224000 2 N0_0 N 0.9575201551 0.2801165436 0.6313967093 N -0.5066723000 2 C9_0 C 0.8712544188 0.0869183207 0.5572201960 C3 -0.4854364000 2 C1_0 C 0.9883376464 0.0939342375 0.3375540563 C4 -0.1639421000 3 C10_0 C 0.8875959307 0.0323294506 0.4795467968 C3 -0.1193350000 2 C2_0 C 0.9676529626 0.4096252365 0.6447694014 C3 0.4659746000 2 H0_0 H 0.9699626600 0.2268820517 0.6831208581 H 0.3325750000 0 C0_0 C 0.7989691845 0.0208213494 0.6238721799 C2 0.5043514000 1 H1_0 H 0.9835388729 -0.0093057159 0.3244742656 H 0.0677642000 0 H2_0 H 1.1246687079 0.1310807419 0.3158684938 H 0.0677642000 0 H3_0 H 0.8740715678 0.1391747568 0.3028465384 H 0.0677642000 0 H8_0 H 0.8435329438 -0.0651147680 0.4651474111 H 0.1201610000 0 C3_0 C 1.0100491305 0.4590577098 0.7223106647 C3 -0.3694294000 2 C7_0 C 0.9374108581 0.5008556941 0.5835781043 C3 -0.1393062000 2 N2_0 N 0.7368966869 -0.0350127613 0.6784892602 N -0.4826460000 1 N1_0 N 1.0427483656 0.3772077085 0.7900679641 N 0.6580224000 2 C4_0 C 1.0215968255 0.5921676085 0.7355967564 C3 -0.0094750000 2 C6_0 C 0.9487483965 0.6314580832 0.5981286091 C3 -0.1201610000 2 H7_0 H 0.8997506395 0.4680093811 0.5241351073 H 0.1201610000 0 O0_0 O 1.0070555407 0.2583078463 0.7840717508 O1 -0.3770620000 2 O1_0 O 1.1054655778 0.4249695782 0.8527271851 O1 -0.3770620000 2 C5_0 C 0.9903705071 0.6785293657 0.6744932168 C3 -0.1201610000 2 H4_0 H 1.0539431437 0.6239361044 0.7957658395 H 0.1201610000 0 H6_0 H 0.9224059504 0.6980127806 0.5491841417 H 0.1201610000 0 H5_0 H 0.9951033807 0.7814535965 0.6855408234 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2586 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.9478328543 _cell_length_b 8.2421858725 _cell_length_c 12.7897161507 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.9584281318 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1656396731 0.8908015001 0.5511565951 S2 -0.0456008000 3 C8_0 C -0.2354103371 0.7101132212 0.5030914564 C3 0.4517458000 2 C11_0 C -0.0350865473 0.7976284245 0.6087067347 C3 0.0995224000 2 N0_0 N -0.3484270977 0.6874185052 0.4486394369 N -0.5066723000 2 C9_0 C -0.1582167442 0.5810606593 0.5320679269 C3 -0.4854364000 2 C1_0 C 0.0677589565 0.8979974555 0.6659593849 C4 -0.1639421000 3 C10_0 C -0.0450586726 0.6332984702 0.5919109075 C3 -0.1193350000 2 C2_0 C -0.4361516431 0.7938352774 0.4048572577 C3 0.4659746000 2 H0_0 H -0.3768532133 0.5682420329 0.4378262075 H 0.3325750000 0 C0_0 C -0.1926914173 0.4188585666 0.5053574555 C2 0.5043514000 1 H1_0 H 0.1302964853 0.8737759626 0.6295042089 H 0.0677642000 0 H2_0 H 0.1072269956 0.8712378712 0.7572648403 H 0.0677642000 0 H3_0 H 0.0490413541 1.0283655781 0.6573158454 H 0.0677642000 0 H8_0 H 0.0258714118 0.5501564817 0.6205565021 H 0.1201610000 0 C3_0 C -0.5492529999 0.7338516890 0.3590327282 C3 -0.3694294000 2 C7_0 C -0.4218578786 0.9634178424 0.4020692673 C3 -0.1393062000 2 N2_0 N -0.2246137743 0.2854144502 0.4817602767 N -0.4826460000 1 N1_0 N -0.5752971746 0.5643929532 0.3549875600 N 0.6580224000 2 C4_0 C -0.6406064660 0.8410851541 0.3153165602 C3 -0.0094750000 2 C6_0 C -0.5130832109 1.0666272250 0.3586440804 C3 -0.1201610000 2 H7_0 H -0.3383465584 1.0166726923 0.4334630852 H 0.1201610000 0 O0_0 O -0.4956506641 0.4620625381 0.3885199273 O1 -0.3770620000 2 O1_0 O -0.6748452062 0.5192737348 0.3182933510 O1 -0.3770620000 2 C5_0 C -0.6232663222 1.0062241163 0.3149663374 C3 -0.1201610000 2 H4_0 H -0.7242687619 0.7889534995 0.2822281408 H 0.1201610000 0 H6_0 H -0.4987481340 1.1969499467 0.3593403577 H 0.1201610000 0 H5_0 H -0.6940803966 1.0893630030 0.2815285643 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2587 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 20.9543149183 _cell_length_b 7.1494442389 _cell_length_c 16.4873885884 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1216223116 -0.3054235028 -0.1920311838 S2 -0.0456008000 3 C8_0 C 0.1434911483 -0.2123260823 -0.0990448079 C3 0.4517458000 2 C11_0 C 0.1962767838 -0.2636409345 -0.2345693231 C3 0.0995224000 2 N0_0 N 0.1084610989 -0.2155326442 -0.0287191777 N -0.5066723000 2 C9_0 C 0.2068550565 -0.1505370798 -0.1022762958 C3 -0.4854364000 2 C1_0 C 0.2095209111 -0.3111649574 -0.3208540559 C4 -0.1639421000 3 C10_0 C 0.2361571002 -0.1827381747 -0.1791650206 C3 -0.1193350000 2 C2_0 C 0.0441985394 -0.2328536179 -0.0162482117 C3 0.4659746000 2 H0_0 H 0.1334582628 -0.2075358056 0.0253668671 H 0.3325750000 0 C0_0 C 0.2388109588 -0.0710278203 -0.0355594593 C2 0.5043514000 1 H1_0 H 0.1960005898 -0.1962473482 -0.3617519361 H 0.0677642000 0 H2_0 H 0.1844640268 -0.4381578174 -0.3404130359 H 0.0677642000 0 H3_0 H 0.2608276914 -0.3340008609 -0.3294361521 H 0.0677642000 0 H8_0 H 0.2853473573 -0.1455489980 -0.1925990206 H 0.1201610000 0 C3_0 C 0.0188068791 -0.2456497085 0.0643401508 C3 -0.3694294000 2 C7_0 C -0.0002599200 -0.2370003286 -0.0808685897 C3 -0.1393062000 2 N2_0 N 0.2665615052 -0.0039385863 0.0187923548 N -0.4826460000 1 N1_0 N 0.0583298386 -0.2388984126 0.1356516079 N 0.6580224000 2 C4_0 C -0.0471975569 -0.2658473003 0.0769569648 C3 -0.0094750000 2 C6_0 C -0.0649780104 -0.2559027621 -0.0668985514 C3 -0.1201610000 2 H7_0 H 0.0162498580 -0.2210328934 -0.1430463108 H 0.1201610000 0 O0_0 O 0.1180135794 -0.2147722822 0.1275214872 O1 -0.3770620000 2 O1_0 O 0.0334223552 -0.2566105062 0.2037956367 O1 -0.3770620000 2 C5_0 C -0.0891166665 -0.2717343216 0.0123480768 C3 -0.1201610000 2 H4_0 H -0.0637258297 -0.2773244094 0.1393103478 H 0.1201610000 0 H6_0 H -0.0971791304 -0.2569549387 -0.1188747102 H 0.1201610000 0 H5_0 H -0.1400089812 -0.2894833038 0.0227161094 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2588 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1464553868 _cell_length_b 64.4627766459 _cell_length_c 9.2730430574 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.8223912408 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5976469707 0.0598523409 0.2074939918 S2 -0.0456008000 3 C8_0 C -0.3130194788 0.0576847002 0.0318683931 C3 0.4517458000 2 C11_0 C -0.6216012858 0.0331698617 0.2354795932 C3 0.0995224000 2 N0_0 N -0.1809234473 0.0753758187 -0.0464231337 N -0.5066723000 2 C9_0 C -0.2438002844 0.0368062015 -0.0040478348 C3 -0.4854364000 2 C1_0 C -0.8341229915 0.0236539585 0.3768303340 C4 -0.1639421000 3 C10_0 C -0.4223193946 0.0231332151 0.1126702341 C3 -0.1193350000 2 C2_0 C -0.1588888525 0.0800095527 -0.1934622214 C3 0.4659746000 2 H0_0 H -0.1008652707 0.0873826226 0.0084022276 H 0.3325750000 0 C0_0 C -0.0050281744 0.0297960613 -0.1350665640 C2 0.5043514000 1 H1_0 H -1.1032922974 0.0259144754 0.3892108320 H 0.0677642000 0 H2_0 H -0.7808049198 0.0299187594 0.4780363465 H 0.0677642000 0 H3_0 H -0.7863418360 0.0069006036 0.3734326928 H 0.0677642000 0 H8_0 H -0.3933648894 0.0063633297 0.1076733630 H 0.1201610000 0 C3_0 C -0.0070946929 0.0988234146 -0.2610332270 C3 -0.3694294000 2 C7_0 C -0.2934655716 0.0667781236 -0.2832737034 C3 -0.1393062000 2 N2_0 N 0.1965615300 0.0237851791 -0.2421325124 N -0.4826460000 1 N1_0 N 0.1349178344 0.1137332153 -0.1806011748 N 0.6580224000 2 C4_0 C 0.0106901477 0.1034889542 -0.4107853629 C3 -0.0094750000 2 C6_0 C -0.2762409608 0.0717839905 -0.4302757654 C3 -0.1201610000 2 H7_0 H -0.4194340315 0.0525728025 -0.2351257980 H 0.1201610000 0 O0_0 O 0.1447163441 0.1094580382 -0.0494309183 O1 -0.3770620000 2 O1_0 O 0.2457184946 0.1304375401 -0.2428504586 O1 -0.3770620000 2 C5_0 C -0.1216093707 0.0901731377 -0.4962865266 C3 -0.1201610000 2 H4_0 H 0.1320065328 0.1178698538 -0.4574731803 H 0.1201610000 0 H6_0 H -0.3897493904 0.0612725015 -0.4943228842 H 0.1201610000 0 H5_0 H -0.1084918431 0.0941285092 -0.6119275315 H 0.1201610000 0 O1_1 O -0.4688712645 0.1180882896 0.2409831452 O1 -0.3770620000 2 N1_1 N -0.3614187736 0.1348323698 0.1785570128 N 0.6580224000 2 O0_1 O -0.3782950024 0.1391582416 0.0484675038 O1 -0.3770620000 2 C3_1 C -0.2146132043 0.1497232406 0.2574762143 C3 -0.3694294000 2 C2_1 C -0.0643985312 0.1685322202 0.1890465454 C3 0.4659746000 2 C4_1 C -0.2252804138 0.1449937677 0.4063723625 C3 -0.0094750000 2 N0_1 N -0.0520673599 0.1732667385 0.0432488413 N -0.5066723000 2 C7_1 C 0.0780317583 0.1816383274 0.2767726771 C3 -0.1393062000 2 C5_1 C -0.0866882576 0.1582264354 0.4900603568 C3 -0.1201610000 2 H4_1 H -0.3459446466 0.1306267693 0.4537504117 H 0.1201610000 0 C8_1 C 0.0889390766 0.1905910568 -0.0375255178 C3 0.4517458000 2 H0_1 H -0.1381432392 0.1613190021 -0.0099713955 H 0.3325750000 0 C6_1 C 0.0681451040 0.1765434985 0.4228176045 C3 -0.1201610000 2 H7_1 H 0.2038371401 0.1958083681 0.2277253665 H 0.1201610000 0 H5_1 H -0.0942344372 0.1542543145 0.6050795477 H 0.1201610000 0 S0_1 S 0.3689756498 0.1875908216 -0.2132734755 S2 -0.0456008000 3 C9_1 C 0.0328794636 0.2116411603 -0.0040304508 C3 -0.4854364000 2 H6_1 H 0.1874496584 0.1869337867 0.4852863143 H 0.1201610000 0 C11_1 C 0.4090940707 0.2141595060 -0.2444898381 C3 0.0995224000 2 C0_1 C -0.2022384703 0.2190061697 0.1270447088 C2 0.5043514000 1 C10_1 C 0.2192110204 0.2248452806 -0.1224636887 C3 -0.1193350000 2 C1_1 C 0.6270243813 0.2227217265 -0.3883184009 C4 -0.1639421000 3 N2_1 N -0.4020860867 0.2250395288 0.2345626152 N -0.4826460000 1 H8_1 H 0.2084154021 0.2417209746 -0.1180997297 H 0.1201610000 0 H1_1 H 0.8947835826 0.2201419609 -0.3988894269 H 0.0677642000 0 H2_1 H 0.5737491345 0.2159017026 -0.4878227688 H 0.0677642000 0 H3_1 H 0.5864252321 0.2394973742 -0.3908360123 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2589 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6442671685 _cell_length_b 9.3820082754 _cell_length_c 10.4850516315 _cell_angle_alpha 64.2776845437 _cell_angle_beta 113.5176754942 _cell_angle_gamma 94.1174425422 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2750402142 0.1734955142 0.3364719652 S2 -0.0456008000 3 C8_0 C 0.2119985305 0.2981595005 0.1421127836 C3 0.4517458000 2 C11_0 C 0.1309323371 0.0320558784 0.2993623467 C3 0.0995224000 2 N0_0 N 0.2737910285 0.4422252294 0.0777377510 N -0.5066723000 2 C9_0 C 0.0810091836 0.2306026812 0.0515852826 C3 -0.4854364000 2 C1_0 C 0.1179275685 -0.1136673996 0.4302636270 C4 -0.1639421000 3 C10_0 C 0.0376679449 0.0797064071 0.1430705127 C3 -0.1193350000 2 C2_0 C 0.3989853715 0.5290888142 0.1418294529 C3 0.4659746000 2 H0_0 H 0.2159189442 0.5022215913 -0.0427053807 H 0.3325750000 0 C0_0 C 0.0003032142 0.3079839117 -0.1117958487 C2 0.5043514000 1 H1_0 H 0.2440708957 -0.1433487984 0.5395415229 H 0.0677642000 0 H2_0 H 0.1027336444 -0.2158223975 0.4032312499 H 0.0677642000 0 H3_0 H -0.0073469325 -0.0970507937 0.4513987170 H 0.0677642000 0 H8_0 H -0.0619941537 0.0105403972 0.0929835362 H 0.1201610000 0 C3_0 C 0.4297137715 0.6830209631 0.0433126587 C3 -0.3694294000 2 C7_0 C 0.5031018920 0.4751607507 0.3031178498 C3 -0.1393062000 2 N2_0 N -0.0668004057 0.3749759114 -0.2476368189 N -0.4826460000 1 N1_0 N 0.3382117017 0.7509714865 -0.1229724055 N 0.6580224000 2 C4_0 C 0.5534599657 0.7754273648 0.1070941217 C3 -0.0094750000 2 C6_0 C 0.6253963651 0.5674957862 0.3637458839 C3 -0.1201610000 2 H7_0 H 0.4883356911 0.3579875795 0.3829157725 H 0.1201610000 0 O0_0 O 0.2251849463 0.6729274888 -0.1871337256 O1 -0.3770620000 2 O1_0 O 0.3719133429 0.8854568188 -0.2015909446 O1 -0.3770620000 2 C5_0 C 0.6491272014 0.7200177823 0.2656544847 C3 -0.1201610000 2 H4_0 H 0.5723763080 0.8905143617 0.0268155978 H 0.1201610000 0 H6_0 H 0.7054517683 0.5193979231 0.4891968175 H 0.1201610000 0 H5_0 H 0.7433685421 0.7933466555 0.3133147616 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2590 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.4031842664 _cell_length_b 10.1352040415 _cell_length_c 16.3612885491 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.3071870803 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7659890929 0.5968250144 -0.2465195627 S2 -0.0456008000 3 C8_0 C -0.6813656309 0.4420211647 -0.2726500518 C3 0.4517458000 2 C11_0 C -0.6931060519 0.6622942965 -0.3424153111 C3 0.0995224000 2 N0_0 N -0.7026652094 0.3300388079 -0.2255825504 N -0.5066723000 2 C9_0 C -0.5974430147 0.4423197073 -0.3533311655 C3 -0.4854364000 2 C1_0 C -0.7260567756 0.8037933816 -0.3612396885 C4 -0.1639421000 3 C10_0 C -0.6068700785 0.5681678284 -0.3920099081 C3 -0.1193350000 2 C2_0 C -0.7576164419 0.3154444572 -0.1435556493 C3 0.4659746000 2 H0_0 H -0.6910816570 0.2399745723 -0.2554862491 H 0.3325750000 0 C0_0 C -0.5122297785 0.3291247351 -0.3894672445 C2 0.5043514000 1 H1_0 H -0.6361997237 0.8329838519 -0.4156268786 H 0.0677642000 0 H2_0 H -0.7028563127 0.8697081492 -0.3100429465 H 0.0677642000 0 H3_0 H -0.8667034692 0.8198362492 -0.3752307504 H 0.0677642000 0 H8_0 H -0.5496326055 0.5892850492 -0.4543579769 H 0.1201610000 0 C3_0 C -0.8174206555 0.1897015727 -0.1112288429 C3 -0.3694294000 2 C7_0 C -0.7564020017 0.4210957102 -0.0873350014 C3 -0.1393062000 2 N2_0 N -0.4424846084 0.2338797149 -0.4183567652 N -0.4826460000 1 N1_0 N -0.8174860998 0.0735802635 -0.1615420365 N 0.6580224000 2 C4_0 C -0.8808261250 0.1758152998 -0.0278329941 C3 -0.0094750000 2 C6_0 C -0.8175786470 0.4043790291 -0.0052481705 C3 -0.1201610000 2 H7_0 H -0.7001502103 0.5164098529 -0.1074364462 H 0.1201610000 0 O0_0 O -0.8856258647 -0.0304078907 -0.1320820554 O1 -0.3770620000 2 O1_0 O -0.7462025641 0.0791362648 -0.2352441862 O1 -0.3770620000 2 C5_0 C -0.8842854716 0.2821869232 0.0249496922 C3 -0.1201610000 2 H4_0 H -0.9252617277 0.0792124594 -0.0054542470 H 0.1201610000 0 H6_0 H -0.8110950502 0.4878857895 0.0361922220 H 0.1201610000 0 H5_0 H -0.9350517007 0.2696721933 0.0892368774 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2591 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 3.9804476755 _cell_length_b 14.6668534273 _cell_length_c 10.7626792797 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.6828401185 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4905229110 0.4709220535 0.0212465654 S2 -0.0456008000 3 C8_0 C -0.6461611107 0.3690906248 0.0675983029 C3 0.4517458000 2 C11_0 C -0.4733000248 0.4312638841 -0.1292597692 C3 0.0995224000 2 N0_0 N -0.7100723154 0.3489065027 0.1863887870 N -0.5066723000 2 C9_0 C -0.6809306960 0.3060285262 -0.0315589546 C3 -0.4854364000 2 C1_0 C -0.3642792359 0.4938115486 -0.2242126803 C4 -0.1639421000 3 C10_0 C -0.5805597479 0.3424352555 -0.1429107441 C3 -0.1193350000 2 C2_0 C -0.7838252518 0.4051273487 0.2799067911 C3 0.4659746000 2 H0_0 H -0.7157797472 0.2809453427 0.2112863981 H 0.3325750000 0 C0_0 C -0.8187287280 0.2185973839 -0.0204581965 C2 0.5043514000 1 H1_0 H -0.5533288342 0.5477879911 -0.2534868463 H 0.0677642000 0 H2_0 H -0.3334254852 0.4549251865 -0.3084196799 H 0.0677642000 0 H3_0 H -0.1235633215 0.5282871944 -0.1872661791 H 0.0677642000 0 H8_0 H -0.5927510883 0.3038335645 -0.2300170598 H 0.1201610000 0 C3_0 C -0.8261018013 0.3687677533 0.4000292006 C3 -0.3694294000 2 C7_0 C -0.8273805617 0.5003312272 0.2636990217 C3 -0.1393062000 2 N2_0 N -0.9409409043 0.1472228437 -0.0081427968 N -0.4826460000 1 N1_0 N -0.7746278636 0.2742830023 0.4317266193 N 0.6580224000 2 C4_0 C -0.9199882209 0.4257001575 0.4937564301 C3 -0.0094750000 2 C6_0 C -0.9176700115 0.5549027626 0.3574130129 C3 -0.1201610000 2 H7_0 H -0.8028410168 0.5316743709 0.1740637136 H 0.1201610000 0 O0_0 O -0.7350966644 0.2177849465 0.3461920781 O1 -0.3770620000 2 O1_0 O -0.7685296582 0.2493121727 0.5429519245 O1 -0.3770620000 2 C5_0 C -0.9686086619 0.5179678713 0.4733554571 C3 -0.1201610000 2 H4_0 H -0.9538699065 0.3938292581 0.5820382335 H 0.1201610000 0 H6_0 H -0.9551420655 0.6277131900 0.3403767741 H 0.1201610000 0 H5_0 H -1.0484148096 0.5618048735 0.5447004224 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2592 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.7593125221 _cell_length_b 12.2185024628 _cell_length_c 13.7664269572 _cell_angle_alpha 90.0000000000 _cell_angle_beta 131.2860151630 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0805523409 0.7692516149 0.1425127697 S2 -0.0456008000 3 C8_0 C 0.2420208482 0.8691425356 0.2400255202 C3 0.4517458000 2 C11_0 C 0.2414445002 0.6650076683 0.2136158351 C3 0.0995224000 2 N0_0 N 0.2145025348 0.9794587655 0.2353562991 N -0.5066723000 2 C9_0 C 0.4162294350 0.8213590062 0.3263028277 C3 -0.4854364000 2 C1_0 C 0.1826494262 0.5501148411 0.1680615909 C4 -0.1639421000 3 C10_0 C 0.4127128367 0.7059208326 0.3090553923 C3 -0.1193350000 2 C2_0 C 0.0601436692 1.0420298869 0.1680880539 C3 0.4659746000 2 H0_0 H 0.3305148370 1.0278673885 0.2928437415 H 0.3325750000 0 C0_0 C 0.5751450894 0.8818182882 0.4212218074 C2 0.5043514000 1 H1_0 H 0.0448039591 0.5350576789 0.1316346889 H 0.0677642000 0 H2_0 H 0.2754580753 0.4922293896 0.2472815336 H 0.0677642000 0 H3_0 H 0.1835865320 0.5306580855 0.0904982762 H 0.0677642000 0 H8_0 H 0.5349400176 0.6555835899 0.3672579741 H 0.1201610000 0 C3_0 C 0.0746786246 1.1586948861 0.1846006714 C3 -0.3694294000 2 C7_0 C -0.1181044669 0.9980080376 0.0830806715 C3 -0.1393062000 2 N2_0 N 0.7064626438 0.9326843321 0.5005653804 N -0.4826460000 1 N1_0 N 0.2464305381 1.2127495358 0.2758308616 N 0.6580224000 2 C4_0 C -0.0816302246 1.2252798608 0.1125776937 C3 -0.0094750000 2 C6_0 C -0.2699307079 1.0653455119 0.0142033061 C3 -0.1201610000 2 H7_0 H -0.1370290712 0.9097620113 0.0740682722 H 0.1201610000 0 O0_0 O 0.3921688856 1.1606576670 0.3249972822 O1 -0.3770620000 2 O1_0 O 0.2505110711 1.3098574621 0.3058882255 O1 -0.3770620000 2 C5_0 C -0.2535298605 1.1798003383 0.0257757807 C3 -0.1201610000 2 H4_0 H -0.0626364625 1.3134085657 0.1266024619 H 0.1201610000 0 H6_0 H -0.4055446546 1.0286657829 -0.0500638963 H 0.1201610000 0 H5_0 H -0.3739591511 1.2317107831 -0.0322081583 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2593 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.6084554819 _cell_length_b 8.4844640986 _cell_length_c 9.5920190787 _cell_angle_alpha 65.2742012932 _cell_angle_beta 73.0497462242 _cell_angle_gamma 91.3962283774 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7088321511 0.7425381171 0.9989531772 S2 -0.0456008000 3 C8_0 C 0.7047365006 0.9022737184 1.0667306838 C3 0.4517458000 2 C11_0 C 0.8639978234 0.8727430355 0.8167680347 C3 0.0995224000 2 N0_0 N 0.6200332553 0.8793501028 1.2213478311 N -0.5066723000 2 C9_0 C 0.8184869410 1.0534241020 0.9487827728 C3 -0.4854364000 2 C1_0 C 0.9293870218 0.8020736358 0.6967199620 C4 -0.1639421000 3 C10_0 C 0.9091525746 1.0332465005 0.8079694549 C3 -0.1193350000 2 C2_0 C 0.4852763847 0.7584969269 1.3378633340 C3 0.4659746000 2 H0_0 H 0.6716447023 0.9508371943 1.2661688514 H 0.3325750000 0 C0_0 C 0.8377918389 1.2074765235 0.9687467840 C2 0.5043514000 1 H1_0 H 0.8478887491 0.8135663028 0.6245553838 H 0.0677642000 0 H2_0 H 0.9397242667 0.6629304123 0.7591128739 H 0.0677642000 0 H3_0 H 1.0520675010 0.8760893727 0.6137377287 H 0.0677642000 0 H8_0 H 1.0049760314 1.1347592992 0.7040748954 H 0.1201610000 0 C3_0 C 0.4422064611 0.7266579292 1.5044448962 C3 -0.3694294000 2 C7_0 C 0.3823842361 0.6601834836 1.3011697096 C3 -0.1393062000 2 N2_0 N 0.8513591350 1.3376354664 0.9824285369 N -0.4826460000 1 N1_0 N 0.5450436811 0.8047994856 1.5604268211 N 0.6580224000 2 C4_0 C 0.2994226619 0.6097091740 1.6230743282 C3 -0.0094750000 2 C6_0 C 0.2439312991 0.5429066820 1.4203234781 C3 -0.1201610000 2 H7_0 H 0.4100395821 0.6801528873 1.1762234660 H 0.1201610000 0 O0_0 O 0.6657710159 0.9260118190 1.4562430763 O1 -0.3770620000 2 O1_0 O 0.5166471627 0.7511137467 1.7087353713 O1 -0.3770620000 2 C5_0 C 0.2003640130 0.5178392007 1.5820594481 C3 -0.1201610000 2 H4_0 H 0.2696387697 0.5943270678 1.7469267885 H 0.1201610000 0 H6_0 H 0.1674274551 0.4713154951 1.3858305855 H 0.1201610000 0 H5_0 H 0.0897586771 0.4281543636 1.6753007143 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2594 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 23.0789178322 _cell_length_b 14.2362393684 _cell_length_c 8.0275193199 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1590072580 0.6154480137 0.2569332949 S2 -0.0456008000 3 C8_0 C -0.1486243405 0.4956707258 0.2369807386 C3 0.4517458000 2 C11_0 C -0.0926349972 0.6423507372 0.1655666249 C3 0.0995224000 2 N0_0 N -0.1842296558 0.4258395164 0.2938976301 N -0.5066723000 2 C9_0 C -0.0946848851 0.4778384771 0.1625022405 C3 -0.4854364000 2 C1_0 C -0.0740110802 0.7421052193 0.1463328718 C4 -0.1639421000 3 C10_0 C -0.0636705579 0.5620102744 0.1234494030 C3 -0.1193350000 2 C2_0 C -0.2401762902 0.4270459323 0.3500144001 C3 0.4659746000 2 H0_0 H -0.1671288982 0.3585962598 0.2974163750 H 0.3325750000 0 C0_0 C -0.0752361798 0.3856435881 0.1306195644 C2 0.5043514000 1 H1_0 H -0.0352420392 0.7448392273 0.0672072096 H 0.0677642000 0 H2_0 H -0.0636630828 0.7734480147 0.2680342880 H 0.0677642000 0 H3_0 H -0.1079934929 0.7848951305 0.0876972270 H 0.0677642000 0 H8_0 H -0.0210847082 0.5631373191 0.0657559633 H 0.1201610000 0 C3_0 C -0.2645660372 0.3448909655 0.4259412902 C3 -0.3694294000 2 C7_0 C -0.2764134815 0.5064045141 0.3380996803 C3 -0.1393062000 2 N2_0 N -0.0606489747 0.3082152259 0.1037413919 N -0.4826460000 1 N1_0 N -0.2317804787 0.2604146987 0.4500372227 N 0.6580224000 2 C4_0 C -0.3220965333 0.3442314937 0.4831583357 C3 -0.0094750000 2 C6_0 C -0.3329399266 0.5046896007 0.3952400497 C3 -0.1201610000 2 H7_0 H -0.2604636836 0.5699991714 0.2790575943 H 0.1201610000 0 O0_0 O -0.1832613046 0.2509383223 0.3772874274 O1 -0.3770620000 2 O1_0 O -0.2513925243 0.1977519171 0.5424017627 O1 -0.3770620000 2 C5_0 C -0.3564595728 0.4232646360 0.4674302360 C3 -0.1201610000 2 H4_0 H -0.3388023230 0.2804257047 0.5399518579 H 0.1201610000 0 H6_0 H -0.3588502611 0.5683112512 0.3825167086 H 0.1201610000 0 H5_0 H -0.4011024657 0.4215333537 0.5113917915 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2595 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 11.4522172816 _cell_length_b 3.8905888301 _cell_length_c 15.0247386990 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.0676107878 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4089035787 -0.0109785687 0.4700492520 S2 -0.0456008000 3 C8_0 C -0.3773066937 -0.1943543649 0.3778390680 C3 0.4517458000 2 C11_0 C -0.5748449625 -0.0424878432 0.4025558611 C3 0.0995224000 2 N0_0 N -0.2591051667 -0.2594052615 0.3785268873 N -0.5066723000 2 C9_0 C -0.4931187633 -0.2802556607 0.2975826797 C3 -0.4854364000 2 C1_0 C -0.6644634856 0.0837475170 0.4436272918 C4 -0.1639421000 3 C10_0 C -0.6038620490 -0.1926128366 0.3132633287 C3 -0.1193350000 2 C2_0 C -0.1362601760 -0.2346447734 0.4508169095 C3 0.4659746000 2 H0_0 H -0.2594730045 -0.3597563389 0.3143907487 H 0.3325750000 0 C0_0 C -0.4968280291 -0.4410166814 0.2124651310 C2 0.5043514000 1 H1_0 H -0.6564230096 0.3631026401 0.4544973634 H 0.0677642000 0 H2_0 H -0.6422557281 -0.0327164604 0.5156625895 H 0.0677642000 0 H3_0 H -0.7640328604 0.0230856132 0.3926341998 H 0.0677642000 0 H8_0 H -0.7020484222 -0.2466788844 0.2603407751 H 0.1201610000 0 C3_0 C -0.0287697226 -0.3324183953 0.4307578376 C3 -0.3694294000 2 C7_0 C -0.1072025182 -0.1159227567 0.5468652795 C3 -0.1393062000 2 N2_0 N -0.4979762344 -0.5771174909 0.1425470688 N -0.4826460000 1 N1_0 N -0.0431534068 -0.4448344779 0.3358148883 N 0.6580224000 2 C4_0 C 0.0975843000 -0.3225728801 0.5051563682 C3 -0.0094750000 2 C6_0 C 0.0181216413 -0.1036422874 0.6185358117 C3 -0.1201610000 2 H7_0 H -0.1841907384 -0.0367839781 0.5665853293 H 0.1201610000 0 O0_0 O -0.1550957953 -0.4971126382 0.2685438279 O1 -0.3770620000 2 O1_0 O 0.0551311787 -0.4886259700 0.3210287675 O1 -0.3770620000 2 C5_0 C 0.1217171893 -0.2108802148 0.5985202158 C3 -0.1201610000 2 H4_0 H 0.1749757725 -0.4078790516 0.4867667706 H 0.1201610000 0 H6_0 H 0.0350339705 -0.0126957284 0.6915594778 H 0.1201610000 0 H5_0 H 0.2201643075 -0.2067255432 0.6554367171 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2596 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 14.4267742301 _cell_length_b 7.8929876230 _cell_length_c 22.6334833183 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.0309957185 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6649474089 1.3838809002 -0.8085100057 S2 -0.0456008000 3 C8_0 C 0.7635745472 1.3071314492 -0.7890340534 C3 0.4517458000 2 C11_0 C 0.7215161337 1.3424718203 -0.8873665329 C3 0.0995224000 2 N0_0 N 0.7750307292 1.3243900097 -0.7309712454 N -0.5066723000 2 C9_0 C 0.8375075884 1.2518127359 -0.8423339606 C3 -0.4854364000 2 C1_0 C 0.6713328517 1.3785233325 -0.9341666746 C4 -0.1639421000 3 C10_0 C 0.8127310802 1.2736060992 -0.8979696227 C3 -0.1193350000 2 C2_0 C 0.7101257436 1.2856526215 -0.6735372991 C3 0.4659746000 2 H0_0 H 0.8403763832 1.3711592205 -0.7284794652 H 0.3325750000 0 C0_0 C 0.9271911678 1.1847879263 -0.8404106603 C2 0.5043514000 1 H1_0 H 0.6364222336 1.2632656392 -0.9442836360 H 0.0677642000 0 H2_0 H 0.7253612159 1.4223473834 -0.9779053641 H 0.0677642000 0 H3_0 H 0.6144135063 1.4753327036 -0.9172548111 H 0.0677642000 0 H8_0 H 0.8611238054 1.2378846562 -0.9440894317 H 0.1201610000 0 C3_0 C 0.7321750438 1.3231164206 -0.6176454881 C3 -0.3694294000 2 C7_0 C 0.6206385043 1.2018230905 -0.6666543130 C3 -0.1393062000 2 N2_0 N 1.0012929992 1.1284093427 -0.8387295082 N -0.4826460000 1 N1_0 N 0.8207915647 1.4075879442 -0.6187604836 N 0.6580224000 2 C4_0 C 0.6666823134 1.2772224749 -0.5588236071 C3 -0.0094750000 2 C6_0 C 0.5578408406 1.1559555139 -0.6084862386 C3 -0.1201610000 2 H7_0 H 0.6022544482 1.1698612899 -0.7083326483 H 0.1201610000 0 O0_0 O 0.8815008785 1.4536801951 -0.6703517173 O1 -0.3770620000 2 O1_0 O 0.8362297681 1.4353876442 -0.5682964558 O1 -0.3770620000 2 C5_0 C 0.5802719503 1.1943719408 -0.5539474831 C3 -0.1201610000 2 H4_0 H 0.6864338153 1.3064136133 -0.5175617936 H 0.1201610000 0 H6_0 H 0.4910461794 1.0867677421 -0.6055656837 H 0.1201610000 0 H5_0 H 0.5311954036 1.1570989502 -0.5081093436 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2597 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_2/n' _symmetry_Int_Tables_number 86 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -y+1/2,x+1/2,z+1/2 4 y+1/2,-x+1/2,z+1/2 5 -x+1/2,-y+1/2,-z+1/2 6 x+1/2,y+1/2,-z+1/2 7 y,-x,-z 8 -y,x,-z _cell_length_a 18.3845448569 _cell_length_b 18.3845448569 _cell_length_c 7.1438591153 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3851170233 -0.3461108283 0.1190800642 S2 -0.0456008000 3 C8_0 C -0.2992725041 -0.3141714993 0.0656780028 C3 0.4517458000 2 C11_0 C -0.3520106104 -0.4285439712 0.2035431588 C3 0.0995224000 2 N0_0 N -0.2804941957 -0.2482197423 -0.0096041961 N -0.5066723000 2 C9_0 C -0.2468335576 -0.3665286313 0.1135283988 C3 -0.4854364000 2 C1_0 C -0.4023693478 -0.4850641977 0.2777699251 C4 -0.1639421000 3 C10_0 C -0.2778389181 -0.4308833206 0.1918230897 C3 -0.1193350000 2 C2_0 C -0.3205822814 -0.1879239807 -0.0556960524 C3 0.4659746000 2 H0_0 H -0.2252883424 -0.2386347725 -0.0286893770 H 0.3325750000 0 C0_0 C -0.1720885102 -0.3537828765 0.0873706210 C2 0.5043514000 1 H1_0 H -0.4367011468 -0.5084367981 0.1669500304 H 0.0677642000 0 H2_0 H -0.4384795218 -0.4625950571 0.3857789484 H 0.0677642000 0 H3_0 H -0.3710424552 -0.5298893193 0.3392947374 H 0.0677642000 0 H8_0 H -0.2457547733 -0.4767630779 0.2413104670 H 0.1201610000 0 C3_0 C -0.2846686234 -0.1226022833 -0.1150140490 C3 -0.3694294000 2 C7_0 C -0.3971954953 -0.1854103522 -0.0437497710 C3 -0.1393062000 2 N2_0 N -0.1104107060 -0.3406890513 0.0637129683 N -0.4826460000 1 N1_0 N -0.2068758588 -0.1175324302 -0.1368449343 N 0.6580224000 2 C4_0 C -0.3244633682 -0.0589098759 -0.1498739469 C3 -0.0094750000 2 C6_0 C -0.4354824009 -0.1221771860 -0.0810638597 C3 -0.1201610000 2 H7_0 H -0.4270986645 -0.2337471892 -0.0019281136 H 0.1201610000 0 O0_0 O -0.1794340792 -0.0593917092 -0.1904724176 O1 -0.3770620000 2 O1_0 O -0.1678140144 -0.1728636093 -0.1010461881 O1 -0.3770620000 2 C5_0 C -0.3992938136 -0.0581102869 -0.1321600945 C3 -0.1201610000 2 H4_0 H -0.2948648843 -0.0097899051 -0.1865955056 H 0.1201610000 0 H6_0 H -0.4945920946 -0.1224335264 -0.0676484852 H 0.1201610000 0 H5_0 H -0.4288645978 -0.0077261336 -0.1569199581 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2598 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 8.3975128071 _cell_length_b 9.9376513376 _cell_length_c 14.4451977307 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7277489512 0.5547898493 0.4991139138 S2 -0.0456008000 3 C8_0 C 0.6664713494 0.7199301823 0.5078053967 C3 0.4517458000 2 C11_0 C 0.6917320260 0.5215008664 0.6148849975 C3 0.0995224000 2 N0_0 N 0.6617914614 0.7999921302 0.4293934213 N -0.5066723000 2 C9_0 C 0.6231886149 0.7489492600 0.5993125254 C3 -0.4854364000 2 C1_0 C 0.7190284624 0.3846985761 0.6544359653 C4 -0.1639421000 3 C10_0 C 0.6378043868 0.6346706457 0.6590470056 C3 -0.1193350000 2 C2_0 C 0.7096079438 0.9320445818 0.4230790900 C3 0.4659746000 2 H0_0 H 0.6132536268 0.7631347202 0.3690670565 H 0.3325750000 0 C0_0 C 0.5679600408 0.8754163824 0.6300273416 C2 0.5043514000 1 H1_0 H 0.8433825115 0.3520461011 0.6474115521 H 0.0677642000 0 H2_0 H 0.6441101678 0.3080106264 0.6211092499 H 0.0677642000 0 H3_0 H 0.6900772997 0.3863477654 0.7283687778 H 0.0677642000 0 H8_0 H 0.6039978992 0.6351504871 0.7317340179 H 0.1201610000 0 C3_0 C 0.6695913991 1.0147375653 0.3453820450 C3 -0.3694294000 2 C7_0 C 0.8027641356 0.9918708427 0.4932089629 C3 -0.1393062000 2 N2_0 N 0.5238722211 0.9805068308 0.6562208548 N -0.4826460000 1 N1_0 N 0.5839549069 0.9638206178 0.2669138070 N 0.6580224000 2 C4_0 C 0.7151626790 1.1508193224 0.3424755312 C3 -0.0094750000 2 C6_0 C 0.8498542947 1.1248071772 0.4881153421 C3 -0.1201610000 2 H7_0 H 0.8407374963 0.9312037204 0.5518406207 H 0.1201610000 0 O0_0 O 0.5549178773 0.8391796242 0.2627040029 O1 -0.3770620000 2 O1_0 O 0.5407066820 1.0426038678 0.2045286080 O1 -0.3770620000 2 C5_0 C 0.8045626558 1.2064021890 0.4129857679 C3 -0.1201610000 2 H4_0 H 0.6776517447 1.2101747581 0.2831559083 H 0.1201610000 0 H6_0 H 0.9245489229 1.1648350583 0.5434317007 H 0.1201610000 0 H5_0 H 0.8426207774 1.3110244615 0.4086414062 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2599 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.0243310683 _cell_length_b 16.6721810423 _cell_length_c 8.7148672083 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.1149328299 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2893031242 1.0699447019 -0.4789861073 S2 -0.0456008000 3 C8_0 C 0.2982833581 1.1614026276 -0.3853354209 C3 0.4517458000 2 C11_0 C 0.3791502322 1.0802638223 -0.5518032075 C3 0.0995224000 2 N0_0 N 0.2463468651 1.1950363869 -0.2954735765 N -0.5066723000 2 C9_0 C 0.3678655297 1.1999681099 -0.4171539614 C3 -0.4854364000 2 C1_0 C 0.4086630557 1.0157750872 -0.6482936136 C4 -0.1639421000 3 C10_0 C 0.4135145214 1.1524338054 -0.5097806649 C3 -0.1193350000 2 C2_0 C 0.1856549118 1.1624712391 -0.2261061819 C3 0.4659746000 2 H0_0 H 0.2563933506 1.2543034173 -0.2624305952 H 0.3325750000 0 C0_0 C 0.3877954110 1.2786894743 -0.3681674428 C2 0.5043514000 1 H1_0 H 0.3918990971 0.9557725400 -0.6120234180 H 0.0677642000 0 H2_0 H 0.4734164987 1.0185859887 -0.6387383188 H 0.0677642000 0 H3_0 H 0.3852273885 1.0236871064 -0.7706162041 H 0.0677642000 0 H8_0 H 0.4706422746 1.1708687849 -0.5417939291 H 0.1201610000 0 C3_0 C 0.1413916499 1.2117076070 -0.1323627734 C3 -0.3694294000 2 C7_0 C 0.1636956977 1.0808279221 -0.2399079330 C3 -0.1393062000 2 N2_0 N 0.4027683849 1.3451115510 -0.3316970491 N -0.4826460000 1 N1_0 N 0.1578802000 1.2951402602 -0.1064735282 N 0.6580224000 2 C4_0 C 0.0807902522 1.1786126485 -0.0564021172 C3 -0.0094750000 2 C6_0 C 0.1039809221 1.0493854046 -0.1635022726 C3 -0.1201610000 2 H7_0 H 0.1951017793 1.0405523624 -0.3092948665 H 0.1201610000 0 O0_0 O 0.2185142246 1.3260149153 -0.1540289585 O1 -0.3770620000 2 O1_0 O 0.1122549599 1.3363995610 -0.0367108069 O1 -0.3770620000 2 C5_0 C 0.0621752718 1.0982427317 -0.0703339914 C3 -0.1201610000 2 H4_0 H 0.0506879572 1.2175038699 0.0173600367 H 0.1201610000 0 H6_0 H 0.0908878490 0.9854378647 -0.1755517453 H 0.1201610000 0 H5_0 H 0.0158041951 1.0739505317 -0.0083668272 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2600 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1578370488 _cell_length_b 32.2661228260 _cell_length_c 8.9525773171 _cell_angle_alpha 90.0000000000 _cell_angle_beta 80.3696126779 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2041892835 0.6281889634 0.2087869534 S2 -0.0456008000 3 C8_0 C -0.3320483970 0.6336046349 0.0357131624 C3 0.4517458000 2 C11_0 C -0.1879510184 0.6813709021 0.2367766619 C3 0.0995224000 2 N0_0 N -0.3981305904 0.5988065026 -0.0438664751 N -0.5066723000 2 C9_0 C -0.3593593069 0.6755233473 0.0012636746 C3 -0.4854364000 2 C1_0 C -0.0913783135 0.6993717402 0.3763970422 C4 -0.1639421000 3 C10_0 C -0.2748444434 0.7022297182 0.1164271654 C3 -0.1193350000 2 C2_0 C -0.2647420536 0.5888078046 -0.1904085550 C3 0.4659746000 2 H0_0 H -0.5364260957 0.5751069801 0.0109515342 H 0.3325750000 0 C0_0 C -0.4735790874 0.6901074492 -0.1290754379 C2 0.5043514000 1 H1_0 H 0.1410152838 0.6866606650 0.3985049426 H 0.0677642000 0 H2_0 H -0.2747067680 0.6938502535 0.4782605963 H 0.0677642000 0 H3_0 H -0.0585032437 0.7329022146 0.3606676207 H 0.0677642000 0 H8_0 H -0.2882352153 0.7358593474 0.1118680760 H 0.1201610000 0 C3_0 C -0.3466672801 0.5510702105 -0.2583947195 C3 -0.3694294000 2 C7_0 C -0.0345276462 0.6147186036 -0.2791649667 C3 -0.1393062000 2 N2_0 N -0.5703706426 0.7022590823 -0.2365857187 N -0.4826460000 1 N1_0 N -0.5718364521 0.5215324024 -0.1782694746 N 0.6580224000 2 C4_0 C -0.2085015111 0.5412069990 -0.4079709167 C3 -0.0094750000 2 C6_0 C 0.1032591300 0.6039978312 -0.4254841993 C3 -0.1201610000 2 H7_0 H 0.0414386731 0.6432031104 -0.2304136039 H 0.1201610000 0 O0_0 O -0.7158898670 0.5303769150 -0.0470024175 O1 -0.3770620000 2 O1_0 O -0.6189427142 0.4880597638 -0.2407960825 O1 -0.3770620000 2 C5_0 C 0.0152207886 0.5672569905 -0.4924114147 C3 -0.1201610000 2 H4_0 H -0.2825635113 0.5124552581 -0.4552509545 H 0.1201610000 0 H6_0 H 0.2871821258 0.6243824330 -0.4882062942 H 0.1201610000 0 H5_0 H 0.1231872937 0.5589169400 -0.6077797694 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2601 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.9074997029 _cell_length_b 8.7083855132 _cell_length_c 11.0887220741 _cell_angle_alpha 73.2433078992 _cell_angle_beta 84.4625333618 _cell_angle_gamma 73.1185800583 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3058136277 0.7368100883 0.5304568102 S2 -0.0456008000 3 C8_0 C 0.2598726561 0.9495196207 0.5064797535 C3 0.4517458000 2 C11_0 C 0.3146616198 0.6955105154 0.6931127494 C3 0.0995224000 2 N0_0 N 0.2356592230 1.0707688504 0.3938488918 N -0.5066723000 2 C9_0 C 0.2507870816 0.9857779528 0.6227044035 C3 -0.4854364000 2 C1_0 C 0.3590411580 0.5209112701 0.7748787090 C4 -0.1639421000 3 C10_0 C 0.2823287680 0.8399988854 0.7270978945 C3 -0.1193350000 2 C2_0 C 0.2329277932 1.0646741513 0.2720819437 C3 0.4659746000 2 H0_0 H 0.2159441205 1.1921972980 0.3976704645 H 0.3325750000 0 C0_0 C 0.2167502393 1.1487127497 0.6336876944 C2 0.5043514000 1 H1_0 H 0.3352949691 0.5226952862 0.8738365643 H 0.0677642000 0 H2_0 H 0.5176670312 0.4525842500 0.7631529270 H 0.0677642000 0 H3_0 H 0.2638266633 0.4519527854 0.7520111672 H 0.0677642000 0 H8_0 H 0.2803334776 0.8429997594 0.8246190444 H 0.1201610000 0 C3_0 C 0.2125503836 1.2139168091 0.1703931573 C3 -0.3694294000 2 C7_0 C 0.2470396813 0.9165958457 0.2389883784 C3 -0.1393062000 2 N2_0 N 0.1898865405 1.2841101286 0.6427248888 N -0.4826460000 1 N1_0 N 0.1994716739 1.3729141759 0.1900399747 N 0.6580224000 2 C4_0 C 0.2043153138 1.2106302119 0.0452005204 C3 -0.0094750000 2 C6_0 C 0.2394740690 0.9159842200 0.1148271203 C3 -0.1201610000 2 H7_0 H 0.2597161144 0.8002397749 0.3120869833 H 0.1201610000 0 O0_0 O 0.1975315241 1.4952214206 0.0968446035 O1 -0.3770620000 2 O1_0 O 0.1914952088 1.3858669433 0.3012042652 O1 -0.3770620000 2 C5_0 C 0.2180398140 1.0636256855 0.0165781727 C3 -0.1201610000 2 H4_0 H 0.1837423199 1.3274905882 -0.0281338720 H 0.1201610000 0 H6_0 H 0.2472194374 0.7986326217 0.0949975137 H 0.1201610000 0 H5_0 H 0.2098694373 1.0649527882 -0.0812106694 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2602 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9757527161 _cell_length_b 13.4439267697 _cell_length_c 44.7347602811 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.8950579650 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4102125186 0.3989696128 -0.6135700854 S2 -0.0456008000 3 C8_0 C 0.2738496347 0.4932359629 -0.6357855751 C3 0.4517458000 2 C11_0 C 0.3152070957 0.4640305914 -0.5805726175 C3 0.0995224000 2 N0_0 N 0.2749438880 0.4754614250 -0.6661885154 N -0.5066723000 2 C9_0 C 0.1629919387 0.5743610608 -0.6177782772 C3 -0.4854364000 2 C1_0 C 0.3719888508 0.4178727737 -0.5510473087 C4 -0.1639421000 3 C10_0 C 0.1908214440 0.5561564167 -0.5864913771 C3 -0.1193350000 2 C2_0 C 0.3213597191 0.5420618632 -0.6896016295 C3 0.4659746000 2 H0_0 H 0.2386351854 0.4035496412 -0.6731073458 H 0.3325750000 0 C0_0 C 0.0165123240 0.6625554818 -0.6274475843 C2 0.5043514000 1 H1_0 H 0.6408232911 0.4023368131 -0.5491901207 H 0.0677642000 0 H2_0 H 0.2370675446 0.3466639255 -0.5477079253 H 0.0677642000 0 H3_0 H 0.2832418192 0.4686912602 -0.5327811822 H 0.0677642000 0 H8_0 H 0.1125451268 0.6105104812 -0.5692222666 H 0.1201610000 0 C3_0 C 0.2434681286 0.5168993150 -0.7192723338 C3 -0.3694294000 2 C7_0 C 0.4511173745 0.6382815780 -0.6856280113 C3 -0.1393062000 2 N2_0 N -0.1102667137 0.7368828438 -0.6342400907 N -0.4826460000 1 N1_0 N 0.1384342604 0.4186788774 -0.7272102126 N 0.6580224000 2 C4_0 C 0.2736287197 0.5878117899 -0.7424210809 C3 -0.0094750000 2 C6_0 C 0.4902939642 0.7059687379 -0.7089703759 C3 -0.1201610000 2 H7_0 H 0.5308062663 0.6591842200 -0.6639015993 H 0.1201610000 0 O0_0 O 0.1725828424 0.3483154488 -0.7090672150 O1 -0.3770620000 2 O1_0 O 0.0215307438 0.4052087018 -0.7519003295 O1 -0.3770620000 2 C5_0 C 0.3945446774 0.6821686091 -0.7375816855 C3 -0.1201610000 2 H4_0 H 0.2049431333 0.5648816455 -0.7643562398 H 0.1201610000 0 H6_0 H 0.6007990224 0.7784910536 -0.7050418909 H 0.1201610000 0 H5_0 H 0.4194961623 0.7365354195 -0.7556628707 H 0.1201610000 0 O1_1 O 0.7636209024 0.2645521176 -0.6603114224 O1 -0.3770620000 2 N1_1 N 0.7263800196 0.1962180261 -0.6414992334 N 0.6580224000 2 O0_1 O 0.8449039779 0.2034786669 -0.6161457648 O1 -0.3770620000 2 C3_1 C 0.5495716285 0.1076649869 -0.6486952920 C3 -0.3694294000 2 C2_1 C 0.4944163189 0.0265574821 -0.6280178689 C3 0.4659746000 2 C4_1 C 0.4416402021 0.1022897495 -0.6777141793 C3 -0.0094750000 2 N0_1 N 0.6001498099 0.0341700822 -0.5997724899 N -0.5066723000 2 C7_1 C 0.3284656554 -0.0578215747 -0.6382549365 C3 -0.1393062000 2 C5_1 C 0.2844119444 0.0176021624 -0.6871098388 C3 -0.1201610000 2 H4_1 H 0.4867837634 0.1667029528 -0.6922432260 H 0.1201610000 0 C8_1 C 0.5943791833 -0.0305521285 -0.5761696256 C3 0.4517458000 2 H0_1 H 0.7165940459 0.1023378900 -0.5969791987 H 0.3325750000 0 C6_1 C 0.2276693877 -0.0622432543 -0.6670262992 C3 -0.1201610000 2 H7_1 H 0.2758267171 -0.1216537867 -0.6236917928 H 0.1201610000 0 H5_1 H 0.2058537102 0.0122391996 -0.7097488067 H 0.1201610000 0 S0_1 S 0.4585766824 -0.1525294014 -0.5749759993 S2 -0.0456008000 3 C9_1 C 0.7151158832 -0.0042049588 -0.5486392594 C3 -0.4854364000 2 H6_1 H 0.0988958263 -0.1292042216 -0.6736381383 H 0.1201610000 0 C11_1 C 0.5584034210 -0.1689859120 -0.5382403730 C3 0.0995224000 2 C0_1 C 0.8498538098 0.0907147092 -0.5436512575 C2 0.5043514000 1 C10_1 C 0.6924546642 -0.0839152458 -0.5274535512 C3 -0.1193350000 2 C1_1 C 0.4933422006 -0.2659993915 -0.5225231330 C4 -0.1639421000 3 N2_1 N 0.9645712367 0.1697494254 -0.5401137986 N -0.4826460000 1 H8_1 H 0.7757477401 -0.0785245236 -0.5050187615 H 0.1201610000 0 H1_1 H 0.2214328674 -0.2805932486 -0.5179091612 H 0.0677642000 0 H2_1 H 0.6013659841 -0.2636348547 -0.5008070273 H 0.0677642000 0 H3_1 H 0.6048352132 -0.3290248275 -0.5356332791 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2603 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.5794650016 _cell_length_b 13.6907534441 _cell_length_c 21.6654025525 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.8792520925 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.3335401445 0.5816954949 -0.9479446888 S2 -0.0456008000 3 C8_0 C -1.2453425758 0.4805975941 -0.9726884543 C3 0.4517458000 2 C11_0 C -1.3394496531 0.5275041356 -0.8759219777 C3 0.0995224000 2 N0_0 N -1.2019087773 0.4692793621 -1.0289450593 N -0.5066723000 2 C9_0 C -1.2222398034 0.4070291121 -0.9260721045 C3 -0.4854364000 2 C1_0 C -1.4022536383 0.5815972815 -0.8275002115 C4 -0.1639421000 3 C10_0 C -1.2773516183 0.4349292285 -0.8719106239 C3 -0.1193350000 2 C2_0 C -1.2233900336 0.5269499450 -1.0820222436 C3 0.4659746000 2 H0_0 H -1.1492412153 0.4031100111 -1.0353368236 H 0.3325750000 0 C0_0 C -1.1488668217 0.3167465534 -0.9317599934 C2 0.5043514000 1 H1_0 H -1.4961966115 0.6340068760 -0.8501014742 H 0.0677642000 0 H2_0 H -1.3049456751 0.6222900003 -0.7944443668 H 0.0677642000 0 H3_0 H -1.4522986631 0.5294806693 -0.7991722275 H 0.0677642000 0 H8_0 H -1.2721868759 0.3862425243 -0.8317949541 H 0.1201610000 0 C3_0 C -1.1694720433 0.4939850792 -1.1360614810 C3 -0.3694294000 2 C7_0 C -1.2999814832 0.6192583176 -1.0879270146 C3 -0.1393062000 2 N2_0 N -1.0852076445 0.2423404383 -0.9359744838 N -0.4826460000 1 N1_0 N -1.0987930197 0.3997430982 -1.1385317547 N 0.6580224000 2 C4_0 C -1.1872214046 0.5532455323 -1.1904768219 C3 -0.0094750000 2 C6_0 C -1.3197483706 0.6752819314 -1.1424832777 C3 -0.1201610000 2 H7_0 H -1.3472820819 0.6473464028 -1.0494432853 H 0.1201610000 0 O0_0 O -1.0721193979 0.3446238731 -1.0898729905 O1 -0.3770620000 2 O1_0 O -1.0651555665 0.3730872815 -1.1887416114 O1 -0.3770620000 2 C5_0 C -1.2616486322 0.6431908840 -1.1940715199 C3 -0.1201610000 2 H4_0 H -1.1411607788 0.5247742169 -1.2292316366 H 0.1201610000 0 H6_0 H -1.3827500959 0.7449177823 -1.1453269069 H 0.1201610000 0 H5_0 H -1.2765417394 0.6890748100 -1.2363104375 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2604 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_1 2_1 2' _symmetry_Int_Tables_number 92 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -y+1/2,x+1/2,z+1/4 4 y+1/2,-x+1/2,z+3/4 5 -x+1/2,y+1/2,-z+1/4 6 x+1/2,-y+1/2,-z+3/4 7 y,x,-z 8 -y,-x,-z+1/2 _cell_length_a 5.7593131308 _cell_length_b 5.7593131308 _cell_length_c 73.9617433637 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9121019571 0.4532500816 -0.7062454693 S2 -0.0456008000 3 C8_0 C -0.6839972583 0.6315723478 -0.7000878417 C3 0.4517458000 2 C11_0 C -0.9922484414 0.6315075412 -0.7242245635 C3 0.0995224000 2 N0_0 N -0.5297258806 0.5986395401 -0.6862451938 N -0.5066723000 2 C9_0 C -0.6718563392 0.8233635025 -0.7117738839 C3 -0.4854364000 2 C1_0 C -1.1895053382 0.5692719587 -0.7364010139 C4 -0.1639421000 3 C10_0 C -0.8493849924 0.8205441693 -0.7252141188 C3 -0.1193350000 2 C2_0 C -0.5147014939 0.4336698537 -0.6729492004 C3 0.4659746000 2 H0_0 H -0.3949103607 0.7176367595 -0.6852110383 H 0.3325750000 0 C0_0 C -0.4957213418 0.9920700510 -0.7108243641 C2 0.5043514000 1 H1_0 H -1.3358558777 0.4944181728 -0.7289364284 H 0.0677642000 0 H2_0 H -1.1373130820 0.4412687691 -0.7466878434 H 0.0677642000 0 H3_0 H -1.2507650220 0.7250060144 -0.7435161005 H 0.0677642000 0 H8_0 H -0.8695284356 0.9581735364 -0.7351295409 H 0.1201610000 0 C3_0 C -0.3281200200 0.4422964246 -0.6600760166 C3 -0.3694294000 2 C7_0 C -0.6767197958 0.2512412642 -0.6708912202 C3 -0.1393062000 2 N2_0 N -0.3455014231 1.1291113696 -0.7103260835 N -0.4826460000 1 N1_0 N -0.1547449045 0.6208626754 -0.6602449006 N 0.6580224000 2 C4_0 C -0.3079428503 0.2728200496 -0.6464685809 C3 -0.0094750000 2 C6_0 C -0.6548786785 0.0874833626 -0.6573178403 C3 -0.1201610000 2 H7_0 H -0.8237339746 0.2369562787 -0.6800523265 H 0.1201610000 0 O0_0 O -0.0025065867 0.6233439814 -0.6482066509 O1 -0.3770620000 2 O1_0 O -0.1570736529 0.7732262433 -0.6726453758 O1 -0.3770620000 2 C5_0 C -0.4687318051 0.0960514256 -0.6450342968 C3 -0.1201610000 2 H4_0 H -0.1620888661 0.2856253080 -0.6371931560 H 0.1201610000 0 H6_0 H -0.7846088188 -0.0498539172 -0.6562780652 H 0.1201610000 0 H5_0 H -0.4517062690 -0.0338083126 -0.6344070799 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2605 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 18.9606124348 _cell_length_b 8.9954416558 _cell_length_c 13.9878164790 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.9171803632 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0307061102 0.8931770223 0.3877943817 S2 -0.0456008000 3 C8_0 C 0.0510221930 0.7059734988 0.3963483056 C3 0.4517458000 2 C11_0 C 0.1164321403 0.9481430653 0.4205651543 C3 0.0995224000 2 N0_0 N 0.0060190401 0.5885080926 0.3778647764 N -0.5066723000 2 C9_0 C 0.1228889638 0.6881538742 0.4231759540 C3 -0.4854364000 2 C1_0 C 0.1354853319 1.1082407678 0.4277753466 C4 -0.1639421000 3 C10_0 C 0.1587971259 0.8268283560 0.4366690587 C3 -0.1193350000 2 C2_0 C -0.0647969334 0.5828654631 0.3527519545 C3 0.4659746000 2 H0_0 H 0.0275677036 0.4826572819 0.3821123156 H 0.3325750000 0 C0_0 C 0.1575450197 0.5500733865 0.4328183600 C2 0.5043514000 1 H1_0 H 0.0998220724 1.1697448184 0.4726945264 H 0.0677642000 0 H2_0 H 0.1320208658 1.1629493802 0.3574547532 H 0.0677642000 0 H3_0 H 0.1894306759 1.1201937999 0.4588027299 H 0.0677642000 0 H8_0 H 0.2145634807 0.8361934650 0.4579528719 H 0.1201610000 0 C3_0 C -0.0992356992 0.4426287737 0.3346173033 C3 -0.3694294000 2 C7_0 C -0.1078622071 0.7108629536 0.3438098540 C3 -0.1393062000 2 N2_0 N 0.1889807373 0.4382118266 0.4405505548 N -0.4826460000 1 N1_0 N -0.0628952751 0.3027500431 0.3420922248 N 0.6580224000 2 C4_0 C -0.1716947861 0.4361598500 0.3087109944 C3 -0.0094750000 2 C6_0 C -0.1793855646 0.7014797215 0.3197208675 C3 -0.1201610000 2 H7_0 H -0.0852413709 0.8203327815 0.3571117156 H 0.1201610000 0 O0_0 O 0.0026219637 0.3021197379 0.3659333357 O1 -0.3770620000 2 O1_0 O -0.0958065141 0.1851804190 0.3254020990 O1 -0.3770620000 2 C5_0 C -0.2119372647 0.5637190885 0.3007476542 C3 -0.1201610000 2 H4_0 H -0.1945598157 0.3267684872 0.2958067694 H 0.1201610000 0 H6_0 H -0.2105585815 0.8033178922 0.3176517905 H 0.1201610000 0 H5_0 H -0.2680671775 0.5569854502 0.2806800871 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2606 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 8.9834789700 _cell_length_b 10.4753285704 _cell_length_c 7.1332012040 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.6363268028 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2497517167 0.2567111852 -0.3294451089 S2 -0.0456008000 3 C8_0 C -0.0639940790 0.2118640945 -0.5148405821 C3 0.4517458000 2 C11_0 C -0.3349758483 0.1070885677 -0.3252543100 C3 0.0995224000 2 N0_0 N 0.0769977655 0.2816706657 -0.5829559832 N -0.5066723000 2 C9_0 C -0.0707293558 0.0845885948 -0.5705577010 C3 -0.4854364000 2 C1_0 C -0.5077897278 0.0814634980 -0.1918160930 C4 -0.1639421000 3 C10_0 C -0.2243607118 0.0263088902 -0.4598344859 C3 -0.1193350000 2 C2_0 C 0.1017839669 0.4107279121 -0.5854916745 C3 0.4659746000 2 H0_0 H 0.1849105562 0.2312961685 -0.6408898985 H 0.3325750000 0 C0_0 C 0.0628904678 0.0203801100 -0.7162958296 C2 0.5043514000 1 H1_0 H -0.5462596325 0.1307995095 -0.0443349705 H 0.0677642000 0 H2_0 H -0.5259490912 -0.0212045384 -0.1613083730 H 0.0677642000 0 H3_0 H -0.5892288026 0.1100061486 -0.2658978901 H 0.0677642000 0 H8_0 H -0.2517185107 -0.0722971498 -0.4817095770 H 0.1201610000 0 C3_0 C 0.2625898854 0.4619204498 -0.6516139793 C3 -0.3694294000 2 C7_0 C -0.0274549605 0.4995864681 -0.5255240380 C3 -0.1393062000 2 N2_0 N 0.1721885745 -0.0346753462 -0.8374828950 N -0.4826460000 1 N1_0 N 0.4050819415 0.3827873184 -0.7197186987 N 0.6580224000 2 C4_0 C 0.2876470917 0.5945079488 -0.6536560420 C3 -0.0094750000 2 C6_0 C 0.0002385508 0.6294689214 -0.5283295116 C3 -0.1201610000 2 H7_0 H -0.1514142524 0.4659139131 -0.4802518255 H 0.1201610000 0 O0_0 O 0.5403608722 0.4327247685 -0.7620024995 O1 -0.3770620000 2 O1_0 O 0.3896781432 0.2633471353 -0.7354548812 O1 -0.3770620000 2 C5_0 C 0.1584681468 0.6783500332 -0.5925387599 C3 -0.1201610000 2 H4_0 H 0.4122287499 0.6280170288 -0.7066894490 H 0.1201610000 0 H6_0 H -0.1036340102 0.6938155813 -0.4809529336 H 0.1201610000 0 H5_0 H 0.1792061228 0.7807627643 -0.5970160032 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2607 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.3574787046 _cell_length_b 4.5424501559 _cell_length_c 23.4240958150 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.9550672271 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8642971406 0.5706046160 0.1870995586 S2 -0.0456008000 3 C8_0 C -0.7975075604 0.3524737003 0.1397032699 C3 0.4517458000 2 C11_0 C -0.9928893244 0.6116534994 0.1398355997 C3 0.0995224000 2 N0_0 N -0.6839650333 0.2414265411 0.1536266785 N -0.5066723000 2 C9_0 C -0.8735118575 0.3157524419 0.0888220989 C3 -0.4854364000 2 C1_0 C -1.0949469786 0.7859251608 0.1563259020 C4 -0.1639421000 3 C10_0 C -0.9843334162 0.4647689896 0.0893428725 C3 -0.1193350000 2 C2_0 C -0.5858267032 0.3328727019 0.1295344177 C3 0.4659746000 2 H0_0 H -0.6641863057 0.1105973103 0.1892797855 H 0.3325750000 0 C0_0 C -0.8428660589 0.1459954929 0.0421790964 C2 0.5043514000 1 H1_0 H -1.0657866570 0.9938134746 0.1774757283 H 0.0677642000 0 H2_0 H -1.1459999323 0.6655649761 0.1858200585 H 0.0677642000 0 H3_0 H -1.1551646152 0.8398430974 0.1175438824 H 0.0677642000 0 H8_0 H -1.0553163038 0.4563710511 0.0537761562 H 0.1201610000 0 C3_0 C -0.4701566143 0.2208797831 0.1481913628 C3 -0.3694294000 2 C7_0 C -0.5951583369 0.5481486219 0.0857470762 C3 -0.1393062000 2 N2_0 N -0.8171490321 0.0064633400 0.0035249735 N -0.4826460000 1 N1_0 N -0.4498813117 0.0037437384 0.1928724309 N 0.6580224000 2 C4_0 C -0.3710739117 0.3190249687 0.1229540854 C3 -0.0094750000 2 C6_0 C -0.4964098320 0.6433695537 0.0618779789 C3 -0.1201610000 2 H7_0 H -0.6815482198 0.6432205163 0.0712528374 H 0.1201610000 0 O0_0 O -0.5376250418 -0.1078090547 0.2128149413 O1 -0.3770620000 2 O1_0 O -0.3459805046 -0.0699020628 0.2105130000 O1 -0.3770620000 2 C5_0 C -0.3832347551 0.5268359642 0.0796668803 C3 -0.1201610000 2 H4_0 H -0.2854064425 0.2236980829 0.1384494870 H 0.1201610000 0 H6_0 H -0.5076146508 0.8111710638 0.0284590087 H 0.1201610000 0 H5_0 H -0.3069869755 0.5992285808 0.0593599838 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2608 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.2973572264 _cell_length_b 8.3089833938 _cell_length_c 13.3642665957 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.9336595462 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1467531504 0.7973715564 0.1194192986 S2 -0.0456008000 3 C8_0 C -0.1864576631 0.9720743763 0.1128670218 C3 0.4517458000 2 C11_0 C -0.0819816673 0.8981280987 0.1031781672 C3 0.0995224000 2 N0_0 N -0.2446938942 0.9871821167 0.1229906638 N -0.5066723000 2 C9_0 C -0.1498799405 1.1049223649 0.0986609374 C3 -0.4854364000 2 C1_0 C -0.0273355748 0.8048544058 0.1019770076 C4 -0.1639421000 3 C10_0 C -0.0906997251 1.0601441977 0.0931980896 C3 -0.1193350000 2 C2_0 C -0.2878535990 0.8763248522 0.1325610957 C3 0.4659746000 2 H0_0 H -0.2609781763 1.1034247416 0.1239215558 H 0.3325750000 0 C0_0 C -0.1704978049 1.2640998096 0.0959645981 C2 0.5043514000 1 H1_0 H 0.0096319915 0.8862653407 0.0962651093 H 0.0677642000 0 H2_0 H -0.0247439934 0.7206448719 0.0383993330 H 0.0677642000 0 H3_0 H -0.0227982654 0.7330355384 0.1703833820 H 0.0677642000 0 H8_0 H -0.0561747054 1.1469771371 0.0824682151 H 0.1201610000 0 C3_0 C -0.3463005665 0.9288299517 0.1443406587 C3 -0.3694294000 2 C7_0 C -0.2783256893 0.7083756538 0.1310621852 C3 -0.1393062000 2 N2_0 N -0.1887607370 1.3954994393 0.0956450996 N -0.4826460000 1 N1_0 N -0.3619767910 1.0952013218 0.1487132349 N 0.6580224000 2 C4_0 C -0.3913090851 0.8166239091 0.1538657744 C3 -0.0094750000 2 C6_0 C -0.3232365238 0.6002258565 0.1405141780 C3 -0.1201610000 2 H7_0 H -0.2353330610 0.6592912333 0.1208723550 H 0.1201610000 0 O0_0 O -0.3230688973 1.2015967049 0.1418781972 O1 -0.3770620000 2 O1_0 O -0.4134869256 1.1336454025 0.1601305701 O1 -0.3770620000 2 C5_0 C -0.3802458791 0.6534968655 0.1520655468 C3 -0.1201610000 2 H4_0 H -0.4346218821 0.8639206730 0.1633147018 H 0.1201610000 0 H6_0 H -0.3141015221 0.4717282789 0.1385413835 H 0.1201610000 0 H5_0 H -0.4149665135 0.5664826121 0.1602606958 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2609 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.1255844554 _cell_length_b 10.7133185016 _cell_length_c 15.9984084938 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1617946617 0.7065249556 0.6530870706 S2 -0.0456008000 3 C8_0 C -0.0774518406 0.8159842116 0.6258512333 C3 0.4517458000 2 C11_0 C -0.1278942044 0.6039546773 0.5740106895 C3 0.0995224000 2 N0_0 N -0.0620153620 0.9300312211 0.6619392299 N -0.5066723000 2 C9_0 C -0.0248732585 0.7727574547 0.5571795069 C3 -0.4854364000 2 C1_0 C -0.1739884323 0.4794913975 0.5670086448 C4 -0.1639421000 3 C10_0 C -0.0555186052 0.6535926095 0.5278622463 C3 -0.1193350000 2 C2_0 C -0.1085741883 0.9925137024 0.7242618188 C3 0.4659746000 2 H0_0 H -0.0110130028 0.9856679910 0.6342099889 H 0.3325750000 0 C0_0 C 0.0529608445 0.8396781104 0.5256365402 C2 0.5043514000 1 H1_0 H -0.2514141334 0.4872112393 0.5642708413 H 0.0677642000 0 H2_0 H -0.1542323167 0.4186832250 0.6197936503 H 0.0677642000 0 H3_0 H -0.1502174896 0.4336254105 0.5094404823 H 0.0677642000 0 H8_0 H -0.0246819962 0.6079675945 0.4735722626 H 0.1201610000 0 C3_0 C -0.0931176394 1.1234179283 0.7359864940 C3 -0.3694294000 2 C7_0 C -0.1743804124 0.9348036146 0.7784459011 C3 -0.1393062000 2 N2_0 N 0.1194274094 0.8958757131 0.5031007851 N -0.4826460000 1 N1_0 N -0.0277197630 1.1929788314 0.6857445804 N 0.6580224000 2 C4_0 C -0.1436850782 1.1904996860 0.7967817188 C3 -0.0094750000 2 C6_0 C -0.2225646256 1.0021467525 0.8388114208 C3 -0.1201610000 2 H7_0 H -0.1849330938 0.8344228171 0.7748483083 H 0.1201610000 0 O0_0 O -0.0337354391 1.3091890743 0.6841650550 O1 -0.3770620000 2 O1_0 O 0.0347082436 1.1349958748 0.6443775340 O1 -0.3770620000 2 C5_0 C -0.2081404326 1.1312317177 0.8481580416 C3 -0.1201610000 2 H4_0 H -0.1297404723 1.2900483818 0.8016880846 H 0.1201610000 0 H6_0 H -0.2713308955 0.9542011902 0.8808425054 H 0.1201610000 0 H5_0 H -0.2467841512 1.1833880575 0.8956294796 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2610 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 5.6361253484 _cell_length_b 16.3765340033 _cell_length_c 13.9636286705 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.9817234402 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2533157764 0.5416561093 0.7317870732 S2 -0.0456008000 3 C8_0 C -0.2749625638 0.6463505749 0.7427149724 C3 0.4517458000 2 C11_0 C -0.0527841686 0.5490427417 0.6574368607 C3 0.0995224000 2 N0_0 N -0.3998595323 0.6878615625 0.7991749275 N -0.5066723000 2 C9_0 C -0.1349163421 0.6854129510 0.6870594935 C3 -0.4854364000 2 C1_0 C 0.0525914783 0.4736693473 0.6258200579 C4 -0.1639421000 3 C10_0 C -0.0093207248 0.6290085994 0.6397855310 C3 -0.1193350000 2 C2_0 C -0.5306640311 0.6606814443 0.8624000222 C3 0.4659746000 2 H0_0 H -0.3801468195 0.7508123363 0.8028231844 H 0.3325750000 0 C0_0 C -0.1223391440 0.7709681573 0.6789840295 C2 0.5043514000 1 H1_0 H 0.1925263899 0.4896503276 0.5879037217 H 0.0677642000 0 H2_0 H -0.0903834967 0.4364192010 0.5751057241 H 0.0677642000 0 H3_0 H 0.1401449916 0.4349443241 0.6900496893 H 0.0677642000 0 H8_0 H 0.1120268432 0.6473153217 0.5949776654 H 0.1201610000 0 C3_0 C -0.6074221556 0.7164886397 0.9273179825 C3 -0.3694294000 2 C7_0 C -0.5978506845 0.5780932003 0.8676154634 C3 -0.1393062000 2 N2_0 N -0.1141613526 0.8421666896 0.6712761924 N -0.4826460000 1 N1_0 N -0.5525839418 0.8020804840 0.9299859940 N 0.6580224000 2 C4_0 C -0.7382160709 0.6886071518 0.9932818575 C3 -0.0094750000 2 C6_0 C -0.7294679719 0.5521760241 0.9322337019 C3 -0.1201610000 2 H7_0 H -0.5518572983 0.5333090817 0.8182340135 H 0.1201610000 0 O0_0 O -0.6065486001 0.8462177284 0.9937861287 O1 -0.3770620000 2 O1_0 O -0.4500880204 0.8313694441 0.8673449994 O1 -0.3770620000 2 C5_0 C -0.7996165980 0.6072777772 0.9965673197 C3 -0.1201610000 2 H4_0 H -0.7885980501 0.7330337630 1.0420250480 H 0.1201610000 0 H6_0 H -0.7773601772 0.4876786106 0.9316292644 H 0.1201610000 0 H5_0 H -0.8999682350 0.5873782195 1.0487977499 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2611 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.6752518160 _cell_length_b 14.0529423121 _cell_length_c 23.4492665958 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.7971440825 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4154867388 -0.1197965404 0.9014370142 S2 -0.0456008000 3 C8_0 C -0.4319667471 -0.2419014373 0.8979205882 C3 0.4517458000 2 C11_0 C -0.3503960081 -0.1102430867 0.8314044840 C3 0.0995224000 2 N0_0 N -0.4891405733 -0.3008882154 0.9398831410 N -0.5066723000 2 C9_0 C -0.3847316617 -0.2743318424 0.8438291676 C3 -0.4854364000 2 C1_0 C -0.3147135879 -0.0144500638 0.8070540899 C4 -0.1639421000 3 C10_0 C -0.3401934275 -0.1981126370 0.8065283962 C3 -0.1193350000 2 C2_0 C -0.5189895423 -0.2846468574 0.9964224715 C3 0.4659746000 2 H0_0 H -0.5255378316 -0.3692546583 0.9280443774 H 0.3325750000 0 C0_0 C -0.3709061399 -0.3719273594 0.8309394026 C2 0.5043514000 1 H1_0 H -0.2637254373 -0.0213509186 0.7640734872 H 0.0677642000 0 H2_0 H -0.2171635845 0.0242941429 0.8333010597 H 0.0677642000 0 H3_0 H -0.4340726870 0.0290039389 0.8042233192 H 0.0677642000 0 H8_0 H -0.3012759275 -0.2089119446 0.7627755155 H 0.1201610000 0 C3_0 C -0.6031437073 -0.3556411165 1.0298791930 C3 -0.3694294000 2 C7_0 C -0.4691905823 -0.1997197585 1.0247443128 C3 -0.1393062000 2 N2_0 N -0.3553641282 -0.4535997296 0.8221948424 N -0.4826460000 1 N1_0 N -0.6714695649 -0.4417543579 1.0054573008 N 0.6580224000 2 C4_0 C -0.6253806390 -0.3426035530 1.0886718145 C3 -0.0094750000 2 C6_0 C -0.4979615384 -0.1868394345 1.0822353349 C3 -0.1201610000 2 H7_0 H -0.4021501680 -0.1435249114 1.0022642317 H 0.1201610000 0 O0_0 O -0.6436595574 -0.4604994557 0.9535350325 O1 -0.3770620000 2 O1_0 O -0.7580937498 -0.4965679777 1.0351654575 O1 -0.3770620000 2 C5_0 C -0.5743207284 -0.2586116792 1.1148498883 C3 -0.1201610000 2 H4_0 H -0.6818821488 -0.4006627634 1.1126012940 H 0.1201610000 0 H6_0 H -0.4559655151 -0.1201343323 1.1020093452 H 0.1201610000 0 H5_0 H -0.5913595988 -0.2489735107 1.1604291712 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2612 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.9877372947 _cell_length_b 6.9731029958 _cell_length_c 18.2875268270 _cell_angle_alpha 90.0000000000 _cell_angle_beta 62.9221270221 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0032695230 0.6612007985 0.3446906984 S2 -0.0456008000 3 C8_0 C -1.0244002736 0.7103693344 0.4423064111 C3 0.4517458000 2 C11_0 C -1.1756079739 0.6101847419 0.3789441521 C3 0.0995224000 2 N0_0 N -0.9271389593 0.7651227828 0.4654766367 N -0.5066723000 2 C9_0 C -1.1623281234 0.6871140761 0.4994936388 C3 -0.4854364000 2 C1_0 C -1.2256910481 0.5454800535 0.3198450816 C4 -0.1639421000 3 C10_0 C -1.2464338753 0.6312394858 0.4623024672 C3 -0.1193350000 2 C2_0 C -0.7888251839 0.7914991876 0.4221501210 C3 0.4659746000 2 H0_0 H -0.9602188577 0.7871121948 0.5278370483 H 0.3325750000 0 C0_0 C -1.2074004833 0.7112403904 0.5842766286 C2 0.5043514000 1 H1_0 H -1.1961763810 0.3955936420 0.3018116087 H 0.0677642000 0 H2_0 H -1.1862421670 0.6328616860 0.2637833526 H 0.0677642000 0 H3_0 H -1.3377031458 0.5531311895 0.3490130458 H 0.0677642000 0 H8_0 H -1.3559973778 0.6072345866 0.4971086984 H 0.1201610000 0 C3_0 C -0.7105322269 0.8420201901 0.4642441880 C3 -0.3694294000 2 C7_0 C -0.7161554615 0.7705358458 0.3360395423 C3 -0.1393062000 2 N2_0 N -1.2398735214 0.7293895748 0.6544208420 N -0.4826460000 1 N1_0 N -0.7700472725 0.8591080103 0.5520625681 N 0.6580224000 2 C4_0 C -0.5692533356 0.8757398401 0.4201845391 C3 -0.0094750000 2 C6_0 C -0.5771474124 0.8040116078 0.2940214595 C3 -0.1201610000 2 H7_0 H -0.7699833554 0.7269839551 0.3015448023 H 0.1201610000 0 O0_0 O -0.8983808220 0.8432464602 0.5945099577 O1 -0.3770620000 2 O1_0 O -0.6944699388 0.8878172428 0.5851417352 O1 -0.3770620000 2 C5_0 C -0.5023706958 0.8592934873 0.3356917733 C3 -0.1201610000 2 H4_0 H -0.5136401176 0.9159458104 0.4540456102 H 0.1201610000 0 H6_0 H -0.5246891593 0.7862623395 0.2275506683 H 0.1201610000 0 H5_0 H -0.3930958751 0.8860009516 0.3017275251 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2613 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.0379223482 _cell_length_b 7.3088083603 _cell_length_c 20.3326774999 _cell_angle_alpha 80.5021179097 _cell_angle_beta 87.4722489238 _cell_angle_gamma 87.6202615303 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7364361297 0.1459851268 0.1827960170 S2 -0.0456008000 3 C8_0 C 0.5658147933 -0.0694298843 0.2055625913 C3 0.4517458000 2 C11_0 C 0.7630242953 0.1274678577 0.0988471490 C3 0.0995224000 2 N0_0 N 0.4633316144 -0.1219908277 0.2712885840 N -0.5066723000 2 C9_0 C 0.5364201353 -0.1547721609 0.1495021526 C3 -0.4854364000 2 C1_0 C 0.8820137079 0.2837673843 0.0477773750 C4 -0.1639421000 3 C10_0 C 0.6538918744 -0.0409271547 0.0894588515 C3 -0.1193350000 2 C2_0 C 0.4890794185 -0.2934473089 0.3108464415 C3 0.4659746000 2 H0_0 H 0.3519901760 -0.0240661500 0.2970810440 H 0.3325750000 0 C0_0 C 0.3765179399 -0.3223291553 0.1490309074 C2 0.5043514000 1 H1_0 H 1.1381454345 0.3172866157 0.0557756474 H 0.0677642000 0 H2_0 H 0.7297382166 0.4110260235 0.0499923614 H 0.0677642000 0 H3_0 H 0.8689316776 0.2483544565 -0.0024084647 H 0.0677642000 0 H8_0 H 0.6500099839 -0.0837507555 0.0407525634 H 0.1201610000 0 C3_0 C 0.3329551110 -0.3250662953 0.3760749446 C3 -0.3694294000 2 C7_0 C 0.6749788084 -0.4429571542 0.2902524379 C3 -0.1393062000 2 N2_0 N 0.2374726481 -0.4583826458 0.1465186699 N -0.4826460000 1 N1_0 N 0.1347433691 -0.1837629660 0.4023630991 N 0.6580224000 2 C4_0 C 0.3631854168 -0.4990845247 0.4170595658 C3 -0.0094750000 2 C6_0 C 0.7035737653 -0.6127615477 0.3317390555 C3 -0.1201610000 2 H7_0 H 0.8049137643 -0.4227879457 0.2417026955 H 0.1201610000 0 O0_0 O -0.0181434571 -0.2231101570 0.4568768257 O1 -0.3770620000 2 O1_0 O 0.1171058923 -0.0210705316 0.3689039535 O1 -0.3770620000 2 C5_0 C 0.5471360974 -0.6430113100 0.3954573111 C3 -0.1201610000 2 H4_0 H 0.2377090277 -0.5179810560 0.4659527925 H 0.1201610000 0 H6_0 H 0.8564359416 -0.7239025907 0.3151046395 H 0.1201610000 0 H5_0 H 0.5726139359 -0.7771170451 0.4276179527 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2614 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.9818787427 _cell_length_b 8.7739432049 _cell_length_c 8.5719366532 _cell_angle_alpha 84.4195138799 _cell_angle_beta 90.2184514597 _cell_angle_gamma 85.5846164742 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2615422402 0.4280361065 0.6364120362 S2 -0.0456008000 3 C8_0 C 0.2034725670 0.4071240272 0.4451760264 C3 0.4517458000 2 C11_0 C 0.1791484982 0.2580181920 0.7094368956 C3 0.0995224000 2 N0_0 N 0.2360429275 0.5032844628 0.3144171863 N -0.5066723000 2 C9_0 C 0.1215341057 0.2718424766 0.4402247337 C3 -0.4854364000 2 C1_0 C 0.1757733379 0.2099434224 0.8805805576 C4 -0.1639421000 3 C10_0 C 0.1111458377 0.1881964834 0.5911454417 C3 -0.1193350000 2 C2_0 C 0.2881503083 0.6492360386 0.2993478266 C3 0.4659746000 2 H0_0 H 0.2214516265 0.4624041756 0.2064551900 H 0.3325750000 0 C0_0 C 0.0449039599 0.2261952986 0.3057912282 C2 0.5043514000 1 H1_0 H 0.0837902483 0.2830456595 0.9401777350 H 0.0677642000 0 H2_0 H 0.2976611798 0.2163646784 0.9383196396 H 0.0677642000 0 H3_0 H 0.1386735251 0.0917595377 0.8991021905 H 0.0677642000 0 H8_0 H 0.0503338323 0.0814995000 0.6119740509 H 0.1201610000 0 C3_0 C 0.3292796633 0.7213954830 0.1486467035 C3 -0.3694294000 2 C7_0 C 0.3044492435 0.7366148867 0.4280150592 C3 -0.1393062000 2 N2_0 N -0.0256595080 0.1842878370 0.1996429436 N -0.4826460000 1 N1_0 N 0.3323925672 0.6427733104 0.0090114409 N 0.6580224000 2 C4_0 C 0.3745317277 0.8733696997 0.1311462992 C3 -0.0094750000 2 C6_0 C 0.3519034489 0.8855615076 0.4082740615 C3 -0.1201610000 2 H7_0 H 0.2752348427 0.6887114394 0.5456197514 H 0.1201610000 0 O0_0 O 0.2647875976 0.5167661821 0.0114119922 O1 -0.3770620000 2 O1_0 O 0.4031501294 0.6988140607 -0.1098796296 O1 -0.3770620000 2 C5_0 C 0.3859396442 0.9565988943 0.2589972102 C3 -0.1201610000 2 H4_0 H 0.3980071457 0.9226528889 0.0127785396 H 0.1201610000 0 H6_0 H 0.3586783423 0.9487122404 0.5112507631 H 0.1201610000 0 H5_0 H 0.4199440342 1.0749982847 0.2433132039 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2615 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.7344347522 _cell_length_b 8.3019761233 _cell_length_c 7.4393001429 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.4839276007 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3838931140 0.3629789558 0.9759957685 S2 -0.0456008000 3 C8_0 C -0.4238267756 0.1869636015 0.9014616699 C3 0.4517458000 2 C11_0 C -0.3176416587 0.2610888731 1.0989184205 C3 0.0995224000 2 N0_0 N -0.4832544246 0.1717108869 0.7919684665 N -0.5066723000 2 C9_0 C -0.3860199167 0.0531325632 0.9700533071 C3 -0.4854364000 2 C1_0 C -0.2644710436 0.3534983439 1.2132863322 C4 -0.1639421000 3 C10_0 C -0.3257396350 0.0979917944 1.0811160019 C3 -0.1193350000 2 C2_0 C -0.5278907156 0.2821192822 0.7114995330 C3 0.4659746000 2 H0_0 H -0.4987744855 0.0552367055 0.7572064607 H 0.3325750000 0 C0_0 C -0.4077642499 -0.1060447517 0.9338423018 C2 0.5043514000 1 H1_0 H -0.2827889992 0.4172582687 1.3243210879 H 0.0677642000 0 H2_0 H -0.2419453292 0.4437727096 1.1350549508 H 0.0677642000 0 H3_0 H -0.2255655321 0.2715684165 1.2749105951 H 0.0677642000 0 H8_0 H -0.2907023515 0.0107349699 1.1487438820 H 0.1201610000 0 C3_0 C -0.5871306458 0.2282920249 0.5995726790 C3 -0.3694294000 2 C7_0 C -0.5192629706 0.4502086149 0.7317993479 C3 -0.1393062000 2 N2_0 N -0.4278178729 -0.2367774426 0.9026513458 N -0.4826460000 1 N1_0 N -0.5999503798 0.0621719104 0.5567305511 N 0.6580224000 2 C4_0 C -0.6352547304 0.3393311341 0.5232006385 C3 -0.0094750000 2 C6_0 C -0.5668980555 0.5571960450 0.6539455617 C3 -0.1201610000 2 H7_0 H -0.4750219067 0.5003974091 0.8106998915 H 0.1201610000 0 O0_0 O -0.6505374952 0.0231030196 0.4508663372 O1 -0.3770620000 2 O1_0 O -0.5589686333 -0.0436831950 0.6262229768 O1 -0.3770620000 2 C5_0 C -0.6258939256 0.5024216135 0.5516022506 C3 -0.1201610000 2 H4_0 H -0.6792255106 0.2917204898 0.4402388094 H 0.1201610000 0 H6_0 H -0.5581614527 0.6859560156 0.6724611327 H 0.1201610000 0 H5_0 H -0.6629995402 0.5883495688 0.4915631202 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2616 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 19.6721927561 _cell_length_b 8.9739932825 _cell_length_c 14.2805878216 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.6892235043 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7242743278 1.5509232542 -0.1334659414 S2 -0.0456008000 3 C8_0 C 0.7105827647 1.3634289794 -0.1597985939 C3 0.4517458000 2 C11_0 C 0.6406104790 1.5999089726 -0.1974750718 C3 0.0995224000 2 N0_0 N 0.7561963334 1.2483162086 -0.1288941577 N -0.5066723000 2 C9_0 C 0.6432623181 1.3413409612 -0.2182454245 C3 -0.4854364000 2 C1_0 C 0.6166177105 1.7574713626 -0.2003283341 C4 -0.1639421000 3 C10_0 C 0.6045648872 1.4768151884 -0.2386450710 C3 -0.1193350000 2 C2_0 C 0.8227014764 1.2444520214 -0.0714249190 C3 0.4659746000 2 H0_0 H 0.7378051600 1.1416529594 -0.1483186919 H 0.3325750000 0 C0_0 C 0.6168889837 1.2009446005 -0.2533845402 C2 0.5043514000 1 H1_0 H 0.5652369637 1.7688980422 -0.2505041973 H 0.0677642000 0 H2_0 H 0.6525180855 1.8341406146 -0.2240282792 H 0.0677642000 0 H3_0 H 0.6122922163 1.7954450319 -0.1286938529 H 0.0677642000 0 H8_0 H 0.5513034012 1.4815851020 -0.2827666159 H 0.1201610000 0 C3_0 C 0.8570397904 1.1040581987 -0.0457378398 C3 -0.3694294000 2 C7_0 C 0.8608737805 1.3738366389 -0.0348213646 C3 -0.1393062000 2 N2_0 N 0.5939417499 1.0857108306 -0.2841085238 N -0.4826460000 1 N1_0 N 0.8243487439 0.9632753694 -0.0759661740 N 0.6580224000 2 C4_0 C 0.9256417002 1.0982739957 0.0116141928 C3 -0.0094750000 2 C6_0 C 0.9283419579 1.3651279915 0.0219738973 C3 -0.1201610000 2 H7_0 H 0.8380787059 1.4834820147 -0.0528277382 H 0.1201610000 0 O0_0 O 0.8571656831 0.8457229173 -0.0504812738 O1 -0.3770620000 2 O1_0 O 0.7623541031 0.9612913229 -0.1277953908 O1 -0.3770620000 2 C5_0 C 0.9616888269 1.2271193524 0.0448453289 C3 -0.1201610000 2 H4_0 H 0.9486242998 0.9886477527 0.0290703101 H 0.1201610000 0 H6_0 H 0.9559446571 1.4673249063 0.0493368248 H 0.1201610000 0 H5_0 H 1.0151404855 1.2227652974 0.0882226625 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2617 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.9827039175 _cell_length_b 15.1775453414 _cell_length_c 22.8400544744 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8855609780 0.1382917945 0.5908880747 S2 -0.0456008000 3 C8_0 C 0.8926167950 0.2461643661 0.6146066462 C3 0.4517458000 2 C11_0 C 0.8817800624 0.1683882556 0.5174691552 C3 0.0995224000 2 N0_0 N 0.9019180170 0.2748902424 0.6714265672 N -0.5066723000 2 C9_0 C 0.8924074123 0.3037277384 0.5664082340 C3 -0.4854364000 2 C1_0 C 0.8762989361 0.0990500760 0.4712096753 C4 -0.1639421000 3 C10_0 C 0.8860811330 0.2581132529 0.5117189402 C3 -0.1193350000 2 C2_0 C 0.8868394627 0.2310979079 0.7237329843 C3 0.4659746000 2 H0_0 H 0.9235914929 0.3418421215 0.6779399019 H 0.3325750000 0 C0_0 C 0.9015814594 0.3960502161 0.5722643526 C2 0.5043514000 1 H1_0 H 0.7734776751 0.0467826368 0.4820046056 H 0.0677642000 0 H2_0 H 1.0174197551 0.0684660893 0.4646365373 H 0.0677642000 0 H3_0 H 0.8331927562 0.1277055919 0.4291908801 H 0.0677642000 0 H8_0 H 0.8842085415 0.2920988828 0.4697959351 H 0.1201610000 0 C3_0 C 0.9183616425 0.2772999447 0.7777497390 C3 -0.3694294000 2 C7_0 C 0.8396582674 0.1408147235 0.7281697944 C3 -0.1393062000 2 N2_0 N 0.9133555152 0.4727416986 0.5771001958 N -0.4826460000 1 N1_0 N 0.9622649608 0.3695104664 0.7799783953 N 0.6580224000 2 C4_0 C 0.9105133531 0.2326850037 0.8316846109 C3 -0.0094750000 2 C6_0 C 0.8273560832 0.0990139998 0.7818224641 C3 -0.1201610000 2 H7_0 H 0.8082874560 0.1026813058 0.6890427436 H 0.1201610000 0 O0_0 O 0.9633221119 0.4136223652 0.7326548600 O1 -0.3770620000 2 O1_0 O 0.9978045808 0.4050415744 0.8279084296 O1 -0.3770620000 2 C5_0 C 0.8664858672 0.1441379146 0.8341872733 C3 -0.1201610000 2 H4_0 H 0.9420712452 0.2706682231 0.8708579804 H 0.1201610000 0 H6_0 H 0.7886113913 0.0296459517 0.7828276613 H 0.1201610000 0 H5_0 H 0.8642930193 0.1091215556 0.8757976873 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2618 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.7018350303 _cell_length_b 7.1768157239 _cell_length_c 18.7988496683 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.7645476750 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2420986172 0.8222265990 -0.7001221169 S2 -0.0456008000 3 C8_0 C 0.2522244714 0.9132840429 -0.6179090604 C3 0.4517458000 2 C11_0 C 0.2863723108 0.8745480828 -0.7369180132 C3 0.0995224000 2 N0_0 N 0.2293912802 0.9210351420 -0.5579003681 N -0.5066723000 2 C9_0 C 0.2890390317 0.9825843755 -0.6195332082 C3 -0.4854364000 2 C1_0 C 0.2965306647 0.8236746959 -0.8121488055 C4 -0.1639421000 3 C10_0 C 0.3077713823 0.9592338139 -0.6875409337 C3 -0.1193350000 2 C2_0 C 0.1929053461 0.8691890706 -0.5436187237 C3 0.4659746000 2 H0_0 H 0.2409330931 0.9790220622 -0.5130778844 H 0.3325750000 0 C0_0 C 0.3044973677 1.0641519174 -0.5590554948 C2 0.5043514000 1 H1_0 H 0.3224373339 0.8949801938 -0.8299106883 H 0.0677642000 0 H2_0 H 0.2745899513 0.8624355748 -0.8487378974 H 0.0677642000 0 H3_0 H 0.3013777152 0.6728782693 -0.8176123076 H 0.0677642000 0 H8_0 H 0.3364440558 1.0040700360 -0.6991414172 H 0.1201610000 0 C3_0 C 0.1760258416 0.9012679349 -0.4741392809 C3 -0.3694294000 2 C7_0 C 0.1701239318 0.7847434746 -0.5943178336 C3 -0.1393062000 2 N2_0 N 0.3163556655 1.1308019831 -0.5076353471 N -0.4826460000 1 N1_0 N 0.1959222325 0.9867754282 -0.4176964423 N 0.6580224000 2 C4_0 C 0.1386909723 0.8493734459 -0.4583446092 C3 -0.0094750000 2 C6_0 C 0.1333899430 0.7341704321 -0.5773629790 C3 -0.1201610000 2 H7_0 H 0.1817431842 0.7566319852 -0.6475716876 H 0.1201610000 0 O0_0 O 0.1790514969 1.0233354507 -0.3601772073 O1 -0.3770620000 2 O1_0 O 0.2305632109 1.0234464595 -0.4274363865 O1 -0.3770620000 2 C5_0 C 0.1173894925 0.7658078883 -0.5091316393 C3 -0.1201610000 2 H4_0 H 0.1268720534 0.8767786823 -0.4052294389 H 0.1201610000 0 H6_0 H 0.1164905089 0.6691252139 -0.6176565987 H 0.1201610000 0 H5_0 H 0.0884708092 0.7272026306 -0.4964560008 H 0.1201610000 0 H2_1 H 0.1362511675 0.9661575859 -0.7262704701 H 0.0677642000 0 C1_1 C 0.1156843222 1.0677004897 -0.7446365119 C4 -0.1639421000 3 C11_1 C 0.0851861022 1.1046076283 -0.6900867201 C3 0.0995224000 2 H1_1 H 0.1313689951 1.1943455216 -0.7597757383 H 0.0677642000 0 H3_1 H 0.1033758750 1.0124542719 -0.7928036808 H 0.0677642000 0 S0_1 S 0.0949884493 1.1951862236 -0.6069579411 S2 -0.0456008000 3 C10_1 C 0.0475584448 1.0748002860 -0.6952646376 C3 -0.1193350000 2 C8_1 C 0.0485123467 1.1907833366 -0.5781161433 C3 0.4517458000 2 C9_1 C 0.0261625308 1.1239571759 -0.6323906553 C3 -0.4854364000 2 H8_1 H 0.0355562663 1.0183882972 -0.7429266001 H 0.1201610000 0 N0_1 N 0.0333499025 1.2492783104 -0.5139776393 N -0.5066723000 2 C0_1 C -0.0132050766 1.1182160674 -0.6241689095 C2 0.5043514000 1 C2_1 C 0.0490626610 1.2999623330 -0.4518806857 C3 0.4659746000 2 H0_1 H 0.0042883377 1.2545875559 -0.5090024244 H 0.3325750000 0 N2_1 N -0.0459311982 1.1181877622 -0.6159545976 N -0.4826460000 1 C3_1 C 0.0256099429 1.3589156963 -0.3923406496 C3 -0.3694294000 2 C7_1 C 0.0879718645 1.2927026554 -0.4416698256 C3 -0.1393062000 2 N1_1 N -0.0144484201 1.3649075546 -0.3946042953 N 0.6580224000 2 C4_1 C 0.0413032378 1.4084893935 -0.3276357346 C3 -0.0094750000 2 C6_1 C 0.1025706257 1.3367073655 -0.3767612461 C3 -0.1201610000 2 H7_1 H 0.1071586146 1.2465135249 -0.4844028381 H 0.1201610000 0 O0_1 O -0.0300865837 1.3149692138 -0.4511345174 O1 -0.3770620000 2 O1_1 O -0.0334236037 1.4179141230 -0.3415155205 O1 -0.3770620000 2 C5_1 C 0.0794467022 1.3968271135 -0.3192268096 C3 -0.1201610000 2 H4_1 H 0.0227995947 1.4542668162 -0.2839705547 H 0.1201610000 0 H6_1 H 0.1326113210 1.3200955771 -0.3711815559 H 0.1201610000 0 H5_1 H 0.0908457415 1.4326829039 -0.2680807232 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2619 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.3431849491 _cell_length_b 10.7353117061 _cell_length_c 16.1271724502 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6569611741 0.0108013629 0.4450841584 S2 -0.0456008000 3 C8_0 C -0.7741451992 0.0452842316 0.4373006964 C3 0.4517458000 2 C11_0 C -0.6611779085 -0.0987766334 0.3659270589 C3 0.0995224000 2 N0_0 N -0.8238956071 0.1252300411 0.4867111033 N -0.5066723000 2 C9_0 C -0.8149010761 -0.0272350543 0.3745172245 C3 -0.4854364000 2 C1_0 C -0.5730941027 -0.1592562000 0.3377286777 C4 -0.1639421000 3 C10_0 C -0.7499737870 -0.1099139945 0.3356259451 C3 -0.1193350000 2 C2_0 C -0.7949568580 0.2114372030 0.5439751975 C3 0.4659746000 2 H0_0 H -0.8958379418 0.1214732348 0.4828343214 H 0.3325750000 0 C0_0 C -0.9087801317 -0.0124697162 0.3512117702 C2 0.5043514000 1 H1_0 H -0.5318876502 -0.0953618635 0.2989627313 H 0.0677642000 0 H2_0 H -0.5888781348 -0.2415207164 0.3000860646 H 0.0677642000 0 H3_0 H -0.5295914746 -0.1894222041 0.3900319625 H 0.0677642000 0 H8_0 H -0.7692975082 -0.1739043786 0.2861591864 H 0.1201610000 0 C3_0 C -0.8608575869 0.2718447004 0.5973484441 C3 -0.3694294000 2 C7_0 C -0.7006435105 0.2466204027 0.5530546568 C3 -0.1393062000 2 N2_0 N -0.9861715789 0.0050895804 0.3310420274 N -0.4826460000 1 N1_0 N -0.9595262693 0.2531168838 0.5901215584 N 0.6580224000 2 C4_0 C -0.8313309297 0.3573494104 0.6579442916 C3 -0.0094750000 2 C6_0 C -0.6729726136 0.3317451284 0.6126047375 C3 -0.1201610000 2 H7_0 H -0.6485549714 0.2117474117 0.5099064322 H 0.1201610000 0 O0_0 O -0.9906947858 0.1936991828 0.5279172970 O1 -0.3770620000 2 O1_0 O -1.0125486545 0.2967477802 0.6436629026 O1 -0.3770620000 2 C5_0 C -0.7380013764 0.3866071922 0.6665434481 C3 -0.1201610000 2 H4_0 H -0.8847553291 0.4006789322 0.6962158789 H 0.1201610000 0 H6_0 H -0.5999444194 0.3588551630 0.6168122094 H 0.1201610000 0 H5_0 H -0.7151642383 0.4533743872 0.7131524105 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2620 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.9899722016 _cell_length_b 36.3417106290 _cell_length_c 8.7207073836 _cell_angle_alpha 90.0000000000 _cell_angle_beta 72.0228140514 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2514924209 0.9261324206 0.6628389901 S2 -0.0456008000 3 C8_0 C -1.5010382266 0.9016499540 0.8294977373 C3 0.4517458000 2 C11_0 C -1.1830017475 0.9624673857 0.7800249039 C3 0.0995224000 2 N0_0 N -1.6602979627 0.8684299895 0.8302236286 N -0.5066723000 2 C9_0 C -1.5233754804 0.9212039516 0.9713974427 C3 -0.4854364000 2 C1_0 C -0.9835619446 0.9959212056 0.7038688249 C4 -0.1639421000 3 C10_0 C -1.3405047795 0.9554843817 0.9401036182 C3 -0.1193350000 2 C2_0 C -1.6867321812 0.8457179308 0.7081249988 C3 0.4659746000 2 H0_0 H -1.8055107334 0.8579507855 0.9420973016 H 0.3325750000 0 C0_0 C -1.7261250010 0.9092598541 1.1258575863 C2 0.5043514000 1 H1_0 H -0.9305085975 1.0132696237 0.7965415145 H 0.0677642000 0 H2_0 H -1.1320173048 1.0129285584 0.6428603903 H 0.0677642000 0 H3_0 H -0.7295309121 0.9889739462 0.6148193534 H 0.0677642000 0 H8_0 H -1.3312682588 0.9744629620 1.0350328211 H 0.1201610000 0 C3_0 C -1.8971428779 0.8129613272 0.7470736926 C3 -0.3694294000 2 C7_0 C -1.5154617666 0.8526664052 0.5438044631 C3 -0.1393062000 2 N2_0 N -1.9037031484 0.8999819318 1.2537960707 N -0.4826460000 1 N1_0 N -2.0976742210 0.8035522627 0.9098313677 N 0.6580224000 2 C4_0 C -1.9236728832 0.7888804665 0.6252808478 C3 -0.0094750000 2 C6_0 C -1.5463576130 0.8286441615 0.4253768948 C3 -0.1201610000 2 H7_0 H -1.3478077828 0.8766615203 0.5049598964 H 0.1201610000 0 O0_0 O -2.0722620990 0.8235129120 1.0252098264 O1 -0.3770620000 2 O1_0 O -2.2951455359 0.7762112490 0.9350964286 O1 -0.3770620000 2 C5_0 C -1.7496538961 0.7965607823 0.4652892962 C3 -0.1201610000 2 H4_0 H -2.0867534418 0.7644274943 0.6600069502 H 0.1201610000 0 H6_0 H -1.4070317906 0.8348861074 0.2996871804 H 0.1201610000 0 H5_0 H -1.7715923173 0.7778588354 0.3714428663 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2621 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I b a 2' _symmetry_Int_Tables_number 45 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,-y+1/2,z+1/2 7 x,-y,z+1/2 8 -x,y,z+1/2 _cell_length_a 13.2941936972 _cell_length_b 8.4050564323 _cell_length_c 22.5062120246 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1113868142 -0.1804182852 -0.1534219124 S2 -0.0456008000 3 C8_0 C -0.1214890370 -0.3493860644 -0.1966093995 C3 0.4517458000 2 C11_0 C -0.1189424370 -0.2868764009 -0.0874032317 C3 0.0995224000 2 N0_0 N -0.1195754622 -0.3586302951 -0.2573580653 N -0.5066723000 2 C9_0 C -0.1293760023 -0.4842950480 -0.1600566204 C3 -0.4854364000 2 C1_0 C -0.1156021732 -0.2015459351 -0.0293232434 C4 -0.1639421000 3 C10_0 C -0.1279856872 -0.4464188861 -0.0981800060 C3 -0.1193350000 2 C2_0 C -0.1244591840 -0.2430691313 -0.3002181272 C3 0.4659746000 2 H0_0 H -0.1181347019 -0.4714056190 -0.2759340157 H 0.3325750000 0 C0_0 C -0.1356875678 -0.6387601574 -0.1837991054 C2 0.5043514000 1 H1_0 H -0.0464249688 -0.1306365162 -0.0244668309 H 0.0677642000 0 H2_0 H -0.1178959350 -0.2883795551 0.0070898031 H 0.0677642000 0 H3_0 H -0.1796506410 -0.1194666076 -0.0243237722 H 0.0677642000 0 H8_0 H -0.1321722521 -0.5352441528 -0.0630936230 H 0.1201610000 0 C3_0 C -0.1247773616 -0.2848587917 -0.3620840613 C3 -0.3694294000 2 C7_0 C -0.1301870073 -0.0794767283 -0.2865745877 C3 -0.1393062000 2 N2_0 N -0.1397760835 -0.7655634946 -0.2052603600 N -0.4826460000 1 N1_0 N -0.1202620358 -0.4462246178 -0.3825747014 N 0.6580224000 2 C4_0 C -0.1302297933 -0.1662857793 -0.4061103789 C3 -0.0094750000 2 C6_0 C -0.1346440689 0.0350275815 -0.3305624932 C3 -0.1201610000 2 H7_0 H -0.1312429050 -0.0380293289 -0.2408629315 H 0.1201610000 0 O0_0 O -0.1234456196 -0.4740481734 -0.4369902995 O1 -0.3770620000 2 O1_0 O -0.1133404813 -0.5581348255 -0.3449504152 O1 -0.3770620000 2 C5_0 C -0.1345284150 -0.0074893509 -0.3908045175 C3 -0.1201610000 2 H4_0 H -0.1306318647 -0.2049402057 -0.4522105609 H 0.1201610000 0 H6_0 H -0.1380076349 0.1597388912 -0.3176329654 H 0.1201610000 0 H5_0 H -0.1382939922 0.0841612279 -0.4247560109 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2622 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 6_1 2 2' _symmetry_Int_Tables_number 178 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 -x,-y,z+1/2 5 y,-x+y,z+5/6 6 x-y,x,z+1/6 7 y,x,-z+1/3 8 x-y,-y,-z 9 -x,-x+y,-z+2/3 10 -y,-x,-z+5/6 11 -x+y,y,-z+1/2 12 x,x-y,-z+1/6 _cell_length_a 8.7306585417 _cell_length_b 8.7306585417 _cell_length_c 55.5624420950 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1164491810 0.1490240886 -0.8170207050 S2 -0.0456008000 3 C8_0 C -0.3373888058 -0.0063818801 -0.8130662592 C3 0.4517458000 2 C11_0 C -0.1011376080 0.2450261408 -0.7890673452 C3 0.0995224000 2 N0_0 N -0.4406836714 -0.1446948602 -0.8281338447 N -0.5066723000 2 C9_0 C -0.3972145566 0.0200339774 -0.7908486294 C3 -0.4854364000 2 C1_0 C 0.0691474109 0.3979547071 -0.7807919588 C4 -0.1639421000 3 C10_0 C -0.2603588489 0.1621530195 -0.7774117259 C3 -0.1193350000 2 C2_0 C -0.4029212301 -0.1945543892 -0.8497294920 C3 0.4659746000 2 H0_0 H -0.5638704546 -0.2385775332 -0.8218104649 H 0.3325750000 0 C0_0 C -0.5722730592 -0.0826960271 -0.7825745264 C2 0.5043514000 1 H1_0 H 0.1826237059 0.3857530857 -0.7866160971 H 0.0677642000 0 H2_0 H 0.0700218169 0.4056982236 -0.7610779437 H 0.0677642000 0 H3_0 H 0.0896946133 0.5244942226 -0.7877944157 H 0.0677642000 0 H8_0 H -0.2802117444 0.1996698422 -0.7595097376 H 0.1201610000 0 C3_0 C -0.5197111664 -0.3655244863 -0.8598139010 C3 -0.3694294000 2 C7_0 C -0.2491534127 -0.0835799375 -0.8631168515 C3 -0.1393062000 2 N2_0 N -0.7175464357 -0.1651735483 -0.7754286453 N -0.4826460000 1 N1_0 N -0.6832897834 -0.4908939961 -0.8486607931 N 0.6580224000 2 C4_0 C -0.4770874224 -0.4191259742 -0.8814441702 C3 -0.0094750000 2 C6_0 C -0.2102802649 -0.1395789079 -0.8843429272 C3 -0.1201610000 2 H7_0 H -0.1602703883 0.0511488994 -0.8572097347 H 0.1201610000 0 O0_0 O -0.7312780945 -0.4471021225 -0.8295470059 O1 -0.3770620000 2 O1_0 O -0.7750690563 -0.6396178795 -0.8578985409 O1 -0.3770620000 2 C5_0 C -0.3227964196 -0.3092524468 -0.8936991753 C3 -0.1201610000 2 H4_0 H -0.5707596529 -0.5504496435 -0.8880775493 H 0.1201610000 0 H6_0 H -0.0895786124 -0.0478788210 -0.8938717227 H 0.1201610000 0 H5_0 H -0.2898509894 -0.3529273860 -0.9102946482 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2623 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 8.5717971281 _cell_length_b 8.5291858745 _cell_length_c 8.7097096939 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.4522501466 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8018359707 0.5318200529 0.6674918030 S2 -0.0456008000 3 C8_0 C -0.8043951546 0.7247158456 0.7287602633 C3 0.4517458000 2 C11_0 C -0.6285703917 0.4880053429 0.7265405425 C3 0.0995224000 2 N0_0 N -0.9076497831 0.8410689164 0.7093003164 N -0.5066723000 2 C9_0 C -0.6759148798 0.7515267200 0.7971427257 C3 -0.4854364000 2 C1_0 C -0.5607045792 0.3262995901 0.7104811306 C4 -0.1639421000 3 C10_0 C -0.5766643130 0.6164451143 0.7928211993 C3 -0.1193350000 2 C2_0 C -1.0345580910 0.8396610840 0.6415379208 C3 0.4659746000 2 H0_0 H -0.8771261864 0.9547498767 0.7318156078 H 0.3325750000 0 C0_0 C -0.6510816128 0.8952284333 0.8657141473 C2 0.5043514000 1 H1_0 H -0.5776324484 0.2650593535 0.6054313736 H 0.0677642000 0 H2_0 H -0.6188447679 0.2529453915 0.8137833401 H 0.0677642000 0 H3_0 H -0.4303893473 0.3305107182 0.7015673392 H 0.0677642000 0 H8_0 H -0.4701502969 0.6158962745 0.8381518923 H 0.1201610000 0 C3_0 C -1.1066020526 0.9840565345 0.6098892227 C3 -0.3694294000 2 C7_0 C -1.1006293343 0.6995026550 0.5987249552 C3 -0.1393062000 2 N2_0 N -0.6334732940 1.0127892919 0.9286349441 N -0.4826460000 1 N1_0 N -1.0490153101 1.1351935703 0.6428331642 N 0.6580224000 2 C4_0 C -1.2380016830 0.9828345206 0.5418885948 C3 -0.0094750000 2 C6_0 C -1.2280318527 0.7019882673 0.5292376353 C3 -0.1201610000 2 H7_0 H -1.0529528417 0.5862830988 0.6216758330 H 0.1201610000 0 O0_0 O -0.9359416400 1.1431533724 0.7107329517 O1 -0.3770620000 2 O1_0 O -1.1110583953 1.2559853183 0.6035925059 O1 -0.3770620000 2 C5_0 C -1.2991783258 0.8438031454 0.5013881249 C3 -0.1201610000 2 H4_0 H -1.2897152092 1.0949857347 0.5221750534 H 0.1201610000 0 H6_0 H -1.2741217310 0.5908803422 0.4976060221 H 0.1201610000 0 H5_0 H -1.4024581316 0.8459710526 0.4510768266 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2624 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 22.6777591002 _cell_length_b 6.9633163563 _cell_length_c 15.7623961688 _cell_angle_alpha 90.0000000000 _cell_angle_beta 101.2153806994 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0450464520 0.7319962697 0.0404492547 S2 -0.0456008000 3 C8_0 C -0.0846612948 0.9330218856 0.0618318476 C3 0.4517458000 2 C11_0 C 0.0203235239 0.8041157087 0.1099176901 C3 0.0995224000 2 N0_0 N -0.1448354296 0.9661441544 0.0317843109 N -0.5066723000 2 C9_0 C -0.0478555507 1.0499916332 0.1223882953 C3 -0.4854364000 2 C1_0 C 0.0759201102 0.6845725216 0.1231986934 C4 -0.1639421000 3 C10_0 C 0.0115203408 0.9744937544 0.1485937055 C3 -0.1193350000 2 C2_0 C -0.1808896067 0.9172090140 -0.0454918861 C3 0.4659746000 2 H0_0 H -0.1682143055 1.0424356543 0.0708234971 H 0.3325750000 0 C0_0 C -0.0679249418 1.2188030413 0.1572673663 C2 0.5043514000 1 H1_0 H 0.0705528561 0.5518565930 0.1588241894 H 0.0677642000 0 H2_0 H 0.1129412287 0.7662945189 0.1621169019 H 0.0677642000 0 H3_0 H 0.0896394080 0.6455675666 0.0624217131 H 0.0677642000 0 H8_0 H 0.0463415580 1.0463549715 0.1947415960 H 0.1201610000 0 C3_0 C -0.2444461948 0.9483703537 -0.0598568777 C3 -0.3694294000 2 C7_0 C -0.1578751789 0.8362242120 -0.1144681523 C3 -0.1393062000 2 N2_0 N -0.0839552439 1.3552857026 0.1899414026 N -0.4826460000 1 N1_0 N -0.2734454494 1.0298256014 0.0050724244 N 0.6580224000 2 C4_0 C -0.2816012733 0.9016806512 -0.1395526913 C3 -0.0094750000 2 C6_0 C -0.1949123984 0.7923534684 -0.1925977280 C3 -0.1201610000 2 H7_0 H -0.1097403194 0.8114164716 -0.1061835199 H 0.1201610000 0 O0_0 O -0.3292778488 1.0370844637 -0.0082914358 O1 -0.3770620000 2 O1_0 O -0.2416676700 1.0934513822 0.0745605738 O1 -0.3770620000 2 C5_0 C -0.2572160955 0.8250848718 -0.2058595910 C3 -0.1201610000 2 H4_0 H -0.3294819818 0.9319521913 -0.1474669382 H 0.1201610000 0 H6_0 H -0.1748557883 0.7327691440 -0.2443275121 H 0.1201610000 0 H5_0 H -0.2855238121 0.7930396522 -0.2683064607 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2625 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 11.4838035381 _cell_length_b 4.3718061754 _cell_length_c 12.4383032582 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.0420572345 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8629364531 0.2324004078 0.1147844072 S2 -0.0456008000 3 C8_0 C -0.7930056607 0.4258103332 0.2090494622 C3 0.4517458000 2 C11_0 C -0.9933250001 0.2002927588 0.2031177925 C3 0.0995224000 2 N0_0 N -0.6798114882 0.5334122801 0.1815994594 N -0.5066723000 2 C9_0 C -0.8689770897 0.4591578875 0.3061507923 C3 -0.4854364000 2 C1_0 C -1.0986426512 0.0512649867 0.1679802746 C4 -0.1639421000 3 C10_0 C -0.9823666262 0.3272877650 0.3019248564 C3 -0.1193350000 2 C2_0 C -0.5854691025 0.4770640789 0.2355986392 C3 0.4659746000 2 H0_0 H -0.6583534550 0.6480186149 0.1095106004 H 0.3325750000 0 C0_0 C -0.8390502704 0.6242267373 0.3959602792 C2 0.5043514000 1 H1_0 H -1.0843567478 -0.1945011320 0.1523562404 H 0.0677642000 0 H2_0 H -1.1232893220 0.1532567228 0.0935614752 H 0.0677642000 0 H3_0 H -1.1740473014 0.0760125299 0.2319413243 H 0.0677642000 0 H8_0 H -1.0531358884 0.3320224733 0.3700329646 H 0.1201610000 0 C3_0 C -0.4726499263 0.6082125595 0.2007573708 C3 -0.3694294000 2 C7_0 C -0.5945836159 0.2778656161 0.3257561681 C3 -0.1393062000 2 N2_0 N -0.8142187093 0.7646086661 0.4696368687 N -0.4826460000 1 N1_0 N -0.4533053749 0.8206111752 0.1116510481 N 0.6580224000 2 C4_0 C -0.3760981331 0.5404069073 0.2545745658 C3 -0.0094750000 2 C6_0 C -0.4985598838 0.2157454655 0.3780238524 C3 -0.1201610000 2 H7_0 H -0.6782581565 0.1669770555 0.3532262598 H 0.1201610000 0 O0_0 O -0.5401977886 0.9138236154 0.0698740177 O1 -0.3770620000 2 O1_0 O -0.3511709843 0.9092813875 0.0793105013 O1 -0.3770620000 2 C5_0 C -0.3880162869 0.3481088070 0.3436461132 C3 -0.1201610000 2 H4_0 H -0.2926096219 0.6476077848 0.2243050090 H 0.1201610000 0 H6_0 H -0.5094198832 0.0585200657 0.4466857516 H 0.1201610000 0 H5_0 H -0.3138260757 0.3025804963 0.3872938980 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2626 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.7758496237 _cell_length_b 14.0659737734 _cell_length_c 6.7197870247 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.2801574779 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5285999244 0.5955146822 -0.8064771898 S2 -0.0456008000 3 C8_0 C -0.4104957676 0.5890654841 -0.6501119204 C3 0.4517458000 2 C11_0 C -0.5967769798 0.6391293554 -0.6181156745 C3 0.0995224000 2 N0_0 N -0.3249841148 0.5462693391 -0.7182682010 N -0.5066723000 2 C9_0 C -0.4230684581 0.6233430113 -0.4594685817 C3 -0.4854364000 2 C1_0 C -0.7134528813 0.6527166160 -0.6519595371 C4 -0.1639421000 3 C10_0 C -0.5293615980 0.6523589287 -0.4448864201 C3 -0.1193350000 2 C2_0 C -0.2213131318 0.5744741868 -0.6925736458 C3 0.4659746000 2 H0_0 H -0.3358576174 0.4844580809 -0.8006474116 H 0.3325750000 0 C0_0 C -0.3431967265 0.6168116010 -0.2947511995 C2 0.5043514000 1 H1_0 H -0.7387670872 0.6995392189 -0.7795528432 H 0.0677642000 0 H2_0 H -0.7397579457 0.6840436346 -0.5174567828 H 0.0677642000 0 H3_0 H -0.7537666905 0.5841864697 -0.6828354943 H 0.0677642000 0 H8_0 H -0.5549146484 0.6788038224 -0.3066303382 H 0.1201610000 0 C3_0 C -0.1408048173 0.5141544790 -0.7529244554 C3 -0.3694294000 2 C7_0 C -0.1903651766 0.6645847281 -0.6145648090 C3 -0.1393062000 2 N2_0 N -0.2766722147 0.6083540899 -0.1591125612 N -0.4826460000 1 N1_0 N -0.1633683144 0.4215493780 -0.8360959597 N 0.6580224000 2 C4_0 C -0.0351535954 0.5449190022 -0.7352155551 C3 -0.0094750000 2 C6_0 C -0.0864309238 0.6939424827 -0.6000113138 C3 -0.1201610000 2 H7_0 H -0.2499634759 0.7132151077 -0.5724582598 H 0.1201610000 0 O0_0 O -0.2586659023 0.3931682983 -0.8671384145 O1 -0.3770620000 2 O1_0 O -0.0898457054 0.3697395145 -0.8764269557 O1 -0.3770620000 2 C5_0 C -0.0079487503 0.6340805743 -0.6597992009 C3 -0.1201610000 2 H4_0 H 0.0231722348 0.4965661695 -0.7834190279 H 0.1201610000 0 H6_0 H -0.0658610467 0.7651663662 -0.5447010972 H 0.1201610000 0 H5_0 H 0.0731346465 0.6589302775 -0.6494511974 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2627 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 13.5577292526 _cell_length_b 8.3745232491 _cell_length_c 12.7126845735 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.8939340998 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7091137862 1.0887713190 0.7009635065 S2 -0.0456008000 3 C8_0 C 0.6668313613 0.9182159204 0.6130084979 C3 0.4517458000 2 C11_0 C 0.7495054065 0.9837405978 0.8340402304 C3 0.0995224000 2 N0_0 N 0.6242141991 0.9081470594 0.4902842994 N -0.5066723000 2 C9_0 C 0.6849884992 0.7835950203 0.6863542200 C3 -0.4854364000 2 C1_0 C 0.7950626071 1.0713470072 0.9512267695 C4 -0.1639421000 3 C10_0 C 0.7317351358 0.8235635229 0.8114343230 C3 -0.1193350000 2 C2_0 C 0.5927093062 1.0224529051 0.4021558895 C3 0.4659746000 2 H0_0 H 0.6110922601 0.7943527511 0.4535388093 H 0.3325750000 0 C0_0 C 0.6637836101 0.6263355436 0.6411527940 C2 0.5043514000 1 H1_0 H 0.7368306295 1.1675982109 0.9441191459 H 0.0677642000 0 H2_0 H 0.8782416545 1.1264908264 0.9798368679 H 0.0677642000 0 H3_0 H 0.8043968819 0.9890020604 1.0228711924 H 0.0677642000 0 H8_0 H 0.7507252511 0.7345951988 0.8812615922 H 0.1201610000 0 C3_0 C 0.5550532831 0.9765569478 0.2791095010 C3 -0.3694294000 2 C7_0 C 0.5945316053 1.1876602344 0.4252533009 C3 -0.1393062000 2 N2_0 N 0.6482929391 0.4955678518 0.6035799213 N -0.4826460000 1 N1_0 N 0.5498725193 0.8133181102 0.2429602532 N 0.6580224000 2 C4_0 C 0.5218011126 1.0920665370 0.1872746018 C3 -0.0094750000 2 C6_0 C 0.5605377032 1.2993430930 0.3334755808 C3 -0.1201610000 2 H7_0 H 0.6202373084 1.2321817454 0.5156791841 H 0.1201610000 0 O0_0 O 0.5294397105 0.7820260237 0.1380628719 O1 -0.3770620000 2 O1_0 O 0.5664447148 0.7032978080 0.3186447900 O1 -0.3770620000 2 C5_0 C 0.5237432022 1.2525285576 0.2132638912 C3 -0.1201610000 2 H4_0 H 0.4943046742 1.0493058582 0.0959295703 H 0.1201610000 0 H6_0 H 0.5621329447 1.4251969895 0.3556975331 H 0.1201610000 0 H5_0 H 0.4985323207 1.3420232853 0.1421948674 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2628 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 21.0873233178 _cell_length_b 3.9843779432 _cell_length_c 14.7857033515 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4883905448 0.0459062045 0.0224600455 S2 -0.0456008000 3 C8_0 C 0.4717489764 0.2180723768 0.1267564209 C3 0.4517458000 2 C11_0 C 0.5641191454 -0.0762177645 0.0544175465 C3 0.0995224000 2 N0_0 N 0.4160948869 0.3706585631 0.1525890913 N -0.5066723000 2 C9_0 C 0.5234594854 0.1736105941 0.1852569101 C3 -0.4854364000 2 C1_0 C 0.6068929591 -0.2355242266 -0.0134310147 C4 -0.1639421000 3 C10_0 C 0.5755071715 0.0064480955 0.1428460043 C3 -0.1193350000 2 C2_0 C 0.3655895452 0.4826684870 0.1024541981 C3 0.4659746000 2 H0_0 H 0.4111672560 0.4312255663 0.2203036668 H 0.3325750000 0 C0_0 C 0.5239160892 0.3011979776 0.2739517267 C2 0.5043514000 1 H1_0 H 0.6505246921 -0.3210287514 0.0196792659 H 0.0677642000 0 H2_0 H 0.6198924910 -0.0595469519 -0.0677899280 H 0.0677642000 0 H3_0 H 0.5844475051 -0.4515901563 -0.0464255148 H 0.0677642000 0 H8_0 H 0.6196717513 -0.0485254854 0.1779726880 H 0.1201610000 0 C3_0 C 0.3126410750 0.6439011008 0.1453283460 C3 -0.3694294000 2 C7_0 C 0.3628735090 0.4523110048 0.0072291415 C3 -0.1393062000 2 N2_0 N 0.5232705129 0.4165511518 0.3468079419 N -0.4826460000 1 N1_0 N 0.3108098576 0.7149265688 0.2404892248 N 0.6580224000 2 C4_0 C 0.2602383622 0.7523381187 0.0940875807 C3 -0.0094750000 2 C6_0 C 0.3111334070 0.5634421227 -0.0416578519 C3 -0.1201610000 2 H7_0 H 0.4029403423 0.3498804926 -0.0298402996 H 0.1201610000 0 O0_0 O 0.3570361918 0.6258755848 0.2898685518 O1 -0.3770620000 2 O1_0 O 0.2642288692 0.8663137158 0.2728166365 O1 -0.3770620000 2 C5_0 C 0.2588427998 0.7118312211 0.0014171778 C3 -0.1201610000 2 H4_0 H 0.2215814819 0.8727030694 0.1302970956 H 0.1201610000 0 H6_0 H 0.3112998103 0.5384725376 -0.1150674929 H 0.1201610000 0 H5_0 H 0.2187877734 0.7993341154 -0.0384985867 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2629 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 26.7971496206 _cell_length_b 4.4818450117 _cell_length_c 22.2458628656 _cell_angle_alpha 90.0000000000 _cell_angle_beta 113.0258744361 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1823797964 1.1312472367 -0.3752538620 S2 -0.0456008000 3 C8_0 C -0.1387670872 1.3582057826 -0.3940515557 C3 0.4517458000 2 C11_0 C -0.1354809545 1.0615798542 -0.2971933196 C3 0.0995224000 2 N0_0 N -0.1562519130 1.4974075335 -0.4545269461 N -0.5066723000 2 C9_0 C -0.0889451785 1.3793944314 -0.3408406066 C3 -0.4854364000 2 C1_0 C -0.1501426747 0.8690921273 -0.2518185824 C4 -0.1639421000 3 C10_0 C -0.0875427164 1.2062516927 -0.2861329814 C3 -0.1193350000 2 C2_0 C -0.1312236295 1.4878522566 -0.4977339159 C3 0.4659746000 2 H0_0 H -0.1925462441 1.6097236843 -0.4710545040 H 0.3325750000 0 C0_0 C -0.0463196275 1.5646983315 -0.3409216053 C2 0.5043514000 1 H1_0 H -0.1144130684 0.8384448025 -0.2063470887 H 0.0677642000 0 H2_0 H -0.1642557317 0.6477691160 -0.2728356085 H 0.0677642000 0 H3_0 H -0.1828620872 0.9675393410 -0.2400476154 H 0.0677642000 0 H8_0 H -0.0522393798 1.1906542972 -0.2403393485 H 0.1201610000 0 C3_0 C -0.1514230201 1.6486058619 -0.5581598353 C3 -0.3694294000 2 C7_0 C -0.0843523406 1.3116244660 -0.4851213765 C3 -0.1393062000 2 N2_0 N -0.0114931774 1.7204508852 -0.3417269455 N -0.4826460000 1 N1_0 N -0.1991686663 1.8304852926 -0.5780478620 N 0.6580224000 2 C4_0 C -0.1246739338 1.6368803442 -0.6013242381 C3 -0.0094750000 2 C6_0 C -0.0586730650 1.3058433626 -0.5281882375 C3 -0.1201610000 2 H7_0 H -0.0687011147 1.1776574050 -0.4407804185 H 0.1201610000 0 O0_0 O -0.2229295990 1.8629798803 -0.5391880933 O1 -0.3770620000 2 O1_0 O -0.2161651181 1.9523966299 -0.6327135159 O1 -0.3770620000 2 C5_0 C -0.0780763549 1.4710749077 -0.5865283880 C3 -0.1201610000 2 H4_0 H -0.1418638055 1.7655102037 -0.6461323098 H 0.1201610000 0 H6_0 H -0.0224201831 1.1703137168 -0.5166196879 H 0.1201610000 0 H5_0 H -0.0565973234 1.4652356427 -0.6191699878 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2630 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.5317546052 _cell_length_b 16.1422158589 _cell_length_c 11.5651298646 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.8983033034 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7137291736 0.4835255390 0.8631942980 S2 -0.0456008000 3 C8_0 C 0.7443401072 0.5301658879 0.7398316368 C3 0.4517458000 2 C11_0 C 0.7426496107 0.5761105500 0.9476868952 C3 0.0995224000 2 N0_0 N 0.7421169195 0.4930412709 0.6325494132 N -0.5066723000 2 C9_0 C 0.7764005849 0.6155978649 0.7651554863 C3 -0.4854364000 2 C1_0 C 0.7272363416 0.5776668519 1.0713244457 C4 -0.1639421000 3 C10_0 C 0.7747380965 0.6404490619 0.8831609195 C3 -0.1193350000 2 C2_0 C 0.7280910431 0.4117383263 0.5948267807 C3 0.4659746000 2 H0_0 H 0.7681825910 0.5312516516 0.5703157195 H 0.3325750000 0 C0_0 C 0.8083604493 0.6691534766 0.6810830301 C2 0.5043514000 1 H1_0 H 0.8059806627 0.5254526585 1.1384206690 H 0.0677642000 0 H2_0 H 0.5665121624 0.5751471714 1.0476465171 H 0.0677642000 0 H3_0 H 0.7928597455 0.6356946175 1.1251458330 H 0.0677642000 0 H8_0 H 0.7981808315 0.7038275706 0.9200417125 H 0.1201610000 0 C3_0 C 0.7599895614 0.3891621125 0.4865461098 C3 -0.3694294000 2 C7_0 C 0.6824955018 0.3465223999 0.6574627633 C3 -0.1393062000 2 N2_0 N 0.8345942567 0.7119587207 0.6092154260 N -0.4826460000 1 N1_0 N 0.7803048507 0.4491553696 0.4024721017 N 0.6580224000 2 C4_0 C 0.7690831426 0.3055131012 0.4565099478 C3 -0.0094750000 2 C6_0 C 0.6823681842 0.2646947744 0.6217634408 C3 -0.1201610000 2 H7_0 H 0.6417095561 0.3607933649 0.7331481665 H 0.1201610000 0 O0_0 O 0.7960801494 0.4252675055 0.3056381078 O1 -0.3770620000 2 O1_0 O 0.7778110134 0.5256884999 0.4267416262 O1 -0.3770620000 2 C5_0 C 0.7324836829 0.2433497489 0.5238926477 C3 -0.1201610000 2 H4_0 H 0.8092379749 0.2919009993 0.3804127524 H 0.1201610000 0 H6_0 H 0.6434760990 0.2160439450 0.6706269742 H 0.1201610000 0 H5_0 H 0.7414453291 0.1786597804 0.5007390925 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2631 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2171103292 _cell_length_b 9.8633372942 _cell_length_c 17.1682323372 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.1308974866 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4770270362 0.7672452769 -0.0181164426 S2 -0.0456008000 3 C8_0 C -0.2533589718 0.7096319444 0.0252204919 C3 0.4517458000 2 C11_0 C -0.4442728326 0.8907161532 -0.0813759152 C3 0.0995224000 2 N0_0 N -0.1757128499 0.6029950956 0.0819830351 N -0.5066723000 2 C9_0 C -0.1562298959 0.7857245510 -0.0086759792 C3 -0.4854364000 2 C1_0 C -0.6030511719 0.9778860220 -0.1407590930 C4 -0.1639421000 3 C10_0 C -0.2673183278 0.8879554248 -0.0694069461 C3 -0.1193350000 2 C2_0 C -0.2344448940 0.5287146018 0.1313295967 C3 0.4659746000 2 H0_0 H -0.0486646475 0.5687749148 0.0908077282 H 0.3325750000 0 C0_0 C 0.0310271155 0.7596793740 0.0174097140 C2 0.5043514000 1 H1_0 H -0.6985317882 0.9956390801 -0.1136716273 H 0.0677642000 0 H2_0 H -0.6821813796 0.9304020226 -0.2059599220 H 0.0677642000 0 H3_0 H -0.5541773014 1.0768581293 -0.1502441565 H 0.0677642000 0 H8_0 H -0.2165735692 0.9559587520 -0.1029889749 H 0.1201610000 0 C3_0 C -0.1245600521 0.4179015134 0.1842013205 C3 -0.3694294000 2 C7_0 C -0.4012868324 0.5548807571 0.1335496498 C3 -0.1393062000 2 N2_0 N 0.1870341514 0.7339464080 0.0422094742 N -0.4826460000 1 N1_0 N 0.0432500488 0.3764815002 0.1850070639 N 0.6580224000 2 C4_0 C -0.1791882893 0.3432969464 0.2377660489 C3 -0.0094750000 2 C6_0 C -0.4537391653 0.4786622910 0.1855569322 C3 -0.1201610000 2 H7_0 H -0.4920642379 0.6366943145 0.0946681535 H 0.1201610000 0 O0_0 O 0.1085363609 0.4485876502 0.1448260443 O1 -0.3770620000 2 O1_0 O 0.1231931534 0.2714399506 0.2250342231 O1 -0.3770620000 2 C5_0 C -0.3421899289 0.3728380286 0.2389819563 C3 -0.1201610000 2 H4_0 H -0.0890405643 0.2617340122 0.2773592609 H 0.1201610000 0 H6_0 H -0.5853677291 0.5005559581 0.1837498917 H 0.1201610000 0 H5_0 H -0.3835296850 0.3139534788 0.2804169706 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2632 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.6309794001 _cell_length_b 7.0779723494 _cell_length_c 15.5432852689 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.8246101562 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1331350987 0.0556345598 0.6482107823 S2 -0.0456008000 3 C8_0 C -0.0597706114 0.1621824343 0.5771965024 C3 0.4517458000 2 C11_0 C -0.2711724773 0.0935105032 0.5777345129 C3 0.0995224000 2 N0_0 N 0.0598280094 0.1827843333 0.5885082589 N -0.5066723000 2 C9_0 C -0.1414441236 0.2240734328 0.5002983839 C3 -0.4854364000 2 C1_0 C -0.3796665400 0.0272847220 0.6038115615 C4 -0.1639421000 3 C10_0 C -0.2611180847 0.1850016590 0.5021243671 C3 -0.1193350000 2 C2_0 C 0.1530264927 0.1522965952 0.6594502609 C3 0.4659746000 2 H0_0 H 0.0883297712 0.2411649850 0.5359224475 H 0.3325750000 0 C0_0 C -0.1045640106 0.3118882418 0.4301057317 C2 0.5043514000 1 H1_0 H -0.4532680300 0.1260938679 0.5798192426 H 0.0677642000 0 H2_0 H -0.3648628451 0.0159505640 0.6760951638 H 0.0677642000 0 H3_0 H -0.4067735398 -0.1133690262 0.5761900478 H 0.0677642000 0 H8_0 H -0.3365164596 0.2268092311 0.4494207334 H 0.1201610000 0 C3_0 C 0.2714324409 0.1944182687 0.6526319910 C3 -0.3694294000 2 C7_0 C 0.1401613063 0.0814077188 0.7416746579 C3 -0.1393062000 2 N2_0 N -0.0697159764 0.3821779978 0.3729559306 N -0.4826460000 1 N1_0 N 0.2960816888 0.2829564808 0.5763203222 N 0.6580224000 2 C4_0 C 0.3693547233 0.1511341984 0.7226792378 C3 -0.0094750000 2 C6_0 C 0.2375939776 0.0428451963 0.8100399426 C3 -0.1201610000 2 H7_0 H 0.0525966018 0.0590932382 0.7533674615 H 0.1201610000 0 O0_0 O 0.3997263685 0.3337747106 0.5778309373 O1 -0.3770620000 2 O1_0 O 0.2129742064 0.3085727228 0.5079285223 O1 -0.3770620000 2 C5_0 C 0.3535067113 0.0721176745 0.8001878514 C3 -0.1201610000 2 H4_0 H 0.4570797435 0.1833818189 0.7135028715 H 0.1201610000 0 H6_0 H 0.2237162027 -0.0077955745 0.8729216619 H 0.1201610000 0 H5_0 H 0.4296299947 0.0361714488 0.8536097933 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2633 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.1523497871 _cell_length_b 20.9018719502 _cell_length_c 8.0304040687 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.9843868441 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5656710627 0.1422038792 -0.2035353495 S2 -0.0456008000 3 C8_0 C -0.7533707187 0.1767049452 -0.3832808115 C3 0.4517458000 2 C11_0 C -0.4666374033 0.2159110040 -0.1176071574 C3 0.0995224000 2 N0_0 N -0.9072748504 0.1436196035 -0.5024846419 N -0.5066723000 2 C9_0 C -0.7371655888 0.2431273181 -0.3740533580 C3 -0.4854364000 2 C1_0 C -0.2867604125 0.2202663281 0.0479217041 C4 -0.1639421000 3 C10_0 C -0.5744538175 0.2648708891 -0.2218311233 C3 -0.1193350000 2 C2_0 C -0.9130089983 0.0885001523 -0.5971958478 C3 0.4659746000 2 H0_0 H -1.0312276365 0.1555995313 -0.5059064591 H 0.3325750000 0 C0_0 C -0.8667090008 0.2836227009 -0.5075827137 C2 0.5043514000 1 H1_0 H -0.1802838721 0.1943551626 0.0266220252 H 0.0677642000 0 H2_0 H -0.2931952417 0.2006384050 0.1717002719 H 0.0677642000 0 H3_0 H -0.2455298294 0.2705091381 0.0769099080 H 0.0677642000 0 H8_0 H -0.5360159881 0.3149887126 -0.1942848009 H 0.1201610000 0 C3_0 C -1.0772643786 0.0520038731 -0.6878882230 C3 -0.3694294000 2 C7_0 C -0.7565858342 0.0654798985 -0.6114924775 C3 -0.1393062000 2 N2_0 N -0.9735711641 0.3168817251 -0.6202349085 N -0.4826460000 1 N1_0 N -1.2459885181 0.0707109157 -0.6866855899 N 0.6580224000 2 C4_0 C -1.0778249482 -0.0056863758 -0.7786881429 C3 -0.0094750000 2 C6_0 C -0.7601497174 0.0086836005 -0.7012757809 C3 -0.1201610000 2 H7_0 H -0.6311534201 0.0933375778 -0.5503555556 H 0.1201610000 0 O0_0 O -1.2517444010 0.1217936277 -0.6040291775 O1 -0.3770620000 2 O1_0 O -1.3837978459 0.0365701807 -0.7664007208 O1 -0.3770620000 2 C5_0 C -0.9204958148 -0.0280329055 -0.7830638447 C3 -0.1201610000 2 H4_0 H -1.2057150207 -0.0318822269 -0.8448907457 H 0.1201610000 0 H6_0 H -0.6362554521 -0.0067264431 -0.7096262223 H 0.1201610000 0 H5_0 H -0.9223838932 -0.0735309639 -0.8496348287 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2634 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.0040160832 _cell_length_b 8.5417090710 _cell_length_c 14.1035062576 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.7954481499 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0323612696 0.7175009966 0.5949459710 S2 -0.0456008000 3 C8_0 C -0.9960768438 0.7761776815 0.4644020357 C3 0.4517458000 2 C11_0 C -1.1819695244 0.8170126242 0.6638337077 C3 0.0995224000 2 N0_0 N -0.8839368211 0.7454398657 0.3631247716 N -0.5066723000 2 C9_0 C -1.0994721612 0.8669178232 0.4744171495 C3 -0.4854364000 2 C1_0 C -1.2658522180 0.8202696324 0.7886665414 C4 -0.1639421000 3 C10_0 C -1.2035691695 0.8887970104 0.5882466957 C3 -0.1193350000 2 C2_0 C -0.7738052551 0.6602448231 0.3338130569 C3 0.4659746000 2 H0_0 H -0.8790019508 0.7914989366 0.2929617666 H 0.3325750000 0 C0_0 C -1.0958138734 0.9311817348 0.3809518726 C2 0.5043514000 1 H1_0 H -1.2866895264 0.7022100310 0.8248884070 H 0.0677642000 0 H2_0 H -1.3601230059 0.8768635348 0.8150737749 H 0.0677642000 0 H3_0 H -1.2181745293 0.8865870555 0.8243968122 H 0.0677642000 0 H8_0 H -1.2911857800 0.9571086034 0.6124426773 H 0.1201610000 0 C3_0 C -0.6734601323 0.6395301281 0.2176212748 C3 -0.3694294000 2 C7_0 C -0.7521109627 0.5877975451 0.4128022689 C3 -0.1393062000 2 N2_0 N -1.0899348570 0.9836927027 0.3016259510 N -0.4826460000 1 N1_0 N -0.6775257836 0.7164131761 0.1289648093 N 0.6580224000 2 C4_0 C -0.5657540360 0.5399838445 0.1855386675 C3 -0.0094750000 2 C6_0 C -0.6440671779 0.4926614007 0.3793298338 C3 -0.1201610000 2 H7_0 H -0.8198032578 0.6075591059 0.5019443701 H 0.1201610000 0 O0_0 O -0.7698867095 0.8117221958 0.1533273209 O1 -0.3770620000 2 O1_0 O -0.5892008122 0.6898109860 0.0295593184 O1 -0.3770620000 2 C5_0 C -0.5516784626 0.4645804352 0.2652519328 C3 -0.1201610000 2 H4_0 H -0.4955674358 0.5225502482 0.0964176193 H 0.1201610000 0 H6_0 H -0.6318716040 0.4390719091 0.4434354760 H 0.1201610000 0 H5_0 H -0.4699814189 0.3840814459 0.2395798802 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2635 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 18.4570226857 _cell_length_b 61.3072486158 _cell_length_c 4.2555519357 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1330469193 0.0639016155 -1.3644008008 S2 -0.0456008000 3 C8_0 C 0.0521034956 0.0597634203 -1.5612481784 C3 0.4517458000 2 C11_0 C 0.1496405198 0.0361025193 -1.3280820242 C3 0.0995224000 2 N0_0 N 0.0101633148 0.0772541793 -1.6587181059 N -0.5066723000 2 C9_0 C 0.0390077342 0.0374688683 -1.5965080606 C3 -0.4854364000 2 C1_0 C 0.2159664158 0.0274402479 -1.1699867618 C4 -0.1639421000 3 C10_0 C 0.0944716804 0.0242540213 -1.4591452684 C3 -0.1193350000 2 C2_0 C -0.0616851444 0.0805909774 -1.5828852687 C3 0.4659746000 2 H0_0 H 0.0330050541 0.0898368629 -1.7838296806 H 0.3325750000 0 C0_0 C -0.0214273644 0.0291091344 -1.7610536468 C2 0.5043514000 1 H1_0 H 0.2216464365 0.0338432026 -0.9302553854 H 0.0677642000 0 H2_0 H 0.2662822343 0.0313413938 -1.2968662809 H 0.0677642000 0 H3_0 H 0.2114555109 0.0096285811 -1.1535956303 H 0.0677642000 0 H8_0 H 0.0934785119 0.0065241782 -1.4615255237 H 0.1201610000 0 C3_0 C -0.1015771251 0.0989745736 -1.6959283094 C3 -0.3694294000 2 C7_0 C -0.0988565759 0.0661990309 -1.3808749004 C3 -0.1393062000 2 N2_0 N -0.0717332584 0.0224351727 -1.8984530598 N -0.4826460000 1 N1_0 N -0.0698199375 0.1150094966 -1.8989127200 N 0.6580224000 2 C4_0 C -0.1743941852 0.1021266004 -1.6123131455 C3 -0.0094750000 2 C6_0 C -0.1705121255 0.0696366619 -1.3004195679 C3 -0.1201610000 2 H7_0 H -0.0702628494 0.0523551340 -1.2810058848 H 0.1201610000 0 O0_0 O -0.0059013725 0.1120442406 -1.9963568150 O1 -0.3770620000 2 O1_0 O -0.1056916225 0.1313389628 -1.9772509588 O1 -0.3770620000 2 C5_0 C -0.2094623097 0.0875549465 -1.4172574215 C3 -0.1201610000 2 H4_0 H -0.2017872460 0.1164970828 -1.7021402732 H 0.1201610000 0 H6_0 H -0.1960455576 0.0582884096 -1.1371655458 H 0.1201610000 0 H5_0 H -0.2655042765 0.0905199966 -1.3499884665 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2636 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 10.9077941942 _cell_length_b 8.9007616781 _cell_length_c 18.8246200361 _cell_angle_alpha 90.0000000000 _cell_angle_beta 42.3023004015 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2662401203 0.0280010147 0.8549127773 S2 -0.0456008000 3 C8_0 C -1.3218984945 -0.1604006033 0.8716305422 C3 0.4517458000 2 C11_0 C -1.4000064363 0.0780199118 0.8398396358 C3 0.0995224000 2 N0_0 N -1.2543681600 -0.2766161620 0.8827400802 N -0.5066723000 2 C9_0 C -1.4418420568 -0.1820592906 0.8659894114 C3 -0.4854364000 2 C1_0 C -1.4121126452 0.2374553936 0.8218246731 C4 -0.1639421000 3 C10_0 C -1.4846879469 -0.0454471759 0.8482107338 C3 -0.1193350000 2 C2_0 C -1.1411468522 -0.2781791400 0.8921733274 C3 0.4659746000 2 H0_0 H -1.2833577381 -0.3846880097 0.8781124155 H 0.3325750000 0 C0_0 C -1.5098208262 -0.3228678357 0.8739527842 C2 0.5043514000 1 H1_0 H -1.5087499063 0.2481345343 0.8191297283 H 0.0677642000 0 H2_0 H -1.2790618597 0.2810524084 0.7476951189 H 0.0677642000 0 H3_0 H -1.4593119482 0.3113507338 0.8848269335 H 0.0677642000 0 H8_0 H -1.5766736279 -0.0401311885 0.8423804063 H 0.1201610000 0 C3_0 C -1.0696444214 -0.4171608289 0.8883199450 C3 -0.3694294000 2 C7_0 C -1.0885777234 -0.1458673376 0.9058178690 C3 -0.1393062000 2 N2_0 N -1.5695372578 -0.4377153318 0.8800188873 N -0.4826460000 1 N1_0 N -1.1158907885 -0.5607507229 0.8781504609 N 0.6580224000 2 C4_0 C -0.9502897723 -0.4186275223 0.8954156663 C3 -0.0094750000 2 C6_0 C -0.9709559119 -0.1504018210 0.9128805588 C3 -0.1201610000 2 H7_0 H -1.1424357219 -0.0376950151 0.9123069747 H 0.1201610000 0 O0_0 O -1.2223894943 -0.5655761630 0.8707355986 O1 -0.3770620000 2 O1_0 O -1.0522295586 -0.6772845879 0.8774540436 O1 -0.3770620000 2 C5_0 C -0.8999776206 -0.2869135657 0.9073616170 C3 -0.1201610000 2 H4_0 H -0.8989777117 -0.5264929067 0.8916084437 H 0.1201610000 0 H6_0 H -0.9327268026 -0.0448049810 0.9217812534 H 0.1201610000 0 H5_0 H -0.8072968232 -0.2913943723 0.9126390964 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2637 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.1697517016 _cell_length_b 7.0933475677 _cell_length_c 15.9724416646 _cell_angle_alpha 90.0000000000 _cell_angle_beta 116.5776609428 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1784978589 0.1041859719 0.7634548737 S2 -0.0456008000 3 C8_0 C -0.0966912193 0.1348665861 0.6996019234 C3 0.4517458000 2 C11_0 C -0.3190764480 0.1002205637 0.6639333423 C3 0.0995224000 2 N0_0 N 0.0288955030 0.1394233968 0.7343558738 N -0.5066723000 2 C9_0 C -0.1774587080 0.1444743526 0.6037580287 C3 -0.4854364000 2 C1_0 C -0.4343389244 0.0749180880 0.6740298575 C4 -0.1639421000 3 C10_0 C -0.3032721709 0.1241838046 0.5850262089 C3 -0.1193350000 2 C2_0 C 0.1195745758 0.1402379502 0.8250288689 C3 0.4659746000 2 H0_0 H 0.0645245716 0.1333232104 0.6865028961 H 0.3325750000 0 C0_0 C -0.1355559903 0.1719352866 0.5354450780 C2 0.5043514000 1 H1_0 H -0.4429940412 0.1806393366 0.7209674207 H 0.0677642000 0 H2_0 H -0.4394356564 -0.0648286623 0.7019424189 H 0.0677642000 0 H3_0 H -0.5143472130 0.0897956649 0.6055516774 H 0.0677642000 0 H8_0 H -0.3786227103 0.1292294065 0.5146436592 H 0.1201610000 0 C3_0 C 0.2458825350 0.1154398532 0.8452327015 C3 -0.3694294000 2 C7_0 C 0.0946701576 0.1660560981 0.9025268064 C3 -0.1393062000 2 N2_0 N -0.0977547434 0.1971277538 0.4806657926 N -0.4826460000 1 N1_0 N 0.2859013696 0.0998975445 0.7735631701 N 0.6580224000 2 C4_0 C 0.3377322692 0.1064299156 0.9381867088 C3 -0.0094750000 2 C6_0 C 0.1866428872 0.1573596622 0.9935237406 C3 -0.1201610000 2 H7_0 H 0.0025238277 0.1998018322 0.8929101907 H 0.1201610000 0 O0_0 O 0.2080761429 0.1174817490 0.6888498349 O1 -0.3770620000 2 O1_0 O 0.3970013994 0.0717759237 0.7962612272 O1 -0.3770620000 2 C5_0 C 0.3092756293 0.1235762735 1.0123899759 C3 -0.1201610000 2 H4_0 H 0.4316240795 0.0873387945 0.9486465673 H 0.1201610000 0 H6_0 H 0.1624748350 0.1806976399 1.0506238352 H 0.1201610000 0 H5_0 H 0.3811666542 0.1135019408 1.0840966190 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2638 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8480264164 _cell_length_b 6.6913422296 _cell_length_c 16.4725076939 _cell_angle_alpha 90.0000000000 _cell_angle_beta 87.5222603149 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2044840916 0.3175383949 0.5232555958 S2 -0.0456008000 3 C8_0 C -0.2306896248 0.1941694234 0.6147729093 C3 0.4517458000 2 C11_0 C -0.3551405263 0.2826939062 0.4947642051 C3 0.0995224000 2 N0_0 N -0.1468960868 0.1729029000 0.6746539887 N -0.5066723000 2 C9_0 C -0.3535818109 0.1303768229 0.6227405164 C3 -0.4854364000 2 C1_0 C -0.3950991905 0.3489897932 0.4136356975 C4 -0.1639421000 3 C10_0 C -0.4228461454 0.1837603138 0.5542557814 C3 -0.1193350000 2 C2_0 C -0.0203840066 0.1692232563 0.6693971062 C3 0.4659746000 2 H0_0 H -0.1808972619 0.1543073639 0.7337314538 H 0.3325750000 0 C0_0 C -0.4038755719 0.0229587978 0.6900522390 C2 0.5043514000 1 H1_0 H -0.3600627686 0.4974033751 0.3966067578 H 0.0677642000 0 H2_0 H -0.4960963505 0.3542552001 0.4134013820 H 0.0677642000 0 H3_0 H -0.3626492346 0.2461150702 0.3652835804 H 0.0677642000 0 H8_0 H -0.5196193603 0.1460610092 0.5490034277 H 0.1201610000 0 C3_0 C 0.0493628310 0.1640380867 0.7415030251 C3 -0.3694294000 2 C7_0 C 0.0478372201 0.1688699131 0.5943141423 C3 -0.1393062000 2 N2_0 N -0.4476757132 -0.0688566141 0.7444874339 N -0.4826460000 1 N1_0 N -0.0079091908 0.1678166989 0.8217817908 N 0.6580224000 2 C4_0 C 0.1789321891 0.1571391067 0.7364992046 C3 -0.0094750000 2 C6_0 C 0.1753160471 0.1609318920 0.5908732529 C3 -0.1201610000 2 H7_0 H -0.0002636612 0.1718069434 0.5377449557 H 0.1201610000 0 O0_0 O -0.1241189567 0.1527369944 0.8298443101 O1 -0.3770620000 2 O1_0 O 0.0576873216 0.1854697980 0.8817391240 O1 -0.3770620000 2 C5_0 C 0.2422630069 0.1548360994 0.6620780849 C3 -0.1201610000 2 H4_0 H 0.2275053144 0.1538003040 0.7928433005 H 0.1201610000 0 H6_0 H 0.2231974441 0.1588484789 0.5312512916 H 0.1201610000 0 H5_0 H 0.3425455481 0.1510507704 0.6602621417 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2639 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 24.5405804905 _cell_length_b 4.0423778369 _cell_length_c 14.1784851768 _cell_angle_alpha 90.0000000000 _cell_angle_beta 61.7567540011 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4375812538 0.8378900409 -0.6459528507 S2 -0.0456008000 3 C8_0 C 0.5071640475 0.6597985874 -0.7335352868 C3 0.4517458000 2 C11_0 C 0.4122155186 0.8552658285 -0.7405988765 C3 0.0995224000 2 N0_0 N 0.5485685404 0.5781755274 -0.6962135642 N -0.5066723000 2 C9_0 C 0.5106634428 0.6171740370 -0.8341508784 C3 -0.4854364000 2 C1_0 C 0.3495695760 0.9857220267 -0.7135437507 C4 -0.1639421000 3 C10_0 C 0.4563097070 0.7336772946 -0.8368267684 C3 -0.1193350000 2 C2_0 C 0.6095156768 0.6700320075 -0.7397022254 C3 0.4659746000 2 H0_0 H 0.5316511003 0.4746296747 -0.6212754538 H 0.3325750000 0 C0_0 C 0.5599246322 0.4625735532 -0.9227500779 C2 0.5043514000 1 H1_0 H 0.3383018935 1.2082229149 -0.6633029123 H 0.0677642000 0 H2_0 H 0.3131431243 0.8019403265 -0.6693768703 H 0.0677642000 0 H3_0 H 0.3483371850 1.0484761332 -0.7878448360 H 0.0677642000 0 H8_0 H 0.4497176202 0.7209211924 -0.9073339235 H 0.1201610000 0 C3_0 C 0.6467802452 0.5858798371 -0.6904129178 C3 -0.3694294000 2 C7_0 C 0.6385242632 0.8560493775 -0.8352258807 C3 -0.1393062000 2 N2_0 N 0.5997715132 0.3335549587 -0.9976147204 N -0.4826460000 1 N1_0 N 0.6230596640 0.4016871162 -0.5923038408 N 0.6580224000 2 C4_0 C 0.7093266413 0.6803033159 -0.7369175076 C3 -0.0094750000 2 C6_0 C 0.6999776729 0.9475956908 -0.8793059822 C3 -0.1201610000 2 H7_0 H 0.6117264472 0.9333567288 -0.8741913248 H 0.1201610000 0 O0_0 O 0.5659874723 0.3285255851 -0.5441616207 O1 -0.3770620000 2 O1_0 O 0.6586342830 0.3185052770 -0.5564974658 O1 -0.3770620000 2 C5_0 C 0.7364795891 0.8586020864 -0.8311490666 C3 -0.1201610000 2 H4_0 H 0.7349289346 0.6082915766 -0.6952480610 H 0.1201610000 0 H6_0 H 0.7198170659 1.0945873648 -0.9524579511 H 0.1201610000 0 H5_0 H 0.7851386118 0.9278910556 -0.8674393763 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2640 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2737991428 _cell_length_b 8.0352312240 _cell_length_c 19.2680738538 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.8834321609 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.1491252837 0.9743331912 0.6412881645 S2 -0.0456008000 3 C8_0 C -1.3666427276 1.0235784542 0.6706057210 C3 0.4517458000 2 C11_0 C -1.1651341997 0.9012306694 0.7280996041 C3 0.0995224000 2 N0_0 N -1.4510285431 1.0836067262 0.6259065154 N -0.5066723000 2 C9_0 C -1.4490072567 0.9833555112 0.7460114530 C3 -0.4854364000 2 C1_0 C -1.0127180675 0.8254286968 0.7399307620 C4 -0.1639421000 3 C10_0 C -1.3317158679 0.9146176246 0.7774953171 C3 -0.1193350000 2 C2_0 C -1.3900213941 1.1755027543 0.5617199456 C3 0.4659746000 2 H0_0 H -1.5827487209 1.0625193777 0.6422565336 H 0.3325750000 0 C0_0 C -1.6269011215 1.0055798992 0.7876523755 C2 0.5043514000 1 H1_0 H -1.0038546072 0.6924972029 0.7254665138 H 0.0677642000 0 H2_0 H -1.0251603650 0.8353446400 0.7983891220 H 0.0677642000 0 H3_0 H -0.8911000689 0.8850361624 0.7056456523 H 0.0677642000 0 H8_0 H -1.3723242484 0.8755707712 0.8352060641 H 0.1201610000 0 C3_0 C -1.5012113732 1.2159838985 0.5215067610 C3 -0.3694294000 2 C7_0 C -1.2185332293 1.2372240894 0.5325271478 C3 -0.1393062000 2 N2_0 N -1.7736750652 1.0197634516 0.8246872168 N -0.4826460000 1 N1_0 N -1.6803213666 1.1687656657 0.5468683420 N 0.6580224000 2 C4_0 C -1.4381058285 1.3077902782 0.4548353523 C3 -0.0094750000 2 C6_0 C -1.1599667414 1.3292161653 0.4676239951 C3 -0.1201610000 2 H7_0 H -1.1308409780 1.2151531359 0.5621738734 H 0.1201610000 0 O0_0 O -1.7457722935 1.0942202297 0.6089948054 O1 -0.3770620000 2 O1_0 O -1.7686240614 1.2021769896 0.5083058997 O1 -0.3770620000 2 C5_0 C -1.2691230535 1.3634448785 0.4278024641 C3 -0.1201610000 2 H4_0 H -1.5279509001 1.3340006551 0.4265645507 H 0.1201610000 0 H6_0 H -1.0270818276 1.3753902881 0.4468934242 H 0.1201610000 0 H5_0 H -1.2205570547 1.4336029756 0.3761276114 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2641 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 4.1579606494 _cell_length_b 31.6359902591 _cell_length_c 9.2485933790 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0080396513 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1656901892 0.3773811687 0.6991084421 S2 -0.0456008000 3 C8_0 C -0.0668258017 0.3702097950 0.5244082971 C3 0.4517458000 2 C11_0 C -0.1671031980 0.3235161773 0.7347582852 C3 0.0995224000 2 N0_0 N -0.0207657254 0.4051078454 0.4385138923 N -0.5066723000 2 C9_0 C -0.0395145895 0.3270773420 0.4951300269 C3 -0.4854364000 2 C1_0 C -0.2409003926 0.3067679373 0.8780958338 C4 -0.1639421000 3 C10_0 C -0.0990739013 0.3009684095 0.6156334543 C3 -0.1193350000 2 C2_0 C -0.1664521018 0.4127256985 0.2991439342 C3 0.4659746000 2 H0_0 H 0.1141592463 0.4302449112 0.4827590474 H 0.3325750000 0 C0_0 C 0.0542763855 0.3108395355 0.3642826315 C2 0.5043514000 1 H1_0 H -0.5022137862 0.3081147452 0.8868326364 H 0.0677642000 0 H2_0 H -0.1167950421 0.3241794304 0.9713595370 H 0.0677642000 0 H3_0 H -0.1662806784 0.2735747719 0.8884890963 H 0.0677642000 0 H8_0 H -0.0891921887 0.2665694058 0.6143055279 H 0.1201610000 0 C3_0 C -0.1102662649 0.4508461229 0.2229348483 C3 -0.3694294000 2 C7_0 C -0.3870240275 0.3837788827 0.2260178550 C3 -0.1393062000 2 N2_0 N 0.1346728397 0.2972323676 0.2565188900 N -0.4826460000 1 N1_0 N 0.1058477694 0.4831122472 0.2852399454 N 0.6580224000 2 C4_0 C -0.2668239847 0.4584199109 0.0821087915 C3 -0.0094750000 2 C6_0 C -0.5374204544 0.3917330737 0.0869556197 C3 -0.1201610000 2 H7_0 H -0.4447877182 0.3549189557 0.2807848642 H 0.1201610000 0 O0_0 O 0.2705650850 0.4762477947 0.4073131247 O1 -0.3770620000 2 O1_0 O 0.1298426755 0.5169323610 0.2183039985 O1 -0.3770620000 2 C5_0 C -0.4779114609 0.4290873213 0.0126939063 C3 -0.1201610000 2 H4_0 H -0.2195128069 0.4882060371 0.0304935194 H 0.1201610000 0 H6_0 H -0.7095035430 0.3685123646 0.0364618746 H 0.1201610000 0 H5_0 H -0.6007487846 0.4357966955 -0.0956411344 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2642 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3555713645 _cell_length_b 18.2221038723 _cell_length_c 8.4468168079 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.9039355634 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2786668861 0.3399221609 0.1104907629 S2 -0.0456008000 3 C8_0 C -0.3287522496 0.4270956863 0.1611695819 C3 0.4517458000 2 C11_0 C -0.4608349182 0.3022374284 0.1345347952 C3 0.0995224000 2 N0_0 N -0.2230438169 0.4854450841 0.1607211157 N -0.5066723000 2 C9_0 C -0.4835766026 0.4268183881 0.1947494192 C3 -0.4854364000 2 C1_0 C -0.4940905604 0.2219868251 0.1099793010 C4 -0.1639421000 3 C10_0 C -0.5564627137 0.3550522866 0.1800210516 C3 -0.1193350000 2 C2_0 C -0.1756774683 0.5378496103 0.2815761497 C3 0.4659746000 2 H0_0 H -0.1704077987 0.4912995617 0.0649562973 H 0.3325750000 0 C0_0 C -0.5635429447 0.4906741140 0.2296175820 C2 0.5043514000 1 H1_0 H -0.4043682456 0.1886396184 0.2013389975 H 0.0677642000 0 H2_0 H -0.4876507270 0.2036028322 -0.0121081192 H 0.0677642000 0 H3_0 H -0.6190604709 0.2094778621 0.1207478833 H 0.0677642000 0 H8_0 H -0.6772566084 0.3437929332 0.2001330149 H 0.1201610000 0 C3_0 C -0.0936946698 0.6040611853 0.2571933694 C3 -0.3694294000 2 C7_0 C -0.2027877184 0.5275854086 0.4380541022 C3 -0.1393062000 2 N2_0 N -0.6334529579 0.5430198382 0.2560036025 N -0.4826460000 1 N1_0 N -0.0586771338 0.6209214545 0.1043093081 N 0.6580224000 2 C4_0 C -0.0461559921 0.6567217717 0.3832952111 C3 -0.0094750000 2 C6_0 C -0.1518674473 0.5791036159 0.5613566932 C3 -0.1201610000 2 H7_0 H -0.2598360136 0.4767970417 0.4633117072 H 0.1201610000 0 O0_0 O -0.0765020676 0.5713269515 -0.0040818310 O1 -0.3770620000 2 O1_0 O -0.0130773576 0.6841088840 0.0804212053 O1 -0.3770620000 2 C5_0 C -0.0747582977 0.6447568303 0.5345169534 C3 -0.1201610000 2 H4_0 H 0.0140209114 0.7066386298 0.3584616533 H 0.1201610000 0 H6_0 H -0.1685369648 0.5674882526 0.6823015601 H 0.1201610000 0 H5_0 H -0.0369533628 0.6857820958 0.6309458113 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2643 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.5132055267 _cell_length_b 10.3243158465 _cell_length_c 11.1305583370 _cell_angle_alpha 90.0000000000 _cell_angle_beta 89.0457756823 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7535758708 0.3598918704 0.8631830750 S2 -0.0456008000 3 C8_0 C -0.7796167720 0.4729526190 0.9751739320 C3 0.4517458000 2 C11_0 C -0.8559232857 0.4364342048 0.7649648644 C3 0.0995224000 2 N0_0 N -0.7332910390 0.4714070762 1.0898039450 N -0.5066723000 2 C9_0 C -0.8655983134 0.5672298973 0.9360571703 C3 -0.4854364000 2 C1_0 C -0.8743401634 0.3845500142 0.6418828813 C4 -0.1639421000 3 C10_0 C -0.9079774291 0.5450650414 0.8168855825 C3 -0.1193350000 2 C2_0 C -0.6262433692 0.4167276365 1.1363322195 C3 0.4659746000 2 H0_0 H -0.7827398224 0.5247025307 1.1544802192 H 0.3325750000 0 C0_0 C -0.8998650350 0.6728720786 1.0103781414 C2 0.5043514000 1 H1_0 H -0.7998704135 0.4197826332 0.5788058218 H 0.0677642000 0 H2_0 H -0.9664823519 0.4164243863 0.6079149766 H 0.0677642000 0 H3_0 H -0.8724452621 0.2782071033 0.6401268784 H 0.0677642000 0 H8_0 H -0.9711748150 0.6096155615 0.7689001562 H 0.1201610000 0 C3_0 C -0.5990089177 0.4313461978 1.2614337101 C3 -0.3694294000 2 C7_0 C -0.5371040029 0.3459099563 1.0660151461 C3 -0.1393062000 2 N2_0 N -0.9242632332 0.7587463981 1.0754887286 N -0.4826460000 1 N1_0 N -0.6836058979 0.4961522818 1.3435037632 N 0.6580224000 2 C4_0 C -0.4857698473 0.3820636246 1.3092499492 C3 -0.0094750000 2 C6_0 C -0.4274751310 0.2964527974 1.1153702500 C3 -0.1201610000 2 H7_0 H -0.5533970001 0.3327395475 0.9705393486 H 0.1201610000 0 O0_0 O -0.7823688654 0.5516902052 1.3040766844 O1 -0.3770620000 2 O1_0 O -0.6590881418 0.4968131895 1.4530026833 O1 -0.3770620000 2 C5_0 C -0.4001306481 0.3150142877 1.2375539505 C3 -0.1201610000 2 H4_0 H -0.4674746966 0.4008189019 1.4035326574 H 0.1201610000 0 H6_0 H -0.3605004434 0.2435622307 1.0578783976 H 0.1201610000 0 H5_0 H -0.3114246699 0.2794844602 1.2744246716 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2644 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.9559452144 _cell_length_b 7.1520341764 _cell_length_c 21.9452194522 _cell_angle_alpha 90.0000000000 _cell_angle_beta 133.2832836837 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0902391364 1.3649888251 -0.9099764027 S2 -0.0456008000 3 C8_0 C -0.1742058015 1.4115528134 -1.0155319756 C3 0.4517458000 2 C11_0 C -0.1489708020 1.4490393940 -0.8861971312 C3 0.0995224000 2 N0_0 N -0.1772868562 1.3674512134 -1.0783039889 N -0.5066723000 2 C9_0 C -0.2454485091 1.4908197438 -1.0310357441 C3 -0.4854364000 2 C1_0 C -0.1104912831 1.4489976784 -0.7986469810 C4 -0.1639421000 3 C10_0 C -0.2297081345 1.5108652863 -0.9569463856 C3 -0.1193350000 2 C2_0 C -0.1147719325 1.3031584638 -1.0771125205 C3 0.4659746000 2 H0_0 H -0.2375933147 1.3818159885 -1.1390899779 H 0.3325750000 0 C0_0 C -0.3250712519 1.5342807813 -1.1123174389 C2 0.5043514000 1 H1_0 H -0.1622970169 1.4784756664 -0.7993030337 H 0.0677642000 0 H2_0 H -0.0606382702 1.5589295774 -0.7610017052 H 0.0677642000 0 H3_0 H -0.0811271052 1.3132130796 -0.7679827626 H 0.0677642000 0 H8_0 H -0.2772051764 1.5696987569 -0.9564306934 H 0.1201610000 0 C3_0 C -0.1377288592 1.2605173640 -1.1541062345 C3 -0.3694294000 2 C7_0 C -0.0259075531 1.2785611730 -1.0025395509 C3 -0.1393062000 2 N2_0 N -0.3911367619 1.5660652065 -1.1807057887 N -0.4826460000 1 N1_0 N -0.2254269850 1.2806566758 -1.2345220904 N 0.6580224000 2 C4_0 C -0.0741629189 1.1960816099 -1.1538160686 C3 -0.0094750000 2 C6_0 C 0.0359128640 1.2159384655 -1.0035426953 C3 -0.1201610000 2 H7_0 H -0.0043943437 1.3123069280 -0.9425295657 H 0.1201610000 0 O0_0 O -0.2866645184 1.3270602447 -1.2384572292 O1 -0.3770620000 2 O1_0 O -0.2402142649 1.2520210355 -1.2993091988 O1 -0.3770620000 2 C5_0 C 0.0120797811 1.1737667937 -1.0793527224 C3 -0.1201610000 2 H4_0 H -0.0942932091 1.1627598598 -1.2133499250 H 0.1201610000 0 H6_0 H 0.1036538890 1.2008223703 -0.9438772705 H 0.1201610000 0 H5_0 H 0.0600766644 1.1237131381 -1.0808535561 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2645 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 31.2553763102 _cell_length_b 4.3304374375 _cell_length_c 17.6290635517 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.2809964257 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6253854406 0.8428508776 -0.1321057178 S2 -0.0456008000 3 C8_0 C 0.6188268803 0.6314523106 -0.2140474246 C3 0.4517458000 2 C11_0 C 0.5707736671 0.9027056634 -0.1184002052 C3 0.0995224000 2 N0_0 N 0.6537845748 0.5144654204 -0.2546252643 N -0.5066723000 2 C9_0 C 0.5754508264 0.6084481383 -0.2298009057 C3 -0.4854364000 2 C1_0 C 0.5529387316 1.0766110819 -0.0514240501 C4 -0.1639421000 3 C10_0 C 0.5485939462 0.7670237161 -0.1753755646 C3 -0.1193350000 2 C2_0 C 0.6643592504 0.5835560277 -0.3290110985 C3 0.4659746000 2 H0_0 H 0.6769973480 0.3925222857 -0.2275015836 H 0.3325750000 0 C0_0 C 0.5602689605 0.4364147025 -0.2916303522 C2 0.5043514000 1 H1_0 H 0.5529940762 0.9376432024 0.0008963040 H 0.0677642000 0 H2_0 H 0.5197914230 1.1419414962 -0.0624937772 H 0.0677642000 0 H3_0 H 0.5710247886 1.2888232720 -0.0407455939 H 0.0677642000 0 H8_0 H 0.5139134717 0.7769941375 -0.1778072505 H 0.1201610000 0 C3_0 C 0.7014653860 0.4582344673 -0.3667276453 C3 -0.3694294000 2 C7_0 C 0.6394489537 0.7910256514 -0.3709160547 C3 -0.1393062000 2 N2_0 N 0.5479588211 0.2918878150 -0.3427105305 N -0.4826460000 1 N1_0 N 0.7298068806 0.2476304660 -0.3298439137 N 0.6580224000 2 C4_0 C 0.7115445975 0.5338762659 -0.4425585822 C3 -0.0094750000 2 C6_0 C 0.6501636345 0.8637634307 -0.4453952678 C3 -0.1201610000 2 H7_0 H 0.6118111883 0.9011138053 -0.3434723591 H 0.1201610000 0 O0_0 O 0.7195978914 0.1519833392 -0.2644817739 O1 -0.3770620000 2 O1_0 O 0.7633925342 0.1642928200 -0.3639525758 O1 -0.3770620000 2 C5_0 C 0.6860163670 0.7319163013 -0.4827182434 C3 -0.1201610000 2 H4_0 H 0.7401266780 0.4324035556 -0.4685747577 H 0.1201610000 0 H6_0 H 0.6306094947 1.0326963978 -0.4742869443 H 0.1201610000 0 H5_0 H 0.6941299612 0.7863659159 -0.5417015416 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2646 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.2852471098 _cell_length_b 23.0384740367 _cell_length_c 7.0250842599 _cell_angle_alpha 90.0000000000 _cell_angle_beta 68.9082965837 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4854151567 -0.1975929207 -1.0036929855 S2 -0.0456008000 3 C8_0 C 0.6632259498 -0.2360610487 -1.0020593551 C3 0.4517458000 2 C11_0 C 0.5798294578 -0.1310488368 -0.9917172930 C3 0.0995224000 2 N0_0 N 0.6806558466 -0.2951035892 -0.9990514859 N -0.5066723000 2 C9_0 C 0.7933934135 -0.1978089530 -0.9958980167 C3 -0.4854364000 2 C1_0 C 0.4832144978 -0.0764095555 -0.9904706107 C4 -0.1639421000 3 C10_0 C 0.7427407269 -0.1383550765 -0.9886464930 C3 -0.1193350000 2 C2_0 C 0.5711581322 -0.3397818125 -0.9965668037 C3 0.4659746000 2 H0_0 H 0.7924697517 -0.3103298816 -0.9818492699 H 0.3325750000 0 C0_0 C 0.9544942755 -0.2176603892 -0.9971778006 C2 0.5043514000 1 H1_0 H 0.3534640427 -0.0766104434 -0.8715373911 H 0.0677642000 0 H2_0 H 0.4659651967 -0.0689341567 -1.1366831994 H 0.0677642000 0 H3_0 H 0.5527681984 -0.0391369807 -0.9603776778 H 0.0677642000 0 H8_0 H 0.8264626658 -0.1025196821 -0.9830749344 H 0.1201610000 0 C3_0 C 0.6154538522 -0.3982086727 -0.9625528135 C3 -0.3694294000 2 C7_0 C 0.4109018691 -0.3319397052 -1.0221257838 C3 -0.1393062000 2 N2_0 N 1.0880693232 -0.2356345638 -1.0014146688 N -0.4826460000 1 N1_0 N 0.7667827542 -0.4118470117 -0.9180065828 N 0.6580224000 2 C4_0 C 0.5074420695 -0.4451512679 -0.9653831737 C3 -0.0094750000 2 C6_0 C 0.3053971205 -0.3784996282 -1.0211018678 C3 -0.1201610000 2 H7_0 H 0.3665024466 -0.2888080649 -1.0427971215 H 0.1201610000 0 O0_0 O 0.8794489814 -0.3726703511 -0.9369562847 O1 -0.3770620000 2 O1_0 O 0.7852341026 -0.4616990220 -0.8600633113 O1 -0.3770620000 2 C5_0 C 0.3543332955 -0.4357032617 -0.9964912531 C3 -0.1201610000 2 H4_0 H 0.5497828553 -0.4884589897 -0.9428358576 H 0.1201610000 0 H6_0 H 0.1820075193 -0.3702918983 -1.0386585120 H 0.1201610000 0 H5_0 H 0.2711710627 -0.4720459547 -0.9996037546 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2647 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.9837832755 _cell_length_b 9.6026898016 _cell_length_c 16.5941681720 _cell_angle_alpha 90.0000000000 _cell_angle_beta 57.8323737265 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8569853093 0.0952540036 -0.1269425553 S2 -0.0456008000 3 C8_0 C -0.8021068862 0.1205155550 -0.2426889277 C3 0.4517458000 2 C11_0 C -0.9258377509 0.2659655327 -0.0942481306 C3 0.0995224000 2 N0_0 N -0.7402361951 0.0224738186 -0.3136151240 N -0.5066723000 2 C9_0 C -0.8383466382 0.2586984874 -0.2545518562 C3 -0.4854364000 2 C1_0 C -0.9888726950 0.3140525351 0.0042971716 C4 -0.1639421000 3 C10_0 C -0.9080140694 0.3394369080 -0.1696223926 C3 -0.1193350000 2 C2_0 C -0.6868012854 -0.1124533398 -0.3180471354 C3 0.4659746000 2 H0_0 H -0.7324739868 0.0510266939 -0.3759227135 H 0.3325750000 0 C0_0 C -0.8116959694 0.3109204395 -0.3406468146 C2 0.5043514000 1 H1_0 H -1.0342567313 0.2271890328 0.0546458692 H 0.0677642000 0 H2_0 H -1.0977405665 0.3877705448 0.0280701481 H 0.0677642000 0 H3_0 H -0.8826059865 0.3658039064 0.0070656850 H 0.0677642000 0 H8_0 H -0.9424666033 0.4488369468 -0.1658142450 H 0.1201610000 0 C3_0 C -0.6477731575 -0.1994648309 -0.3974125843 C3 -0.3694294000 2 C7_0 C -0.6674733374 -0.1737566673 -0.2467207102 C3 -0.1393062000 2 N2_0 N -0.7907939871 0.3557075392 -0.4116581283 N -0.4826460000 1 N1_0 N -0.6484267045 -0.1489391257 -0.4783235160 N 0.6580224000 2 C4_0 C -0.6045562127 -0.3404843214 -0.3993333180 C3 -0.0094750000 2 C6_0 C -0.6204180648 -0.3122182937 -0.2511852548 C3 -0.1201610000 2 H7_0 H -0.6870698019 -0.1110658494 -0.1872450538 H 0.1201610000 0 O0_0 O -0.6108514303 -0.2289642862 -0.5456952373 O1 -0.3770620000 2 O1_0 O -0.6853474124 -0.0218581520 -0.4809378434 O1 -0.3770620000 2 C5_0 C -0.5918200885 -0.3975315971 -0.3269118929 C3 -0.1201610000 2 H4_0 H -0.5816712778 -0.4024043695 -0.4596112589 H 0.1201610000 0 H6_0 H -0.6062725417 -0.3533131316 -0.1943070686 H 0.1201610000 0 H5_0 H -0.5576611638 -0.5069369753 -0.3297299672 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2648 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2/c' _symmetry_Int_Tables_number 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 _cell_length_a 10.4586894669 _cell_length_b 8.4768437058 _cell_length_c 13.5769851663 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.3930867856 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6265375771 0.8821494293 0.1444658782 S2 -0.0456008000 3 C8_0 C -0.6553030170 1.0748753783 0.1075985580 C3 0.4517458000 2 C11_0 C -0.7881559427 0.8321770114 0.1312425968 C3 0.0995224000 2 N0_0 N -0.5675683003 1.1951044177 0.1051487795 N -0.5066723000 2 C9_0 C -0.7866884846 1.0971055391 0.0826971112 C3 -0.4854364000 2 C1_0 C -0.8317515431 0.6702861338 0.1551248896 C4 -0.1639421000 3 C10_0 C -0.8604155888 0.9586749036 0.0981078954 C3 -0.1193350000 2 C2_0 C -0.4362739962 1.1974595695 0.1199860056 C3 0.4659746000 2 H0_0 H -0.6041083041 1.3079686917 0.0946362886 H 0.3325750000 0 C0_0 C -0.8368312541 1.2370294482 0.0392313361 C2 0.5043514000 1 H1_0 H -0.7819462409 0.5802019346 0.1145239762 H 0.0677642000 0 H2_0 H -0.9346910017 0.6587521940 0.1340033327 H 0.0677642000 0 H3_0 H -0.8133129489 0.6446884374 0.2343465474 H 0.0677642000 0 H8_0 H -0.9638791735 0.9526696867 0.0829493165 H 0.1201610000 0 C3_0 C -0.3682147390 1.3447840904 0.1269722208 C3 -0.3694294000 2 C7_0 C -0.3614360953 1.0586939515 0.1286348786 C3 -0.1393062000 2 N2_0 N -0.8775504859 1.3510486648 -0.0006655069 N -0.4826460000 1 N1_0 N -0.4321202367 1.4945367363 0.1211202893 N 0.6580224000 2 C4_0 C -0.2336183983 1.3482637284 0.1402830344 C3 -0.0094750000 2 C6_0 C -0.2292609376 1.0651201342 0.1447106667 C3 -0.1201610000 2 H7_0 H -0.4072129559 0.9436526653 0.1212400530 H 0.1201610000 0 O0_0 O -0.5535880929 1.4980971101 0.1047761125 O1 -0.3770620000 2 O1_0 O -0.3684952615 1.6181812954 0.1322218844 O1 -0.3770620000 2 C5_0 C -0.1640354250 1.2099334728 0.1505193586 C3 -0.1201610000 2 H4_0 H -0.1863045826 1.4624603139 0.1398843281 H 0.1201610000 0 H6_0 H -0.1763020809 0.9544273980 0.1519232250 H 0.1201610000 0 H5_0 H -0.0598363399 1.2144033326 0.1610493721 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2649 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 19.7508289761 _cell_length_b 9.2332828579 _cell_length_c 14.2877138696 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.4324748855 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0933510520 1.0429803450 -0.7707524179 S2 -0.0456008000 3 C8_0 C 0.1253825114 1.2123466514 -0.7850422743 C3 0.4517458000 2 C11_0 C 0.1593571020 1.0215202537 -0.6494408987 C3 0.0995224000 2 N0_0 N 0.1033306858 1.2903806571 -0.8735250843 N -0.5066723000 2 C9_0 C 0.1846018219 1.2513987673 -0.6971249950 C3 -0.4854364000 2 C1_0 C 0.1619109499 0.8868629863 -0.5904214321 C4 -0.1639421000 3 C10_0 C 0.2037996161 1.1406543667 -0.6215196176 C3 -0.1193350000 2 C2_0 C 0.0385622980 1.2876935934 -0.9553952980 C3 0.4659746000 2 H0_0 H 0.1419471261 1.3546228707 -0.8859625596 H 0.3325750000 0 C0_0 C 0.2192786421 1.3875584964 -0.6857216572 C2 0.5043514000 1 H1_0 H 0.2030460616 0.8985171592 -0.5132645729 H 0.0677642000 0 H2_0 H 0.1763844878 0.7911558006 -0.6248663998 H 0.0677642000 0 H3_0 H 0.1086835602 0.8652056838 -0.5852241631 H 0.0677642000 0 H8_0 H 0.2500023407 1.1475855264 -0.5493422786 H 0.1201610000 0 C3_0 C 0.0310839586 1.3602233445 -1.0474706996 C3 -0.3694294000 2 C7_0 C -0.0245956654 1.2180562439 -0.9531903720 C3 -0.1393062000 2 N2_0 N 0.2472874864 1.5015155203 -0.6756424181 N -0.4826460000 1 N1_0 N 0.0906090263 1.4379754070 -1.0590273743 N 0.6580224000 2 C4_0 C -0.0362528114 1.3612652167 -1.1309176359 C3 -0.0094750000 2 C6_0 C -0.0901362357 1.2197665301 -1.0362029735 C3 -0.1201610000 2 H7_0 H -0.0223944471 1.1675503267 -0.8832632192 H 0.1201610000 0 O0_0 O 0.1520118246 1.4435424007 -0.9853750959 O1 -0.3770620000 2 O1_0 O 0.0807346516 1.4982379524 -1.1410732362 O1 -0.3770620000 2 C5_0 C -0.0966654497 1.2916589211 -1.1259286953 C3 -0.1201610000 2 H4_0 H -0.0395013411 1.4196300172 -1.1986504159 H 0.1201610000 0 H6_0 H -0.1374605970 1.1656841851 -1.0306401092 H 0.1201610000 0 H5_0 H -0.1489833597 1.2958390627 -1.1900761410 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2650 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 8.9908041234 _cell_length_b 10.8929140791 _cell_length_c 12.6104371145 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8212091285 0.7073269960 0.8518405199 S2 -0.0456008000 3 C8_0 C 0.6346167098 0.7408193829 0.8695785991 C3 0.4517458000 2 C11_0 C 0.8719071277 0.8613536900 0.8478885360 C3 0.0995224000 2 N0_0 N 0.5190355347 0.6588431143 0.8760565898 N -0.5066723000 2 C9_0 C 0.6139431209 0.8683753457 0.8720165834 C3 -0.4854364000 2 C1_0 C 1.0298571140 0.8978182054 0.8318617019 C4 -0.1639421000 3 C10_0 C 0.7497785619 0.9348811829 0.8597837149 C3 -0.1193350000 2 C2_0 C 0.5160995022 0.5337781163 0.8877963513 C3 0.4659746000 2 H0_0 H 0.4124583397 0.6946646320 0.8716668926 H 0.3325750000 0 C0_0 C 0.4745997652 0.9259710624 0.8827455590 C2 0.5043514000 1 H1_0 H 1.0689597584 0.8740547742 0.7518488825 H 0.0677642000 0 H2_0 H 1.1049708673 0.8529748929 0.8882866838 H 0.0677642000 0 H3_0 H 1.0415842784 0.9973665959 0.8414599614 H 0.0677642000 0 H8_0 H 0.7554497542 1.0346758236 0.8595229317 H 0.1201610000 0 C3_0 C 0.3768577905 0.4695686094 0.8930750930 C3 -0.3694294000 2 C7_0 C 0.6462195578 0.4618212057 0.8971572147 C3 -0.1393062000 2 N2_0 N 0.3609006337 0.9778388221 0.8899310032 N -0.4826460000 1 N1_0 N 0.2355721665 0.5307900704 0.8873537544 N 0.6580224000 2 C4_0 C 0.3726939813 0.3412218437 0.9041029100 C3 -0.0094750000 2 C6_0 C 0.6392987548 0.3356933718 0.9082127073 C3 -0.1201610000 2 H7_0 H 0.7547593324 0.5055562818 0.8982660840 H 0.1201610000 0 O0_0 O 0.1191860802 0.4710256443 0.9010837931 O1 -0.3770620000 2 O1_0 O 0.2320988543 0.6451342757 0.8681978490 O1 -0.3770620000 2 C5_0 C 0.5022369286 0.2736815815 0.9112066180 C3 -0.1201610000 2 H4_0 H 0.2643096268 0.2969602850 0.9051773643 H 0.1201610000 0 H6_0 H 0.7432200187 0.2847265366 0.9150418165 H 0.1201610000 0 H5_0 H 0.4963431660 0.1744152624 0.9193479666 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2651 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.4571860700 _cell_length_b 7.9227904802 _cell_length_c 23.0404524223 _cell_angle_alpha 90.0000000000 _cell_angle_beta 81.6777714334 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3340899103 0.6255556674 0.6089568622 S2 -0.0456008000 3 C8_0 C 0.3904833609 0.4301154590 0.6089743438 C3 0.4517458000 2 C11_0 C 0.3538692073 0.6696820972 0.6802068493 C3 0.0995224000 2 N0_0 N 0.3988372473 0.3130736386 0.5648223528 N -0.5066723000 2 C9_0 C 0.4245970251 0.4010157065 0.6629209008 C3 -0.4854364000 2 C1_0 C 0.3190529383 0.8336301923 0.7079709186 C4 -0.1639421000 3 C10_0 C 0.4017197808 0.5381889778 0.7029844763 C3 -0.1193350000 2 C2_0 C 0.3825413851 0.3246724947 0.5076406604 C3 0.4659746000 2 H0_0 H 0.4142242670 0.1899505889 0.5757495206 H 0.3325750000 0 C0_0 C 0.4822677473 0.2575446241 0.6723699880 C2 0.5043514000 1 H1_0 H 0.2370966334 0.8349379670 0.7210219158 H 0.0677642000 0 H2_0 H 0.3390762396 0.9399653906 0.6779412738 H 0.0677642000 0 H3_0 H 0.3546990059 0.8565931917 0.7471925724 H 0.0677642000 0 H8_0 H 0.4214273450 0.5391375697 0.7471024479 H 0.1201610000 0 C3_0 C 0.3786877704 0.1750891634 0.4730083381 C3 -0.3694294000 2 C7_0 C 0.3691924586 0.4801442159 0.4798491632 C3 -0.1393062000 2 N2_0 N 0.5329861855 0.1399488710 0.6778094340 N -0.4826460000 1 N1_0 N 0.3841894772 0.0094140169 0.4971123648 N 0.6580224000 2 C4_0 C 0.3662216762 0.1846949709 0.4135703371 C3 -0.0094750000 2 C6_0 C 0.3539881232 0.4868395755 0.4217313007 C3 -0.1201610000 2 H7_0 H 0.3729781457 0.5986364125 0.5032611811 H 0.1201610000 0 O0_0 O 0.4043693207 -0.0071349966 0.5489829305 O1 -0.3770620000 2 O1_0 O 0.3683046274 -0.1156687905 0.4671275769 O1 -0.3770620000 2 C5_0 C 0.3531203730 0.3392521088 0.3880109004 C3 -0.1201610000 2 H4_0 H 0.3680485388 0.0677942774 0.3886219263 H 0.1201610000 0 H6_0 H 0.3445614048 0.6102848667 0.4023651808 H 0.1201610000 0 H5_0 H 0.3427038659 0.3458047019 0.3420607064 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2652 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1490441314 _cell_length_b 32.5101397871 _cell_length_c 9.2569585338 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.8373352096 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0163034279 0.8738108901 0.2887201275 S2 -0.0456008000 3 C8_0 C -1.2974839721 0.8680722428 0.4645452274 C3 0.4517458000 2 C11_0 C -0.9774734534 0.8210967971 0.2580244821 C3 0.0995224000 2 N0_0 N -1.4375698251 0.9025523293 0.5448630937 N -0.5066723000 2 C9_0 C -1.3548110823 0.8263665913 0.4984989699 C3 -0.4854364000 2 C1_0 C -0.7594005622 0.8039866306 0.1142714093 C4 -0.1639421000 3 C10_0 C -1.1685629521 0.8000509378 0.3803100338 C3 -0.1193350000 2 C2_0 C -1.4518283222 0.9119837233 0.6910105854 C3 0.4659746000 2 H0_0 H -1.5221747354 0.9262629476 0.4910496062 H 0.3325750000 0 C0_0 C -1.5909487849 0.8118832978 0.6296301993 C2 0.5043514000 1 H1_0 H -0.4918863437 0.8092311555 0.1035182563 H 0.0677642000 0 H2_0 H -0.8130710419 0.8172867272 0.0143328640 H 0.0677642000 0 H3_0 H -0.7993095883 0.7706982999 0.1124710297 H 0.0677642000 0 H8_0 H -1.1802595366 0.7665965978 0.3850544128 H 0.1201610000 0 C3_0 C -1.6028223710 0.9492785837 0.7591484749 C3 -0.3694294000 2 C7_0 C -1.3108433363 0.8860203025 0.7794653643 C3 -0.1393062000 2 N2_0 N -1.7916370499 0.7999220880 0.7370001458 N -0.4826460000 1 N1_0 N -1.7482000165 0.9787868973 0.6794862525 N 0.6580224000 2 C4_0 C -1.6158353534 0.9586617035 0.9085518411 C3 -0.0094750000 2 C6_0 C -1.3224865045 0.8961668478 0.9259083730 C3 -0.1201610000 2 H7_0 H -1.1847328994 0.8579155703 0.7306344267 H 0.1201610000 0 O0_0 O -1.7615762414 0.9702879767 0.5485966724 O1 -0.3770620000 2 O1_0 O -1.8579616296 1.0118860014 0.7420864229 O1 -0.3770620000 2 C5_0 C -1.4781363655 0.9324871977 0.9928976706 C3 -0.1201610000 2 H4_0 H -1.7376368091 0.9870987791 0.9558389293 H 0.1201610000 0 H6_0 H -1.2040171898 0.8755985725 0.9889298883 H 0.1201610000 0 H5_0 H -1.4872597211 0.9404089871 1.1082538538 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2653 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.8354096848 _cell_length_b 7.8690218885 _cell_length_c 22.0733166524 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.8065569267 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1722389631 0.6728198574 0.6737185431 S2 -0.0456008000 3 C8_0 C 0.1498500385 0.4680786872 0.6478801034 C3 0.4517458000 2 C11_0 C 0.1401681249 0.6272294360 0.7454026609 C3 0.0995224000 2 N0_0 N 0.1529565069 0.4174308707 0.5882308553 N -0.5066723000 2 C9_0 C 0.1171314465 0.3685515242 0.6937099013 C3 -0.4854364000 2 C1_0 C 0.1394913865 0.7646885782 0.7919873802 C4 -0.1639421000 3 C10_0 C 0.1134006856 0.4601272920 0.7493090478 C3 -0.1193350000 2 C2_0 C 0.2186534806 0.4701241718 0.5501542296 C3 0.4659746000 2 H0_0 H 0.0927638864 0.3588709926 0.5655582465 H 0.3325750000 0 C0_0 C 0.0876070689 0.1981328393 0.6836112121 C2 0.5043514000 1 H1_0 H 0.1711897426 0.8824274003 0.7766338579 H 0.0677642000 0 H2_0 H 0.1803281944 0.7260066654 0.8354545554 H 0.0677642000 0 H3_0 H 0.0646694557 0.7934476281 0.8008485134 H 0.0677642000 0 H8_0 H 0.0906728544 0.4043599775 0.7904024825 H 0.1201610000 0 C3_0 C 0.1955246654 0.4688842859 0.4853891008 C3 -0.3694294000 2 C7_0 C 0.3124241863 0.5280880205 0.5733539086 C3 -0.1393062000 2 N2_0 N 0.0614530171 0.0581496645 0.6738091869 N -0.4826460000 1 N1_0 N 0.1006047092 0.4221532173 0.4570297108 N 0.6580224000 2 C4_0 C 0.2638082290 0.5220701245 0.4469825363 C3 -0.0094750000 2 C6_0 C 0.3789002253 0.5786321314 0.5348685834 C3 -0.1201610000 2 H7_0 H 0.3330798647 0.5294494123 0.6224712782 H 0.1201610000 0 O0_0 O 0.0458026933 0.3357559106 0.4870922732 O1 -0.3770620000 2 O1_0 O 0.0741412518 0.4691719856 0.4036538602 O1 -0.3770620000 2 C5_0 C 0.3553263297 0.5756624415 0.4711262122 C3 -0.1201610000 2 H4_0 H 0.2423676110 0.5195272394 0.3979609476 H 0.1201610000 0 H6_0 H 0.4511213005 0.6185522464 0.5547700880 H 0.1201610000 0 H5_0 H 0.4084005203 0.6149486856 0.4412356115 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2654 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 16.0648474740 _cell_length_b 4.2685431377 _cell_length_c 17.7008349799 _cell_angle_alpha 90.0000000000 _cell_angle_beta 88.5536906104 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2531621093 0.5611480453 0.8667359012 S2 -0.0456008000 3 C8_0 C -0.2592152614 0.3725800084 0.7806061087 C3 0.4517458000 2 C11_0 C -0.3607570091 0.5875908078 0.8783818928 C3 0.0995224000 2 N0_0 N -0.1879395199 0.2783739343 0.7418021382 N -0.5066723000 2 C9_0 C -0.3424583245 0.3354827160 0.7615178416 C3 -0.4854364000 2 C1_0 C -0.4006984290 0.7317719570 0.9471566601 C4 -0.1639421000 3 C10_0 C -0.3992148100 0.4597986685 0.8174596370 C3 -0.1193350000 2 C2_0 C -0.1680900139 0.3419546251 0.6673520095 C3 0.4659746000 2 H0_0 H -0.1417577481 0.1628586480 0.7696820182 H 0.3325750000 0 C0_0 C -0.3681805639 0.1795710820 0.6958140532 C2 0.5043514000 1 H1_0 H -0.3793534423 0.9734735776 0.9558985228 H 0.0677642000 0 H2_0 H -0.3882936657 0.5998385634 0.9990866634 H 0.0677642000 0 H3_0 H -0.4683435537 0.7373233328 0.9399437735 H 0.0677642000 0 H8_0 H -0.4665912052 0.4484043622 0.8132670654 H 0.1201610000 0 C3_0 C -0.0949393353 0.2187195454 0.6308741406 C3 -0.3694294000 2 C7_0 C -0.2181508373 0.5416654834 0.6240841642 C3 -0.1393062000 2 N2_0 N -0.3899775813 0.0491165338 0.6415662185 N -0.4826460000 1 N1_0 N -0.0387960512 0.0123286400 0.6689205416 N 0.6580224000 2 C4_0 C -0.0757564686 0.2900279106 0.5550445436 C3 -0.0094750000 2 C6_0 C -0.1981926996 0.6081815701 0.5494131457 C3 -0.1201610000 2 H7_0 H -0.2727726771 0.6502484675 0.6503849563 H 0.1201610000 0 O0_0 O -0.0584037783 -0.0807244730 0.7342676926 O1 -0.3770620000 2 O1_0 O 0.0270454240 -0.0702891123 0.6357712506 O1 -0.3770620000 2 C5_0 C -0.1270956268 0.4799336676 0.5135305596 C3 -0.1201610000 2 H4_0 H -0.0192628805 0.1910466066 0.5300617761 H 0.1201610000 0 H6_0 H -0.2381085018 0.7693272525 0.5192613665 H 0.1201610000 0 H5_0 H -0.1116945445 0.5305779357 0.4545257317 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2655 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2504593604 _cell_length_b 20.4615804559 _cell_length_c 7.0812102591 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.1778373397 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.9807388165 0.5921339181 -0.6098490090 S2 -0.0456008000 3 C8_0 C -0.7973270137 0.6109712984 -0.6959481752 C3 0.4517458000 2 C11_0 C -1.0421618454 0.6729491760 -0.6085509786 C3 0.0995224000 2 N0_0 N -0.6743005637 0.5669047030 -0.7202765382 N -0.5066723000 2 C9_0 C -0.7846531515 0.6786151127 -0.7215816882 C3 -0.4854364000 2 C1_0 C -1.2053654947 0.6901426281 -0.5474897314 C4 -0.1639421000 3 C10_0 C -0.9245013951 0.7131458914 -0.6696893908 C3 -0.1193350000 2 C2_0 C -0.6839596348 0.5024834484 -0.7749255563 C3 0.4659746000 2 H0_0 H -0.5555700626 0.5830328457 -0.6990457870 H 0.3325750000 0 C0_0 C -0.6494445636 0.7087726537 -0.7941444045 C2 0.5043514000 1 H1_0 H -1.2661508666 0.6476151888 -0.4923143193 H 0.0677642000 0 H2_0 H -1.2866238212 0.7099294506 -0.6653250655 H 0.0677642000 0 H3_0 H -1.1942370417 0.7270235451 -0.4343937127 H 0.0677642000 0 H8_0 H -0.9360905362 0.7660230616 -0.6805373464 H 0.1201610000 0 C3_0 C -0.5395904344 0.4643664832 -0.7884649079 C3 -0.3694294000 2 C7_0 C -0.8340369873 0.4709222132 -0.8255825902 C3 -0.1393062000 2 N2_0 N -0.5384402231 0.7337607780 -0.8569011497 N -0.4826460000 1 N1_0 N -0.3789024296 0.4903441902 -0.7422109494 N 0.6580224000 2 C4_0 C -0.5492171973 0.3990747884 -0.8502969780 C3 -0.0094750000 2 C6_0 C -0.8404616356 0.4068087327 -0.8881211192 C3 -0.1201610000 2 H7_0 H -0.9474107051 0.4976266477 -0.8192256584 H 0.1201610000 0 O0_0 O -0.2582029616 0.4554272257 -0.7619206142 O1 -0.3770620000 2 O1_0 O -0.3637096508 0.5485498442 -0.6817703586 O1 -0.3770620000 2 C5_0 C -0.6979568680 0.3702987538 -0.9012719522 C3 -0.1201610000 2 H4_0 H -0.4365494769 0.3720045432 -0.8568960349 H 0.1201610000 0 H6_0 H -0.9594085332 0.3850232638 -0.9277579122 H 0.1201610000 0 H5_0 H -0.7019728024 0.3199640574 -0.9502372350 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2656 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.8981066248 _cell_length_b 13.7744343429 _cell_length_c 10.1879753717 _cell_angle_alpha 90.0000000000 _cell_angle_beta 114.5792267857 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4499495404 0.8255030747 0.4230778984 S2 -0.0456008000 3 C8_0 C -0.4645401169 0.7020248912 0.3903679558 C3 0.4517458000 2 C11_0 C -0.6002170359 0.8268713391 0.4698456083 C3 0.0995224000 2 N0_0 N -0.3680808206 0.6445174551 0.3601312841 N -0.5066723000 2 C9_0 C -0.5861426474 0.6644858679 0.4108886721 C3 -0.4854364000 2 C1_0 C -0.6494031430 0.9191978942 0.5128518646 C4 -0.1639421000 3 C10_0 C -0.6597433360 0.7360697244 0.4590257840 C3 -0.1193350000 2 C2_0 C -0.2577755519 0.6675453058 0.3172254995 C3 0.4659746000 2 H0_0 H -0.3711520224 0.5708508638 0.3786276276 H 0.3325750000 0 C0_0 C -0.6339899625 0.5678269702 0.3763461203 C2 0.5043514000 1 H1_0 H -0.6731482328 0.9761352699 0.4307528864 H 0.0677642000 0 H2_0 H -0.5656627288 0.9485505488 0.6144469613 H 0.0677642000 0 H3_0 H -0.7513003337 0.9065624518 0.5282260819 H 0.0677642000 0 H8_0 H -0.7543122162 0.7193628682 0.4832728944 H 0.1201610000 0 C3_0 C -0.1580125920 0.5942382352 0.3102458285 C3 -0.3694294000 2 C7_0 C -0.2372285917 0.7624523967 0.2766542947 C3 -0.1393062000 2 N2_0 N -0.6751011365 0.4882752347 0.3412529434 N -0.4826460000 1 N1_0 N -0.1671513729 0.4946969969 0.3480391789 N 0.6580224000 2 C4_0 C -0.0460045133 0.6170506179 0.2643390510 C3 -0.0094750000 2 C6_0 C -0.1269696146 0.7833697204 0.2311238172 C3 -0.1201610000 2 H7_0 H -0.3127532358 0.8206214373 0.2737672958 H 0.1201610000 0 O0_0 O -0.2790781316 0.4670801942 0.3682789406 O1 -0.3770620000 2 O1_0 O -0.0664064800 0.4370342260 0.3580680167 O1 -0.3770620000 2 C5_0 C -0.0305083492 0.7107652475 0.2238577355 C3 -0.1201610000 2 H4_0 H 0.0269028032 0.5586861271 0.2616241641 H 0.1201610000 0 H6_0 H -0.1181371655 0.8574155960 0.1981903486 H 0.1201610000 0 H5_0 H 0.0549729540 0.7285805653 0.1866967025 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2657 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2' _symmetry_Int_Tables_number 5 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z 3 x+1/2,y+1/2,z 4 -x+1/2,y+1/2,-z _cell_length_a 13.6078252305 _cell_length_b 8.4084360109 _cell_length_c 11.3125805577 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.0810989486 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3289698546 0.6385414724 -0.1788472947 S2 -0.0456008000 3 C8_0 C 0.3557296070 0.8077656058 -0.0945425345 C3 0.4517458000 2 C11_0 C 0.3121103211 0.7440133931 -0.3118123581 C3 0.0995224000 2 N0_0 N 0.3777714219 0.8166636001 0.0267959960 N -0.5066723000 2 C9_0 C 0.3504429456 0.9422101304 -0.1688327255 C3 -0.4854364000 2 C1_0 C 0.2833475717 0.6600405233 -0.4269559297 C4 -0.1639421000 3 C10_0 C 0.3265501980 0.9032172553 -0.2918017768 C3 -0.1193350000 2 C2_0 C 0.3946710730 0.7014697383 0.1127164797 C3 0.4659746000 2 H0_0 H 0.3845599262 0.9295303166 0.0637137165 H 0.3325750000 0 C0_0 C 0.3629493516 1.0985970670 -0.1249632984 C2 0.5043514000 1 H1_0 H 0.3310707906 0.5565435377 -0.4374848339 H 0.0677642000 0 H2_0 H 0.2900695470 0.7421236989 -0.5009956070 H 0.0677642000 0 H3_0 H 0.2065348661 0.6165021231 -0.4336071221 H 0.0677642000 0 H8_0 H 0.3206261436 0.9916448778 -0.3624650572 H 0.1201610000 0 C3_0 C 0.4126146076 0.7449384590 0.2362015918 C3 -0.3694294000 2 C7_0 C 0.3960680679 0.5372854075 0.0867318357 C3 -0.1393062000 2 N2_0 N 0.3708677061 1.2285540584 -0.0877666685 N -0.4826460000 1 N1_0 N 0.4122920787 0.9066177698 0.2761419432 N 0.6580224000 2 C4_0 C 0.4317470643 0.6281631068 0.3250784203 C3 -0.0094750000 2 C6_0 C 0.4152887091 0.4244265279 0.1755092532 C3 -0.1201610000 2 H7_0 H 0.3840017598 0.4943131964 -0.0045415108 H 0.1201610000 0 O0_0 O 0.4067809317 1.0178648301 0.1999414977 O1 -0.3770620000 2 O1_0 O 0.4171660758 0.9351557285 0.3848710846 O1 -0.3770620000 2 C5_0 C 0.4334793333 0.4688263576 0.2959656766 C3 -0.1201610000 2 H4_0 H 0.4455466306 0.6694474066 0.4166536309 H 0.1201610000 0 H6_0 H 0.4167391901 0.2995937932 0.1503669124 H 0.1201610000 0 H5_0 H 0.4486762520 0.3784988054 0.3648875610 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2658 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 18.0340624603 _cell_length_b 4.4279636188 _cell_length_c 30.5491114714 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.7983617678 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1308809008 0.2196207099 -0.1279805765 S2 -0.0456008000 3 C8_0 C 0.2125206889 0.4208227654 -0.1194425000 C3 0.4517458000 2 C11_0 C 0.1174210777 0.1887167745 -0.0721927005 C3 0.0995224000 2 N0_0 N 0.2516499411 0.5253106158 -0.1541900945 N -0.5066723000 2 C9_0 C 0.2286388273 0.4591070808 -0.0746645501 C3 -0.4854364000 2 C1_0 C 0.0512077200 0.0326272637 -0.0552843222 C4 -0.1639421000 3 C10_0 C 0.1742766816 0.3246781548 -0.0482196104 C3 -0.1193350000 2 C2_0 C 0.3238638374 0.4561450839 -0.1623280601 C3 0.4659746000 2 H0_0 H 0.2247377061 0.6455449109 -0.1789440675 H 0.3325750000 0 C0_0 C 0.2909859274 0.6242554127 -0.0582592567 C2 0.5043514000 1 H1_0 H 0.0437653301 -0.1939794402 -0.0694386413 H 0.0677642000 0 H2_0 H -0.0007168532 0.1583326692 -0.0621852509 H 0.0677642000 0 H3_0 H 0.0593222682 0.0064080055 -0.0196673194 H 0.0677642000 0 H8_0 H 0.1761779477 0.3391963922 -0.0126449721 H 0.1201610000 0 C3_0 C 0.3594709440 0.5805448669 -0.1988787378 C3 -0.3694294000 2 C7_0 C 0.3656602452 0.2502953242 -0.1357907802 C3 -0.1393062000 2 N2_0 N 0.3431012975 0.7621380421 -0.0455413679 N -0.4826460000 1 N1_0 N 0.3240973195 0.7998510443 -0.2277124887 N 0.6580224000 2 C4_0 C 0.4318681407 0.4951893427 -0.2080930635 C3 -0.0094750000 2 C6_0 C 0.4371329924 0.1695470759 -0.1455035492 C3 -0.1201610000 2 H7_0 H 0.3403330068 0.1468194450 -0.1078857228 H 0.1201610000 0 O0_0 O 0.2610136435 0.8965064103 -0.2190323315 O1 -0.3770620000 2 O1_0 O 0.3572246771 0.8897988353 -0.2601145509 O1 -0.3770620000 2 C5_0 C 0.4713372299 0.2910939708 -0.1819321575 C3 -0.1201610000 2 H4_0 H 0.4546908098 0.5988567226 -0.2366526050 H 0.1201610000 0 H6_0 H 0.4664180239 0.0036348215 -0.1247186520 H 0.1201610000 0 H5_0 H 0.5272106874 0.2232771888 -0.1898191170 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2659 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.3130792131 _cell_length_b 14.2412922459 _cell_length_c 8.3041933754 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.7056781143 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2275688304 0.0596515404 -0.0565808191 S2 -0.0456008000 3 C8_0 C -0.1192363222 0.1428536618 -0.1626343919 C3 0.4517458000 2 C11_0 C -0.3376360417 0.1435279533 0.0456162716 C3 0.0995224000 2 N0_0 N -0.0017967699 0.1170535584 -0.2742325057 N -0.5066723000 2 C9_0 C -0.1680029161 0.2329053691 -0.1197719303 C3 -0.4854364000 2 C1_0 C -0.4608027613 0.1165396942 0.1706874009 C4 -0.1639421000 3 C10_0 C -0.2922083324 0.2324670609 -0.0001464652 C3 -0.1193350000 2 C2_0 C 0.1235082806 0.1287761921 -0.2469130197 C3 0.4659746000 2 H0_0 H -0.0095473416 0.0705711375 -0.3658110781 H 0.3325750000 0 C0_0 C -0.1038127253 0.3154421803 -0.1923034958 C2 0.5043514000 1 H1_0 H -0.4372108605 0.0943527037 0.2875755532 H 0.0677642000 0 H2_0 H -0.5147811586 0.0583253972 0.1288806881 H 0.0677642000 0 H3_0 H -0.5283897426 0.1769280872 0.1972879802 H 0.0677642000 0 H8_0 H -0.3438562211 0.2965493809 0.0491324036 H 0.1201610000 0 C3_0 C 0.2395483957 0.0859162878 -0.3479906605 C3 -0.3694294000 2 C7_0 C 0.1439068383 0.1828830264 -0.1117886250 C3 -0.1393062000 2 N2_0 N -0.0519404280 0.3839248745 -0.2532098145 N -0.4826460000 1 N1_0 N 0.2332490739 0.0260699920 -0.4851575110 N 0.6580224000 2 C4_0 C 0.3660787640 0.0984729634 -0.3148697295 C3 -0.0094750000 2 C6_0 C 0.2687292895 0.1937003145 -0.0798409361 C3 -0.1201610000 2 H7_0 H 0.0578579998 0.2142821991 -0.0290133845 H 0.1201610000 0 O0_0 O 0.1304134218 0.0282764924 -0.5414299716 O1 -0.3770620000 2 O1_0 O 0.3299652507 -0.0261309014 -0.5448127522 O1 -0.3770620000 2 C5_0 C 0.3819226797 0.1521196751 -0.1822473194 C3 -0.1201610000 2 H4_0 H 0.4507963313 0.0646984252 -0.3963116478 H 0.1201610000 0 H6_0 H 0.2784707003 0.2346317148 0.0276569411 H 0.1201610000 0 H5_0 H 0.4804506176 0.1611765854 -0.1574851132 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2660 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'I b a 2' _symmetry_Int_Tables_number 45 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x+1/2,y+1/2,z+1/2 6 -x+1/2,-y+1/2,z+1/2 7 x,-y,z+1/2 8 -x,y,z+1/2 _cell_length_a 20.7669915740 _cell_length_b 7.0649924668 _cell_length_c 16.7754057275 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3805809611 -0.2250177181 0.1035419931 S2 -0.0456008000 3 C8_0 C 0.3580270345 -0.3076695376 0.1966869311 C3 0.4517458000 2 C11_0 C 0.3063359418 -0.2797182533 0.0612451033 C3 0.0995224000 2 N0_0 N 0.3926603065 -0.2949625068 0.2661036750 N -0.5066723000 2 C9_0 C 0.2947838151 -0.3762078170 0.1937674580 C3 -0.4854364000 2 C1_0 C 0.2940169093 -0.2455452304 -0.0249625987 C4 -0.1639421000 3 C10_0 C 0.2661149038 -0.3571860392 0.1168316577 C3 -0.1193350000 2 C2_0 C 0.4570862074 -0.2708259953 0.2793069468 C3 0.4659746000 2 H0_0 H 0.3671007989 -0.3044595713 0.3190347860 H 0.3325750000 0 C0_0 C 0.2628829401 -0.4529792713 0.2603991356 C2 0.5043514000 1 H1_0 H 0.3110924163 -0.1062110259 -0.0449215861 H 0.0677642000 0 H2_0 H 0.2421456475 -0.2521004448 -0.0368582364 H 0.0677642000 0 H3_0 H 0.3170658557 -0.3542908996 -0.0621898622 H 0.0677642000 0 H8_0 H 0.2171214372 -0.4013804180 0.1035683685 H 0.1201610000 0 C3_0 C 0.4815045765 -0.2549533763 0.3589860224 C3 -0.3694294000 2 C7_0 C 0.5026825782 -0.2615127134 0.2166902353 C3 -0.1393062000 2 N2_0 N 0.2356874429 -0.5187207862 0.3149205342 N -0.4826460000 1 N1_0 N 0.4407153963 -0.2627700665 0.4283345189 N 0.6580224000 2 C4_0 C 0.5476675939 -0.2288087846 0.3726703267 C3 -0.0094750000 2 C6_0 C 0.5675104862 -0.2353620341 0.2317138191 C3 -0.1201610000 2 H7_0 H 0.4870283965 -0.2781592184 0.1552090611 H 0.1201610000 0 O0_0 O 0.3809971688 -0.2934097415 0.4193185177 O1 -0.3770620000 2 O1_0 O 0.4647095949 -0.2383900957 0.4955692915 O1 -0.3770620000 2 C5_0 C 0.5907454165 -0.2179218332 0.3100833651 C3 -0.1201610000 2 H4_0 H 0.5633334547 -0.2168037030 0.4343228581 H 0.1201610000 0 H6_0 H 0.6006338778 -0.2297035462 0.1813052722 H 0.1201610000 0 H5_0 H 0.6417296724 -0.1947528853 0.3213357669 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2661 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.8928635302 _cell_length_b 11.4867256735 _cell_length_c 15.2033475172 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.6964642410 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1575269489 0.0292124700 -0.1951861488 S2 -0.0456008000 3 C8_0 C -0.0690640505 0.0538968938 -0.0934442181 C3 0.4517458000 2 C11_0 C 0.1333423128 -0.1206234585 -0.1848360456 C3 0.0995224000 2 N0_0 N -0.1512888511 0.1606072537 -0.0564738280 N -0.5066723000 2 C9_0 C -0.1621113938 -0.0528805423 -0.0532005277 C3 -0.4854364000 2 C1_0 C 0.3006652368 -0.1947522776 -0.2556100585 C4 -0.1639421000 3 C10_0 C -0.0451133780 -0.1507608697 -0.1065343207 C3 -0.1193350000 2 C2_0 C -0.0794135624 0.2711540938 -0.0845446554 C3 0.4659746000 2 H0_0 H -0.2935306680 0.1613883772 0.0017728516 H 0.3325750000 0 C0_0 C -0.3479132372 -0.0617144707 0.0322157487 C2 0.5043514000 1 H1_0 H 0.2521095424 -0.2734349553 -0.2775719870 H 0.0677642000 0 H2_0 H 0.3883529103 -0.2225204424 -0.2210652412 H 0.0677642000 0 H3_0 H 0.3977856437 -0.1474782963 -0.3249806032 H 0.0677642000 0 H8_0 H -0.0952627255 -0.2399080953 -0.0860870406 H 0.1201610000 0 C3_0 C -0.1978762540 0.3706181195 -0.0339734587 C3 -0.3694294000 2 C7_0 C 0.1103595333 0.2950469687 -0.1638344246 C3 -0.1393062000 2 N2_0 N -0.5010885149 -0.0685133734 0.1043670022 N -0.4826460000 1 N1_0 N -0.3909737517 0.3610906919 0.0494731871 N 0.6580224000 2 C4_0 C -0.1277489111 0.4843812548 -0.0645836791 C3 -0.0094750000 2 C6_0 C 0.1764611554 0.4077215352 -0.1925475147 C3 -0.1201610000 2 H7_0 H 0.2084483825 0.2244628317 -0.2056585563 H 0.1201610000 0 O0_0 O -0.4654075445 0.2608697653 0.0796398580 O1 -0.3770620000 2 O1_0 O -0.4825439503 0.4512951030 0.0915573495 O1 -0.3770620000 2 C5_0 C 0.0571139161 0.5034867604 -0.1432414580 C3 -0.1201610000 2 H4_0 H -0.2253905493 0.5556428041 -0.0237797585 H 0.1201610000 0 H6_0 H 0.3217423730 0.4222876813 -0.2556715016 H 0.1201610000 0 H5_0 H 0.1106547470 0.5914254212 -0.1672595357 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2662 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 80.6542223294 _cell_length_b 15.7469971263 _cell_length_c 3.8742941285 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0787536976 -0.1051156182 0.2487643888 S2 -0.0456008000 3 C8_0 C -0.0723061463 -0.2076154037 0.3319843976 C3 0.4517458000 2 C11_0 C -0.0975041099 -0.1387897325 0.0750298371 C3 0.0995224000 2 N0_0 N -0.0576956895 -0.2323428838 0.4815785896 N -0.5066723000 2 C9_0 C -0.0843135788 -0.2661143520 0.2198062154 C3 -0.4854364000 2 C1_0 C -0.1101127509 -0.0763359633 -0.0466943711 C4 -0.1639421000 3 C10_0 C -0.0985138303 -0.2254819563 0.0748929622 C3 -0.1193350000 2 C2_0 C -0.0446808275 -0.1872324273 0.6170593603 C3 0.4659746000 2 H0_0 H -0.0557761138 -0.2972445827 0.5086004586 H 0.3325750000 0 C0_0 C -0.0824662729 -0.3545952105 0.2547818822 C2 0.5043514000 1 H1_0 H -0.1159765766 -0.0423022710 0.1695816618 H 0.0677642000 0 H2_0 H -0.1198661970 -0.1103680455 -0.1881365199 H 0.0677642000 0 H3_0 H -0.1045710845 -0.0281128917 -0.2160576941 H 0.0677642000 0 H8_0 H -0.1090617139 -0.2602075799 -0.0280866796 H 0.1201610000 0 C3_0 C -0.0307852453 -0.2315800582 0.7628397878 C3 -0.3694294000 2 C7_0 C -0.0440285843 -0.0976467687 0.6234771164 C3 -0.1393062000 2 N2_0 N -0.0808678122 -0.4281112853 0.2877566859 N -0.4826460000 1 N1_0 N -0.0299615992 -0.3225628037 0.7824044075 N 0.6580224000 2 C4_0 C -0.0172296721 -0.1866949855 0.8996905162 C3 -0.0094750000 2 C6_0 C -0.0305175411 -0.0547775958 0.7586453427 C3 -0.1201610000 2 H7_0 H -0.0542330721 -0.0602766631 0.5209030162 H 0.1201610000 0 O0_0 O -0.0418354470 -0.3666969149 0.6631232263 O1 -0.3770620000 2 O1_0 O -0.0176224445 -0.3568028742 0.9175925756 O1 -0.3770620000 2 C5_0 C -0.0169552832 -0.0991045034 0.8971282276 C3 -0.1201610000 2 H4_0 H -0.0070679956 -0.2230117885 1.0096462387 H 0.1201610000 0 H6_0 H -0.0305894695 0.0143805438 0.7566113264 H 0.1201610000 0 H5_0 H -0.0063629993 -0.0657529518 1.0059883064 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2663 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.1536357057 _cell_length_b 8.3255865559 _cell_length_c 9.8767459328 _cell_angle_alpha 67.3535183004 _cell_angle_beta 101.6000650268 _cell_angle_gamma 96.4138325893 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1793196340 0.1591458031 0.4408504717 S2 -0.0456008000 3 C8_0 C 0.1321757175 0.3739527355 0.3841725152 C3 0.4517458000 2 C11_0 C 0.3359152334 0.1704661517 0.5842870079 C3 0.0995224000 2 N0_0 N -0.0000953452 0.4446522771 0.2696402513 N -0.5066723000 2 C9_0 C 0.2367930416 0.4530693421 0.4730523003 C3 -0.4854364000 2 C1_0 C 0.4376337964 0.0164286564 0.6821873185 C4 -0.1639421000 3 C10_0 C 0.3526402085 0.3354402365 0.5864782150 C3 -0.1193350000 2 C2_0 C 0.0114037220 0.5913254137 0.1447664037 C3 0.4659746000 2 H0_0 H -0.1195439331 0.3933319482 0.2788764977 H 0.3325750000 0 C0_0 C 0.2216321800 0.6274688186 0.4556057922 C2 0.5043514000 1 H1_0 H 0.5429680079 0.0083739588 0.6310611960 H 0.0677642000 0 H2_0 H 0.3642938758 -0.1069654917 0.7040697895 H 0.0677642000 0 H3_0 H 0.4910478374 0.0291509834 0.7889881157 H 0.0677642000 0 H8_0 H 0.4424702473 0.3726765632 0.6678128084 H 0.1201610000 0 C3_0 C -0.1328139206 0.6837546651 0.0520521762 C3 -0.3694294000 2 C7_0 C 0.1681702063 0.6577554617 0.1020835043 C3 -0.1393062000 2 N2_0 N 0.2063450746 0.7714665158 0.4414857069 N -0.4826460000 1 N1_0 N -0.2973739773 0.6324210083 0.0885272798 N 0.6580224000 2 C4_0 C -0.1177899046 0.8331615502 -0.0759279434 C3 -0.0094750000 2 C6_0 C 0.1805127101 0.8043833469 -0.0245241296 C3 -0.1201610000 2 H7_0 H 0.2805235913 0.5886806925 0.1687394611 H 0.1201610000 0 O0_0 O -0.3225895063 0.4811786539 0.1812415529 O1 -0.3770620000 2 O1_0 O -0.4109166201 0.7392076794 0.0296940369 O1 -0.3770620000 2 C5_0 C 0.0372460305 0.8933070944 -0.1153724323 C3 -0.1201610000 2 H4_0 H -0.2311241705 0.8995251921 -0.1424263904 H 0.1201610000 0 H6_0 H 0.3041684261 0.8483637066 -0.0532308693 H 0.1201610000 0 H5_0 H 0.0468558596 1.0086163268 -0.2153198577 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2664 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.2850753448 _cell_length_b 4.5255352351 _cell_length_c 29.1343827623 _cell_angle_alpha 90.0000000000 _cell_angle_beta 92.6287006403 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7199098826 0.8989388592 0.6262652613 S2 -0.0456008000 3 C8_0 C -0.5743813900 1.1319337385 0.6207479319 C3 0.4517458000 2 C11_0 C -0.7549528579 0.8778165786 0.5672654489 C3 0.0995224000 2 N0_0 N -0.4984706249 1.2447791155 0.6586717231 N -0.5066723000 2 C9_0 C -0.5530692435 1.1863462252 0.5743377136 C3 -0.4854364000 2 C1_0 C -0.8803129462 0.7056400121 0.5473022967 C4 -0.1639421000 3 C10_0 C -0.6560134124 1.0389840890 0.5443771456 C3 -0.1193350000 2 C2_0 C -0.3511064483 1.2372385659 0.6657459109 C3 0.4659746000 2 H0_0 H -0.5549255239 1.3376046634 0.6844467521 H 0.3325750000 0 C0_0 C -0.4429793062 1.3756859890 0.5599726063 C2 0.5043514000 1 H1_0 H -0.9810725986 0.8343916249 0.5467617698 H 0.0677642000 0 H2_0 H -0.8985948170 0.5012240467 0.5665366774 H 0.0677642000 0 H3_0 H -0.8588282006 0.6435951211 0.5118262536 H 0.0677642000 0 H8_0 H -0.6579862894 1.0622944809 0.5072024219 H 0.1201610000 0 C3_0 C -0.2772944877 1.4013247053 0.7014305296 C3 -0.3694294000 2 C7_0 C -0.2659669038 1.0536058614 0.6386012793 C3 -0.1393062000 2 N2_0 N -0.3496313855 1.5321649102 0.5494546085 N -0.4826460000 1 N1_0 N -0.3514897371 1.6022536873 0.7303835202 N 0.6580224000 2 C4_0 C -0.1270876942 1.3803154803 0.7086501591 C3 -0.0094750000 2 C6_0 C -0.1180531584 1.0386137497 0.6459132424 C3 -0.1201610000 2 H7_0 H -0.3185921115 0.9175022738 0.6119619171 H 0.1201610000 0 O0_0 O -0.4805807048 1.6633266388 0.7205002291 O1 -0.3770620000 2 O1_0 O -0.2842023803 1.7131327163 0.7644238744 O1 -0.3770620000 2 C5_0 C -0.0465783661 1.2036438675 0.6808680289 C3 -0.1201610000 2 H4_0 H -0.0761219889 1.5107876377 0.7361859813 H 0.1201610000 0 H6_0 H -0.0573667056 0.8906542273 0.6244809802 H 0.1201610000 0 H5_0 H 0.0699848076 1.1918672601 0.6864839119 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2665 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.0814673857 _cell_length_b 17.4651272277 _cell_length_c 20.4717354565 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4283695208 0.9356122085 0.1364054500 S2 -0.0456008000 3 C8_0 C 0.4390658647 0.8419755612 0.1093260344 C3 0.4517458000 2 C11_0 C 0.3213909821 0.9675703063 0.0648737201 C3 0.0995224000 2 N0_0 N 0.5143867075 0.7803089652 0.1418786349 N -0.5066723000 2 C9_0 C 0.3652000811 0.8369298471 0.0459301701 C3 -0.4854364000 2 C1_0 C 0.2637835316 1.0491496735 0.0574353703 C4 -0.1639421000 3 C10_0 C 0.2986291133 0.9086298159 0.0215842799 C3 -0.1193350000 2 C2_0 C 0.5310841601 0.7648292091 0.2071386558 C3 0.4659746000 2 H0_0 H 0.5470859704 0.7327185962 0.1138959510 H 0.3325750000 0 C0_0 C 0.3559154698 0.7674861170 0.0110061706 C2 0.5043514000 1 H1_0 H 0.1458199742 1.0644705960 0.0898810459 H 0.0677642000 0 H2_0 H 0.2175176227 1.0599556632 0.0071761274 H 0.0677642000 0 H3_0 H 0.3811736123 1.0885482943 0.0674013225 H 0.0677642000 0 H8_0 H 0.2344696854 0.9150908673 -0.0264218831 H 0.1201610000 0 C3_0 C 0.5925283137 0.6907101275 0.2287643903 C3 -0.3694294000 2 C7_0 C 0.4887719658 0.8190733103 0.2563807036 C3 -0.1393062000 2 N2_0 N 0.3489450672 0.7096935602 -0.0179780036 N -0.4826460000 1 N1_0 N 0.6404954761 0.6299297127 0.1846961958 N 0.6580224000 2 C4_0 C 0.6062988992 0.6737960765 0.2957332742 C3 -0.0094750000 2 C6_0 C 0.5018780697 0.8009365756 0.3220086015 C3 -0.1201610000 2 H7_0 H 0.4411460360 0.8760244618 0.2425998399 H 0.1201610000 0 O0_0 O 0.6982325355 0.5677566249 0.2066039949 O1 -0.3770620000 2 O1_0 O 0.6226659963 0.6409935702 0.1235831145 O1 -0.3770620000 2 C5_0 C 0.5604493870 0.7277818245 0.3422505734 C3 -0.1201610000 2 H4_0 H 0.6523329238 0.6165106372 0.3090504826 H 0.1201610000 0 H6_0 H 0.4645226814 0.8436269097 0.3586742329 H 0.1201610000 0 H5_0 H 0.5693590916 0.7143243158 0.3940121119 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2666 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 3.8572438777 _cell_length_b 22.4087285544 _cell_length_c 14.4661153378 _cell_angle_alpha 90.0000000000 _cell_angle_beta 91.2591134072 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0753964098 0.2010473299 0.6431813360 S2 -0.0456008000 3 C8_0 C -0.1942207516 0.2309204757 0.5367579130 C3 0.4517458000 2 C11_0 C -0.2233948085 0.1304503838 0.6123340327 C3 0.0995224000 2 N0_0 N -0.1201454353 0.2875512922 0.5061857826 N -0.5066723000 2 C9_0 C -0.3474419595 0.1871755613 0.4801239923 C3 -0.4854364000 2 C1_0 C -0.2042697183 0.0801556816 0.6798561195 C4 -0.1639421000 3 C10_0 C -0.3589165792 0.1301348424 0.5240354663 C3 -0.1193350000 2 C2_0 C -0.0524147642 0.3383754040 0.5566054995 C3 0.4659746000 2 H0_0 H -0.0817919344 0.2933371092 0.4363010801 H 0.3325750000 0 C0_0 C -0.4837996134 0.2004958724 0.3913423223 C2 0.5043514000 1 H1_0 H 0.0630263629 0.0713465710 0.7038541648 H 0.0677642000 0 H2_0 H -0.3073363638 0.0395055412 0.6468057799 H 0.0677642000 0 H3_0 H -0.3553524200 0.0892376667 0.7419011488 H 0.0677642000 0 H8_0 H -0.4743062342 0.0908789202 0.4914620503 H 0.1201610000 0 C3_0 C 0.1031316563 0.3895287111 0.5150491811 C3 -0.3694294000 2 C7_0 C -0.1349250661 0.3428248947 0.6507778459 C3 -0.1393062000 2 N2_0 N -0.6024218536 0.2132654346 0.3187662731 N -0.4826460000 1 N1_0 N 0.1999615473 0.3904211084 0.4198055781 N 0.6580224000 2 C4_0 C 0.1728198066 0.4411396066 0.5672737263 C3 -0.0094750000 2 C6_0 C -0.0663724155 0.3942909584 0.7006529784 C3 -0.1201610000 2 H7_0 H -0.2652734968 0.3060756851 0.6848498156 H 0.1201610000 0 O0_0 O 0.1024235384 0.3483449790 0.3670361307 O1 -0.3770620000 2 O1_0 O 0.3797353485 0.4327104014 0.3910180657 O1 -0.3770620000 2 C5_0 C 0.0898220131 0.4438850804 0.6594794247 C3 -0.1201610000 2 H4_0 H 0.2925093620 0.4788649383 0.5334281922 H 0.1201610000 0 H6_0 H -0.1396875786 0.3956228248 0.7729712844 H 0.1201610000 0 H5_0 H 0.1425579408 0.4845158783 0.6983832710 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2667 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 6_1 2 2' _symmetry_Int_Tables_number 178 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 -x,-y,z+1/2 5 y,-x+y,z+5/6 6 x-y,x,z+1/6 7 y,x,-z+1/3 8 x-y,-y,-z 9 -x,-x+y,-z+2/3 10 -y,-x,-z+5/6 11 -x+y,y,-z+1/2 12 x,x-y,-z+1/6 _cell_length_a 8.3334203046 _cell_length_b 8.3334203046 _cell_length_c 61.2860369880 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5394033130 0.2496135670 -0.8138907992 S2 -0.0456008000 3 C8_0 C -0.6935985011 0.0191450579 -0.8084480688 C3 0.4517458000 2 C11_0 C -0.4750063936 0.3018204507 -0.7867989049 C3 0.0995224000 2 N0_0 N -0.8113647768 -0.1109324434 -0.8231722091 N -0.5066723000 2 C9_0 C -0.6899746948 -0.0160539969 -0.7860887334 C3 -0.4854364000 2 C1_0 C -0.3349959457 0.4939978120 -0.7802007211 C4 -0.1639421000 3 C10_0 C -0.5666913422 0.1467252039 -0.7741045609 C3 -0.1193350000 2 C2_0 C -0.8302641794 -0.0993003944 -0.8452585297 C3 0.4659746000 2 H0_0 H -0.9130505068 -0.2366545637 -0.8170057728 H 0.3325750000 0 C0_0 C -0.7947240522 -0.1908506827 -0.7761520010 C2 0.5043514000 1 H1_0 H -0.3297637825 0.5960330456 -0.7918919954 H 0.0677642000 0 H2_0 H -0.1954821614 0.5113407143 -0.7792162947 H 0.0677642000 0 H3_0 H -0.3703489633 0.5258348272 -0.7641188084 H 0.0677642000 0 H8_0 H -0.5488985196 0.1469996118 -0.7565334967 H 0.1201610000 0 C3_0 C -0.9885555503 -0.2415427932 -0.8565968934 C3 -0.3694294000 2 C7_0 C -0.6986368035 0.0501504566 -0.8580137015 C3 -0.1393062000 2 N2_0 N -0.8786463174 -0.3336847062 -0.7672137484 N -0.4826460000 1 N1_0 N -1.1313765389 -0.4023606102 -0.8458685146 N 0.6580224000 2 C4_0 C -1.0115817990 -0.2275162140 -0.8791309957 C3 -0.0094750000 2 C6_0 C -0.7242203221 0.0617552682 -0.8801351564 C3 -0.1201610000 2 H7_0 H -0.5707976383 0.1569495575 -0.8506485587 H 0.1201610000 0 O0_0 O -1.1123269539 -0.4280564616 -0.8258212795 O1 -0.3770620000 2 O1_0 O -1.2716357364 -0.5141832040 -0.8563272287 O1 -0.3770620000 2 C5_0 C -0.8823572913 -0.0763362814 -0.8908217681 C3 -0.1201610000 2 H4_0 H -1.1334462977 -0.3395105453 -0.8869288079 H 0.1201610000 0 H6_0 H -0.6172172658 0.1782192431 -0.8892880769 H 0.1201610000 0 H5_0 H -0.9015812359 -0.0670011639 -0.9082367891 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2668 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.2911791342 _cell_length_b 7.9592308826 _cell_length_c 22.6668927543 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8629862335 0.0216213723 0.6557495872 S2 -0.0456008000 3 C8_0 C -0.7434087650 0.0387042592 0.6463959023 C3 0.4517458000 2 C11_0 C -0.8874901894 0.1146516091 0.5879388798 C3 0.0995224000 2 N0_0 N -0.6750979058 -0.0201965941 0.6832295536 N -0.5066723000 2 C9_0 C -0.7236829896 0.1132954265 0.5916347503 C3 -0.4854364000 2 C1_0 C -0.9866395599 0.1365173538 0.5689689473 C4 -0.1639421000 3 C10_0 C -0.8063511324 0.1557397951 0.5592900588 C3 -0.1193350000 2 C2_0 C -0.6775869699 -0.0753427240 0.7404579253 C3 0.4659746000 2 H0_0 H -0.6076535475 -0.0242003723 0.6664622890 H 0.3325750000 0 C0_0 C -0.6307345409 0.1396304656 0.5729637518 C2 0.5043514000 1 H1_0 H -1.0278939631 0.2014933052 0.6029515940 H 0.0677642000 0 H2_0 H -1.0199338217 0.0142396410 0.5604227239 H 0.0677642000 0 H3_0 H -0.9895887403 0.2115272202 0.5283918280 H 0.0677642000 0 H8_0 H -0.8049020849 0.2169902049 0.5163812086 H 0.1201610000 0 C3_0 C -0.5960233601 -0.1500356132 0.7663788562 C3 -0.3694294000 2 C7_0 C -0.7576194963 -0.0634439921 0.7765484529 C3 -0.1393062000 2 N2_0 N -0.5519902680 0.1586411835 0.5600886136 N -0.4826460000 1 N1_0 N -0.5110485843 -0.1746045960 0.7339362554 N 0.6580224000 2 C4_0 C -0.5964556874 -0.2054414468 0.8252262543 C3 -0.0094750000 2 C6_0 C -0.7569797439 -0.1187879596 0.8344340430 C3 -0.1201610000 2 H7_0 H -0.8209900542 -0.0061809683 0.7593583026 H 0.1201610000 0 O0_0 O -0.5010770308 -0.1046326622 0.6840328562 O1 -0.3770620000 2 O1_0 O -0.4482779257 -0.2645477309 0.7552689346 O1 -0.3770620000 2 C5_0 C -0.6760024759 -0.1891880023 0.8593719438 C3 -0.1201610000 2 H4_0 H -0.5331702877 -0.2614945990 0.8431348862 H 0.1201610000 0 H6_0 H -0.8210445672 -0.1063132501 0.8601602766 H 0.1201610000 0 H5_0 H -0.6750826698 -0.2320027550 0.9050093086 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2669 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c a' _symmetry_Int_Tables_number 54 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z 3 -x,y,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z 7 x,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 13.3232923251 _cell_length_b 8.3999837030 _cell_length_c 22.5771431448 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6442453204 0.3181816917 0.8453032285 S2 -0.0456008000 3 C8_0 C -0.6292609476 0.1482607592 0.8031617183 C3 0.4517458000 2 C11_0 C -0.6370135524 0.2141292155 0.9115797767 C3 0.0995224000 2 N0_0 N -0.6310289502 0.1377122047 0.7425039889 N -0.5066723000 2 C9_0 C -0.6188569990 0.0150210408 0.8402818127 C3 -0.4854364000 2 C1_0 C -0.6441359915 0.3009881449 0.9690197830 C4 -0.1639421000 3 C10_0 C -0.6234634644 0.0549310047 0.9017476493 C3 -0.1193350000 2 C2_0 C -0.6270956569 0.2532137617 0.6995696171 C3 0.4659746000 2 H0_0 H -0.6327239615 0.0246566206 0.7241604712 H 0.3325750000 0 C0_0 C -0.6082715822 -0.1407021673 0.8180017391 C2 0.5043514000 1 H1_0 H -0.7165687932 0.3627636606 0.9738391182 H 0.0677642000 0 H2_0 H -0.5846209472 0.3913603002 0.9730180964 H 0.0677642000 0 H3_0 H -0.6368218708 0.2162041181 1.0057618733 H 0.0677642000 0 H8_0 H -0.6165242622 -0.0320024541 0.9372427165 H 0.1201610000 0 C3_0 C -0.6280315825 0.2106760992 0.6379990832 C3 -0.3694294000 2 C7_0 C -0.6198802769 0.4168847737 0.7129252963 C3 -0.1393062000 2 N2_0 N -0.6015549743 -0.2695587311 0.7986161908 N -0.4826460000 1 N1_0 N -0.6315950291 0.0489084264 0.6179581189 N 0.6580224000 2 C4_0 C -0.6231339496 0.3287217067 0.5938802634 C3 -0.0094750000 2 C6_0 C -0.6144691203 0.5308224711 0.6689372191 C3 -0.1201610000 2 H7_0 H -0.6162124986 0.4585424658 0.7584297079 H 0.1201610000 0 O0_0 O -0.6293650031 0.0200734597 0.5638021232 O1 -0.3770620000 2 O1_0 O -0.6366511367 -0.0627521525 0.6558898896 O1 -0.3770620000 2 C5_0 C -0.6165551413 0.4876538580 0.6088835045 C3 -0.1201610000 2 H4_0 H -0.6242858823 0.2891199349 0.5480057105 H 0.1201610000 0 H6_0 H -0.6078328262 0.6553058441 0.6816707342 H 0.1201610000 0 H5_0 H -0.6129383537 0.5790620938 0.5748618749 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2670 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 8.2931469071 _cell_length_b 14.2133726270 _cell_length_c 20.8879578159 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2142940204 0.6691025473 0.9100952287 S2 -0.0456008000 3 C8_0 C 0.3977214348 0.6527693747 0.9471801829 C3 0.4517458000 2 C11_0 C 0.3019980325 0.7161005689 0.8418004073 C3 0.0995224000 2 N0_0 N 0.4256323861 0.6159937839 1.0066809236 N -0.5066723000 2 C9_0 C 0.5232971752 0.6834072953 0.9070916651 C3 -0.4854364000 2 C1_0 C 0.1974727832 0.7447753976 0.7869411440 C4 -0.1639421000 3 C10_0 C 0.4662291744 0.7193823664 0.8475099898 C3 -0.1193350000 2 C2_0 C 0.3246926791 0.5871471383 1.0544505746 C3 0.4659746000 2 H0_0 H 0.5452119363 0.6128397561 1.0213339806 H 0.3325750000 0 C0_0 C 0.6860605145 0.6789704051 0.9261883228 C2 0.5043514000 1 H1_0 H 0.2483593152 0.8063696829 0.7624514745 H 0.0677642000 0 H2_0 H 0.0758938193 0.7641161831 0.8030365029 H 0.0677642000 0 H3_0 H 0.1844889779 0.6875107224 0.7517476342 H 0.0677642000 0 H8_0 H 0.5460182921 0.7472398758 0.8108389716 H 0.1201610000 0 C3_0 C 0.3905312435 0.5565437252 1.1146583326 C3 -0.3694294000 2 C7_0 C 0.1548311748 0.5860081401 1.0485831323 C3 -0.1393062000 2 N2_0 N 0.8194512598 0.6735540217 0.9443317326 N -0.4826460000 1 N1_0 N 0.5604213356 0.5522131080 1.1265917019 N 0.6580224000 2 C4_0 C 0.2889999131 0.5283873463 1.1651600092 C3 -0.0094750000 2 C6_0 C 0.0571157164 0.5581693372 1.0987280026 C3 -0.1201610000 2 H7_0 H 0.0969154313 0.6082749160 1.0043627622 H 0.1201610000 0 O0_0 O 0.6576828631 0.5791650162 1.0832445976 O1 -0.3770620000 2 O1_0 O 0.6111435537 0.5221876755 1.1788937244 O1 -0.3770620000 2 C5_0 C 0.1236950703 0.5294273394 1.1575420780 C3 -0.1201610000 2 H4_0 H 0.3453556924 0.5063748153 1.2097464099 H 0.1201610000 0 H6_0 H -0.0733693139 0.5596005630 1.0924413291 H 0.1201610000 0 H5_0 H 0.0448733369 0.5076828537 1.1965648551 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2671 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.5439011478 _cell_length_b 10.7675995527 _cell_length_c 15.9363737250 _cell_angle_alpha 90.0000000000 _cell_angle_beta 126.7434193476 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1437396779 0.6255386218 -0.3745913230 S2 -0.0456008000 3 C8_0 C 0.1641418665 0.7489761976 -0.2941656741 C3 0.4517458000 2 C11_0 C 0.0658446237 0.7099459942 -0.4881945862 C3 0.0995224000 2 N0_0 N 0.2276098443 0.7493080770 -0.1866095366 N -0.5066723000 2 C9_0 C 0.1135963105 0.8533578277 -0.3547473844 C3 -0.4854364000 2 C1_0 C 0.0141037865 0.6506039685 -0.5935336560 C4 -0.1639421000 3 C10_0 C 0.0585041140 0.8294581039 -0.4645936764 C3 -0.1193350000 2 C2_0 C 0.2544613398 0.6541507849 -0.1168396985 C3 0.4659746000 2 H0_0 H 0.2633295287 0.8306499742 -0.1493955764 H 0.3325750000 0 C0_0 C 0.1154290066 0.9686980336 -0.3117686195 C2 0.5043514000 1 H1_0 H 0.0601002400 0.5894677327 -0.6005130768 H 0.0677642000 0 H2_0 H -0.0164003063 0.7231617250 -0.6538537688 H 0.0677642000 0 H3_0 H -0.0445939434 0.5927011654 -0.6085133497 H 0.0677642000 0 H8_0 H 0.0141604987 0.8983771225 -0.5244544441 H 0.1201610000 0 C3_0 C 0.3299990903 0.6700261705 -0.0077270332 C3 -0.3694294000 2 C7_0 C 0.2077194659 0.5379228630 -0.1476065966 C3 -0.1393062000 2 N2_0 N 0.1155939301 1.0654045995 -0.2778607018 N -0.4826460000 1 N1_0 N 0.3810429945 0.7853530113 0.0350328176 N 0.6580224000 2 C4_0 C 0.3567461409 0.5726727515 0.0636992314 C3 -0.0094750000 2 C6_0 C 0.2354634984 0.4431961542 -0.0760382221 C3 -0.1201610000 2 H7_0 H 0.1467607568 0.5247657488 -0.2288383320 H 0.1201610000 0 O0_0 O 0.4458801528 0.7933014866 0.1303139193 O1 -0.3770620000 2 O1_0 O 0.3576341131 0.8768983549 -0.0261340605 O1 -0.3770620000 2 C5_0 C 0.3106876819 0.4595116846 0.0304717214 C3 -0.1201610000 2 H4_0 H 0.4142731215 0.5897768212 0.1456684344 H 0.1201610000 0 H6_0 H 0.1974224867 0.3549712791 -0.1035890028 H 0.1201610000 0 H5_0 H 0.3319321747 0.3860272428 0.0874109398 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2672 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.7491144735 _cell_length_b 8.2863057542 _cell_length_c 17.2592889360 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.9377644450 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3153743457 0.0259883610 0.7457765534 S2 -0.0456008000 3 C8_0 C 0.3076184455 -0.1689109060 0.7802980752 C3 0.4517458000 2 C11_0 C 0.1597517744 -0.0082895507 0.6548471443 C3 0.0995224000 2 N0_0 N 0.3885052320 -0.2268450909 0.8574283875 N -0.5066723000 2 C9_0 C 0.1888897801 -0.2575637070 0.7215853491 C3 -0.4854364000 2 C1_0 C 0.1038850568 0.1231496866 0.5930797899 C4 -0.1639421000 3 C10_0 C 0.1051166216 -0.1634203837 0.6512211639 C3 -0.1193350000 2 C2_0 C 0.5204328170 -0.1669517352 0.9172430494 C3 0.4659746000 2 H0_0 H 0.3347772342 -0.3201515041 0.8788983491 H 0.3325750000 0 C0_0 C 0.1574324183 -0.4213830192 0.7326193307 C2 0.5043514000 1 H1_0 H -0.0215045930 0.1002613740 0.5548051910 H 0.0677642000 0 H2_0 H 0.1793293235 0.1292083573 0.5530312195 H 0.0677642000 0 H3_0 H 0.1085651804 0.2409553299 0.6228201690 H 0.0677642000 0 H8_0 H 0.0053170691 -0.2094332334 0.6003398308 H 0.1201610000 0 C3_0 C 0.5598503433 -0.2205805821 1.0003558674 C3 -0.3694294000 2 C7_0 C 0.6233939319 -0.0499702569 0.9007678035 C3 -0.1393062000 2 N2_0 N 0.1343512210 -0.5589042954 0.7403976056 N -0.4826460000 1 N1_0 N 0.4575151636 -0.3278400885 1.0269473668 N 0.6580224000 2 C4_0 C 0.6975446960 -0.1620792276 1.0613468399 C3 -0.0094750000 2 C6_0 C 0.7556132618 0.0098296151 0.9622295376 C3 -0.1201610000 2 H7_0 H 0.5997423739 -0.0083992467 0.8381935173 H 0.1201610000 0 O0_0 O 0.3381959662 -0.3936834119 0.9734807706 O1 -0.3770620000 2 O1_0 O 0.4858166261 -0.3518019186 1.1012702380 O1 -0.3770620000 2 C5_0 C 0.7944506378 -0.0460673228 1.0431418854 C3 -0.1201610000 2 H4_0 H 0.7235344781 -0.2096015504 1.1230736809 H 0.1201610000 0 H6_0 H 0.8302164726 0.1017544726 0.9469489293 H 0.1201610000 0 H5_0 H 0.8981793994 0.0023160504 1.0913455247 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2673 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 4.5491659937 _cell_length_b 11.1039437791 _cell_length_c 11.8845623929 _cell_angle_alpha 99.2967144723 _cell_angle_beta 87.5654680926 _cell_angle_gamma 91.6277623348 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.4889713686 0.8290708504 0.6239909663 S2 -0.0456008000 3 C8_0 C 0.7018877817 0.7770874649 0.7224065179 C3 0.4517458000 2 C11_0 C 0.4187771926 0.9654242254 0.7129830153 C3 0.0995224000 2 N0_0 N 0.8239762705 0.6616779964 0.7016828454 N -0.5066723000 2 C9_0 C 0.7163379868 0.8637218493 0.8209794259 C3 -0.4854364000 2 C1_0 C 0.2364477266 1.0596768020 0.6743984206 C4 -0.1639421000 3 C10_0 C 0.5534932403 0.9706240907 0.8149543119 C3 -0.1193350000 2 C2_0 C 0.7090271143 0.5632868133 0.7466205688 C3 0.4659746000 2 H0_0 H 0.9747915707 0.6405470677 0.6354390213 H 0.3325750000 0 C0_0 C 0.8743555460 0.8440310994 0.9162121047 C2 0.5043514000 1 H1_0 H 0.0402778371 1.0188786654 0.6310757333 H 0.0677642000 0 H2_0 H 0.3591075233 1.1106838506 0.6149561570 H 0.0677642000 0 H3_0 H 0.1623895032 1.1253875208 0.7484966871 H 0.0677642000 0 H8_0 H 0.5425456563 1.0483811194 0.8834806229 H 0.1201610000 0 C3_0 C 0.8040145041 0.4417977718 0.7076855963 C3 -0.3694294000 2 C7_0 C 0.4819069879 0.5781681779 0.8322554758 C3 -0.1393062000 2 N2_0 N 1.0039824248 0.8255590315 0.9944795497 N -0.4826460000 1 N1_0 N 1.0240574271 0.4145153054 0.6174288442 N 0.6580224000 2 C4_0 C 0.6804329779 0.3427449752 0.7548392481 C3 -0.0094750000 2 C6_0 C 0.3632630957 0.4796674527 0.8773323342 C3 -0.1201610000 2 H7_0 H 0.3976956813 0.6689299774 0.8622351657 H 0.1201610000 0 O0_0 O 1.1837701811 0.4999364032 0.5891289371 O1 -0.3770620000 2 O1_0 O 1.0509231959 0.3063782280 0.5692495000 O1 -0.3770620000 2 C5_0 C 0.4639056696 0.3607175204 0.8403995780 C3 -0.1201610000 2 H4_0 H 0.7640155724 0.2524812093 0.7224567912 H 0.1201610000 0 H6_0 H 0.1894788552 0.4954271264 0.9435435187 H 0.1201610000 0 H5_0 H 0.3722577169 0.2848938462 0.8792127353 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2674 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 35.9903036665 _cell_length_b 4.2453690088 _cell_length_c 17.7703844463 _cell_angle_alpha 90.0000000000 _cell_angle_beta 118.1369802736 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3776936352 -0.3452406299 0.0190320222 S2 -0.0456008000 3 C8_0 C -0.3811160605 -0.1620438662 0.1023991640 C3 0.4517458000 2 C11_0 C -0.4320319471 -0.3854931045 -0.0412649830 C3 0.0995224000 2 N0_0 N -0.3452085376 -0.0605457194 0.1731514707 N -0.5066723000 2 C9_0 C -0.4232495016 -0.1369970614 0.0840972548 C3 -0.4854364000 2 C1_0 C -0.4518278900 -0.5264617394 -0.1286375993 C4 -0.1639421000 3 C10_0 C -0.4516230116 -0.2677775692 0.0026766418 C3 -0.1193350000 2 C2_0 C -0.3348813560 -0.1185811925 0.2568578424 C3 0.4659746000 2 H0_0 H -0.3220918870 0.0555330919 0.1657663205 H 0.3325750000 0 C0_0 C -0.4363414866 0.0191988198 0.1377240897 C2 0.5043514000 1 H1_0 H -0.4396030958 -0.7634198164 -0.1289382848 H 0.0677642000 0 H2_0 H -0.4466831118 -0.3815553263 -0.1742766289 H 0.0677642000 0 H3_0 H -0.4859629212 -0.5442415082 -0.1524716023 H 0.0677642000 0 H8_0 H -0.4856783418 -0.2673749354 -0.0232558448 H 0.1201610000 0 C3_0 C -0.2981552161 0.0127448417 0.3259952330 C3 -0.3694294000 2 C7_0 C -0.3596071113 -0.3204463954 0.2782738836 C3 -0.1393062000 2 N2_0 N -0.4470833213 0.1529095423 0.1818373039 N -0.4826460000 1 N1_0 N -0.2699835079 0.2188020687 0.3126462182 N 0.6580224000 2 C4_0 C -0.2884830992 -0.0496740762 0.4107922166 C3 -0.0094750000 2 C6_0 C -0.3494630704 -0.3790205966 0.3622409013 C3 -0.1201610000 2 H7_0 H -0.3867956341 -0.4372984275 0.2277420850 H 0.1201610000 0 O0_0 O -0.2801098847 0.3072174847 0.2379899861 O1 -0.3770620000 2 O1_0 O -0.2366663195 0.3053718627 0.3754628369 O1 -0.3770620000 2 C5_0 C -0.3140665254 -0.2401367665 0.4297922829 C3 -0.1201610000 2 H4_0 H -0.2602516265 0.0567802415 0.4609860189 H 0.1201610000 0 H6_0 H -0.3691409554 -0.5427410080 0.3749429200 H 0.1201610000 0 H5_0 H -0.3063080786 -0.2839150461 0.4959720882 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2675 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 8.7219874681 _cell_length_b 10.8699276812 _cell_length_c 12.5192965785 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8012887067 0.5679469834 0.4470459289 S2 -0.0456008000 3 C8_0 C 0.8892585302 0.4536384727 0.3737260474 C3 0.4517458000 2 C11_0 C 0.6331365122 0.5598175971 0.3730595793 C3 0.0995224000 2 N0_0 N 1.0342882359 0.4071608922 0.3861787448 N -0.5066723000 2 C9_0 C 0.7883536500 0.4096497715 0.2947854491 C3 -0.4854364000 2 C1_0 C 0.5074357839 0.6500150365 0.3919884619 C4 -0.1639421000 3 C10_0 C 0.6439072712 0.4711755844 0.2959071573 C3 -0.1193350000 2 C2_0 C 1.1484141657 0.4301068595 0.4581339456 C3 0.4659746000 2 H0_0 H 1.0649733339 0.3358488642 0.3352762997 H 0.3325750000 0 C0_0 C 0.8311588800 0.3166277353 0.2222467128 C2 0.5043514000 1 H1_0 H 0.5241485892 0.7317263253 0.3413072718 H 0.0677642000 0 H2_0 H 0.5019801429 0.6799155727 0.4756154196 H 0.0677642000 0 H3_0 H 0.3961005778 0.6105572283 0.3700496302 H 0.0677642000 0 H8_0 H 0.5531559293 0.4529634671 0.2385405197 H 0.1201610000 0 C3_0 C 1.2864001000 0.3580460440 0.4564070503 C3 -0.3694294000 2 C7_0 C 1.1395269144 0.5232352508 0.5366057964 C3 -0.1393062000 2 N2_0 N 0.8716155898 0.2405602360 0.1621327740 N -0.4826460000 1 N1_0 N 1.3146014996 0.2643321751 0.3786393506 N 0.6580224000 2 C4_0 C 1.4027967726 0.3778236899 0.5322082426 C3 -0.0094750000 2 C6_0 C 1.2551677579 0.5406507602 0.6104464934 C3 -0.1201610000 2 H7_0 H 1.0409517069 0.5842371669 0.5375811812 H 0.1201610000 0 O0_0 O 1.2112243770 0.2399862061 0.3097005122 O1 -0.3770620000 2 O1_0 O 1.4394588275 0.2088311433 0.3785161058 O1 -0.3770620000 2 C5_0 C 1.3873096702 0.4664365493 0.6101235870 C3 -0.1201610000 2 H4_0 H 1.5052923874 0.3215822962 0.5262972822 H 0.1201610000 0 H6_0 H 1.2446737887 0.6149958118 0.6685044534 H 0.1201610000 0 H5_0 H 1.4776636424 0.4789134227 0.6690155953 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2676 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 21.4878249187 _cell_length_b 3.9420690263 _cell_length_c 14.6332036295 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5020986511 0.4941640804 0.4232330379 S2 -0.0456008000 3 C8_0 C 0.5387767137 0.3090825335 0.3310389980 C3 0.4517458000 2 C11_0 C 0.4350427439 0.5797941159 0.3610994427 C3 0.0995224000 2 N0_0 N 0.5975648332 0.1722740048 0.3296088602 N -0.5066723000 2 C9_0 C 0.5002130520 0.3209858674 0.2537242988 C3 -0.4854364000 2 C1_0 C 0.3804622115 0.7400217079 0.4067794620 C4 -0.1639421000 3 C10_0 C 0.4412324238 0.4729010406 0.2725138678 C3 -0.1193350000 2 C2_0 C 0.6367271898 0.0764126649 0.3989065315 C3 0.4659746000 2 H0_0 H 0.6153818286 0.1046149649 0.2663075400 H 0.3325750000 0 C0_0 C 0.5186330844 0.1837152126 0.1690614360 C2 0.5043514000 1 H1_0 H 0.3425216227 0.7689800849 0.3572693488 H 0.0677642000 0 H2_0 H 0.3922505073 0.9897764427 0.4349267808 H 0.0677642000 0 H3_0 H 0.3638996956 0.5874137398 0.4648452645 H 0.0677642000 0 H8_0 H 0.4043601340 0.4955657093 0.2219154417 H 0.1201610000 0 C3_0 C 0.6959614164 -0.0740999374 0.3784755216 C3 -0.3694294000 2 C7_0 C 0.6218179198 0.1139742632 0.4925714992 C3 -0.1393062000 2 N2_0 N 0.5354092964 0.0653653510 0.0998696333 N -0.4826460000 1 N1_0 N 0.7158627684 -0.1469950294 0.2870321868 N 0.6580224000 2 C4_0 C 0.7371693369 -0.1657606874 0.4488653885 C3 -0.0094750000 2 C6_0 C 0.6632390630 0.0198341880 0.5604648429 C3 -0.1201610000 2 H7_0 H 0.5764671601 0.2121756759 0.5122214428 H 0.1201610000 0 O0_0 O 0.7680357934 -0.2780322040 0.2739616142 O1 -0.3770620000 2 O1_0 O 0.6798331910 -0.0796828298 0.2210155675 O1 -0.3770620000 2 C5_0 C 0.7217896046 -0.1176099051 0.5393733624 C3 -0.1201610000 2 H4_0 H 0.7811915411 -0.2791383334 0.4291118122 H 0.1201610000 0 H6_0 H 0.6499603979 0.0514041459 0.6319124928 H 0.1201610000 0 H5_0 H 0.7540255227 -0.1874509333 0.5935318031 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2677 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c a' _symmetry_Int_Tables_number 54 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z 3 -x,y,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y,-z 7 x,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 16.2615224431 _cell_length_b 7.2281617957 _cell_length_c 21.0320940046 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4170813288 0.3417177941 0.5389260099 S2 -0.0456008000 3 C8_0 C -0.3175148473 0.2706933535 0.5235686781 C3 0.4517458000 2 C11_0 C -0.3983057144 0.3643715575 0.6199077025 C3 0.0995224000 2 N0_0 N -0.2842443257 0.2445039062 0.4640775765 N -0.5066723000 2 C9_0 C -0.2718571699 0.2632846751 0.5798349560 C3 -0.4854364000 2 C1_0 C -0.4632797852 0.4356044331 0.6634798054 C4 -0.1639421000 3 C10_0 C -0.3188338599 0.3174870185 0.6341240824 C3 -0.1193350000 2 C2_0 C -0.3224472093 0.1970496956 0.4084734785 C3 0.4659746000 2 H0_0 H -0.2236152372 0.2822248505 0.4569986997 H 0.3325750000 0 C0_0 C -0.1887685148 0.2069062256 0.5810206288 C2 0.5043514000 1 H1_0 H -0.5214025991 0.3592917599 0.6592494432 H 0.0677642000 0 H2_0 H -0.4772594374 0.5814750617 0.6529799691 H 0.0677642000 0 H3_0 H -0.4412314444 0.4267914645 0.7126600036 H 0.0677642000 0 H8_0 H -0.2946965243 0.3236306234 0.6822657269 H 0.1201610000 0 C3_0 C -0.2825341744 0.2251641885 0.3485403268 C3 -0.3694294000 2 C7_0 C -0.4016096163 0.1165901891 0.4072991354 C3 -0.1393062000 2 N2_0 N -0.1200610209 0.1581243832 0.5809113552 N -0.4826460000 1 N1_0 N -0.2028222275 0.3071960373 0.3436557650 N 0.6580224000 2 C4_0 C -0.3215339479 0.1745605261 0.2914779366 C3 -0.0094750000 2 C6_0 C -0.4385406317 0.0665564227 0.3506562766 C3 -0.1201610000 2 H7_0 H -0.4332220936 0.0888943047 0.4519063829 H 0.1201610000 0 O0_0 O -0.1621152655 0.3397305768 0.3938992465 O1 -0.3770620000 2 O1_0 O -0.1746299262 0.3469247688 0.2902428547 O1 -0.3770620000 2 C5_0 C -0.3985679830 0.0950213780 0.2921064228 C3 -0.1201610000 2 H4_0 H -0.2888795613 0.1981511412 0.2471859321 H 0.1201610000 0 H6_0 H -0.4994613941 0.0039498784 0.3527149041 H 0.1201610000 0 H5_0 H -0.4270551181 0.0535625720 0.2475194052 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2678 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 13.1795538460 _cell_length_b 20.6113822561 _cell_length_c 4.5578113569 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0780406151 0.6285067011 0.3068713739 S2 -0.0456008000 3 C8_0 C 0.1727622212 0.6022718561 0.0726704155 C3 0.4517458000 2 C11_0 C 0.1381640380 0.7017507722 0.3751427691 C3 0.0995224000 2 N0_0 N 0.1631697581 0.5434237823 -0.0694024260 N -0.5066723000 2 C9_0 C 0.2487730788 0.6494893068 0.0496857770 C3 -0.4854364000 2 C1_0 C 0.0901527675 0.7504377453 0.5734689660 C4 -0.1639421000 3 C10_0 C 0.2281602261 0.7055112544 0.2258515138 C3 -0.1193350000 2 C2_0 C 0.2392903768 0.4996249520 -0.1284203460 C3 0.4659746000 2 H0_0 H 0.0922603236 0.5303402805 -0.1427915287 H 0.3325750000 0 C0_0 C 0.3322094721 0.6448298543 -0.1427988635 C2 0.5043514000 1 H1_0 H 0.0747768975 0.7302447215 0.7921585197 H 0.0677642000 0 H2_0 H 0.0176963872 0.7686536481 0.4872419993 H 0.0677642000 0 H3_0 H 0.1408033240 0.7922476866 0.5992897851 H 0.0677642000 0 H8_0 H 0.2789706805 0.7470647108 0.2373284868 H 0.1201610000 0 C3_0 C 0.2269770023 0.4474379453 -0.3327998424 C3 -0.3694294000 2 C7_0 C 0.3334757187 0.5030213611 0.0196937036 C3 -0.1393062000 2 N2_0 N 0.4005992197 0.6409659624 -0.3059044325 N -0.4826460000 1 N1_0 N 0.1354812247 0.4376029942 -0.4963174320 N 0.6580224000 2 C4_0 C 0.3064391416 0.4034264138 -0.3864357360 C3 -0.0094750000 2 C6_0 C 0.4101932121 0.4588762235 -0.0342566507 C3 -0.1201610000 2 H7_0 H 0.3439667844 0.5403829918 0.1858570534 H 0.1201610000 0 O0_0 O 0.0601918242 0.4736999786 -0.4427507555 O1 -0.3770620000 2 O1_0 O 0.1316640513 0.3941720244 -0.6868408966 O1 -0.3770620000 2 C5_0 C 0.3978606630 0.4090082556 -0.2417332861 C3 -0.1201610000 2 H4_0 H 0.2929511939 0.3653551546 -0.5468245372 H 0.1201610000 0 H6_0 H 0.4805879962 0.4618648476 0.0903819693 H 0.1201610000 0 H5_0 H 0.4593811917 0.3751518176 -0.2845745777 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2679 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 4.8957495904 _cell_length_b 5.8090608618 _cell_length_c 11.3134264670 _cell_angle_alpha 97.9951251907 _cell_angle_beta 90.5423189978 _cell_angle_gamma 78.3036291409 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5286044036 0.2008489551 0.8607163326 S2 -0.0456008000 3 C8_0 C 0.7247046227 0.3358051930 0.7766201967 C3 0.4517458000 2 C11_0 C 0.5767207770 0.3796003425 0.9923069873 C3 0.0995224000 2 N0_0 N 0.7814108417 0.2852779842 0.6565003503 N -0.5066723000 2 C9_0 C 0.8255790517 0.5146895361 0.8502845070 C3 -0.4854364000 2 C1_0 C 0.4481534934 0.3459453508 1.1061657317 C4 -0.1639421000 3 C10_0 C 0.7390439098 0.5371234797 0.9720972941 C3 -0.1193350000 2 C2_0 C 0.6947609626 0.1295866418 0.5692162797 C3 0.4659746000 2 H0_0 H 0.9072812508 0.3834458695 0.6211238764 H 0.3325750000 0 C0_0 C 0.9962864274 0.6513004740 0.8050216478 C2 0.5043514000 1 H1_0 H 0.6035855355 0.3363034955 1.1771949651 H 0.0677642000 0 H2_0 H 0.3653291963 0.1824749229 1.0970175963 H 0.0677642000 0 H3_0 H 0.2723835761 0.4921578371 1.1367958238 H 0.0677642000 0 H8_0 H 0.7983652010 0.6660105246 1.0417042022 H 0.1201610000 0 C3_0 C 0.7744478385 0.1221220688 0.4465951566 C3 -0.3694294000 2 C7_0 C 0.5231124418 -0.0272566534 0.5930017546 C3 -0.1393062000 2 N2_0 N 1.1392833184 0.7600218458 0.7639502557 N -0.4826460000 1 N1_0 N 0.9437757302 0.2735261355 0.4093449503 N 0.6580224000 2 C4_0 C 0.6830239668 -0.0354272484 0.3562014985 C3 -0.0094750000 2 C6_0 C 0.4350115500 -0.1798629772 0.5027345060 C3 -0.1201610000 2 H7_0 H 0.4535422625 -0.0324487073 0.6833326080 H 0.1201610000 0 O0_0 O 1.0430518065 0.4107430212 0.4876280706 O1 -0.3770620000 2 O1_0 O 0.9901711851 0.2697773734 0.3006254614 O1 -0.3770620000 2 C5_0 C 0.5144039853 -0.1851753022 0.3831761295 C3 -0.1201610000 2 H4_0 H 0.7508191290 -0.0341343154 0.2651217025 H 0.1201610000 0 H6_0 H 0.3019403148 -0.2971315580 0.5253708327 H 0.1201610000 0 H5_0 H 0.4435468652 -0.3065208591 0.3131222695 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2680 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 3_1' _symmetry_Int_Tables_number 144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 _cell_length_a 7.8022105280 _cell_length_b 7.8022105280 _cell_length_c 17.1404483805 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2170416007 -0.3089337282 -0.7848721491 S2 -0.0456008000 3 C8_0 C -1.0761741533 -0.2633224775 -0.7017582409 C3 0.4517458000 2 C11_0 C -1.0474487730 -0.3317614851 -0.8426612619 C3 0.0995224000 2 N0_0 N -1.1352055222 -0.2113001288 -0.6337576344 N -0.5066723000 2 C9_0 C -0.9058999294 -0.2739979444 -0.7179493753 C3 -0.4854364000 2 C1_0 C -1.0786712091 -0.3651715942 -0.9284164304 C4 -0.1639421000 3 C10_0 C -0.8922410534 -0.3132071092 -0.7986876982 C3 -0.1193350000 2 C2_0 C -1.1466800282 -0.2841337559 -0.5599259507 C3 0.4659746000 2 H0_0 H -1.1744341601 -0.1036345643 -0.6362266036 H 0.3325750000 0 C0_0 C -0.7606793066 -0.2450881193 -0.6620524629 C2 0.5043514000 1 H1_0 H -0.9611667198 -0.3861175352 -0.9535510078 H 0.0677642000 0 H2_0 H -1.0757984296 -0.2387827227 -0.9579649615 H 0.0677642000 0 H3_0 H -1.2218734662 -0.4962963895 -0.9419874808 H 0.0677642000 0 H8_0 H -0.7695466000 -0.3245374606 -0.8232675602 H 0.1201610000 0 C3_0 C -1.1943518200 -0.2024484756 -0.4944455343 C3 -0.3694294000 2 C7_0 C -1.1187956375 -0.4467124247 -0.5453326042 C3 -0.1393062000 2 N2_0 N -0.6413621281 -0.2251425553 -0.6158796970 N -0.4826460000 1 N1_0 N -1.2263780075 -0.0374663118 -0.5013540250 N 0.6580224000 2 C4_0 C -1.2067756557 -0.2785823127 -0.4189275009 C3 -0.0094750000 2 C6_0 C -1.1298221579 -0.5181863515 -0.4706611181 C3 -0.1201610000 2 H7_0 H -1.0903613693 -0.5179538350 -0.5942236059 H 0.1201610000 0 O0_0 O -1.1933608037 0.0526226317 -0.5657285750 O1 -0.3770620000 2 O1_0 O -1.2826593050 0.0159318885 -0.4429405786 O1 -0.3770620000 2 C5_0 C -1.1712136198 -0.4326615656 -0.4064222469 C3 -0.1201610000 2 H4_0 H -1.2437137062 -0.2109511923 -0.3711991654 H 0.1201610000 0 H6_0 H -1.1111013809 -0.6460467081 -0.4621893884 H 0.1201610000 0 H5_0 H -1.1751305347 -0.4866347376 -0.3475494745 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2681 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.4660255513 _cell_length_b 16.5629036967 _cell_length_c 10.7440043768 _cell_angle_alpha 90.0000000000 _cell_angle_beta 110.8417281423 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4771541453 -0.4018290497 0.4433851648 S2 -0.0456008000 3 C8_0 C -0.5072822294 -0.3162830331 0.3461125806 C3 0.4517458000 2 C11_0 C -0.4725336915 -0.4654435822 0.3162364853 C3 0.0995224000 2 N0_0 N -0.5158445495 -0.2381438682 0.3853186481 N -0.5066723000 2 C9_0 C -0.5102107550 -0.3373158887 0.2188994219 C3 -0.4854364000 2 C1_0 C -0.4639680228 -0.5548530935 0.3351559360 C4 -0.1639421000 3 C10_0 C -0.4894991178 -0.4221460323 0.2043299795 C3 -0.1193350000 2 C2_0 C -0.5191614658 -0.2074674025 0.5030208596 C3 0.4659746000 2 H0_0 H -0.4992326407 -0.1930140980 0.3235675577 H 0.3325750000 0 C0_0 C -0.5320177648 -0.2799772962 0.1177055368 C2 0.5043514000 1 H1_0 H -0.3644485782 -0.5727410663 0.4340255203 H 0.0677642000 0 H2_0 H -0.4148105996 -0.5833510295 0.2608248938 H 0.0677642000 0 H3_0 H -0.6063205978 -0.5794714718 0.3229890165 H 0.0677642000 0 H8_0 H -0.4916236853 -0.4498135800 0.1121583743 H 0.1201610000 0 C3_0 C -0.4817825346 -0.1235187925 0.5345824466 C3 -0.3694294000 2 C7_0 C -0.5573130039 -0.2557574883 0.5990744744 C3 -0.1393062000 2 N2_0 N -0.5507864709 -0.2321799094 0.0335176962 N -0.4826460000 1 N1_0 N -0.4392469333 -0.0680698849 0.4464225059 N 0.6580224000 2 C4_0 C -0.4787613948 -0.0922028339 0.6571003842 C3 -0.0094750000 2 C6_0 C -0.5520211915 -0.2238945176 0.7194072646 C3 -0.1201610000 2 H7_0 H -0.6000703616 -0.3183602364 0.5758412840 H 0.1201610000 0 O0_0 O -0.4554225438 -0.0913961959 0.3299786038 O1 -0.3770620000 2 O1_0 O -0.3857394674 0.0016151834 0.4854999594 O1 -0.3770620000 2 C5_0 C -0.5114081947 -0.1419658295 0.7500632114 C3 -0.1201610000 2 H4_0 H -0.4494381168 -0.0281812933 0.6769468291 H 0.1201610000 0 H6_0 H -0.5829428485 -0.2624970106 0.7914439077 H 0.1201610000 0 H5_0 H -0.5076026641 -0.1177706197 0.8451038184 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2682 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d 2' _symmetry_Int_Tables_number 43 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/4,-y+1/4,z+1/4 4 -x+1/4,y+1/4,z+1/4 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/4,-y+3/4,z+3/4 8 -x+1/4,y+3/4,z+3/4 9 x+1/2,y,z+1/2 10 -x+1/2,-y,z+1/2 11 x+3/4,-y+1/4,z+3/4 12 -x+3/4,y+1/4,z+3/4 13 x+1/2,y+1/2,z 14 -x+1/2,-y+1/2,z 15 x+3/4,-y+3/4,z+1/4 16 -x+3/4,y+3/4,z+1/4 _cell_length_a 42.4590682374 _cell_length_b 30.2091699933 _cell_length_c 3.8207020888 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3538131803 -0.2927596630 0.6751634358 S2 -0.0456008000 3 C8_0 C -0.3655809232 -0.3474351175 0.7032888063 C3 0.4517458000 2 C11_0 C -0.3141287709 -0.3064855926 0.6823862913 C3 0.0995224000 2 N0_0 N -0.3959302518 -0.3627518484 0.7374251733 N -0.5066723000 2 C9_0 C -0.3391771722 -0.3752724294 0.7195034668 C3 -0.4854364000 2 C1_0 C -0.2895540067 -0.2713822578 0.6626403467 C4 -0.1639421000 3 C10_0 C -0.3102154223 -0.3513337190 0.7058200390 C3 -0.1193350000 2 C2_0 C -0.4241801548 -0.3421066996 0.6813284974 C3 0.4659746000 2 H0_0 H -0.3989351248 -0.3947593474 0.8288175108 H 0.3325750000 0 C0_0 C -0.3414951893 -0.4214950610 0.7640186910 C2 0.5043514000 1 H1_0 H -0.2955463971 -0.2427296573 0.8264373289 H 0.0677642000 0 H2_0 H -0.2864489511 -0.2588293823 0.3953972366 H 0.0677642000 0 H3_0 H -0.2669745642 -0.2850171687 0.7505929052 H 0.0677642000 0 H8_0 H -0.2871746362 -0.3670015067 0.7100289188 H 0.1201610000 0 C3_0 C -0.4531729961 -0.3630586596 0.7800862752 C3 -0.3694294000 2 C7_0 C -0.4265150460 -0.2997819446 0.5259629305 C3 -0.1393062000 2 N2_0 N -0.3435373401 -0.4597670486 0.8080581080 N -0.4826460000 1 N1_0 N -0.4543767308 -0.4060840955 0.9372915474 N 0.6580224000 2 C4_0 C -0.4821672570 -0.3414989926 0.7306079375 C3 -0.0094750000 2 C6_0 C -0.4552902245 -0.2794454161 0.4773344675 C3 -0.1201610000 2 H7_0 H -0.4056186677 -0.2824497642 0.4348961736 H 0.1201610000 0 O0_0 O -0.4802283440 -0.4213071488 1.0346814758 O1 -0.3770620000 2 O1_0 O -0.4290295848 -0.4278872553 0.9749223622 O1 -0.3770620000 2 C5_0 C -0.4834970497 -0.3000507572 0.5794445644 C3 -0.1201610000 2 H4_0 H -0.5031998650 -0.3588010785 0.8178061571 H 0.1201610000 0 H6_0 H -0.4553466661 -0.2469560117 0.3538265033 H 0.1201610000 0 H5_0 H -0.5060881920 -0.2838734085 0.5363426347 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2683 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.7459403541 _cell_length_b 11.5032496294 _cell_length_c 15.6107529082 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.8937706512 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2162965454 0.0173839273 -0.1812140984 S2 -0.0456008000 3 C8_0 C -0.2474577760 0.0443677939 -0.0723294761 C3 0.4517458000 2 C11_0 C -0.1973771791 -0.1313376616 -0.1671562392 C3 0.0995224000 2 N0_0 N -0.2668620808 0.1509560687 -0.0330047699 N -0.5066723000 2 C9_0 C -0.2414458440 -0.0604864774 -0.0264777769 C3 -0.4854364000 2 C1_0 C -0.1728070723 -0.2090436439 -0.2439595839 C4 -0.1639421000 3 C10_0 C -0.2129216604 -0.1593586133 -0.0815194836 C3 -0.1193350000 2 C2_0 C -0.2841353665 0.2602009782 -0.0667524675 C3 0.4659746000 2 H0_0 H -0.2617345206 0.1533296835 0.0330553689 H 0.3325750000 0 C0_0 C -0.2602834315 -0.0645549235 0.0639435011 C2 0.5043514000 1 H1_0 H -0.3132090254 -0.2519861206 -0.2557891324 H 0.0677642000 0 H2_0 H -0.0627180701 -0.2770950696 -0.2347842762 H 0.0677642000 0 H3_0 H -0.1225447725 -0.1606509548 -0.3024293205 H 0.0677642000 0 H8_0 H -0.2047087198 -0.2477162346 -0.0573322675 H 0.1201610000 0 C3_0 C -0.2648665798 0.3613521731 -0.0143052565 C3 -0.3694294000 2 C7_0 C -0.3180735573 0.2800223205 -0.1535974010 C3 -0.1393062000 2 N2_0 N -0.2774942257 -0.0654806488 0.1393044968 N -0.4826460000 1 N1_0 N -0.2377615927 0.3546923257 0.0756145320 N 0.6580224000 2 C4_0 C -0.2714292681 0.4735929198 -0.0497603437 C3 -0.0094750000 2 C6_0 C -0.3265399781 0.3911335092 -0.1868781410 C3 -0.1201610000 2 H7_0 H -0.3407115396 0.2068398469 -0.1957056063 H 0.1201610000 0 O0_0 O -0.2562378315 0.2569916761 0.1134311316 O1 -0.3770620000 2 O1_0 O -0.1978226762 0.4448920978 0.1149324100 O1 -0.3770620000 2 C5_0 C -0.3015195100 0.4891803040 -0.1353121027 C3 -0.1201610000 2 H4_0 H -0.2536316457 0.5463785723 -0.0066485151 H 0.1201610000 0 H6_0 H -0.3511120558 0.4027531619 -0.2543642559 H 0.1201610000 0 H5_0 H -0.3067974351 0.5757628960 -0.1630195677 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2684 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 27.8568453308 _cell_length_b 4.5218896168 _cell_length_c 9.4655482259 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1132467963 0.1923571198 0.1578036287 S2 -0.0456008000 3 C8_0 C 0.1227731763 0.2080626493 0.3378467748 C3 0.4517458000 2 C11_0 C 0.1739463059 0.2134869297 0.1191711740 C3 0.0995224000 2 N0_0 N 0.0841822226 0.2126600213 0.4302605320 N -0.5066723000 2 C9_0 C 0.1721527455 0.2243690032 0.3660478353 C3 -0.4854364000 2 C1_0 C 0.1914749298 0.2332699663 -0.0295394921 C4 -0.1639421000 3 C10_0 C 0.2006517166 0.2252111726 0.2404673985 C3 -0.1193350000 2 C2_0 C 0.0812707215 0.0668041923 0.5573974507 C3 0.4659746000 2 H0_0 H 0.0556541773 0.3493772050 0.4084273430 H 0.3325750000 0 C0_0 C 0.1924268465 0.2546472333 0.5019148172 C2 0.5043514000 1 H1_0 H 0.2291358625 0.1639853038 -0.0344047378 H 0.0677642000 0 H2_0 H 0.1897216677 0.4619652456 -0.0688632279 H 0.0677642000 0 H3_0 H 0.1707907235 0.0946303630 -0.1027184669 H 0.0677642000 0 H8_0 H 0.2396083349 0.2388866149 0.2407650257 H 0.1201610000 0 C3_0 C 0.0447710873 0.1273581584 0.6597851399 C3 -0.3694294000 2 C7_0 C 0.1145951526 -0.1565994203 0.5930742639 C3 -0.1393062000 2 N2_0 N 0.2098200842 0.2820755953 0.6138491180 N -0.4826460000 1 N1_0 N 0.0069394436 0.3358713182 0.6351244296 N 0.6580224000 2 C4_0 C 0.0446071246 -0.0153561273 0.7918824364 C3 -0.0094750000 2 C6_0 C 0.1136298891 -0.2969225375 0.7226501446 C3 -0.1201610000 2 H7_0 H 0.1413795571 -0.2200259811 0.5152470784 H 0.1201610000 0 O0_0 O 0.0069679590 0.4827339259 0.5216363396 O1 -0.3770620000 2 O1_0 O -0.0251374420 0.3668878363 0.7261426016 O1 -0.3770620000 2 C5_0 C 0.0790645138 -0.2230942850 0.8250269119 C3 -0.1201610000 2 H4_0 H 0.0167399751 0.0473154154 0.8663918848 H 0.1201610000 0 H6_0 H 0.1401573836 -0.4684834400 0.7434124321 H 0.1201610000 0 H5_0 H 0.0783968220 -0.3335075935 0.9272144406 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2685 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 20.2910447463 _cell_length_b 8.3832815083 _cell_length_c 17.8648412087 _cell_angle_alpha 90.0000000000 _cell_angle_beta 128.3450364253 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3474986054 1.2491357418 0.8549242774 S2 -0.0456008000 3 C8_0 C 0.3476622562 1.0551417310 0.8879099318 C3 0.4517458000 2 C11_0 C 0.4216196299 1.2079363260 0.8388162019 C3 0.0995224000 2 N0_0 N 0.3096845552 1.0030032713 0.9258410815 N -0.5066723000 2 C9_0 C 0.4029817414 0.9613221696 0.8847028066 C3 -0.4854364000 2 C1_0 C 0.4492519783 1.3360293367 0.8061978923 C4 -0.1639421000 3 C10_0 C 0.4454952927 1.0512236473 0.8580835268 C3 -0.1193350000 2 C2_0 C 0.2422261835 1.0632201262 0.9164304936 C3 0.4659746000 2 H0_0 H 0.3389235449 0.9123447305 0.9756634230 H 0.3325750000 0 C0_0 C 0.4138410444 0.7964823589 0.9050769385 C2 0.5043514000 1 H1_0 H 0.4538364415 1.4512232170 0.8382558034 H 0.0677642000 0 H2_0 H 0.4048226262 1.3482083160 0.7280605425 H 0.0677642000 0 H3_0 H 0.5111179849 1.3059599437 0.8267656689 H 0.0677642000 0 H8_0 H 0.4927465909 1.0012599284 0.8540909967 H 0.1201610000 0 C3_0 C 0.2241717173 1.0121855924 0.9785247760 C3 -0.3694294000 2 C7_0 C 0.1869393976 1.1763254254 0.8455726696 C3 -0.1393062000 2 N2_0 N 0.4211012952 0.6586869454 0.9192020563 N -0.4826460000 1 N1_0 N 0.2795629077 0.9096372979 1.0589790647 N 0.6580224000 2 C4_0 C 0.1519277855 1.0654002023 0.9652239017 C3 -0.0094750000 2 C6_0 C 0.1177283630 1.2315593732 0.8358292428 C3 -0.1201610000 2 H7_0 H 0.1977895603 1.2170514509 0.7962224373 H 0.1201610000 0 O0_0 O 0.3422735950 0.8475618844 1.0699230139 O1 -0.3770620000 2 O1_0 O 0.2659218921 0.8846640540 1.1167782209 O1 -0.3770620000 2 C5_0 C 0.0988776310 1.1748730713 0.8945867986 C3 -0.1201610000 2 H4_0 H 0.1392641394 1.0181998267 1.0119468899 H 0.1201610000 0 H6_0 H 0.0772310264 1.3195953421 0.7805400327 H 0.1201610000 0 H5_0 H 0.0430656214 1.2145543878 0.8851512002 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2686 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.3834236679 _cell_length_b 10.7708989141 _cell_length_c 15.4807773675 _cell_angle_alpha 90.0000000000 _cell_angle_beta 119.6374868100 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1924093153 0.9952559612 -0.1579077067 S2 -0.0456008000 3 C8_0 C -0.3570815758 0.9607091003 -0.2785314621 C3 0.4517458000 2 C11_0 C -0.2358377948 1.1538437471 -0.1743639719 C3 0.0995224000 2 N0_0 N -0.3934150397 0.8461542942 -0.3231741844 N -0.5066723000 2 C9_0 C -0.4466214319 1.0698264755 -0.3284526729 C3 -0.4854364000 2 C1_0 C -0.1291454715 1.2409073878 -0.0902117079 C4 -0.1639421000 3 C10_0 C -0.3734094644 1.1786633880 -0.2686322398 C3 -0.1193350000 2 C2_0 C -0.2964720523 0.7369979398 -0.2908751873 C3 0.4659746000 2 H0_0 H -0.4890386312 0.8438674311 -0.3977792172 H 0.3325750000 0 C0_0 C -0.5949134406 1.0694827669 -0.4263639568 C2 0.5043514000 1 H1_0 H 0.0193087229 1.2357268097 -0.0628486793 H 0.0677642000 0 H2_0 H -0.1528469938 1.2222016610 -0.0276007097 H 0.0677642000 0 H3_0 H -0.1729593619 1.3365306828 -0.1148665370 H 0.0677642000 0 H8_0 H -0.4223376729 1.2716860931 -0.2967328183 H 0.1201610000 0 C3_0 C -0.3123325439 0.6433731769 -0.3602132454 C3 -0.3694294000 2 C7_0 C -0.1744417967 0.7121886433 -0.1896293819 C3 -0.1393062000 2 N2_0 N -0.7214516222 1.0680584146 -0.5069901623 N -0.4826460000 1 N1_0 N -0.4300053440 0.6582059116 -0.4654274166 N 0.6580224000 2 C4_0 C -0.2095842696 0.5334358433 -0.3283721369 C3 -0.0094750000 2 C6_0 C -0.0735149945 0.6031567051 -0.1593314867 C3 -0.1201610000 2 H7_0 H -0.1641609844 0.7773389163 -0.1334644353 H 0.1201610000 0 O0_0 O -0.5641188755 0.7320914057 -0.4961589454 O1 -0.3770620000 2 O1_0 O -0.3967972367 0.5979724398 -0.5234715953 O1 -0.3770620000 2 C5_0 C -0.0903238191 0.5128628945 -0.2284490843 C3 -0.1201610000 2 H4_0 H -0.2282824130 0.4650490159 -0.3842942241 H 0.1201610000 0 H6_0 H 0.0187417094 0.5862035545 -0.0805832066 H 0.1201610000 0 H5_0 H -0.0102038923 0.4278030897 -0.2031685755 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2687 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 8.9225049538 _cell_length_b 8.1841351656 _cell_length_c 16.5015897088 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4224108956 0.9723247467 0.3934425566 S2 -0.0456008000 3 C8_0 C -0.4930287837 0.7772320517 0.4020503528 C3 0.4517458000 2 C11_0 C -0.5228789316 1.0127411753 0.3056527653 C3 0.0995224000 2 N0_0 N -0.4528304181 0.6605787742 0.4574837122 N -0.5066723000 2 C9_0 C -0.5944341394 0.7464120743 0.3387130361 C3 -0.4854364000 2 C1_0 C -0.5129432812 1.1769708378 0.2665685398 C4 -0.1639421000 3 C10_0 C -0.6086031980 0.8809032676 0.2840682372 C3 -0.1193350000 2 C2_0 C -0.3522687934 0.6657465273 0.5200538174 C3 0.4659746000 2 H0_0 H -0.4838031971 0.5414480782 0.4444526431 H 0.3325750000 0 C0_0 C -0.6723522308 0.5976989651 0.3318504557 C2 0.5043514000 1 H1_0 H -0.4834519569 1.1658492361 0.2020444589 H 0.0677642000 0 H2_0 H -0.4295209530 1.2549263961 0.2962049663 H 0.0677642000 0 H3_0 H -0.6204566531 1.2419519930 0.2705160898 H 0.0677642000 0 H8_0 H -0.6804628108 0.8782775542 0.2307945787 H 0.1201610000 0 C3_0 C -0.3001349876 0.5173852265 0.5570786878 C3 -0.3694294000 2 C7_0 C -0.2947039795 0.8139032003 0.5513293858 C3 -0.1393062000 2 N2_0 N -0.7389968566 0.4745710779 0.3276986576 N -0.4826460000 1 N1_0 N -0.3471990779 0.3584394631 0.5305567471 N 0.6580224000 2 C4_0 C -0.1969309172 0.5222061941 0.6213360731 C3 -0.0094750000 2 C6_0 C -0.1915373559 0.8148942130 0.6139552049 C3 -0.1201610000 2 H7_0 H -0.3333259735 0.9306669633 0.5276665834 H 0.1201610000 0 O0_0 O -0.4449419501 0.3469744531 0.4753934408 O1 -0.3770620000 2 O1_0 O -0.2908528371 0.2342148840 0.5624356538 O1 -0.3770620000 2 C5_0 C -0.1422245264 0.6689528343 0.6498474423 C3 -0.1201610000 2 H4_0 H -0.1621571005 0.4067176021 0.6478219614 H 0.1201610000 0 H6_0 H -0.1498672211 0.9319940937 0.6359571239 H 0.1201610000 0 H5_0 H -0.0643271954 0.6711481899 0.7004759306 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2688 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.3909025858 _cell_length_b 13.6998123031 _cell_length_c 9.4657661833 _cell_angle_alpha 90.0000000000 _cell_angle_beta 112.6626585129 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4289433101 0.6383518107 -0.9416163896 S2 -0.0456008000 3 C8_0 C -0.3719836295 0.7493003335 -0.8525920330 C3 0.4517458000 2 C11_0 C -0.2606697447 0.5983906641 -0.9073589289 C3 0.0995224000 2 N0_0 N -0.4547694927 0.8254324602 -0.8449805933 N -0.5066723000 2 C9_0 C -0.2266029364 0.7553906660 -0.8020832951 C3 -0.4854364000 2 C1_0 C -0.2365250736 0.4983358131 -0.9533104294 C4 -0.1639421000 3 C10_0 C -0.1652848975 0.6690016491 -0.8337114856 C3 -0.1193350000 2 C2_0 C -0.5935597635 0.8271504510 -0.8700552328 C3 0.4659746000 2 H0_0 H -0.4116385642 0.8944391247 -0.8294177424 H 0.3325750000 0 C0_0 C -0.1532526121 0.8412984201 -0.7366534043 C2 0.5043514000 1 H1_0 H -0.1249019628 0.4875538047 -0.9253737863 H 0.0677642000 0 H2_0 H -0.2926218684 0.4866403869 -1.0767867651 H 0.0677642000 0 H3_0 H -0.2710920146 0.4420161269 -0.8928696847 H 0.0677642000 0 H8_0 H -0.0535312836 0.6593782920 -0.8003344154 H 0.1201610000 0 C3_0 C -0.6691308954 0.9172527586 -0.8964601636 C3 -0.3694294000 2 C7_0 C -0.6691981752 0.7412108825 -0.8708737767 C3 -0.1393062000 2 N2_0 N -0.0954430894 0.9143900947 -0.6859000186 N -0.4826460000 1 N1_0 N -0.6028942547 1.0102457856 -0.8875942934 N 0.6580224000 2 C4_0 C -0.8136827666 0.9180923006 -0.9321295872 C3 -0.0094750000 2 C6_0 C -0.8111438720 0.7437542552 -0.9039397210 C3 -0.1201610000 2 H7_0 H -0.6133247873 0.6722830417 -0.8386334692 H 0.1201610000 0 O0_0 O -0.4705010043 1.0143314711 -0.8347162108 O1 -0.3770620000 2 O1_0 O -0.6754994823 1.0850846850 -0.9294713438 O1 -0.3770620000 2 C5_0 C -0.8853029381 0.8323038611 -0.9373027781 C3 -0.1201610000 2 H4_0 H -0.8653821749 0.9887302876 -0.9529317215 H 0.1201610000 0 H6_0 H -0.8651520435 0.6756235031 -0.9031200468 H 0.1201610000 0 H5_0 H -0.9969505267 0.8337847882 -0.9633910158 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2689 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.8063012445 _cell_length_b 4.1657809271 _cell_length_c 32.6027116004 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.2140056184 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1485537394 0.6399351930 -0.1270240929 S2 -0.0456008000 3 C8_0 C 0.2344260996 0.4485355282 -0.1311898054 C3 0.4517458000 2 C11_0 C 0.1348212739 0.6514287749 -0.1798465815 C3 0.0995224000 2 N0_0 N 0.2725685797 0.3558534053 -0.0961956049 N -0.5066723000 2 C9_0 C 0.2520199813 0.3999995419 -0.1724239361 C3 -0.4854364000 2 C1_0 C 0.0653034410 0.7904099334 -0.1984644866 C4 -0.1639421000 3 C10_0 C 0.1950132082 0.5182656894 -0.1995982121 C3 -0.1193350000 2 C2_0 C 0.3472041962 0.4043600988 -0.0872019521 C3 0.4659746000 2 H0_0 H 0.2440657657 0.2450220894 -0.0726937621 H 0.3325750000 0 C0_0 C 0.3160612572 0.2317198525 -0.1859357381 C2 0.5043514000 1 H1_0 H 0.0679317481 0.7620146954 -0.2318921378 H 0.0677642000 0 H2_0 H 0.0599138487 1.0479062836 -0.1917335831 H 0.0677642000 0 H3_0 H 0.0137735230 0.6725448072 -0.1876481999 H 0.0677642000 0 H8_0 H 0.1978115492 0.4963851698 -0.2328084746 H 0.1201610000 0 C3_0 C 0.3802667685 0.2783795031 -0.0506045602 C3 -0.3694294000 2 C7_0 C 0.3939983533 0.5885039090 -0.1129379099 C3 -0.1393062000 2 N2_0 N 0.3684366659 0.0880186204 -0.1974648757 N -0.4826460000 1 N1_0 N 0.3379684570 0.0919698048 -0.0214806360 N 0.6580224000 2 C4_0 C 0.4563154365 0.3317701688 -0.0415810544 C3 -0.0094750000 2 C6_0 C 0.4686865316 0.6403076140 -0.1032710974 C3 -0.1201610000 2 H7_0 H 0.3705576148 0.6970682397 -0.1404765796 H 0.1201610000 0 O0_0 O 0.2709430081 0.0206082096 -0.0298157412 O1 -0.3770620000 2 O1_0 O 0.3687776434 0.0057214879 0.0110754246 O1 -0.3770620000 2 C5_0 C 0.5009555627 0.5106640486 -0.0675664659 C3 -0.1201610000 2 H4_0 H 0.4789967144 0.2284776683 -0.0135808272 H 0.1201610000 0 H6_0 H 0.5023712738 0.7889285921 -0.1236721241 H 0.1201610000 0 H5_0 H 0.5596862799 0.5528349042 -0.0598826014 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2690 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 4.8984926135 _cell_length_b 19.8216423058 _cell_length_c 24.5443330772 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2143826792 0.4321589000 0.6985412947 S2 -0.0456008000 3 C8_0 C 0.0117382552 0.3995784739 0.6472978588 C3 0.4517458000 2 C11_0 C 0.3261269498 0.4992164814 0.6590335938 C3 0.0995224000 2 N0_0 N -0.1468715218 0.3434152946 0.6574120630 N -0.5066723000 2 C9_0 C 0.0336655328 0.4396617595 0.6006419023 C3 -0.4854364000 2 C1_0 C 0.5201925200 0.5499615398 0.6818010893 C4 -0.1639421000 3 C10_0 C 0.2162164761 0.4955611113 0.6077405092 C3 -0.1193350000 2 C2_0 C -0.1690866064 0.2860394351 0.6262091842 C3 0.4659746000 2 H0_0 H -0.2519220848 0.3394700815 0.6936084460 H 0.3325750000 0 C0_0 C -0.1255586891 0.4293582851 0.5534291454 C2 0.5043514000 1 H1_0 H 0.7248727269 0.5283329342 0.6879338652 H 0.0677642000 0 H2_0 H 0.4504127135 0.5704906774 0.7209577533 H 0.0677642000 0 H3_0 H 0.5394815885 0.5923909508 0.6535059494 H 0.0677642000 0 H8_0 H 0.2610918949 0.5312955669 0.5751913001 H 0.1201610000 0 C3_0 C -0.3571783413 0.2336135484 0.6401233956 C3 -0.3694294000 2 C7_0 C -0.0022041213 0.2751354178 0.5800954375 C3 -0.1393062000 2 N2_0 N -0.2605893549 0.4210761804 0.5146630587 N -0.4826460000 1 N1_0 N -0.5295828413 0.2369291241 0.6877116813 N 0.6580224000 2 C4_0 C -0.3801261460 0.1755624236 0.6076720314 C3 -0.0094750000 2 C6_0 C -0.0231153010 0.2167536140 0.5494763624 C3 -0.1201610000 2 H7_0 H 0.1495456024 0.3130526009 0.5694838343 H 0.1201610000 0 O0_0 O -0.5175127574 0.2885645628 0.7175473185 O1 -0.3770620000 2 O1_0 O -0.6858597929 0.1891660412 0.6979609032 O1 -0.3770620000 2 C5_0 C -0.2156490611 0.1667249973 0.5624882283 C3 -0.1201610000 2 H4_0 H -0.5292352799 0.1377694772 0.6197193064 H 0.1201610000 0 H6_0 H 0.1140998840 0.2092570219 0.5150542445 H 0.1201610000 0 H5_0 H -0.2309629399 0.1212131484 0.5378870798 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2691 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 13.2553528615 _cell_length_b 8.1546686616 _cell_length_c 22.6495858421 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8630175505 0.4838932178 0.5641750555 S2 -0.0456008000 3 C8_0 C -0.8756699208 0.3056455384 0.5240104520 C3 0.4517458000 2 C11_0 C -0.8606714224 0.3807685721 0.6312406833 C3 0.0995224000 2 N0_0 N -0.8817077376 0.2898820676 0.4638926744 N -0.5066723000 2 C9_0 C -0.8803716246 0.1703631881 0.5622764121 C3 -0.4854364000 2 C1_0 C -0.8435444564 0.4738778132 0.6871702068 C4 -0.1639421000 3 C10_0 C -0.8727197288 0.2156024688 0.6229463288 C3 -0.1193350000 2 C2_0 C -0.8782705164 0.4024918752 0.4191899078 C3 0.4659746000 2 H0_0 H -0.8969181085 0.1732993233 0.4482004177 H 0.3325750000 0 C0_0 C -0.8873506952 0.0087687666 0.5408730051 C2 0.5043514000 1 H1_0 H -0.8856960984 0.4176770374 0.7236547162 H 0.0677642000 0 H2_0 H -0.8680848443 0.6021368452 0.6835731996 H 0.0677642000 0 H3_0 H -0.7630858332 0.4746363915 0.6992735195 H 0.0677642000 0 H8_0 H -0.8771862583 0.1268103822 0.6586834422 H 0.1201610000 0 C3_0 C -0.9031717097 0.3546469495 0.3599199266 C3 -0.3694294000 2 C7_0 C -0.8543418724 0.5695080472 0.4281408260 C3 -0.1393062000 2 N2_0 N -0.8904510977 -0.1238034719 0.5210503560 N -0.4826460000 1 N1_0 N -0.9376900948 0.1930763154 0.3458956614 N 0.6580224000 2 C4_0 C -0.9004177413 0.4688501370 0.3133705092 C3 -0.0094750000 2 C6_0 C -0.8528180398 0.6799745185 0.3818104945 C3 -0.1201610000 2 H7_0 H -0.8385593074 0.6158648873 0.4721721638 H 0.1201610000 0 O0_0 O -0.9826544201 0.1690251133 0.2980027985 O1 -0.3770620000 2 O1_0 O -0.9232055995 0.0776951000 0.3822483656 O1 -0.3770620000 2 C5_0 C -0.8743885887 0.6302157574 0.3237413479 C3 -0.1201610000 2 H4_0 H -0.9217098832 0.4269874436 0.2695148506 H 0.1201610000 0 H6_0 H -0.8364277164 0.8082603933 0.3911609246 H 0.1201610000 0 H5_0 H -0.8739386078 0.7183193719 0.2876225646 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2692 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1686944870 _cell_length_b 13.5910083167 _cell_length_c 21.9372514120 _cell_angle_alpha 90.0000000000 _cell_angle_beta 79.6559636298 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4536434392 0.2138814990 -0.5369930191 S2 -0.0456008000 3 C8_0 C -0.3230466448 0.2280419452 -0.4673792851 C3 0.4517458000 2 C11_0 C -0.4073152038 0.3368593984 -0.5555013647 C3 0.0995224000 2 N0_0 N -0.2820315085 0.1442897373 -0.4332244995 N -0.5066723000 2 C9_0 C -0.2518289976 0.3267942670 -0.4580628148 C3 -0.4854364000 2 C1_0 C -0.4823499221 0.3749418089 -0.6151612490 C4 -0.1639421000 3 C10_0 C -0.3000744334 0.3875864835 -0.5089336769 C3 -0.1193350000 2 C2_0 C -0.4310961222 0.1223791620 -0.3738024165 C3 0.4659746000 2 H0_0 H -0.1641285343 0.0848967608 -0.4563249284 H 0.3325750000 0 C0_0 C -0.1327220682 0.3644902366 -0.4064772010 C2 0.5043514000 1 H1_0 H -0.7467325809 0.3764188773 -0.6142062738 H 0.0677642000 0 H2_0 H -0.3749819941 0.3282401668 -0.6544216495 H 0.0677642000 0 H3_0 H -0.3890648106 0.4501299285 -0.6237176417 H 0.0677642000 0 H8_0 H -0.2500648862 0.4661224947 -0.5109686214 H 0.1201610000 0 C3_0 C -0.3957808591 0.0278950350 -0.3469150529 C3 -0.3694294000 2 C7_0 C -0.6317435917 0.1913851038 -0.3368063670 C3 -0.1393062000 2 N2_0 N -0.0337038398 0.3990480156 -0.3645953346 N -0.4826460000 1 N1_0 N -0.1958757643 -0.0481555012 -0.3793635796 N 0.6580224000 2 C4_0 C -0.5624675805 0.0051160240 -0.2869434912 C3 -0.0094750000 2 C6_0 C -0.7930035497 0.1676382121 -0.2778861300 C3 -0.1201610000 2 H7_0 H -0.6652422858 0.2639262465 -0.3555618318 H 0.1201610000 0 O0_0 O -0.0501170709 -0.0317514714 -0.4343470274 O1 -0.3770620000 2 O1_0 O -0.1704826674 -0.1285454222 -0.3533911577 O1 -0.3770620000 2 C5_0 C -0.7619501529 0.0737602178 -0.2526331529 C3 -0.1201610000 2 H4_0 H -0.5307574120 -0.0679064995 -0.2686509414 H 0.1201610000 0 H6_0 H -0.9476319393 0.2232386739 -0.2513284054 H 0.1201610000 0 H5_0 H -0.8932837264 0.0536735234 -0.2069375035 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2693 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.2691215179 _cell_length_b 7.9181001109 _cell_length_c 11.2006858975 _cell_angle_alpha 95.1557517689 _cell_angle_beta 71.4811483944 _cell_angle_gamma 90.3412171606 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8293460671 0.2926735144 0.7522061249 S2 -0.0456008000 3 C8_0 C 1.0452361649 0.1880660440 0.6638084144 C3 0.4517458000 2 C11_0 C 0.7821878428 0.3515084150 0.6193958861 C3 0.0995224000 2 N0_0 N 1.1519353310 0.0875710693 0.7136412001 N -0.5066723000 2 C9_0 C 1.0776305231 0.2006404889 0.5352670059 C3 -0.4854364000 2 C1_0 C 0.5997641926 0.4473500573 0.6323480649 C4 -0.1639421000 3 C10_0 C 0.9266865545 0.2936468495 0.5114253209 C3 -0.1193350000 2 C2_0 C 1.1861426095 0.1199099216 0.8271021108 C3 0.4659746000 2 H0_0 H 1.1871932087 -0.0352085906 0.6743768096 H 0.3325750000 0 C0_0 C 1.2415351685 0.1270129493 0.4393234487 C2 0.5043514000 1 H1_0 H 0.5515889766 0.5346918869 0.7187103057 H 0.0677642000 0 H2_0 H 0.4808986283 0.3592242104 0.6356200920 H 0.0677642000 0 H3_0 H 0.6202564128 0.5209488322 0.5509518774 H 0.0677642000 0 H8_0 H 0.9277224794 0.3180505141 0.4172229151 H 0.1201610000 0 C3_0 C 1.2386452026 -0.0121419902 0.8897856642 C3 -0.3694294000 2 C7_0 C 1.1755517062 0.2869845479 0.8852095665 C3 -0.1393062000 2 N2_0 N 1.3758772383 0.0669357695 0.3582128156 N -0.4826460000 1 N1_0 N 1.2544276680 -0.1869889408 0.8403196721 N 0.6580224000 2 C4_0 C 1.2721231024 0.0245201331 1.0061360267 C3 -0.0094750000 2 C6_0 C 1.2104858052 0.3206407109 0.9993863186 C3 -0.1201610000 2 H7_0 H 1.1452853255 0.3917888007 0.8370673269 H 0.1201610000 0 O0_0 O 1.2241479204 -0.2272149549 0.7366427257 O1 -0.3770620000 2 O1_0 O 1.2966284749 -0.2962903626 0.9014680768 O1 -0.3770620000 2 C5_0 C 1.2566072256 0.1889714999 1.0619181216 C3 -0.1201610000 2 H4_0 H 1.3112183206 -0.0802858914 1.0503102725 H 0.1201610000 0 H6_0 H 1.2044340389 0.4519604837 1.0391449658 H 0.1201610000 0 H5_0 H 1.2835591549 0.2150881146 1.1519418941 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2694 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 7.2579146359 _cell_length_b 16.9883145945 _cell_length_c 10.7009864055 _cell_angle_alpha 90.0000000000 _cell_angle_beta 65.6753729189 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2853502733 0.1576286522 0.8013293574 S2 -0.0456008000 3 C8_0 C -1.2646108852 0.0735942569 0.8856268543 C3 0.4517458000 2 C11_0 C -1.2554862883 0.2201139060 0.9199784893 C3 0.0995224000 2 N0_0 N -1.2679405026 -0.0029669216 0.8462334807 N -0.5066723000 2 C9_0 C -1.2407036628 0.0945836423 1.0050218587 C3 -0.4854364000 2 C1_0 C -1.2581232803 0.3072281006 0.9043857128 C4 -0.1639421000 3 C10_0 C -1.2334472428 0.1777284069 1.0214228527 C3 -0.1193350000 2 C2_0 C -1.2639288579 -0.0350271727 0.7277497616 C3 0.4659746000 2 H0_0 H -1.2516650926 -0.0460809870 0.9095606398 H 0.3325750000 0 C0_0 C -1.2239104626 0.0391513379 1.0976026674 C2 0.5043514000 1 H1_0 H -1.4125761268 0.3299125508 0.9358958078 H 0.0677642000 0 H2_0 H -1.1698177480 0.3265793945 0.7984376039 H 0.0677642000 0 H3_0 H -1.1915969877 0.3348184237 0.9688081933 H 0.0677642000 0 H8_0 H -1.2092936424 0.2047345818 1.1055100293 H 0.1201610000 0 C3_0 C -1.2482177370 -0.1186424083 0.7068793569 C3 -0.3694294000 2 C7_0 C -1.2759514571 0.0106520298 0.6211239587 C3 -0.1393062000 2 N2_0 N -1.2131105306 -0.0067896422 1.1759882350 N -0.4826460000 1 N1_0 N -1.2434445991 -0.1726506423 0.8088034001 N 0.6580224000 2 C4_0 C -1.2337893021 -0.1518709966 0.5826743777 C3 -0.0094750000 2 C6_0 C -1.2603205287 -0.0229154064 0.4995377225 C3 -0.1201610000 2 H7_0 H -1.2989053256 0.0737579986 0.6345472376 H 0.1201610000 0 O0_0 O -1.2462066150 -0.2446755831 0.7883820333 O1 -0.3770620000 2 O1_0 O -1.2345310098 -0.1460248479 0.9170218239 O1 -0.3770620000 2 C5_0 C -1.2359274633 -0.1045506939 0.4782211237 C3 -0.1201610000 2 H4_0 H -1.2205824568 -0.2156085841 0.5711904228 H 0.1201610000 0 H6_0 H -1.2671567015 0.0140022937 0.4183220933 H 0.1201610000 0 H5_0 H -1.2219038620 -0.1304785348 0.3817545934 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2695 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.2237958450 _cell_length_b 9.0053013534 _cell_length_c 31.7454594706 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.1453601062 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2981773247 0.2205587700 -0.6284871857 S2 -0.0456008000 3 C8_0 C 0.1839417765 0.0370051361 -0.6326112685 C3 0.4517458000 2 C11_0 C 0.3175214844 0.2480086802 -0.6827256714 C3 0.0995224000 2 N0_0 N 0.1186304083 -0.0459389851 -0.5963468565 N -0.5066723000 2 C9_0 C 0.1650622320 -0.0012000006 -0.6750883824 C3 -0.4854364000 2 C1_0 C 0.4088107461 0.3942697153 -0.7021014481 C4 -0.1639421000 3 C10_0 C 0.2429331166 0.1199986346 -0.7031182607 C3 -0.1193350000 2 C2_0 C 0.2415437079 -0.1823048870 -0.5870252247 C3 0.4659746000 2 H0_0 H -0.0176881258 -0.0001605650 -0.5716115329 H 0.3325750000 0 C0_0 C 0.0651790134 -0.1408957339 -0.6893989405 C2 0.5043514000 1 H1_0 H 0.6588281748 0.4214010373 -0.6980354004 H 0.0677642000 0 H2_0 H 0.2648953479 0.4869321216 -0.6888710112 H 0.0677642000 0 H3_0 H 0.3770331586 0.3890233182 -0.7360750441 H 0.0677642000 0 H8_0 H 0.2334669337 0.1134390737 -0.7372382359 H 0.1201610000 0 C3_0 C 0.1633022711 -0.2543250148 -0.5476387977 C3 -0.3694294000 2 C7_0 C 0.4597597548 -0.2559803330 -0.6154086613 C3 -0.1393062000 2 N2_0 N -0.0191533672 -0.2560303587 -0.7016530740 N -0.4826460000 1 N1_0 N -0.0528033990 -0.1902960329 -0.5157204090 N 0.6580224000 2 C4_0 C 0.2949380371 -0.3928118432 -0.5385195528 C3 -0.0094750000 2 C6_0 C 0.5873471801 -0.3923335738 -0.6058574018 C3 -0.1201610000 2 H7_0 H 0.5327143507 -0.2033153813 -0.6452392604 H 0.1201610000 0 O0_0 O -0.2077257948 -0.0765458649 -0.5246009574 O1 -0.3770620000 2 O1_0 O -0.0843892053 -0.2499171051 -0.4802002091 O1 -0.3770620000 2 C5_0 C 0.5031625728 -0.4634619808 -0.5673336337 C3 -0.1201610000 2 H4_0 H 0.2259071057 -0.4428970390 -0.5081812536 H 0.1201610000 0 H6_0 H 0.7587166472 -0.4430935905 -0.6287282428 H 0.1201610000 0 H5_0 H 0.6005014044 -0.5717262067 -0.5600571589 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2696 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.2682568318 _cell_length_b 10.1027707406 _cell_length_c 13.1577341918 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.0459525340 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1666198338 0.2927437824 -0.0718967889 S2 -0.0456008000 3 C8_0 C -0.3099746656 0.1797667582 -0.0888393910 C3 0.4517458000 2 C11_0 C -0.2520545929 0.4018576086 -0.0016413120 C3 0.0995224000 2 N0_0 N -0.3190858069 0.0613246729 -0.1407836178 N -0.5066723000 2 C9_0 C -0.4227747869 0.2290619821 -0.0440779021 C3 -0.4854364000 2 C1_0 C -0.1779328830 0.5270326811 0.0421185125 C4 -0.1639421000 3 C10_0 C -0.3867448506 0.3537920858 0.0065137518 C3 -0.1193350000 2 C2_0 C -0.2116416452 -0.0242268472 -0.1565597737 C3 0.4659746000 2 H0_0 H -0.4230283672 0.0184769544 -0.1602903191 H 0.3325750000 0 C0_0 C -0.5591588773 0.1647125107 -0.0503217147 C2 0.5043514000 1 H1_0 H -0.0705862258 0.5085418248 0.0961048929 H 0.0677642000 0 H2_0 H -0.2480944762 0.5792527312 0.0859507074 H 0.0677642000 0 H3_0 H -0.1592550200 0.5944679756 -0.0192789403 H 0.0677642000 0 H8_0 H -0.4580898250 0.4028852988 0.0501336774 H 0.1201610000 0 C3_0 C -0.2490047627 -0.1583338965 -0.1874485067 C3 -0.3694294000 2 C7_0 C -0.0603755435 0.0104906775 -0.1410877966 C3 -0.1393062000 2 N2_0 N -0.6755508475 0.1158878543 -0.0569498822 N -0.4826460000 1 N1_0 N -0.3950768110 -0.2114796300 -0.1954360095 N 0.6580224000 2 C4_0 C -0.1412808198 -0.2473827504 -0.2059556351 C3 -0.0094750000 2 C6_0 C 0.0444052796 -0.0786933143 -0.1592136318 C3 -0.1201610000 2 H7_0 H -0.0232709455 0.1086983461 -0.1128328487 H 0.1201610000 0 O0_0 O -0.5027856102 -0.1334240502 -0.1996839209 O1 -0.3770620000 2 O1_0 O -0.4114745271 -0.3341304150 -0.1974073351 O1 -0.3770620000 2 C5_0 C 0.0043115390 -0.2079874403 -0.1935437132 C3 -0.1201610000 2 H4_0 H -0.1773627965 -0.3469713306 -0.2310549153 H 0.1201610000 0 H6_0 H 0.1595520813 -0.0466399043 -0.1448004921 H 0.1201610000 0 H5_0 H 0.0875458570 -0.2768081340 -0.2083537975 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2697 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 11.8820614850 _cell_length_b 11.7764848571 _cell_length_c 8.5389778919 _cell_angle_alpha 90.0000000000 _cell_angle_beta 94.3260507047 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0883567248 0.5464128628 -0.6930119447 S2 -0.0456008000 3 C8_0 C -0.1749871745 0.6547928800 -0.7660492068 C3 0.4517458000 2 C11_0 C -0.1762951367 0.4417826201 -0.7765267795 C3 0.0995224000 2 N0_0 N -0.1490037313 0.7679087552 -0.7338364690 N -0.5066723000 2 C9_0 C -0.2693620578 0.6102487383 -0.8520091681 C3 -0.4854364000 2 C1_0 C -0.1458611888 0.3193985084 -0.7582613825 C4 -0.1639421000 3 C10_0 C -0.2695005402 0.4888918407 -0.8558302085 C3 -0.1193350000 2 C2_0 C -0.2095563270 0.8385647424 -0.6434277036 C3 0.4659746000 2 H0_0 H -0.0701294858 0.7988864224 -0.7512620175 H 0.3325750000 0 C0_0 C -0.3536952116 0.6794697437 -0.9285387931 C2 0.5043514000 1 H1_0 H -0.2189089142 0.2666659193 -0.7962732263 H 0.0677642000 0 H2_0 H -0.1203472270 0.2971521571 -0.6357785330 H 0.0677642000 0 H3_0 H -0.0757772961 0.2958222601 -0.8289390466 H 0.0677642000 0 H8_0 H -0.3373671955 0.4398763872 -0.9155386969 H 0.1201610000 0 C3_0 C -0.1711834434 0.9502590539 -0.6009929232 C3 -0.3694294000 2 C7_0 C -0.3127292816 0.8032457794 -0.5867435072 C3 -0.1393062000 2 N2_0 N -0.4223914822 0.7382982878 -0.9915491837 N -0.4826460000 1 N1_0 N -0.0666480494 0.9959461605 -0.6489244361 N 0.6580224000 2 C4_0 C -0.2351488614 1.0211346362 -0.5096835424 C3 -0.0094750000 2 C6_0 C -0.3731481162 0.8738213845 -0.4944911602 C3 -0.1201610000 2 H7_0 H -0.3444972405 0.7185032780 -0.6153751288 H 0.1201610000 0 O0_0 O -0.0101993131 0.9383529199 -0.7394282355 O1 -0.3770620000 2 O1_0 O -0.0347622917 1.0914212769 -0.6004703958 O1 -0.3770620000 2 C5_0 C -0.3354349445 0.9839902115 -0.4557823723 C3 -0.1201610000 2 H4_0 H -0.2030113020 1.1059412026 -0.4835047235 H 0.1201610000 0 H6_0 H -0.4516529545 0.8426884571 -0.4517112647 H 0.1201610000 0 H5_0 H -0.3846513629 1.0400851601 -0.3862342687 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2698 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 15.9204470736 _cell_length_b 4.3280948534 _cell_length_c 17.5924035656 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.5210493884 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2617048672 1.0252225582 0.6207817095 S2 -0.0456008000 3 C8_0 C -0.2720119531 0.8171581678 0.5379688311 C3 0.4517458000 2 C11_0 C -0.3697459460 1.0685832592 0.6374962234 C3 0.0995224000 2 N0_0 N -0.2020970137 0.7046250773 0.4964900612 N -0.5066723000 2 C9_0 C -0.3569587071 0.7860317139 0.5239167891 C3 -0.4854364000 2 C1_0 C -0.4066940399 1.2335915281 0.7062058126 C4 -0.1639421000 3 C10_0 C -0.4116527705 0.9313267261 0.5807198300 C3 -0.1193350000 2 C2_0 C -0.1815294131 0.7608140186 0.4206952472 C3 0.4659746000 2 H0_0 H -0.1573579011 0.5772088096 0.5223970818 H 0.3325750000 0 C0_0 C -0.3846734212 0.6177446829 0.4614131110 C2 0.5043514000 1 H1_0 H -0.3810082276 1.4681193316 0.7108204753 H 0.0677642000 0 H2_0 H -0.3958099716 1.1117985775 0.7596404883 H 0.0677642000 0 H3_0 H -0.4748123569 1.2553803392 0.7014151966 H 0.0677642000 0 H8_0 H -0.4799170881 0.9234821035 0.5804151248 H 0.1201610000 0 C3_0 C -0.1095435535 0.6231618414 0.3820146133 C3 -0.3694294000 2 C7_0 C -0.2297287695 0.9645894009 0.3782833977 C3 -0.1393062000 2 N2_0 N -0.4063536692 0.4778892115 0.4091050360 N -0.4826460000 1 N1_0 N -0.0566370202 0.4064633500 0.4189645538 N 0.6580224000 2 C4_0 C -0.0884491612 0.6901727542 0.3051071778 C3 -0.0094750000 2 C6_0 C -0.2078568178 1.0270033889 0.3026284459 C3 -0.1201610000 2 H7_0 H -0.2839346618 1.0798073400 0.4061846142 H 0.1201610000 0 O0_0 O -0.0756322822 0.3300129413 0.4870370516 O1 -0.3770620000 2 O1_0 O 0.0057901709 0.2966682526 0.3825307857 O1 -0.3770620000 2 C5_0 C -0.1370875112 0.8897540353 0.2649941220 C3 -0.1201610000 2 H4_0 H -0.0331437073 0.5796247212 0.2779559792 H 0.1201610000 0 H6_0 H -0.2459187286 1.1915209466 0.2728649283 H 0.1201610000 0 H5_0 H -0.1195551562 0.9397899981 0.2055119832 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2699 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 11.6654013729 _cell_length_b 17.2530517038 _cell_length_c 9.4763568692 _cell_angle_alpha 90.0000000000 _cell_angle_beta 139.1086560032 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5982540032 0.0843259041 0.1479326961 S2 -0.0456008000 3 C8_0 C 0.5641174625 0.1814335771 0.1486574874 C3 0.4517458000 2 C11_0 C 0.7260894057 0.1018738795 0.1191454685 C3 0.0995224000 2 N0_0 N 0.4694600036 0.2137758437 0.1684319183 N -0.5066723000 2 C9_0 C 0.6509911831 0.2261595759 0.1270820553 C3 -0.4854364000 2 C1_0 C 0.8082951501 0.0357930737 0.1192427726 C4 -0.1639421000 3 C10_0 C 0.7414824920 0.1798109445 0.1099201138 C3 -0.1193350000 2 C2_0 C 0.3744290007 0.1820134716 0.1880574041 C3 0.4659746000 2 H0_0 H 0.4652298531 0.2739581280 0.1687064100 H 0.3325750000 0 C0_0 C 0.6509280944 0.3078316148 0.1280360463 C2 0.5043514000 1 H1_0 H 0.7327734403 -0.0178702975 0.0593616972 H 0.0677642000 0 H2_0 H 0.9395080081 0.0235013673 0.2839031391 H 0.0677642000 0 H3_0 H 0.8204500581 0.0496918336 0.0179616163 H 0.0677642000 0 H8_0 H 0.8172754023 0.2041227688 0.0940396554 H 0.1201610000 0 C3_0 C 0.2929105472 0.2315457124 0.2147792651 C3 -0.3694294000 2 C7_0 C 0.3507734407 0.1013688231 0.1842155253 C3 -0.1393062000 2 N2_0 N 0.6522242229 0.3757245577 0.1319787891 N -0.4826460000 1 N1_0 N 0.3001162761 0.3145064727 0.2130924623 N 0.6580224000 2 C4_0 C 0.2000820650 0.2000534190 0.2430183414 C3 -0.0094750000 2 C6_0 C 0.2587858424 0.0715289754 0.2120525583 C3 -0.1201610000 2 H7_0 H 0.4038531545 0.0613309393 0.1560725923 H 0.1201610000 0 O0_0 O 0.2252918114 0.3542579669 0.2354785809 O1 -0.3770620000 2 O1_0 O 0.3820437879 0.3460381513 0.1880443923 O1 -0.3770620000 2 C5_0 C 0.1845479176 0.1208689697 0.2448680887 C3 -0.1201610000 2 H4_0 H 0.1405312624 0.2404821422 0.2614681862 H 0.1201610000 0 H6_0 H 0.2427486792 0.0088689433 0.2063971911 H 0.1201610000 0 H5_0 H 0.1142287144 0.0971116185 0.2694313623 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2700 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.9827512735 _cell_length_b 9.9508080279 _cell_length_c 16.2949700226 _cell_angle_alpha 90.0000000000 _cell_angle_beta 122.4785528946 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.2127391535 0.4515807841 -0.6549706297 S2 -0.0456008000 3 C8_0 C -1.0141977432 0.4135781974 -0.6428767419 C3 0.4517458000 2 C11_0 C -1.2909268982 0.2883485930 -0.6866629423 C3 0.0995224000 2 N0_0 N -0.8785986382 0.5001790734 -0.6201603368 N -0.5066723000 2 C9_0 C -1.0100305720 0.2766994859 -0.6625389712 C3 -0.4854364000 2 C1_0 C -1.4706909092 0.2542797815 -0.7096799288 C4 -0.1639421000 3 C10_0 C -1.1679694399 0.2074449814 -0.6868244738 C3 -0.1193350000 2 C2_0 C -0.8518746910 0.6325621809 -0.5931867520 C3 0.4659746000 2 H0_0 H -0.7728530464 0.4611709587 -0.6213500694 H 0.3325750000 0 C0_0 C -0.8668711110 0.2153478251 -0.6604617930 C2 0.5043514000 1 H1_0 H -1.5734725711 0.2950061254 -0.7808361899 H 0.0677642000 0 H2_0 H -1.4952076337 0.2934637675 -0.6551745878 H 0.0677642000 0 H3_0 H -1.4875770796 0.1449918852 -0.7125195978 H 0.0677642000 0 H8_0 H -1.1887038564 0.1008260366 -0.7043884184 H 0.1201610000 0 C3_0 C -0.6949297988 0.7006579808 -0.5736420662 C3 -0.3694294000 2 C7_0 C -0.9734974871 0.7091296506 -0.5829104452 C3 -0.1393062000 2 N2_0 N -0.7493474383 0.1622985105 -0.6593203927 N -0.4826460000 1 N1_0 N -0.5607734848 0.6363316837 -0.5821217742 N 0.6580224000 2 C4_0 C -0.6661660165 0.8363262119 -0.5453247129 C3 -0.0094750000 2 C6_0 C -0.9419031068 0.8425085770 -0.5547831024 C3 -0.1201610000 2 H7_0 H -1.0944971050 0.6633145981 -0.5964910957 H 0.1201610000 0 O0_0 O -0.4268125663 0.7003553857 -0.5631603315 O1 -0.3770620000 2 O1_0 O -0.5813744763 0.5142869634 -0.6092380635 O1 -0.3770620000 2 C5_0 C -0.7875571694 0.9074937669 -0.5354431410 C3 -0.1201610000 2 H4_0 H -0.5449729928 0.8824467125 -0.5311137941 H 0.1201610000 0 H6_0 H -1.0400005052 0.8966470584 -0.5476972734 H 0.1201610000 0 H5_0 H -0.7630982462 1.0126037526 -0.5136082827 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2701 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.5521862177 _cell_length_b 20.9875503748 _cell_length_c 14.0695598669 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.0427386549 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8585864463 -0.4024185538 0.8315976584 S2 -0.0456008000 3 C8_0 C -0.7105127580 -0.4486738172 0.8631724294 C3 0.4517458000 2 C11_0 C -0.7487030113 -0.3324804687 0.8303285462 C3 0.0995224000 2 N0_0 N -0.7077773917 -0.5136684420 0.8708068932 N -0.5066723000 2 C9_0 C -0.5812267314 -0.4101774987 0.8742866662 C3 -0.4854364000 2 C1_0 C -0.8103239395 -0.2710601099 0.7993556807 C4 -0.1639421000 3 C10_0 C -0.6061680585 -0.3443819002 0.8564403125 C3 -0.1193350000 2 C2_0 C -0.8263060155 -0.5585344709 0.8838745374 C3 0.4659746000 2 H0_0 H -0.5990579373 -0.5337787956 0.8755399769 H 0.3325750000 0 C0_0 C -0.4390878556 -0.4355433600 0.8942210164 C2 0.5043514000 1 H1_0 H -0.9155279246 -0.2533417460 0.8513488626 H 0.0677642000 0 H2_0 H -0.8429216692 -0.2753893450 0.7279661697 H 0.0677642000 0 H3_0 H -0.7167758863 -0.2345788311 0.7928035922 H 0.0677642000 0 H8_0 H -0.5178648062 -0.3078152731 0.8607304187 H 0.1201610000 0 C3_0 C -0.7904397352 -0.6233241234 0.9040791159 C3 -0.3694294000 2 C7_0 C -0.9870358786 -0.5444656837 0.8816767087 C3 -0.1393062000 2 N2_0 N -0.3200532109 -0.4575234069 0.9083435092 N -0.4826460000 1 N1_0 N -0.6329986187 -0.6437475450 0.9108702484 N 0.6580224000 2 C4_0 C -0.9112833677 -0.6698784189 0.9217134325 C3 -0.0094750000 2 C6_0 C -1.1037212187 -0.5912555528 0.8972370004 C3 -0.1201610000 2 H7_0 H -1.0235481721 -0.4960305514 0.8694335731 H 0.1201610000 0 O0_0 O -0.5151646830 -0.6067340688 0.8840385353 O1 -0.3770620000 2 O1_0 O -0.6146050983 -0.6981510931 0.9428874099 O1 -0.3770620000 2 C5_0 C -1.0666084655 -0.6543834479 0.9174932721 C3 -0.1201610000 2 H4_0 H -0.8782102591 -0.7177134524 0.9399536851 H 0.1201610000 0 H6_0 H -1.2261938773 -0.5781214713 0.8951222512 H 0.1201610000 0 H5_0 H -1.1603766300 -0.6902721243 0.9321805756 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2702 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 17.5625726742 _cell_length_b 12.4005651490 _cell_length_c 15.3322127129 _cell_angle_alpha 90.0000000000 _cell_angle_beta 131.7612186570 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0996426927 0.7241908484 -0.1288645604 S2 -0.0456008000 3 C8_0 C -0.1138179323 0.7140170848 -0.2508859162 C3 0.4517458000 2 C11_0 C -0.1123492316 0.8633997296 -0.1392508343 C3 0.0995224000 2 N0_0 N -0.1133399222 0.6212638885 -0.2990772743 N -0.5066723000 2 C9_0 C -0.1271504421 0.8168653782 -0.2977218387 C3 -0.4854364000 2 C1_0 C -0.1072793215 0.9233267971 -0.0512494378 C4 -0.1639421000 3 C10_0 C -0.1268689533 0.9005834898 -0.2334848917 C3 -0.1193350000 2 C2_0 C -0.1194248550 0.5148841343 -0.2808337573 C3 0.4659746000 2 H0_0 H -0.1197929365 0.6310873585 -0.3708601396 H 0.3325750000 0 C0_0 C -0.1401567976 0.8317910468 -0.3980870159 C2 0.5043514000 1 H1_0 H -0.1272758412 1.0084128984 -0.0755520215 H 0.0677642000 0 H2_0 H -0.0303867238 0.9203803708 0.0361562749 H 0.0677642000 0 H3_0 H -0.1603998568 0.8894953843 -0.0434821612 H 0.0677642000 0 H8_0 H -0.1399423150 0.9849555644 -0.2594172656 H 0.1201610000 0 C3_0 C -0.1379362027 0.4348403843 -0.3607863627 C3 -0.3694294000 2 C7_0 C -0.1116199039 0.4771633226 -0.1880260753 C3 -0.1393062000 2 N2_0 N -0.1499022342 0.8406558688 -0.4811781966 N -0.4826460000 1 N1_0 N -0.1580854606 0.4628598665 -0.4650351754 N 0.6580224000 2 C4_0 C -0.1433408675 0.3246773155 -0.3435116011 C3 -0.0094750000 2 C6_0 C -0.1186024782 0.3685357627 -0.1735284656 C3 -0.1201610000 2 H7_0 H -0.1015903988 0.5337338812 -0.1269267824 H 0.1201610000 0 O0_0 O -0.1354979123 0.5564674559 -0.4749396779 O1 -0.3770620000 2 O1_0 O -0.1981936035 0.3946907897 -0.5448684621 O1 -0.3770620000 2 C5_0 C -0.1325798909 0.2909670264 -0.2499888951 C3 -0.1201610000 2 H4_0 H -0.1572343328 0.2675424801 -0.4065837694 H 0.1201610000 0 H6_0 H -0.1142627170 0.3440947137 -0.1020547878 H 0.1201610000 0 H5_0 H -0.1379911188 0.2056756137 -0.2380070892 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2703 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 8.2686815572 _cell_length_b 7.7991053782 _cell_length_c 10.2678813485 _cell_angle_alpha 109.3888358126 _cell_angle_beta 77.8755355636 _cell_angle_gamma 86.6465237927 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.9811474737 0.6400754086 0.2820415492 S2 -0.0456008000 3 C8_0 C 1.1583932131 0.6061234171 0.3396273160 C3 0.4517458000 2 C11_0 C 0.8690524107 0.7785858034 0.4513883191 C3 0.0995224000 2 N0_0 N 1.3112263251 0.5151678076 0.2529799000 N -0.5066723000 2 C9_0 C 1.1295069029 0.6999018747 0.4864468051 C3 -0.4854364000 2 C1_0 C 0.6917214751 0.8562257981 0.4756659805 C4 -0.1639421000 3 C10_0 C 0.9645355962 0.7985680355 0.5480328115 C3 -0.1193350000 2 C2_0 C 1.3482146012 0.3711141576 0.1256772839 C3 0.4659746000 2 H0_0 H 1.4174467448 0.5608536197 0.2822846242 H 0.3325750000 0 C0_0 C 1.2519878811 0.6972089372 0.5628579024 C2 0.5043514000 1 H1_0 H 0.6058294377 0.7597288975 0.4941942450 H 0.0677642000 0 H2_0 H 0.6695116418 0.8899279418 0.3847699738 H 0.0677642000 0 H3_0 H 0.6595958900 0.9826279980 0.5697335380 H 0.0677642000 0 H8_0 H 0.9200648578 0.8811009874 0.6605787431 H 0.1201610000 0 C3_0 C 1.5177034738 0.3080734801 0.0452132803 C3 -0.3694294000 2 C7_0 C 1.2239198467 0.2759106659 0.0689797032 C3 -0.1393062000 2 N2_0 N 1.3552497128 0.6961851613 0.6252245336 N -0.4826460000 1 N1_0 N 1.6565168560 0.3909283780 0.0919388196 N 0.6580224000 2 C4_0 C 1.5561200946 0.1597775430 -0.0846716907 C3 -0.0094750000 2 C6_0 C 1.2649673735 0.1294832432 -0.0586906750 C3 -0.1201610000 2 H7_0 H 1.0933350470 0.3176440041 0.1266419169 H 0.1201610000 0 O0_0 O 1.6277910299 0.5367678813 0.1992792067 O1 -0.3770620000 2 O1_0 O 1.8016283377 0.3177640595 0.0240107906 O1 -0.3770620000 2 C5_0 C 1.4317086668 0.0703008931 -0.1373661130 C3 -0.1201610000 2 H4_0 H 1.6871493449 0.1180345437 -0.1405673622 H 0.1201610000 0 H6_0 H 1.1653742308 0.0585815706 -0.0977475644 H 0.1201610000 0 H5_0 H 1.4612700638 -0.0471039535 -0.2364415309 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2704 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c c n' _symmetry_Int_Tables_number 56 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z 3 -x,y+1/2,-z+1/2 4 x+1/2,-y,-z+1/2 5 -x,-y,-z 6 x+1/2,y+1/2,-z 7 x,-y+1/2,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 14.5855249566 _cell_length_b 20.8389504023 _cell_length_c 7.9610096797 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0709634812 0.4169427617 0.0877949063 S2 -0.0456008000 3 C8_0 C 0.1343640407 0.4808871959 0.1615558522 C3 0.4517458000 2 C11_0 C 0.1663945052 0.3788581025 0.0056743977 C3 0.0995224000 2 N0_0 N 0.0908025948 0.5295233867 0.2493062273 N -0.5066723000 2 C9_0 C 0.2271771220 0.4726282428 0.1227838833 C3 -0.4854364000 2 C1_0 C 0.1593726868 0.3151069327 -0.0790412596 C4 -0.1639421000 3 C10_0 C 0.2439833970 0.4144870315 0.0324470636 C3 -0.1193350000 2 C2_0 C 0.1020145741 0.5942033767 0.2268266637 C3 0.4659746000 2 H0_0 H 0.0409349195 0.5173208077 0.3348038979 H 0.3325750000 0 C0_0 C 0.2975174270 0.5148080516 0.1743578729 C2 0.5043514000 1 H1_0 H 0.1046854896 0.3137484745 -0.1737925981 H 0.0677642000 0 H2_0 H 0.1450756989 0.2760960467 0.0103902912 H 0.0677642000 0 H3_0 H 0.2245429168 0.3046997292 -0.1421875726 H 0.0677642000 0 H8_0 H 0.3117627291 0.4000294561 -0.0102143393 H 0.1201610000 0 C3_0 C 0.0564504109 0.6407129249 0.3296690969 C3 -0.3694294000 2 C7_0 C 0.1575880423 0.6185639601 0.0957826349 C3 -0.1393062000 2 N2_0 N 0.3557598514 0.5499511773 0.2166356501 N -0.4826460000 1 N1_0 N -0.0093275275 0.6233035403 0.4553703054 N 0.6580224000 2 C4_0 C 0.0709735886 0.7068602708 0.3051864428 C3 -0.0094750000 2 C6_0 C 0.1709087748 0.6835355219 0.0740452715 C3 -0.1201610000 2 H7_0 H 0.1872564228 0.5850815460 0.0065062865 H 0.1201610000 0 O0_0 O -0.0468639410 0.6661717852 0.5408773430 O1 -0.3770620000 2 O1_0 O -0.0296320102 0.5648646434 0.4734353034 O1 -0.3770620000 2 C5_0 C 0.1289162795 0.7286566762 0.1809083578 C3 -0.1201610000 2 H4_0 H 0.0340835481 0.7399412444 0.3862002514 H 0.1201610000 0 H6_0 H 0.2133000602 0.6994983290 -0.0307818836 H 0.1201610000 0 H5_0 H 0.1391633966 0.7799790521 0.1634063214 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2705 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.9651498835 _cell_length_b 7.4302858678 _cell_length_c 22.0722615179 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8374745021 0.4205252108 0.9829647920 S2 -0.0456008000 3 C8_0 C -0.7276052023 0.3910659246 1.0047263184 C3 0.4517458000 2 C11_0 C -0.8097456507 0.4513686443 0.9073540052 C3 0.0995224000 2 N0_0 N -0.6965422298 0.3598665736 1.0623747061 N -0.5066723000 2 C9_0 C -0.6714709013 0.4032643664 0.9538867507 C3 -0.4854364000 2 C1_0 C -0.8817758923 0.4839870201 0.8620647072 C4 -0.1639421000 3 C10_0 C -0.7193139543 0.4394903801 0.8991951510 C3 -0.1193350000 2 C2_0 C -0.7409279575 0.3380778952 1.1162269340 C3 0.4659746000 2 H0_0 H -0.6278910619 0.3572434631 1.0681712892 H 0.3325750000 0 C0_0 C -0.5792794148 0.3661810240 0.9556783678 C2 0.5043514000 1 H1_0 H -0.9130240606 0.6166345820 0.8682359026 H 0.0677642000 0 H2_0 H -0.9350648490 0.3825423396 0.8653128171 H 0.0677642000 0 H3_0 H -0.8541893035 0.4787205549 0.8161493229 H 0.0677642000 0 H8_0 H -0.6865634500 0.4539036462 0.8554276021 H 0.1201610000 0 C3_0 C -0.6928255227 0.3195848164 1.1721507709 C3 -0.3694294000 2 C7_0 C -0.8352172843 0.3318855712 1.1201796470 C3 -0.1393062000 2 N2_0 N -0.5035482378 0.3267315815 0.9561412021 N -0.4826460000 1 N1_0 N -0.5970121645 0.3143199502 1.1750383028 N 0.6580224000 2 C4_0 C -0.7385404933 0.3052067940 1.2275872278 C3 -0.0094750000 2 C6_0 C -0.8786896102 0.3185867785 1.1753496435 C3 -0.1201610000 2 H7_0 H -0.8761072534 0.3306210103 1.0794844830 H 0.1201610000 0 O0_0 O -0.5525694402 0.3248129389 1.1262601792 O1 -0.3770620000 2 O1_0 O -0.5593342176 0.2987198852 1.2251812486 O1 -0.3770620000 2 C5_0 C -0.8307284541 0.3085609433 1.2298779215 C3 -0.1201610000 2 H4_0 H -0.6984196951 0.2906052033 1.2683224679 H 0.1201610000 0 H6_0 H -0.9514199840 0.3137267913 1.1761885528 H 0.1201610000 0 H5_0 H -0.8662862083 0.3002964293 1.2727870722 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2706 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.1835900679 _cell_length_b 8.3425656474 _cell_length_c 12.4937148522 _cell_angle_alpha 90.0000000000 _cell_angle_beta 71.8067508577 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5010213902 0.2503142344 0.0433890607 S2 -0.0456008000 3 C8_0 C -0.3723093371 0.1479343973 -0.0099065383 C3 0.4517458000 2 C11_0 C -0.5234724247 0.2626990420 -0.0864401542 C3 0.0995224000 2 N0_0 N -0.3151193009 0.0942693682 0.0634977528 N -0.5066723000 2 C9_0 C -0.3465152697 0.1262054740 -0.1257948617 C3 -0.4854364000 2 C1_0 C -0.6283338304 0.3432308313 -0.0984474509 C4 -0.1639421000 3 C10_0 C -0.4335038361 0.1924339617 -0.1678740539 C3 -0.1193350000 2 C2_0 C -0.2064497796 0.1371577823 0.0647302896 C3 0.4659746000 2 H0_0 H -0.3598713366 0.0295636985 0.1338625095 H 0.3325750000 0 C0_0 C -0.2501280632 0.0386578268 -0.1926312928 C2 0.5043514000 1 H1_0 H -0.6309842409 0.4705712062 -0.0751735350 H 0.0677642000 0 H2_0 H -0.7080577037 0.2886760397 -0.0435004430 H 0.0677642000 0 H3_0 H -0.6294047820 0.3333941523 -0.1855313471 H 0.0677642000 0 H8_0 H -0.4293844919 0.1851970922 -0.2559348426 H 0.1201610000 0 C3_0 C -0.1629065572 0.0834690511 0.1525754830 C3 -0.3694294000 2 C7_0 C -0.1343271199 0.2378755832 -0.0183912952 C3 -0.1393062000 2 N2_0 N -0.1717697839 -0.0355830250 -0.2486736646 N -0.4826460000 1 N1_0 N -0.2316231389 -0.0087075154 0.2466108279 N 0.6580224000 2 C4_0 C -0.0508381234 0.1248918795 0.1521372067 C3 -0.0094750000 2 C6_0 C -0.0246691522 0.2787623854 -0.0169258808 C3 -0.1201610000 2 H7_0 H -0.1663859602 0.2857012699 -0.0840419344 H 0.1201610000 0 O0_0 O -0.3322682164 -0.0520427651 0.2495110418 O1 -0.3770620000 2 O1_0 O -0.1924667482 -0.0423190099 0.3247374690 O1 -0.3770620000 2 C5_0 C 0.0182802774 0.2209077164 0.0679950244 C3 -0.1201610000 2 H4_0 H -0.0200203427 0.0795558897 0.2192269525 H 0.1201610000 0 H6_0 H 0.0286885152 0.3563376548 -0.0831810791 H 0.1201610000 0 H5_0 H 0.1041456541 0.2536308984 0.0698711046 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2707 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.2002236114 _cell_length_b 7.8018856689 _cell_length_c 19.3433254474 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.8236129508 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1546377796 0.9798484652 0.3668116314 S2 -0.0456008000 3 C8_0 C -0.3596933598 1.0301289484 0.3367109033 C3 0.4517458000 2 C11_0 C -0.1293885888 0.8866806487 0.2881045529 C3 0.0995224000 2 N0_0 N -0.4664467347 1.1023349572 0.3761120498 N -0.5066723000 2 C9_0 C -0.4061270331 0.9758528985 0.2669420982 C3 -0.4854364000 2 C1_0 C 0.0294840627 0.8026268559 0.2802540369 C4 -0.1639421000 3 C10_0 C -0.2728304500 0.8954699887 0.2404848769 C3 -0.1193350000 2 C2_0 C -0.4357047146 1.1839888906 0.4397018691 C3 0.4659746000 2 H0_0 H -0.5918415707 1.0848051175 0.3591786880 H 0.3325750000 0 C0_0 C -0.5654745138 0.9931771712 0.2263502820 C2 0.5043514000 1 H1_0 H 0.1369670948 0.8742320690 0.3070211332 H 0.0677642000 0 H2_0 H 0.0393972907 0.7926489939 0.2245710007 H 0.0677642000 0 H3_0 H 0.0349527242 0.6719777584 0.3019967138 H 0.0677642000 0 H8_0 H -0.2842295647 0.8420161060 0.1880579397 H 0.1201610000 0 C3_0 C -0.5683268993 1.2250699052 0.4767853791 C3 -0.3694294000 2 C7_0 C -0.2745703146 1.2332082965 0.4719485074 C3 -0.1393062000 2 N2_0 N -0.6953539740 1.0031924875 0.1902585443 N -0.4826460000 1 N1_0 N -0.7384782807 1.1938821684 0.4480261984 N 0.6580224000 2 C4_0 C -0.5360902641 1.3006704501 0.5437891201 C3 -0.0094750000 2 C6_0 C -0.2456936592 1.3080682537 0.5376637138 C3 -0.1201610000 2 H7_0 H -0.1706310852 1.2161730184 0.4444066711 H 0.1201610000 0 O0_0 O -0.7739971157 1.1246859491 0.3876686231 O1 -0.3770620000 2 O1_0 O -0.8485042299 1.2356142619 0.4817711014 O1 -0.3770620000 2 C5_0 C -0.3760062143 1.3390643040 0.5748299586 C3 -0.1201610000 2 H4_0 H -0.6404911623 1.3287175357 0.5699639512 H 0.1201610000 0 H6_0 H -0.1192322127 1.3445713650 0.5599571125 H 0.1201610000 0 H5_0 H -0.3517581734 1.3949498648 0.6271242936 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2708 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 7.2825252313 _cell_length_b 14.2089669953 _cell_length_c 23.9379632262 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2245158926 0.5427536914 0.6203548220 S2 -0.0456008000 3 C8_0 C 0.1361000653 0.4340607989 0.6379931837 C3 0.4517458000 2 C11_0 C 0.2280761450 0.5165611673 0.5494612630 C3 0.0995224000 2 N0_0 N 0.0990659123 0.4007286598 0.6904655517 N -0.5066723000 2 C9_0 C 0.1061379232 0.3801139550 0.5895860509 C3 -0.4854364000 2 C1_0 C 0.2973021185 0.5869072206 0.5082598561 C4 -0.1639421000 3 C10_0 C 0.1613583485 0.4279310676 0.5398390951 C3 -0.1193350000 2 C2_0 C 0.1263523372 0.4380402487 0.7426333486 C3 0.4659746000 2 H0_0 H 0.0453045929 0.3331631655 0.6931057845 H 0.3325750000 0 C0_0 C 0.0192003107 0.2915379371 0.5906665254 C2 0.5043514000 1 H1_0 H 0.2275351688 0.6551883760 0.5123190683 H 0.0677642000 0 H2_0 H 0.2723297629 0.5606234965 0.4659005317 H 0.0677642000 0 H3_0 H 0.4449707803 0.6003705786 0.5132609571 H 0.0677642000 0 H8_0 H 0.1498398866 0.3970694717 0.4983589469 H 0.1201610000 0 C3_0 C 0.0858488627 0.3827802534 0.7913597719 C3 -0.3694294000 2 C7_0 C 0.1939213855 0.5298804258 0.7518625937 C3 -0.1393062000 2 N2_0 N -0.0588818043 0.2193776519 0.5915018034 N -0.4826460000 1 N1_0 N 0.0032755178 0.2913148486 0.7883612866 N 0.6580224000 2 C4_0 C 0.1211077571 0.4178856377 0.8451895517 C3 -0.0094750000 2 C6_0 C 0.2254199242 0.5633837570 0.8052650436 C3 -0.1201610000 2 H7_0 H 0.2189542422 0.5769447179 0.7168911856 H 0.1201610000 0 O0_0 O -0.0297823651 0.2553540196 0.7408200278 O1 -0.3770620000 2 O1_0 O -0.0363797147 0.2488491180 0.8323013494 O1 -0.3770620000 2 C5_0 C 0.1916798854 0.5071766751 0.8523318851 C3 -0.1201610000 2 H4_0 H 0.0885052031 0.3724049789 0.8803716619 H 0.1201610000 0 H6_0 H 0.2757443376 0.6348411810 0.8107487209 H 0.1201610000 0 H5_0 H 0.2155248492 0.5358036272 0.8938459399 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2709 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.1285885752 _cell_length_b 10.5856302363 _cell_length_c 14.2171484284 _cell_angle_alpha 90.0000000000 _cell_angle_beta 127.8960134354 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0285742657 0.7613690124 -0.8819210030 S2 -0.0456008000 3 C8_0 C -1.1535523749 0.6646988902 -1.0052331172 C3 0.4517458000 2 C11_0 C -0.9522992213 0.6357209891 -0.7827394879 C3 0.0995224000 2 N0_0 N -1.2414636358 0.7022919923 -1.1218009637 N -0.5066723000 2 C9_0 C -1.1353656041 0.5386642427 -0.9689922758 C3 -0.4854364000 2 C1_0 C -0.8307069988 0.6568121747 -0.6516427283 C4 -0.1639421000 3 C10_0 C -1.0202380034 0.5242037864 -0.8424725542 C3 -0.1193350000 2 C2_0 C -1.2863974678 0.8222737309 -1.1681934998 C3 0.4659746000 2 H0_0 H -1.2662377860 0.6358296299 -1.1839455115 H 0.3325750000 0 C0_0 C -1.2184731673 0.4373159973 -1.0494370367 C2 0.5043514000 1 H1_0 H -0.8919381973 0.6926695861 -0.6143894734 H 0.0677642000 0 H2_0 H -0.7313792301 0.7240590544 -0.6271728720 H 0.0677642000 0 H3_0 H -0.7696678688 0.5667952205 -0.6080799305 H 0.0677642000 0 H8_0 H -0.9885708125 0.4334265455 -0.7975862627 H 0.1201610000 0 C3_0 C -1.3369038664 0.8501669107 -1.2845451554 C3 -0.3694294000 2 C7_0 C -1.2872037316 0.9235794544 -1.1038862024 C3 -0.1393062000 2 N2_0 N -1.2865396006 0.3522374907 -1.1153838338 N -0.4826460000 1 N1_0 N -1.3647297852 0.7537038567 -1.3655085197 N 0.6580224000 2 C4_0 C -1.3685667333 0.9754217873 -1.3261371072 C3 -0.0094750000 2 C6_0 C -1.3236464646 1.0454178564 -1.1480766005 C3 -0.1201610000 2 H7_0 H -1.2668122886 0.9033764076 -1.0207823581 H 0.1201610000 0 O0_0 O -1.3320211900 0.6396549399 -1.3306462657 O1 -0.3770620000 2 O1_0 O -1.4221756056 0.7830130579 -1.4692650594 O1 -0.3770620000 2 C5_0 C -1.3601581368 1.0731295850 -1.2584864839 C3 -0.1201610000 2 H4_0 H -1.4013198283 0.9925114921 -1.4134761599 H 0.1201610000 0 H6_0 H -1.3253454388 1.1215862038 -1.0974440412 H 0.1201610000 0 H5_0 H -1.3865079579 1.1698974609 -1.2911112830 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2710 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 12.9293632618 _cell_length_b 8.9288336665 _cell_length_c 21.8488896045 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2165935520 0.4403396104 0.8089411756 S2 -0.0456008000 3 C8_0 C -0.3168562300 0.5046100403 0.7642598114 C3 0.4517458000 2 C11_0 C -0.2698150040 0.5129620434 0.8755352957 C3 0.0995224000 2 N0_0 N -0.3321536596 0.4760653243 0.7032363498 N -0.5066723000 2 C9_0 C -0.3893559559 0.5808217310 0.8005122680 C3 -0.4854364000 2 C1_0 C -0.2134939110 0.4981759611 0.9348195094 C4 -0.1639421000 3 C10_0 C -0.3618501374 0.5833458532 0.8638468315 C3 -0.1193350000 2 C2_0 C -0.2706943301 0.4043955447 0.6616141499 C3 0.4659746000 2 H0_0 H -0.4068558342 0.4883641164 0.6871875906 H 0.3325750000 0 C0_0 C -0.4783399057 0.6467640422 0.7751428050 C2 0.5043514000 1 H1_0 H -0.2664536009 0.5228307522 0.9727431213 H 0.0677642000 0 H2_0 H -0.1475331130 0.5757912855 0.9376909457 H 0.0677642000 0 H3_0 H -0.1816534111 0.3851818830 0.9410417793 H 0.0677642000 0 H8_0 H -0.4088689463 0.6369950528 0.8989576249 H 0.1201610000 0 C3_0 C -0.3136258137 0.3423699977 0.6066363570 C3 -0.3694294000 2 C7_0 C -0.1629503389 0.3874560623 0.6700681679 C3 -0.1393062000 2 N2_0 N -0.5514619177 0.7007142870 0.7523213726 N -0.4826460000 1 N1_0 N -0.4212919813 0.3531233578 0.5919267795 N 0.6580224000 2 C4_0 C -0.2504891976 0.2654615509 0.5646455699 C3 -0.0094750000 2 C6_0 C -0.1019812768 0.3140142959 0.6276352985 C3 -0.1201610000 2 H7_0 H -0.1266728030 0.4382599669 0.7098560503 H 0.1201610000 0 O0_0 O -0.4794786755 0.4345581888 0.6247743398 O1 -0.3770620000 2 O1_0 O -0.4562011575 0.2824401206 0.5469632948 O1 -0.3770620000 2 C5_0 C -0.1454182286 0.2513328404 0.5743780015 C3 -0.1201610000 2 H4_0 H -0.2877273843 0.2191165235 0.5242602167 H 0.1201610000 0 H6_0 H -0.0190962664 0.3052525320 0.6361252292 H 0.1201610000 0 H5_0 H -0.0966244187 0.1945306459 0.5409803824 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2711 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C c' _symmetry_Int_Tables_number 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 3 x+1/2,y+1/2,z 4 x+1/2,-y+1/2,z+1/2 _cell_length_a 4.1046636543 _cell_length_b 23.2257832765 _cell_length_c 13.2034680468 _cell_angle_alpha 90.0000000000 _cell_angle_beta 83.8795150800 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0259930083 -0.0402753374 0.2736419925 S2 -0.0456008000 3 C8_0 C -1.1814226675 -0.0056976582 0.1737957769 C3 0.4517458000 2 C11_0 C -1.1069965725 -0.1080400270 0.2273616174 C3 0.0995224000 2 N0_0 N -1.1971062701 0.0525141731 0.1568708723 N -0.5066723000 2 C9_0 C -1.2964517542 -0.0462781330 0.1072268646 C3 -0.4854364000 2 C1_0 C -1.0265398572 -0.1602339696 0.2855845727 C4 -0.1639421000 3 C10_0 C -1.2499896969 -0.1042576970 0.1384604071 C3 -0.1193350000 2 C2_0 C -1.1087106422 0.0988414917 0.2117726377 C3 0.4659746000 2 H0_0 H -1.2916474514 0.0653406274 0.0907388008 H 0.3325750000 0 C0_0 C -1.4531905618 -0.0294358403 0.0223903400 C2 0.5043514000 1 H1_0 H -0.7706216553 -0.1598458923 0.3030906626 H 0.0677642000 0 H2_0 H -1.0643836036 -0.1988358305 0.2404318457 H 0.0677642000 0 H3_0 H -1.1811193819 -0.1634010462 0.3588140761 H 0.0677642000 0 H8_0 H -1.3238287573 -0.1415405496 0.0964254149 H 0.1201610000 0 C3_0 C -1.1531265032 0.1564638242 0.1761794281 C3 -0.3694294000 2 C7_0 C -0.9711021055 0.0932525303 0.3049164254 C3 -0.1393062000 2 N2_0 N -1.5894639172 -0.0133998847 -0.0458776915 N -0.4826460000 1 N1_0 N -1.2919830386 0.1689249776 0.0833819749 N 0.6580224000 2 C4_0 C -1.0668933654 0.2041575920 0.2332843123 C3 -0.0094750000 2 C6_0 C -0.8927358315 0.1408428972 0.3602749872 C3 -0.1201610000 2 H7_0 H -0.9231836863 0.0510447930 0.3356545496 H 0.1201610000 0 O0_0 O -1.3845192444 0.1275487272 0.0304168889 O1 -0.3770620000 2 O1_0 O -1.3221097233 0.2200129209 0.0565272388 O1 -0.3770620000 2 C5_0 C -0.9417883086 0.1970657671 0.3255263299 C3 -0.1201610000 2 H4_0 H -1.1047028503 0.2466032514 0.2019845297 H 0.1201610000 0 H6_0 H -0.7890390872 0.1338730786 0.4319331730 H 0.1201610000 0 H5_0 H -0.8818101645 0.2340963337 0.3706293629 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2712 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.1155539260 _cell_length_b 22.0293838228 _cell_length_c 13.3974572882 _cell_angle_alpha 90.0000000000 _cell_angle_beta 99.5721926910 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6202920952 0.6670701427 0.4763862350 S2 -0.0456008000 3 C8_0 C -0.4876610118 0.7191265757 0.3948768119 C3 0.4517458000 2 C11_0 C -0.6973576766 0.6119047241 0.3830976444 C3 0.0995224000 2 N0_0 N -0.3721055432 0.7754463847 0.4299964481 N -0.5066723000 2 C9_0 C -0.5047552508 0.6935869144 0.2986166592 C3 -0.4854364000 2 C1_0 C -0.8290314016 0.5512015347 0.4063689123 C4 -0.1639421000 3 C10_0 C -0.6269850407 0.6326379746 0.2927748050 C3 -0.1193350000 2 C2_0 C -0.4627005579 0.8311064238 0.3875965119 C3 0.4659746000 2 H0_0 H -0.2356780176 0.7767100044 0.5014383222 H 0.3325750000 0 C0_0 C -0.3881966609 0.7233745264 0.2184621961 C2 0.5043514000 1 H1_0 H -1.0976326099 0.5528115166 0.4036193813 H 0.0677642000 0 H2_0 H -0.7188841895 0.5351890889 0.4821425497 H 0.0677642000 0 H3_0 H -0.7764542189 0.5175465246 0.3506838299 H 0.0677642000 0 H8_0 H -0.6621370713 0.6062112438 0.2231581913 H 0.1201610000 0 C3_0 C -0.3343323356 0.8866002349 0.4333893324 C3 -0.3694294000 2 C7_0 C -0.7000842424 0.8365068889 0.2989387841 C3 -0.1393062000 2 N2_0 N -0.2850729228 0.7488205646 0.1537705587 N -0.4826460000 1 N1_0 N -0.0895508371 0.8879342665 0.5238791829 N 0.6580224000 2 C4_0 C -0.4384444212 0.9431133437 0.3913883403 C3 -0.0094750000 2 C6_0 C -0.7965772309 0.8925408132 0.2574330166 C3 -0.1201610000 2 H7_0 H -0.8160704657 0.7959186993 0.2633157258 H 0.1201610000 0 O0_0 O 0.0652118104 0.8401698971 0.5521124456 O1 -0.3770620000 2 O1_0 O -0.0338715533 0.9368109206 0.5707552578 O1 -0.3770620000 2 C5_0 C -0.6649792755 0.9465518170 0.3029989419 C3 -0.1201610000 2 H4_0 H -0.3307316982 0.9837829178 0.4292199720 H 0.1201610000 0 H6_0 H -0.9839099008 0.8937548667 0.1894288326 H 0.1201610000 0 H5_0 H -0.7433373361 0.9907639692 0.2715773313 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2713 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P c a 2_1' _symmetry_Int_Tables_number 29 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y,z 4 -x+1/2,y,z+1/2 _cell_length_a 22.4908023119 _cell_length_b 3.8889044222 _cell_length_c 14.1986895425 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2918162204 0.7256940087 0.4850464705 S2 -0.0456008000 3 C8_0 C 0.2594955121 0.6130534766 0.5911463485 C3 0.4517458000 2 C11_0 C 0.3606709939 0.5671999129 0.5183631428 C3 0.0995224000 2 N0_0 N 0.2024817598 0.6950517672 0.6190929183 N -0.5066723000 2 C9_0 C 0.3014928320 0.4565133402 0.6500118736 C3 -0.4854364000 2 C1_0 C 0.4112062046 0.5719367568 0.4504752580 C4 -0.1639421000 3 C10_0 C 0.3590732879 0.4356887309 0.6078145189 C3 -0.1193350000 2 C2_0 C 0.1535333017 0.7613449645 0.5642287152 C3 0.4659746000 2 H0_0 H 0.1950545756 0.7415758558 0.6896771057 H 0.3325750000 0 C0_0 C 0.2868850395 0.3197906552 0.7388904070 C2 0.5043514000 1 H1_0 H 0.4197485309 0.8311357145 0.4231053554 H 0.0677642000 0 H2_0 H 0.4025452991 0.4086038583 0.3887430283 H 0.0677642000 0 H3_0 H 0.4515530932 0.4777315559 0.4853564388 H 0.0677642000 0 H8_0 H 0.3970978760 0.3160954937 0.6421380044 H 0.1201610000 0 C3_0 C 0.1007827009 0.9136041128 0.6025916475 C3 -0.3694294000 2 C7_0 C 0.1526533162 0.6793514903 0.4673847483 C3 -0.1393062000 2 N2_0 N 0.2743556720 0.1971603225 0.8115759671 N -0.4826460000 1 N1_0 N 0.0956098128 1.0049398191 0.7002162269 N 0.6580224000 2 C4_0 C 0.0517163420 0.9869388818 0.5445134873 C3 -0.0094750000 2 C6_0 C 0.1039524626 0.7535054037 0.4117143738 C3 -0.1201610000 2 H7_0 H 0.1903068576 0.5464385291 0.4358690823 H 0.1201610000 0 O0_0 O 0.0503243254 1.1605238228 0.7282319911 O1 -0.3770620000 2 O1_0 O 0.1375116180 0.9285024205 0.7557467644 O1 -0.3770620000 2 C5_0 C 0.0531452582 0.9122849215 0.4494777845 C3 -0.1201610000 2 H4_0 H 0.0131803150 1.1061186305 0.5773420951 H 0.1201610000 0 H6_0 H 0.1053277189 0.6842176645 0.3373386568 H 0.1201610000 0 H5_0 H 0.0153530342 0.9717429990 0.4043997279 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2714 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.4834593545 _cell_length_b 8.1739734873 _cell_length_c 14.8886669357 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.1157894619 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4544360006 0.5032748145 0.3382791439 S2 -0.0456008000 3 C8_0 C -0.5233282102 0.6838213924 0.3867694918 C3 0.4517458000 2 C11_0 C -0.3173892212 0.6005869727 0.2708663369 C3 0.0995224000 2 N0_0 N -0.6403662505 0.7024744039 0.4509986826 N -0.5066723000 2 C9_0 C -0.4400434300 0.8156341686 0.3520475450 C3 -0.4854364000 2 C1_0 C -0.2175503799 0.5029146756 0.2038515666 C4 -0.1639421000 3 C10_0 C -0.3232067870 0.7656006678 0.2868389462 C3 -0.1193350000 2 C2_0 C -0.7333695207 0.5918989917 0.4937791372 C3 0.4659746000 2 H0_0 H -0.6611146737 0.8190514275 0.4774991212 H 0.3325750000 0 C0_0 C -0.4738891708 0.9784636873 0.3781624697 C2 0.5043514000 1 H1_0 H -0.2461225729 0.4886685768 0.1378066948 H 0.0677642000 0 H2_0 H -0.2049989919 0.3798035231 0.2301047481 H 0.0677642000 0 H3_0 H -0.1217030547 0.5642490019 0.1900537644 H 0.0677642000 0 H8_0 H -0.2470480040 0.8511949527 0.2534482391 H 0.1201610000 0 C3_0 C -0.8385228205 0.6425029452 0.5696170814 C3 -0.3694294000 2 C7_0 C -0.7301416519 0.4244190297 0.4695995539 C3 -0.1393062000 2 N2_0 N -0.5074242336 1.1123483942 0.4000568597 N -0.4826460000 1 N1_0 N -0.8484277815 0.8059111713 0.6049956344 N 0.6580224000 2 C4_0 C -0.9338400423 0.5303213026 0.6155792806 C3 -0.0094750000 2 C6_0 C -0.8249340686 0.3163171103 0.5158732833 C3 -0.1201610000 2 H7_0 H -0.6511576803 0.3758544558 0.4149284648 H 0.1201610000 0 O0_0 O -0.7827422055 0.9189522764 0.5567790498 O1 -0.3770620000 2 O1_0 O -0.9212660035 0.8343567132 0.6831922281 O1 -0.3770620000 2 C5_0 C -0.9285025192 0.3683875769 0.5888291200 C3 -0.1201610000 2 H4_0 H -1.0101154126 0.5746594223 0.6734212823 H 0.1201610000 0 H6_0 H -0.8167169117 0.1877574722 0.4961223827 H 0.1201610000 0 H5_0 H -1.0017795859 0.2820315153 0.6254705381 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2715 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 14.0763549182 _cell_length_b 7.7446146958 _cell_length_c 25.0540038200 _cell_angle_alpha 90.0000000000 _cell_angle_beta 115.2298577982 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5365867316 0.6731913947 0.5616435891 S2 -0.0456008000 3 C8_0 C 0.4673206417 0.7672947489 0.4932869035 C3 0.4517458000 2 C11_0 C 0.4278232848 0.6688142815 0.5776537797 C3 0.0995224000 2 N0_0 N 0.5052839959 0.8146088356 0.4532910049 N -0.5066723000 2 C9_0 C 0.3623100643 0.7919736764 0.4832902547 C3 -0.4854364000 2 C1_0 C 0.4363598759 0.6019806119 0.6354458207 C4 -0.1639421000 3 C10_0 C 0.3417410438 0.7345092256 0.5314755985 C3 -0.1193350000 2 C2_0 C 0.6015541406 0.7936268062 0.4529278261 C3 0.4659746000 2 H0_0 H 0.4519613677 0.8704859079 0.4145458587 H 0.3325750000 0 C0_0 C 0.2868051333 0.8710219156 0.4322009580 C2 0.5043514000 1 H1_0 H 0.4780263566 0.6930765070 0.6716686773 H 0.0677642000 0 H2_0 H 0.4792848538 0.4793079191 0.6473994390 H 0.0677642000 0 H3_0 H 0.3572890744 0.5820860434 0.6328874852 H 0.0677642000 0 H8_0 H 0.2639699955 0.7401085764 0.5306689264 H 0.1201610000 0 C3_0 C 0.6202005918 0.8532303842 0.4038917830 C3 -0.3694294000 2 C7_0 C 0.6868726067 0.7119332289 0.4992109673 C3 -0.1393062000 2 N2_0 N 0.2242882318 0.9398731011 0.3903781342 N -0.4826460000 1 N1_0 N 0.5415749623 0.9389682033 0.3536916928 N 0.6580224000 2 C4_0 C 0.7186189168 0.8308875657 0.4031569945 C3 -0.0094750000 2 C6_0 C 0.7831116720 0.6913695101 0.4975698137 C3 -0.1201610000 2 H7_0 H 0.6775092386 0.6606245294 0.5370387475 H 0.1201610000 0 O0_0 O 0.5627511683 0.9836097920 0.3120277699 O1 -0.3770620000 2 O1_0 O 0.4528159594 0.9693313004 0.3528788152 O1 -0.3770620000 2 C5_0 C 0.8002561886 0.7516798878 0.4495661915 C3 -0.1201610000 2 H4_0 H 0.7280974639 0.8777153901 0.3647837356 H 0.1201610000 0 H6_0 H 0.8450626057 0.6232139998 0.5337156983 H 0.1201610000 0 H5_0 H 0.8763821306 0.7348801118 0.4486088538 H 0.1201610000 0 H6_1 H 0.6978378087 0.7877138117 0.6780281430 H 0.1201610000 0 C6_1 C 0.7669349181 0.8099561330 0.7191973752 C3 -0.1201610000 2 C5_1 C 0.7555044922 0.8433069029 0.7712259978 C3 -0.1201610000 2 C7_1 C 0.8647760948 0.8089095974 0.7187294525 C3 -0.1393062000 2 C4_1 C 0.8444384865 0.8707720079 0.8227984089 C3 -0.0094750000 2 H5_1 H 0.6776822697 0.8490944940 0.7705742665 H 0.1201610000 0 C2_1 C 0.9571834965 0.8442639812 0.7699536198 C3 0.4659746000 2 H7_1 H 0.8687734497 0.7850070671 0.6770597072 H 0.1201610000 0 C3_1 C 0.9448157644 0.8703232469 0.8233733674 C3 -0.3694294000 2 H4_1 H 0.8395279303 0.8971734506 0.8641213613 H 0.1201610000 0 N0_1 N 1.0545905668 0.8550334934 0.7699756420 N -0.5066723000 2 N1_1 N 1.0317113393 0.9008011725 0.8790415779 N 0.6580224000 2 C8_1 C 1.0859146808 0.8426874947 0.7252206948 C3 0.4517458000 2 H0_1 H 1.1127883175 0.8789844713 0.8118085493 H 0.3325750000 0 O0_1 O 1.0169285071 0.9053677093 0.9249095341 O1 -0.3770620000 2 O1_1 O 1.1220694994 0.9256912829 0.8811242975 O1 -0.3770620000 2 S0_1 S 1.0060482549 0.8337179366 0.6503427197 S2 -0.0456008000 3 C9_1 C 1.1916852245 0.8465629132 0.7347385088 C3 -0.4854364000 2 C11_1 C 1.1117328728 0.8290833836 0.6318301843 C3 0.0995224000 2 C0_1 C 1.2744373967 0.8665248823 0.7913286778 C2 0.5043514000 1 C10_1 C 1.2048296145 0.8384024192 0.6812999152 C3 -0.1193350000 2 C1_1 C 1.0920618348 0.8121749391 0.5685754641 C4 -0.1639421000 3 N2_1 N 1.3417299624 0.8876099832 0.8386099475 N -0.4826460000 1 H8_1 H 1.2817214828 0.8405037293 0.6806877405 H 0.1201610000 0 H1_1 H 1.0253744719 0.8919455029 0.5396571726 H 0.0677642000 0 H2_1 H 1.1613902338 0.8554887363 0.5629454325 H 0.0677642000 0 H3_1 H 1.0745983133 0.6780447058 0.5528557837 H 0.0677642000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2716 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 4.1343058304 _cell_length_b 11.4159766450 _cell_length_c 13.2929729240 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.0188533629 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6353498709 0.3648254652 -0.1169341159 S2 -0.0456008000 3 C8_0 C -0.7627087963 0.4524384935 -0.0278516545 C3 0.4517458000 2 C11_0 C -0.5509469557 0.2465632103 -0.0324300890 C3 0.0995224000 2 N0_0 N -0.8781507477 0.5650056956 -0.0545839391 N -0.5066723000 2 C9_0 C -0.7400513767 0.3898111280 0.0640518250 C3 -0.4854364000 2 C1_0 C -0.4326038117 0.1335090633 -0.0663582270 C4 -0.1639421000 3 C10_0 C -0.6151039933 0.2732999345 0.0608722734 C3 -0.1193350000 2 C2_0 C -0.7776583319 0.6656624155 0.0019984294 C3 0.4659746000 2 H0_0 H -1.0188971261 0.5781100988 -0.1296761793 H 0.3325750000 0 C0_0 C -0.8545346569 0.4321596995 0.1481064784 C2 0.5043514000 1 H1_0 H -0.1994640186 0.1440171326 -0.0904984252 H 0.0677642000 0 H2_0 H -0.6176429554 0.0936524523 -0.1321649056 H 0.0677642000 0 H3_0 H -0.3844057050 0.0707384551 -0.0017213845 H 0.0677642000 0 H8_0 H -0.5773852352 0.2135433102 0.1267073281 H 0.1201610000 0 C3_0 C -0.9126324006 0.7784862988 -0.0324294291 C3 -0.3694294000 2 C7_0 C -0.5241895388 0.6629445561 0.0966339463 C3 -0.1393062000 2 N2_0 N -0.9589383292 0.4656889718 0.2166370639 N -0.4826460000 1 N1_0 N -1.1668853087 0.7956708071 -0.1285143181 N 0.6580224000 2 C4_0 C -0.8032645572 0.8792429112 0.0275334140 C3 -0.0094750000 2 C6_0 C -0.4189842511 0.7631394731 0.1542088601 C3 -0.1201610000 2 H7_0 H -0.4034513846 0.5801707942 0.1240732405 H 0.1201610000 0 O0_0 O -1.2997846899 0.7073590143 -0.1790842420 O1 -0.3770620000 2 O1_0 O -1.2507244394 0.8975629438 -0.1584852436 O1 -0.3770620000 2 C5_0 C -0.5610476006 0.8729207086 0.1210852193 C3 -0.1201610000 2 H4_0 H -0.9185087921 0.9619125553 -0.0026473954 H 0.1201610000 0 H6_0 H -0.2183507091 0.7554051060 0.2256863281 H 0.1201610000 0 H5_0 H -0.4808162764 0.9513716338 0.1676689335 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2717 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 14.3428127065 _cell_length_b 10.8454271553 _cell_length_c 15.4994583323 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6586929779 0.4785051457 0.0420496992 S2 -0.0456008000 3 C8_0 C -0.7766137755 0.4484294553 0.0330937929 C3 0.4517458000 2 C11_0 C -0.6748795718 0.5947328855 0.1176302779 C3 0.0995224000 2 N0_0 N -0.8177818787 0.3599710710 -0.0173071693 N -0.5066723000 2 C9_0 C -0.8265218750 0.5258990097 0.0892496221 C3 -0.4854364000 2 C1_0 C -0.5923692857 0.6587716614 0.1555202812 C4 -0.1639421000 3 C10_0 C -0.7676709049 0.6093292026 0.1355264115 C3 -0.1193350000 2 C2_0 C -0.7820063634 0.2828821234 -0.0790502328 C3 0.4659746000 2 H0_0 H -0.8889279235 0.3493019927 -0.0104027287 H 0.3325750000 0 C0_0 C -0.9232114704 0.5154889874 0.1036329011 C2 0.5043514000 1 H1_0 H -0.5428785197 0.6871132156 0.1052503115 H 0.0677642000 0 H2_0 H -0.5549488308 0.5990447535 0.2013842184 H 0.0677642000 0 H3_0 H -0.6151758012 0.7415212741 0.1902560481 H 0.0677642000 0 H8_0 H -0.7943504481 0.6768708671 0.1812117935 H 0.1201610000 0 C3_0 C -0.8415955208 0.2001031718 -0.1256139953 C3 -0.3694294000 2 C7_0 C -0.6864035171 0.2804334468 -0.1014324624 C3 -0.1393062000 2 N2_0 N -1.0028701631 0.5048603708 0.1185825385 N -0.4826460000 1 N1_0 N -0.9401287816 0.1913891144 -0.1102371517 N 0.6580224000 2 C4_0 C -0.8053012502 0.1201813660 -0.1886399332 C3 -0.0094750000 2 C6_0 C -0.6521719849 0.2011870699 -0.1637479608 C3 -0.1201610000 2 H7_0 H -0.6374792700 0.3406284372 -0.0684901488 H 0.1201610000 0 O0_0 O -0.9742767880 0.2424562843 -0.0441552715 O1 -0.3770620000 2 O1_0 O -0.9894116161 0.1320795950 -0.1618771249 O1 -0.3770620000 2 C5_0 C -0.7113200415 0.1194383094 -0.2076098917 C3 -0.1201610000 2 H4_0 H -0.8538052061 0.0581200709 -0.2206504583 H 0.1201610000 0 H6_0 H -0.5779314272 0.2006255404 -0.1781640616 H 0.1201610000 0 H5_0 H -0.6834544845 0.0557467011 -0.2552106545 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2718 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.5368216942 _cell_length_b 14.8204985207 _cell_length_c 15.0497955164 _cell_angle_alpha 90.0000000000 _cell_angle_beta 137.2887903247 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5514671889 -0.1475231690 0.9655310766 S2 -0.0456008000 3 C8_0 C 0.5359281181 -0.1222338409 1.0656706651 C3 0.4517458000 2 C11_0 C 0.4234898823 -0.2208907526 0.8682432939 C3 0.0995224000 2 N0_0 N 0.6101434824 -0.0625100937 1.1688164080 N -0.5066723000 2 C9_0 C 0.4329184732 -0.1708373377 1.0227851583 C3 -0.4854364000 2 C1_0 C 0.3862930949 -0.2673180777 0.7560432696 C4 -0.1639421000 3 C10_0 C 0.3705818457 -0.2262382641 0.9108626317 C3 -0.1193350000 2 C2_0 C 0.7131992836 -0.0117161602 1.2213748198 C3 0.4659746000 2 H0_0 H 0.5878832341 -0.0538018070 1.2180751361 H 0.3325750000 0 C0_0 C 0.3880513065 -0.1670033322 1.0769408223 C2 0.5043514000 1 H1_0 H 0.3885769096 -0.2215528112 0.7003634305 H 0.0677642000 0 H2_0 H 0.2891788784 -0.2928989390 0.6883568427 H 0.0677642000 0 H3_0 H 0.4487128414 -0.3247721665 0.7881644641 H 0.0677642000 0 H8_0 H 0.2881522766 -0.2672356128 0.8650707063 H 0.1201610000 0 C3_0 C 0.7826857470 0.0422710862 1.3366882740 C3 -0.3694294000 2 C7_0 C 0.7583635057 -0.0094793240 1.1672690173 C3 -0.1393062000 2 N2_0 N 0.3447608167 -0.1672572609 1.1157097140 N -0.4826460000 1 N1_0 N 0.7440195951 0.0530949609 1.3983370699 N 0.6580224000 2 C4_0 C 0.8908928926 0.0910094594 1.3930341587 C3 -0.0094750000 2 C6_0 C 0.8638563263 0.0402364185 1.2229563655 C3 -0.1201610000 2 H7_0 H 0.7099285892 -0.0459281584 1.0779601647 H 0.1201610000 0 O0_0 O 0.6364656988 0.0245138639 1.3400198713 O1 -0.3770620000 2 O1_0 O 0.8162455296 0.0923943419 1.5064970384 O1 -0.3770620000 2 C5_0 C 0.9322656489 0.0907863085 1.3373461381 C3 -0.1201610000 2 H4_0 H 0.9394047198 0.1303026870 1.4804740286 H 0.1201610000 0 H6_0 H 0.8915125786 0.0392065579 1.1742294565 H 0.1201610000 0 H5_0 H 1.0151022522 0.1302139802 1.3810042586 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2719 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.9851350345 _cell_length_b 12.3196699319 _cell_length_c 12.3440807017 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7358615635 0.4844688007 0.1989612002 S2 -0.0456008000 3 C8_0 C 0.7843852082 0.3857204053 0.2935251586 C3 0.4517458000 2 C11_0 C 0.8319528999 0.5872236232 0.2732606131 C3 0.0995224000 2 N0_0 N 0.7521650170 0.2769870978 0.2867963299 N -0.5066723000 2 C9_0 C 0.8734277239 0.4322319569 0.3800467350 C3 -0.4854364000 2 C1_0 C 0.8272579174 0.7013593799 0.2335949753 C4 -0.1639421000 3 C10_0 C 0.8992817912 0.5462250445 0.3665508012 C3 -0.1193350000 2 C2_0 C 0.6715193804 0.2153863191 0.2105889620 C3 0.4659746000 2 H0_0 H 0.8011076510 0.2282901014 0.3477321189 H 0.3325750000 0 C0_0 C 0.9305745685 0.3701526336 0.4684655156 C2 0.5043514000 1 H1_0 H 0.6982303906 0.7310280078 0.2253289992 H 0.0677642000 0 H2_0 H 0.8864146873 0.7097079992 0.1537281867 H 0.0677642000 0 H3_0 H 0.8920556391 0.7544861750 0.2912091437 H 0.0677642000 0 H8_0 H 0.9652209507 0.5956352016 0.4257289157 H 0.1201610000 0 C3_0 C 0.6756606852 0.0991848939 0.2175518438 C3 -0.3694294000 2 C7_0 C 0.5798155230 0.2605153250 0.1236439064 C3 -0.1393062000 2 N2_0 N 0.9762137678 0.3161537597 0.5408756301 N -0.4826460000 1 N1_0 N 0.7479873808 0.0430188910 0.3082844438 N 0.6580224000 2 C4_0 C 0.6053243502 0.0346254481 0.1354813928 C3 -0.0094750000 2 C6_0 C 0.5071251492 0.1950442075 0.0454397465 C3 -0.1201610000 2 H7_0 H 0.5597846426 0.3477588795 0.1204437327 H 0.1201610000 0 O0_0 O 0.8284190186 0.0962194598 0.3787358559 O1 -0.3770620000 2 O1_0 O 0.7285207721 -0.0571511899 0.3161455347 O1 -0.3770620000 2 C5_0 C 0.5238721475 0.0817452204 0.0487286168 C3 -0.1201610000 2 H4_0 H 0.6173454093 -0.0530756149 0.1420217522 H 0.1201610000 0 H6_0 H 0.4343630118 0.2326651403 -0.0192620218 H 0.1201610000 0 H5_0 H 0.4733897740 0.0311880187 -0.0155620295 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2720 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.4234537567 _cell_length_b 13.7369299017 _cell_length_c 7.7126085801 _cell_angle_alpha 90.0000000000 _cell_angle_beta 96.7150249338 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7862282571 0.3386084874 -0.5305264966 S2 -0.0456008000 3 C8_0 C -0.7471997449 0.2188857702 -0.4873097437 C3 0.4517458000 2 C11_0 C -0.9341770184 0.3104946934 -0.5854064348 C3 0.0995224000 2 N0_0 N -0.6372332548 0.1828527142 -0.4337213176 N -0.5066723000 2 C9_0 C -0.8481282378 0.1595410040 -0.5120262372 C3 -0.4854364000 2 C1_0 C -1.0196788354 0.3894258483 -0.6441733191 C4 -0.1639421000 3 C10_0 C -0.9530988590 0.2126842972 -0.5689103954 C3 -0.1193350000 2 C2_0 C -0.5277937305 0.2250521931 -0.4105860206 C3 0.4659746000 2 H0_0 H -0.6314340616 0.1085272977 -0.4095480499 H 0.3325750000 0 C0_0 C -0.8450930109 0.0592901686 -0.4724038659 C2 0.5043514000 1 H1_0 H -1.0969956464 0.3871740045 -0.5716439176 H 0.0677642000 0 H2_0 H -1.0515151851 0.3827122424 -0.7837528452 H 0.0677642000 0 H3_0 H -0.9796186172 0.4617775461 -0.6266500630 H 0.0677642000 0 H8_0 H -1.0389351780 0.1776127379 -0.5943379618 H 0.1201610000 0 C3_0 C -0.4253655111 0.1661521779 -0.3621672056 C3 -0.3694294000 2 C7_0 C -0.5083566986 0.3257212903 -0.4302924532 C3 -0.1393062000 2 N2_0 N -0.8427593788 -0.0231547289 -0.4331277103 N -0.4826460000 1 N1_0 N -0.4326208900 0.0649229886 -0.3204515906 N 0.6580224000 2 C4_0 C -0.3119972301 0.2068833311 -0.3455213249 C3 -0.0094750000 2 C6_0 C -0.3957791331 0.3646308122 -0.4088036674 C3 -0.1201610000 2 H7_0 H -0.5827750442 0.3748794882 -0.4571898132 H 0.1201610000 0 O0_0 O -0.3410980601 0.0184641821 -0.2709328765 O1 -0.3770620000 2 O1_0 O -0.5331873759 0.0245771214 -0.3309518912 O1 -0.3770620000 2 C5_0 C -0.2962895249 0.3054173795 -0.3688941694 C3 -0.1201610000 2 H4_0 H -0.2383124303 0.1578195541 -0.3125040940 H 0.1201610000 0 H6_0 H -0.3851074141 0.4429025294 -0.4214611585 H 0.1201610000 0 H5_0 H -0.2084903312 0.3372519877 -0.3506393303 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2721 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.7695216342 _cell_length_b 13.2471672599 _cell_length_c 8.2724665443 _cell_angle_alpha 90.0000000000 _cell_angle_beta 108.0357946680 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1548022228 0.3627228612 -0.1171025507 S2 -0.0456008000 3 C8_0 C -0.0713538517 0.3728027346 -0.2547745477 C3 0.4517458000 2 C11_0 C -0.2894442482 0.3624377302 -0.2809933152 C3 0.0995224000 2 N0_0 N 0.0503604193 0.3750827766 -0.2147708265 N -0.5066723000 2 C9_0 C -0.1471945625 0.3786032583 -0.4231544853 C3 -0.4854364000 2 C1_0 C -0.4039775731 0.3497889451 -0.2415981810 C4 -0.1639421000 3 C10_0 C -0.2705931212 0.3731547574 -0.4353452251 C3 -0.1193350000 2 C2_0 C 0.1398634074 0.3757228203 -0.0629271975 C3 0.4659746000 2 H0_0 H 0.0836211148 0.3843366399 -0.3159040168 H 0.3325750000 0 C0_0 C -0.1021354463 0.3862506133 -0.5616674342 C2 0.5043514000 1 H1_0 H -0.3984897259 0.3792332907 -0.1152496876 H 0.0677642000 0 H2_0 H -0.4304217321 0.2698815310 -0.2452469429 H 0.0677642000 0 H3_0 H -0.4766599187 0.3908062762 -0.3338737980 H 0.0677642000 0 H8_0 H -0.3418593469 0.3790958304 -0.5557059273 H 0.1201610000 0 C3_0 C 0.2600916957 0.3980569197 -0.0584706827 C3 -0.3694294000 2 C7_0 C 0.1207091979 0.3581988883 0.0950754782 C3 -0.1393062000 2 N2_0 N -0.0614125335 0.3908685917 -0.6739943658 N -0.4826460000 1 N1_0 N 0.2892502506 0.4264358632 -0.2075851451 N 0.6580224000 2 C4_0 C 0.3541671410 0.3980549392 0.0955934805 C3 -0.0094750000 2 C6_0 C 0.2142594383 0.3588660571 0.2455155849 C3 -0.1201610000 2 H7_0 H 0.0312762206 0.3448920915 0.1023417719 H 0.1201610000 0 O0_0 O 0.2178277269 0.4041144518 -0.3523325265 O1 -0.3770620000 2 O1_0 O 0.3842399239 0.4732947318 -0.1921963931 O1 -0.3770620000 2 C5_0 C 0.3321702100 0.3770696257 0.2468063767 C3 -0.1201610000 2 H4_0 H 0.4433676415 0.4164266260 0.0914285050 H 0.1201610000 0 H6_0 H 0.1951143477 0.3465644337 0.3646316317 H 0.1201610000 0 H5_0 H 0.4049784418 0.3768827020 0.3662696262 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2722 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' _symmetry_Int_Tables_number 61 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 16.0295589536 _cell_length_b 7.9116627871 _cell_length_c 20.0984432364 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1547678881 0.5127257546 0.0900659172 S2 -0.0456008000 3 C8_0 C -0.0649026749 0.6346223131 0.0891493831 C3 0.4517458000 2 C11_0 C -0.1663432921 0.5244571375 0.0042061336 C3 0.0995224000 2 N0_0 N -0.0124427247 0.6604753540 0.1423768843 N -0.5066723000 2 C9_0 C -0.0464424998 0.6851902395 0.0240750970 C3 -0.4854364000 2 C1_0 C -0.2359987634 0.4340227069 -0.0293937868 C4 -0.1639421000 3 C10_0 C -0.1043042604 0.6197123275 -0.0235332898 C3 -0.1193350000 2 C2_0 C -0.0278827447 0.6408767236 0.2090187406 C3 0.4659746000 2 H0_0 H 0.0498946203 0.6817643003 0.1325512058 H 0.3325750000 0 C0_0 C 0.0237401548 0.7839258308 0.0077957280 C2 0.5043514000 1 H1_0 H -0.2278265952 0.2965232740 -0.0252787123 H 0.0677642000 0 H2_0 H -0.2359323901 0.4665835010 -0.0824589363 H 0.0677642000 0 H3_0 H -0.2970544944 0.4673627309 -0.0083359988 H 0.0677642000 0 H8_0 H -0.0995893749 0.6436477696 -0.0766932342 H 0.1201610000 0 C3_0 C 0.0388981730 0.6265671678 0.2561131815 C3 -0.3694294000 2 C7_0 C -0.1100082687 0.6338803477 0.2343876726 C3 -0.1393062000 2 N2_0 N 0.0819147258 0.8661792609 -0.0061289048 N -0.4826460000 1 N1_0 N 0.1252054608 0.6339088885 0.2368237182 N 0.6580224000 2 C4_0 C 0.0221812010 0.5989298695 0.3239461126 C3 -0.0094750000 2 C6_0 C -0.1252244467 0.6062742356 0.3012371005 C3 -0.1201610000 2 H7_0 H -0.1628106200 0.6539571274 0.2012960231 H 0.1201610000 0 O0_0 O 0.1802207821 0.6062618107 0.2791482155 O1 -0.3770620000 2 O1_0 O 0.1433297802 0.6675252378 0.1767082238 O1 -0.3770620000 2 C5_0 C -0.0590582053 0.5859435524 0.3465025727 C3 -0.1201610000 2 H4_0 H 0.0747765493 0.5871920856 0.3579050493 H 0.1201610000 0 H6_0 H -0.1899118402 0.6020737972 0.3179829875 H 0.1201610000 0 H5_0 H -0.0712204562 0.5597323315 0.3987868493 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2723 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 30.0752824569 _cell_length_b 4.6668281636 _cell_length_c 20.1649657358 _cell_angle_alpha 90.0000000000 _cell_angle_beta 60.0450756469 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0605811462 0.4905308961 -0.0723872424 S2 -0.0456008000 3 C8_0 C -0.1076949430 0.7017648495 -0.0020520060 C3 0.4517458000 2 C11_0 C -0.0991183642 0.3971024026 -0.1103137732 C3 0.0995224000 2 N0_0 N -0.0965838947 0.8508500517 0.0471725248 N -0.5066723000 2 C9_0 C -0.1520165630 0.6991071197 -0.0082948239 C3 -0.4854364000 2 C1_0 C -0.0785627598 0.2071698055 -0.1788889582 C4 -0.1639421000 3 C10_0 C -0.1466538888 0.5206995541 -0.0698007042 C3 -0.1193350000 2 C2_0 C -0.1279841161 0.8929646078 0.1243878524 C3 0.4659746000 2 H0_0 H -0.0606140944 0.9384069107 0.0262519700 H 0.3325750000 0 C0_0 C -0.1957441909 0.8704362682 0.0359369198 C2 0.5043514000 1 H1_0 H -0.0655122199 -0.0003253605 -0.1689669625 H 0.0677642000 0 H2_0 H -0.0461660704 0.3069733916 -0.2291990528 H 0.0677642000 0 H3_0 H -0.1085715645 0.1664479427 -0.1933592029 H 0.0677642000 0 H8_0 H -0.1775981509 0.4888953537 -0.0823789078 H 0.1201610000 0 C3_0 C -0.1153531140 1.0949046417 0.1656861548 C3 -0.3694294000 2 C7_0 C -0.1735339275 0.7331822037 0.1672602259 C3 -0.1393062000 2 N2_0 N -0.2321438014 1.0131416076 0.0713770306 N -0.4826460000 1 N1_0 N -0.0693568424 1.2638029376 0.1295914825 N 0.6580224000 2 C4_0 C -0.1478220401 1.1359774588 0.2447361551 C3 -0.0094750000 2 C6_0 C -0.2038747195 0.7690242821 0.2455534477 C3 -0.1201610000 2 H7_0 H -0.1835219554 0.5714810785 0.1379855446 H 0.1201610000 0 O0_0 O -0.0644367604 1.4660226286 0.1657637019 O1 -0.3770620000 2 O1_0 O -0.0350338407 1.2034667280 0.0618414262 O1 -0.3770620000 2 C5_0 C -0.1916403920 0.9733699007 0.2850589392 C3 -0.1201610000 2 H4_0 H -0.1366929305 1.2963786875 0.2727956968 H 0.1201610000 0 H6_0 H -0.2374614506 0.6331741898 0.2773047422 H 0.1201610000 0 H5_0 H -0.2159897886 0.9995777805 0.3465855743 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2724 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.9742699565 _cell_length_b 8.2365762259 _cell_length_c 20.9932876060 _cell_angle_alpha 90.0000000000 _cell_angle_beta 82.9817406250 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1749091431 0.6666645505 -0.3730285825 S2 -0.0456008000 3 C8_0 C -0.3662633015 0.5861997911 -0.3230618067 C3 0.4517458000 2 C11_0 C -0.2989290453 0.6598769086 -0.4395595016 C3 0.0995224000 2 N0_0 N -0.3410779010 0.5543670074 -0.2600734760 N -0.5066723000 2 C9_0 C -0.5233833862 0.5569696033 -0.3571581786 C3 -0.4854364000 2 C1_0 C -0.2049499112 0.7131847892 -0.5038594816 C4 -0.1639421000 3 C10_0 C -0.4827170225 0.6023885541 -0.4233385989 C3 -0.1193350000 2 C2_0 C -0.4696835778 0.5780608540 -0.2060219916 C3 0.4659746000 2 H0_0 H -0.2082077870 0.5138462596 -0.2500253476 H 0.3325750000 0 C0_0 C -0.6943617832 0.4750834297 -0.3327494880 C2 0.5043514000 1 H1_0 H -0.0827122767 0.6343689043 -0.5218387759 H 0.0677642000 0 H2_0 H -0.1501216805 0.8381244589 -0.5027816798 H 0.0677642000 0 H3_0 H -0.3097182422 0.7092090206 -0.5387671198 H 0.0677642000 0 H8_0 H -0.5879500571 0.5918793808 -0.4573122646 H 0.1201610000 0 C3_0 C -0.4252257115 0.5290850323 -0.1440711959 C3 -0.3694294000 2 C7_0 C -0.6490396276 0.6560932049 -0.2081369494 C3 -0.1393062000 2 N2_0 N -0.8366769845 0.4050934851 -0.3144928614 N -0.4826460000 1 N1_0 N -0.2453103325 0.4530187643 -0.1344471761 N 0.6580224000 2 C4_0 C -0.5572402220 0.5565481216 -0.0890363458 C3 -0.0094750000 2 C6_0 C -0.7767956658 0.6822295186 -0.1533533606 C3 -0.1201610000 2 H7_0 H -0.6864144964 0.6994355575 -0.2539104371 H 0.1201610000 0 O0_0 O -0.1207034688 0.4284109868 -0.1823761174 O1 -0.3770620000 2 O1_0 O -0.2160260939 0.4127340099 -0.0791224055 O1 -0.3770620000 2 C5_0 C -0.7319226395 0.6318558033 -0.0930107716 C3 -0.1201610000 2 H4_0 H -0.5164252996 0.5157148660 -0.0434831025 H 0.1201610000 0 H6_0 H -0.9125704610 0.7441938470 -0.1580445384 H 0.1201610000 0 H5_0 H -0.8319151994 0.6513676951 -0.0497248732 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2725 _symmetry_cell_setting tetragonal _symmetry_space_group_name_H-M 'P 4_1 2_1 2' _symmetry_Int_Tables_number 92 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -y+1/2,x+1/2,z+1/4 4 y+1/2,-x+1/2,z+3/4 5 -x+1/2,y+1/2,-z+1/4 6 x+1/2,-y+1/2,-z+3/4 7 y,x,-z 8 -y,-x,-z+1/2 _cell_length_a 5.7166204305 _cell_length_b 5.7166204305 _cell_length_c 76.6548583350 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7009335059 0.4478302754 0.2024378099 S2 -0.0456008000 3 C8_0 C -0.8848507501 0.6763353826 0.1969607138 C3 0.4517458000 2 C11_0 C -0.8605405174 0.3796330799 0.2211202795 C3 0.0995224000 2 N0_0 N -0.8633329663 0.8265145457 0.1831592779 N -0.5066723000 2 C9_0 C -1.0668031314 0.6949532807 0.2091906277 C3 -0.4854364000 2 C1_0 C -0.7869036141 0.1878367060 0.2331247713 C4 -0.1639421000 3 C10_0 C -1.0494722797 0.5245543328 0.2227433970 C3 -0.1193350000 2 C2_0 C -0.7027084175 0.8426280953 0.1699656033 C3 0.4659746000 2 H0_0 H -0.9868145130 0.9591068801 0.1822803577 H 0.3325750000 0 C0_0 C -1.2393778148 0.8700168024 0.2083705894 C2 0.5043514000 1 H1_0 H -0.8945337426 0.1939821814 0.2449810045 H 0.0677642000 0 H2_0 H -0.6022051957 0.2045284697 0.2368668964 H 0.0677642000 0 H3_0 H -0.8059286290 0.0139942198 0.2271767300 H 0.0677642000 0 H8_0 H -1.1748213275 0.5121144475 0.2333753053 H 0.1201610000 0 C3_0 C -0.7216126381 1.0269665979 0.1573088091 C3 -0.3694294000 2 C7_0 C -0.5147524512 0.6847696419 0.1678167128 C3 -0.1393062000 2 N2_0 N -1.3800105936 1.0187662756 0.2076536720 N -0.4826460000 1 N1_0 N -0.8993032621 1.2036480579 0.1581113543 N 0.6580224000 2 C4_0 C -0.5624049775 1.0437825890 0.1433856890 C3 -0.0094750000 2 C6_0 C -0.3586471247 0.7055733256 0.1541118473 C3 -0.1201610000 2 H7_0 H -0.4897173999 0.5416587303 0.1769723989 H 0.1201610000 0 O0_0 O -1.0522272899 1.1965880072 0.1700968231 O1 -0.3770620000 2 O1_0 O -0.8989884104 1.3636102283 0.1470395901 O1 -0.3770620000 2 C5_0 C -0.3820696513 0.8849064665 0.1417049945 C3 -0.1201610000 2 H4_0 H -0.5881100905 1.1847232800 0.1340525255 H 0.1201610000 0 H6_0 H -0.2162527699 0.5793796378 0.1530737793 H 0.1201610000 0 H5_0 H -0.2605833337 0.8990436734 0.1308132788 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2726 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 23.2141194193 _cell_length_b 9.4194755113 _cell_length_c 15.6468199036 _cell_angle_alpha 90.0000000000 _cell_angle_beta 134.4998257967 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2463027476 1.1115806111 -0.6084846949 S2 -0.0456008000 3 C8_0 C -0.2895702433 0.9622139507 -0.6983450483 C3 0.4517458000 2 C11_0 C -0.1790397447 1.0124237946 -0.4780107255 C3 0.0995224000 2 N0_0 N -0.3444123806 0.9643276645 -0.8216091698 N -0.5066723000 2 C9_0 C -0.2526345237 0.8396860014 -0.6281671501 C3 -0.4854364000 2 C1_0 C -0.1221291468 1.0836506835 -0.3586381968 C4 -0.1639421000 3 C10_0 C -0.1895161575 0.8701669444 -0.5029331557 C3 -0.1193350000 2 C2_0 C -0.3971053153 1.0714873481 -0.8966698239 C3 0.4659746000 2 H0_0 H -0.3373377992 0.8916303345 -0.8627349595 H 0.3325750000 0 C0_0 C -0.2765949049 0.7020802098 -0.6777872250 C2 0.5043514000 1 H1_0 H -0.1518694820 1.1071144979 -0.3283316201 H 0.0677642000 0 H2_0 H -0.0985463308 1.1833401956 -0.3606429822 H 0.0677642000 0 H3_0 H -0.0713529092 1.0121646846 -0.2921279979 H 0.0677642000 0 H8_0 H -0.1545520164 0.7878946009 -0.4347122302 H 0.1201610000 0 C3_0 C -0.4256549918 1.0926607649 -1.0116691271 C3 -0.3694294000 2 C7_0 C -0.4258977747 1.1658835106 -0.8633651713 C3 -0.1393062000 2 N2_0 N -0.2978234013 0.5884622457 -0.7204880968 N -0.4826460000 1 N1_0 N -0.3998792918 1.0043202387 -1.0543075233 N 0.6580224000 2 C4_0 C -0.4794246409 1.2037485827 -1.0867836540 C3 -0.0094750000 2 C6_0 C -0.4788518181 1.2744149058 -0.9386621768 C3 -0.1201610000 2 H7_0 H -0.4080369585 1.1475046514 -0.7786895692 H 0.1201610000 0 O0_0 O -0.3683079595 0.8854080017 -1.0046384907 O1 -0.3770620000 2 O1_0 O -0.4091584116 1.0464007271 -1.1390240689 O1 -0.3770620000 2 C5_0 C -0.5058791078 1.2948051107 -1.0510589847 C3 -0.1201610000 2 H4_0 H -0.5011068924 1.2120770660 -1.1747555823 H 0.1201610000 0 H6_0 H -0.5017306732 1.3425350385 -0.9116003328 H 0.1201610000 0 H5_0 H -0.5496903961 1.3775705869 -1.1110604400 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2727 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'C 2 2 2_1' _symmetry_Int_Tables_number 20 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y,-z+1/2 4 x,-y,-z 5 x+1/2,y+1/2,z 6 -x+1/2,-y+1/2,z+1/2 7 -x+1/2,y+1/2,-z+1/2 8 x+1/2,-y+1/2,-z _cell_length_a 3.8836854284 _cell_length_b 15.7664497137 _cell_length_c 40.0466555558 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5490461714 -0.3684291065 0.5836700978 S2 -0.0456008000 3 C8_0 C -0.6119313929 -0.2654254990 0.5968359521 C3 0.4517458000 2 C11_0 C -0.3718559038 -0.3367134396 0.5458911669 C3 0.0995224000 2 N0_0 N -0.7580868298 -0.2398167722 0.6263098876 N -0.5066723000 2 C9_0 C -0.4901462515 -0.2081897805 0.5726530539 C3 -0.4854364000 2 C1_0 C -0.2713811624 -0.4014927194 0.5206303328 C4 -0.1639421000 3 C10_0 C -0.3539874062 -0.2502066683 0.5439141757 C3 -0.1193350000 2 C2_0 C -0.8959262993 -0.2847787441 0.6524851642 C3 0.4659746000 2 H0_0 H -0.7812156975 -0.1749473089 0.6302266233 H 0.3325750000 0 C0_0 C -0.5125392217 -0.1195983968 0.5764571562 C2 0.5043514000 1 H1_0 H -0.4987962651 -0.4334838370 0.5101521299 H 0.0677642000 0 H2_0 H -0.1074422251 -0.4508973189 0.5316502935 H 0.0677642000 0 H3_0 H -0.1342581008 -0.3711376923 0.4999100086 H 0.0677642000 0 H8_0 H -0.2441926297 -0.2168928841 0.5226366127 H 0.1201610000 0 C3_0 C -1.0426646680 -0.2406878373 0.6804110006 C3 -0.3694294000 2 C7_0 C -0.9032321726 -0.3743110816 0.6537478825 C3 -0.1393062000 2 N2_0 N -0.5371913845 -0.0460007157 0.5797671316 N -0.4826460000 1 N1_0 N -1.0698982610 -0.1496141935 0.6818108031 N 0.6580224000 2 C4_0 C -1.1758616737 -0.2855006871 0.7078586354 C3 -0.0094750000 2 C6_0 C -1.0372427077 -0.4172807461 0.6809503319 C3 -0.1201610000 2 H7_0 H -0.8011111881 -0.4117262553 0.6332239416 H 0.1201610000 0 O0_0 O -0.9418981049 -0.1056681102 0.6583423688 O1 -0.3770620000 2 O1_0 O -1.2212706830 -0.1159593863 0.7057471178 O1 -0.3770620000 2 C5_0 C -1.1722005872 -0.3730763265 0.7084042713 C3 -0.1201610000 2 H4_0 H -1.2809375820 -0.2483946227 0.7283572139 H 0.1201610000 0 H6_0 H -1.0354858087 -0.4863461831 0.6808527103 H 0.1201610000 0 H5_0 H -1.2748413623 -0.4075805853 0.7297357571 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2728 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'R 3 c' _symmetry_Int_Tables_number 161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -y,-x,z+1/2 5 -x+y,y,z+1/2 6 x,x-y,z+1/2 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -y+2/3,-x+1/3,z+5/6 11 -x+y+2/3,y+1/3,z+5/6 12 x+2/3,x-y+1/3,z+5/6 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -y+1/3,-x+2/3,z+1/6 17 -x+y+1/3,y+2/3,z+1/6 18 x+1/3,x-y+2/3,z+1/6 _cell_length_a 17.0688025176 _cell_length_b 17.0688025176 _cell_length_c 22.7687660791 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 1.0597623119 0.4040945696 -0.5189152824 S2 -0.0456008000 3 C8_0 C 1.0220985261 0.3770306259 -0.4473914775 C3 0.4517458000 2 C11_0 C 1.0986324868 0.5188371100 -0.5079707654 C3 0.0995224000 2 N0_0 N 0.9904177188 0.2947202372 -0.4204497585 N -0.5066723000 2 C9_0 C 1.0371283214 0.4546277062 -0.4166958652 C3 -0.4854364000 2 C1_0 C 1.1454700445 0.5855872269 -0.5560325482 C4 -0.1639421000 3 C10_0 C 1.0810000463 0.5346011686 -0.4518589469 C3 -0.1193350000 2 C2_0 C 0.9567163695 0.2096547306 -0.4431835875 C3 0.4659746000 2 H0_0 H 0.9948192395 0.2945848448 -0.3750767313 H 0.3325750000 0 C0_0 C 1.0114577447 0.4498933227 -0.3574176383 C2 0.5043514000 1 H1_0 H 1.1032480492 0.5698953099 -0.5955277182 H 0.0677642000 0 H2_0 H 1.2078858556 0.5870384258 -0.5697796382 H 0.0677642000 0 H3_0 H 1.1630080215 0.6533796545 -0.5408736918 H 0.0677642000 0 H8_0 H 1.0978214006 0.6013816399 -0.4361235000 H 0.1201610000 0 C3_0 C 0.9365377814 0.1346280538 -0.4053906476 C3 -0.3694294000 2 C7_0 C 0.9379813156 0.1903118215 -0.5036102875 C3 -0.1393062000 2 N2_0 N 0.9890205240 0.4419568922 -0.3081170587 N -0.4826460000 1 N1_0 N 0.9470401714 0.1435929262 -0.3426699341 N 0.6580224000 2 C4_0 C 0.9051065927 0.0476384909 -0.4285600393 C3 -0.0094750000 2 C6_0 C 0.9070078159 0.1040214842 -0.5254804018 C3 -0.1201610000 2 H7_0 H 0.9453111652 0.2428976967 -0.5339204128 H 0.1201610000 0 O0_0 O 0.9810347755 0.2216492785 -0.3197793449 O1 -0.3770620000 2 O1_0 O 0.9228837934 0.0748203987 -0.3120652183 O1 -0.3770620000 2 C5_0 C 0.8922909105 0.0322818778 -0.4882189291 C3 -0.1201610000 2 H4_0 H 0.8918785795 -0.0064491202 -0.3979175987 H 0.1201610000 0 H6_0 H 0.8933067494 0.0929976845 -0.5724324917 H 0.1201610000 0 H5_0 H 0.8697815234 -0.0349441541 -0.5057753307 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2729 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 7.6148092252 _cell_length_b 14.2293775732 _cell_length_c 23.5944208190 _cell_angle_alpha 90.0000000000 _cell_angle_beta 103.2263620502 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6915076934 -0.4354876026 0.0530071608 S2 -0.0456008000 3 C8_0 C -0.7769412997 -0.5354345977 0.0151962761 C3 0.4517458000 2 C11_0 C -0.7055356746 -0.4829121002 0.1196500685 C3 0.0995224000 2 N0_0 N -0.8048663064 -0.5505415121 -0.0435772111 N -0.5066723000 2 C9_0 C -0.8153195573 -0.6032760244 0.0539047392 C3 -0.4854364000 2 C1_0 C -0.6518511477 -0.4250334744 0.1736179607 C4 -0.1639421000 3 C10_0 C -0.7719596593 -0.5725963673 0.1130735067 C3 -0.1193350000 2 C2_0 C -0.7805883021 -0.4940760772 -0.0881158616 C3 0.4659746000 2 H0_0 H -0.8469065583 -0.6172577979 -0.0580795038 H 0.3325750000 0 C0_0 C -0.8956253489 -0.6899093489 0.0342930864 C2 0.5043514000 1 H1_0 H -0.7606726152 -0.3777339889 0.1794553776 H 0.0677642000 0 H2_0 H -0.5325531164 -0.3813854039 0.1741025787 H 0.0677642000 0 H3_0 H -0.6189117557 -0.4714164130 0.2116597570 H 0.0677642000 0 H8_0 H -0.7900325844 -0.6168861004 0.1489194998 H 0.1201610000 0 C3_0 C -0.8066269103 -0.5305684061 -0.1461427556 C3 -0.3694294000 2 C7_0 C -0.7259208774 -0.3991510890 -0.0802250805 C3 -0.1393062000 2 N2_0 N -0.9666301030 -0.7600864529 0.0158917943 N -0.4826460000 1 N1_0 N -0.8419230371 -0.6281766914 -0.1594822775 N 0.6580224000 2 C4_0 C -0.7905146447 -0.4720927532 -0.1927436721 C3 -0.0094750000 2 C6_0 C -0.7073753442 -0.3434202072 -0.1265139422 C3 -0.1201610000 2 H7_0 H -0.6946221079 -0.3674115507 -0.0371913906 H 0.1201610000 0 O0_0 O -0.8916732402 -0.6802535304 -0.1224796974 O1 -0.3770620000 2 O1_0 O -0.8207215032 -0.6599470847 -0.2067422585 O1 -0.3770620000 2 C5_0 C -0.7434993694 -0.3786627445 -0.1837153779 C3 -0.1201610000 2 H4_0 H -0.8161702415 -0.5036211730 -0.2358051892 H 0.1201610000 0 H6_0 H -0.6616704093 -0.2712438415 -0.1177100986 H 0.1201610000 0 H5_0 H -0.7313440594 -0.3335088647 -0.2199560516 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2730 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 6.9959491184 _cell_length_b 7.3256747944 _cell_length_c 24.2913289386 _cell_angle_alpha 90.0000000000 _cell_angle_beta 105.0989111355 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8204974430 0.7910637421 -0.6927054589 S2 -0.0456008000 3 C8_0 C -0.7849660798 0.9588633743 -0.6403880562 C3 0.4517458000 2 C11_0 C -0.7530035107 0.9345220905 -0.7410837904 C3 0.0995224000 2 N0_0 N -0.7989273505 0.9275171275 -0.5854501513 N -0.5066723000 2 C9_0 C -0.7209216392 1.1198205170 -0.6605890400 C3 -0.4854364000 2 C1_0 C -0.7672451202 0.8707713080 -0.8004102045 C4 -0.1639421000 3 C10_0 C -0.7004001807 1.1031704341 -0.7174993978 C3 -0.1193350000 2 C2_0 C -0.9510962712 0.8394331841 -0.5702684131 C3 0.4659746000 2 H0_0 H -0.6797039075 0.9605453253 -0.5520929492 H 0.3325750000 0 C0_0 C -0.6953134342 1.2856038759 -0.6297422540 C2 0.5043514000 1 H1_0 H -0.7447782906 0.7230301256 -0.8027263911 H 0.0677642000 0 H2_0 H -0.6556676830 0.9383729640 -0.8177340290 H 0.0677642000 0 H3_0 H -0.9125981188 0.9026617759 -0.8293001182 H 0.0677642000 0 H8_0 H -0.6534378150 1.2153174574 -0.7402941702 H 0.1201610000 0 C3_0 C -0.9394220608 0.7857576583 -0.5129407479 C3 -0.3694294000 2 C7_0 C -1.1327329452 0.8053277502 -0.6108702970 C3 -0.1393062000 2 N2_0 N -0.6844004257 1.4263257383 -0.6063053509 N -0.4826460000 1 N1_0 N -0.7666998356 0.8182338931 -0.4667536395 N 0.6580224000 2 C4_0 C -1.0996527748 0.6996164335 -0.4986995143 C3 -0.0094750000 2 C6_0 C -1.2891179511 0.7213001029 -0.5960208399 C3 -0.1201610000 2 H7_0 H -1.1498962387 0.8514993310 -0.6544682728 H 0.1201610000 0 O0_0 O -0.6191795182 0.8952294654 -0.4774560740 O1 -0.3770620000 2 O1_0 O -0.7672494648 0.7708729096 -0.4176609384 O1 -0.3770620000 2 C5_0 C -1.2737332966 0.6662159612 -0.5396986109 C3 -0.1201610000 2 H4_0 H -1.0823149170 0.6607300733 -0.4545166357 H 0.1201610000 0 H6_0 H -1.4277804658 0.6993776024 -0.6283993872 H 0.1201610000 0 H5_0 H -1.3979700302 0.6001315577 -0.5286532280 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2731 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.6490394734 _cell_length_b 10.8122248422 _cell_length_c 14.8506808450 _cell_angle_alpha 90.0000000000 _cell_angle_beta 51.8993524151 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6528706549 0.4314641276 -0.7239021595 S2 -0.0456008000 3 C8_0 C 0.7225994585 0.5097863519 -0.6566954654 C3 0.4517458000 2 C11_0 C 0.5737495876 0.5647132055 -0.7432486791 C3 0.0995224000 2 N0_0 N 0.8192966943 0.4617080120 -0.6258637925 N -0.5066723000 2 C9_0 C 0.6834247543 0.6361122152 -0.6495038847 C3 -0.4854364000 2 C1_0 C 0.4948219690 0.5601694442 -0.8033256323 C4 -0.1639421000 3 C10_0 C 0.5983668089 0.6651176181 -0.6984738489 C3 -0.1193350000 2 C2_0 C 0.8436065707 0.3421567888 -0.6079561254 C3 0.4659746000 2 H0_0 H 0.8959500140 0.5226907802 -0.6196535523 H 0.3325750000 0 C0_0 C 0.7351319791 0.7261026903 -0.6068248228 C2 0.5043514000 1 H1_0 H 0.3506775478 0.5709176302 -0.7427918666 H 0.0677642000 0 H2_0 H 0.5236309115 0.4724283833 -0.8488869312 H 0.0677642000 0 H3_0 H 0.5513251315 0.6343040151 -0.8675533839 H 0.0677642000 0 H8_0 H 0.5609848619 0.7585103424 -0.7025489423 H 0.1201610000 0 C3_0 C 0.9714963045 0.3135030659 -0.5913765166 C3 -0.3694294000 2 C7_0 C 0.7454769972 0.2419833899 -0.6036175760 C3 -0.1393062000 2 N2_0 N 0.7791421885 0.8030253392 -0.5736265469 N -0.4826460000 1 N1_0 N 1.0914077266 0.4039040938 -0.6048528959 N 0.6580224000 2 C4_0 C 0.9895115327 0.1924970213 -0.5651965778 C3 -0.0094750000 2 C6_0 C 0.7701294431 0.1227256034 -0.5822280655 C3 -0.1201610000 2 H7_0 H 0.6458225155 0.2592664567 -0.6147289185 H 0.1201610000 0 O0_0 O 1.0748578329 0.5160688644 -0.6224884580 O1 -0.3770620000 2 O1_0 O 1.2115081034 0.3715036674 -0.6010345564 O1 -0.3770620000 2 C5_0 C 0.8906444681 0.0970351067 -0.5611094057 C3 -0.1201610000 2 H4_0 H 1.0850334642 0.1777726681 -0.5499546225 H 0.1201610000 0 H6_0 H 0.6935170684 0.0473012491 -0.5805110109 H 0.1201610000 0 H5_0 H 0.9059747257 0.0025328422 -0.5433992177 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2732 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.3169479889 _cell_length_b 8.5238209725 _cell_length_c 12.2120434272 _cell_angle_alpha 110.0704936222 _cell_angle_beta 101.3440236358 _cell_angle_gamma 85.2788093658 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7598725372 0.0950906030 0.8294793659 S2 -0.0456008000 3 C8_0 C 0.7747385619 0.2439157868 0.7653715648 C3 0.4517458000 2 C11_0 C 0.7379444927 0.2421536731 0.9657749046 C3 0.0995224000 2 N0_0 N 0.7840876091 0.1957201604 0.6457557056 N -0.5066723000 2 C9_0 C 0.7647113544 0.4042225773 0.8483233193 C3 -0.4854364000 2 C1_0 C 0.7111106075 0.1896381970 1.0668660882 C4 -0.1639421000 3 C10_0 C 0.7453122675 0.4007532127 0.9622394454 C3 -0.1193350000 2 C2_0 C 0.9309132109 0.2464334154 0.5958567358 C3 0.4659746000 2 H0_0 H 0.6751450666 0.1098141505 0.5863896030 H 0.3325750000 0 C0_0 C 0.7604303829 0.5522415741 0.8207280684 C2 0.5043514000 1 H1_0 H 0.8213284659 0.0865114894 1.0759929752 H 0.0677642000 0 H2_0 H 0.5456440298 0.1494393099 1.0574219139 H 0.0677642000 0 H3_0 H 0.7455249243 0.2942816259 1.1502597641 H 0.0677642000 0 H8_0 H 0.7330582293 0.5136522152 1.0373395903 H 0.1201610000 0 C3_0 C 0.9201067725 0.1946081055 0.4702304960 C3 -0.3694294000 2 C7_0 C 1.1059690273 0.3488845775 0.6668233281 C3 -0.1393062000 2 N2_0 N 0.7529086288 0.6748042020 0.7970260644 N -0.4826460000 1 N1_0 N 0.7607719490 0.0802546038 0.3875670803 N 0.6580224000 2 C4_0 C 1.0713123861 0.2501127433 0.4216892513 C3 -0.0094750000 2 C6_0 C 1.2538935679 0.4012164930 0.6175029801 C3 -0.1201610000 2 H7_0 H 1.1242745373 0.3842014485 0.7625665693 H 0.1201610000 0 O0_0 O 0.6199256983 0.0293194052 0.4274403426 O1 -0.3770620000 2 O1_0 O 0.7671264572 0.0325564776 0.2798875747 O1 -0.3770620000 2 C5_0 C 1.2365795490 0.3535347821 0.4940379451 C3 -0.1201610000 2 H4_0 H 1.0550446639 0.2100652920 0.3258212236 H 0.1201610000 0 H6_0 H 1.3857852704 0.4805966654 0.6758681921 H 0.1201610000 0 H5_0 H 1.3514173838 0.3953103408 0.4544846667 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2733 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 13.9931319298 _cell_length_b 4.4297242337 _cell_length_c 19.4098357626 _cell_angle_alpha 90.0000000000 _cell_angle_beta 86.2242787431 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.7576015535 0.1676760460 0.4133703148 S2 -0.0456008000 3 C8_0 C -0.7528495754 -0.0496426265 0.4872607255 C3 0.4517458000 2 C11_0 C -0.6380439120 0.1006202159 0.3877487407 C3 0.0995224000 2 N0_0 N -0.8349610461 -0.0934452037 0.5291469309 N -0.5066723000 2 C9_0 C -0.6603434409 -0.1659889256 0.4918025266 C3 -0.4854364000 2 C1_0 C -0.5925768832 0.2276328749 0.3222097061 C4 -0.1639421000 3 C10_0 C -0.5961057569 -0.0752976393 0.4350979778 C3 -0.1193350000 2 C2_0 C -0.8397841629 -0.1620659426 0.5986790658 C3 0.4659746000 2 H0_0 H -0.8990224828 -0.0991505407 0.5064877196 H 0.3325750000 0 C0_0 C -0.6320021736 -0.3660299277 0.5430393480 C2 0.5043514000 1 H1_0 H -0.5958012047 0.4757780970 0.3216919670 H 0.0677642000 0 H2_0 H -0.6263024167 0.1432453047 0.2762728964 H 0.0677642000 0 H3_0 H -0.5166101230 0.1641812523 0.3178150178 H 0.0677642000 0 H8_0 H -0.5217604666 -0.1491169721 0.4293895140 H 0.1201610000 0 C3_0 C -0.9167224544 -0.3330338174 0.6308496532 C3 -0.3694294000 2 C7_0 C -0.7674609524 -0.0686760452 0.6412205663 C3 -0.1393062000 2 N2_0 N -0.6065278129 -0.5325931047 0.5849833894 N -0.4826460000 1 N1_0 N -0.9983645202 -0.4185576577 0.5941900128 N 0.6580224000 2 C4_0 C -0.9163156677 -0.4225593278 0.7000945927 C3 -0.0094750000 2 C6_0 C -0.7694740196 -0.1514452152 0.7100585413 C3 -0.1201610000 2 H7_0 H -0.7102825776 0.0765640304 0.6194619690 H 0.1201610000 0 O0_0 O -1.0177223595 -0.2615594252 0.5429792682 O1 -0.3770620000 2 O1_0 O -1.0474821528 -0.6404264916 0.6142135896 O1 -0.3770620000 2 C5_0 C -0.8429618441 -0.3337196409 0.7400254147 C3 -0.1201610000 2 H4_0 H -0.9762244758 -0.5574919590 0.7213195133 H 0.1201610000 0 H6_0 H -0.7129461693 -0.0701361222 0.7413148687 H 0.1201610000 0 H5_0 H -0.8441893710 -0.3966174797 0.7942697465 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2734 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 23.5740522448 _cell_length_b 20.9207701180 _cell_length_c 4.8043692140 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8067390528 -0.0521306989 0.1046065597 S2 -0.0456008000 3 C8_0 C 0.8588631582 -0.0889697914 -0.0918096801 C3 0.4517458000 2 C11_0 C 0.8529171475 0.0047940878 0.2377786393 C3 0.0995224000 2 N0_0 N 0.8458568667 -0.1411396747 -0.2557504293 N -0.5066723000 2 C9_0 C 0.9105860198 -0.0575445373 -0.0535125470 C3 -0.4854364000 2 C1_0 C 0.8325681810 0.0552901001 0.4337831177 C4 -0.1639421000 3 C10_0 C 0.9066467402 -0.0052113928 0.1382290215 C3 -0.1193350000 2 C2_0 C 0.8731656789 -0.1993710151 -0.2585971656 C3 0.4659746000 2 H0_0 H 0.8093503958 -0.1415156530 -0.3730030114 H 0.3325750000 0 C0_0 C 0.9599738109 -0.0728963947 -0.2057811233 C2 0.5043514000 1 H1_0 H 0.8044256951 0.0901066830 0.3317729106 H 0.0677642000 0 H2_0 H 0.8691899078 0.0814910390 0.5160100082 H 0.0677642000 0 H3_0 H 0.8092692107 0.0348025867 0.6108276050 H 0.0677642000 0 H8_0 H 0.9427860654 0.0239134376 0.1992169478 H 0.1201610000 0 C3_0 C 0.8562460357 -0.2494252238 -0.4434531791 C3 -0.3694294000 2 C7_0 C 0.9182038401 -0.2130299382 -0.0742362254 C3 -0.1393062000 2 N2_0 N 1.0006558298 -0.0849081093 -0.3353080159 N -0.4826460000 1 N1_0 N 0.8096835523 -0.2427617742 -0.6356078221 N 0.6580224000 2 C4_0 C 0.8851279880 -0.3080474275 -0.4472615265 C3 -0.0094750000 2 C6_0 C 0.9455474095 -0.2715430559 -0.0781868034 C3 -0.1201610000 2 H7_0 H 0.9307929293 -0.1769600942 0.0768352074 H 0.1201610000 0 O0_0 O 0.7963518974 -0.2885573514 -0.7863978097 O1 -0.3770620000 2 O1_0 O 0.7841166701 -0.1899695513 -0.6466557341 O1 -0.3770620000 2 C5_0 C 0.9299260641 -0.3192196864 -0.2687574626 C3 -0.1201610000 2 H4_0 H 0.8710716092 -0.3439462112 -0.5956196985 H 0.1201610000 0 H6_0 H 0.9795120985 -0.2807673669 0.0702661796 H 0.1201610000 0 H5_0 H 0.9524262314 -0.3645352458 -0.2715699715 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2735 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c m' _symmetry_Int_Tables_number 57 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x,-y+1/2,-z 5 -x,-y,-z 6 x,y,-z+1/2 7 x,-y+1/2,z+1/2 8 -x,y+1/2,z _cell_length_a 12.1358790003 _cell_length_b 16.1388647387 _cell_length_c 6.5351149636 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0725488623 0.8398131524 0.7500000000 S2 -0.0456008000 3 C8_0 C 0.0222676255 0.9396778913 0.7500000000 C3 0.4517458000 2 C11_0 C 0.2084833653 0.8722321880 0.7500000000 C3 0.0995224000 2 N0_0 N -0.0856803651 0.9652018507 0.7500000000 N -0.5066723000 2 C9_0 C 0.1103095284 0.9963506024 0.7500000000 C3 -0.4854364000 2 C1_0 C 0.2989545726 0.8093667995 0.7500000000 C4 -0.1639421000 3 C10_0 C 0.2154947052 0.9569400865 0.7500000000 C3 -0.1193350000 2 C2_0 C -0.1829609338 0.9224883653 0.7500000000 C3 0.4659746000 2 H0_0 H -0.0994227958 1.0286880061 0.7500000000 H 0.3325750000 0 C0_0 C 0.0930964575 1.0825285379 0.7500000000 C2 0.5043514000 1 H1_0 H 0.2671929074 0.7457314148 0.7500000000 H 0.0677642000 0 H2_0 H 0.3507795579 0.8169193145 0.8866771077 H 0.0677642000 0 H8_0 H 0.2928152479 0.9911454179 0.7500000000 H 0.1201610000 0 C3_0 C -0.2860989209 0.9663656254 0.7500000000 C3 -0.3694294000 2 C7_0 C -0.1881339400 0.8350821622 0.7500000000 C3 -0.1393062000 2 N2_0 N 0.0758572669 1.1539271612 0.7500000000 N -0.4826460000 1 N1_0 N -0.2928685099 1.0550486950 0.7500000000 N 0.6580224000 2 C4_0 C -0.3867348107 0.9228649747 0.7500000000 C3 -0.0094750000 2 C6_0 C -0.2878376095 0.7938687751 0.7500000000 C3 -0.1201610000 2 H7_0 H -0.1136585604 0.7976965489 0.7500000000 H 0.1201610000 0 O0_0 O -0.3853091212 1.0893045575 0.7500000000 O1 -0.3770620000 2 O1_0 O -0.2048384561 1.0974194381 0.7500000000 O1 -0.3770620000 2 C5_0 C -0.3882789564 0.8373516541 0.7500000000 C3 -0.1201610000 2 H4_0 H -0.4623128041 0.9590845893 0.7500000000 H 0.1201610000 0 H6_0 H -0.2869584287 0.7263535307 0.7500000000 H 0.1201610000 0 H5_0 H -0.4662329639 0.8040660558 0.7500000000 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2736 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P c' _symmetry_Int_Tables_number 7 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 x,-y,z+1/2 _cell_length_a 3.9168343918 _cell_length_b 11.1735430610 _cell_length_c 14.0959426095 _cell_angle_alpha 90.0000000000 _cell_angle_beta 93.8555652992 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4030072718 0.4101701973 -0.2581809005 S2 -0.0456008000 3 C8_0 C -0.5097720268 0.4821302990 -0.1558949866 C3 0.4517458000 2 C11_0 C -0.5532880105 0.2733256946 -0.2205004422 C3 0.0995224000 2 N0_0 N -0.4341864522 0.5985485234 -0.1307470153 N -0.5066723000 2 C9_0 C -0.6606755027 0.4013809020 -0.0950484782 C3 -0.4854364000 2 C1_0 C -0.5437489759 0.1664570524 -0.2833559820 C4 -0.1639421000 3 C10_0 C -0.6793118859 0.2826338262 -0.1324834154 C3 -0.1193350000 2 C2_0 C -0.3333561299 0.6921365327 -0.1852807855 C3 0.4659746000 2 H0_0 H -0.4209707414 0.6191376688 -0.0591107204 H 0.3325750000 0 C0_0 C -0.7933544311 0.4377645428 -0.0092966807 C2 0.5043514000 1 H1_0 H -0.5998286667 0.0857348477 -0.2429598668 H 0.0677642000 0 H2_0 H -0.2929932894 0.1546225003 -0.3123629191 H 0.0677642000 0 H3_0 H -0.7300230190 0.1729637393 -0.3451358149 H 0.0677642000 0 H8_0 H -0.7913752730 0.2080592370 -0.0957639795 H 0.1201610000 0 C3_0 C -0.1962111065 0.7998505301 -0.1426545043 C3 -0.3694294000 2 C7_0 C -0.3604100854 0.6876296137 -0.2855859070 C3 -0.1393062000 2 N2_0 N -0.9127541243 0.4699534937 0.0603339360 N -0.4826460000 1 N1_0 N -0.1613576773 0.8173066454 -0.0414002623 N 0.6580224000 2 C4_0 C -0.0851666267 0.8937721767 -0.1994345999 C3 -0.0094750000 2 C6_0 C -0.2512839489 0.7814271246 -0.3399115431 C3 -0.1201610000 2 H7_0 H -0.4796306020 0.6106258750 -0.3214723475 H 0.1201610000 0 O0_0 O -0.2819385084 0.7391425726 0.0120228233 O1 -0.3770620000 2 O1_0 O -0.0125543956 0.9085134868 -0.0084304450 O1 -0.3770620000 2 C5_0 C -0.1088368623 0.8852241285 -0.2974529359 C3 -0.1201610000 2 H4_0 H 0.0180760606 0.9728973777 -0.1628649585 H 0.1201610000 0 H6_0 H -0.2790362473 0.7737473029 -0.4171522955 H 0.1201610000 0 H5_0 H -0.0226728630 0.9581038566 -0.3412270687 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2737 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 7.3626995026 _cell_length_b 9.9229263670 _cell_length_c 17.1472763298 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2212608918 0.1424297720 0.8308019511 S2 -0.0456008000 3 C8_0 C 0.2458657468 0.1025258181 0.9282555769 C3 0.4517458000 2 C11_0 C 0.1488561297 0.3056650209 0.8504975377 C3 0.0995224000 2 N0_0 N 0.3044381967 -0.0173160668 0.9592265166 N -0.5066723000 2 C9_0 C 0.1960529763 0.2134708636 0.9745268214 C3 -0.4854364000 2 C1_0 C 0.0955880818 0.3972862451 0.7856354144 C4 -0.1639421000 3 C10_0 C 0.1437586752 0.3278031750 0.9291375434 C3 -0.1193350000 2 C2_0 C 0.3477771091 -0.1384677938 0.9254473367 C3 0.4659746000 2 H0_0 H 0.3119473890 -0.0230155678 1.0194905111 H 0.3325750000 0 C0_0 C 0.1870053598 0.2075344858 1.0565457196 C2 0.5043514000 1 H1_0 H -0.0192009246 0.3557117994 0.7525233827 H 0.0677642000 0 H2_0 H 0.2061345841 0.4131658316 0.7435635117 H 0.0677642000 0 H3_0 H 0.0542460669 0.4949970038 0.8096632013 H 0.0677642000 0 H8_0 H 0.1018671792 0.4231001966 0.9546795303 H 0.1201610000 0 C3_0 C 0.3843132424 -0.2540621912 0.9732921471 C3 -0.3694294000 2 C7_0 C 0.3567049460 -0.1582709522 0.8439700294 C3 -0.1393062000 2 N2_0 N 0.1751863610 0.1991979733 1.1245188678 N -0.4826460000 1 N1_0 N 0.3835631939 -0.2491063083 1.0571337691 N 0.6580224000 2 C4_0 C 0.4240113571 -0.3797004191 0.9395015356 C3 -0.0094750000 2 C6_0 C 0.3990282725 -0.2825335620 0.8119310392 C3 -0.1201610000 2 H7_0 H 0.3306576770 -0.0747520331 0.8045217839 H 0.1201610000 0 O0_0 O 0.3697384086 -0.1357095107 1.0908395752 O1 -0.3770620000 2 O1_0 O 0.3985259954 -0.3557473649 1.0948323570 O1 -0.3770620000 2 C5_0 C 0.4336951832 -0.3945016274 0.8596151366 C3 -0.1201610000 2 H4_0 H 0.4480810501 -0.4640595483 0.9786029967 H 0.1201610000 0 H6_0 H 0.4032674802 -0.2908243274 0.7485651937 H 0.1201610000 0 H5_0 H 0.4693485376 -0.4920286060 0.8349364117 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2738 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 22.7754883509 _cell_length_b 12.9781400157 _cell_length_c 4.1583849031 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1730617894 0.6683441867 0.1497766449 S2 -0.0456008000 3 C8_0 C -0.2200218571 0.5830231544 -0.0421000794 C3 0.4517458000 2 C11_0 C -0.1140198125 0.5837545001 0.1318179362 C3 0.0995224000 2 N0_0 N -0.2769400360 0.6126192200 -0.1112643648 N -0.5066723000 2 C9_0 C -0.1900953541 0.4916058696 -0.1142403615 C3 -0.4854364000 2 C1_0 C -0.0551933234 0.6142761037 0.2601099723 C4 -0.1639421000 3 C10_0 C -0.1300918789 0.4930582028 -0.0107566919 C3 -0.1193350000 2 C2_0 C -0.3262835365 0.5513176919 -0.0985494312 C3 0.4659746000 2 H0_0 H -0.2844539687 0.6891166820 -0.1611155333 H 0.3325750000 0 C0_0 C -0.2140300456 0.4087916923 -0.2894403937 C2 0.5043514000 1 H1_0 H -0.0242312303 0.5502685918 0.2279645145 H 0.0677642000 0 H2_0 H -0.0568688396 0.6326473539 0.5180829130 H 0.0677642000 0 H3_0 H -0.0369013359 0.6820406981 0.1364704440 H 0.0677642000 0 H8_0 H -0.1009936640 0.4274124649 -0.0445851291 H 0.1201610000 0 C3_0 C -0.3812647218 0.5803882377 -0.2378904612 C3 -0.3694294000 2 C7_0 C -0.3248060971 0.4554918910 0.0619369904 C3 -0.1393062000 2 N2_0 N -0.2334398021 0.3405407361 -0.4391180217 N -0.4826460000 1 N1_0 N -0.3900491916 0.6777832527 -0.3962110487 N 0.6580224000 2 C4_0 C -0.4295146524 0.5131197322 -0.2292623149 C3 -0.0094750000 2 C6_0 C -0.3729988667 0.3910094453 0.0718532755 C3 -0.1201610000 2 H7_0 H -0.2849816494 0.4325247500 0.1866942094 H 0.1201610000 0 O0_0 O -0.4378677262 0.6956187681 -0.5340665601 O1 -0.3770620000 2 O1_0 O -0.3491180531 0.7424813942 -0.3914055348 O1 -0.3770620000 2 C5_0 C -0.4257947304 0.4181846029 -0.0807309643 C3 -0.1201610000 2 H4_0 H -0.4699557888 0.5385390654 -0.3424915619 H 0.1201610000 0 H6_0 H -0.3693327886 0.3189120650 0.2050386498 H 0.1201610000 0 H5_0 H -0.4636244187 0.3668067563 -0.0779553201 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2739 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.8658980809 _cell_length_b 4.7517510049 _cell_length_c 24.5407802417 _cell_angle_alpha 90.0000000000 _cell_angle_beta 104.2806773322 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3819905512 0.6644602424 0.4296550836 S2 -0.0456008000 3 C8_0 C -0.2676638952 0.6790554200 0.3917074279 C3 0.4517458000 2 C11_0 C -0.2724997318 0.7095886133 0.4935929217 C3 0.0995224000 2 N0_0 N -0.3034714843 0.6734702580 0.3336062238 N -0.5066723000 2 C9_0 C -0.1472466831 0.7119106270 0.4283064374 C3 -0.4854364000 2 C1_0 C -0.3123884025 0.7157348177 0.5476398497 C4 -0.1639421000 3 C10_0 C -0.1520211806 0.7273759137 0.4860151927 C3 -0.1193350000 2 C2_0 C -0.2534580911 0.5125809530 0.2979676982 C3 0.4659746000 2 H0_0 H -0.3786547381 0.7951467084 0.3129130900 H 0.3325750000 0 C0_0 C -0.0335537693 0.7481368322 0.4110999478 C2 0.5043514000 1 H1_0 H -0.3239108933 0.5020637539 0.5629031814 H 0.0677642000 0 H2_0 H -0.4025943260 0.8277221603 0.5438526359 H 0.0677642000 0 H3_0 H -0.2390189614 0.8219691854 0.5798299935 H 0.0677642000 0 H8_0 H -0.0682267390 0.7559168803 0.5204207207 H 0.1201610000 0 C3_0 C -0.2970812099 0.5381533825 0.2382088998 C3 -0.3694294000 2 C7_0 C -0.1590278066 0.3081510228 0.3182610610 C3 -0.1393062000 2 N2_0 N 0.0622762708 0.7811586193 0.3981756957 N -0.4826460000 1 N1_0 N -0.3950520432 0.7328648192 0.2121229165 N 0.6580224000 2 C4_0 C -0.2460189595 0.3700832453 0.2021069393 C3 -0.0094750000 2 C6_0 C -0.1089916227 0.1463539560 0.2821188161 C3 -0.1201610000 2 H7_0 H -0.1263776574 0.2761521643 0.3634011624 H 0.1201610000 0 O0_0 O -0.4397699258 0.7227529143 0.1601822278 O1 -0.3770620000 2 O1_0 O -0.4330357270 0.9114901281 0.2421972247 O1 -0.3770620000 2 C5_0 C -0.1514454650 0.1771633900 0.2235198878 C3 -0.1201610000 2 H4_0 H -0.2822692203 0.3984008401 0.1570499282 H 0.1201610000 0 H6_0 H -0.0358298422 -0.0076208001 0.2998829351 H 0.1201610000 0 H5_0 H -0.1110250838 0.0517674592 0.1951125207 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2740 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.1228709580 _cell_length_b 8.1275684812 _cell_length_c 11.3446150817 _cell_angle_alpha 102.7814633539 _cell_angle_beta 73.5241330311 _cell_angle_gamma 79.7599336669 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7569024797 0.6762660816 0.7541246252 S2 -0.0456008000 3 C8_0 C 0.8218593541 0.4514579011 0.6911210129 C3 0.4517458000 2 C11_0 C 0.6806956726 0.7117744184 0.6278428197 C3 0.0995224000 2 N0_0 N 0.8902615897 0.3348892865 0.7516126274 N -0.5066723000 2 C9_0 C 0.7810688995 0.4070159667 0.5764572572 C3 -0.4854364000 2 C1_0 C 0.6080126587 0.8924066197 0.6220160281 C4 -0.1639421000 3 C10_0 C 0.7010207379 0.5565565785 0.5419885736 C3 -0.1193350000 2 C2_0 C 1.0394112274 0.3354919737 0.8061550640 C3 0.4659746000 2 H0_0 H 0.8348929708 0.2266063371 0.7497188319 H 0.3325750000 0 C0_0 C 0.8221238584 0.2344884093 0.4984002167 C2 0.5043514000 1 H1_0 H 0.4417239087 0.9346936359 0.6580862554 H 0.0677642000 0 H2_0 H 0.6608607590 0.8982332924 0.5227096499 H 0.0677642000 0 H3_0 H 0.6654087356 0.9854830397 0.6789146681 H 0.0677642000 0 H8_0 H 0.6653661409 0.5473827916 0.4540271288 H 0.1201610000 0 C3_0 C 1.1042184937 0.1959467263 0.8550666683 C3 -0.3694294000 2 C7_0 C 1.1416938853 0.4694958386 0.8128342935 C3 -0.1393062000 2 N2_0 N 0.8544482412 0.0938409063 0.4306325699 N -0.4826460000 1 N1_0 N 1.0132889956 0.0509977659 0.8536363865 N 0.6580224000 2 C4_0 C 1.2617084624 0.1935049774 0.9066305386 C3 -0.0094750000 2 C6_0 C 1.2955348469 0.4657352237 0.8650823430 C3 -0.1201610000 2 H7_0 H 1.0977737055 0.5795242500 0.7778303789 H 0.1201610000 0 O0_0 O 0.8394319810 0.0690132540 0.8437043061 O1 -0.3770620000 2 O1_0 O 1.1072812208 -0.0863954671 0.8639398323 O1 -0.3770620000 2 C5_0 C 1.3572401975 0.3276483558 0.9125925424 C3 -0.1201610000 2 H4_0 H 1.3030928072 0.0844860886 0.9432465206 H 0.1201610000 0 H6_0 H 1.3681042954 0.5733117705 0.8687416480 H 0.1201610000 0 H5_0 H 1.4783402224 0.3249130305 0.9535022450 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2741 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 9.0598724690 _cell_length_b 13.2719182718 _cell_length_c 10.7605680402 _cell_angle_alpha 90.0000000000 _cell_angle_beta 73.6264701152 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3228412406 0.6392750754 0.3149079267 S2 -0.0456008000 3 C8_0 C -0.1517383065 0.6274867011 0.3554274169 C3 0.4517458000 2 C11_0 C -0.4329580021 0.6446742757 0.4758101401 C3 0.0995224000 2 N0_0 N -0.0066798573 0.6177441144 0.2725215255 N -0.5066723000 2 C9_0 C -0.1818018376 0.6266997985 0.4907663000 C3 -0.4854364000 2 C1_0 C -0.6033117289 0.6543922944 0.5090250461 C4 -0.1639421000 3 C10_0 C -0.3416264961 0.6366381127 0.5570236716 C3 -0.1193350000 2 C2_0 C 0.0467987022 0.6178309871 0.1401760401 C3 0.4659746000 2 H0_0 H 0.0809701424 0.6027897002 0.3143234058 H 0.3325750000 0 C0_0 C -0.0666662987 0.6183364224 0.5547347727 C2 0.5043514000 1 H1_0 H -0.6402540800 0.7037528224 0.4417742920 H 0.0677642000 0 H2_0 H -0.6468498025 0.6861314243 0.6065718631 H 0.0677642000 0 H3_0 H -0.6596473465 0.5813346562 0.5071489040 H 0.0677642000 0 H8_0 H -0.3856108029 0.6376434427 0.6621160683 H 0.1201610000 0 C3_0 C 0.2073041471 0.6025414456 0.0769517257 C3 -0.3694294000 2 C7_0 C -0.0495282189 0.6327306923 0.0586952576 C3 -0.1393062000 2 N2_0 N 0.0275743512 0.6124162361 0.6098620155 N -0.4826460000 1 N1_0 N 0.3200512954 0.5918260283 0.1470620268 N 0.6580224000 2 C4_0 C 0.2626256728 0.5982026485 -0.0588439396 C3 -0.0094750000 2 C6_0 C 0.0076007821 0.6294729767 -0.0745992194 C3 -0.1201610000 2 H7_0 H -0.1716200406 0.6467355243 0.1005847641 H 0.1201610000 0 O0_0 O 0.2751370984 0.5825444529 0.2694443717 O1 -0.3770620000 2 O1_0 O 0.4592624094 0.5925111439 0.0870001433 O1 -0.3770620000 2 C5_0 C 0.1640089147 0.6106416271 -0.1347962360 C3 -0.1201610000 2 H4_0 H 0.3844332884 0.5825031560 -0.1006687710 H 0.1201610000 0 H6_0 H -0.0702585106 0.6404663764 -0.1343714104 H 0.1201610000 0 H5_0 H 0.2040837186 0.6044313338 -0.2396502170 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2742 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.6010402188 _cell_length_b 14.0261227947 _cell_length_c 8.1563287609 _cell_angle_alpha 90.0000000000 _cell_angle_beta 84.7651415262 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4810540311 0.3352132950 -0.0190636783 S2 -0.0456008000 3 C8_0 C -0.4450538390 0.2166599926 -0.0503279997 C3 0.4517458000 2 C11_0 C -0.6368310152 0.3207468091 -0.0640293926 C3 0.0995224000 2 N0_0 N -0.3310649924 0.1732667688 -0.0321058787 N -0.5066723000 2 C9_0 C -0.5510127499 0.1677598718 -0.0987303553 C3 -0.4854364000 2 C1_0 C -0.7244194547 0.4041890850 -0.0593021704 C4 -0.1639421000 3 C10_0 C -0.6594369533 0.2278237958 -0.1029972123 C3 -0.1193350000 2 C2_0 C -0.2240441398 0.2069643363 0.0306441854 C3 0.4659746000 2 H0_0 H -0.3283283074 0.1006918675 -0.0509792049 H 0.3325750000 0 C0_0 C -0.5456711993 0.0720518374 -0.1496081997 C2 0.5043514000 1 H1_0 H -0.7286447032 0.4420159360 0.0592679454 H 0.0677642000 0 H2_0 H -0.8203598801 0.3795972428 -0.0778031595 H 0.0677642000 0 H3_0 H -0.6944931073 0.4554382725 -0.1573017480 H 0.0677642000 0 H8_0 H -0.7508105173 0.2011040123 -0.1332251551 H 0.1201610000 0 C3_0 C -0.1305875352 0.1423340814 0.0817076571 C3 -0.3694294000 2 C7_0 C -0.2001674975 0.3051867150 0.0520172032 C3 -0.1393062000 2 N2_0 N -0.5379115926 -0.0065552721 -0.1980987275 N -0.4826460000 1 N1_0 N -0.1442894930 0.0406997954 0.0690622408 N 0.6580224000 2 C4_0 C -0.0213176927 0.1755403384 0.1483465234 C3 -0.0094750000 2 C6_0 C -0.0920024355 0.3368118406 0.1183499631 C3 -0.1201610000 2 H7_0 H -0.2661468099 0.3576710599 0.0117726715 H 0.1201610000 0 O0_0 O -0.2137379555 0.0076138306 -0.0348658970 O1 -0.3770620000 2 O1_0 O -0.0868356661 -0.0119864322 0.1606968999 O1 -0.3770620000 2 C5_0 C -0.0011843310 0.2722639445 0.1663851183 C3 -0.1201610000 2 H4_0 H 0.0472806526 0.1228929158 0.1817054571 H 0.1201610000 0 H6_0 H -0.0771807812 0.4131865374 0.1324640262 H 0.1201610000 0 H5_0 H 0.0839346726 0.2983509029 0.2165919820 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2743 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 11.5465261224 _cell_length_b 14.8325962354 _cell_length_c 7.3687160562 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.1567838163 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.3854627201 0.9656840477 -0.8031314779 S2 -0.0456008000 3 C8_0 C -0.3094398524 0.9407357374 -1.0318876604 C3 0.4517458000 2 C11_0 C -0.5006745052 0.8908266952 -0.8059176659 C3 0.0995224000 2 N0_0 N -0.1985022841 0.9720906267 -1.1263910183 N -0.5066723000 2 C9_0 C -0.3715169488 0.8748251480 -1.1053503340 C3 -0.4854364000 2 C1_0 C -0.6044953781 0.8820598949 -0.6380809991 C4 -0.1639421000 3 C10_0 C -0.4795063686 0.8469952872 -0.9744967984 C3 -0.1193350000 2 C2_0 C -0.1360042531 1.0475023259 -1.1006892053 C3 0.4659746000 2 H0_0 H -0.1484972002 0.9317178206 -1.2326310657 H 0.3325750000 0 C0_0 C -0.3270761620 0.8401630508 -1.2881582011 C2 0.5043514000 1 H1_0 H -0.6577261879 0.9441750665 -0.6070696382 H 0.0677642000 0 H2_0 H -0.5756156108 0.8647849892 -0.5111451455 H 0.0677642000 0 H3_0 H -0.6646660787 0.8286699173 -0.6621836297 H 0.0677642000 0 H8_0 H -0.5388350701 0.7957880769 -1.0062033304 H 0.1201610000 0 C3_0 C -0.0120891512 1.0569656651 -1.1976262284 C3 -0.3694294000 2 C7_0 C -0.1879649885 1.1187147426 -0.9795644740 C3 -0.1393062000 2 N2_0 N -0.2875424733 0.8133550536 -1.4410402360 N -0.4826460000 1 N1_0 N 0.0522512850 0.9881900629 -1.3199070292 N 0.6580224000 2 C4_0 C 0.0535195472 1.1338467886 -1.1731943335 C3 -0.0094750000 2 C6_0 C -0.1213846490 1.1934165127 -0.9557184476 C3 -0.1201610000 2 H7_0 H -0.2821957471 1.1143673101 -0.9047669329 H 0.1201610000 0 O0_0 O 0.1624850018 0.9954419858 -1.3827395782 O1 -0.3770620000 2 O1_0 O -0.0043699967 0.9210797131 -1.3609135213 O1 -0.3770620000 2 C5_0 C -0.0000817837 1.2017869494 -1.0524319494 C3 -0.1201610000 2 H4_0 H 0.1467114643 1.1386152467 -1.2533301347 H 0.1201610000 0 H6_0 H -0.1639093448 1.2468271430 -0.8599771431 H 0.1201610000 0 H5_0 H 0.0512620774 1.2608548686 -1.0332519926 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2744 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.8342487316 _cell_length_b 19.7987476956 _cell_length_c 7.0351752584 _cell_angle_alpha 90.0000000000 _cell_angle_beta 78.6587957978 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.0180524405 0.9521737978 -0.7103026420 S2 -0.0456008000 3 C8_0 C -0.0367112571 0.8781718451 -0.8351820898 C3 0.4517458000 2 C11_0 C 0.1620222210 0.9705167769 -0.8509900788 C3 0.0995224000 2 N0_0 N -0.1538832746 0.8316342209 -0.7894408453 N -0.5066723000 2 C9_0 C 0.0943735751 0.8685333347 -0.9800493097 C3 -0.4854364000 2 C1_0 C 0.2421909929 1.0347640276 -0.8208201987 C4 -0.1639421000 3 C10_0 C 0.2067005293 0.9208350691 -0.9858197943 C3 -0.1193350000 2 C2_0 C -0.3068761910 0.8416281246 -0.7103818130 C3 0.4659746000 2 H0_0 H -0.1249537750 0.7813888605 -0.8134636731 H 0.3325750000 0 C0_0 C 0.1069851407 0.8130592175 -1.1079648838 C2 0.5043514000 1 H1_0 H 0.3550765567 1.0371135270 -0.9188649440 H 0.0677642000 0 H2_0 H 0.2611140970 1.0405632270 -0.6719079921 H 0.0677642000 0 H3_0 H 0.1764875712 1.0795197288 -0.8489716241 H 0.0677642000 0 H8_0 H 0.3166118252 0.9207761467 -1.0879859697 H 0.1201610000 0 C3_0 C -0.4100818542 0.7861109675 -0.6546166934 C3 -0.3694294000 2 C7_0 C -0.3718006513 0.9069356777 -0.6821649451 C3 -0.1393062000 2 N2_0 N 0.1127413262 0.7673357373 -1.2144584821 N -0.4826460000 1 N1_0 N -0.3618202897 0.7168572456 -0.6838622549 N 0.6580224000 2 C4_0 C -0.5661278669 0.7969754557 -0.5716484900 C3 -0.0094750000 2 C6_0 C -0.5267957069 0.9164204740 -0.6045991620 C3 -0.1201610000 2 H7_0 H -0.2988935589 0.9505179168 -0.7290254867 H 0.1201610000 0 O0_0 O -0.4538569695 0.6709571021 -0.6188305746 O1 -0.3770620000 2 O1_0 O -0.2270389273 0.7043209917 -0.7768393466 O1 -0.3770620000 2 C5_0 C -0.6255810209 0.8615672334 -0.5469983251 C3 -0.1201610000 2 H4_0 H -0.6392201721 0.7532541193 -0.5295894405 H 0.1201610000 0 H6_0 H -0.5721392746 0.9677313127 -0.5907300348 H 0.1201610000 0 H5_0 H -0.7476983735 0.8689435025 -0.4870258587 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2745 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 22.9135101108 _cell_length_b 4.1704674826 _cell_length_c 12.8515650516 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.8165117574 0.6758292545 0.4131414070 S2 -0.0456008000 3 C8_0 C 0.7726636475 0.4660174512 0.3269495483 C3 0.4517458000 2 C11_0 C 0.8754632648 0.6763947429 0.3285928624 C3 0.0995224000 2 N0_0 N 0.7166406129 0.3791500621 0.3553359861 N -0.5066723000 2 C9_0 C 0.8038385789 0.3978667778 0.2360917226 C3 -0.4854364000 2 C1_0 C 0.9319215108 0.8267637815 0.3596638560 C4 -0.1639421000 3 C10_0 C 0.8620454490 0.5225272256 0.2377181782 C3 -0.1193350000 2 C2_0 C 0.6670577956 0.3994880573 0.2953701129 C3 0.4659746000 2 H0_0 H 0.7097498449 0.3123130335 0.4314021196 H 0.3325750000 0 C0_0 C 0.7829531009 0.2047532745 0.1542880548 C2 0.5043514000 1 H1_0 H 0.9515217198 0.7104982165 0.4279978541 H 0.0677642000 0 H2_0 H 0.9267635993 1.0828313730 0.3776868888 H 0.0677642000 0 H3_0 H 0.9632729199 0.8065116228 0.2955429428 H 0.0677642000 0 H8_0 H 0.8918609049 0.4947708350 0.1724189128 H 0.1201610000 0 C3_0 C 0.6122193543 0.2684996213 0.3277377860 C3 -0.3694294000 2 C7_0 C 0.6674776230 0.5609556095 0.1985755424 C3 -0.1393062000 2 N2_0 N 0.7668619380 0.0374075619 0.0871771778 N -0.4826460000 1 N1_0 N 0.6046162524 0.1070487153 0.4259525200 N 0.6580224000 2 C4_0 C 0.5627066606 0.2896543720 0.2635153009 C3 -0.0094750000 2 C6_0 C 0.6180004797 0.5839147455 0.1374437634 C3 -0.1201610000 2 H7_0 H 0.7074381772 0.6764749300 0.1725329931 H 0.1201610000 0 O0_0 O 0.5556231476 -0.0033110323 0.4493346933 O1 -0.3770620000 2 O1_0 O 0.6477446937 0.0804501710 0.4857454761 O1 -0.3770620000 2 C5_0 C 0.5650301106 0.4435030797 0.1685051786 C3 -0.1201610000 2 H4_0 H 0.5227350879 0.1802652325 0.2919700605 H 0.1201610000 0 H6_0 H 0.6207494727 0.7179483598 0.0647131198 H 0.1201610000 0 H5_0 H 0.5263360888 0.4582726354 0.1193813409 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2746 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 8.9101422163 _cell_length_b 14.2101353364 _cell_length_c 19.0576617291 _cell_angle_alpha 90.0000000000 _cell_angle_beta 95.1677291302 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.6337781583 -0.4262059720 -0.8846600712 S2 -0.0456008000 3 C8_0 C -0.8228415917 -0.4166161303 -0.9120949338 C3 0.4517458000 2 C11_0 C -0.5782212009 -0.3858683977 -0.9640934630 C3 0.0995224000 2 N0_0 N -0.9336160025 -0.4446224682 -0.8693507445 N -0.5066723000 2 C9_0 C -0.8417670911 -0.3827296748 -0.9809000686 C3 -0.4854364000 2 C1_0 C -0.4157200645 -0.3764184735 -0.9758320763 C4 -0.1639421000 3 C10_0 C -0.7018979158 -0.3656461457 -1.0098871552 C3 -0.1193350000 2 C2_0 C -1.0405528531 -0.3859226023 -0.8457259639 C3 0.4659746000 2 H0_0 H -0.9510874818 -0.5150841695 -0.8610797647 H 0.3325750000 0 C0_0 C -0.9846078936 -0.3708295933 -1.0183900204 C2 0.5043514000 1 H1_0 H -0.4033887532 -0.3607508578 -1.0313013614 H 0.0677642000 0 H2_0 H -0.3527042143 -0.4412772253 -0.9623796623 H 0.0677642000 0 H3_0 H -0.3619631406 -0.3187522036 -0.9444421938 H 0.0677642000 0 H8_0 H -0.6952497351 -0.3407482904 -1.0634935288 H 0.1201610000 0 C3_0 C -1.1711201660 -0.4202987170 -0.8156654515 C3 -0.3694294000 2 C7_0 C -1.0242768670 -0.2870743290 -0.8491559801 C3 -0.1393062000 2 N2_0 N -1.1024278494 -0.3625230198 -1.0501529586 N -0.4826460000 1 N1_0 N -1.2019414599 -0.5188700229 -0.8098650172 N 0.6580224000 2 C4_0 C -1.2772065028 -0.3575042700 -0.7912359475 C3 -0.0094750000 2 C6_0 C -1.1288499880 -0.2266772261 -0.8244113414 C3 -0.1201610000 2 H7_0 H -0.9233355610 -0.2592589523 -0.8698288474 H 0.1201610000 0 O0_0 O -1.3259325152 -0.5445208891 -0.7907729718 O1 -0.3770620000 2 O1_0 O -1.1030959568 -0.5777584229 -0.8245811718 O1 -0.3770620000 2 C5_0 C -1.2574084234 -0.2615033232 -0.7951828049 C3 -0.1201610000 2 H4_0 H -1.3740835228 -0.3879088366 -0.7688190938 H 0.1201610000 0 H6_0 H -1.1093307924 -0.1510443683 -0.8261099226 H 0.1201610000 0 H5_0 H -1.3384021691 -0.2133829588 -0.7750495175 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2747 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P n a 2_1' _symmetry_Int_Tables_number 33 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z+1/2 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z+1/2 _cell_length_a 19.1866457625 _cell_length_b 4.1172126787 _cell_length_c 16.0824855192 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6100543005 0.5945254528 0.5995078035 S2 -0.0456008000 3 C8_0 C 0.6064249833 0.4036330802 0.5038804056 C3 0.4517458000 2 C11_0 C 0.5247481116 0.4892560218 0.6244869802 C3 0.0995224000 2 N0_0 N 0.6561217956 0.4055432094 0.4425994760 N -0.5066723000 2 C9_0 C 0.5412908255 0.2546015076 0.4936680138 C3 -0.4854364000 2 C1_0 C 0.4936495084 0.5993070488 0.7044011938 C4 -0.1639421000 3 C10_0 C 0.4956489182 0.3068507601 0.5624646978 C3 -0.1193350000 2 C2_0 C 0.7209513431 0.5442917381 0.4395443859 C3 0.4659746000 2 H0_0 H 0.6416003144 0.3136830177 0.3851390521 H 0.3325750000 0 C0_0 C 0.5240419817 0.0731084176 0.4225923313 C2 0.5043514000 1 H1_0 H 0.4372682387 0.5536880728 0.7043681758 H 0.0677642000 0 H2_0 H 0.5015092300 0.8600060052 0.7148755825 H 0.0677642000 0 H3_0 H 0.5152093247 0.4699606589 0.7582995225 H 0.0677642000 0 H8_0 H 0.4431085466 0.2079717466 0.5653824036 H 0.1201610000 0 C3_0 C 0.7574991467 0.5718296468 0.3619865560 C3 -0.3694294000 2 C7_0 C 0.7549187154 0.6672822872 0.5108849892 C3 -0.1393062000 2 N2_0 N 0.5103326835 -0.0827908095 0.3639560058 N -0.4826460000 1 N1_0 N 0.7299295977 0.4482099366 0.2849627135 N 0.6580224000 2 C4_0 C 0.8230835479 0.7226788754 0.3581978663 C3 -0.0094750000 2 C6_0 C 0.8195797427 0.8153015722 0.5055755881 C3 -0.1201610000 2 H7_0 H 0.7312596731 0.6413910752 0.5719934662 H 0.1201610000 0 O0_0 O 0.7619076718 0.4998454426 0.2189670342 O1 -0.3770620000 2 O1_0 O 0.6736482160 0.2866963723 0.2861942375 O1 -0.3770620000 2 C5_0 C 0.8540913740 0.8464388963 0.4289932821 C3 -0.1201610000 2 H4_0 H 0.8486671361 0.7363477253 0.2979311132 H 0.1201610000 0 H6_0 H 0.8433782847 0.9052067274 0.5626994268 H 0.1201610000 0 H5_0 H 0.9051094949 0.9602855142 0.4248844138 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2748 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z _cell_length_a 10.9546494076 _cell_length_b 4.7045919608 _cell_length_c 12.2286462548 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.9519652426 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.8840426462 0.7829168997 0.1419350195 S2 -0.0456008000 3 C8_0 C -0.7698050367 0.7920328015 0.2176200755 C3 0.4517458000 2 C11_0 C -0.7753106463 0.7413330329 0.0137872734 C3 0.0995224000 2 N0_0 N -0.8053877270 0.8045520365 0.3337488323 N -0.5066723000 2 C9_0 C -0.6501407249 0.7694049581 0.1441323722 C3 -0.4854364000 2 C1_0 C -0.8157488099 0.7017823737 -0.0933272323 C4 -0.1639421000 3 C10_0 C -0.6554585587 0.7442961447 0.0286509087 C3 -0.1193350000 2 C2_0 C -0.7550564279 0.9679609388 0.4048582572 C3 0.4659746000 2 H0_0 H -0.8796956663 0.6820791574 0.3758797110 H 0.3325750000 0 C0_0 C -0.5363446696 0.7463292552 0.1781771376 C2 0.5043514000 1 H1_0 H -0.8509685645 0.4851348867 -0.1000308810 H 0.0677642000 0 H2_0 H -0.7349119545 0.7347406396 -0.1651395695 H 0.0677642000 0 H3_0 H -0.8905486509 0.8499373097 -0.1016899170 H 0.0677642000 0 H8_0 H -0.5722272756 0.7237641583 -0.0404663734 H 0.1201610000 0 C3_0 C -0.7975241105 0.9425928370 0.5247043209 C3 -0.3694294000 2 C7_0 C -0.6617137566 1.1745764872 0.3639103106 C3 -0.1393062000 2 N2_0 N -0.4403354572 0.7224523601 0.2035201885 N -0.4826460000 1 N1_0 N -0.8955075121 0.7487104253 0.5771572288 N 0.6580224000 2 C4_0 C -0.7452965072 1.1102976796 0.5968711317 C3 -0.0094750000 2 C6_0 C -0.6106711546 1.3364078574 0.4361889135 C3 -0.1201610000 2 H7_0 H -0.6307344349 1.2083691476 0.2734561014 H 0.1201610000 0 O0_0 O -0.9409113576 0.7633790600 0.6809484743 O1 -0.3770620000 2 O1_0 O -0.9331139368 0.5663548802 0.5173868649 O1 -0.3770620000 2 C5_0 C -0.6510929063 1.3035400990 0.5536004087 C3 -0.1201610000 2 H4_0 H -0.7800438117 1.0814042596 0.6872979447 H 0.1201610000 0 H6_0 H -0.5382753321 1.4919011693 0.4004756287 H 0.1201610000 0 H5_0 H -0.6095363908 1.4278522654 0.6103766971 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2749 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 13.1669530883 _cell_length_b 13.2458401972 _cell_length_c 15.7286869841 _cell_angle_alpha 90.0000000000 _cell_angle_beta 59.4242829622 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.6213449837 0.5547107200 -0.9305533687 S2 -0.0456008000 3 C8_0 C 0.7404272451 0.6081635357 -1.0336993707 C3 0.4517458000 2 C11_0 C 0.7100541473 0.4883267420 -0.8976515918 C3 0.0995224000 2 N0_0 N 0.7352770468 0.6775307349 -1.0962752613 N -0.5066723000 2 C9_0 C 0.8459833385 0.5731175256 -1.0421899439 C3 -0.4854364000 2 C1_0 C 0.6593764757 0.4249647814 -0.8067354043 C4 -0.1639421000 3 C10_0 C 0.8262984931 0.5060988117 -0.9639323565 C3 -0.1193350000 2 C2_0 C 0.6410226160 0.7188416432 -1.0985806882 C3 0.4659746000 2 H0_0 H 0.8148247960 0.7058633066 -1.1514097723 H 0.3325750000 0 C0_0 C 0.9612125144 0.5970033865 -1.1180325747 C2 0.5043514000 1 H1_0 H 0.6067262444 0.3616548457 -0.8088656782 H 0.0677642000 0 H2_0 H 0.6030631002 0.4694525542 -0.7398786954 H 0.0677642000 0 H3_0 H 0.7324332271 0.3946879392 -0.7998684731 H 0.0677642000 0 H8_0 H 0.8970046919 0.4723883297 -0.9570573482 H 0.1201610000 0 C3_0 C 0.6583283717 0.7929275928 -1.1713695015 C3 -0.3694294000 2 C7_0 C 0.5227680932 0.6914985419 -1.0313260226 C3 -0.1393062000 2 N2_0 N 1.0602716528 0.6103133980 -1.1782245753 N -0.4826460000 1 N1_0 N 0.7731719914 0.8296876376 -1.2445932070 N 0.6580224000 2 C4_0 C 0.5623700674 0.8355337912 -1.1737540432 C3 -0.0094750000 2 C6_0 C 0.4292722693 0.7342437766 -1.0351044664 C3 -0.1201610000 2 H7_0 H 0.5017146109 0.6363285535 -0.9736151007 H 0.1201610000 0 O0_0 O 0.8607050108 0.8081066809 -1.2365208628 O1 -0.3770620000 2 O1_0 O 0.7824064330 0.8832176456 -1.3136371608 O1 -0.3770620000 2 C5_0 C 0.4478837382 0.8069171534 -1.1065108002 C3 -0.1201610000 2 H4_0 H 0.5816443612 0.8936587209 -1.2287081649 H 0.1201610000 0 H6_0 H 0.3403370132 0.7103888361 -0.9802165583 H 0.1201610000 0 H5_0 H 0.3740799410 0.8415041792 -1.1084621663 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2750 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 8.4965374121 _cell_length_b 6.3435683713 _cell_length_c 24.8867320726 _cell_angle_alpha 90.0000000000 _cell_angle_beta 66.9415841602 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -1.0688858732 0.2312992466 0.1584773514 S2 -0.0456008000 3 C8_0 C -1.2279258804 0.2388395427 0.1321469298 C3 0.4517458000 2 C11_0 C -1.2104580344 0.1984437087 0.2299501181 C3 0.0995224000 2 N0_0 N -1.1886829578 0.2627836696 0.0727284047 N -0.5066723000 2 C9_0 C -1.3879036211 0.2139170607 0.1779595722 C3 -0.4854364000 2 C1_0 C -1.1464585613 0.1845962759 0.2778721343 C4 -0.1639421000 3 C10_0 C -1.3759711890 0.1934345751 0.2334568545 C3 -0.1193350000 2 C2_0 C -1.2474461344 0.4205417224 0.0477560801 C3 0.4659746000 2 H0_0 H -1.1020651642 0.1614474270 0.0439140534 H 0.3325750000 0 C0_0 C -1.5416714635 0.2000934819 0.1690509389 C2 0.5043514000 1 H1_0 H -1.0073532912 0.1627295449 0.2606926739 H 0.0677642000 0 H2_0 H -1.2062268018 0.0521179053 0.3071393819 H 0.0677642000 0 H3_0 H -1.1765054259 0.3293785626 0.3042729926 H 0.0677642000 0 H8_0 H -1.4875880373 0.1744694781 0.2740148522 H 0.1201610000 0 C3_0 C -1.2107978061 0.4272014645 -0.0134427365 C3 -0.3694294000 2 C7_0 C -1.3472529994 0.5882492665 0.0817122786 C3 -0.1393062000 2 N2_0 N -1.6677937007 0.1865323775 0.1607444210 N -0.4826460000 1 N1_0 N -1.1052295276 0.2722924200 -0.0537941082 N 0.6580224000 2 C4_0 C -1.2757954239 0.5890884978 -0.0374274842 C3 -0.0094750000 2 C6_0 C -1.4077463594 0.7484446401 0.0572631059 C3 -0.1201610000 2 H7_0 H -1.3735877846 0.5908743770 0.1281504899 H 0.1201610000 0 O0_0 O -1.0304290748 0.1366158647 -0.0350795580 O1 -0.3770620000 2 O1_0 O -1.0884767029 0.2773020489 -0.1056956520 O1 -0.3770620000 2 C5_0 C -1.3728322528 0.7493501956 -0.0027752161 C3 -0.1201610000 2 H4_0 H -1.2477520899 0.5844555929 -0.0839218227 H 0.1201610000 0 H6_0 H -1.4835998335 0.8744088310 0.0853668149 H 0.1201610000 0 H5_0 H -1.4203796165 0.8735879124 -0.0225640693 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2751 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'F d d d' _symmetry_Int_Tables_number 70 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 -x,y,-z 4 x,-y,-z 5 -x+1/4,-y+1/4,-z+1/4 6 x+1/4,y+1/4,-z+1/4 7 x+1/4,-y+1/4,z+1/4 8 -x+1/4,y+1/4,z+1/4 9 x,y+1/2,z+1/2 10 -x,-y+1/2,z+1/2 11 -x,y+1/2,-z+1/2 12 x,-y+1/2,-z+1/2 13 -x+1/4,-y+3/4,-z+3/4 14 x+1/4,y+3/4,-z+3/4 15 x+1/4,-y+3/4,z+3/4 16 -x+1/4,y+3/4,z+3/4 17 x+1/2,y,z+1/2 18 -x+1/2,-y,z+1/2 19 -x+1/2,y,-z+1/2 20 x+1/2,-y,-z+1/2 21 -x+3/4,-y+1/4,-z+3/4 22 x+3/4,y+1/4,-z+3/4 23 x+3/4,-y+1/4,z+3/4 24 -x+3/4,y+1/4,z+3/4 25 x+1/2,y+1/2,z 26 -x+1/2,-y+1/2,z 27 -x+1/2,y+1/2,-z 28 x+1/2,-y+1/2,-z 29 -x+3/4,-y+3/4,-z+1/4 30 x+3/4,y+3/4,-z+1/4 31 x+3/4,-y+3/4,z+1/4 32 -x+3/4,y+3/4,z+1/4 _cell_length_a 44.4811808530 _cell_length_b 32.1271209653 _cell_length_c 6.9281467490 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3534883250 -0.0425382237 -1.2025759319 S2 -0.0456008000 3 C8_0 C 0.3652224070 -0.0924009224 -1.1491002505 C3 0.4517458000 2 C11_0 C 0.3157138060 -0.0552406695 -1.1788676318 C3 0.0995224000 2 N0_0 N 0.3941556673 -0.1070322831 -1.1433596597 N -0.5066723000 2 C9_0 C 0.3402392862 -0.1180721087 -1.1131866700 C3 -0.4854364000 2 C1_0 C 0.2922061283 -0.0233670389 -1.2200220523 C4 -0.1639421000 3 C10_0 C 0.3123663569 -0.0962767918 -1.1302302917 C3 -0.1193350000 2 C2_0 C 0.4212398626 -0.0879129607 -1.1733334003 C3 0.4659746000 2 H0_0 H 0.3969500454 -0.1384844925 -1.1142410793 H 0.3325750000 0 C0_0 C 0.3431330112 -0.1606941733 -1.0692328271 C2 0.5043514000 1 H1_0 H 0.2997969180 0.0083111302 -1.1875132417 H 0.0677642000 0 H2_0 H 0.2719697641 -0.0299628528 -1.1348414100 H 0.0677642000 0 H3_0 H 0.2859500273 -0.0238645911 -1.3735945770 H 0.0677642000 0 H8_0 H 0.2905795407 -0.1109651153 -1.1086107224 H 0.1201610000 0 C3_0 C 0.4484948329 -0.1117597148 -1.1678757798 C3 -0.3694294000 2 C7_0 C 0.4241884610 -0.0449282793 -1.2119707517 C3 -0.1393062000 2 N2_0 N 0.3460999713 -0.1961007128 -1.0332004650 N -0.4826460000 1 N1_0 N 0.4490271316 -0.1557433966 -1.1295031861 N 0.6580224000 2 C4_0 C 0.4764322793 -0.0929614634 -1.2040729230 C3 -0.0094750000 2 C6_0 C 0.4519222083 -0.0270617909 -1.2468286479 C3 -0.1201610000 2 H7_0 H 0.4046956849 -0.0245567356 -1.2153031726 H 0.1201610000 0 O0_0 O 0.4245994571 -0.1745350242 -1.0942818122 O1 -0.3770620000 2 O1_0 O 0.4735409886 -0.1744702925 -1.1314283656 O1 -0.3770620000 2 C5_0 C 0.4783845089 -0.0509617798 -1.2442914648 C3 -0.1201610000 2 H4_0 H 0.4962366633 -0.1127551015 -1.1982072864 H 0.1201610000 0 H6_0 H 0.4524686987 0.0062648270 -1.2763046290 H 0.1201610000 0 H5_0 H 0.5002321767 -0.0368998437 -1.2716335878 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2752 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'P 3_1 2 1' _symmetry_Int_Tables_number 152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z+1/3 3 -x+y,-x,z+2/3 4 y,x,-z 5 x-y,-y,-z+2/3 6 -x,-x+y,-z+1/3 _cell_length_a 8.8790444035 _cell_length_b 8.8790444035 _cell_length_c 26.9381130044 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.1273363139 0.2615693040 -0.6484562956 S2 -0.0456008000 3 C8_0 C -0.0342867862 0.3148272725 -0.6416171402 C3 0.4517458000 2 C11_0 C 0.2308998003 0.3665071461 -0.5939192640 C3 0.0995224000 2 N0_0 N -0.1784184709 0.2613330941 -0.6711828815 N -0.5066723000 2 C9_0 C -0.0058148548 0.4130380783 -0.5982715308 C3 -0.4854364000 2 C1_0 C 0.3909092516 0.3672983013 -0.5772076880 C4 -0.1639421000 3 C10_0 C 0.1454558392 0.4410040599 -0.5717874543 C3 -0.1193350000 2 C2_0 C -0.2273819427 0.1670437162 -0.7144157759 C3 0.4659746000 2 H0_0 H -0.2749084335 0.2839283748 -0.6580652479 H 0.3325750000 0 C0_0 C -0.1192552550 0.4692302602 -0.5811191910 C2 0.5043514000 1 H1_0 H 0.3647869676 0.2353018456 -0.5685225087 H 0.0677642000 0 H2_0 H 0.4437419354 0.4489503996 -0.5440922923 H 0.0677642000 0 H3_0 H 0.4929748978 0.4189687875 -0.6055911900 H 0.0677642000 0 H8_0 H 0.1897085990 0.5151429944 -0.5374468860 H 0.1201610000 0 C3_0 C -0.3964216884 0.1077791334 -0.7354728350 C3 -0.3694294000 2 C7_0 C -0.1166538117 0.1232414861 -0.7405497617 C3 -0.1393062000 2 N2_0 N -0.2132691923 0.5145210895 -0.5654865084 N -0.4826460000 1 N1_0 N -0.5195726906 0.1497047669 -0.7145470894 N 0.6580224000 2 C4_0 C -0.4497502296 0.0033564433 -0.7783250834 C3 -0.0094750000 2 C6_0 C -0.1726046941 0.0196483762 -0.7824154952 C3 -0.1201610000 2 H7_0 H 0.0170745138 0.1744911519 -0.7286152253 H 0.1201610000 0 O0_0 O -0.4850290170 0.2293119769 -0.6733531404 O1 -0.3770620000 2 O1_0 O -0.6576701648 0.1075391178 -0.7370553950 O1 -0.3770620000 2 C5_0 C -0.3408100480 -0.0437970928 -0.8014483746 C3 -0.1201610000 2 H4_0 H -0.5798870395 -0.0388278178 -0.7921880283 H 0.1201610000 0 H6_0 H -0.0831225077 -0.0131575474 -0.8005239686 H 0.1201610000 0 H5_0 H -0.3828284608 -0.1259665256 -0.8343758383 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2753 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c n' _symmetry_Int_Tables_number 60 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y+1/2,z+1/2 3 -x,y,-z+1/2 4 x+1/2,-y+1/2,-z 5 -x,-y,-z 6 x+1/2,y+1/2,-z+1/2 7 x,-y,z+1/2 8 -x+1/2,y+1/2,z _cell_length_a 6.7817547696 _cell_length_b 23.3192102481 _cell_length_c 15.6579600789 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2493558038 0.6059873589 0.4453971490 S2 -0.0456008000 3 C8_0 C -0.2499624555 0.5953680117 0.3366918256 C3 0.4517458000 2 C11_0 C -0.2486964888 0.6800401523 0.4358113135 C3 0.0995224000 2 N0_0 N -0.2503548368 0.5431676743 0.2960320450 N -0.5066723000 2 C9_0 C -0.2498833063 0.6482964914 0.2938743979 C3 -0.4854364000 2 C1_0 C -0.2477104565 0.7156778616 0.5149736584 C4 -0.1639421000 3 C10_0 C -0.2491392366 0.6958616920 0.3516308264 C3 -0.1193350000 2 C2_0 C -0.2504576104 0.4883630536 0.3280025997 C3 0.4659746000 2 H0_0 H -0.2501568405 0.5433233761 0.2298891415 H 0.3325750000 0 C0_0 C -0.2503285874 0.6526833661 0.2041045273 C2 0.5043514000 1 H1_0 H -0.1174569602 0.7068037413 0.5546327867 H 0.0677642000 0 H2_0 H -0.3776071996 0.7070614235 0.5549782432 H 0.0677642000 0 H3_0 H -0.2472891647 0.7615334784 0.4999270554 H 0.0677642000 0 H8_0 H -0.2489366113 0.7402047749 0.3299740428 H 0.1201610000 0 C3_0 C -0.2499302607 0.4401127747 0.2710898083 C3 -0.3694294000 2 C7_0 C -0.2509031169 0.4756698056 0.4164105203 C3 -0.1393062000 2 N2_0 N -0.2507084611 0.6552369476 0.1293572895 N -0.4826460000 1 N1_0 N -0.2491666789 0.4459272163 0.1798754577 N 0.6580224000 2 C4_0 C -0.2500797908 0.3836253995 0.3028130417 C3 -0.0094750000 2 C6_0 C -0.2510182491 0.4199174011 0.4462841325 C3 -0.1201610000 2 H7_0 H -0.2512169439 0.5097978217 0.4635919125 H 0.1201610000 0 O0_0 O -0.2483965735 0.4017749568 0.1351109412 O1 -0.3770620000 2 O1_0 O -0.2492474583 0.4956908162 0.1467189870 O1 -0.3770620000 2 C5_0 C -0.2506566427 0.3733339914 0.3894722819 C3 -0.1201610000 2 H4_0 H -0.2497241786 0.3490500364 0.2561902530 H 0.1201610000 0 H6_0 H -0.2513641367 0.4119613400 0.5148388878 H 0.1201610000 0 H5_0 H -0.2507940355 0.3296771042 0.4139784739 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2754 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'R 3 c' _symmetry_Int_Tables_number 161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -y,-x,z+1/2 5 -x+y,y,z+1/2 6 x,x-y,z+1/2 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -y+2/3,-x+1/3,z+5/6 11 -x+y+2/3,y+1/3,z+5/6 12 x+2/3,x-y+1/3,z+5/6 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -y+1/3,-x+2/3,z+1/6 17 -x+y+1/3,y+2/3,z+1/6 18 x+1/3,x-y+2/3,z+1/6 _cell_length_a 24.4683614462 _cell_length_b 24.4683614462 _cell_length_c 11.1952054177 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2654630095 0.1954587848 -0.6026702808 S2 -0.0456008000 3 C8_0 C -0.2480404928 0.1394376886 -0.6556503530 C3 0.4517458000 2 C11_0 C -0.2806351862 0.2134167152 -0.7446893603 C3 0.0995224000 2 N0_0 N -0.2246537000 0.1085118359 -0.5892060608 N -0.5066723000 2 C9_0 C -0.2543377001 0.1351017514 -0.7799764239 C3 -0.4854364000 2 C1_0 C -0.3000927774 0.2617409201 -0.7614050259 C4 -0.1639421000 3 C10_0 C -0.2725472450 0.1776101031 -0.8287339759 C3 -0.1193350000 2 C2_0 C -0.2261044774 0.0992428869 -0.4680776931 C3 0.4659746000 2 H0_0 H -0.1961469380 0.0947730668 -0.6323441544 H 0.3325750000 0 C0_0 C -0.2424971269 0.0945592680 -0.8506647567 C2 0.5043514000 1 H1_0 H -0.3422728051 0.2502112506 -0.7082233092 H 0.0677642000 0 H2_0 H -0.3113937786 0.2631513127 -0.8558662271 H 0.0677642000 0 H3_0 H -0.2621980776 0.3089782981 -0.7352581293 H 0.0677642000 0 H8_0 H -0.2794397337 0.1809464686 -0.9237374019 H 0.1201610000 0 C3_0 C -0.1853130228 0.0802731012 -0.4128474340 C3 -0.3694294000 2 C7_0 C -0.2674116687 0.1076298567 -0.3919383537 C3 -0.1393062000 2 N2_0 N -0.2319666594 0.0620596346 -0.9118786650 N -0.4826460000 1 N1_0 N -0.1431040892 0.0672620247 -0.4798247517 N 0.6580224000 2 C4_0 C -0.1845459862 0.0741886351 -0.2880975716 C3 -0.0094750000 2 C6_0 C -0.2670669448 0.0994494890 -0.2697895127 C3 -0.1201610000 2 H7_0 H -0.3014597593 0.1186915781 -0.4308958849 H 0.1201610000 0 O0_0 O -0.1065200939 0.0541829328 -0.4258332780 O1 -0.3770620000 2 O1_0 O -0.1446871583 0.0681519024 -0.5931232972 O1 -0.3770620000 2 C5_0 C -0.2250814170 0.0833741891 -0.2161353504 C3 -0.1201610000 2 H4_0 H -0.1509274362 0.0623235318 -0.2501594477 H 0.1201610000 0 H6_0 H -0.3001301229 0.1058244801 -0.2146578855 H 0.1201610000 0 H5_0 H -0.2247638156 0.0773239907 -0.1197570724 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2755 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 6.8995761916 _cell_length_b 7.0162539534 _cell_length_c 13.4215256463 _cell_angle_alpha 79.9970494234 _cell_angle_beta 74.7125922435 _cell_angle_gamma 78.0148625158 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.0998488583 0.8296786670 0.7355764845 S2 -0.0456008000 3 C8_0 C -0.0412418012 1.0602726133 0.7480589375 C3 0.4517458000 2 C11_0 C 0.2087352726 0.8903103017 0.6052957246 C3 0.0995224000 2 N0_0 N -0.1611210296 1.1057256503 0.8443558376 N -0.5066723000 2 C9_0 C -0.0054217624 1.1815280358 0.6528674820 C3 -0.4854364000 2 C1_0 C 0.3586493172 0.7414380363 0.5444773609 C4 -0.1639421000 3 C10_0 C 0.1369204725 1.0819027698 0.5719656954 C3 -0.1193350000 2 C2_0 C -0.3636091162 1.1888801835 0.8654536149 C3 0.4659746000 2 H0_0 H -0.0997185794 1.0679192204 0.9084440864 H 0.3325750000 0 C0_0 C -0.0917218822 1.3825562623 0.6400561485 C2 0.5043514000 1 H1_0 H 0.2852698902 0.6239286065 0.5337098815 H 0.0677642000 0 H2_0 H 0.4831756420 0.6733179955 0.5828911319 H 0.0677642000 0 H3_0 H 0.4263288271 0.8128063196 0.4672360557 H 0.0677642000 0 H8_0 H 0.1826048173 1.1533716659 0.4927150530 H 0.1201610000 0 C3_0 C -0.4727024348 1.2391689947 0.9663566066 C3 -0.3694294000 2 C7_0 C -0.4766799368 1.2226111238 0.7882967372 C3 -0.1393062000 2 N2_0 N -0.1632525095 1.5492625617 0.6295528672 N -0.4826460000 1 N1_0 N -0.3792344945 1.2052799151 1.0532603017 N 0.6580224000 2 C4_0 C -0.6811402805 1.3216798173 0.9859318714 C3 -0.0094750000 2 C6_0 C -0.6806958884 1.3047922521 0.8088219302 C3 -0.1201610000 2 H7_0 H -0.4000986188 1.1778476325 0.7120616736 H 0.1201610000 0 O0_0 O -0.1921738177 1.1295538597 1.0391942796 O1 -0.3770620000 2 O1_0 O -0.4833645682 1.2507947984 1.1391107690 O1 -0.3770620000 2 C5_0 C -0.7849858335 1.3563549618 0.9080545671 C3 -0.1201610000 2 H4_0 H -0.7552682069 1.3545845765 1.0647413789 H 0.1201610000 0 H6_0 H -0.7618951603 1.3264023121 0.7471585747 H 0.1201610000 0 H5_0 H -0.9464901580 1.4181973630 0.9238798129 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2756 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 12.6844342008 _cell_length_b 8.7739548340 _cell_length_c 12.5107133728 _cell_angle_alpha 90.0000000000 _cell_angle_beta 64.6187634319 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.1471690298 0.5175253075 0.1675510623 S2 -0.0456008000 3 C8_0 C -0.0543800525 0.5893429726 0.2232748735 C3 0.4517458000 2 C11_0 C -0.2651087084 0.5112235561 0.3047465052 C3 0.0995224000 2 N0_0 N 0.0600208376 0.6249302809 0.1473881300 N -0.5066723000 2 C9_0 C -0.1137710209 0.6048855067 0.3462044811 C3 -0.4854364000 2 C1_0 C -0.3825816016 0.4625528203 0.3166925436 C4 -0.1639421000 3 C10_0 C -0.2334181151 0.5593013601 0.3911272354 C3 -0.1193350000 2 C2_0 C 0.1579894659 0.5784232198 0.1597390357 C3 0.4659746000 2 H0_0 H 0.0743905611 0.6834109271 0.0709068278 H 0.3325750000 0 C0_0 C -0.0644323788 0.6666331559 0.4184459442 C2 0.5043514000 1 H1_0 H -0.4260423199 0.5542069218 0.2907580994 H 0.0677642000 0 H2_0 H -0.4382332466 0.4343757601 0.4094589285 H 0.0677642000 0 H3_0 H -0.3772425374 0.3613395522 0.2628405161 H 0.0677642000 0 H8_0 H -0.2931218229 0.5625099011 0.4846729152 H 0.1201610000 0 C3_0 C 0.2731110398 0.6288283458 0.0827582665 C3 -0.3694294000 2 C7_0 C 0.1494707592 0.4753942153 0.2500299781 C3 -0.1393062000 2 N2_0 N -0.0261260185 0.7187660722 0.4803398782 N -0.4826460000 1 N1_0 N 0.2963121152 0.7278835797 -0.0159686157 N 0.6580224000 2 C4_0 C 0.3706110713 0.5811292619 0.1000659948 C3 -0.0094750000 2 C6_0 C 0.2465062822 0.4281574178 0.2642784350 C3 -0.1201610000 2 H7_0 H 0.0642425078 0.4311984398 0.3093206925 H 0.1201610000 0 O0_0 O 0.2139191358 0.7635541985 -0.0417090108 O1 -0.3770620000 2 O1_0 O 0.3980890180 0.7759630010 -0.0747271427 O1 -0.3770620000 2 C5_0 C 0.3585141730 0.4814872455 0.1898062625 C3 -0.1201610000 2 H4_0 H 0.4553712321 0.6251372160 0.0393935629 H 0.1201610000 0 H6_0 H 0.2342209665 0.3473435987 0.3347314597 H 0.1201610000 0 H5_0 H 0.4346565922 0.4437978475 0.2015047814 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2757 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 21.1294631273 _cell_length_b 5.0310614178 _cell_length_c 23.5490478747 _cell_angle_alpha 90.0000000000 _cell_angle_beta 74.5302884322 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3923767399 0.4514818898 -0.1496656247 S2 -0.0456008000 3 C8_0 C 0.4341362091 0.6896270050 -0.1210726559 C3 0.4517458000 2 C11_0 C 0.3246615371 0.4633767714 -0.0893667952 C3 0.0995224000 2 N0_0 N 0.4958358743 0.7802160219 -0.1530749333 N -0.5066723000 2 C9_0 C 0.3965942743 0.7743129451 -0.0663144703 C3 -0.4854364000 2 C1_0 C 0.2658099186 0.2939477034 -0.0863887040 C4 -0.1639421000 3 C10_0 C 0.3344859444 0.6424824586 -0.0485334821 C3 -0.1193350000 2 C2_0 C 0.5534379329 0.6483247076 -0.1557103493 C3 0.4659746000 2 H0_0 H 0.4993540633 0.9216215972 -0.1852805390 H 0.3325750000 0 C0_0 C 0.4160269414 0.9760641096 -0.0326046995 C2 0.5043514000 1 H1_0 H 0.2276382442 0.3317693699 -0.0453718991 H 0.0677642000 0 H2_0 H 0.2781423503 0.0812730862 -0.0883903430 H 0.0677642000 0 H3_0 H 0.2446357392 0.3326991906 -0.1234129811 H 0.0677642000 0 H8_0 H 0.2992944589 0.6771600805 -0.0061885537 H 0.1201610000 0 C3_0 C 0.6138645229 0.7130666349 -0.1979545836 C3 -0.3694294000 2 C7_0 C 0.5552104551 0.4406117092 -0.1157462718 C3 -0.1393062000 2 N2_0 N 0.4294914720 1.1460675177 -0.0040031321 N -0.4826460000 1 N1_0 N 0.6176387656 0.9139790749 -0.2417411619 N 0.6580224000 2 C4_0 C 0.6720548822 0.5743115360 -0.1990444752 C3 -0.0094750000 2 C6_0 C 0.6126780564 0.3052103499 -0.1178332939 C3 -0.1201610000 2 H7_0 H 0.5103480384 0.3899583670 -0.0822859974 H 0.1201610000 0 O0_0 O 0.5662346267 1.0406501178 -0.2425572493 O1 -0.3770620000 2 O1_0 O 0.6709772009 0.9583121402 -0.2787469407 O1 -0.3770620000 2 C5_0 C 0.6717985242 0.3716062591 -0.1595499214 C3 -0.1201610000 2 H4_0 H 0.7169342613 0.6303735175 -0.2317377872 H 0.1201610000 0 H6_0 H 0.6113698618 0.1451416961 -0.0863341599 H 0.1201610000 0 H5_0 H 0.7172906154 0.2666986507 -0.1610374039 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2758 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 2_1 2_1 2_1' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -x,y+1/2,-z+1/2 4 x+1/2,-y+1/2,-z _cell_length_a 4.6004169683 _cell_length_b 11.9017134116 _cell_length_c 22.4606781767 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5600779984 0.5870963240 0.5592329113 S2 -0.0456008000 3 C8_0 C 0.5135658493 0.4835916873 0.6123774953 C3 0.4517458000 2 C11_0 C 0.6222081200 0.6909281430 0.6118890863 C3 0.0995224000 2 N0_0 N 0.4834626219 0.3739260960 0.5937403899 N -0.5066723000 2 C9_0 C 0.5382232685 0.5300074293 0.6695779883 C3 -0.4854364000 2 C1_0 C 0.7031572643 0.8073722580 0.5937417161 C4 -0.1639421000 3 C10_0 C 0.5964547291 0.6483324136 0.6682502069 C3 -0.1193350000 2 C2_0 C 0.3228643530 0.2882198642 0.6180810906 C3 0.4659746000 2 H0_0 H 0.6031139831 0.3480141896 0.5575751790 H 0.3325750000 0 C0_0 C 0.5383508974 0.4672618889 0.7227902472 C2 0.5043514000 1 H1_0 H 0.5700099134 0.8397237315 0.5569093989 H 0.0677642000 0 H2_0 H 0.9314862142 0.8113889176 0.5791742728 H 0.0677642000 0 H3_0 H 0.6758253704 0.8638994390 0.6319018444 H 0.0677642000 0 H8_0 H 0.6256394979 0.6991541184 0.7080766882 H 0.1201610000 0 C3_0 C 0.3522918718 0.1752981856 0.5970869184 C3 -0.3694294000 2 C7_0 C 0.1160132940 0.3068539561 0.6633978180 C3 -0.1393062000 2 N2_0 N 0.5424950074 0.4160205423 0.7673290832 N -0.4826460000 1 N1_0 N 0.5500433743 0.1453137071 0.5502719818 N 0.6580224000 2 C4_0 C 0.1881321058 0.0877641887 0.6220793776 C3 -0.0094750000 2 C6_0 C -0.0411705296 0.2192425763 0.6880358044 C3 -0.1201610000 2 H7_0 H 0.0782765008 0.3922472894 0.6786852628 H 0.1201610000 0 O0_0 O 0.7314882771 0.2168498863 0.5321383160 O1 -0.3770620000 2 O1_0 O 0.5407419393 0.0487237991 0.5288477015 O1 -0.3770620000 2 C5_0 C -0.0044523434 0.1084320101 0.6679310658 C3 -0.1201610000 2 H4_0 H 0.2212948411 0.0034821198 0.6047673998 H 0.1201610000 0 H6_0 H -0.1965259966 0.2381670042 0.7232877465 H 0.1201610000 0 H5_0 H -0.1269542606 0.0397291231 0.6877572166 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2759 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 26.9750871615 _cell_length_b 5.2125711356 _cell_length_c 20.5135864346 _cell_angle_alpha 90.0000000000 _cell_angle_beta 56.0484078023 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.7917745726 0.3867090467 -0.6332546107 S2 -0.0456008000 3 C8_0 C 0.8458685952 0.1611896250 -0.6558812452 C3 0.4517458000 2 C11_0 C 0.8242155143 0.4721866525 -0.7302867685 C3 0.0995224000 2 N0_0 N 0.8444334651 0.0177718853 -0.5974275539 N -0.5066723000 2 C9_0 C 0.8876743243 0.1515197537 -0.7368188945 C3 -0.4854364000 2 C1_0 C 0.7977058855 0.6772923978 -0.7524921143 C4 -0.1639421000 3 C10_0 C 0.8750923495 0.3311119948 -0.7784135539 C3 -0.1193350000 2 C2_0 C 0.8769150181 0.0776713996 -0.5667018941 C3 0.4659746000 2 H0_0 H 0.8124454191 -0.1209512998 -0.5672537570 H 0.3325750000 0 C0_0 C 0.9349857060 -0.0285459117 -0.7738574159 C2 0.5043514000 1 H1_0 H 0.7971370414 0.8626376667 -0.7266556254 H 0.0677642000 0 H2_0 H 0.7512927414 0.6340737063 -0.7318342726 H 0.0677642000 0 H3_0 H 0.8236858837 0.6964460263 -0.8165979323 H 0.0677642000 0 H8_0 H 0.9030906349 0.3561980522 -0.8418039092 H 0.1201610000 0 C3_0 C 0.8710242263 -0.0616106846 -0.5026869843 C3 -0.3694294000 2 C7_0 C 0.9179706420 0.2842732572 -0.5971651330 C3 -0.1393062000 2 N2_0 N 0.9731039822 -0.1809588002 -0.8059908050 N -0.4826460000 1 N1_0 N 0.8301816382 -0.2716807605 -0.4653635179 N 0.6580224000 2 C4_0 C 0.9050235027 0.0057096959 -0.4724761172 C3 -0.0094750000 2 C6_0 C 0.9508149306 0.3475901513 -0.5665804064 C3 -0.1201610000 2 H7_0 H 0.9236585156 0.3956680644 -0.6458574599 H 0.1201610000 0 O0_0 O 0.7979819661 -0.3375310999 -0.4896094609 O1 -0.3770620000 2 O1_0 O 0.8267674402 -0.3840117292 -0.4093490865 O1 -0.3770620000 2 C5_0 C 0.9446849298 0.2078926025 -0.5037134220 C3 -0.1201610000 2 H4_0 H 0.8982836595 -0.1059746800 -0.4234042862 H 0.1201610000 0 H6_0 H 0.9814790515 0.5095878230 -0.5927768880 H 0.1201610000 0 H5_0 H 0.9705785966 0.2574865104 -0.4795409364 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2760 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'C 2/c' _symmetry_Int_Tables_number 15 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y,-z+1/2 3 -x,-y,-z 4 x,-y,z+1/2 5 x+1/2,y+1/2,z 6 -x+1/2,y+1/2,-z+1/2 7 -x+1/2,-y+1/2,-z 8 x+1/2,-y+1/2,z+1/2 _cell_length_a 15.1528907758 _cell_length_b 10.0834750945 _cell_length_c 16.0763907183 _cell_angle_alpha 90.0000000000 _cell_angle_beta 97.1178106742 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.5645705309 0.1030474046 -0.9115837492 S2 -0.0456008000 3 C8_0 C -0.6201717464 0.2502189858 -0.9360686723 C3 0.4517458000 2 C11_0 C -0.6292905573 0.0630542571 -0.8338700553 C3 0.0995224000 2 N0_0 N -0.5990629509 0.3208277726 -1.0041534762 N -0.5066723000 2 C9_0 C -0.6860252153 0.2690215485 -0.8831389547 C3 -0.4854364000 2 C1_0 C -0.6178423752 -0.0670118948 -0.7894579371 C4 -0.1639421000 3 C10_0 C -0.6890521628 0.1623456725 -0.8245616550 C3 -0.1193350000 2 C2_0 C -0.6085146529 0.4543852194 -1.0206461997 C3 0.4659746000 2 H0_0 H -0.5794833772 0.2691541721 -1.0540357580 H 0.3325750000 0 C0_0 C -0.7498474361 0.3713788441 -0.8907157357 C2 0.5043514000 1 H1_0 H -0.6112197911 -0.0531648923 -0.7213048838 H 0.0677642000 0 H2_0 H -0.5596496348 -0.1221750125 -0.8047869103 H 0.0677642000 0 H3_0 H -0.6766594152 -0.1302460479 -0.8059269304 H 0.0677642000 0 H8_0 H -0.7358977403 0.1590560290 -0.7784202755 H 0.1201610000 0 C3_0 C -0.6073232736 0.5052353410 -1.1036726811 C3 -0.3694294000 2 C7_0 C -0.6184825897 0.5473624709 -0.9569355723 C3 -0.1393062000 2 N2_0 N -0.8055720186 0.4524660524 -0.8965451386 N -0.4826460000 1 N1_0 N -0.5929244938 0.4216977805 -1.1729080688 N 0.6580224000 2 C4_0 C -0.6217300753 0.6407673815 -1.1208859803 C3 -0.0094750000 2 C6_0 C -0.6319397403 0.6803061685 -0.9751304718 C3 -0.1201610000 2 H7_0 H -0.6140550897 0.5140758580 -0.8922339197 H 0.1201610000 0 O0_0 O -0.5683121829 0.3031133927 -1.1586530896 O1 -0.3770620000 2 O1_0 O -0.6056731671 0.4672223971 -1.2455755398 O1 -0.3770620000 2 C5_0 C -0.6354283402 0.7283846229 -1.0576277120 C3 -0.1201610000 2 H4_0 H -0.6206077505 0.6740881326 -1.1851516449 H 0.1201610000 0 H6_0 H -0.6392864493 0.7484729185 -0.9238775977 H 0.1201610000 0 H5_0 H -0.6471454456 0.8331864965 -1.0714479781 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2761 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'A b a 2' _symmetry_Int_Tables_number 41 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,z 3 x+1/2,-y+1/2,z 4 -x+1/2,y+1/2,z 5 x,y+1/2,z+1/2 6 -x,-y+1/2,z+1/2 7 x+1/2,-y,z+1/2 8 -x+1/2,y,z+1/2 _cell_length_a 11.2016845018 _cell_length_b 15.6888205827 _cell_length_c 13.7263609470 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.5547856203 -0.3044935167 0.6893504828 S2 -0.0456008000 3 C8_0 C 0.5304494172 -0.1961678911 0.7044808315 C3 0.4517458000 2 C11_0 C 0.4303958502 -0.3181116973 0.6157922266 C3 0.0995224000 2 N0_0 N 0.5972711968 -0.1426300366 0.7618865642 N -0.5066723000 2 C9_0 C 0.4297851692 -0.1716964337 0.6500077409 C3 -0.4854364000 2 C1_0 C 0.3993063539 -0.4044243499 0.5780473773 C4 -0.1639421000 3 C10_0 C 0.3736699523 -0.2420505003 0.6017695390 C3 -0.1193350000 2 C2_0 C 0.6977543472 -0.1583755811 0.8171462334 C3 0.4659746000 2 H0_0 H 0.5711032614 -0.0799251466 0.7634077079 H 0.3325750000 0 C0_0 C 0.3879000146 -0.0878190180 0.6365338284 C2 0.5043514000 1 H1_0 H 0.4560651555 -0.4231727199 0.5161261030 H 0.0677642000 0 H2_0 H 0.3059441180 -0.4053906518 0.5542929834 H 0.0677642000 0 H3_0 H 0.4083177601 -0.4535814595 0.6345852500 H 0.0677642000 0 H8_0 H 0.2933171642 -0.2350538457 0.5579357772 H 0.1201610000 0 C3_0 C 0.7680643668 -0.0902161100 0.8566124701 C3 -0.3694294000 2 C7_0 C 0.7391760489 -0.2415076420 0.8370051543 C3 -0.1393062000 2 N2_0 N 0.3507914368 -0.0195093191 0.6201072802 N -0.4826460000 1 N1_0 N 0.7317938055 -0.0023717879 0.8515424610 N 0.6580224000 2 C4_0 C 0.8747426969 -0.1061593891 0.9069589274 C3 -0.0094750000 2 C6_0 C 0.8436435583 -0.2563497810 0.8882623827 C3 -0.1201610000 2 H7_0 H 0.6882327263 -0.2969110469 0.8143970001 H 0.1201610000 0 O0_0 O 0.6229868105 0.0137336913 0.8368497052 O1 -0.3770620000 2 O1_0 O 0.8075763097 0.0546212846 0.8645189635 O1 -0.3770620000 2 C5_0 C 0.9135614952 -0.1886723839 0.9225878453 C3 -0.1201610000 2 H4_0 H 0.9234877891 -0.0517605477 0.9355922338 H 0.1201610000 0 H6_0 H 0.8698696375 -0.3223651474 0.9010609047 H 0.1201610000 0 H5_0 H 0.9959551123 -0.2005042464 0.9621964888 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2762 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'R -3' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,-z 5 y,-x+y,-z 6 x-y,x,-z 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -x+2/3,-y+1/3,-z+1/3 11 y+2/3,-x+y+1/3,-z+1/3 12 x-y+2/3,x+1/3,-z+1/3 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -x+1/3,-y+2/3,-z+2/3 17 y+1/3,-x+y+2/3,-z+2/3 18 x-y+1/3,x+2/3,-z+2/3 _cell_length_a 23.9940877003 _cell_length_b 23.9940877003 _cell_length_c 11.3158387497 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.2535027390 0.3594772175 0.1670609347 S2 -0.0456008000 3 C8_0 C 0.3049832968 0.3289456289 0.1537876249 C3 0.4517458000 2 C11_0 C 0.3157994949 0.4382918508 0.1783485175 C3 0.0995224000 2 N0_0 N 0.2877231024 0.2658808519 0.1345578367 N -0.5066723000 2 C9_0 C 0.3690783326 0.3796373976 0.1575724919 C3 -0.4854364000 2 C1_0 C 0.3015066741 0.4917463473 0.1918698920 C4 -0.1639421000 3 C10_0 C 0.3739988928 0.4411700160 0.1713910776 C3 -0.1193350000 2 C2_0 C 0.2301617424 0.2097228940 0.1455395353 C3 0.4659746000 2 H0_0 H 0.3235980556 0.2571553888 0.1054364133 H 0.3325750000 0 C0_0 C 0.4238543536 0.3725621682 0.1490081992 C2 0.5043514000 1 H1_0 H 0.3424834275 0.5333003365 0.2336078084 H 0.0677642000 0 H2_0 H 0.2592517835 0.4777079158 0.2480963985 H 0.0677642000 0 H3_0 H 0.2925990968 0.5071313085 0.1056060045 H 0.0677642000 0 H8_0 H 0.4199862797 0.4853553469 0.1795360275 H 0.1201610000 0 C3_0 C 0.2250096200 0.1494879084 0.1134987088 C3 -0.3694294000 2 C7_0 C 0.1733968628 0.2069693052 0.1878907674 C3 -0.1393062000 2 N2_0 N 0.4709858074 0.3695823782 0.1417643368 N -0.4826460000 1 N1_0 N 0.2781737425 0.1446852538 0.0674399684 N 0.6580224000 2 C4_0 C 0.1667414768 0.0911916184 0.1253344441 C3 -0.0094750000 2 C6_0 C 0.1158933097 0.1493347780 0.1961500815 C3 -0.1201610000 2 H7_0 H 0.1741212980 0.2509251190 0.2138947668 H 0.1201610000 0 O0_0 O 0.2709084298 0.0906859636 0.0461388111 O1 -0.3770620000 2 O1_0 O 0.3315326157 0.1955686951 0.0495829528 O1 -0.3770620000 2 C5_0 C 0.1121998350 0.0908215885 0.1656584842 C3 -0.1201610000 2 H4_0 H 0.1664871310 0.0470555579 0.1021482025 H 0.1201610000 0 H6_0 H 0.0733213232 0.1507885916 0.2251527793 H 0.1201610000 0 H5_0 H 0.0669303832 0.0455175625 0.1727194468 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2763 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 4.2116386205 _cell_length_b 13.3631391716 _cell_length_c 22.1150474868 _cell_angle_alpha 90.0000000000 _cell_angle_beta 75.7074776610 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S 0.3271590460 0.5435574362 -0.8528152338 S2 -0.0456008000 3 C8_0 C 0.2063564226 0.6213090341 -0.7885554489 C3 0.4517458000 2 C11_0 C 0.4818727110 0.6420202175 -0.9024118716 C3 0.0995224000 2 N0_0 N 0.0947936516 0.5764817907 -0.7311658923 N -0.5066723000 2 C9_0 C 0.2741136315 0.7215036628 -0.8062960466 C3 -0.4854364000 2 C1_0 C 0.6569996276 0.6238899264 -0.9689440499 C4 -0.1639421000 3 C10_0 C 0.4293005493 0.7313769454 -0.8714630670 C3 -0.1193350000 2 C2_0 C -0.1193336423 0.6112160158 -0.6782129556 C3 0.4659746000 2 H0_0 H 0.1870824492 0.5068934918 -0.7247445960 H 0.3325750000 0 C0_0 C 0.2337244214 0.8042239105 -0.7654036990 C2 0.5043514000 1 H1_0 H 0.4948246798 0.5946768392 -0.9969364871 H 0.0677642000 0 H2_0 H 0.8587071520 0.5700558218 -0.9726960850 H 0.0677642000 0 H3_0 H 0.7609588139 0.6944667026 -0.9903377273 H 0.0677642000 0 H8_0 H 0.5139996615 0.8029325564 -0.8928691308 H 0.1201610000 0 C3_0 C -0.1560624877 0.5618055538 -0.6194094944 C3 -0.3694294000 2 C7_0 C -0.3170522555 0.6962220579 -0.6787899307 C3 -0.1393062000 2 N2_0 N 0.2078798501 0.8736646368 -0.7322223789 N -0.4826460000 1 N1_0 N 0.0208128841 0.4724862064 -0.6125623505 N 0.6580224000 2 C4_0 C -0.3660997915 0.6005113154 -0.5649667931 C3 -0.0094750000 2 C6_0 C -0.5274920814 0.7322719591 -0.6250073016 C3 -0.1201610000 2 H7_0 H -0.3065069452 0.7331651210 -0.7229319082 H 0.1201610000 0 O0_0 O 0.2102312658 0.4343396044 -0.6603909967 O1 -0.3770620000 2 O1_0 O -0.0138723300 0.4342640290 -0.5598274282 O1 -0.3770620000 2 C5_0 C -0.5508721251 0.6850905967 -0.5672408935 C3 -0.1201610000 2 H4_0 H -0.3764008234 0.5624424506 -0.5211571940 H 0.1201610000 0 H6_0 H -0.6779352529 0.7973297437 -0.6287547058 H 0.1201610000 0 H5_0 H -0.7170169566 0.7125177706 -0.5246816499 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2764 _symmetry_cell_setting hexagonal _symmetry_space_group_name_H-M 'R -3' _symmetry_Int_Tables_number 148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -y,x-y,z 3 -x+y,-x,z 4 -x,-y,-z 5 y,-x+y,-z 6 x-y,x,-z 7 x+2/3,y+1/3,z+1/3 8 -y+2/3,x-y+1/3,z+1/3 9 -x+y+2/3,-x+1/3,z+1/3 10 -x+2/3,-y+1/3,-z+1/3 11 y+2/3,-x+y+1/3,-z+1/3 12 x-y+2/3,x+1/3,-z+1/3 13 x+1/3,y+2/3,z+2/3 14 -y+1/3,x-y+2/3,z+2/3 15 -x+y+1/3,-x+2/3,z+2/3 16 -x+1/3,-y+2/3,-z+2/3 17 y+1/3,-x+y+2/3,-z+2/3 18 x-y+1/3,x+2/3,-z+2/3 _cell_length_a 20.5179118359 _cell_length_b 20.5179118359 _cell_length_c 15.2724723894 _cell_angle_alpha 90.0000000000 _cell_angle_beta 90.0000000000 _cell_angle_gamma 120.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.2160157836 -0.2017239201 0.7531401574 S2 -0.0456008000 3 C8_0 C -0.2171256353 -0.1436866016 0.8344515555 C3 0.4517458000 2 C11_0 C -0.1462414676 -0.1268298799 0.6939587986 C3 0.0995224000 2 N0_0 N -0.2639130218 -0.1637017839 0.9053958376 N -0.5066723000 2 C9_0 C -0.1625734034 -0.0686364899 0.8168357606 C3 -0.4854364000 2 C1_0 C -0.1226663897 -0.1392620594 0.6059321368 C4 -0.1639421000 3 C10_0 C -0.1232669180 -0.0603413142 0.7369934076 C3 -0.1193350000 2 C2_0 C -0.3195436936 -0.2317044858 0.9354742200 C3 0.4659746000 2 H0_0 H -0.2553246826 -0.1204106357 0.9473173343 H 0.3325750000 0 C0_0 C -0.1511366878 -0.0089017977 0.8720811357 C2 0.5043514000 1 H1_0 H -0.1680559327 -0.1552136466 0.5577321889 H 0.0677642000 0 H2_0 H -0.1070921863 -0.1832693522 0.6060219652 H 0.0677642000 0 H3_0 H -0.0737281228 -0.0868228601 0.5830828842 H 0.0677642000 0 H8_0 H -0.0801958987 -0.0057796839 0.7127719189 H 0.1201610000 0 C3_0 C -0.3581800992 -0.2359325421 1.0154875127 C3 -0.3694294000 2 C7_0 C -0.3418599292 -0.3003404915 0.8915509638 C3 -0.1393062000 2 N2_0 N -0.1439326968 0.0394651609 0.9187697144 N -0.4826460000 1 N1_0 N -0.3446994397 -0.1704136438 1.0642394183 N 0.6580224000 2 C4_0 C -0.4130694670 -0.3058671717 1.0489387158 C3 -0.0094750000 2 C6_0 C -0.3970425731 -0.3684154755 0.9250062425 C3 -0.1201610000 2 H7_0 H -0.3150010940 -0.3005936092 0.8303401870 H 0.1201610000 0 O0_0 O -0.3779575267 -0.1789852114 1.1358791150 O1 -0.3770620000 2 O1_0 O -0.3012948006 -0.1060818679 1.0337665258 O1 -0.3770620000 2 C5_0 C -0.4324374992 -0.3718769755 1.0049625057 C3 -0.1201610000 2 H4_0 H -0.4402892069 -0.3061437492 1.1100504771 H 0.1201610000 0 H6_0 H -0.4131697103 -0.4198830256 0.8883392776 H 0.1201610000 0 H5_0 H -0.4742122181 -0.4256052706 1.0327563631 H 0.1201610000 0 #END ############################################# # Avant-garde Materials Simulation ############################################# data_2765 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 2_1/c' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,y+1/2,-z+1/2 3 -x,-y,-z 4 x,-y+1/2,z+1/2 _cell_length_a 10.4006487995 _cell_length_b 14.1572839365 _cell_length_c 8.5451274987 _cell_angle_alpha 90.0000000000 _cell_angle_beta 76.8129532677 _cell_angle_gamma 90.0000000000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_fftype _atom_site_charge _atom_site_hybridization S0_0 S -0.4862775638 0.1601573398 -0.9773668475 S2 -0.0456008000 3 C8_0 C -0.4509735385 0.2783935746 -0.9656368538 C3 0.4517458000 2 C11_0 C -0.6429399814 0.1714250784 -0.8529114999 C3 0.0995224000 2 N0_0 N -0.3372489984 0.3237822315 -1.0413813857 N -0.5066723000 2 C9_0 C -0.5576518801 0.3246795389 -0.8641906419 C3 -0.4854364000 2 C1_0 C -0.7286806387 0.0863128964 -0.8127533616 C4 -0.1639421000 3 C10_0 C -0.6661741254 0.2629516996 -0.8029428133 C3 -0.1193350000 2 C2_0 C -0.2313706203 0.2937472665 -1.1572153270 C3 0.4659746000 2 H0_0 H -0.3339165665 0.3951097863 -1.0191903206 H 0.3325750000 0 C0_0 C -0.5525723059 0.4206097046 -0.8238657184 C2 0.5043514000 1 H1_0 H -0.8221303662 0.1063318715 -0.7310705029 H 0.0677642000 0 H2_0 H -0.6806393918 0.0329401765 -0.7521055229 H 0.0677642000 0 H3_0 H -0.7511767171 0.0536856494 -0.9204242281 H 0.0677642000 0 H8_0 H -0.7579268646 0.2874235398 -0.7250476517 H 0.1201610000 0 C3_0 C -0.1403825603 0.3606530269 -1.2475585070 C3 -0.3694294000 2 C7_0 C -0.2061615511 0.1975885743 -1.1967112728 C3 -0.1393062000 2 N2_0 N -0.5443589385 0.5000319678 -0.7888410567 N -0.4826460000 1 N1_0 N -0.1482974774 0.4601262258 -1.2120567571 N 0.6580224000 2 C4_0 C -0.0362645222 0.3315418099 -1.3735380847 C3 -0.0094750000 2 C6_0 C -0.0995613235 0.1698136089 -1.3168562736 C3 -0.1201610000 2 H7_0 H -0.2687163390 0.1434166057 -1.1281295742 H 0.1201610000 0 O0_0 O -0.0902629016 0.5171522648 -1.3156330021 O1 -0.3770620000 2 O1_0 O -0.2110532873 0.4866723072 -1.0748885718 O1 -0.3770620000 2 C5_0 C -0.0141369628 0.2366111818 -1.4073425898 C3 -0.1201610000 2 H4_0 H 0.0264234206 0.3859400756 -1.4415156391 H 0.1201610000 0 H6_0 H -0.0821948421 0.0947231790 -1.3398849788 H 0.1201610000 0 H5_0 H 0.0695083565 0.2140944495 -1.5013623403 H 0.1201610000 0 #END